USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 216 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 SER OG : rot 115:sc= 1.11 USER MOD Single : A 28 CYS SG : rot 180:sc= 0.102 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 HIS : no HD1:sc= 0.833 K(o=0.83,f=-3.3!) USER MOD ----------------------------------------------------------------- ATOM 22 N PRO A 12 -10.008 -4.527 1.698 1.00 0.00 N ATOM 23 CA PRO A 12 -10.181 -5.979 1.680 1.00 0.00 C ATOM 24 C PRO A 12 -8.923 -6.709 2.203 1.00 0.00 C ATOM 25 O PRO A 12 -7.858 -6.089 2.323 1.00 0.00 O ATOM 26 CB PRO A 12 -10.494 -6.351 0.221 1.00 0.00 C ATOM 27 CG PRO A 12 -10.859 -5.027 -0.446 1.00 0.00 C ATOM 28 CD PRO A 12 -10.031 -4.016 0.337 1.00 0.00 C ATOM 0 HA PRO A 12 -10.989 -6.288 2.343 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.634 -6.814 -0.263 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.316 -7.064 0.162 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.605 -5.024 -1.506 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.926 -4.818 -0.374 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.024 -3.930 -0.070 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.477 -3.022 0.295 1.00 0.00 H new ATOM 36 N PRO A 13 -8.988 -8.021 2.494 1.00 0.00 N ATOM 37 CA PRO A 13 -7.806 -8.779 2.887 1.00 0.00 C ATOM 38 C PRO A 13 -6.803 -8.870 1.736 1.00 0.00 C ATOM 39 O PRO A 13 -7.145 -8.866 0.548 1.00 0.00 O ATOM 40 CB PRO A 13 -8.321 -10.144 3.350 1.00 0.00 C ATOM 41 CG PRO A 13 -9.590 -10.321 2.522 1.00 0.00 C ATOM 42 CD PRO A 13 -10.145 -8.900 2.414 1.00 0.00 C ATOM 0 HA PRO A 13 -7.255 -8.295 3.694 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -7.598 -10.936 3.157 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -8.530 -10.157 4.420 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.374 -10.743 1.541 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -10.297 -10.992 3.009 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -10.681 -8.759 1.475 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -10.851 -8.693 3.218 1.00 0.00 H new ATOM 50 N GLY A 14 -5.535 -8.914 2.125 1.00 0.00 N ATOM 51 CA GLY A 14 -4.386 -8.848 1.228 1.00 0.00 C ATOM 52 C GLY A 14 -4.225 -7.522 0.465 1.00 0.00 C ATOM 53 O GLY A 14 -3.530 -7.506 -0.550 1.00 0.00 O ATOM 0 H GLY A 14 -5.268 -8.999 3.106 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -3.481 -9.026 1.809 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -4.464 -9.658 0.503 1.00 0.00 H new ATOM 57 N GLN A 15 -4.841 -6.421 0.915 1.00 0.00 N ATOM 58 CA GLN A 15 -4.764 -5.075 0.351 1.00 0.00 C ATOM 59 C GLN A 15 -4.550 -4.056 1.480 1.00 0.00 C ATOM 60 O GLN A 15 -5.340 -3.974 2.424 1.00 0.00 O ATOM 61 CB GLN A 15 -6.020 -4.763 -0.474 1.00 0.00 C ATOM 62 CG GLN A 15 -5.817 -5.197 -1.932 1.00 0.00 C ATOM 63 CD GLN A 15 -7.129 -5.469 -2.639 1.00 0.00 C ATOM 64 OE1 GLN A 15 -7.605 -4.711 -3.475 1.00 0.00 O ATOM 65 NE2 GLN A 15 -7.742 -6.591 -2.340 1.00 0.00 N ATOM 0 H GLN A 15 -5.445 -6.453 1.736 1.00 0.00 H new ATOM 0 HA GLN A 15 -3.913 -5.012 -0.327 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -6.881 -5.280 -0.049 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -6.236 -3.696 -0.431 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -5.273 -4.419 -2.468 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -5.199 -6.095 -1.959 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -7.343 -7.220 -1.643 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -8.617 -6.833 -2.804 1.00 0.00 H new ATOM 74 N PHE A 16 -3.473 -3.281 1.380 1.00 0.00 N ATOM 75 CA PHE A 16 -3.076 -2.246 2.358 1.00 0.00 C ATOM 76 C PHE A 16 -3.027 -0.840 1.732 1.00 0.00 C ATOM 77 O PHE A 16 -2.972 -0.713 0.508 1.00 0.00 O ATOM 78 CB PHE A 16 -1.719 -2.619 2.988 1.00 0.00 C ATOM 79 CG PHE A 16 -0.527 -2.263 2.120 1.00 0.00 C ATOM 80 CD1 PHE A 16 -0.242 -3.039 0.990 1.00 0.00 C ATOM 81 CD2 PHE A 16 0.239 -1.112 2.377 1.00 0.00 C ATOM 82 CE1 PHE A 16 0.781 -2.673 0.112 1.00 0.00 C ATOM 83 CE2 PHE A 16 1.252 -0.721 1.481 1.00 0.00 C ATOM 84 CZ PHE A 16 1.522 -1.506 0.343 1.00 0.00 C ATOM 0 H PHE A 16 -2.826 -3.350 0.595 1.00 0.00 H new ATOM 0 HA PHE A 16 -3.837 -2.212 3.138 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -1.622 -2.112 3.948 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -1.704 -3.690 3.190 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -0.820 -3.931 0.795 1.00 0.00 H new ATOM 0 HD2 PHE A 16 0.050 -0.526 3.264 1.00 0.00 H new ATOM 0 HE1 PHE A 16 1.001 -3.290 -0.746 1.00 0.00 H new ATOM 0 HE2 PHE A 16 1.821 0.178 1.666 1.00 0.00 H new ATOM 0 HZ PHE A 16 2.297 -1.210 -0.349 1.00 0.00 H new ATOM 94 N ARG A 17 -3.009 0.229 2.544 1.00 0.00 N ATOM 95 CA ARG A 17 -2.819 1.615 2.071 1.00 0.00 C ATOM 96 C ARG A 17 -1.418 2.167 2.336 1.00 0.00 C ATOM 97 O ARG A 17 -0.798 1.887 3.362 1.00 0.00 O ATOM 98 CB ARG A 17 -3.919 2.540 2.602 1.00 0.00 C ATOM 99 CG ARG A 17 -3.952 2.743 4.128 1.00 0.00 C ATOM 100 CD ARG A 17 -5.099 3.672 4.561 1.00 0.00 C ATOM 101 NE ARG A 17 -6.424 3.154 4.169 1.00 0.00 N ATOM 102 CZ ARG A 17 -7.124 2.181 4.718 1.00 0.00 C ATOM 103 NH1 ARG A 17 -6.762 1.580 5.815 1.00 0.00 N ATOM 104 NH2 ARG A 17 -8.222 1.779 4.158 1.00 0.00 N ATOM 0 H ARG A 17 -3.126 0.158 3.555 1.00 0.00 H new ATOM 0 HA ARG A 17 -2.909 1.581 0.985 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -3.806 3.515 2.128 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -4.884 2.142 2.287 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.063 1.777 4.620 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -3.002 3.162 4.459 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -5.069 3.802 5.643 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -4.952 4.657 4.118 1.00 0.00 H new ATOM 0 HE ARG A 17 -6.856 3.610 3.365 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.902 1.857 6.289 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -7.338 0.832 6.201 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -8.543 2.215 3.294 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -8.765 1.026 4.582 1.00 0.00 H new ATOM 118 N CYS A 18 -0.944 2.969 1.386 1.00 0.00 N ATOM 119 CA CYS A 18 0.424 3.476 1.308 1.00 0.00 C ATOM 120 C CYS A 18 0.646 4.783 2.083 1.00 0.00 C ATOM 121 O CYS A 18 1.019 4.778 3.258 1.00 0.00 O ATOM 122 CB CYS A 18 0.779 3.619 -0.179 1.00 0.00 C ATOM 123 SG CYS A 18 1.418 2.101 -0.900 1.00 0.00 S ATOM 0 H CYS A 18 -1.527 3.298 0.617 1.00 0.00 H new ATOM 0 HA CYS A 18 1.091 2.765 1.796 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.108 3.931 -0.730 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.520 4.410 -0.295 1.00 0.00 H new ATOM 128 N SER A 19 0.440 5.902 1.391 1.00 0.00 N ATOM 129 CA SER A 19 0.957 7.240 1.743 1.00 0.00 C ATOM 130 C SER A 19 -0.144 8.263 2.025 1.00 0.00 C ATOM 131 O SER A 19 -0.006 9.471 1.821 1.00 0.00 O ATOM 132 CB SER A 19 1.974 7.721 0.695 1.00 0.00 C ATOM 133 OG SER A 19 3.025 6.776 0.557 1.00 0.00 O ATOM 0 H SER A 19 -0.113 5.911 0.534 1.00 0.00 H new ATOM 0 HA SER A 19 1.484 7.142 2.692 1.00 0.00 H new ATOM 0 HB2 SER A 19 1.477 7.865 -0.264 1.00 0.00 H new ATOM 0 HB3 SER A 19 2.382 8.688 0.991 1.00 0.00 H new ATOM 0 HG SER A 19 2.999 6.387 -0.342 1.00 0.00 H new ATOM 139 N GLU A 20 -1.245 7.737 2.542 1.00 0.00 N ATOM 140 CA GLU A 20 -2.430 8.437 3.038 1.00 0.00 C ATOM 141 C GLU A 20 -2.932 7.754 4.335 1.00 0.00 C ATOM 142 O GLU A 20 -3.197 6.546 4.316 1.00 0.00 O ATOM 143 CB GLU A 20 -3.478 8.454 1.919 1.00 0.00 C ATOM 144 CG GLU A 20 -4.734 9.254 2.286 1.00 0.00 C ATOM 145 CD GLU A 20 -5.649 9.461 1.061 1.00 0.00 C ATOM 146 OE1 GLU A 20 -6.089 8.465 0.435 1.00 0.00 O ATOM 147 OE2 GLU A 20 -5.932 10.632 0.705 1.00 0.00 O ATOM 0 H GLU A 20 -1.344 6.726 2.635 1.00 0.00 H new ATOM 0 HA GLU A 20 -2.205 9.470 3.302 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -3.034 8.879 1.019 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -3.763 7.429 1.680 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -5.284 8.731 3.068 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -4.444 10.223 2.693 1.00 0.00 H new ATOM 154 N PRO A 21 -2.999 8.469 5.478 1.00 0.00 N ATOM 155 CA PRO A 21 -3.297 7.885 6.793 1.00 0.00 C ATOM 156 C PRO A 21 -4.779 7.492 6.982 1.00 0.00 C ATOM 157 O PRO A 21 -5.634 7.874 6.173 1.00 0.00 O ATOM 158 CB PRO A 21 -2.878 8.969 7.798 1.00 0.00 C ATOM 159 CG PRO A 21 -3.122 10.267 7.034 1.00 0.00 C ATOM 160 CD PRO A 21 -2.709 9.889 5.615 1.00 0.00 C ATOM 0 HA PRO A 21 -2.761 6.945 6.924 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -3.471 8.922 8.711 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -1.833 8.864 8.091 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -4.165 10.579 7.085 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -2.524 11.089 7.427 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -3.262 10.473 4.879 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -1.650 10.089 5.450 1.00 0.00 H new ATOM 224 N GLU A 27 -8.055 4.397 -1.507 1.00 0.00 N ATOM 225 CA GLU A 27 -7.859 3.207 -2.343 1.00 0.00 C ATOM 226 C GLU A 27 -6.435 2.671 -2.206 1.00 0.00 C ATOM 227 O GLU A 27 -5.436 3.266 -2.619 1.00 0.00 O ATOM 228 CB GLU A 27 -8.266 3.508 -3.794 1.00 0.00 C ATOM 229 CG GLU A 27 -8.217 2.262 -4.689 1.00 0.00 C ATOM 230 CD GLU A 27 -8.749 2.576 -6.100 1.00 0.00 C ATOM 231 OE1 GLU A 27 -7.968 3.050 -6.961 1.00 0.00 O ATOM 232 OE2 GLU A 27 -9.955 2.347 -6.365 1.00 0.00 O ATOM 0 HA GLU A 27 -8.511 2.406 -1.995 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -9.275 3.921 -3.807 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -7.604 4.271 -4.203 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -7.192 1.897 -4.756 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -8.810 1.465 -4.242 1.00 0.00 H new ATOM 239 N CYS A 28 -6.407 1.522 -1.548 1.00 0.00 N ATOM 240 CA CYS A 28 -5.318 0.619 -1.279 1.00 0.00 C ATOM 241 C CYS A 28 -4.655 -0.008 -2.516 1.00 0.00 C ATOM 242 O CYS A 28 -5.038 0.223 -3.668 1.00 0.00 O ATOM 243 CB CYS A 28 -5.957 -0.462 -0.411 1.00 0.00 C ATOM 244 SG CYS A 28 -7.546 -1.153 -0.957 1.00 0.00 S ATOM 0 H CYS A 28 -7.269 1.161 -1.139 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.495 1.160 -0.811 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -5.247 -1.284 -0.322 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -6.096 -0.051 0.589 1.00 0.00 H new ATOM 0 HG CYS A 28 -7.941 -2.055 -0.109 1.00 0.00 H new ATOM 249 N TYR A 29 -3.673 -0.863 -2.236 1.00 0.00 N ATOM 250 CA TYR A 29 -2.915 -1.659 -3.202 1.00 0.00 C ATOM 251 C TYR A 29 -2.687 -3.073 -2.639 1.00 0.00 C ATOM 252 O TYR A 29 -2.726 -3.246 -1.415 1.00 0.00 O ATOM 253 CB TYR A 29 -1.569 -0.961 -3.498 1.00 0.00 C ATOM 254 CG TYR A 29 -1.650 0.465 -4.031 1.00 0.00 C ATOM 255 CD1 TYR A 29 -1.855 0.718 -5.404 1.00 0.00 C ATOM 256 CD2 TYR A 29 -1.496 1.549 -3.141 1.00 0.00 C ATOM 257 CE1 TYR A 29 -1.946 2.044 -5.875 1.00 0.00 C ATOM 258 CE2 TYR A 29 -1.590 2.875 -3.607 1.00 0.00 C ATOM 259 CZ TYR A 29 -1.825 3.126 -4.977 1.00 0.00 C ATOM 260 OH TYR A 29 -1.922 4.403 -5.442 1.00 0.00 O ATOM 0 H TYR A 29 -3.368 -1.029 -1.277 1.00 0.00 H new ATOM 0 HA TYR A 29 -3.475 -1.745 -4.133 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -0.980 -0.950 -2.581 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -1.022 -1.566 -4.221 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -1.942 -0.106 -6.096 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -1.305 1.361 -2.095 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -2.109 2.232 -6.926 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -1.482 3.699 -2.917 1.00 0.00 H new ATOM 0 HH TYR A 29 -1.818 5.031 -4.697 1.00 0.00 H new ATOM 270 N PRO A 30 -2.469 -4.106 -3.476 1.00 0.00 N ATOM 271 CA PRO A 30 -2.216 -5.458 -2.981 1.00 0.00 C ATOM 272 C PRO A 30 -0.976 -5.521 -2.091 1.00 0.00 C ATOM 273 O PRO A 30 0.016 -4.849 -2.344 1.00 0.00 O ATOM 274 CB PRO A 30 -2.022 -6.338 -4.217 1.00 0.00 C ATOM 275 CG PRO A 30 -2.628 -5.527 -5.363 1.00 0.00 C ATOM 276 CD PRO A 30 -2.397 -4.081 -4.931 1.00 0.00 C ATOM 0 HA PRO A 30 -3.051 -5.794 -2.366 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -0.967 -6.548 -4.393 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -2.523 -7.299 -4.103 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -2.140 -5.746 -6.313 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -3.688 -5.744 -5.492 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -1.428 -3.717 -5.272 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -3.152 -3.418 -5.352 1.00 0.00 H new ATOM 284 N GLN A 31 -0.976 -6.417 -1.111 1.00 0.00 N ATOM 285 CA GLN A 31 0.215 -6.781 -0.327 1.00 0.00 C ATOM 286 C GLN A 31 1.180 -7.697 -1.099 1.00 0.00 C ATOM 287 O GLN A 31 2.267 -8.023 -0.626 1.00 0.00 O ATOM 288 CB GLN A 31 -0.218 -7.439 0.995 1.00 0.00 C ATOM 289 CG GLN A 31 -0.978 -6.476 1.923 1.00 0.00 C ATOM 290 CD GLN A 31 -1.640 -7.161 3.120 1.00 0.00 C ATOM 291 OE1 GLN A 31 -2.785 -6.890 3.460 1.00 0.00 O ATOM 292 NE2 GLN A 31 -0.975 -8.064 3.808 1.00 0.00 N ATOM 0 H GLN A 31 -1.815 -6.924 -0.828 1.00 0.00 H new ATOM 0 HA GLN A 31 0.764 -5.862 -0.119 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -0.850 -8.300 0.776 1.00 0.00 H new ATOM 0 HB3 GLN A 31 0.664 -7.815 1.514 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -0.286 -5.717 2.288 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -1.743 -5.958 1.345 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -0.020 -8.306 3.543 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -1.414 -8.522 4.606 1.00 0.00 H new ATOM 301 N ASP A 32 0.830 -8.055 -2.332 1.00 0.00 N ATOM 302 CA ASP A 32 1.782 -8.471 -3.360 1.00 0.00 C ATOM 303 C ASP A 32 2.765 -7.350 -3.707 1.00 0.00 C ATOM 304 O ASP A 32 3.955 -7.568 -3.927 1.00 0.00 O ATOM 305 CB ASP A 32 0.981 -8.872 -4.601 1.00 0.00 C ATOM 306 CG ASP A 32 1.797 -9.741 -5.570 1.00 0.00 C ATOM 307 OD1 ASP A 32 2.173 -10.878 -5.197 1.00 0.00 O ATOM 308 OD2 ASP A 32 2.041 -9.300 -6.720 1.00 0.00 O ATOM 0 H ASP A 32 -0.139 -8.065 -2.651 1.00 0.00 H new ATOM 0 HA ASP A 32 2.373 -9.309 -2.989 1.00 0.00 H new ATOM 0 HB2 ASP A 32 0.088 -9.416 -4.293 1.00 0.00 H new ATOM 0 HB3 ASP A 32 0.644 -7.974 -5.119 1.00 0.00 H new ATOM 313 N TRP A 33 2.239 -6.129 -3.672 1.00 0.00 N ATOM 314 CA TRP A 33 2.923 -4.848 -3.757 1.00 0.00 C ATOM 315 C TRP A 33 3.282 -4.303 -2.375 1.00 0.00 C ATOM 316 O TRP A 33 3.141 -3.120 -2.084 1.00 0.00 O ATOM 317 CB TRP A 33 2.132 -3.829 -4.582 1.00 0.00 C ATOM 318 CG TRP A 33 1.598 -4.187 -5.943 1.00 0.00 C ATOM 319 CD1 TRP A 33 1.639 -5.392 -6.560 1.00 0.00 C ATOM 320 CD2 TRP A 33 0.879 -3.305 -6.861 1.00 0.00 C ATOM 321 NE1 TRP A 33 0.954 -5.331 -7.759 1.00 0.00 N ATOM 322 CE2 TRP A 33 0.443 -4.072 -7.982 1.00 0.00 C ATOM 323 CE3 TRP A 33 0.544 -1.932 -6.853 1.00 0.00 C ATOM 324 CZ2 TRP A 33 -0.332 -3.524 -9.015 1.00 0.00 C ATOM 325 CZ3 TRP A 33 -0.212 -1.367 -7.897 1.00 0.00 C ATOM 326 CH2 TRP A 33 -0.672 -2.162 -8.961 1.00 0.00 C ATOM 0 H TRP A 33 1.232 -6.003 -3.575 1.00 0.00 H new ATOM 0 HA TRP A 33 3.860 -5.024 -4.285 1.00 0.00 H new ATOM 0 HB2 TRP A 33 1.281 -3.518 -3.976 1.00 0.00 H new ATOM 0 HB3 TRP A 33 2.770 -2.955 -4.708 1.00 0.00 H new ATOM 0 HD1 TRP A 33 2.134 -6.270 -6.173 1.00 0.00 H new ATOM 0 HE1 TRP A 33 0.841 -6.118 -8.397 1.00 0.00 H new ATOM 0 HE3 TRP A 33 0.872 -1.308 -6.035 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -0.662 -4.139 -9.839 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -0.441 -0.312 -7.880 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -1.286 -1.727 -9.736 1.00 0.00 H new ATOM 337 N LEU A 34 3.769 -5.211 -1.540 1.00 0.00 N ATOM 338 CA LEU A 34 4.477 -4.995 -0.283 1.00 0.00 C ATOM 339 C LEU A 34 5.725 -5.902 -0.281 1.00 0.00 C ATOM 340 O LEU A 34 5.622 -7.124 -0.171 1.00 0.00 O ATOM 341 CB LEU A 34 3.497 -5.257 0.877 1.00 0.00 C ATOM 342 CG LEU A 34 4.024 -4.812 2.252 1.00 0.00 C ATOM 343 CD1 LEU A 34 3.964 -3.296 2.420 1.00 0.00 C ATOM 344 CD2 LEU A 34 3.174 -5.432 3.363 1.00 0.00 C ATOM 0 H LEU A 34 3.670 -6.206 -1.742 1.00 0.00 H new ATOM 0 HA LEU A 34 4.830 -3.971 -0.161 1.00 0.00 H new ATOM 0 HB2 LEU A 34 2.561 -4.738 0.673 1.00 0.00 H new ATOM 0 HB3 LEU A 34 3.269 -6.322 0.914 1.00 0.00 H new ATOM 0 HG LEU A 34 5.061 -5.142 2.316 1.00 0.00 H new ATOM 0 HD11 LEU A 34 4.345 -3.024 3.404 1.00 0.00 H new ATOM 0 HD12 LEU A 34 4.572 -2.820 1.651 1.00 0.00 H new ATOM 0 HD13 LEU A 34 2.931 -2.960 2.325 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.554 -5.112 4.333 1.00 0.00 H new ATOM 0 HD22 LEU A 34 2.139 -5.108 3.253 1.00 0.00 H new ATOM 0 HD23 LEU A 34 3.223 -6.519 3.295 1.00 0.00 H new ATOM 356 N CYS A 35 6.900 -5.300 -0.487 1.00 0.00 N ATOM 357 CA CYS A 35 8.160 -5.900 -0.904 1.00 0.00 C ATOM 358 C CYS A 35 8.000 -6.764 -2.165 1.00 0.00 C ATOM 359 O CYS A 35 8.125 -7.992 -2.151 1.00 0.00 O ATOM 360 CB CYS A 35 8.802 -6.559 0.293 1.00 0.00 C ATOM 361 SG CYS A 35 10.397 -7.362 0.066 1.00 0.00 S ATOM 0 H CYS A 35 6.997 -4.293 -0.353 1.00 0.00 H new ATOM 0 HA CYS A 35 8.865 -5.139 -1.239 1.00 0.00 H new ATOM 0 HB2 CYS A 35 8.918 -5.802 1.068 1.00 0.00 H new ATOM 0 HB3 CYS A 35 8.105 -7.304 0.677 1.00 0.00 H new ATOM 366 N ASP A 36 7.712 -6.088 -3.279 1.00 0.00 N ATOM 367 CA ASP A 36 7.710 -6.696 -4.618 1.00 0.00 C ATOM 368 C ASP A 36 9.129 -6.745 -5.223 1.00 0.00 C ATOM 369 O ASP A 36 9.368 -7.423 -6.224 1.00 0.00 O ATOM 370 CB ASP A 36 6.754 -5.906 -5.526 1.00 0.00 C ATOM 371 CG ASP A 36 6.518 -6.581 -6.893 1.00 0.00 C ATOM 372 OD1 ASP A 36 6.196 -7.794 -6.938 1.00 0.00 O ATOM 373 OD2 ASP A 36 6.621 -5.887 -7.933 1.00 0.00 O ATOM 0 H ASP A 36 7.472 -5.097 -3.281 1.00 0.00 H new ATOM 0 HA ASP A 36 7.366 -7.727 -4.535 1.00 0.00 H new ATOM 0 HB2 ASP A 36 5.797 -5.785 -5.018 1.00 0.00 H new ATOM 0 HB3 ASP A 36 7.158 -4.907 -5.686 1.00 0.00 H new ATOM 378 N GLY A 37 10.078 -6.014 -4.623 1.00 0.00 N ATOM 379 CA GLY A 37 11.401 -5.728 -5.192 1.00 0.00 C ATOM 380 C GLY A 37 11.431 -4.505 -6.114 1.00 0.00 C ATOM 381 O GLY A 37 12.423 -4.233 -6.797 1.00 0.00 O ATOM 0 H GLY A 37 9.942 -5.594 -3.703 1.00 0.00 H new ATOM 0 HA2 GLY A 37 12.110 -5.574 -4.378 1.00 0.00 H new ATOM 0 HA3 GLY A 37 11.741 -6.600 -5.751 1.00 0.00 H new ATOM 385 N HIS A 38 10.301 -3.806 -6.158 1.00 0.00 N ATOM 386 CA HIS A 38 9.926 -2.666 -6.975 1.00 0.00 C ATOM 387 C HIS A 38 8.975 -1.765 -6.161 1.00 0.00 C ATOM 388 O HIS A 38 7.958 -2.285 -5.692 1.00 0.00 O ATOM 389 CB HIS A 38 9.239 -3.240 -8.219 1.00 0.00 C ATOM 390 CG HIS A 38 8.396 -2.242 -8.972 1.00 0.00 C ATOM 391 ND1 HIS A 38 8.830 -1.262 -9.845 1.00 0.00 N ATOM 392 CD2 HIS A 38 7.064 -2.053 -8.743 1.00 0.00 C ATOM 393 CE1 HIS A 38 7.765 -0.477 -10.124 1.00 0.00 C ATOM 394 NE2 HIS A 38 6.676 -0.957 -9.485 1.00 0.00 N ATOM 0 H HIS A 38 9.531 -4.063 -5.540 1.00 0.00 H new ATOM 0 HA HIS A 38 10.780 -2.057 -7.270 1.00 0.00 H new ATOM 0 HB2 HIS A 38 10.000 -3.637 -8.891 1.00 0.00 H new ATOM 0 HB3 HIS A 38 8.610 -4.078 -7.919 1.00 0.00 H new ATOM 0 HD2 HIS A 38 6.432 -2.650 -8.101 1.00 0.00 H new ATOM 0 HE1 HIS A 38 7.782 0.397 -10.758 1.00 0.00 H new ATOM 0 HE2 HIS A 38 5.732 -0.576 -9.541 1.00 0.00 H new ATOM 403 N PRO A 39 9.266 -0.464 -5.961 1.00 0.00 N ATOM 404 CA PRO A 39 8.382 0.419 -5.210 1.00 0.00 C ATOM 405 C PRO A 39 7.124 0.750 -5.998 1.00 0.00 C ATOM 406 O PRO A 39 7.156 0.853 -7.225 1.00 0.00 O ATOM 407 CB PRO A 39 9.137 1.714 -4.967 1.00 0.00 C ATOM 408 CG PRO A 39 10.376 1.659 -5.869 1.00 0.00 C ATOM 409 CD PRO A 39 10.341 0.296 -6.568 1.00 0.00 C ATOM 0 HA PRO A 39 8.089 -0.074 -4.283 1.00 0.00 H new ATOM 0 HB2 PRO A 39 8.517 2.578 -5.208 1.00 0.00 H new ATOM 0 HB3 PRO A 39 9.422 1.809 -3.919 1.00 0.00 H new ATOM 0 HG2 PRO A 39 10.362 2.470 -6.598 1.00 0.00 H new ATOM 0 HG3 PRO A 39 11.288 1.772 -5.283 1.00 0.00 H new ATOM 0 HD2 PRO A 39 10.172 0.416 -7.638 1.00 0.00 H new ATOM 0 HD3 PRO A 39 11.293 -0.222 -6.451 1.00 0.00 H new ATOM 417 N ASP A 40 6.045 1.058 -5.292 1.00 0.00 N ATOM 418 CA ASP A 40 4.812 1.540 -5.918 1.00 0.00 C ATOM 419 C ASP A 40 4.036 2.484 -4.989 1.00 0.00 C ATOM 420 O ASP A 40 2.936 2.919 -5.333 1.00 0.00 O ATOM 421 CB ASP A 40 3.957 0.344 -6.397 1.00 0.00 C ATOM 422 CG ASP A 40 3.480 0.551 -7.848 1.00 0.00 C ATOM 423 OD1 ASP A 40 2.433 1.205 -8.069 1.00 0.00 O ATOM 424 OD2 ASP A 40 4.167 0.069 -8.784 1.00 0.00 O ATOM 0 H ASP A 40 5.995 0.983 -4.276 1.00 0.00 H new ATOM 0 HA ASP A 40 5.075 2.132 -6.795 1.00 0.00 H new ATOM 0 HB2 ASP A 40 4.540 -0.574 -6.330 1.00 0.00 H new ATOM 0 HB3 ASP A 40 3.095 0.223 -5.741 1.00 0.00 H new ATOM 429 N CYS A 41 4.588 2.827 -3.811 1.00 0.00 N ATOM 430 CA CYS A 41 3.779 3.445 -2.743 1.00 0.00 C ATOM 431 C CYS A 41 3.407 4.930 -2.927 1.00 0.00 C ATOM 432 O CYS A 41 3.024 5.622 -1.985 1.00 0.00 O ATOM 433 CB CYS A 41 4.349 3.149 -1.357 1.00 0.00 C ATOM 434 SG CYS A 41 3.338 2.134 -0.223 1.00 0.00 S ATOM 0 H CYS A 41 5.571 2.691 -3.576 1.00 0.00 H new ATOM 0 HA CYS A 41 2.813 2.947 -2.834 1.00 0.00 H new ATOM 0 HB2 CYS A 41 5.309 2.650 -1.489 1.00 0.00 H new ATOM 0 HB3 CYS A 41 4.550 4.101 -0.866 1.00 0.00 H new ATOM 439 N ASP A 42 3.678 5.450 -4.117 1.00 0.00 N ATOM 440 CA ASP A 42 4.001 6.842 -4.484 1.00 0.00 C ATOM 441 C ASP A 42 5.115 7.523 -3.654 1.00 0.00 C ATOM 442 O ASP A 42 5.584 8.616 -3.972 1.00 0.00 O ATOM 443 CB ASP A 42 2.709 7.669 -4.597 1.00 0.00 C ATOM 444 CG ASP A 42 2.913 9.006 -5.333 1.00 0.00 C ATOM 445 OD1 ASP A 42 3.310 8.988 -6.525 1.00 0.00 O ATOM 446 OD2 ASP A 42 2.626 10.078 -4.745 1.00 0.00 O ATOM 0 H ASP A 42 3.680 4.852 -4.943 1.00 0.00 H new ATOM 0 HA ASP A 42 4.469 6.795 -5.467 1.00 0.00 H new ATOM 0 HB2 ASP A 42 1.954 7.083 -5.122 1.00 0.00 H new ATOM 0 HB3 ASP A 42 2.322 7.866 -3.597 1.00 0.00 H new ATOM 451 N ASP A 43 5.620 6.805 -2.655 1.00 0.00 N ATOM 452 CA ASP A 43 6.830 7.046 -1.874 1.00 0.00 C ATOM 453 C ASP A 43 7.780 5.843 -1.879 1.00 0.00 C ATOM 454 O ASP A 43 8.885 5.896 -1.340 1.00 0.00 O ATOM 455 CB ASP A 43 6.428 7.458 -0.459 1.00 0.00 C ATOM 456 CG ASP A 43 7.442 8.335 0.293 1.00 0.00 C ATOM 457 OD1 ASP A 43 8.322 8.978 -0.328 1.00 0.00 O ATOM 458 OD2 ASP A 43 7.296 8.434 1.534 1.00 0.00 O ATOM 0 H ASP A 43 5.146 5.958 -2.342 1.00 0.00 H new ATOM 0 HA ASP A 43 7.393 7.857 -2.337 1.00 0.00 H new ATOM 0 HB2 ASP A 43 5.480 7.994 -0.512 1.00 0.00 H new ATOM 0 HB3 ASP A 43 6.251 6.555 0.126 1.00 0.00 H new ATOM 463 N GLY A 44 7.341 4.740 -2.492 1.00 0.00 N ATOM 464 CA GLY A 44 8.069 3.465 -2.438 1.00 0.00 C ATOM 465 C GLY A 44 8.137 2.821 -1.061 1.00 0.00 C ATOM 466 O GLY A 44 8.916 1.896 -0.852 1.00 0.00 O ATOM 0 H GLY A 44 6.479 4.703 -3.036 1.00 0.00 H new ATOM 0 HA2 GLY A 44 7.597 2.765 -3.127 1.00 0.00 H new ATOM 0 HA3 GLY A 44 9.085 3.629 -2.797 1.00 0.00 H new ATOM 470 N ARG A 45 7.297 3.272 -0.130 1.00 0.00 N ATOM 471 CA ARG A 45 7.242 2.795 1.263 1.00 0.00 C ATOM 472 C ARG A 45 6.562 1.438 1.393 1.00 0.00 C ATOM 473 O ARG A 45 6.393 0.930 2.500 1.00 0.00 O ATOM 474 CB ARG A 45 6.695 3.872 2.221 1.00 0.00 C ATOM 475 CG ARG A 45 5.197 4.191 2.087 1.00 0.00 C ATOM 476 CD ARG A 45 4.691 5.107 3.209 1.00 0.00 C ATOM 477 NE ARG A 45 5.330 6.434 3.180 1.00 0.00 N ATOM 478 CZ ARG A 45 5.340 7.341 4.139 1.00 0.00 C ATOM 479 NH1 ARG A 45 4.713 7.171 5.270 1.00 0.00 N ATOM 480 NH2 ARG A 45 5.991 8.451 3.973 1.00 0.00 N ATOM 0 H ARG A 45 6.612 4.002 -0.324 1.00 0.00 H new ATOM 0 HA ARG A 45 8.269 2.618 1.584 1.00 0.00 H new ATOM 0 HB2 ARG A 45 6.888 3.552 3.245 1.00 0.00 H new ATOM 0 HB3 ARG A 45 7.258 4.792 2.063 1.00 0.00 H new ATOM 0 HG2 ARG A 45 5.014 4.667 1.123 1.00 0.00 H new ATOM 0 HG3 ARG A 45 4.628 3.261 2.096 1.00 0.00 H new ATOM 0 HD2 ARG A 45 3.611 5.224 3.119 1.00 0.00 H new ATOM 0 HD3 ARG A 45 4.882 4.636 4.173 1.00 0.00 H new ATOM 0 HE ARG A 45 5.821 6.680 2.320 1.00 0.00 H new ATOM 0 HH11 ARG A 45 4.190 6.312 5.439 1.00 0.00 H new ATOM 0 HH12 ARG A 45 4.746 7.897 5.986 1.00 0.00 H new ATOM 0 HH21 ARG A 45 6.494 8.622 3.102 1.00 0.00 H new ATOM 0 HH22 ARG A 45 6.000 9.153 4.713 1.00 0.00 H new ATOM 494 N ASP A 46 6.220 0.830 0.258 1.00 0.00 N ATOM 495 CA ASP A 46 5.844 -0.558 0.171 1.00 0.00 C ATOM 496 C ASP A 46 7.061 -1.468 0.219 1.00 0.00 C ATOM 497 O ASP A 46 6.995 -2.605 0.687 1.00 0.00 O ATOM 498 CB ASP A 46 5.089 -0.836 -1.125 1.00 0.00 C ATOM 499 CG ASP A 46 5.860 -0.480 -2.399 1.00 0.00 C ATOM 500 OD1 ASP A 46 6.321 0.683 -2.519 1.00 0.00 O ATOM 501 OD2 ASP A 46 5.976 -1.349 -3.288 1.00 0.00 O ATOM 0 H ASP A 46 6.200 1.311 -0.641 1.00 0.00 H new ATOM 0 HA ASP A 46 5.203 -0.765 1.028 1.00 0.00 H new ATOM 0 HB2 ASP A 46 4.827 -1.893 -1.158 1.00 0.00 H new ATOM 0 HB3 ASP A 46 4.154 -0.276 -1.113 1.00 0.00 H new ATOM 506 N GLU A 47 8.184 -0.955 -0.272 1.00 0.00 N ATOM 507 CA GLU A 47 9.439 -1.683 -0.257 1.00 0.00 C ATOM 508 C GLU A 47 10.117 -1.654 1.110 1.00 0.00 C ATOM 509 O GLU A 47 10.819 -2.590 1.500 1.00 0.00 O ATOM 510 CB GLU A 47 10.376 -1.059 -1.282 1.00 0.00 C ATOM 511 CG GLU A 47 9.910 -1.373 -2.693 1.00 0.00 C ATOM 512 CD GLU A 47 10.428 -2.750 -3.121 1.00 0.00 C ATOM 513 OE1 GLU A 47 11.619 -2.858 -3.498 1.00 0.00 O ATOM 514 OE2 GLU A 47 9.647 -3.729 -3.063 1.00 0.00 O ATOM 0 H GLU A 47 8.246 -0.026 -0.689 1.00 0.00 H new ATOM 0 HA GLU A 47 9.221 -2.724 -0.494 1.00 0.00 H new ATOM 0 HB2 GLU A 47 10.414 0.021 -1.138 1.00 0.00 H new ATOM 0 HB3 GLU A 47 11.388 -1.436 -1.135 1.00 0.00 H new ATOM 0 HG2 GLU A 47 8.821 -1.355 -2.738 1.00 0.00 H new ATOM 0 HG3 GLU A 47 10.270 -0.609 -3.382 1.00 0.00 H new ATOM 521 N TRP A 48 9.926 -0.540 1.812 1.00 0.00 N ATOM 522 CA TRP A 48 10.732 -0.123 2.949 1.00 0.00 C ATOM 523 C TRP A 48 10.653 -1.101 4.114 1.00 0.00 C ATOM 524 O TRP A 48 9.637 -1.262 4.796 1.00 0.00 O ATOM 525 CB TRP A 48 10.372 1.274 3.430 1.00 0.00 C ATOM 526 CG TRP A 48 10.566 2.433 2.507 1.00 0.00 C ATOM 527 CD1 TRP A 48 10.970 2.429 1.216 1.00 0.00 C ATOM 528 CD2 TRP A 48 10.264 3.815 2.824 1.00 0.00 C ATOM 529 NE1 TRP A 48 10.833 3.703 0.690 1.00 0.00 N ATOM 530 CE2 TRP A 48 10.417 4.608 1.652 1.00 0.00 C ATOM 531 CE3 TRP A 48 9.812 4.440 4.000 1.00 0.00 C ATOM 532 CZ2 TRP A 48 10.119 5.981 1.654 1.00 0.00 C ATOM 533 CZ3 TRP A 48 9.540 5.822 4.021 1.00 0.00 C ATOM 534 CH2 TRP A 48 9.695 6.588 2.850 1.00 0.00 C ATOM 0 H TRP A 48 9.178 0.119 1.594 1.00 0.00 H new ATOM 0 HA TRP A 48 11.759 -0.111 2.584 1.00 0.00 H new ATOM 0 HB2 TRP A 48 9.322 1.260 3.724 1.00 0.00 H new ATOM 0 HB3 TRP A 48 10.953 1.471 4.331 1.00 0.00 H new ATOM 0 HD1 TRP A 48 11.341 1.568 0.680 1.00 0.00 H new ATOM 0 HE1 TRP A 48 11.016 3.944 -0.284 1.00 0.00 H new ATOM 0 HE3 TRP A 48 9.672 3.854 4.896 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 10.214 6.563 0.749 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 9.213 6.294 4.936 1.00 0.00 H new ATOM 0 HH2 TRP A 48 9.487 7.648 2.870 1.00 0.00 H new ATOM 545 N GLY A 49 11.785 -1.754 4.311 1.00 0.00 N ATOM 546 CA GLY A 49 12.035 -2.738 5.356 1.00 0.00 C ATOM 547 C GLY A 49 11.426 -4.118 5.081 1.00 0.00 C ATOM 548 O GLY A 49 11.648 -5.031 5.878 1.00 0.00 O ATOM 0 H GLY A 49 12.600 -1.606 3.715 1.00 0.00 H new ATOM 0 HA2 GLY A 49 13.112 -2.848 5.485 1.00 0.00 H new ATOM 0 HA3 GLY A 49 11.638 -2.360 6.298 1.00 0.00 H new ATOM 552 N CYS A 50 10.684 -4.292 3.972 1.00 0.00 N ATOM 553 CA CYS A 50 10.020 -5.519 3.531 1.00 0.00 C ATOM 554 C CYS A 50 9.258 -6.305 4.633 1.00 0.00 C ATOM 555 O CYS A 50 9.087 -7.527 4.562 1.00 0.00 O ATOM 556 CB CYS A 50 11.116 -6.281 2.769 1.00 0.00 C ATOM 557 SG CYS A 50 10.782 -7.883 1.984 1.00 0.00 S ATOM 0 H CYS A 50 10.526 -3.523 3.321 1.00 0.00 H new ATOM 0 HA CYS A 50 9.168 -5.314 2.882 1.00 0.00 H new ATOM 0 HB2 CYS A 50 11.481 -5.615 1.987 1.00 0.00 H new ATOM 0 HB3 CYS A 50 11.939 -6.435 3.467 1.00 0.00 H new ATOM 562 N GLY A 51 8.769 -5.589 5.654 1.00 0.00 N ATOM 563 CA GLY A 51 8.073 -6.115 6.841 1.00 0.00 C ATOM 564 C GLY A 51 7.105 -5.112 7.468 1.00 0.00 C ATOM 565 O GLY A 51 7.554 -4.004 7.837 1.00 0.00 O ATOM 0 H GLY A 51 8.852 -4.573 5.678 1.00 0.00 H new ATOM 0 HA2 GLY A 51 7.524 -7.014 6.563 1.00 0.00 H new ATOM 0 HA3 GLY A 51 8.812 -6.411 7.586 1.00 0.00 H new