diff --git a/wizard_and_compile/README.md b/wizard_and_compile/README.md
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+++ b/wizard_and_compile/README.md
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+This mini-tutorial deals with two tools for setting up simulations using the
+OpenPathSampling CLI: the Wizard and the `compile` command.
+
+
+## Requirements
+
+This tutorial requires OpenPathSampling, the OpenPathSampling CLI, OpenMM, and
+OpenMMTools.
+
+## Alanine dipeptide
+
+The system we will study is alanine dipeptide. It's a boring, simple system,
+but one that you can easily run on a laptop, and one that illustrates the
+basics of path sampling very well.
+
+In this mini-tutorial, we provide the necessary (solvated and equilibrated)
+inputs to run TPS. To learn how to set up an OpenMM simulation, we recommend
+the [OpenMM documentation](http://docs.openmm.org). To learn how to get an
+initial trajectory for path sampling simulations, we have several other
+tutorials, such as the `simstore_and_cli` tutorial in this repository. Simple
+scripts to generate the necessary files (requiring OpenMMTools) are provided in
+the `prereqs` directory.
+
+
+## Target TPS setup
+
+* **Engine**: The engine should use the provided PDB for topology, and the
+ provided integrator and system XML files. That integrator uses a 2 fs
+ timestep; you should save frames every 20 fs, and abort any trajectory that
+ runs for 20 ps. (Note: timescales for practical biomolecular systems are
+ usually much longer, saving frames on the order of every picosecond and
+ allowing trajectories of 10s or even 100s of nanoseconds.)
+* **CVs**: The CVs we use here are the phi and psi dihedral angles. The atoms
+ that define them (counting from 0) are:
+
+ * *phi*: 4, 6, 8, 14
+ * *phi*: 6, 8, 14, 16
+
+ To learn how to identify those atom numbers in practice, we recommend the
+ [Python-based tutorial](http://github.com/openpathsampling/ops_tutorial),
+ which shows how to use MDTraj to identify them.
+
+* **States**: We'll look at the transition from the `C_7eq` state to the
+ `alpha_R` state. These states are defined by the following (in degrees):
+
+ * `C_7eq`: -180 <= phi < 0 and 100 <= psi < 200
+ * `alpha_R`: -180 <= phi < 0 and -100 <= psi < 0
+
+ Note that these are in degrees; since MDTraj reports dihedrals in radians,
+ you'll need to scale these numbers by pi/180 to get radians.
+
+* **TPS Details**: When setting up with the Wizard, use uniform shooting point
+ selection. When setting up with the ``compile`` command, an example with
+ uniform shooting point selection is already provided, and you should create a
+ second option with a Gaussian biased shooting point selection based on the
+ `psi` variable, with mean at 50 degrees and standard deviation 10 degrees.
+
+## Using the Wizard
+
+First, we recommend using the OPS Wizard to set up this simulation. The Wizard
+will guide you through every step necessary to set up the simulation. Start the
+Wizard with the command `openpathsampling wizard`.
+
+## Using the `compile` command
+
+For the part of this tutorial with the compile command,
diff --git a/wizard_and_compile/ad.pdb b/wizard_and_compile/ad.pdb
new file mode 100644
index 0000000..7aaec06
--- /dev/null
+++ b/wizard_and_compile/ad.pdb
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+REMARK 1 CREATED WITH OPENMM 7.1.1, 2017-09-12
+CRYST1 25.580 25.580 25.580 90.00 90.00 90.00 P 1 1
+HETATM 1 H1 ACE A 1 19.745 3.573 20.603 1.00 0.00 H
+HETATM 2 CH3 ACE A 1 18.882 3.072 21.040 1.00 0.00 C
+HETATM 3 H2 ACE A 1 19.299 2.583 21.920 1.00 0.00 H
+HETATM 4 H3 ACE A 1 18.428 2.368 20.342 1.00 0.00 H
+HETATM 5 C ACE A 1 17.901 4.069 21.635 1.00 0.00 C
+HETATM 6 O ACE A 1 16.732 3.819 21.870 1.00 0.00 O
+ATOM 7 N ALA A 2 18.376 5.305 21.721 1.00 0.00 N
+ATOM 8 H ALA A 2 19.385 5.264 21.729 1.00 0.00 H
+ATOM 9 CA ALA A 2 17.741 6.537 22.185 1.00 0.00 C
+ATOM 10 HA ALA A 2 16.674 6.456 21.975 1.00 0.00 H
+ATOM 11 CB ALA A 2 18.128 6.686 23.697 1.00 0.00 C
+ATOM 12 HB1 ALA A 2 17.646 7.564 24.127 1.00 0.00 H
+ATOM 13 HB2 ALA A 2 19.202 6.812 23.836 1.00 0.00 H
+ATOM 14 HB3 ALA A 2 17.804 5.840 24.302 1.00 0.00 H
+ATOM 15 C ALA A 2 18.239 7.806 21.423 1.00 0.00 C
+ATOM 16 O ALA A 2 19.120 7.699 20.619 1.00 0.00 O
+HETATM 17 N NME A 3 17.667 8.950 21.653 1.00 0.00 N
+HETATM 18 H NME A 3 16.917 8.869 22.326 1.00 0.00 H
+HETATM 19 C NME A 3 17.764 10.096 20.832 1.00 0.00 C
+HETATM 20 H1 NME A 3 16.789 10.514 20.583 1.00 0.00 H
+HETATM 21 H2 NME A 3 18.366 10.885 21.283 1.00 0.00 H
+HETATM 22 H3 NME A 3 18.270 9.740 19.934 1.00 0.00 H
+TER 23 NME A 3
+HETATM 24 O HOH B 1 13.823 21.349 19.068 1.00 0.00 O
+HETATM 25 H1 HOH B 1 14.217 22.220 19.022 1.00 0.00 H
+HETATM 26 H2 HOH B 1 13.354 21.254 18.239 1.00 0.00 H
+HETATM 27 O HOH B 2 3.216 5.873 14.863 1.00 0.00 O
+HETATM 28 H1 HOH B 2 2.363 5.741 15.277 1.00 0.00 H
+HETATM 29 H2 HOH B 2 3.845 5.510 15.487 1.00 0.00 H
+HETATM 30 O HOH B 3 16.359 13.621 8.436 1.00 0.00 O
+HETATM 31 H1 HOH B 3 16.506 13.775 7.502 1.00 0.00 H
+HETATM 32 H2 HOH B 3 16.789 14.357 8.871 1.00 0.00 H
+HETATM 33 O HOH B 4 3.651 3.868 16.920 1.00 0.00 O
+HETATM 34 H1 HOH B 4 4.533 3.818 17.289 1.00 0.00 H
+HETATM 35 H2 HOH B 4 3.082 4.013 17.676 1.00 0.00 H
+HETATM 36 O HOH B 5 2.442 16.416 14.927 1.00 0.00 O
+HETATM 37 H1 HOH B 5 3.331 16.150 15.163 1.00 0.00 H
+HETATM 38 H2 HOH B 5 1.945 16.343 15.742 1.00 0.00 H
+HETATM 39 O HOH B 6 0.958 16.726 17.072 1.00 0.00 O
+HETATM 40 H1 HOH B 6 0.754 17.639 16.867 1.00 0.00 H
+HETATM 41 H2 HOH B 6 0.129 16.358 17.379 1.00 0.00 H
+HETATM 42 O HOH B 7 1.779 6.616 23.989 1.00 0.00 O
+HETATM 43 H1 HOH B 7 2.372 6.984 24.645 1.00 0.00 H
+HETATM 44 H2 HOH B 7 1.076 7.261 23.912 1.00 0.00 H
+HETATM 45 O HOH B 8 20.156 18.649 19.904 1.00 0.00 O
+HETATM 46 H1 HOH B 8 20.452 19.209 20.621 1.00 0.00 H
+HETATM 47 H2 HOH B 8 20.125 19.229 19.143 1.00 0.00 H
+HETATM 48 O HOH B 9 1.429 24.328 15.097 1.00 0.00 O
+HETATM 49 H1 HOH B 9 1.820 23.931 14.319 1.00 0.00 H
+HETATM 50 H2 HOH B 9 1.249 25.232 14.840 1.00 0.00 H
+HETATM 51 O HOH B 10 23.066 3.029 13.165 1.00 0.00 O
+HETATM 52 H1 HOH B 10 23.321 3.939 13.318 1.00 0.00 H
+HETATM 53 H2 HOH B 10 23.830 2.518 13.430 1.00 0.00 H
+HETATM 54 O HOH B 11 9.033 7.045 6.689 1.00 0.00 O
+HETATM 55 H1 HOH B 11 9.127 6.344 6.044 1.00 0.00 H
+HETATM 56 H2 HOH B 11 9.211 6.624 7.529 1.00 0.00 H
+HETATM 57 O HOH B 12 15.408 13.299 24.122 1.00 0.00 O
+HETATM 58 H1 HOH B 12 14.880 13.487 23.347 1.00 0.00 H
+HETATM 59 H2 HOH B 12 14.859 13.569 24.858 1.00 0.00 H
+HETATM 60 O HOH B 13 3.798 25.070 8.472 1.00 0.00 O
+HETATM 61 H1 HOH B 13 4.411 25.029 7.739 1.00 0.00 H
+HETATM 62 H2 HOH B 13 2.940 25.182 8.062 1.00 0.00 H
+HETATM 63 O HOH B 14 6.780 4.682 12.673 1.00 0.00 O
+HETATM 64 H1 HOH B 14 7.685 4.409 12.525 1.00 0.00 H
+HETATM 65 H2 HOH B 14 6.835 5.319 13.386 1.00 0.00 H
+HETATM 66 O HOH B 15 15.038 9.409 23.696 1.00 0.00 O
+HETATM 67 H1 HOH B 15 14.120 9.679 23.714 1.00 0.00 H
+HETATM 68 H2 HOH B 15 15.088 8.686 24.321 1.00 0.00 H
+HETATM 69 O HOH B 16 4.485 0.232 16.311 1.00 0.00 O
+HETATM 70 H1 HOH B 16 4.421 0.233 15.356 1.00 0.00 H
+HETATM 71 H2 HOH B 16 4.114 -0.610 16.575 1.00 0.00 H
+HETATM 72 O HOH B 17 3.261 11.826 18.019 1.00 0.00 O
+HETATM 73 H1 HOH B 17 3.549 12.342 17.266 1.00 0.00 H
+HETATM 74 H2 HOH B 17 3.965 11.923 18.660 1.00 0.00 H
+HETATM 75 O HOH B 18 21.473 9.961 12.178 1.00 0.00 O
+HETATM 76 H1 HOH B 18 21.341 10.682 11.563 1.00 0.00 H
+HETATM 77 H2 HOH B 18 20.609 9.812 12.562 1.00 0.00 H
+HETATM 78 O HOH B 19 17.422 11.718 16.689 1.00 0.00 O
+HETATM 79 H1 HOH B 19 17.501 12.037 15.790 1.00 0.00 H
+HETATM 80 H2 HOH B 19 18.128 11.079 16.781 1.00 0.00 H
+HETATM 81 O HOH B 20 21.349 10.450 21.254 1.00 0.00 O
+HETATM 82 H1 HOH B 20 20.568 10.800 21.682 1.00 0.00 H
+HETATM 83 H2 HOH B 20 22.039 10.527 21.913 1.00 0.00 H
+HETATM 84 O HOH B 21 15.174 21.470 3.133 1.00 0.00 O
+HETATM 85 H1 HOH B 21 15.749 21.690 2.399 1.00 0.00 H
+HETATM 86 H2 HOH B 21 15.007 22.307 3.566 1.00 0.00 H
+HETATM 87 O HOH B 22 0.344 1.464 24.030 1.00 0.00 O
+HETATM 88 H1 HOH B 22 0.578 2.346 23.741 1.00 0.00 H
+HETATM 89 H2 HOH B 22 0.277 0.956 23.221 1.00 0.00 H
+HETATM 90 O HOH B 23 16.375 0.971 1.377 1.00 0.00 O
+HETATM 91 H1 HOH B 23 16.956 1.624 0.986 1.00 0.00 H
+HETATM 92 H2 HOH B 23 15.496 1.245 1.116 1.00 0.00 H
+HETATM 93 O HOH B 24 6.925 18.087 19.329 1.00 0.00 O
+HETATM 94 H1 HOH B 24 7.623 18.642 19.677 1.00 0.00 H
+HETATM 95 H2 HOH B 24 7.083 17.228 19.721 1.00 0.00 H
+HETATM 96 O HOH B 25 13.408 17.086 16.975 1.00 0.00 O
+HETATM 97 H1 HOH B 25 12.597 16.582 17.044 1.00 0.00 H
+HETATM 98 H2 HOH B 25 13.867 16.700 16.229 1.00 0.00 H
+HETATM 99 O HOH B 26 4.808 8.104 20.589 1.00 0.00 O
+HETATM 100 H1 HOH B 26 4.492 8.021 19.689 1.00 0.00 H
+HETATM 101 H2 HOH B 26 4.485 8.956 20.880 1.00 0.00 H
+HETATM 102 O HOH B 27 -0.261 3.598 0.854 1.00 0.00 O
+HETATM 103 H1 HOH B 27 -0.597 3.045 0.148 1.00 0.00 H
+HETATM 104 H2 HOH B 27 0.489 4.051 0.467 1.00 0.00 H
+HETATM 105 O HOH B 28 5.769 21.336 0.584 1.00 0.00 O
+HETATM 106 H1 HOH B 28 6.258 21.404 -0.236 1.00 0.00 H
+HETATM 107 H2 HOH B 28 6.371 20.901 1.187 1.00 0.00 H
+HETATM 108 O HOH B 29 4.581 16.744 12.267 1.00 0.00 O
+HETATM 109 H1 HOH B 29 3.734 17.186 12.216 1.00 0.00 H
+HETATM 110 H2 HOH B 29 4.679 16.313 11.417 1.00 0.00 H
+HETATM 111 O HOH B 30 14.475 1.802 9.806 1.00 0.00 O
+HETATM 112 H1 HOH B 30 14.204 1.632 10.708 1.00 0.00 H
+HETATM 113 H2 HOH B 30 14.553 2.755 9.754 1.00 0.00 H
+HETATM 114 O HOH B 31 18.182 20.163 4.275 1.00 0.00 O
+HETATM 115 H1 HOH B 31 18.514 20.719 3.570 1.00 0.00 H
+HETATM 116 H2 HOH B 31 17.741 19.443 3.824 1.00 0.00 H
+HETATM 117 O HOH B 32 6.215 1.573 20.742 1.00 0.00 O
+HETATM 118 H1 HOH B 32 5.575 2.216 21.047 1.00 0.00 H
+HETATM 119 H2 HOH B 32 6.372 1.805 19.827 1.00 0.00 H
+HETATM 120 O HOH B 33 3.581 14.604 6.892 1.00 0.00 O
+HETATM 121 H1 HOH B 33 4.424 14.194 6.698 1.00 0.00 H
+HETATM 122 H2 HOH B 33 3.752 15.544 6.833 1.00 0.00 H
+HETATM 123 O HOH B 34 24.875 9.922 9.022 1.00 0.00 O
+HETATM 124 H1 HOH B 34 25.745 10.283 8.854 1.00 0.00 H
+HETATM 125 H2 HOH B 34 24.293 10.682 9.016 1.00 0.00 H
+HETATM 126 O HOH B 35 13.689 19.918 15.425 1.00 0.00 O
+HETATM 127 H1 HOH B 35 13.512 19.471 16.252 1.00 0.00 H
+HETATM 128 H2 HOH B 35 12.984 19.635 14.843 1.00 0.00 H
+HETATM 129 O HOH B 36 17.668 3.818 11.333 1.00 0.00 O
+HETATM 130 H1 HOH B 36 17.562 4.276 10.500 1.00 0.00 H
+HETATM 131 H2 HOH B 36 18.584 3.963 11.571 1.00 0.00 H
+HETATM 132 O HOH B 37 16.193 19.597 18.717 1.00 0.00 O
+HETATM 133 H1 HOH B 37 15.522 20.167 19.093 1.00 0.00 H
+HETATM 134 H2 HOH B 37 16.813 20.198 18.303 1.00 0.00 H
+HETATM 135 O HOH B 38 22.963 18.069 24.348 1.00 0.00 O
+HETATM 136 H1 HOH B 38 22.124 18.527 24.301 1.00 0.00 H
+HETATM 137 H2 HOH B 38 23.510 18.627 24.901 1.00 0.00 H
+HETATM 138 O HOH B 39 23.532 9.944 16.282 1.00 0.00 O
+HETATM 139 H1 HOH B 39 22.761 10.478 16.090 1.00 0.00 H
+HETATM 140 H2 HOH B 39 24.023 9.928 15.461 1.00 0.00 H
+HETATM 141 O HOH B 40 23.430 23.704 1.955 1.00 0.00 O
+HETATM 142 H1 HOH B 40 23.172 23.238 2.751 1.00 0.00 H
+HETATM 143 H2 HOH B 40 23.690 24.574 2.260 1.00 0.00 H
+HETATM 144 O HOH B 41 2.405 5.793 21.210 1.00 0.00 O
+HETATM 145 H1 HOH B 41 2.490 6.177 22.082 1.00 0.00 H
+HETATM 146 H2 HOH B 41 2.296 6.544 20.626 1.00 0.00 H
+HETATM 147 O HOH B 42 17.463 15.152 24.509 1.00 0.00 O
+HETATM 148 H1 HOH B 42 18.135 14.959 23.855 1.00 0.00 H
+HETATM 149 H2 HOH B 42 16.635 15.008 24.052 1.00 0.00 H
+HETATM 150 O HOH B 43 23.553 5.989 14.205 1.00 0.00 O
+HETATM 151 H1 HOH B 43 23.022 6.014 15.001 1.00 0.00 H
+HETATM 152 H2 HOH B 43 22.955 6.263 13.509 1.00 0.00 H
+HETATM 153 O HOH B 44 24.887 1.445 21.372 1.00 0.00 O
+HETATM 154 H1 HOH B 44 25.583 1.877 20.878 1.00 0.00 H
+HETATM 155 H2 HOH B 44 24.091 1.919 21.130 1.00 0.00 H
+HETATM 156 O HOH B 45 12.161 12.733 15.976 1.00 0.00 O
+HETATM 157 H1 HOH B 45 12.563 11.896 15.744 1.00 0.00 H
+HETATM 158 H2 HOH B 45 12.636 13.380 15.454 1.00 0.00 H
+HETATM 159 O HOH B 46 14.558 8.601 20.638 1.00 0.00 O
+HETATM 160 H1 HOH B 46 13.829 8.420 21.231 1.00 0.00 H
+HETATM 161 H2 HOH B 46 14.285 9.380 20.153 1.00 0.00 H
+HETATM 162 O HOH B 47 1.624 23.873 23.678 1.00 0.00 O
+HETATM 163 H1 HOH B 47 1.069 23.603 24.410 1.00 0.00 H
+HETATM 164 H2 HOH B 47 2.388 23.300 23.732 1.00 0.00 H
+HETATM 165 O HOH B 48 5.519 1.303 3.237 1.00 0.00 O
+HETATM 166 H1 HOH B 48 5.321 1.220 2.304 1.00 0.00 H
+HETATM 167 H2 HOH B 48 5.230 2.186 3.466 1.00 0.00 H
+HETATM 168 O HOH B 49 7.470 14.882 13.493 1.00 0.00 O
+HETATM 169 H1 HOH B 49 8.236 15.171 12.997 1.00 0.00 H
+HETATM 170 H2 HOH B 49 7.804 14.197 14.072 1.00 0.00 H
+HETATM 171 O HOH B 50 8.432 6.819 14.247 1.00 0.00 O
+HETATM 172 H1 HOH B 50 8.904 7.155 15.009 1.00 0.00 H
+HETATM 173 H2 HOH B 50 7.540 7.147 14.353 1.00 0.00 H
+HETATM 174 O HOH B 51 10.744 10.026 2.059 1.00 0.00 O
+HETATM 175 H1 HOH B 51 10.822 10.979 2.116 1.00 0.00 H
+HETATM 176 H2 HOH B 51 9.802 9.864 2.020 1.00 0.00 H
+HETATM 177 O HOH B 52 10.612 8.065 15.453 1.00 0.00 O
+HETATM 178 H1 HOH B 52 10.522 7.833 16.377 1.00 0.00 H
+HETATM 179 H2 HOH B 52 10.459 9.009 15.427 1.00 0.00 H
+HETATM 180 O HOH B 53 6.040 4.583 17.755 1.00 0.00 O
+HETATM 181 H1 HOH B 53 6.428 5.088 17.041 1.00 0.00 H
+HETATM 182 H2 HOH B 53 6.275 5.067 18.547 1.00 0.00 H
+HETATM 183 O HOH B 54 20.002 4.743 4.531 1.00 0.00 O
+HETATM 184 H1 HOH B 54 19.517 5.278 5.159 1.00 0.00 H
+HETATM 185 H2 HOH B 54 20.855 5.171 4.459 1.00 0.00 H
+HETATM 186 O HOH B 55 22.597 15.310 0.794 1.00 0.00 O
+HETATM 187 H1 HOH B 55 21.712 15.622 0.984 1.00 0.00 H
+HETATM 188 H2 HOH B 55 22.966 15.098 1.651 1.00 0.00 H
+HETATM 189 O HOH B 56 21.445 3.617 15.694 1.00 0.00 O
+HETATM 190 H1 HOH B 56 21.054 4.394 15.295 1.00 0.00 H
+HETATM 191 H2 HOH B 56 22.236 3.456 15.180 1.00 0.00 H
+HETATM 192 O HOH B 57 11.705 5.420 6.016 1.00 0.00 O
+HETATM 193 H1 HOH B 57 11.656 6.112 5.357 1.00 0.00 H
+HETATM 194 H2 HOH B 57 11.835 5.884 6.843 1.00 0.00 H
+HETATM 195 O HOH B 58 20.556 12.227 2.938 1.00 0.00 O
+HETATM 196 H1 HOH B 58 20.153 11.367 2.820 1.00 0.00 H
+HETATM 197 H2 HOH B 58 21.418 12.147 2.531 1.00 0.00 H
+HETATM 198 O HOH B 59 12.740 24.361 14.378 1.00 0.00 O
+HETATM 199 H1 HOH B 59 12.981 23.493 14.053 1.00 0.00 H
+HETATM 200 H2 HOH B 59 11.832 24.266 14.666 1.00 0.00 H
+HETATM 201 O HOH B 60 18.328 6.179 6.162 1.00 0.00 O
+HETATM 202 H1 HOH B 60 18.460 6.169 7.110 1.00 0.00 H
+HETATM 203 H2 HOH B 60 18.829 6.936 5.858 1.00 0.00 H
+HETATM 204 O HOH B 61 11.528 0.952 24.349 1.00 0.00 O
+HETATM 205 H1 HOH B 61 12.472 0.827 24.449 1.00 0.00 H
+HETATM 206 H2 HOH B 61 11.169 0.065 24.331 1.00 0.00 H
+HETATM 207 O HOH B 62 2.605 15.097 19.414 1.00 0.00 O
+HETATM 208 H1 HOH B 62 2.261 15.053 18.522 1.00 0.00 H
+HETATM 209 H2 HOH B 62 2.240 15.907 19.772 1.00 0.00 H
+HETATM 210 O HOH B 63 6.576 7.060 3.616 1.00 0.00 O
+HETATM 211 H1 HOH B 63 6.293 6.837 2.729 1.00 0.00 H
+HETATM 212 H2 HOH B 63 6.980 6.258 3.947 1.00 0.00 H
+HETATM 213 O HOH B 64 21.127 0.028 22.567 1.00 0.00 O
+HETATM 214 H1 HOH B 64 20.183 -0.126 22.522 1.00 0.00 H
+HETATM 215 H2 HOH B 64 21.265 0.828 22.060 1.00 0.00 H
+HETATM 216 O HOH B 65 10.583 0.194 4.056 1.00 0.00 O
+HETATM 217 H1 HOH B 65 10.546 1.106 3.768 1.00 0.00 H
+HETATM 218 H2 HOH B 65 11.506 0.043 4.259 1.00 0.00 H
+HETATM 219 O HOH B 66 4.375 22.143 4.946 1.00 0.00 O
+HETATM 220 H1 HOH B 66 4.748 22.800 4.358 1.00 0.00 H
+HETATM 221 H2 HOH B 66 3.461 22.069 4.675 1.00 0.00 H
+HETATM 222 O HOH B 67 16.212 20.939 14.724 1.00 0.00 O
+HETATM 223 H1 HOH B 67 16.009 21.874 14.759 1.00 0.00 H
+HETATM 224 H2 HOH B 67 15.413 20.508 15.026 1.00 0.00 H
+HETATM 225 O HOH B 68 6.197 18.451 4.395 1.00 0.00 O
+HETATM 226 H1 HOH B 68 6.434 17.613 4.794 1.00 0.00 H
+HETATM 227 H2 HOH B 68 5.288 18.336 4.118 1.00 0.00 H
+HETATM 228 O HOH B 69 0.500 13.033 3.423 1.00 0.00 O
+HETATM 229 H1 HOH B 69 0.546 12.215 3.919 1.00 0.00 H
+HETATM 230 H2 HOH B 69 1.372 13.418 3.514 1.00 0.00 H
+HETATM 231 O HOH B 70 7.008 24.267 9.735 1.00 0.00 O
+HETATM 232 H1 HOH B 70 6.918 24.211 8.784 1.00 0.00 H
+HETATM 233 H2 HOH B 70 7.482 25.086 9.883 1.00 0.00 H
+HETATM 234 O HOH B 71 14.750 17.579 12.097 1.00 0.00 O
+HETATM 235 H1 HOH B 71 14.942 18.466 11.795 1.00 0.00 H
+HETATM 236 H2 HOH B 71 14.957 17.020 11.348 1.00 0.00 H
+HETATM 237 O HOH B 72 23.215 12.395 11.406 1.00 0.00 O
+HETATM 238 H1 HOH B 72 23.624 11.657 11.856 1.00 0.00 H
+HETATM 239 H2 HOH B 72 22.955 12.044 10.554 1.00 0.00 H
+HETATM 240 O HOH B 73 4.587 6.324 12.608 1.00 0.00 O
+HETATM 241 H1 HOH B 73 5.375 5.781 12.630 1.00 0.00 H
+HETATM 242 H2 HOH B 73 4.082 6.045 13.372 1.00 0.00 H
+HETATM 243 O HOH B 74 2.300 7.330 18.868 1.00 0.00 O
+HETATM 244 H1 HOH B 74 1.410 7.350 18.516 1.00 0.00 H
+HETATM 245 H2 HOH B 74 2.799 7.911 18.294 1.00 0.00 H
+HETATM 246 O HOH B 75 16.643 5.230 2.333 1.00 0.00 O
+HETATM 247 H1 HOH B 75 15.842 4.721 2.207 1.00 0.00 H
+HETATM 248 H2 HOH B 75 16.374 5.967 2.882 1.00 0.00 H
+HETATM 249 O HOH B 76 1.945 4.408 4.703 1.00 0.00 O
+HETATM 250 H1 HOH B 76 1.743 3.803 5.417 1.00 0.00 H
+HETATM 251 H2 HOH B 76 1.729 3.921 3.908 1.00 0.00 H
+HETATM 252 O HOH B 77 11.407 23.903 20.542 1.00 0.00 O
+HETATM 253 H1 HOH B 77 11.723 24.699 20.970 1.00 0.00 H
+HETATM 254 H2 HOH B 77 10.466 23.893 20.719 1.00 0.00 H
+HETATM 255 O HOH B 78 3.961 5.865 3.670 1.00 0.00 O
+HETATM 256 H1 HOH B 78 4.825 5.547 3.930 1.00 0.00 H
+HETATM 257 H2 HOH B 78 3.418 5.078 3.630 1.00 0.00 H
+HETATM 258 O HOH B 79 25.443 12.750 0.348 1.00 0.00 O
+HETATM 259 H1 HOH B 79 25.552 13.206 1.183 1.00 0.00 H
+HETATM 260 H2 HOH B 79 26.087 13.155 -0.233 1.00 0.00 H
+HETATM 261 O HOH B 80 14.022 5.052 15.326 1.00 0.00 O
+HETATM 262 H1 HOH B 80 14.863 4.653 15.104 1.00 0.00 H
+HETATM 263 H2 HOH B 80 13.725 4.571 16.099 1.00 0.00 H
+HETATM 264 O HOH B 81 12.143 9.771 7.718 1.00 0.00 O
+HETATM 265 H1 HOH B 81 12.337 8.850 7.889 1.00 0.00 H
+HETATM 266 H2 HOH B 81 12.984 10.217 7.823 1.00 0.00 H
+HETATM 267 O HOH B 82 24.443 22.901 15.205 1.00 0.00 O
+HETATM 268 H1 HOH B 82 23.842 22.684 14.492 1.00 0.00 H
+HETATM 269 H2 HOH B 82 25.188 23.318 14.772 1.00 0.00 H
+HETATM 270 O HOH B 83 22.934 12.831 24.568 1.00 0.00 O
+HETATM 271 H1 HOH B 83 23.781 12.825 25.012 1.00 0.00 H
+HETATM 272 H2 HOH B 83 22.346 13.278 25.177 1.00 0.00 H
+HETATM 273 O HOH B 84 22.325 21.303 24.030 1.00 0.00 O
+HETATM 274 H1 HOH B 84 21.996 22.087 24.470 1.00 0.00 H
+HETATM 275 H2 HOH B 84 22.898 21.637 23.340 1.00 0.00 H
+HETATM 276 O HOH B 85 0.995 16.043 5.947 1.00 0.00 O
+HETATM 277 H1 HOH B 85 1.302 16.851 6.359 1.00 0.00 H
+HETATM 278 H2 HOH B 85 0.169 15.847 6.389 1.00 0.00 H
+HETATM 279 O HOH B 86 25.335 9.884 25.157 1.00 0.00 O
+HETATM 280 H1 HOH B 86 26.289 9.843 25.085 1.00 0.00 H
+HETATM 281 H2 HOH B 86 25.156 10.774 25.461 1.00 0.00 H
+HETATM 282 O HOH B 87 12.918 15.656 12.669 1.00 0.00 O
+HETATM 283 H1 HOH B 87 12.964 15.184 13.501 1.00 0.00 H
+HETATM 284 H2 HOH B 87 13.630 16.295 12.716 1.00 0.00 H
+HETATM 285 O HOH B 88 6.091 8.497 14.508 1.00 0.00 O
+HETATM 286 H1 HOH B 88 5.903 9.423 14.355 1.00 0.00 H
+HETATM 287 H2 HOH B 88 5.289 8.043 14.248 1.00 0.00 H
+HETATM 288 O HOH B 89 20.966 23.344 25.625 1.00 0.00 O
+HETATM 289 H1 HOH B 89 20.807 24.013 24.960 1.00 0.00 H
+HETATM 290 H2 HOH B 89 21.560 23.762 26.248 1.00 0.00 H
+HETATM 291 O HOH B 90 11.101 16.072 21.613 1.00 0.00 O
+HETATM 292 H1 HOH B 90 10.590 16.328 22.381 1.00 0.00 H
+HETATM 293 H2 HOH B 90 11.899 15.686 21.974 1.00 0.00 H
+HETATM 294 O HOH B 91 21.653 14.273 10.560 1.00 0.00 O
+HETATM 295 H1 HOH B 91 21.508 13.965 9.665 1.00 0.00 H
+HETATM 296 H2 HOH B 91 22.394 13.756 10.876 1.00 0.00 H
+HETATM 297 O HOH B 92 13.853 4.962 3.301 1.00 0.00 O
+HETATM 298 H1 HOH B 92 13.919 4.098 3.707 1.00 0.00 H
+HETATM 299 H2 HOH B 92 13.827 5.572 4.039 1.00 0.00 H
+HETATM 300 O HOH B 93 18.752 12.588 9.403 1.00 0.00 O
+HETATM 301 H1 HOH B 93 19.036 12.859 8.530 1.00 0.00 H
+HETATM 302 H2 HOH B 93 17.854 12.913 9.474 1.00 0.00 H
+HETATM 303 O HOH B 94 7.376 15.202 20.090 1.00 0.00 O
+HETATM 304 H1 HOH B 94 6.500 14.846 19.938 1.00 0.00 H
+HETATM 305 H2 HOH B 94 7.718 14.693 20.825 1.00 0.00 H
+HETATM 306 O HOH B 95 7.395 17.855 16.762 1.00 0.00 O
+HETATM 307 H1 HOH B 95 7.295 17.699 17.702 1.00 0.00 H
+HETATM 308 H2 HOH B 95 8.071 17.235 16.488 1.00 0.00 H
+HETATM 309 O HOH B 96 17.704 22.838 10.183 1.00 0.00 O
+HETATM 310 H1 HOH B 96 16.962 22.457 9.714 1.00 0.00 H
+HETATM 311 H2 HOH B 96 18.379 22.159 10.154 1.00 0.00 H
+HETATM 312 O HOH B 97 1.860 1.191 11.627 1.00 0.00 O
+HETATM 313 H1 HOH B 97 2.788 1.369 11.469 1.00 0.00 H
+HETATM 314 H2 HOH B 97 1.399 1.745 10.997 1.00 0.00 H
+HETATM 315 O HOH B 98 0.514 3.656 10.476 1.00 0.00 O
+HETATM 316 H1 HOH B 98 0.853 3.976 11.312 1.00 0.00 H
+HETATM 317 H2 HOH B 98 -0.125 2.985 10.718 1.00 0.00 H
+HETATM 318 O HOH B 99 17.975 15.729 6.866 1.00 0.00 O
+HETATM 319 H1 HOH B 99 17.498 16.557 6.815 1.00 0.00 H
+HETATM 320 H2 HOH B 99 18.666 15.888 7.509 1.00 0.00 H
+HETATM 321 O HOH B 100 22.566 22.465 4.061 1.00 0.00 O
+HETATM 322 H1 HOH B 100 22.975 22.645 4.907 1.00 0.00 H
+HETATM 323 H2 HOH B 100 21.664 22.770 4.161 1.00 0.00 H
+HETATM 324 O HOH B 101 7.618 24.966 4.010 1.00 0.00 O
+HETATM 325 H1 HOH B 101 7.425 25.897 3.894 1.00 0.00 H
+HETATM 326 H2 HOH B 101 8.534 24.944 4.287 1.00 0.00 H
+HETATM 327 O HOH B 102 1.590 19.708 24.631 1.00 0.00 O
+HETATM 328 H1 HOH B 102 1.756 20.131 23.789 1.00 0.00 H
+HETATM 329 H2 HOH B 102 0.648 19.542 24.636 1.00 0.00 H
+HETATM 330 O HOH B 103 22.493 7.059 16.602 1.00 0.00 O
+HETATM 331 H1 HOH B 103 22.059 6.727 17.388 1.00 0.00 H
+HETATM 332 H2 HOH B 103 22.956 7.844 16.896 1.00 0.00 H
+HETATM 333 O HOH B 104 10.388 9.010 5.674 1.00 0.00 O
+HETATM 334 H1 HOH B 104 10.880 9.566 6.278 1.00 0.00 H
+HETATM 335 H2 HOH B 104 9.966 8.360 6.237 1.00 0.00 H
+HETATM 336 O HOH B 105 4.516 7.665 8.142 1.00 0.00 O
+HETATM 337 H1 HOH B 105 3.809 7.045 7.964 1.00 0.00 H
+HETATM 338 H2 HOH B 105 5.060 7.641 7.355 1.00 0.00 H
+HETATM 339 O HOH B 106 -0.282 24.231 21.550 1.00 0.00 O
+HETATM 340 H1 HOH B 106 0.301 24.168 22.307 1.00 0.00 H
+HETATM 341 H2 HOH B 106 -0.375 25.171 21.396 1.00 0.00 H
+HETATM 342 O HOH B 107 20.614 6.843 18.755 1.00 0.00 O
+HETATM 343 H1 HOH B 107 19.796 6.924 18.264 1.00 0.00 H
+HETATM 344 H2 HOH B 107 20.523 7.464 19.478 1.00 0.00 H
+HETATM 345 O HOH B 108 10.153 10.614 11.923 1.00 0.00 O
+HETATM 346 H1 HOH B 108 10.120 10.200 11.061 1.00 0.00 H
+HETATM 347 H2 HOH B 108 10.737 10.054 12.436 1.00 0.00 H
+HETATM 348 O HOH B 109 17.170 13.443 1.301 1.00 0.00 O
+HETATM 349 H1 HOH B 109 17.880 13.791 1.840 1.00 0.00 H
+HETATM 350 H2 HOH B 109 17.211 13.954 0.492 1.00 0.00 H
+HETATM 351 O HOH B 110 5.729 22.467 11.505 1.00 0.00 O
+HETATM 352 H1 HOH B 110 6.065 23.129 10.902 1.00 0.00 H
+HETATM 353 H2 HOH B 110 5.877 21.635 11.055 1.00 0.00 H
+HETATM 354 O HOH B 111 2.080 13.882 24.588 1.00 0.00 O
+HETATM 355 H1 HOH B 111 1.720 14.516 23.968 1.00 0.00 H
+HETATM 356 H2 HOH B 111 2.734 14.375 25.084 1.00 0.00 H
+HETATM 357 O HOH B 112 20.543 6.279 14.730 1.00 0.00 O
+HETATM 358 H1 HOH B 112 20.899 6.433 13.855 1.00 0.00 H
+HETATM 359 H2 HOH B 112 20.995 6.911 15.288 1.00 0.00 H
+HETATM 360 O HOH B 113 2.882 9.176 6.143 1.00 0.00 O
+HETATM 361 H1 HOH B 113 2.568 8.276 6.230 1.00 0.00 H
+HETATM 362 H2 HOH B 113 3.777 9.087 5.816 1.00 0.00 H
+HETATM 363 O HOH B 114 13.116 10.576 12.601 1.00 0.00 O
+HETATM 364 H1 HOH B 114 13.445 11.415 12.276 1.00 0.00 H
+HETATM 365 H2 HOH B 114 12.919 10.737 13.524 1.00 0.00 H
+HETATM 366 O HOH B 115 23.891 0.350 5.108 1.00 0.00 O
+HETATM 367 H1 HOH B 115 24.198 1.241 5.273 1.00 0.00 H
+HETATM 368 H2 HOH B 115 24.508 -0.002 4.466 1.00 0.00 H
+HETATM 369 O HOH B 116 14.864 25.575 16.114 1.00 0.00 O
+HETATM 370 H1 HOH B 116 14.034 25.345 15.697 1.00 0.00 H
+HETATM 371 H2 HOH B 116 14.613 25.987 16.940 1.00 0.00 H
+HETATM 372 O HOH B 117 16.393 4.580 13.443 1.00 0.00 O
+HETATM 373 H1 HOH B 117 15.865 5.303 13.102 1.00 0.00 H
+HETATM 374 H2 HOH B 117 16.702 4.120 12.663 1.00 0.00 H
+HETATM 375 O HOH B 118 4.121 12.707 10.320 1.00 0.00 O
+HETATM 376 H1 HOH B 118 4.503 13.183 11.056 1.00 0.00 H
+HETATM 377 H2 HOH B 118 3.288 13.148 10.154 1.00 0.00 H
+HETATM 378 O HOH B 119 23.526 1.408 15.770 1.00 0.00 O
+HETATM 379 H1 HOH B 119 23.691 1.957 16.537 1.00 0.00 H
+HETATM 380 H2 HOH B 119 24.398 1.154 15.465 1.00 0.00 H
+HETATM 381 O HOH B 120 15.806 11.856 18.864 1.00 0.00 O
+HETATM 382 H1 HOH B 120 16.191 12.221 18.067 1.00 0.00 H
+HETATM 383 H2 HOH B 120 16.487 11.961 19.528 1.00 0.00 H
+HETATM 384 O HOH B 121 13.587 2.212 1.167 1.00 0.00 O
+HETATM 385 H1 HOH B 121 13.953 3.080 0.997 1.00 0.00 H
+HETATM 386 H2 HOH B 121 12.667 2.285 0.915 1.00 0.00 H
+HETATM 387 O HOH B 122 4.987 9.478 3.765 1.00 0.00 O
+HETATM 388 H1 HOH B 122 5.655 8.837 3.524 1.00 0.00 H
+HETATM 389 H2 HOH B 122 5.308 10.306 3.408 1.00 0.00 H
+HETATM 390 O HOH B 123 13.195 10.376 15.410 1.00 0.00 O
+HETATM 391 H1 HOH B 123 12.903 9.574 14.977 1.00 0.00 H
+HETATM 392 H2 HOH B 123 14.093 10.188 15.684 1.00 0.00 H
+HETATM 393 O HOH B 124 21.601 5.482 7.430 1.00 0.00 O
+HETATM 394 H1 HOH B 124 21.005 4.753 7.261 1.00 0.00 H
+HETATM 395 H2 HOH B 124 22.386 5.273 6.923 1.00 0.00 H
+HETATM 396 O HOH B 125 24.097 15.688 17.789 1.00 0.00 O
+HETATM 397 H1 HOH B 125 23.159 15.794 17.629 1.00 0.00 H
+HETATM 398 H2 HOH B 125 24.193 14.774 18.055 1.00 0.00 H
+HETATM 399 O HOH B 126 17.215 9.625 3.885 1.00 0.00 O
+HETATM 400 H1 HOH B 126 16.700 10.109 3.240 1.00 0.00 H
+HETATM 401 H2 HOH B 126 18.120 9.719 3.589 1.00 0.00 H
+HETATM 402 O HOH B 127 19.596 0.647 16.803 1.00 0.00 O
+HETATM 403 H1 HOH B 127 20.487 0.364 17.008 1.00 0.00 H
+HETATM 404 H2 HOH B 127 19.435 0.314 15.920 1.00 0.00 H
+HETATM 405 O HOH B 128 16.139 17.506 21.210 1.00 0.00 O
+HETATM 406 H1 HOH B 128 16.389 18.144 20.541 1.00 0.00 H
+HETATM 407 H2 HOH B 128 15.981 16.697 20.723 1.00 0.00 H
+HETATM 408 O HOH B 129 22.112 6.703 9.816 1.00 0.00 O
+HETATM 409 H1 HOH B 129 22.006 6.120 9.064 1.00 0.00 H
+HETATM 410 H2 HOH B 129 23.027 6.980 9.779 1.00 0.00 H
+HETATM 411 O HOH B 130 9.532 23.688 13.682 1.00 0.00 O
+HETATM 412 H1 HOH B 130 9.322 23.618 14.613 1.00 0.00 H
+HETATM 413 H2 HOH B 130 8.680 23.752 13.249 1.00 0.00 H
+HETATM 414 O HOH B 131 15.136 7.588 0.519 1.00 0.00 O
+HETATM 415 H1 HOH B 131 15.362 6.811 1.030 1.00 0.00 H
+HETATM 416 H2 HOH B 131 14.722 8.178 1.149 1.00 0.00 H
+HETATM 417 O HOH B 132 5.849 14.389 26.028 1.00 0.00 O
+HETATM 418 H1 HOH B 132 5.633 14.217 25.111 1.00 0.00 H
+HETATM 419 H2 HOH B 132 5.049 14.762 26.397 1.00 0.00 H
+HETATM 420 O HOH B 133 14.453 24.004 8.822 1.00 0.00 O
+HETATM 421 H1 HOH B 133 14.399 24.740 8.212 1.00 0.00 H
+HETATM 422 H2 HOH B 133 13.549 23.856 9.099 1.00 0.00 H
+HETATM 423 O HOH B 134 8.712 10.950 18.367 1.00 0.00 O
+HETATM 424 H1 HOH B 134 9.121 11.807 18.491 1.00 0.00 H
+HETATM 425 H2 HOH B 134 9.436 10.328 18.428 1.00 0.00 H
+HETATM 426 O HOH B 135 1.446 4.574 18.795 1.00 0.00 O
+HETATM 427 H1 HOH B 135 1.052 3.966 19.420 1.00 0.00 H
+HETATM 428 H2 HOH B 135 1.900 5.217 19.340 1.00 0.00 H
+HETATM 429 O HOH B 136 10.097 15.796 5.239 1.00 0.00 O
+HETATM 430 H1 HOH B 136 10.697 16.206 5.861 1.00 0.00 H
+HETATM 431 H2 HOH B 136 10.520 15.907 4.388 1.00 0.00 H
+HETATM 432 O HOH B 137 5.690 23.585 2.808 1.00 0.00 O
+HETATM 433 H1 HOH B 137 6.271 22.877 2.530 1.00 0.00 H
+HETATM 434 H2 HOH B 137 6.279 24.252 3.162 1.00 0.00 H
+HETATM 435 O HOH B 138 1.069 15.728 22.911 1.00 0.00 O
+HETATM 436 H1 HOH B 138 1.135 16.212 22.087 1.00 0.00 H
+HETATM 437 H2 HOH B 138 0.183 15.908 23.224 1.00 0.00 H
+HETATM 438 O HOH B 139 12.032 21.895 22.298 1.00 0.00 O
+HETATM 439 H1 HOH B 139 11.511 22.167 23.053 1.00 0.00 H
+HETATM 440 H2 HOH B 139 11.906 22.594 21.656 1.00 0.00 H
+HETATM 441 O HOH B 140 0.137 22.200 10.766 1.00 0.00 O
+HETATM 442 H1 HOH B 140 0.511 21.319 10.736 1.00 0.00 H
+HETATM 443 H2 HOH B 140 0.444 22.563 11.596 1.00 0.00 H
+HETATM 444 O HOH B 141 15.947 15.202 16.476 1.00 0.00 O
+HETATM 445 H1 HOH B 141 16.235 16.111 16.557 1.00 0.00 H
+HETATM 446 H2 HOH B 141 16.292 14.770 17.257 1.00 0.00 H
+HETATM 447 O HOH B 142 8.528 19.641 0.183 1.00 0.00 O
+HETATM 448 H1 HOH B 142 9.310 19.125 0.377 1.00 0.00 H
+HETATM 449 H2 HOH B 142 8.291 20.041 1.021 1.00 0.00 H
+HETATM 450 O HOH B 143 16.860 16.111 9.648 1.00 0.00 O
+HETATM 451 H1 HOH B 143 17.788 16.278 9.481 1.00 0.00 H
+HETATM 452 H2 HOH B 143 16.408 16.865 9.270 1.00 0.00 H
+HETATM 453 O HOH B 144 18.791 6.790 2.091 1.00 0.00 O
+HETATM 454 H1 HOH B 144 18.884 6.523 3.006 1.00 0.00 H
+HETATM 455 H2 HOH B 144 17.949 6.426 1.819 1.00 0.00 H
+HETATM 456 O HOH B 145 1.759 2.672 20.584 1.00 0.00 O
+HETATM 457 H1 HOH B 145 2.593 3.140 20.532 1.00 0.00 H
+HETATM 458 H2 HOH B 145 1.975 1.844 21.013 1.00 0.00 H
+HETATM 459 O HOH B 146 25.163 19.344 2.928 1.00 0.00 O
+HETATM 460 H1 HOH B 146 24.493 19.269 3.607 1.00 0.00 H
+HETATM 461 H2 HOH B 146 25.931 19.687 3.386 1.00 0.00 H
+HETATM 462 O HOH B 147 12.055 5.264 20.449 1.00 0.00 O
+HETATM 463 H1 HOH B 147 12.590 4.476 20.541 1.00 0.00 H
+HETATM 464 H2 HOH B 147 12.102 5.479 19.517 1.00 0.00 H
+HETATM 465 O HOH B 148 24.564 19.811 0.241 1.00 0.00 O
+HETATM 466 H1 HOH B 148 24.762 19.858 1.176 1.00 0.00 H
+HETATM 467 H2 HOH B 148 24.087 20.621 0.055 1.00 0.00 H
+HETATM 468 O HOH B 149 24.380 14.978 7.443 1.00 0.00 O
+HETATM 469 H1 HOH B 149 24.794 14.139 7.241 1.00 0.00 H
+HETATM 470 H2 HOH B 149 24.400 15.031 8.399 1.00 0.00 H
+HETATM 471 O HOH B 150 2.197 25.798 21.780 1.00 0.00 O
+HETATM 472 H1 HOH B 150 2.222 25.282 22.586 1.00 0.00 H
+HETATM 473 H2 HOH B 150 2.933 25.470 21.263 1.00 0.00 H
+HETATM 474 O HOH B 151 2.322 4.131 8.491 1.00 0.00 O
+HETATM 475 H1 HOH B 151 1.788 3.924 9.258 1.00 0.00 H
+HETATM 476 H2 HOH B 151 3.163 4.413 8.853 1.00 0.00 H
+HETATM 477 O HOH B 152 14.932 1.996 13.101 1.00 0.00 O
+HETATM 478 H1 HOH B 152 14.870 2.826 13.573 1.00 0.00 H
+HETATM 479 H2 HOH B 152 15.839 1.717 13.225 1.00 0.00 H
+HETATM 480 O HOH B 153 6.933 10.483 21.624 1.00 0.00 O
+HETATM 481 H1 HOH B 153 6.769 9.650 22.067 1.00 0.00 H
+HETATM 482 H2 HOH B 153 7.334 11.036 22.293 1.00 0.00 H
+HETATM 483 O HOH B 154 9.623 6.176 1.943 1.00 0.00 O
+HETATM 484 H1 HOH B 154 10.327 6.816 1.839 1.00 0.00 H
+HETATM 485 H2 HOH B 154 8.940 6.472 1.341 1.00 0.00 H
+HETATM 486 O HOH B 155 6.791 7.096 16.714 1.00 0.00 O
+HETATM 487 H1 HOH B 155 6.849 7.477 17.590 1.00 0.00 H
+HETATM 488 H2 HOH B 155 6.417 7.792 16.174 1.00 0.00 H
+HETATM 489 O HOH B 156 13.432 16.450 19.526 1.00 0.00 O
+HETATM 490 H1 HOH B 156 13.527 16.640 18.593 1.00 0.00 H
+HETATM 491 H2 HOH B 156 12.945 17.197 19.875 1.00 0.00 H
+HETATM 492 O HOH B 157 19.905 0.276 9.033 1.00 0.00 O
+HETATM 493 H1 HOH B 157 19.060 0.372 9.473 1.00 0.00 H
+HETATM 494 H2 HOH B 157 19.685 0.220 8.103 1.00 0.00 H
+HETATM 495 O HOH B 158 0.467 5.054 16.249 1.00 0.00 O
+HETATM 496 H1 HOH B 158 -0.082 5.789 16.523 1.00 0.00 H
+HETATM 497 H2 HOH B 158 0.941 4.801 17.041 1.00 0.00 H
+HETATM 498 O HOH B 159 15.005 13.878 2.958 1.00 0.00 O
+HETATM 499 H1 HOH B 159 15.631 13.604 2.288 1.00 0.00 H
+HETATM 500 H2 HOH B 159 14.695 14.734 2.662 1.00 0.00 H
+HETATM 501 O HOH B 160 19.783 20.666 13.753 1.00 0.00 O
+HETATM 502 H1 HOH B 160 20.481 21.282 13.530 1.00 0.00 H
+HETATM 503 H2 HOH B 160 19.620 20.185 12.942 1.00 0.00 H
+HETATM 504 O HOH B 161 23.675 2.768 8.346 1.00 0.00 O
+HETATM 505 H1 HOH B 161 23.527 2.939 7.416 1.00 0.00 H
+HETATM 506 H2 HOH B 161 22.807 2.830 8.743 1.00 0.00 H
+HETATM 507 O HOH B 162 16.355 10.837 11.387 1.00 0.00 O
+HETATM 508 H1 HOH B 162 15.943 10.483 10.599 1.00 0.00 H
+HETATM 509 H2 HOH B 162 16.416 10.091 11.983 1.00 0.00 H
+HETATM 510 O HOH B 163 1.421 25.346 6.673 1.00 0.00 O
+HETATM 511 H1 HOH B 163 1.743 25.021 5.833 1.00 0.00 H
+HETATM 512 H2 HOH B 163 1.131 24.562 7.139 1.00 0.00 H
+HETATM 513 O HOH B 164 6.424 13.886 6.871 1.00 0.00 O
+HETATM 514 H1 HOH B 164 6.957 13.203 6.462 1.00 0.00 H
+HETATM 515 H2 HOH B 164 6.734 13.921 7.776 1.00 0.00 H
+HETATM 516 O HOH B 165 17.104 5.577 9.360 1.00 0.00 O
+HETATM 517 H1 HOH B 165 17.607 6.390 9.313 1.00 0.00 H
+HETATM 518 H2 HOH B 165 16.336 5.737 8.812 1.00 0.00 H
+HETATM 519 O HOH B 166 1.496 20.810 4.523 1.00 0.00 O
+HETATM 520 H1 HOH B 166 0.918 20.762 5.284 1.00 0.00 H
+HETATM 521 H2 HOH B 166 2.266 20.300 4.774 1.00 0.00 H
+HETATM 522 O HOH B 167 17.152 24.227 14.620 1.00 0.00 O
+HETATM 523 H1 HOH B 167 16.290 24.548 14.887 1.00 0.00 H
+HETATM 524 H2 HOH B 167 17.239 24.503 13.708 1.00 0.00 H
+HETATM 525 O HOH B 168 16.422 24.267 3.379 1.00 0.00 O
+HETATM 526 H1 HOH B 168 17.379 24.281 3.358 1.00 0.00 H
+HETATM 527 H2 HOH B 168 16.158 24.962 2.776 1.00 0.00 H
+HETATM 528 O HOH B 169 19.052 1.157 14.069 1.00 0.00 O
+HETATM 529 H1 HOH B 169 19.406 1.932 13.634 1.00 0.00 H
+HETATM 530 H2 HOH B 169 18.686 0.630 13.358 1.00 0.00 H
+HETATM 531 O HOH B 170 10.412 23.967 23.831 1.00 0.00 O
+HETATM 532 H1 HOH B 170 9.701 24.200 23.234 1.00 0.00 H
+HETATM 533 H2 HOH B 170 10.051 23.263 24.370 1.00 0.00 H
+HETATM 534 O HOH B 171 13.021 14.108 10.392 1.00 0.00 O
+HETATM 535 H1 HOH B 171 12.298 14.446 10.921 1.00 0.00 H
+HETATM 536 H2 HOH B 171 13.762 14.069 10.996 1.00 0.00 H
+HETATM 537 O HOH B 172 0.684 2.205 15.452 1.00 0.00 O
+HETATM 538 H1 HOH B 172 1.536 2.379 15.052 1.00 0.00 H
+HETATM 539 H2 HOH B 172 0.328 3.072 15.644 1.00 0.00 H
+HETATM 540 O HOH B 173 13.330 24.108 6.244 1.00 0.00 O
+HETATM 541 H1 HOH B 173 13.164 24.840 6.837 1.00 0.00 H
+HETATM 542 H2 HOH B 173 12.535 24.043 5.714 1.00 0.00 H
+HETATM 543 O HOH B 174 1.796 24.956 3.993 1.00 0.00 O
+HETATM 544 H1 HOH B 174 1.934 24.217 3.401 1.00 0.00 H
+HETATM 545 H2 HOH B 174 1.149 25.503 3.547 1.00 0.00 H
+HETATM 546 O HOH B 175 24.459 10.218 12.396 1.00 0.00 O
+HETATM 547 H1 HOH B 175 24.809 9.642 11.716 1.00 0.00 H
+HETATM 548 H2 HOH B 175 23.570 9.899 12.547 1.00 0.00 H
+HETATM 549 O HOH B 176 16.797 15.068 12.178 1.00 0.00 O
+HETATM 550 H1 HOH B 176 17.218 15.726 12.731 1.00 0.00 H
+HETATM 551 H2 HOH B 176 16.897 15.404 11.287 1.00 0.00 H
+HETATM 552 O HOH B 177 11.741 14.608 1.986 1.00 0.00 O
+HETATM 553 H1 HOH B 177 12.297 14.252 2.679 1.00 0.00 H
+HETATM 554 H2 HOH B 177 12.347 14.816 1.275 1.00 0.00 H
+HETATM 555 O HOH B 178 24.562 19.719 12.683 1.00 0.00 O
+HETATM 556 H1 HOH B 178 24.034 19.178 13.270 1.00 0.00 H
+HETATM 557 H2 HOH B 178 25.295 20.014 13.224 1.00 0.00 H
+HETATM 558 O HOH B 179 7.171 8.720 18.852 1.00 0.00 O
+HETATM 559 H1 HOH B 179 7.834 9.391 18.686 1.00 0.00 H
+HETATM 560 H2 HOH B 179 6.669 9.057 19.593 1.00 0.00 H
+HETATM 561 O HOH B 180 6.921 21.808 23.680 1.00 0.00 O
+HETATM 562 H1 HOH B 180 7.409 21.828 22.857 1.00 0.00 H
+HETATM 563 H2 HOH B 180 7.219 22.584 24.155 1.00 0.00 H
+HETATM 564 O HOH B 181 5.157 2.971 6.757 1.00 0.00 O
+HETATM 565 H1 HOH B 181 5.810 2.281 6.880 1.00 0.00 H
+HETATM 566 H2 HOH B 181 4.370 2.636 7.187 1.00 0.00 H
+HETATM 567 O HOH B 182 13.379 2.824 20.846 1.00 0.00 O
+HETATM 568 H1 HOH B 182 13.002 1.979 21.091 1.00 0.00 H
+HETATM 569 H2 HOH B 182 14.111 2.602 20.269 1.00 0.00 H
+HETATM 570 O HOH B 183 13.514 22.176 12.591 1.00 0.00 O
+HETATM 571 H1 HOH B 183 13.198 21.610 11.887 1.00 0.00 H
+HETATM 572 H2 HOH B 183 14.341 22.529 12.262 1.00 0.00 H
+HETATM 573 O HOH B 184 23.260 23.240 6.588 1.00 0.00 O
+HETATM 574 H1 HOH B 184 22.321 23.157 6.753 1.00 0.00 H
+HETATM 575 H2 HOH B 184 23.415 24.184 6.548 1.00 0.00 H
+HETATM 576 O HOH B 185 15.340 23.547 19.187 1.00 0.00 O
+HETATM 577 H1 HOH B 185 15.979 23.426 19.889 1.00 0.00 H
+HETATM 578 H2 HOH B 185 15.767 24.147 18.576 1.00 0.00 H
+HETATM 579 O HOH B 186 1.815 22.650 2.535 1.00 0.00 O
+HETATM 580 H1 HOH B 186 1.608 22.080 3.276 1.00 0.00 H
+HETATM 581 H2 HOH B 186 2.339 22.101 1.950 1.00 0.00 H
+HETATM 582 O HOH B 187 7.302 16.240 5.122 1.00 0.00 O
+HETATM 583 H1 HOH B 187 6.995 15.406 4.766 1.00 0.00 H
+HETATM 584 H2 HOH B 187 8.247 16.232 4.971 1.00 0.00 H
+HETATM 585 O HOH B 188 0.791 19.407 7.007 1.00 0.00 O
+HETATM 586 H1 HOH B 188 -0.072 19.464 7.417 1.00 0.00 H
+HETATM 587 H2 HOH B 188 1.406 19.602 7.714 1.00 0.00 H
+HETATM 588 O HOH B 189 22.876 17.016 4.760 1.00 0.00 O
+HETATM 589 H1 HOH B 189 23.200 17.183 5.645 1.00 0.00 H
+HETATM 590 H2 HOH B 189 23.038 17.832 4.287 1.00 0.00 H
+HETATM 591 O HOH B 190 17.844 6.879 14.606 1.00 0.00 O
+HETATM 592 H1 HOH B 190 18.708 6.495 14.760 1.00 0.00 H
+HETATM 593 H2 HOH B 190 17.274 6.128 14.442 1.00 0.00 H
+HETATM 594 O HOH B 191 2.178 14.183 9.420 1.00 0.00 O
+HETATM 595 H1 HOH B 191 1.768 14.215 8.556 1.00 0.00 H
+HETATM 596 H2 HOH B 191 1.664 14.790 9.953 1.00 0.00 H
+HETATM 597 O HOH B 192 0.794 7.067 13.493 1.00 0.00 O
+HETATM 598 H1 HOH B 192 0.474 7.451 12.676 1.00 0.00 H
+HETATM 599 H2 HOH B 192 0.151 6.392 13.709 1.00 0.00 H
+HETATM 600 O HOH B 193 10.503 16.128 9.792 1.00 0.00 O
+HETATM 601 H1 HOH B 193 9.665 16.430 9.442 1.00 0.00 H
+HETATM 602 H2 HOH B 193 10.900 15.635 9.073 1.00 0.00 H
+HETATM 603 O HOH B 194 4.568 3.925 20.930 1.00 0.00 O
+HETATM 604 H1 HOH B 194 5.221 4.467 20.487 1.00 0.00 H
+HETATM 605 H2 HOH B 194 3.789 4.480 20.979 1.00 0.00 H
+HETATM 606 O HOH B 195 24.733 13.976 21.457 1.00 0.00 O
+HETATM 607 H1 HOH B 195 25.558 14.207 21.030 1.00 0.00 H
+HETATM 608 H2 HOH B 195 24.628 14.632 22.146 1.00 0.00 H
+HETATM 609 O HOH B 196 3.119 17.906 23.488 1.00 0.00 O
+HETATM 610 H1 HOH B 196 2.850 18.630 24.054 1.00 0.00 H
+HETATM 611 H2 HOH B 196 2.339 17.357 23.414 1.00 0.00 H
+HETATM 612 O HOH B 197 16.214 9.447 14.112 1.00 0.00 O
+HETATM 613 H1 HOH B 197 15.971 9.870 14.936 1.00 0.00 H
+HETATM 614 H2 HOH B 197 16.338 8.527 14.342 1.00 0.00 H
+HETATM 615 O HOH B 198 22.021 20.242 7.358 1.00 0.00 O
+HETATM 616 H1 HOH B 198 21.373 20.940 7.445 1.00 0.00 H
+HETATM 617 H2 HOH B 198 21.891 19.902 6.473 1.00 0.00 H
+HETATM 618 O HOH B 199 25.395 1.099 9.435 1.00 0.00 O
+HETATM 619 H1 HOH B 199 24.909 1.848 9.092 1.00 0.00 H
+HETATM 620 H2 HOH B 199 25.863 0.748 8.677 1.00 0.00 H
+HETATM 621 O HOH B 200 22.254 1.769 20.417 1.00 0.00 O
+HETATM 622 H1 HOH B 200 21.853 2.452 19.879 1.00 0.00 H
+HETATM 623 H2 HOH B 200 21.956 0.948 20.026 1.00 0.00 H
+HETATM 624 O HOH B 201 21.661 4.772 1.107 1.00 0.00 O
+HETATM 625 H1 HOH B 201 22.142 5.599 1.120 1.00 0.00 H
+HETATM 626 H2 HOH B 201 20.811 4.982 1.495 1.00 0.00 H
+HETATM 627 O HOH B 202 18.760 15.840 17.681 1.00 0.00 O
+HETATM 628 H1 HOH B 202 18.191 15.790 18.450 1.00 0.00 H
+HETATM 629 H2 HOH B 202 18.329 16.470 17.104 1.00 0.00 H
+HETATM 630 O HOH B 203 20.634 21.415 9.709 1.00 0.00 O
+HETATM 631 H1 HOH B 203 21.513 21.063 9.850 1.00 0.00 H
+HETATM 632 H2 HOH B 203 20.682 22.316 10.029 1.00 0.00 H
+HETATM 633 O HOH B 204 10.974 3.019 4.864 1.00 0.00 O
+HETATM 634 H1 HOH B 204 11.779 2.587 4.580 1.00 0.00 H
+HETATM 635 H2 HOH B 204 11.272 3.809 5.315 1.00 0.00 H
+HETATM 636 O HOH B 205 5.052 11.408 5.560 1.00 0.00 O
+HETATM 637 H1 HOH B 205 4.813 11.589 6.470 1.00 0.00 H
+HETATM 638 H2 HOH B 205 4.976 10.458 5.476 1.00 0.00 H
+HETATM 639 O HOH B 206 12.515 18.041 24.138 1.00 0.00 O
+HETATM 640 H1 HOH B 206 13.333 17.545 24.136 1.00 0.00 H
+HETATM 641 H2 HOH B 206 12.623 18.685 23.438 1.00 0.00 H
+HETATM 642 O HOH B 207 24.046 8.930 20.044 1.00 0.00 O
+HETATM 643 H1 HOH B 207 24.520 9.423 20.714 1.00 0.00 H
+HETATM 644 H2 HOH B 207 23.192 9.361 19.989 1.00 0.00 H
+HETATM 645 O HOH B 208 9.969 23.869 1.736 1.00 0.00 O
+HETATM 646 H1 HOH B 208 10.418 24.411 2.384 1.00 0.00 H
+HETATM 647 H2 HOH B 208 10.450 23.042 1.740 1.00 0.00 H
+HETATM 648 O HOH B 209 15.966 24.984 5.898 1.00 0.00 O
+HETATM 649 H1 HOH B 209 15.092 24.761 6.218 1.00 0.00 H
+HETATM 650 H2 HOH B 209 16.012 24.584 5.030 1.00 0.00 H
+HETATM 651 O HOH B 210 4.501 22.506 8.509 1.00 0.00 O
+HETATM 652 H1 HOH B 210 3.912 23.231 8.718 1.00 0.00 H
+HETATM 653 H2 HOH B 210 5.352 22.922 8.366 1.00 0.00 H
+HETATM 654 O HOH B 211 13.074 19.573 21.644 1.00 0.00 O
+HETATM 655 H1 HOH B 211 13.762 19.695 20.990 1.00 0.00 H
+HETATM 656 H2 HOH B 211 12.725 20.452 21.793 1.00 0.00 H
+HETATM 657 O HOH B 212 11.807 24.785 17.368 1.00 0.00 O
+HETATM 658 H1 HOH B 212 12.397 24.425 18.031 1.00 0.00 H
+HETATM 659 H2 HOH B 212 11.546 25.637 17.718 1.00 0.00 H
+HETATM 660 O HOH B 213 3.911 17.463 6.186 1.00 0.00 O
+HETATM 661 H1 HOH B 213 3.518 17.419 5.314 1.00 0.00 H
+HETATM 662 H2 HOH B 213 3.699 18.341 6.501 1.00 0.00 H
+HETATM 663 O HOH B 214 23.939 24.709 10.564 1.00 0.00 O
+HETATM 664 H1 HOH B 214 24.619 24.041 10.474 1.00 0.00 H
+HETATM 665 H2 HOH B 214 24.240 25.434 10.017 1.00 0.00 H
+HETATM 666 O HOH B 215 9.101 22.317 8.572 1.00 0.00 O
+HETATM 667 H1 HOH B 215 9.279 21.769 9.336 1.00 0.00 H
+HETATM 668 H2 HOH B 215 8.310 21.941 8.185 1.00 0.00 H
+HETATM 669 O HOH B 216 15.404 20.252 6.041 1.00 0.00 O
+HETATM 670 H1 HOH B 216 14.455 20.140 5.979 1.00 0.00 H
+HETATM 671 H2 HOH B 216 15.706 20.237 5.133 1.00 0.00 H
+HETATM 672 O HOH B 217 17.339 17.635 25.502 1.00 0.00 O
+HETATM 673 H1 HOH B 217 18.056 18.047 25.020 1.00 0.00 H
+HETATM 674 H2 HOH B 217 17.304 16.741 25.161 1.00 0.00 H
+HETATM 675 O HOH B 218 13.043 7.701 14.502 1.00 0.00 O
+HETATM 676 H1 HOH B 218 12.187 7.717 14.929 1.00 0.00 H
+HETATM 677 H2 HOH B 218 13.488 6.945 14.885 1.00 0.00 H
+HETATM 678 O HOH B 219 11.154 1.616 18.453 1.00 0.00 O
+HETATM 679 H1 HOH B 219 11.618 1.817 19.265 1.00 0.00 H
+HETATM 680 H2 HOH B 219 10.314 1.258 18.739 1.00 0.00 H
+HETATM 681 O HOH B 220 2.662 14.579 4.222 1.00 0.00 O
+HETATM 682 H1 HOH B 220 3.091 14.557 5.077 1.00 0.00 H
+HETATM 683 H2 HOH B 220 1.978 15.242 4.314 1.00 0.00 H
+HETATM 684 O HOH B 221 2.464 9.800 11.952 1.00 0.00 O
+HETATM 685 H1 HOH B 221 2.616 8.957 11.525 1.00 0.00 H
+HETATM 686 H2 HOH B 221 1.983 10.315 11.304 1.00 0.00 H
+HETATM 687 O HOH B 222 9.845 18.464 19.793 1.00 0.00 O
+HETATM 688 H1 HOH B 222 10.513 18.533 20.475 1.00 0.00 H
+HETATM 689 H2 HOH B 222 10.317 18.136 19.027 1.00 0.00 H
+HETATM 690 O HOH B 223 3.500 15.439 1.466 1.00 0.00 O
+HETATM 691 H1 HOH B 223 2.978 16.158 1.111 1.00 0.00 H
+HETATM 692 H2 HOH B 223 3.101 15.249 2.315 1.00 0.00 H
+HETATM 693 O HOH B 224 13.604 14.480 21.482 1.00 0.00 O
+HETATM 694 H1 HOH B 224 13.152 13.637 21.490 1.00 0.00 H
+HETATM 695 H2 HOH B 224 13.323 14.895 20.666 1.00 0.00 H
+HETATM 696 O HOH B 225 1.319 22.545 19.702 1.00 0.00 O
+HETATM 697 H1 HOH B 225 1.033 23.321 20.184 1.00 0.00 H
+HETATM 698 H2 HOH B 225 0.629 22.397 19.055 1.00 0.00 H
+HETATM 699 O HOH B 226 6.316 18.056 7.844 1.00 0.00 O
+HETATM 700 H1 HOH B 226 5.740 18.455 8.497 1.00 0.00 H
+HETATM 701 H2 HOH B 226 5.742 17.866 7.102 1.00 0.00 H
+HETATM 702 O HOH B 227 2.775 2.651 2.177 1.00 0.00 O
+HETATM 703 H1 HOH B 227 2.824 3.216 1.406 1.00 0.00 H
+HETATM 704 H2 HOH B 227 2.099 2.009 1.962 1.00 0.00 H
+HETATM 705 O HOH B 228 4.158 22.286 22.793 1.00 0.00 O
+HETATM 706 H1 HOH B 228 5.001 21.958 23.105 1.00 0.00 H
+HETATM 707 H2 HOH B 228 4.382 22.883 22.079 1.00 0.00 H
+HETATM 708 O HOH B 229 13.998 23.151 0.404 1.00 0.00 O
+HETATM 709 H1 HOH B 229 14.717 23.360 0.999 1.00 0.00 H
+HETATM 710 H2 HOH B 229 13.891 23.938 -0.131 1.00 0.00 H
+HETATM 711 O HOH B 230 19.199 18.445 6.108 1.00 0.00 O
+HETATM 712 H1 HOH B 230 18.998 19.071 5.412 1.00 0.00 H
+HETATM 713 H2 HOH B 230 18.955 18.898 6.915 1.00 0.00 H
+HETATM 714 O HOH B 231 10.342 22.814 5.907 1.00 0.00 O
+HETATM 715 H1 HOH B 231 9.802 22.296 6.504 1.00 0.00 H
+HETATM 716 H2 HOH B 231 10.168 23.722 6.152 1.00 0.00 H
+HETATM 717 O HOH B 232 5.217 15.996 15.254 1.00 0.00 O
+HETATM 718 H1 HOH B 232 5.602 16.085 14.382 1.00 0.00 H
+HETATM 719 H2 HOH B 232 5.662 16.659 15.781 1.00 0.00 H
+HETATM 720 O HOH B 233 15.466 23.633 11.295 1.00 0.00 O
+HETATM 721 H1 HOH B 233 15.175 23.845 10.409 1.00 0.00 H
+HETATM 722 H2 HOH B 233 16.352 23.289 11.181 1.00 0.00 H
+HETATM 723 O HOH B 234 9.618 10.612 14.755 1.00 0.00 O
+HETATM 724 H1 HOH B 234 8.815 10.756 15.256 1.00 0.00 H
+HETATM 725 H2 HOH B 234 9.414 10.934 13.877 1.00 0.00 H
+HETATM 726 O HOH B 235 -0.029 23.177 0.448 1.00 0.00 O
+HETATM 727 H1 HOH B 235 -0.854 23.460 0.841 1.00 0.00 H
+HETATM 728 H2 HOH B 235 0.484 22.840 1.183 1.00 0.00 H
+HETATM 729 O HOH B 236 19.408 18.872 15.929 1.00 0.00 O
+HETATM 730 H1 HOH B 236 20.185 18.485 16.331 1.00 0.00 H
+HETATM 731 H2 HOH B 236 19.723 19.241 15.104 1.00 0.00 H
+HETATM 732 O HOH B 237 14.979 4.446 25.376 1.00 0.00 O
+HETATM 733 H1 HOH B 237 15.921 4.532 25.232 1.00 0.00 H
+HETATM 734 H2 HOH B 237 14.583 4.739 24.555 1.00 0.00 H
+HETATM 735 O HOH B 238 2.334 9.700 24.040 1.00 0.00 O
+HETATM 736 H1 HOH B 238 3.088 9.813 24.619 1.00 0.00 H
+HETATM 737 H2 HOH B 238 2.578 10.160 23.236 1.00 0.00 H
+HETATM 738 O HOH B 239 7.796 21.061 6.515 1.00 0.00 O
+HETATM 739 H1 HOH B 239 7.050 20.500 6.726 1.00 0.00 H
+HETATM 740 H2 HOH B 239 8.318 20.546 5.900 1.00 0.00 H
+HETATM 741 O HOH B 240 18.401 2.816 3.055 1.00 0.00 O
+HETATM 742 H1 HOH B 240 19.083 3.216 3.593 1.00 0.00 H
+HETATM 743 H2 HOH B 240 17.695 3.462 3.041 1.00 0.00 H
+HETATM 744 O HOH B 241 11.074 18.779 0.860 1.00 0.00 O
+HETATM 745 H1 HOH B 241 11.605 18.391 0.164 1.00 0.00 H
+HETATM 746 H2 HOH B 241 11.662 19.396 1.295 1.00 0.00 H
+HETATM 747 O HOH B 242 16.854 21.520 0.875 1.00 0.00 O
+HETATM 748 H1 HOH B 242 17.764 21.339 1.109 1.00 0.00 H
+HETATM 749 H2 HOH B 242 16.706 21.013 0.077 1.00 0.00 H
+HETATM 750 O HOH B 243 15.737 9.495 8.288 1.00 0.00 O
+HETATM 751 H1 HOH B 243 16.601 9.527 7.877 1.00 0.00 H
+HETATM 752 H2 HOH B 243 15.552 10.402 8.529 1.00 0.00 H
+HETATM 753 O HOH B 244 20.009 16.220 0.561 1.00 0.00 O
+HETATM 754 H1 HOH B 244 19.742 15.782 -0.247 1.00 0.00 H
+HETATM 755 H2 HOH B 244 19.879 15.563 1.245 1.00 0.00 H
+HETATM 756 O HOH B 245 22.149 21.125 18.037 1.00 0.00 O
+HETATM 757 H1 HOH B 245 22.468 20.583 17.315 1.00 0.00 H
+HETATM 758 H2 HOH B 245 21.778 21.897 17.612 1.00 0.00 H
+HETATM 759 O HOH B 246 23.155 23.644 23.085 1.00 0.00 O
+HETATM 760 H1 HOH B 246 22.464 24.218 22.755 1.00 0.00 H
+HETATM 761 H2 HOH B 246 23.928 23.879 22.572 1.00 0.00 H
+HETATM 762 O HOH B 247 5.797 12.190 19.494 1.00 0.00 O
+HETATM 763 H1 HOH B 247 6.493 11.860 18.926 1.00 0.00 H
+HETATM 764 H2 HOH B 247 5.992 11.818 20.354 1.00 0.00 H
+HETATM 765 O HOH B 248 3.286 2.576 14.254 1.00 0.00 O
+HETATM 766 H1 HOH B 248 3.582 2.757 15.146 1.00 0.00 H
+HETATM 767 H2 HOH B 248 3.824 1.838 13.968 1.00 0.00 H
+HETATM 768 O HOH B 249 9.432 6.368 20.502 1.00 0.00 O
+HETATM 769 H1 HOH B 249 9.303 6.652 21.407 1.00 0.00 H
+HETATM 770 H2 HOH B 249 9.770 5.476 20.576 1.00 0.00 H
+HETATM 771 O HOH B 250 4.106 13.523 15.897 1.00 0.00 O
+HETATM 772 H1 HOH B 250 4.626 14.325 15.938 1.00 0.00 H
+HETATM 773 H2 HOH B 250 4.042 13.326 14.963 1.00 0.00 H
+HETATM 774 O HOH B 251 10.937 9.744 19.881 1.00 0.00 O
+HETATM 775 H1 HOH B 251 11.813 9.947 19.554 1.00 0.00 H
+HETATM 776 H2 HOH B 251 10.973 8.814 20.105 1.00 0.00 H
+HETATM 777 O HOH B 252 3.029 7.588 10.445 1.00 0.00 O
+HETATM 778 H1 HOH B 252 3.341 7.041 11.166 1.00 0.00 H
+HETATM 779 H2 HOH B 252 3.729 7.547 9.793 1.00 0.00 H
+HETATM 780 O HOH B 253 18.574 22.629 5.298 1.00 0.00 O
+HETATM 781 H1 HOH B 253 17.777 22.979 4.900 1.00 0.00 H
+HETATM 782 H2 HOH B 253 18.546 21.692 5.106 1.00 0.00 H
+HETATM 783 O HOH B 254 20.909 2.962 9.275 1.00 0.00 O
+HETATM 784 H1 HOH B 254 20.682 2.032 9.282 1.00 0.00 H
+HETATM 785 H2 HOH B 254 20.635 3.270 8.411 1.00 0.00 H
+HETATM 786 O HOH B 255 20.181 16.622 4.333 1.00 0.00 O
+HETATM 787 H1 HOH B 255 19.746 16.907 5.136 1.00 0.00 H
+HETATM 788 H2 HOH B 255 21.115 16.697 4.527 1.00 0.00 H
+HETATM 789 O HOH B 256 7.044 21.037 16.758 1.00 0.00 O
+HETATM 790 H1 HOH B 256 7.102 20.234 16.241 1.00 0.00 H
+HETATM 791 H2 HOH B 256 7.943 21.361 16.800 1.00 0.00 H
+HETATM 792 O HOH B 257 19.686 3.222 17.747 1.00 0.00 O
+HETATM 793 H1 HOH B 257 20.326 3.416 17.063 1.00 0.00 H
+HETATM 794 H2 HOH B 257 19.355 2.351 17.525 1.00 0.00 H
+HETATM 795 O HOH B 258 20.870 18.993 1.598 1.00 0.00 O
+HETATM 796 H1 HOH B 258 20.624 19.063 0.675 1.00 0.00 H
+HETATM 797 H2 HOH B 258 20.661 18.089 1.834 1.00 0.00 H
+HETATM 798 O HOH B 259 8.796 13.486 15.257 1.00 0.00 O
+HETATM 799 H1 HOH B 259 9.541 12.886 15.215 1.00 0.00 H
+HETATM 800 H2 HOH B 259 8.174 13.055 15.844 1.00 0.00 H
+HETATM 801 O HOH B 260 16.263 20.202 23.935 1.00 0.00 O
+HETATM 802 H1 HOH B 260 15.322 20.285 23.781 1.00 0.00 H
+HETATM 803 H2 HOH B 260 16.396 19.271 24.113 1.00 0.00 H
+HETATM 804 O HOH B 261 16.184 22.851 23.180 1.00 0.00 O
+HETATM 805 H1 HOH B 261 16.825 23.453 23.556 1.00 0.00 H
+HETATM 806 H2 HOH B 261 16.526 21.980 23.381 1.00 0.00 H
+HETATM 807 O HOH B 262 8.329 7.644 -0.015 1.00 0.00 O
+HETATM 808 H1 HOH B 262 8.222 8.592 -0.102 1.00 0.00 H
+HETATM 809 H2 HOH B 262 7.463 7.328 0.246 1.00 0.00 H
+HETATM 810 O HOH B 263 18.542 20.835 17.711 1.00 0.00 O
+HETATM 811 H1 HOH B 263 18.680 21.616 17.175 1.00 0.00 H
+HETATM 812 H2 HOH B 263 18.847 20.111 17.165 1.00 0.00 H
+HETATM 813 O HOH B 264 17.843 23.922 20.517 1.00 0.00 O
+HETATM 814 H1 HOH B 264 17.966 24.476 21.287 1.00 0.00 H
+HETATM 815 H2 HOH B 264 18.719 23.595 20.313 1.00 0.00 H
+HETATM 816 O HOH B 265 18.194 25.139 12.084 1.00 0.00 O
+HETATM 817 H1 HOH B 265 18.180 24.297 11.628 1.00 0.00 H
+HETATM 818 H2 HOH B 265 17.890 25.770 11.432 1.00 0.00 H
+HETATM 819 O HOH B 266 12.526 6.231 1.369 1.00 0.00 O
+HETATM 820 H1 HOH B 266 12.965 5.857 2.133 1.00 0.00 H
+HETATM 821 H2 HOH B 266 13.236 6.442 0.763 1.00 0.00 H
+HETATM 822 O HOH B 267 7.964 18.090 11.778 1.00 0.00 O
+HETATM 823 H1 HOH B 267 7.411 18.307 12.529 1.00 0.00 H
+HETATM 824 H2 HOH B 267 8.595 17.457 12.121 1.00 0.00 H
+HETATM 825 O HOH B 268 13.126 19.289 5.166 1.00 0.00 O
+HETATM 826 H1 HOH B 268 13.061 18.367 5.418 1.00 0.00 H
+HETATM 827 H2 HOH B 268 12.248 19.516 4.860 1.00 0.00 H
+HETATM 828 O HOH B 269 17.599 24.265 -0.286 1.00 0.00 O
+HETATM 829 H1 HOH B 269 17.735 23.507 0.282 1.00 0.00 H
+HETATM 830 H2 HOH B 269 17.352 24.971 0.311 1.00 0.00 H
+HETATM 831 O HOH B 270 6.839 11.502 15.279 1.00 0.00 O
+HETATM 832 H1 HOH B 270 5.988 11.691 15.675 1.00 0.00 H
+HETATM 833 H2 HOH B 270 6.630 11.194 14.397 1.00 0.00 H
+HETATM 834 O HOH B 271 19.462 21.533 1.598 1.00 0.00 O
+HETATM 835 H1 HOH B 271 20.042 22.097 1.087 1.00 0.00 H
+HETATM 836 H2 HOH B 271 19.739 20.643 1.379 1.00 0.00 H
+HETATM 837 O HOH B 272 8.656 0.945 22.166 1.00 0.00 O
+HETATM 838 H1 HOH B 272 7.801 0.996 21.739 1.00 0.00 H
+HETATM 839 H2 HOH B 272 8.466 1.057 23.098 1.00 0.00 H
+HETATM 840 O HOH B 273 6.072 4.115 4.202 1.00 0.00 O
+HETATM 841 H1 HOH B 273 5.741 4.207 5.095 1.00 0.00 H
+HETATM 842 H2 HOH B 273 6.823 3.528 4.284 1.00 0.00 H
+HETATM 843 O HOH B 274 12.181 7.123 8.123 1.00 0.00 O
+HETATM 844 H1 HOH B 274 13.092 7.004 8.391 1.00 0.00 H
+HETATM 845 H2 HOH B 274 11.673 6.939 8.913 1.00 0.00 H
+HETATM 846 O HOH B 275 18.677 18.007 22.847 1.00 0.00 O
+HETATM 847 H1 HOH B 275 17.789 17.994 22.490 1.00 0.00 H
+HETATM 848 H2 HOH B 275 19.170 17.410 22.285 1.00 0.00 H
+HETATM 849 O HOH B 276 7.780 24.114 24.980 1.00 0.00 O
+HETATM 850 H1 HOH B 276 7.401 24.952 24.715 1.00 0.00 H
+HETATM 851 H2 HOH B 276 8.252 24.310 25.789 1.00 0.00 H
+HETATM 852 O HOH B 277 20.975 10.932 15.251 1.00 0.00 O
+HETATM 853 H1 HOH B 277 21.050 11.654 14.627 1.00 0.00 H
+HETATM 854 H2 HOH B 277 20.399 10.300 14.820 1.00 0.00 H
+HETATM 855 O HOH B 278 14.460 24.459 21.742 1.00 0.00 O
+HETATM 856 H1 HOH B 278 15.047 23.804 22.121 1.00 0.00 H
+HETATM 857 H2 HOH B 278 14.292 24.144 20.854 1.00 0.00 H
+HETATM 858 O HOH B 279 20.228 3.965 24.479 1.00 0.00 O
+HETATM 859 H1 HOH B 279 20.689 3.877 23.645 1.00 0.00 H
+HETATM 860 H2 HOH B 279 20.883 4.325 25.078 1.00 0.00 H
+HETATM 861 O HOH B 280 3.323 23.046 13.316 1.00 0.00 O
+HETATM 862 H1 HOH B 280 3.858 22.781 12.567 1.00 0.00 H
+HETATM 863 H2 HOH B 280 3.868 22.853 14.079 1.00 0.00 H
+HETATM 864 O HOH B 281 4.031 20.064 6.808 1.00 0.00 O
+HETATM 865 H1 HOH B 281 4.517 20.619 6.198 1.00 0.00 H
+HETATM 866 H2 HOH B 281 3.952 20.593 7.602 1.00 0.00 H
+HETATM 867 O HOH B 282 9.972 17.056 2.458 1.00 0.00 O
+HETATM 868 H1 HOH B 282 10.272 17.700 1.817 1.00 0.00 H
+HETATM 869 H2 HOH B 282 10.416 16.245 2.211 1.00 0.00 H
+HETATM 870 O HOH B 283 8.578 15.789 0.286 1.00 0.00 O
+HETATM 871 H1 HOH B 283 7.798 15.285 0.518 1.00 0.00 H
+HETATM 872 H2 HOH B 283 8.765 16.315 1.064 1.00 0.00 H
+HETATM 873 O HOH B 284 8.514 17.917 9.213 1.00 0.00 O
+HETATM 874 H1 HOH B 284 7.765 17.639 8.686 1.00 0.00 H
+HETATM 875 H2 HOH B 284 8.161 18.023 10.096 1.00 0.00 H
+HETATM 876 O HOH B 285 9.209 20.513 10.584 1.00 0.00 O
+HETATM 877 H1 HOH B 285 9.730 20.704 11.364 1.00 0.00 H
+HETATM 878 H2 HOH B 285 8.489 19.970 10.904 1.00 0.00 H
+HETATM 879 O HOH B 286 2.792 18.384 3.209 1.00 0.00 O
+HETATM 880 H1 HOH B 286 2.483 18.038 2.372 1.00 0.00 H
+HETATM 881 H2 HOH B 286 2.802 19.333 3.088 1.00 0.00 H
+HETATM 882 O HOH B 287 3.337 8.706 14.325 1.00 0.00 O
+HETATM 883 H1 HOH B 287 3.055 9.266 13.601 1.00 0.00 H
+HETATM 884 H2 HOH B 287 2.874 7.881 14.184 1.00 0.00 H
+HETATM 885 O HOH B 288 5.508 16.437 22.920 1.00 0.00 O
+HETATM 886 H1 HOH B 288 4.625 16.792 23.025 1.00 0.00 H
+HETATM 887 H2 HOH B 288 5.980 17.109 22.429 1.00 0.00 H
+HETATM 888 O HOH B 289 14.001 4.460 9.391 1.00 0.00 O
+HETATM 889 H1 HOH B 289 13.179 4.664 9.839 1.00 0.00 H
+HETATM 890 H2 HOH B 289 14.361 5.313 9.151 1.00 0.00 H
+HETATM 891 O HOH B 290 24.738 5.497 8.816 1.00 0.00 O
+HETATM 892 H1 HOH B 290 25.401 5.102 9.382 1.00 0.00 H
+HETATM 893 H2 HOH B 290 24.404 4.769 8.292 1.00 0.00 H
+HETATM 894 O HOH B 291 14.938 12.967 12.180 1.00 0.00 O
+HETATM 895 H1 HOH B 291 15.534 13.714 12.115 1.00 0.00 H
+HETATM 896 H2 HOH B 291 15.484 12.207 11.981 1.00 0.00 H
+HETATM 897 O HOH B 292 4.719 4.736 9.905 1.00 0.00 O
+HETATM 898 H1 HOH B 292 5.526 4.243 9.755 1.00 0.00 H
+HETATM 899 H2 HOH B 292 4.781 5.026 10.815 1.00 0.00 H
+HETATM 900 O HOH B 293 19.781 11.438 23.546 1.00 0.00 O
+HETATM 901 H1 HOH B 293 20.342 11.141 24.262 1.00 0.00 H
+HETATM 902 H2 HOH B 293 18.890 11.286 23.861 1.00 0.00 H
+HETATM 903 O HOH B 294 23.152 21.116 10.657 1.00 0.00 O
+HETATM 904 H1 HOH B 294 23.407 20.730 11.495 1.00 0.00 H
+HETATM 905 H2 HOH B 294 23.828 21.770 10.478 1.00 0.00 H
+HETATM 906 O HOH B 295 4.634 12.875 23.867 1.00 0.00 O
+HETATM 907 H1 HOH B 295 3.702 12.835 24.078 1.00 0.00 H
+HETATM 908 H2 HOH B 295 4.670 13.322 23.021 1.00 0.00 H
+HETATM 909 O HOH B 296 5.785 11.066 12.611 1.00 0.00 O
+HETATM 910 H1 HOH B 296 6.544 11.346 12.098 1.00 0.00 H
+HETATM 911 H2 HOH B 296 5.172 10.719 11.963 1.00 0.00 H
+HETATM 912 O HOH B 297 8.127 2.440 5.079 1.00 0.00 O
+HETATM 913 H1 HOH B 297 9.048 2.582 4.858 1.00 0.00 H
+HETATM 914 H2 HOH B 297 8.119 2.363 6.033 1.00 0.00 H
+HETATM 915 O HOH B 298 24.306 4.345 20.646 1.00 0.00 O
+HETATM 916 H1 HOH B 298 23.928 5.161 20.974 1.00 0.00 H
+HETATM 917 H2 HOH B 298 23.885 4.211 19.796 1.00 0.00 H
+HETATM 918 O HOH B 299 1.620 10.877 8.367 1.00 0.00 O
+HETATM 919 H1 HOH B 299 2.090 11.657 8.663 1.00 0.00 H
+HETATM 920 H2 HOH B 299 2.305 10.296 8.036 1.00 0.00 H
+HETATM 921 O HOH B 300 4.291 25.262 5.608 1.00 0.00 O
+HETATM 922 H1 HOH B 300 3.719 24.817 4.983 1.00 0.00 H
+HETATM 923 H2 HOH B 300 4.787 25.885 5.077 1.00 0.00 H
+HETATM 924 O HOH B 301 13.685 15.402 8.042 1.00 0.00 O
+HETATM 925 H1 HOH B 301 12.757 15.327 7.820 1.00 0.00 H
+HETATM 926 H2 HOH B 301 13.764 14.967 8.891 1.00 0.00 H
+HETATM 927 O HOH B 302 18.780 0.899 6.181 1.00 0.00 O
+HETATM 928 H1 HOH B 302 18.023 0.466 6.574 1.00 0.00 H
+HETATM 929 H2 HOH B 302 18.849 0.515 5.307 1.00 0.00 H
+HETATM 930 O HOH B 303 6.050 11.755 1.410 1.00 0.00 O
+HETATM 931 H1 HOH B 303 5.300 11.752 2.004 1.00 0.00 H
+HETATM 932 H2 HOH B 303 6.128 12.665 1.125 1.00 0.00 H
+HETATM 933 O HOH B 304 4.959 14.072 12.645 1.00 0.00 O
+HETATM 934 H1 HOH B 304 5.809 14.024 13.081 1.00 0.00 H
+HETATM 935 H2 HOH B 304 4.777 15.009 12.577 1.00 0.00 H
+HETATM 936 O HOH B 305 1.497 20.956 13.749 1.00 0.00 O
+HETATM 937 H1 HOH B 305 2.173 21.625 13.638 1.00 0.00 H
+HETATM 938 H2 HOH B 305 1.940 20.132 13.544 1.00 0.00 H
+HETATM 939 O HOH B 306 21.883 4.206 22.246 1.00 0.00 O
+HETATM 940 H1 HOH B 306 22.691 3.715 22.093 1.00 0.00 H
+HETATM 941 H2 HOH B 306 22.055 5.071 21.874 1.00 0.00 H
+HETATM 942 O HOH B 307 11.512 18.641 9.849 1.00 0.00 O
+HETATM 943 H1 HOH B 307 11.338 17.715 10.015 1.00 0.00 H
+HETATM 944 H2 HOH B 307 10.648 19.026 9.704 1.00 0.00 H
+HETATM 945 O HOH B 308 21.790 14.725 14.278 1.00 0.00 O
+HETATM 946 H1 HOH B 308 21.279 14.490 15.052 1.00 0.00 H
+HETATM 947 H2 HOH B 308 22.611 14.243 14.376 1.00 0.00 H
+HETATM 948 O HOH B 309 14.069 -0.196 24.051 1.00 0.00 O
+HETATM 949 H1 HOH B 309 14.134 -0.581 23.177 1.00 0.00 H
+HETATM 950 H2 HOH B 309 14.809 0.409 24.103 1.00 0.00 H
+HETATM 951 O HOH B 310 16.751 18.275 14.078 1.00 0.00 O
+HETATM 952 H1 HOH B 310 16.009 18.069 13.509 1.00 0.00 H
+HETATM 953 H2 HOH B 310 16.616 19.190 14.326 1.00 0.00 H
+HETATM 954 O HOH B 311 22.113 2.125 1.644 1.00 0.00 O
+HETATM 955 H1 HOH B 311 22.494 1.883 0.800 1.00 0.00 H
+HETATM 956 H2 HOH B 311 21.960 3.068 1.576 1.00 0.00 H
+HETATM 957 O HOH B 312 24.741 22.022 17.690 1.00 0.00 O
+HETATM 958 H1 HOH B 312 23.862 21.761 17.966 1.00 0.00 H
+HETATM 959 H2 HOH B 312 24.624 22.352 16.799 1.00 0.00 H
+HETATM 960 O HOH B 313 14.618 16.231 23.474 1.00 0.00 O
+HETATM 961 H1 HOH B 313 14.944 16.872 22.841 1.00 0.00 H
+HETATM 962 H2 HOH B 313 14.537 15.419 22.973 1.00 0.00 H
+HETATM 963 O HOH B 314 23.622 0.747 25.248 1.00 0.00 O
+HETATM 964 H1 HOH B 314 24.384 1.122 24.806 1.00 0.00 H
+HETATM 965 H2 HOH B 314 23.617 -0.172 24.981 1.00 0.00 H
+HETATM 966 O HOH B 315 7.471 1.394 24.517 1.00 0.00 O
+HETATM 967 H1 HOH B 315 6.536 1.590 24.464 1.00 0.00 H
+HETATM 968 H2 HOH B 315 7.861 2.186 24.888 1.00 0.00 H
+HETATM 969 O HOH B 316 9.852 3.470 21.555 1.00 0.00 O
+HETATM 970 H1 HOH B 316 9.367 2.653 21.665 1.00 0.00 H
+HETATM 971 H2 HOH B 316 10.766 3.230 21.711 1.00 0.00 H
+HETATM 972 O HOH B 317 6.753 5.897 19.946 1.00 0.00 O
+HETATM 973 H1 HOH B 317 7.658 5.885 20.259 1.00 0.00 H
+HETATM 974 H2 HOH B 317 6.579 6.818 19.750 1.00 0.00 H
+HETATM 975 O HOH B 318 17.086 10.993 23.925 1.00 0.00 O
+HETATM 976 H1 HOH B 318 16.442 10.316 23.719 1.00 0.00 H
+HETATM 977 H2 HOH B 318 16.563 11.778 24.092 1.00 0.00 H
+HETATM 978 O HOH B 319 21.248 23.423 16.609 1.00 0.00 O
+HETATM 979 H1 HOH B 319 21.513 24.061 15.946 1.00 0.00 H
+HETATM 980 H2 HOH B 319 20.401 23.097 16.303 1.00 0.00 H
+HETATM 981 O HOH B 320 15.724 7.308 3.467 1.00 0.00 O
+HETATM 982 H1 HOH B 320 14.856 7.711 3.468 1.00 0.00 H
+HETATM 983 H2 HOH B 320 16.323 8.027 3.670 1.00 0.00 H
+HETATM 984 O HOH B 321 10.005 3.840 17.803 1.00 0.00 O
+HETATM 985 H1 HOH B 321 10.378 2.959 17.763 1.00 0.00 H
+HETATM 986 H2 HOH B 321 9.100 3.705 18.084 1.00 0.00 H
+HETATM 987 O HOH B 322 14.133 14.215 14.706 1.00 0.00 O
+HETATM 988 H1 HOH B 322 14.839 14.415 15.320 1.00 0.00 H
+HETATM 989 H2 HOH B 322 14.555 13.713 14.009 1.00 0.00 H
+HETATM 990 O HOH B 323 11.080 14.682 7.499 1.00 0.00 O
+HETATM 991 H1 HOH B 323 10.497 14.938 6.785 1.00 0.00 H
+HETATM 992 H2 HOH B 323 10.896 13.754 7.639 1.00 0.00 H
+HETATM 993 O HOH B 324 20.213 13.762 16.500 1.00 0.00 O
+HETATM 994 H1 HOH B 324 20.269 13.150 17.234 1.00 0.00 H
+HETATM 995 H2 HOH B 324 19.523 14.376 16.751 1.00 0.00 H
+HETATM 996 O HOH B 325 7.520 1.203 11.396 1.00 0.00 O
+HETATM 997 H1 HOH B 325 7.152 0.945 12.242 1.00 0.00 H
+HETATM 998 H2 HOH B 325 8.463 1.258 11.552 1.00 0.00 H
+HETATM 999 O HOH B 326 0.355 23.600 8.359 1.00 0.00 O
+HETATM 1000 H1 HOH B 326 -0.534 23.410 8.059 1.00 0.00 H
+HETATM 1001 H2 HOH B 326 0.470 23.051 9.134 1.00 0.00 H
+HETATM 1002 O HOH B 327 14.358 5.693 22.710 1.00 0.00 O
+HETATM 1003 H1 HOH B 327 14.146 6.030 21.839 1.00 0.00 H
+HETATM 1004 H2 HOH B 327 15.127 5.140 22.573 1.00 0.00 H
+HETATM 1005 O HOH B 328 4.992 1.624 25.832 1.00 0.00 O
+HETATM 1006 H1 HOH B 328 5.208 0.729 25.571 1.00 0.00 H
+HETATM 1007 H2 HOH B 328 4.093 1.752 25.528 1.00 0.00 H
+HETATM 1008 O HOH B 329 11.085 3.471 1.674 1.00 0.00 O
+HETATM 1009 H1 HOH B 329 11.055 3.382 2.626 1.00 0.00 H
+HETATM 1010 H2 HOH B 329 11.173 4.412 1.523 1.00 0.00 H
+HETATM 1011 O HOH B 330 19.333 9.637 17.257 1.00 0.00 O
+HETATM 1012 H1 HOH B 330 20.194 9.573 16.844 1.00 0.00 H
+HETATM 1013 H2 HOH B 330 19.116 8.737 17.501 1.00 0.00 H
+HETATM 1014 O HOH B 331 15.946 1.609 4.661 1.00 0.00 O
+HETATM 1015 H1 HOH B 331 16.075 0.853 5.233 1.00 0.00 H
+HETATM 1016 H2 HOH B 331 16.665 1.560 4.032 1.00 0.00 H
+HETATM 1017 O HOH B 332 6.949 3.138 9.467 1.00 0.00 O
+HETATM 1018 H1 HOH B 332 6.955 2.633 8.654 1.00 0.00 H
+HETATM 1019 H2 HOH B 332 7.370 2.566 10.109 1.00 0.00 H
+HETATM 1020 O HOH B 333 19.428 14.607 2.579 1.00 0.00 O
+HETATM 1021 H1 HOH B 333 19.984 13.872 2.835 1.00 0.00 H
+HETATM 1022 H2 HOH B 333 19.494 15.224 3.307 1.00 0.00 H
+HETATM 1023 O HOH B 334 10.942 5.653 23.664 1.00 0.00 O
+HETATM 1024 H1 HOH B 334 11.843 5.611 23.345 1.00 0.00 H
+HETATM 1025 H2 HOH B 334 10.712 4.744 23.854 1.00 0.00 H
+HETATM 1026 O HOH B 335 14.548 17.066 2.539 1.00 0.00 O
+HETATM 1027 H1 HOH B 335 14.119 17.834 2.162 1.00 0.00 H
+HETATM 1028 H2 HOH B 335 15.455 17.340 2.673 1.00 0.00 H
+HETATM 1029 O HOH B 336 17.820 3.073 0.180 1.00 0.00 O
+HETATM 1030 H1 HOH B 336 18.424 3.501 -0.427 1.00 0.00 H
+HETATM 1031 H2 HOH B 336 18.201 3.224 1.044 1.00 0.00 H
+HETATM 1032 O HOH B 337 0.180 8.262 11.004 1.00 0.00 O
+HETATM 1033 H1 HOH B 337 1.113 8.097 10.869 1.00 0.00 H
+HETATM 1034 H2 HOH B 337 -0.132 8.582 10.157 1.00 0.00 H
+HETATM 1035 O HOH B 338 17.982 12.680 14.090 1.00 0.00 O
+HETATM 1036 H1 HOH B 338 18.648 12.564 13.413 1.00 0.00 H
+HETATM 1037 H2 HOH B 338 17.486 13.449 13.809 1.00 0.00 H
+HETATM 1038 O HOH B 339 1.641 4.331 12.999 1.00 0.00 O
+HETATM 1039 H1 HOH B 339 2.223 3.636 13.306 1.00 0.00 H
+HETATM 1040 H2 HOH B 339 1.935 5.113 13.466 1.00 0.00 H
+HETATM 1041 O HOH B 340 25.038 0.537 2.401 1.00 0.00 O
+HETATM 1042 H1 HOH B 340 25.741 0.483 1.754 1.00 0.00 H
+HETATM 1043 H2 HOH B 340 24.312 0.948 1.932 1.00 0.00 H
+HETATM 1044 O HOH B 341 12.249 7.674 21.757 1.00 0.00 O
+HETATM 1045 H1 HOH B 341 12.238 6.808 21.349 1.00 0.00 H
+HETATM 1046 H2 HOH B 341 11.422 7.725 22.234 1.00 0.00 H
+HETATM 1047 O HOH B 342 8.066 9.373 3.983 1.00 0.00 O
+HETATM 1048 H1 HOH B 342 8.735 8.913 4.490 1.00 0.00 H
+HETATM 1049 H2 HOH B 342 7.700 8.704 3.405 1.00 0.00 H
+HETATM 1050 O HOH B 343 10.169 21.371 24.551 1.00 0.00 O
+HETATM 1051 H1 HOH B 343 10.811 21.028 25.173 1.00 0.00 H
+HETATM 1052 H2 HOH B 343 9.356 20.917 24.772 1.00 0.00 H
+HETATM 1053 O HOH B 344 2.680 3.594 24.998 1.00 0.00 O
+HETATM 1054 H1 HOH B 344 3.273 4.318 24.796 1.00 0.00 H
+HETATM 1055 H2 HOH B 344 2.118 3.522 24.226 1.00 0.00 H
+HETATM 1056 O HOH B 345 18.345 25.339 22.981 1.00 0.00 O
+HETATM 1057 H1 HOH B 345 17.702 26.048 22.954 1.00 0.00 H
+HETATM 1058 H2 HOH B 345 18.104 24.825 23.752 1.00 0.00 H
+HETATM 1059 O HOH B 346 0.843 10.644 4.836 1.00 0.00 O
+HETATM 1060 H1 HOH B 346 0.269 9.881 4.894 1.00 0.00 H
+HETATM 1061 H2 HOH B 346 1.568 10.444 5.430 1.00 0.00 H
+HETATM 1062 O HOH B 347 20.439 18.537 9.616 1.00 0.00 O
+HETATM 1063 H1 HOH B 347 20.890 19.340 9.355 1.00 0.00 H
+HETATM 1064 H2 HOH B 347 19.657 18.840 10.076 1.00 0.00 H
+HETATM 1065 O HOH B 348 10.368 21.636 3.463 1.00 0.00 O
+HETATM 1066 H1 HOH B 348 10.315 22.288 4.162 1.00 0.00 H
+HETATM 1067 H2 HOH B 348 10.561 20.814 3.916 1.00 0.00 H
+HETATM 1068 O HOH B 349 23.475 10.776 23.083 1.00 0.00 O
+HETATM 1069 H1 HOH B 349 23.101 11.533 23.534 1.00 0.00 H
+HETATM 1070 H2 HOH B 349 24.226 10.523 23.620 1.00 0.00 H
+HETATM 1071 O HOH B 350 10.061 2.093 11.971 1.00 0.00 O
+HETATM 1072 H1 HOH B 350 9.842 2.459 12.828 1.00 0.00 H
+HETATM 1073 H2 HOH B 350 10.830 1.547 12.132 1.00 0.00 H
+HETATM 1074 O HOH B 351 10.654 12.183 7.764 1.00 0.00 O
+HETATM 1075 H1 HOH B 351 10.682 11.230 7.856 1.00 0.00 H
+HETATM 1076 H2 HOH B 351 10.118 12.334 6.986 1.00 0.00 H
+HETATM 1077 O HOH B 352 0.179 19.611 16.823 1.00 0.00 O
+HETATM 1078 H1 HOH B 352 0.330 20.324 17.444 1.00 0.00 H
+HETATM 1079 H2 HOH B 352 -0.111 20.048 16.022 1.00 0.00 H
+HETATM 1080 O HOH B 353 16.834 18.472 7.909 1.00 0.00 O
+HETATM 1081 H1 HOH B 353 16.776 18.942 7.077 1.00 0.00 H
+HETATM 1082 H2 HOH B 353 16.078 18.779 8.410 1.00 0.00 H
+HETATM 1083 O HOH B 354 13.907 8.180 11.847 1.00 0.00 O
+HETATM 1084 H1 HOH B 354 13.682 9.110 11.857 1.00 0.00 H
+HETATM 1085 H2 HOH B 354 14.099 7.969 12.761 1.00 0.00 H
+HETATM 1086 O HOH B 355 21.333 -0.205 14.672 1.00 0.00 O
+HETATM 1087 H1 HOH B 355 20.763 0.460 14.287 1.00 0.00 H
+HETATM 1088 H2 HOH B 355 22.151 0.256 14.857 1.00 0.00 H
+HETATM 1089 O HOH B 356 22.351 11.246 9.028 1.00 0.00 O
+HETATM 1090 H1 HOH B 356 21.674 10.610 8.798 1.00 0.00 H
+HETATM 1091 H2 HOH B 356 22.198 11.983 8.436 1.00 0.00 H
+HETATM 1092 O HOH B 357 21.303 24.993 19.161 1.00 0.00 O
+HETATM 1093 H1 HOH B 357 21.039 24.605 19.996 1.00 0.00 H
+HETATM 1094 H2 HOH B 357 21.668 24.262 18.663 1.00 0.00 H
+HETATM 1095 O HOH B 358 19.633 16.272 20.900 1.00 0.00 O
+HETATM 1096 H1 HOH B 358 20.340 15.629 20.847 1.00 0.00 H
+HETATM 1097 H2 HOH B 358 19.918 16.989 20.333 1.00 0.00 H
+HETATM 1098 O HOH B 359 24.004 18.930 8.326 1.00 0.00 O
+HETATM 1099 H1 HOH B 359 23.188 19.371 8.093 1.00 0.00 H
+HETATM 1100 H2 HOH B 359 23.775 18.383 9.078 1.00 0.00 H
+HETATM 1101 O HOH B 360 10.087 3.884 14.058 1.00 0.00 O
+HETATM 1102 H1 HOH B 360 10.641 4.106 14.806 1.00 0.00 H
+HETATM 1103 H2 HOH B 360 9.880 4.727 13.654 1.00 0.00 H
+HETATM 1104 O HOH B 361 14.581 7.195 9.338 1.00 0.00 O
+HETATM 1105 H1 HOH B 361 14.468 7.541 10.223 1.00 0.00 H
+HETATM 1106 H2 HOH B 361 15.011 7.903 8.857 1.00 0.00 H
+HETATM 1107 O HOH B 362 5.404 20.636 18.944 1.00 0.00 O
+HETATM 1108 H1 HOH B 362 5.845 20.576 18.097 1.00 0.00 H
+HETATM 1109 H2 HOH B 362 5.331 19.730 19.242 1.00 0.00 H
+HETATM 1110 O HOH B 363 5.010 24.555 21.448 1.00 0.00 O
+HETATM 1111 H1 HOH B 363 5.393 25.421 21.591 1.00 0.00 H
+HETATM 1112 H2 HOH B 363 5.386 24.261 20.618 1.00 0.00 H
+HETATM 1113 O HOH B 364 10.281 13.016 18.156 1.00 0.00 O
+HETATM 1114 H1 HOH B 364 10.891 12.886 17.430 1.00 0.00 H
+HETATM 1115 H2 HOH B 364 10.453 13.908 18.457 1.00 0.00 H
+HETATM 1116 O HOH B 365 19.189 9.335 13.906 1.00 0.00 O
+HETATM 1117 H1 HOH B 365 18.951 8.419 14.050 1.00 0.00 H
+HETATM 1118 H2 HOH B 365 18.354 9.802 13.902 1.00 0.00 H
+HETATM 1119 O HOH B 366 11.946 18.787 13.503 1.00 0.00 O
+HETATM 1120 H1 HOH B 366 11.344 19.425 13.122 1.00 0.00 H
+HETATM 1121 H2 HOH B 366 12.263 18.280 12.756 1.00 0.00 H
+HETATM 1122 O HOH B 367 21.156 9.827 25.839 1.00 0.00 O
+HETATM 1123 H1 HOH B 367 21.633 9.104 25.431 1.00 0.00 H
+HETATM 1124 H2 HOH B 367 21.815 10.288 26.357 1.00 0.00 H
+HETATM 1125 O HOH B 368 10.836 21.440 12.890 1.00 0.00 O
+HETATM 1126 H1 HOH B 368 11.740 21.708 13.056 1.00 0.00 H
+HETATM 1127 H2 HOH B 368 10.306 22.153 13.246 1.00 0.00 H
+HETATM 1128 O HOH B 369 18.908 22.475 15.666 1.00 0.00 O
+HETATM 1129 H1 HOH B 369 18.821 21.719 15.085 1.00 0.00 H
+HETATM 1130 H2 HOH B 369 18.412 23.170 15.231 1.00 0.00 H
+HETATM 1131 O HOH B 370 3.309 7.583 0.470 1.00 0.00 O
+HETATM 1132 H1 HOH B 370 2.789 7.946 1.187 1.00 0.00 H
+HETATM 1133 H2 HOH B 370 3.827 8.322 0.152 1.00 0.00 H
+HETATM 1134 O HOH B 371 2.367 6.346 6.907 1.00 0.00 O
+HETATM 1135 H1 HOH B 371 2.055 5.735 7.575 1.00 0.00 H
+HETATM 1136 H2 HOH B 371 2.261 5.873 6.081 1.00 0.00 H
+HETATM 1137 O HOH B 372 23.210 17.236 10.390 1.00 0.00 O
+HETATM 1138 H1 HOH B 372 23.686 17.727 11.060 1.00 0.00 H
+HETATM 1139 H2 HOH B 372 22.302 17.235 10.694 1.00 0.00 H
+HETATM 1140 O HOH B 373 14.223 3.717 6.189 1.00 0.00 O
+HETATM 1141 H1 HOH B 373 14.569 4.604 6.291 1.00 0.00 H
+HETATM 1142 H2 HOH B 373 14.998 3.156 6.183 1.00 0.00 H
+HETATM 1143 O HOH B 374 24.102 15.704 23.654 1.00 0.00 O
+HETATM 1144 H1 HOH B 374 23.739 15.072 24.274 1.00 0.00 H
+HETATM 1145 H2 HOH B 374 23.577 16.494 23.781 1.00 0.00 H
+HETATM 1146 O HOH B 375 13.767 13.178 6.182 1.00 0.00 O
+HETATM 1147 H1 HOH B 375 14.274 12.909 6.949 1.00 0.00 H
+HETATM 1148 H2 HOH B 375 13.242 13.917 6.489 1.00 0.00 H
+HETATM 1149 O HOH B 376 7.591 11.438 10.699 1.00 0.00 O
+HETATM 1150 H1 HOH B 376 8.407 11.922 10.826 1.00 0.00 H
+HETATM 1151 H2 HOH B 376 7.606 11.179 9.778 1.00 0.00 H
+HETATM 1152 O HOH B 377 12.788 21.433 7.721 1.00 0.00 O
+HETATM 1153 H1 HOH B 377 12.047 20.860 7.522 1.00 0.00 H
+HETATM 1154 H2 HOH B 377 12.674 22.183 7.137 1.00 0.00 H
+HETATM 1155 O HOH B 378 4.625 0.303 13.649 1.00 0.00 O
+HETATM 1156 H1 HOH B 378 4.544 0.526 12.722 1.00 0.00 H
+HETATM 1157 H2 HOH B 378 5.381 -0.283 13.690 1.00 0.00 H
+HETATM 1158 O HOH B 379 4.395 11.003 8.161 1.00 0.00 O
+HETATM 1159 H1 HOH B 379 4.653 11.570 8.888 1.00 0.00 H
+HETATM 1160 H2 HOH B 379 4.672 10.127 8.430 1.00 0.00 H
+HETATM 1161 O HOH B 380 7.444 12.072 23.796 1.00 0.00 O
+HETATM 1162 H1 HOH B 380 7.706 12.787 23.216 1.00 0.00 H
+HETATM 1163 H2 HOH B 380 6.612 12.359 24.171 1.00 0.00 H
+HETATM 1164 O HOH B 381 20.048 12.356 11.976 1.00 0.00 O
+HETATM 1165 H1 HOH B 381 20.452 13.218 12.084 1.00 0.00 H
+HETATM 1166 H2 HOH B 381 19.579 12.413 11.143 1.00 0.00 H
+HETATM 1167 O HOH B 382 3.477 8.857 17.112 1.00 0.00 O
+HETATM 1168 H1 HOH B 382 3.724 8.735 16.195 1.00 0.00 H
+HETATM 1169 H2 HOH B 382 3.452 9.807 17.229 1.00 0.00 H
+HETATM 1170 O HOH B 383 20.127 3.105 6.790 1.00 0.00 O
+HETATM 1171 H1 HOH B 383 19.876 3.635 6.033 1.00 0.00 H
+HETATM 1172 H2 HOH B 383 19.611 2.304 6.704 1.00 0.00 H
+HETATM 1173 O HOH B 384 6.899 13.890 3.576 1.00 0.00 O
+HETATM 1174 H1 HOH B 384 7.644 13.687 3.010 1.00 0.00 H
+HETATM 1175 H2 HOH B 384 6.161 13.432 3.174 1.00 0.00 H
+HETATM 1176 O HOH B 385 8.233 23.524 19.678 1.00 0.00 O
+HETATM 1177 H1 HOH B 385 8.399 22.913 20.396 1.00 0.00 H
+HETATM 1178 H2 HOH B 385 7.287 23.476 19.536 1.00 0.00 H
+HETATM 1179 O HOH B 386 21.785 7.208 12.532 1.00 0.00 O
+HETATM 1180 H1 HOH B 386 21.560 8.132 12.420 1.00 0.00 H
+HETATM 1181 H2 HOH B 386 21.743 6.843 11.648 1.00 0.00 H
+HETATM 1182 O HOH B 387 9.711 3.009 24.944 1.00 0.00 O
+HETATM 1183 H1 HOH B 387 9.880 3.424 25.790 1.00 0.00 H
+HETATM 1184 H2 HOH B 387 10.296 2.251 24.928 1.00 0.00 H
+HETATM 1185 O HOH B 388 8.891 21.755 21.551 1.00 0.00 O
+HETATM 1186 H1 HOH B 388 8.680 20.833 21.408 1.00 0.00 H
+HETATM 1187 H2 HOH B 388 9.781 21.746 21.904 1.00 0.00 H
+HETATM 1188 O HOH B 389 14.331 11.965 9.020 1.00 0.00 O
+HETATM 1189 H1 HOH B 389 13.604 12.403 9.464 1.00 0.00 H
+HETATM 1190 H2 HOH B 389 15.022 12.627 8.983 1.00 0.00 H
+HETATM 1191 O HOH B 390 12.413 8.918 25.018 1.00 0.00 O
+HETATM 1192 H1 HOH B 390 12.452 8.981 25.972 1.00 0.00 H
+HETATM 1193 H2 HOH B 390 11.504 8.684 24.829 1.00 0.00 H
+HETATM 1194 O HOH B 391 21.608 20.401 21.598 1.00 0.00 O
+HETATM 1195 H1 HOH B 391 22.467 20.438 21.177 1.00 0.00 H
+HETATM 1196 H2 HOH B 391 21.785 20.590 22.520 1.00 0.00 H
+HETATM 1197 O HOH B 392 20.317 3.480 11.870 1.00 0.00 O
+HETATM 1198 H1 HOH B 392 20.489 3.228 10.963 1.00 0.00 H
+HETATM 1199 H2 HOH B 392 21.185 3.563 12.265 1.00 0.00 H
+HETATM 1200 O HOH B 393 13.187 1.803 4.052 1.00 0.00 O
+HETATM 1201 H1 HOH B 393 13.599 1.551 3.226 1.00 0.00 H
+HETATM 1202 H2 HOH B 393 13.919 1.951 4.650 1.00 0.00 H
+HETATM 1203 O HOH B 394 3.084 20.616 1.111 1.00 0.00 O
+HETATM 1204 H1 HOH B 394 2.509 20.254 0.437 1.00 0.00 H
+HETATM 1205 H2 HOH B 394 3.926 20.732 0.671 1.00 0.00 H
+HETATM 1206 O HOH B 395 11.336 20.983 17.472 1.00 0.00 O
+HETATM 1207 H1 HOH B 395 11.213 20.128 17.061 1.00 0.00 H
+HETATM 1208 H2 HOH B 395 10.450 21.329 17.579 1.00 0.00 H
+HETATM 1209 O HOH B 396 5.502 23.527 19.093 1.00 0.00 O
+HETATM 1210 H1 HOH B 396 5.299 22.592 19.059 1.00 0.00 H
+HETATM 1211 H2 HOH B 396 4.734 23.954 18.715 1.00 0.00 H
+HETATM 1212 O HOH B 397 6.612 3.990 0.602 1.00 0.00 O
+HETATM 1213 H1 HOH B 397 6.810 3.783 1.515 1.00 0.00 H
+HETATM 1214 H2 HOH B 397 5.906 3.388 0.367 1.00 0.00 H
+HETATM 1215 O HOH B 398 10.807 18.511 15.897 1.00 0.00 O
+HETATM 1216 H1 HOH B 398 11.253 18.614 15.057 1.00 0.00 H
+HETATM 1217 H2 HOH B 398 10.405 17.643 15.850 1.00 0.00 H
+HETATM 1218 O HOH B 399 18.729 0.121 3.509 1.00 0.00 O
+HETATM 1219 H1 HOH B 399 18.716 0.841 2.879 1.00 0.00 H
+HETATM 1220 H2 HOH B 399 19.642 -0.167 3.526 1.00 0.00 H
+HETATM 1221 O HOH B 400 16.222 10.796 1.601 1.00 0.00 O
+HETATM 1222 H1 HOH B 400 16.767 11.506 1.262 1.00 0.00 H
+HETATM 1223 H2 HOH B 400 15.882 10.361 0.820 1.00 0.00 H
+HETATM 1224 O HOH B 401 20.602 23.271 7.101 1.00 0.00 O
+HETATM 1225 H1 HOH B 401 20.271 23.819 7.812 1.00 0.00 H
+HETATM 1226 H2 HOH B 401 19.853 23.159 6.516 1.00 0.00 H
+HETATM 1227 O HOH B 402 23.033 18.610 15.988 1.00 0.00 O
+HETATM 1228 H1 HOH B 402 22.488 17.921 16.369 1.00 0.00 H
+HETATM 1229 H2 HOH B 402 23.350 18.238 15.165 1.00 0.00 H
+HETATM 1230 O HOH B 403 19.700 16.093 9.101 1.00 0.00 O
+HETATM 1231 H1 HOH B 403 20.052 16.983 9.104 1.00 0.00 H
+HETATM 1232 H2 HOH B 403 20.109 15.670 9.856 1.00 0.00 H
+HETATM 1233 O HOH B 404 24.083 13.092 18.010 1.00 0.00 O
+HETATM 1234 H1 HOH B 404 23.456 12.413 18.258 1.00 0.00 H
+HETATM 1235 H2 HOH B 404 24.895 12.617 17.834 1.00 0.00 H
+HETATM 1236 O HOH B 405 9.411 23.268 16.956 1.00 0.00 O
+HETATM 1237 H1 HOH B 405 8.970 23.407 17.794 1.00 0.00 H
+HETATM 1238 H2 HOH B 405 10.203 23.803 17.010 1.00 0.00 H
+HETATM 1239 O HOH B 406 0.236 11.324 20.786 1.00 0.00 O
+HETATM 1240 H1 HOH B 406 -0.385 11.989 21.083 1.00 0.00 H
+HETATM 1241 H2 HOH B 406 0.325 11.482 19.846 1.00 0.00 H
+HETATM 1242 O HOH B 407 6.707 23.899 13.528 1.00 0.00 O
+HETATM 1243 H1 HOH B 407 6.445 23.339 12.797 1.00 0.00 H
+HETATM 1244 H2 HOH B 407 6.304 23.495 14.296 1.00 0.00 H
+HETATM 1245 O HOH B 408 5.962 6.759 0.824 1.00 0.00 O
+HETATM 1246 H1 HOH B 408 5.022 6.919 0.740 1.00 0.00 H
+HETATM 1247 H2 HOH B 408 6.083 5.864 0.508 1.00 0.00 H
+HETATM 1248 O HOH B 409 18.547 18.904 11.507 1.00 0.00 O
+HETATM 1249 H1 HOH B 409 17.646 19.197 11.638 1.00 0.00 H
+HETATM 1250 H2 HOH B 409 18.615 18.099 12.021 1.00 0.00 H
+HETATM 1251 O HOH B 410 24.007 3.507 3.245 1.00 0.00 O
+HETATM 1252 H1 HOH B 410 23.271 2.955 2.981 1.00 0.00 H
+HETATM 1253 H2 HOH B 410 24.471 3.695 2.430 1.00 0.00 H
+HETATM 1254 O HOH B 411 8.292 8.156 11.534 1.00 0.00 O
+HETATM 1255 H1 HOH B 411 8.547 7.542 12.223 1.00 0.00 H
+HETATM 1256 H2 HOH B 411 7.482 8.553 11.854 1.00 0.00 H
+HETATM 1257 O HOH B 412 4.465 1.102 10.681 1.00 0.00 O
+HETATM 1258 H1 HOH B 412 5.164 1.659 10.338 1.00 0.00 H
+HETATM 1259 H2 HOH B 412 4.231 0.532 9.949 1.00 0.00 H
+HETATM 1260 O HOH B 413 0.714 4.241 23.156 1.00 0.00 O
+HETATM 1261 H1 HOH B 413 1.077 5.060 23.493 1.00 0.00 H
+HETATM 1262 H2 HOH B 413 0.447 4.447 22.261 1.00 0.00 H
+HETATM 1263 O HOH B 414 16.717 2.146 15.710 1.00 0.00 O
+HETATM 1264 H1 HOH B 414 16.223 1.346 15.889 1.00 0.00 H
+HETATM 1265 H2 HOH B 414 17.437 1.863 15.146 1.00 0.00 H
+HETATM 1266 O HOH B 415 11.838 6.498 10.885 1.00 0.00 O
+HETATM 1267 H1 HOH B 415 12.592 6.892 11.324 1.00 0.00 H
+HETATM 1268 H2 HOH B 415 11.399 5.993 11.570 1.00 0.00 H
+HETATM 1269 O HOH B 416 21.352 22.836 13.224 1.00 0.00 O
+HETATM 1270 H1 HOH B 416 21.138 23.030 12.311 1.00 0.00 H
+HETATM 1271 H2 HOH B 416 21.489 23.694 13.625 1.00 0.00 H
+HETATM 1272 O HOH B 417 13.485 10.452 18.619 1.00 0.00 O
+HETATM 1273 H1 HOH B 417 14.266 10.976 18.801 1.00 0.00 H
+HETATM 1274 H2 HOH B 417 13.578 10.195 17.701 1.00 0.00 H
+HETATM 1275 O HOH B 418 7.594 5.134 23.415 1.00 0.00 O
+HETATM 1276 H1 HOH B 418 8.469 5.410 23.142 1.00 0.00 H
+HETATM 1277 H2 HOH B 418 7.721 4.765 24.289 1.00 0.00 H
+HETATM 1278 O HOH B 419 22.382 6.318 4.147 1.00 0.00 O
+HETATM 1279 H1 HOH B 419 22.886 6.077 3.370 1.00 0.00 H
+HETATM 1280 H2 HOH B 419 23.035 6.639 4.768 1.00 0.00 H
+HETATM 1281 O HOH B 420 16.321 1.784 23.706 1.00 0.00 O
+HETATM 1282 H1 HOH B 420 16.288 2.372 22.952 1.00 0.00 H
+HETATM 1283 H2 HOH B 420 16.755 2.294 24.390 1.00 0.00 H
+HETATM 1284 O HOH B 421 24.935 14.746 10.107 1.00 0.00 O
+HETATM 1285 H1 HOH B 421 25.309 14.176 10.779 1.00 0.00 H
+HETATM 1286 H2 HOH B 421 24.143 15.103 10.510 1.00 0.00 H
+HETATM 1287 O HOH B 422 4.076 23.852 0.329 1.00 0.00 O
+HETATM 1288 H1 HOH B 422 4.637 23.079 0.267 1.00 0.00 H
+HETATM 1289 H2 HOH B 422 4.138 24.121 1.246 1.00 0.00 H
+HETATM 1290 O HOH B 423 16.699 3.998 17.460 1.00 0.00 O
+HETATM 1291 H1 HOH B 423 17.606 4.273 17.595 1.00 0.00 H
+HETATM 1292 H2 HOH B 423 16.750 3.330 16.777 1.00 0.00 H
+HETATM 1293 O HOH B 424 19.301 9.918 2.112 1.00 0.00 O
+HETATM 1294 H1 HOH B 424 19.132 8.976 2.091 1.00 0.00 H
+HETATM 1295 H2 HOH B 424 19.753 10.099 1.288 1.00 0.00 H
+HETATM 1296 O HOH B 425 23.844 18.677 19.638 1.00 0.00 O
+HETATM 1297 H1 HOH B 425 23.843 19.612 19.843 1.00 0.00 H
+HETATM 1298 H2 HOH B 425 23.826 18.641 18.682 1.00 0.00 H
+HETATM 1299 O HOH B 426 8.237 10.314 0.532 1.00 0.00 O
+HETATM 1300 H1 HOH B 426 7.629 10.823 1.068 1.00 0.00 H
+HETATM 1301 H2 HOH B 426 8.311 10.811 -0.283 1.00 0.00 H
+HETATM 1302 O HOH B 427 23.085 10.771 1.943 1.00 0.00 O
+HETATM 1303 H1 HOH B 427 23.370 10.132 2.595 1.00 0.00 H
+HETATM 1304 H2 HOH B 427 23.840 11.348 1.825 1.00 0.00 H
+HETATM 1305 O HOH B 428 18.401 7.105 17.252 1.00 0.00 O
+HETATM 1306 H1 HOH B 428 18.095 7.025 16.349 1.00 0.00 H
+HETATM 1307 H2 HOH B 428 17.600 7.172 17.772 1.00 0.00 H
+HETATM 1308 O HOH B 429 13.409 8.905 2.743 1.00 0.00 O
+HETATM 1309 H1 HOH B 429 13.819 9.659 3.166 1.00 0.00 H
+HETATM 1310 H2 HOH B 429 12.507 9.181 2.582 1.00 0.00 H
+HETATM 1311 O HOH B 430 11.206 12.131 21.247 1.00 0.00 O
+HETATM 1312 H1 HOH B 430 10.663 12.727 20.731 1.00 0.00 H
+HETATM 1313 H2 HOH B 430 11.039 11.267 20.871 1.00 0.00 H
+HETATM 1314 O HOH B 431 1.626 0.565 0.748 1.00 0.00 O
+HETATM 1315 H1 HOH B 431 1.090 0.994 0.082 1.00 0.00 H
+HETATM 1316 H2 HOH B 431 2.167 -0.055 0.258 1.00 0.00 H
+HETATM 1317 O HOH B 432 23.942 6.287 1.542 1.00 0.00 O
+HETATM 1318 H1 HOH B 432 24.648 6.668 2.064 1.00 0.00 H
+HETATM 1319 H2 HOH B 432 24.285 5.442 1.253 1.00 0.00 H
+HETATM 1320 O HOH B 433 0.373 13.420 12.302 1.00 0.00 O
+HETATM 1321 H1 HOH B 433 1.102 13.025 12.780 1.00 0.00 H
+HETATM 1322 H2 HOH B 433 -0.248 12.703 12.175 1.00 0.00 H
+HETATM 1323 O HOH B 434 13.163 4.030 17.846 1.00 0.00 O
+HETATM 1324 H1 HOH B 434 12.208 4.036 17.779 1.00 0.00 H
+HETATM 1325 H2 HOH B 434 13.396 3.101 17.868 1.00 0.00 H
+HETATM 1326 O HOH B 435 14.244 17.820 9.203 1.00 0.00 O
+HETATM 1327 H1 HOH B 435 14.158 17.138 8.537 1.00 0.00 H
+HETATM 1328 H2 HOH B 435 13.345 18.006 9.474 1.00 0.00 H
+HETATM 1329 O HOH B 436 1.936 19.656 9.540 1.00 0.00 O
+HETATM 1330 H1 HOH B 436 2.815 19.280 9.574 1.00 0.00 H
+HETATM 1331 H2 HOH B 436 1.383 19.015 9.988 1.00 0.00 H
+HETATM 1332 O HOH B 437 13.613 11.456 3.658 1.00 0.00 O
+HETATM 1333 H1 HOH B 437 14.086 12.008 3.035 1.00 0.00 H
+HETATM 1334 H2 HOH B 437 13.723 11.897 4.501 1.00 0.00 H
+HETATM 1335 O HOH B 438 20.544 13.475 5.512 1.00 0.00 O
+HETATM 1336 H1 HOH B 438 20.775 13.192 4.627 1.00 0.00 H
+HETATM 1337 H2 HOH B 438 19.694 13.902 5.413 1.00 0.00 H
+HETATM 1338 O HOH B 439 13.342 16.178 4.833 1.00 0.00 O
+HETATM 1339 H1 HOH B 439 13.945 15.683 5.387 1.00 0.00 H
+HETATM 1340 H2 HOH B 439 13.882 16.487 4.106 1.00 0.00 H
+HETATM 1341 O HOH B 440 21.198 24.089 10.774 1.00 0.00 O
+HETATM 1342 H1 HOH B 440 20.744 24.885 10.497 1.00 0.00 H
+HETATM 1343 H2 HOH B 440 22.103 24.217 10.490 1.00 0.00 H
+HETATM 1344 O HOH B 441 6.535 7.918 22.591 1.00 0.00 O
+HETATM 1345 H1 HOH B 441 6.720 7.132 23.105 1.00 0.00 H
+HETATM 1346 H2 HOH B 441 6.008 7.605 21.855 1.00 0.00 H
+HETATM 1347 O HOH B 442 10.642 24.505 7.771 1.00 0.00 O
+HETATM 1348 H1 HOH B 442 11.389 24.485 8.369 1.00 0.00 H
+HETATM 1349 H2 HOH B 442 9.985 23.948 8.189 1.00 0.00 H
+HETATM 1350 O HOH B 443 15.842 7.421 18.667 1.00 0.00 O
+HETATM 1351 H1 HOH B 443 15.293 7.698 19.400 1.00 0.00 H
+HETATM 1352 H2 HOH B 443 15.820 6.465 18.698 1.00 0.00 H
+HETATM 1353 O HOH B 444 7.211 1.034 7.485 1.00 0.00 O
+HETATM 1354 H1 HOH B 444 8.069 1.021 7.910 1.00 0.00 H
+HETATM 1355 H2 HOH B 444 7.134 0.173 7.075 1.00 0.00 H
+HETATM 1356 O HOH B 445 13.832 21.136 24.368 1.00 0.00 O
+HETATM 1357 H1 HOH B 445 13.573 21.459 23.505 1.00 0.00 H
+HETATM 1358 H2 HOH B 445 13.904 21.924 24.907 1.00 0.00 H
+HETATM 1359 O HOH B 446 0.106 15.921 13.267 1.00 0.00 O
+HETATM 1360 H1 HOH B 446 0.056 14.977 13.119 1.00 0.00 H
+HETATM 1361 H2 HOH B 446 0.786 16.025 13.932 1.00 0.00 H
+HETATM 1362 O HOH B 447 19.866 8.356 5.501 1.00 0.00 O
+HETATM 1363 H1 HOH B 447 20.176 9.028 6.108 1.00 0.00 H
+HETATM 1364 H2 HOH B 447 20.065 8.707 4.633 1.00 0.00 H
+HETATM 1365 O HOH B 448 4.767 22.418 15.542 1.00 0.00 O
+HETATM 1366 H1 HOH B 448 5.421 22.042 16.132 1.00 0.00 H
+HETATM 1367 H2 HOH B 448 4.085 22.754 16.123 1.00 0.00 H
+HETATM 1368 O HOH B 449 7.792 19.257 22.629 1.00 0.00 O
+HETATM 1369 H1 HOH B 449 7.992 19.536 23.522 1.00 0.00 H
+HETATM 1370 H2 HOH B 449 8.435 18.574 22.441 1.00 0.00 H
+HETATM 1371 O HOH B 450 8.503 5.548 8.923 1.00 0.00 O
+HETATM 1372 H1 HOH B 450 7.732 6.095 9.071 1.00 0.00 H
+HETATM 1373 H2 HOH B 450 8.182 4.651 9.017 1.00 0.00 H
+HETATM 1374 O HOH B 451 10.029 15.499 19.011 1.00 0.00 O
+HETATM 1375 H1 HOH B 451 10.507 15.598 19.835 1.00 0.00 H
+HETATM 1376 H2 HOH B 451 9.108 15.597 19.255 1.00 0.00 H
+HETATM 1377 O HOH B 452 8.854 5.250 4.390 1.00 0.00 O
+HETATM 1378 H1 HOH B 452 8.978 4.304 4.458 1.00 0.00 H
+HETATM 1379 H2 HOH B 452 9.335 5.500 3.601 1.00 0.00 H
+HETATM 1380 O HOH B 453 9.881 1.608 8.045 1.00 0.00 O
+HETATM 1381 H1 HOH B 453 10.646 2.038 8.428 1.00 0.00 H
+HETATM 1382 H2 HOH B 453 10.231 0.818 7.634 1.00 0.00 H
+HETATM 1383 O HOH B 454 2.595 12.098 13.501 1.00 0.00 O
+HETATM 1384 H1 HOH B 454 3.365 12.358 12.994 1.00 0.00 H
+HETATM 1385 H2 HOH B 454 2.332 11.259 13.124 1.00 0.00 H
+HETATM 1386 O HOH B 455 20.356 19.215 24.527 1.00 0.00 O
+HETATM 1387 H1 HOH B 455 20.629 19.897 23.914 1.00 0.00 H
+HETATM 1388 H2 HOH B 455 19.745 18.673 24.028 1.00 0.00 H
+HETATM 1389 O HOH B 456 17.177 1.279 9.991 1.00 0.00 O
+HETATM 1390 H1 HOH B 456 16.307 1.201 9.597 1.00 0.00 H
+HETATM 1391 H2 HOH B 456 17.204 2.171 10.337 1.00 0.00 H
+HETATM 1392 O HOH B 457 4.896 15.677 9.317 1.00 0.00 O
+HETATM 1393 H1 HOH B 457 4.633 15.001 8.692 1.00 0.00 H
+HETATM 1394 H2 HOH B 457 5.840 15.555 9.418 1.00 0.00 H
+HETATM 1395 O HOH B 458 21.982 4.418 18.870 1.00 0.00 O
+HETATM 1396 H1 HOH B 458 21.210 3.891 18.663 1.00 0.00 H
+HETATM 1397 H2 HOH B 458 21.654 5.317 18.914 1.00 0.00 H
+HETATM 1398 O HOH B 459 9.613 8.706 9.238 1.00 0.00 O
+HETATM 1399 H1 HOH B 459 10.438 8.226 9.313 1.00 0.00 H
+HETATM 1400 H2 HOH B 459 9.129 8.478 10.032 1.00 0.00 H
+HETATM 1401 O HOH B 460 23.467 7.718 24.833 1.00 0.00 O
+HETATM 1402 H1 HOH B 460 23.619 7.187 25.615 1.00 0.00 H
+HETATM 1403 H2 HOH B 460 24.185 8.350 24.828 1.00 0.00 H
+HETATM 1404 O HOH B 461 22.931 17.130 13.602 1.00 0.00 O
+HETATM 1405 H1 HOH B 461 22.201 16.514 13.667 1.00 0.00 H
+HETATM 1406 H2 HOH B 461 23.711 16.597 13.755 1.00 0.00 H
+HETATM 1407 O HOH B 462 7.787 14.618 22.989 1.00 0.00 O
+HETATM 1408 H1 HOH B 462 6.907 14.898 22.739 1.00 0.00 H
+HETATM 1409 H2 HOH B 462 8.149 15.363 23.469 1.00 0.00 H
+HETATM 1410 O HOH B 463 25.346 12.638 6.779 1.00 0.00 O
+HETATM 1411 H1 HOH B 463 25.435 12.431 5.848 1.00 0.00 H
+HETATM 1412 H2 HOH B 463 26.018 12.108 7.208 1.00 0.00 H
+HETATM 1413 O HOH B 464 11.506 14.468 24.260 1.00 0.00 O
+HETATM 1414 H1 HOH B 464 11.777 13.553 24.191 1.00 0.00 H
+HETATM 1415 H2 HOH B 464 10.560 14.450 24.112 1.00 0.00 H
+HETATM 1416 O HOH B 465 7.050 13.923 9.708 1.00 0.00 O
+HETATM 1417 H1 HOH B 465 7.974 13.940 9.959 1.00 0.00 H
+HETATM 1418 H2 HOH B 465 6.704 13.132 10.121 1.00 0.00 H
+HETATM 1419 O HOH B 466 9.904 15.709 12.356 1.00 0.00 O
+HETATM 1420 H1 HOH B 466 10.049 15.756 11.411 1.00 0.00 H
+HETATM 1421 H2 HOH B 466 10.773 15.553 12.725 1.00 0.00 H
+HETATM 1422 O HOH B 467 4.922 9.489 25.373 1.00 0.00 O
+HETATM 1423 H1 HOH B 467 5.730 8.984 25.472 1.00 0.00 H
+HETATM 1424 H2 HOH B 467 5.208 10.402 25.373 1.00 0.00 H
+HETATM 1425 O HOH B 468 2.043 20.716 21.991 1.00 0.00 O
+HETATM 1426 H1 HOH B 468 2.873 21.114 22.252 1.00 0.00 H
+HETATM 1427 H2 HOH B 468 1.882 21.051 21.109 1.00 0.00 H
+HETATM 1428 O HOH B 469 16.006 15.093 19.544 1.00 0.00 O
+HETATM 1429 H1 HOH B 469 16.247 14.775 20.415 1.00 0.00 H
+HETATM 1430 H2 HOH B 469 15.057 15.210 19.586 1.00 0.00 H
+HETATM 1431 O HOH B 470 17.704 10.919 6.106 1.00 0.00 O
+HETATM 1432 H1 HOH B 470 17.532 10.480 5.273 1.00 0.00 H
+HETATM 1433 H2 HOH B 470 17.157 11.704 6.082 1.00 0.00 H
+HETATM 1434 O HOH B 471 10.163 12.961 10.504 1.00 0.00 O
+HETATM 1435 H1 HOH B 471 10.450 12.399 11.224 1.00 0.00 H
+HETATM 1436 H2 HOH B 471 10.474 12.517 9.715 1.00 0.00 H
+HETATM 1437 O HOH B 472 13.244 0.957 7.508 1.00 0.00 O
+HETATM 1438 H1 HOH B 472 13.236 1.750 6.972 1.00 0.00 H
+HETATM 1439 H2 HOH B 472 13.703 1.213 8.307 1.00 0.00 H
+HETATM 1440 O HOH B 473 15.595 6.334 5.994 1.00 0.00 O
+HETATM 1441 H1 HOH B 473 15.469 6.834 5.187 1.00 0.00 H
+HETATM 1442 H2 HOH B 473 16.538 6.370 6.155 1.00 0.00 H
+HETATM 1443 O HOH B 474 0.646 11.400 17.606 1.00 0.00 O
+HETATM 1444 H1 HOH B 474 1.584 11.516 17.758 1.00 0.00 H
+HETATM 1445 H2 HOH B 474 0.591 10.670 16.990 1.00 0.00 H
+HETATM 1446 O HOH B 475 3.162 23.465 17.187 1.00 0.00 O
+HETATM 1447 H1 HOH B 475 2.629 23.119 17.903 1.00 0.00 H
+HETATM 1448 H2 HOH B 475 2.527 23.728 16.521 1.00 0.00 H
+HETATM 1449 O HOH B 476 10.541 19.102 4.381 1.00 0.00 O
+HETATM 1450 H1 HOH B 476 10.135 18.871 5.216 1.00 0.00 H
+HETATM 1451 H2 HOH B 476 10.181 18.472 3.757 1.00 0.00 H
+HETATM 1452 O HOH B 477 24.350 6.797 6.370 1.00 0.00 O
+HETATM 1453 H1 HOH B 477 23.677 7.431 6.620 1.00 0.00 H
+HETATM 1454 H2 HOH B 477 24.698 6.476 7.202 1.00 0.00 H
+HETATM 1455 O HOH B 478 24.680 20.901 21.454 1.00 0.00 O
+HETATM 1456 H1 HOH B 478 24.671 21.853 21.362 1.00 0.00 H
+HETATM 1457 H2 HOH B 478 25.536 20.704 21.835 1.00 0.00 H
+HETATM 1458 O HOH B 479 20.196 22.527 20.200 1.00 0.00 O
+HETATM 1459 H1 HOH B 479 20.099 21.904 19.479 1.00 0.00 H
+HETATM 1460 H2 HOH B 479 20.539 22.004 20.925 1.00 0.00 H
+HETATM 1461 O HOH B 480 12.303 11.509 23.813 1.00 0.00 O
+HETATM 1462 H1 HOH B 480 11.890 11.351 22.964 1.00 0.00 H
+HETATM 1463 H2 HOH B 480 12.207 10.682 24.284 1.00 0.00 H
+HETATM 1464 O HOH B 481 17.416 17.661 2.882 1.00 0.00 O
+HETATM 1465 H1 HOH B 481 18.207 17.529 3.406 1.00 0.00 H
+HETATM 1466 H2 HOH B 481 17.646 17.333 2.013 1.00 0.00 H
+HETATM 1467 O HOH B 482 23.360 14.469 3.473 1.00 0.00 O
+HETATM 1468 H1 HOH B 482 24.087 13.960 3.832 1.00 0.00 H
+HETATM 1469 H2 HOH B 482 23.472 15.344 3.844 1.00 0.00 H
+HETATM 1470 O HOH B 483 20.422 10.835 6.503 1.00 0.00 O
+HETATM 1471 H1 HOH B 483 19.465 10.823 6.486 1.00 0.00 H
+HETATM 1472 H2 HOH B 483 20.661 11.628 6.022 1.00 0.00 H
+HETATM 1473 O HOH B 484 10.574 6.667 17.919 1.00 0.00 O
+HETATM 1474 H1 HOH B 484 10.211 5.816 17.674 1.00 0.00 H
+HETATM 1475 H2 HOH B 484 10.311 6.786 18.832 1.00 0.00 H
+HETATM 1476 O HOH B 485 24.127 13.118 14.799 1.00 0.00 O
+HETATM 1477 H1 HOH B 485 24.538 12.255 14.745 1.00 0.00 H
+HETATM 1478 H2 HOH B 485 24.318 13.421 15.686 1.00 0.00 H
+HETATM 1479 O HOH B 486 9.073 13.173 1.893 1.00 0.00 O
+HETATM 1480 H1 HOH B 486 9.224 13.283 0.954 1.00 0.00 H
+HETATM 1481 H2 HOH B 486 9.882 13.479 2.303 1.00 0.00 H
+HETATM 1482 O HOH B 487 19.500 7.081 8.544 1.00 0.00 O
+HETATM 1483 H1 HOH B 487 20.047 7.061 9.330 1.00 0.00 H
+HETATM 1484 H2 HOH B 487 20.122 7.132 7.819 1.00 0.00 H
+HETATM 1485 O HOH B 488 23.189 9.121 6.797 1.00 0.00 O
+HETATM 1486 H1 HOH B 488 23.667 9.517 7.526 1.00 0.00 H
+HETATM 1487 H2 HOH B 488 22.340 9.562 6.799 1.00 0.00 H
+HETATM 1488 O HOH B 489 1.577 17.407 0.874 1.00 0.00 O
+HETATM 1489 H1 HOH B 489 1.586 18.207 0.348 1.00 0.00 H
+HETATM 1490 H2 HOH B 489 0.922 17.573 1.552 1.00 0.00 H
+HETATM 1491 O HOH B 490 15.732 20.039 11.477 1.00 0.00 O
+HETATM 1492 H1 HOH B 490 15.537 20.457 10.638 1.00 0.00 H
+HETATM 1493 H2 HOH B 490 15.603 20.731 12.126 1.00 0.00 H
+HETATM 1494 O HOH B 491 16.945 17.705 16.908 1.00 0.00 O
+HETATM 1495 H1 HOH B 491 16.592 18.288 17.581 1.00 0.00 H
+HETATM 1496 H2 HOH B 491 17.390 18.290 16.294 1.00 0.00 H
+HETATM 1497 O HOH B 492 0.981 17.317 20.474 1.00 0.00 O
+HETATM 1498 H1 HOH B 492 1.505 18.055 20.161 1.00 0.00 H
+HETATM 1499 H2 HOH B 492 0.098 17.494 20.148 1.00 0.00 H
+HETATM 1500 O HOH B 493 16.763 13.495 5.695 1.00 0.00 O
+HETATM 1501 H1 HOH B 493 15.971 13.723 5.207 1.00 0.00 H
+HETATM 1502 H2 HOH B 493 17.133 14.338 5.958 1.00 0.00 H
+HETATM 1503 O HOH B 494 21.975 13.631 7.763 1.00 0.00 O
+HETATM 1504 H1 HOH B 494 22.598 14.283 7.442 1.00 0.00 H
+HETATM 1505 H2 HOH B 494 21.363 13.506 7.037 1.00 0.00 H
+HETATM 1506 O HOH B 495 9.481 16.311 15.288 1.00 0.00 O
+HETATM 1507 H1 HOH B 495 8.880 16.267 14.544 1.00 0.00 H
+HETATM 1508 H2 HOH B 495 9.495 15.421 15.638 1.00 0.00 H
+HETATM 1509 O HOH B 496 21.448 16.716 17.473 1.00 0.00 O
+HETATM 1510 H1 HOH B 496 21.665 17.070 18.336 1.00 0.00 H
+HETATM 1511 H2 HOH B 496 20.506 16.550 17.512 1.00 0.00 H
+HETATM 1512 O HOH B 497 13.060 21.002 10.312 1.00 0.00 O
+HETATM 1513 H1 HOH B 497 12.714 20.111 10.361 1.00 0.00 H
+HETATM 1514 H2 HOH B 497 12.952 21.251 9.394 1.00 0.00 H
+HETATM 1515 O HOH B 498 15.222 2.140 18.629 1.00 0.00 O
+HETATM 1516 H1 HOH B 498 15.932 1.498 18.598 1.00 0.00 H
+HETATM 1517 H2 HOH B 498 15.593 2.927 18.231 1.00 0.00 H
+HETATM 1518 O HOH B 499 9.822 17.127 23.695 1.00 0.00 O
+HETATM 1519 H1 HOH B 499 9.442 16.601 24.398 1.00 0.00 H
+HETATM 1520 H2 HOH B 499 10.651 17.445 24.054 1.00 0.00 H
+HETATM 1521 O HOH B 500 17.776 14.104 21.695 1.00 0.00 O
+HETATM 1522 H1 HOH B 500 18.409 14.766 21.417 1.00 0.00 H
+HETATM 1523 H2 HOH B 500 18.286 13.495 22.230 1.00 0.00 H
+HETATM 1524 O HOH B 501 7.645 20.302 2.592 1.00 0.00 O
+HETATM 1525 H1 HOH B 501 7.134 19.841 3.257 1.00 0.00 H
+HETATM 1526 H2 HOH B 501 8.267 20.832 3.090 1.00 0.00 H
+HETATM 1527 O HOH B 502 6.570 23.856 6.755 1.00 0.00 O
+HETATM 1528 H1 HOH B 502 5.762 24.078 6.293 1.00 0.00 H
+HETATM 1529 H2 HOH B 502 6.700 22.925 6.576 1.00 0.00 H
+HETATM 1530 O HOH B 503 9.320 4.905 11.572 1.00 0.00 O
+HETATM 1531 H1 HOH B 503 9.716 4.033 11.573 1.00 0.00 H
+HETATM 1532 H2 HOH B 503 9.075 5.056 10.659 1.00 0.00 H
+HETATM 1533 O HOH B 504 11.478 0.930 21.592 1.00 0.00 O
+HETATM 1534 H1 HOH B 504 10.544 0.729 21.649 1.00 0.00 H
+HETATM 1535 H2 HOH B 504 11.733 1.144 22.489 1.00 0.00 H
+HETATM 1536 O HOH B 505 5.018 4.685 23.736 1.00 0.00 O
+HETATM 1537 H1 HOH B 505 4.911 4.349 22.846 1.00 0.00 H
+HETATM 1538 H2 HOH B 505 5.886 5.087 23.738 1.00 0.00 H
+HETATM 1539 O HOH B 506 23.237 6.645 21.701 1.00 0.00 O
+HETATM 1540 H1 HOH B 506 23.299 7.161 20.897 1.00 0.00 H
+HETATM 1541 H2 HOH B 506 23.133 7.295 22.396 1.00 0.00 H
+HETATM 1542 O HOH B 507 22.360 19.710 4.153 1.00 0.00 O
+HETATM 1543 H1 HOH B 507 21.979 19.550 3.289 1.00 0.00 H
+HETATM 1544 H2 HOH B 507 22.580 20.641 4.149 1.00 0.00 H
+HETATM 1545 O HOH B 508 2.198 18.598 13.322 1.00 0.00 O
+HETATM 1546 H1 HOH B 508 2.244 17.858 13.927 1.00 0.00 H
+HETATM 1547 H2 HOH B 508 1.898 18.215 12.497 1.00 0.00 H
+HETATM 1548 O HOH B 509 17.398 0.516 18.485 1.00 0.00 O
+HETATM 1549 H1 HOH B 509 18.102 0.409 17.845 1.00 0.00 H
+HETATM 1550 H2 HOH B 509 17.698 0.033 19.255 1.00 0.00 H
+HETATM 1551 O HOH B 510 2.713 10.903 21.770 1.00 0.00 O
+HETATM 1552 H1 HOH B 510 1.792 10.831 21.520 1.00 0.00 H
+HETATM 1553 H2 HOH B 510 2.939 11.816 21.595 1.00 0.00 H
+HETATM 1554 O HOH B 511 12.603 0.810 12.553 1.00 0.00 O
+HETATM 1555 H1 HOH B 511 12.636 0.135 13.232 1.00 0.00 H
+HETATM 1556 H2 HOH B 511 13.440 1.267 12.628 1.00 0.00 H
+HETATM 1557 O HOH B 512 12.249 24.183 10.435 1.00 0.00 O
+HETATM 1558 H1 HOH B 512 12.006 24.865 11.061 1.00 0.00 H
+HETATM 1559 H2 HOH B 512 12.160 23.365 10.924 1.00 0.00 H
+HETATM 1560 O HOH B 513 0.101 25.053 12.848 1.00 0.00 O
+HETATM 1561 H1 HOH B 513 -0.591 24.917 12.201 1.00 0.00 H
+HETATM 1562 H2 HOH B 513 0.722 25.639 12.415 1.00 0.00 H
+HETATM 1563 O HOH B 514 8.907 18.569 6.562 1.00 0.00 O
+HETATM 1564 H1 HOH B 514 9.003 18.900 7.455 1.00 0.00 H
+HETATM 1565 H2 HOH B 514 8.348 17.797 6.651 1.00 0.00 H
+HETATM 1566 O HOH B 515 4.008 13.391 21.100 1.00 0.00 O
+HETATM 1567 H1 HOH B 515 4.671 13.236 20.427 1.00 0.00 H
+HETATM 1568 H2 HOH B 515 3.315 13.872 20.647 1.00 0.00 H
+HETATM 1569 O HOH B 516 0.223 6.689 3.576 1.00 0.00 O
+HETATM 1570 H1 HOH B 516 1.000 7.125 3.228 1.00 0.00 H
+HETATM 1571 H2 HOH B 516 0.545 6.181 4.321 1.00 0.00 H
+HETATM 1572 O HOH B 517 15.196 5.000 19.603 1.00 0.00 O
+HETATM 1573 H1 HOH B 517 14.868 4.516 18.845 1.00 0.00 H
+HETATM 1574 H2 HOH B 517 15.318 4.333 20.278 1.00 0.00 H
+HETATM 1575 O HOH B 518 9.579 7.815 22.752 1.00 0.00 O
+HETATM 1576 H1 HOH B 518 8.725 8.174 22.990 1.00 0.00 H
+HETATM 1577 H2 HOH B 518 9.798 7.220 23.469 1.00 0.00 H
+HETATM 1578 O HOH B 519 20.312 12.058 18.917 1.00 0.00 O
+HETATM 1579 H1 HOH B 519 19.935 11.416 18.315 1.00 0.00 H
+HETATM 1580 H2 HOH B 519 20.532 11.552 19.699 1.00 0.00 H
+HETATM 1581 O HOH B 520 8.346 12.182 5.516 1.00 0.00 O
+HETATM 1582 H1 HOH B 520 8.202 12.971 4.994 1.00 0.00 H
+HETATM 1583 H2 HOH B 520 8.306 11.465 4.884 1.00 0.00 H
+HETATM 1584 O HOH B 521 8.590 0.766 18.883 1.00 0.00 O
+HETATM 1585 H1 HOH B 521 7.790 1.190 18.573 1.00 0.00 H
+HETATM 1586 H2 HOH B 521 8.306 -0.105 19.163 1.00 0.00 H
+HETATM 1587 O HOH B 522 15.578 9.855 16.637 1.00 0.00 O
+HETATM 1588 H1 HOH B 522 16.221 10.489 16.955 1.00 0.00 H
+HETATM 1589 H2 HOH B 522 15.814 9.036 17.072 1.00 0.00 H
+HETATM 1590 O HOH B 523 4.441 12.697 3.291 1.00 0.00 O
+HETATM 1591 H1 HOH B 523 4.302 12.379 4.183 1.00 0.00 H
+HETATM 1592 H2 HOH B 523 3.916 13.496 3.236 1.00 0.00 H
+HETATM 1593 O HOH B 524 0.903 2.603 6.471 1.00 0.00 O
+HETATM 1594 H1 HOH B 524 0.889 2.929 7.370 1.00 0.00 H
+HETATM 1595 H2 HOH B 524 1.306 1.737 6.536 1.00 0.00 H
+HETATM 1596 O HOH B 525 7.285 10.777 8.108 1.00 0.00 O
+HETATM 1597 H1 HOH B 525 7.788 10.007 7.841 1.00 0.00 H
+HETATM 1598 H2 HOH B 525 6.951 11.141 7.288 1.00 0.00 H
+HETATM 1599 O HOH B 526 25.371 7.668 17.649 1.00 0.00 O
+HETATM 1600 H1 HOH B 526 24.992 8.040 18.445 1.00 0.00 H
+HETATM 1601 H2 HOH B 526 25.247 8.346 16.985 1.00 0.00 H
+HETATM 1602 O HOH B 527 4.222 18.199 9.834 1.00 0.00 O
+HETATM 1603 H1 HOH B 527 4.964 18.278 10.434 1.00 0.00 H
+HETATM 1604 H2 HOH B 527 4.231 17.281 9.562 1.00 0.00 H
+HETATM 1605 O HOH B 528 2.219 8.645 2.723 1.00 0.00 O
+HETATM 1606 H1 HOH B 528 2.014 9.473 3.158 1.00 0.00 H
+HETATM 1607 H2 HOH B 528 3.163 8.538 2.846 1.00 0.00 H
+HETATM 1608 O HOH B 529 19.905 14.593 23.541 1.00 0.00 O
+HETATM 1609 H1 HOH B 529 20.142 13.675 23.673 1.00 0.00 H
+HETATM 1610 H2 HOH B 529 20.490 14.894 22.846 1.00 0.00 H
+HETATM 1611 O HOH B 530 13.721 19.685 1.606 1.00 0.00 O
+HETATM 1612 H1 HOH B 530 13.935 20.251 0.864 1.00 0.00 H
+HETATM 1613 H2 HOH B 530 14.302 19.979 2.307 1.00 0.00 H
+HETATM 1614 O HOH B 531 5.922 8.071 6.033 1.00 0.00 O
+HETATM 1615 H1 HOH B 531 6.725 8.592 6.061 1.00 0.00 H
+HETATM 1616 H2 HOH B 531 5.988 7.571 5.219 1.00 0.00 H
+HETATM 1617 O HOH B 532 21.922 14.832 21.777 1.00 0.00 O
+HETATM 1618 H1 HOH B 532 22.366 14.010 21.985 1.00 0.00 H
+HETATM 1619 H2 HOH B 532 22.615 15.492 21.802 1.00 0.00 H
+HETATM 1620 O HOH B 533 0.500 9.947 14.698 1.00 0.00 O
+HETATM 1621 H1 HOH B 533 0.163 9.816 13.812 1.00 0.00 H
+HETATM 1622 H2 HOH B 533 1.040 9.175 14.865 1.00 0.00 H
+HETATM 1623 O HOH B 534 23.704 3.851 5.877 1.00 0.00 O
+HETATM 1624 H1 HOH B 534 23.472 4.022 4.964 1.00 0.00 H
+HETATM 1625 H2 HOH B 534 24.597 4.184 5.963 1.00 0.00 H
+HETATM 1626 O HOH B 535 21.657 0.021 3.728 1.00 0.00 O
+HETATM 1627 H1 HOH B 535 21.806 0.741 3.116 1.00 0.00 H
+HETATM 1628 H2 HOH B 535 22.360 0.104 4.373 1.00 0.00 H
+HETATM 1629 O HOH B 536 11.574 7.335 4.233 1.00 0.00 O
+HETATM 1630 H1 HOH B 536 12.300 7.863 3.900 1.00 0.00 H
+HETATM 1631 H2 HOH B 536 10.978 7.969 4.629 1.00 0.00 H
+HETATM 1632 O HOH B 537 23.546 9.059 4.197 1.00 0.00 O
+HETATM 1633 H1 HOH B 537 23.330 8.847 5.106 1.00 0.00 H
+HETATM 1634 H2 HOH B 537 23.970 8.269 3.861 1.00 0.00 H
+HETATM 1635 O HOH B 538 1.003 17.303 11.137 1.00 0.00 O
+HETATM 1636 H1 HOH B 538 0.580 16.869 11.878 1.00 0.00 H
+HETATM 1637 H2 HOH B 538 0.557 16.950 10.366 1.00 0.00 H
+HETATM 1638 O HOH B 539 15.774 21.451 9.141 1.00 0.00 O
+HETATM 1639 H1 HOH B 539 15.566 20.854 8.422 1.00 0.00 H
+HETATM 1640 H2 HOH B 539 15.307 22.258 8.925 1.00 0.00 H
+HETATM 1641 O HOH B 540 6.871 18.941 14.079 1.00 0.00 O
+HETATM 1642 H1 HOH B 540 6.062 19.446 14.155 1.00 0.00 H
+HETATM 1643 H2 HOH B 540 6.926 18.450 14.899 1.00 0.00 H
+HETATM 1644 O HOH B 541 14.152 15.289 0.434 1.00 0.00 O
+HETATM 1645 H1 HOH B 541 14.274 15.535 -0.484 1.00 0.00 H
+HETATM 1646 H2 HOH B 541 14.397 16.072 0.926 1.00 0.00 H
+HETATM 1647 O HOH B 542 6.274 1.716 17.847 1.00 0.00 O
+HETATM 1648 H1 HOH B 542 5.606 1.313 17.292 1.00 0.00 H
+HETATM 1649 H2 HOH B 542 6.152 2.658 17.723 1.00 0.00 H
+HETATM 1650 O HOH B 543 20.327 15.646 12.249 1.00 0.00 O
+HETATM 1651 H1 HOH B 543 20.875 15.092 11.693 1.00 0.00 H
+HETATM 1652 H2 HOH B 543 20.635 15.472 13.139 1.00 0.00 H
+TER 1653 HOH B 543
+CONECT 1 2
+CONECT 2 5 1 3 4
+CONECT 3 2
+CONECT 4 2
+CONECT 5 2 6 7
+CONECT 6 5
+CONECT 7 5
+CONECT 15 17
+CONECT 17 15 19 18
+CONECT 18 17
+CONECT 19 20 21 22 17
+CONECT 20 19
+CONECT 21 19
+CONECT 22 19
+END
diff --git a/wizard_and_compile/integrator.xml b/wizard_and_compile/integrator.xml
new file mode 100644
index 0000000..337b2e8
--- /dev/null
+++ b/wizard_and_compile/integrator.xml
@@ -0,0 +1,33 @@
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diff --git a/wizard_and_compile/system.xml b/wizard_and_compile/system.xml
new file mode 100644
index 0000000..2f51100
--- /dev/null
+++ b/wizard_and_compile/system.xml
@@ -0,0 +1,6783 @@
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diff --git a/wizard_and_compile/tps_setup.yaml b/wizard_and_compile/tps_setup.yaml
new file mode 100644
index 0000000..4fcea35
--- /dev/null
+++ b/wizard_and_compile/tps_setup.yaml
@@ -0,0 +1,81 @@
+engines:
+ - type: openmm
+ name: ad_engine
+ system: system.xml
+ integrator: integrator.xml
+ topology: ad.pdb
+ n_steps_per_frame: 10
+ n_frames_max: 10000
+
+cvs:
+ - name: phi
+ type: mdtraj
+ topology: ad.pdb
+ func: compute_dihedrals
+ period_min: -np.pi
+ period_max: np.pi
+ kwargs:
+ atom_indices: [[4, 6, 8, 14]]
+
+ # YOUR TURN: create a CV for psi
+ - name: psi
+ type: mdtraj
+ topology: ad.pdb
+ func: compute_dihedrals
+ period_min: -np.pi
+ period_max: np.pi
+ kwargs:
+ atom_indices: [[6, 8, 14, 16]]
+
+states:
+ - name: C_7eq
+ type: intersection
+ subvolumes:
+ - type: cv-volume
+ cv: psi
+ lambda_min: 100 * np.pi / 180
+ lambda_max: 200 * np.pi / 180
+ - type: cv-volume
+ cv: phi
+ lambda_min: -np.pi
+ lambda_max: 0.0
+
+ # YOUR TURN: create the a state for alpha_R
+ - name: alpha_R
+ type: intersection
+ subvolumes:
+ - type: cv-volume
+ cv: psi
+ lambda_min: -100 * np.pi / 180
+ lambda_max: 0.0
+ - type: cv-volume
+ cv: phi
+ lambda_min: -np.pi
+ lambda_max: 0.0
+
+networks:
+ - type: tps
+ name: tps-network
+ initial_states:
+ - C_7eq
+ final_states:
+ - alpha_R
+
+schemes:
+ - type: one-way-shooting
+ name: uniform-shooting-scheme
+ network: tps-network
+ engine: ad_engine
+
+ # YOUR TURN: make another move scheme with a Gaussian shooting point
+ # selector. Use psi as the CV for it, and put the mean at 50 degrees, with
+ # a standard deviation of 10 degrees.
+ - type: one-way-shooting
+ name: biased-shooting-scheme
+ network: tps-network
+ selector:
+ type: gaussian
+ cv: psi
+ mean: 50 * np.pi / 180
+ stddev: 10 * np.pi / 180
+ engine: ad_engine