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= -0.0726 X(o=-0.073,f=0) USER MOD Single : A 19 SER OG : rot -117:sc= 0.77 USER MOD Single : A 28 CYS SG : rot 71:sc= 0.132 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 GLN : amide:sc= 0.268 X(o=0.27,f=-0.15) USER MOD Single : A 38 HIS : no HD1:sc= 0.886 K(o=0.89,f=-3.3!) USER MOD ----------------------------------------------------------------- ATOM 22 N PRO A 12 -9.565 -4.304 1.891 1.00 0.00 N ATOM 23 CA PRO A 12 -9.936 -5.683 1.577 1.00 0.00 C ATOM 24 C PRO A 12 -8.785 -6.667 1.901 1.00 0.00 C ATOM 25 O PRO A 12 -7.661 -6.231 2.180 1.00 0.00 O ATOM 26 CB PRO A 12 -10.308 -5.684 0.086 1.00 0.00 C ATOM 27 CG PRO A 12 -10.347 -4.210 -0.327 1.00 0.00 C ATOM 28 CD PRO A 12 -9.420 -3.528 0.673 1.00 0.00 C ATOM 0 HA PRO A 12 -10.775 -6.024 2.184 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.575 -6.237 -0.501 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.273 -6.163 -0.077 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.001 -4.072 -1.351 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.358 -3.806 -0.275 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.388 -3.529 0.322 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.702 -2.487 0.830 1.00 0.00 H new ATOM 36 N PRO A 13 -9.007 -7.995 1.858 1.00 0.00 N ATOM 37 CA PRO A 13 -7.941 -8.960 2.112 1.00 0.00 C ATOM 38 C PRO A 13 -6.872 -8.925 1.017 1.00 0.00 C ATOM 39 O PRO A 13 -7.121 -8.604 -0.151 1.00 0.00 O ATOM 40 CB PRO A 13 -8.633 -10.320 2.234 1.00 0.00 C ATOM 41 CG PRO A 13 -9.861 -10.153 1.344 1.00 0.00 C ATOM 42 CD PRO A 13 -10.247 -8.686 1.543 1.00 0.00 C ATOM 0 HA PRO A 13 -7.395 -8.729 3.026 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -7.992 -11.132 1.891 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -8.908 -10.544 3.265 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.633 -10.370 0.300 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -10.667 -10.824 1.641 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -10.707 -8.276 0.644 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -10.972 -8.577 2.349 1.00 0.00 H new ATOM 50 N GLY A 14 -5.650 -9.227 1.449 1.00 0.00 N ATOM 51 CA GLY A 14 -4.417 -9.098 0.674 1.00 0.00 C ATOM 52 C GLY A 14 -4.179 -7.706 0.082 1.00 0.00 C ATOM 53 O GLY A 14 -3.511 -7.599 -0.945 1.00 0.00 O ATOM 0 H GLY A 14 -5.484 -9.584 2.390 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -3.573 -9.356 1.314 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -4.436 -9.825 -0.138 1.00 0.00 H new ATOM 57 N GLN A 15 -4.701 -6.646 0.707 1.00 0.00 N ATOM 58 CA GLN A 15 -4.540 -5.242 0.349 1.00 0.00 C ATOM 59 C GLN A 15 -4.193 -4.426 1.606 1.00 0.00 C ATOM 60 O GLN A 15 -4.653 -4.715 2.711 1.00 0.00 O ATOM 61 CB GLN A 15 -5.806 -4.719 -0.348 1.00 0.00 C ATOM 62 CG GLN A 15 -5.710 -4.941 -1.864 1.00 0.00 C ATOM 63 CD GLN A 15 -7.065 -5.076 -2.528 1.00 0.00 C ATOM 64 OE1 GLN A 15 -7.546 -4.204 -3.239 1.00 0.00 O ATOM 65 NE2 GLN A 15 -7.707 -6.204 -2.340 1.00 0.00 N ATOM 0 H GLN A 15 -5.287 -6.760 1.534 1.00 0.00 H new ATOM 0 HA GLN A 15 -3.717 -5.135 -0.358 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -6.684 -5.230 0.046 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -5.934 -3.657 -0.136 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -5.172 -4.107 -2.315 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -5.125 -5.840 -2.058 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -7.302 -6.928 -1.747 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -8.611 -6.357 -2.787 1.00 0.00 H new ATOM 74 N PHE A 16 -3.357 -3.414 1.427 1.00 0.00 N ATOM 75 CA PHE A 16 -3.030 -2.354 2.412 1.00 0.00 C ATOM 76 C PHE A 16 -3.013 -0.953 1.760 1.00 0.00 C ATOM 77 O PHE A 16 -2.947 -0.857 0.536 1.00 0.00 O ATOM 78 CB PHE A 16 -1.671 -2.661 3.077 1.00 0.00 C ATOM 79 CG PHE A 16 -0.477 -2.292 2.216 1.00 0.00 C ATOM 80 CD1 PHE A 16 -0.201 -3.054 1.077 1.00 0.00 C ATOM 81 CD2 PHE A 16 0.289 -1.140 2.478 1.00 0.00 C ATOM 82 CE1 PHE A 16 0.801 -2.668 0.183 1.00 0.00 C ATOM 83 CE2 PHE A 16 1.292 -0.738 1.573 1.00 0.00 C ATOM 84 CZ PHE A 16 1.547 -1.510 0.422 1.00 0.00 C ATOM 0 H PHE A 16 -2.853 -3.289 0.549 1.00 0.00 H new ATOM 0 HA PHE A 16 -3.810 -2.346 3.174 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -1.608 -2.121 4.022 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -1.623 -3.724 3.313 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -0.769 -3.952 0.886 1.00 0.00 H new ATOM 0 HD2 PHE A 16 0.108 -0.564 3.373 1.00 0.00 H new ATOM 0 HE1 PHE A 16 1.000 -3.265 -0.694 1.00 0.00 H new ATOM 0 HE2 PHE A 16 1.863 0.159 1.761 1.00 0.00 H new ATOM 0 HZ PHE A 16 2.316 -1.208 -0.273 1.00 0.00 H new ATOM 94 N ARG A 17 -3.032 0.145 2.536 1.00 0.00 N ATOM 95 CA ARG A 17 -2.840 1.517 2.012 1.00 0.00 C ATOM 96 C ARG A 17 -1.441 2.078 2.264 1.00 0.00 C ATOM 97 O ARG A 17 -0.809 1.800 3.282 1.00 0.00 O ATOM 98 CB ARG A 17 -3.935 2.474 2.502 1.00 0.00 C ATOM 99 CG ARG A 17 -3.951 2.748 4.018 1.00 0.00 C ATOM 100 CD ARG A 17 -5.037 3.763 4.415 1.00 0.00 C ATOM 101 NE ARG A 17 -6.390 3.329 4.017 1.00 0.00 N ATOM 102 CZ ARG A 17 -7.142 2.398 4.569 1.00 0.00 C ATOM 103 NH1 ARG A 17 -6.820 1.781 5.667 1.00 0.00 N ATOM 104 NH2 ARG A 17 -8.261 2.058 4.010 1.00 0.00 N ATOM 0 H ARG A 17 -3.181 0.111 3.545 1.00 0.00 H new ATOM 0 HA ARG A 17 -2.933 1.434 0.929 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -3.822 3.424 1.980 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -4.904 2.066 2.215 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.118 1.813 4.553 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -2.975 3.123 4.328 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -5.011 3.915 5.494 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -4.817 4.725 3.952 1.00 0.00 H new ATOM 0 HE ARG A 17 -6.794 3.810 3.214 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.948 2.010 6.144 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -7.439 1.068 6.052 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -8.557 2.511 3.145 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -8.845 1.338 4.435 1.00 0.00 H new ATOM 118 N CYS A 18 -0.987 2.894 1.316 1.00 0.00 N ATOM 119 CA CYS A 18 0.377 3.410 1.231 1.00 0.00 C ATOM 120 C CYS A 18 0.591 4.728 1.990 1.00 0.00 C ATOM 121 O CYS A 18 0.944 4.747 3.170 1.00 0.00 O ATOM 122 CB CYS A 18 0.729 3.540 -0.259 1.00 0.00 C ATOM 123 SG CYS A 18 1.345 2.016 -0.987 1.00 0.00 S ATOM 0 H CYS A 18 -1.582 3.227 0.557 1.00 0.00 H new ATOM 0 HA CYS A 18 1.049 2.709 1.727 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.157 3.863 -0.806 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.480 4.320 -0.380 1.00 0.00 H new ATOM 128 N SER A 19 0.417 5.833 1.273 1.00 0.00 N ATOM 129 CA SER A 19 0.964 7.172 1.570 1.00 0.00 C ATOM 130 C SER A 19 -0.099 8.203 1.951 1.00 0.00 C ATOM 131 O SER A 19 0.047 9.416 1.785 1.00 0.00 O ATOM 132 CB SER A 19 1.890 7.621 0.428 1.00 0.00 C ATOM 133 OG SER A 19 1.243 7.505 -0.831 1.00 0.00 O ATOM 0 H SER A 19 -0.140 5.829 0.418 1.00 0.00 H new ATOM 0 HA SER A 19 1.567 7.095 2.475 1.00 0.00 H new ATOM 0 HB2 SER A 19 2.196 8.655 0.589 1.00 0.00 H new ATOM 0 HB3 SER A 19 2.797 7.016 0.432 1.00 0.00 H new ATOM 0 HG SER A 19 1.725 6.859 -1.388 1.00 0.00 H new ATOM 139 N GLU A 20 -1.168 7.678 2.535 1.00 0.00 N ATOM 140 CA GLU A 20 -2.315 8.383 3.106 1.00 0.00 C ATOM 141 C GLU A 20 -2.763 7.694 4.420 1.00 0.00 C ATOM 142 O GLU A 20 -2.976 6.476 4.419 1.00 0.00 O ATOM 143 CB GLU A 20 -3.420 8.422 2.043 1.00 0.00 C ATOM 144 CG GLU A 20 -4.648 9.234 2.473 1.00 0.00 C ATOM 145 CD GLU A 20 -5.601 9.497 1.288 1.00 0.00 C ATOM 146 OE1 GLU A 20 -5.997 8.538 0.581 1.00 0.00 O ATOM 147 OE2 GLU A 20 -5.955 10.678 1.044 1.00 0.00 O ATOM 0 H GLU A 20 -1.266 6.667 2.631 1.00 0.00 H new ATOM 0 HA GLU A 20 -2.059 9.408 3.374 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -3.016 8.847 1.124 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -3.730 7.402 1.813 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -5.182 8.698 3.258 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -4.325 10.184 2.899 1.00 0.00 H new ATOM 154 N PRO A 21 -2.861 8.422 5.552 1.00 0.00 N ATOM 155 CA PRO A 21 -3.202 7.856 6.865 1.00 0.00 C ATOM 156 C PRO A 21 -4.679 7.417 6.977 1.00 0.00 C ATOM 157 O PRO A 21 -5.508 7.803 6.144 1.00 0.00 O ATOM 158 CB PRO A 21 -2.869 8.973 7.867 1.00 0.00 C ATOM 159 CG PRO A 21 -3.087 10.251 7.063 1.00 0.00 C ATOM 160 CD PRO A 21 -2.598 9.849 5.675 1.00 0.00 C ATOM 0 HA PRO A 21 -2.641 6.940 7.052 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -3.518 8.934 8.742 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -1.843 8.896 8.227 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -4.135 10.552 7.054 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -2.518 11.088 7.468 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -3.121 10.410 4.900 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -1.535 10.061 5.560 1.00 0.00 H new ATOM 224 N GLU A 27 -7.905 4.488 -1.471 1.00 0.00 N ATOM 225 CA GLU A 27 -7.723 3.249 -2.235 1.00 0.00 C ATOM 226 C GLU A 27 -6.362 2.635 -1.940 1.00 0.00 C ATOM 227 O GLU A 27 -5.292 3.203 -2.178 1.00 0.00 O ATOM 228 CB GLU A 27 -7.902 3.492 -3.746 1.00 0.00 C ATOM 229 CG GLU A 27 -9.346 3.802 -4.177 1.00 0.00 C ATOM 230 CD GLU A 27 -10.345 2.640 -3.962 1.00 0.00 C ATOM 231 OE1 GLU A 27 -9.930 1.469 -3.777 1.00 0.00 O ATOM 232 OE2 GLU A 27 -11.575 2.889 -4.018 1.00 0.00 O ATOM 0 HA GLU A 27 -8.493 2.544 -1.922 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -7.261 4.321 -4.046 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -7.557 2.610 -4.286 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -9.697 4.673 -3.624 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -9.346 4.073 -5.233 1.00 0.00 H new ATOM 239 N CYS A 28 -6.463 1.439 -1.379 1.00 0.00 N ATOM 240 CA CYS A 28 -5.425 0.486 -1.092 1.00 0.00 C ATOM 241 C CYS A 28 -4.697 -0.020 -2.360 1.00 0.00 C ATOM 242 O CYS A 28 -5.071 0.281 -3.500 1.00 0.00 O ATOM 243 CB CYS A 28 -6.163 -0.666 -0.401 1.00 0.00 C ATOM 244 SG CYS A 28 -7.369 -0.267 0.909 1.00 0.00 S ATOM 0 H CYS A 28 -7.374 1.085 -1.087 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.639 0.932 -0.483 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -6.686 -1.234 -1.171 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -5.413 -1.329 0.030 1.00 0.00 H new ATOM 0 HG CYS A 28 -8.421 0.282 0.378 1.00 0.00 H new ATOM 249 N TYR A 29 -3.693 -0.868 -2.150 1.00 0.00 N ATOM 250 CA TYR A 29 -2.912 -1.598 -3.152 1.00 0.00 C ATOM 251 C TYR A 29 -2.652 -3.024 -2.638 1.00 0.00 C ATOM 252 O TYR A 29 -2.709 -3.244 -1.421 1.00 0.00 O ATOM 253 CB TYR A 29 -1.576 -0.868 -3.412 1.00 0.00 C ATOM 254 CG TYR A 29 -1.683 0.547 -3.965 1.00 0.00 C ATOM 255 CD1 TYR A 29 -1.773 0.768 -5.355 1.00 0.00 C ATOM 256 CD2 TYR A 29 -1.665 1.649 -3.085 1.00 0.00 C ATOM 257 CE1 TYR A 29 -1.868 2.079 -5.860 1.00 0.00 C ATOM 258 CE2 TYR A 29 -1.763 2.962 -3.585 1.00 0.00 C ATOM 259 CZ TYR A 29 -1.870 3.180 -4.978 1.00 0.00 C ATOM 260 OH TYR A 29 -1.966 4.444 -5.477 1.00 0.00 O ATOM 0 H TYR A 29 -3.378 -1.081 -1.203 1.00 0.00 H new ATOM 0 HA TYR A 29 -3.465 -1.646 -4.090 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -1.018 -0.830 -2.476 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -0.988 -1.465 -4.109 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -1.769 -0.071 -6.035 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -1.576 1.485 -2.021 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -1.940 2.242 -6.925 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -1.756 3.801 -2.905 1.00 0.00 H new ATOM 0 HH TYR A 29 -1.955 5.089 -4.739 1.00 0.00 H new ATOM 270 N PRO A 30 -2.393 -4.018 -3.509 1.00 0.00 N ATOM 271 CA PRO A 30 -2.142 -5.385 -3.056 1.00 0.00 C ATOM 272 C PRO A 30 -0.938 -5.475 -2.119 1.00 0.00 C ATOM 273 O PRO A 30 0.054 -4.782 -2.303 1.00 0.00 O ATOM 274 CB PRO A 30 -1.899 -6.214 -4.318 1.00 0.00 C ATOM 275 CG PRO A 30 -2.498 -5.374 -5.445 1.00 0.00 C ATOM 276 CD PRO A 30 -2.298 -3.940 -4.960 1.00 0.00 C ATOM 0 HA PRO A 30 -2.993 -5.752 -2.483 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -0.836 -6.393 -4.478 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -2.380 -7.190 -4.251 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -1.990 -5.552 -6.393 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -3.552 -5.603 -5.600 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -1.330 -3.549 -5.272 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -3.058 -3.275 -5.370 1.00 0.00 H new ATOM 284 N GLN A 31 -0.964 -6.409 -1.176 1.00 0.00 N ATOM 285 CA GLN A 31 0.200 -6.794 -0.365 1.00 0.00 C ATOM 286 C GLN A 31 1.181 -7.692 -1.142 1.00 0.00 C ATOM 287 O GLN A 31 2.267 -8.011 -0.664 1.00 0.00 O ATOM 288 CB GLN A 31 -0.272 -7.510 0.916 1.00 0.00 C ATOM 289 CG GLN A 31 -1.121 -6.632 1.851 1.00 0.00 C ATOM 290 CD GLN A 31 -1.691 -7.397 3.049 1.00 0.00 C ATOM 291 OE1 GLN A 31 -1.143 -8.383 3.527 1.00 0.00 O ATOM 292 NE2 GLN A 31 -2.819 -6.985 3.593 1.00 0.00 N ATOM 0 H GLN A 31 -1.807 -6.934 -0.944 1.00 0.00 H new ATOM 0 HA GLN A 31 0.736 -5.881 -0.103 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -0.852 -8.389 0.635 1.00 0.00 H new ATOM 0 HB3 GLN A 31 0.601 -7.866 1.463 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -0.511 -5.805 2.214 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -1.943 -6.197 1.282 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -3.298 -6.167 3.216 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -3.213 -7.484 4.390 1.00 0.00 H new ATOM 301 N ASP A 32 0.841 -8.047 -2.381 1.00 0.00 N ATOM 302 CA ASP A 32 1.809 -8.449 -3.400 1.00 0.00 C ATOM 303 C ASP A 32 2.784 -7.316 -3.727 1.00 0.00 C ATOM 304 O ASP A 32 3.978 -7.521 -3.937 1.00 0.00 O ATOM 305 CB ASP A 32 1.026 -8.849 -4.653 1.00 0.00 C ATOM 306 CG ASP A 32 1.860 -9.704 -5.620 1.00 0.00 C ATOM 307 OD1 ASP A 32 2.255 -10.834 -5.243 1.00 0.00 O ATOM 308 OD2 ASP A 32 2.095 -9.262 -6.770 1.00 0.00 O ATOM 0 H ASP A 32 -0.125 -8.064 -2.708 1.00 0.00 H new ATOM 0 HA ASP A 32 2.403 -9.284 -3.029 1.00 0.00 H new ATOM 0 HB2 ASP A 32 0.135 -9.403 -4.359 1.00 0.00 H new ATOM 0 HB3 ASP A 32 0.687 -7.950 -5.168 1.00 0.00 H new ATOM 313 N TRP A 33 2.245 -6.100 -3.683 1.00 0.00 N ATOM 314 CA TRP A 33 2.919 -4.812 -3.747 1.00 0.00 C ATOM 315 C TRP A 33 3.257 -4.279 -2.355 1.00 0.00 C ATOM 316 O TRP A 33 3.104 -3.100 -2.052 1.00 0.00 O ATOM 317 CB TRP A 33 2.132 -3.792 -4.573 1.00 0.00 C ATOM 318 CG TRP A 33 1.633 -4.144 -5.951 1.00 0.00 C ATOM 319 CD1 TRP A 33 1.701 -5.346 -6.573 1.00 0.00 C ATOM 320 CD2 TRP A 33 0.925 -3.266 -6.882 1.00 0.00 C ATOM 321 NE1 TRP A 33 1.048 -5.285 -7.789 1.00 0.00 N ATOM 322 CE2 TRP A 33 0.528 -4.031 -8.020 1.00 0.00 C ATOM 323 CE3 TRP A 33 0.565 -1.899 -6.873 1.00 0.00 C ATOM 324 CZ2 TRP A 33 -0.227 -3.489 -9.068 1.00 0.00 C ATOM 325 CZ3 TRP A 33 -0.175 -1.339 -7.933 1.00 0.00 C ATOM 326 CH2 TRP A 33 -0.592 -2.134 -9.015 1.00 0.00 C ATOM 0 H TRP A 33 1.236 -5.984 -3.594 1.00 0.00 H new ATOM 0 HA TRP A 33 3.864 -4.975 -4.265 1.00 0.00 H new ATOM 0 HB2 TRP A 33 1.264 -3.500 -3.982 1.00 0.00 H new ATOM 0 HB3 TRP A 33 2.760 -2.907 -4.675 1.00 0.00 H new ATOM 0 HD1 TRP A 33 2.193 -6.222 -6.177 1.00 0.00 H new ATOM 0 HE1 TRP A 33 0.962 -6.070 -8.434 1.00 0.00 H new ATOM 0 HE3 TRP A 33 0.861 -1.276 -6.042 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -0.524 -4.104 -9.905 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -0.424 -0.288 -7.914 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -1.192 -1.704 -9.803 1.00 0.00 H new ATOM 337 N LEU A 34 3.746 -5.193 -1.529 1.00 0.00 N ATOM 338 CA LEU A 34 4.452 -4.987 -0.268 1.00 0.00 C ATOM 339 C LEU A 34 5.701 -5.891 -0.273 1.00 0.00 C ATOM 340 O LEU A 34 5.597 -7.114 -0.167 1.00 0.00 O ATOM 341 CB LEU A 34 3.472 -5.263 0.887 1.00 0.00 C ATOM 342 CG LEU A 34 4.007 -4.853 2.268 1.00 0.00 C ATOM 343 CD1 LEU A 34 3.995 -3.338 2.456 1.00 0.00 C ATOM 344 CD2 LEU A 34 3.136 -5.466 3.367 1.00 0.00 C ATOM 0 H LEU A 34 3.651 -6.186 -1.741 1.00 0.00 H new ATOM 0 HA LEU A 34 4.802 -3.963 -0.136 1.00 0.00 H new ATOM 0 HB2 LEU A 34 2.541 -4.730 0.696 1.00 0.00 H new ATOM 0 HB3 LEU A 34 3.233 -6.326 0.902 1.00 0.00 H new ATOM 0 HG LEU A 34 5.034 -5.214 2.332 1.00 0.00 H new ATOM 0 HD11 LEU A 34 4.381 -3.091 3.445 1.00 0.00 H new ATOM 0 HD12 LEU A 34 4.621 -2.872 1.695 1.00 0.00 H new ATOM 0 HD13 LEU A 34 2.974 -2.968 2.362 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.521 -5.171 4.343 1.00 0.00 H new ATOM 0 HD22 LEU A 34 2.111 -5.111 3.259 1.00 0.00 H new ATOM 0 HD23 LEU A 34 3.155 -6.553 3.283 1.00 0.00 H new ATOM 356 N CYS A 35 6.874 -5.286 -0.471 1.00 0.00 N ATOM 357 CA CYS A 35 8.145 -5.889 -0.847 1.00 0.00 C ATOM 358 C CYS A 35 8.016 -6.760 -2.107 1.00 0.00 C ATOM 359 O CYS A 35 8.163 -7.985 -2.088 1.00 0.00 O ATOM 360 CB CYS A 35 8.738 -6.548 0.375 1.00 0.00 C ATOM 361 SG CYS A 35 10.340 -7.352 0.231 1.00 0.00 S ATOM 0 H CYS A 35 6.961 -4.276 -0.362 1.00 0.00 H new ATOM 0 HA CYS A 35 8.866 -5.136 -1.164 1.00 0.00 H new ATOM 0 HB2 CYS A 35 8.818 -5.789 1.154 1.00 0.00 H new ATOM 0 HB3 CYS A 35 8.025 -7.293 0.728 1.00 0.00 H new ATOM 366 N ASP A 36 7.719 -6.094 -3.226 1.00 0.00 N ATOM 367 CA ASP A 36 7.714 -6.715 -4.559 1.00 0.00 C ATOM 368 C ASP A 36 9.134 -6.774 -5.161 1.00 0.00 C ATOM 369 O ASP A 36 9.370 -7.450 -6.165 1.00 0.00 O ATOM 370 CB ASP A 36 6.760 -5.932 -5.476 1.00 0.00 C ATOM 371 CG ASP A 36 6.515 -6.622 -6.833 1.00 0.00 C ATOM 372 OD1 ASP A 36 6.213 -7.840 -6.864 1.00 0.00 O ATOM 373 OD2 ASP A 36 6.591 -5.935 -7.879 1.00 0.00 O ATOM 0 H ASP A 36 7.474 -5.104 -3.236 1.00 0.00 H new ATOM 0 HA ASP A 36 7.365 -7.744 -4.467 1.00 0.00 H new ATOM 0 HB2 ASP A 36 5.806 -5.798 -4.967 1.00 0.00 H new ATOM 0 HB3 ASP A 36 7.170 -4.937 -5.651 1.00 0.00 H new ATOM 378 N GLY A 37 10.087 -6.054 -4.556 1.00 0.00 N ATOM 379 CA GLY A 37 11.414 -5.779 -5.123 1.00 0.00 C ATOM 380 C GLY A 37 11.449 -4.567 -6.061 1.00 0.00 C ATOM 381 O GLY A 37 12.445 -4.304 -6.742 1.00 0.00 O ATOM 0 H GLY A 37 9.954 -5.636 -3.635 1.00 0.00 H new ATOM 0 HA2 GLY A 37 12.120 -5.616 -4.308 1.00 0.00 H new ATOM 0 HA3 GLY A 37 11.755 -6.659 -5.669 1.00 0.00 H new ATOM 385 N HIS A 38 10.319 -3.871 -6.121 1.00 0.00 N ATOM 386 CA HIS A 38 9.946 -2.742 -6.955 1.00 0.00 C ATOM 387 C HIS A 38 8.995 -1.832 -6.153 1.00 0.00 C ATOM 388 O HIS A 38 7.960 -2.339 -5.711 1.00 0.00 O ATOM 389 CB HIS A 38 9.262 -3.325 -8.195 1.00 0.00 C ATOM 390 CG HIS A 38 8.442 -2.323 -8.968 1.00 0.00 C ATOM 391 ND1 HIS A 38 8.901 -1.353 -9.841 1.00 0.00 N ATOM 392 CD2 HIS A 38 7.109 -2.114 -8.760 1.00 0.00 C ATOM 393 CE1 HIS A 38 7.849 -0.558 -10.142 1.00 0.00 C ATOM 394 NE2 HIS A 38 6.745 -1.018 -9.514 1.00 0.00 N ATOM 0 H HIS A 38 9.546 -4.121 -5.504 1.00 0.00 H new ATOM 0 HA HIS A 38 10.802 -2.139 -7.257 1.00 0.00 H new ATOM 0 HB2 HIS A 38 10.022 -3.744 -8.854 1.00 0.00 H new ATOM 0 HB3 HIS A 38 8.617 -4.149 -7.889 1.00 0.00 H new ATOM 0 HD2 HIS A 38 6.461 -2.698 -8.124 1.00 0.00 H new ATOM 0 HE1 HIS A 38 7.886 0.309 -10.784 1.00 0.00 H new ATOM 0 HE2 HIS A 38 5.807 -0.624 -9.585 1.00 0.00 H new ATOM 403 N PRO A 39 9.304 -0.539 -5.929 1.00 0.00 N ATOM 404 CA PRO A 39 8.411 0.351 -5.197 1.00 0.00 C ATOM 405 C PRO A 39 7.179 0.703 -6.018 1.00 0.00 C ATOM 406 O PRO A 39 7.245 0.811 -7.244 1.00 0.00 O ATOM 407 CB PRO A 39 9.177 1.629 -4.909 1.00 0.00 C ATOM 408 CG PRO A 39 10.510 1.503 -5.657 1.00 0.00 C ATOM 409 CD PRO A 39 10.404 0.220 -6.489 1.00 0.00 C ATOM 0 HA PRO A 39 8.081 -0.145 -4.284 1.00 0.00 H new ATOM 0 HB2 PRO A 39 8.620 2.502 -5.249 1.00 0.00 H new ATOM 0 HB3 PRO A 39 9.341 1.752 -3.838 1.00 0.00 H new ATOM 0 HG2 PRO A 39 10.683 2.369 -6.295 1.00 0.00 H new ATOM 0 HG3 PRO A 39 11.346 1.449 -4.960 1.00 0.00 H new ATOM 0 HD2 PRO A 39 10.222 0.451 -7.539 1.00 0.00 H new ATOM 0 HD3 PRO A 39 11.332 -0.350 -6.444 1.00 0.00 H new ATOM 417 N ASP A 40 6.083 1.013 -5.341 1.00 0.00 N ATOM 418 CA ASP A 40 4.862 1.481 -5.996 1.00 0.00 C ATOM 419 C ASP A 40 4.043 2.403 -5.081 1.00 0.00 C ATOM 420 O ASP A 40 2.942 2.815 -5.448 1.00 0.00 O ATOM 421 CB ASP A 40 4.037 0.278 -6.508 1.00 0.00 C ATOM 422 CG ASP A 40 3.550 0.511 -7.951 1.00 0.00 C ATOM 423 OD1 ASP A 40 2.486 1.142 -8.155 1.00 0.00 O ATOM 424 OD2 ASP A 40 4.247 0.070 -8.899 1.00 0.00 O ATOM 0 H ASP A 40 6.011 0.949 -4.326 1.00 0.00 H new ATOM 0 HA ASP A 40 5.143 2.084 -6.859 1.00 0.00 H new ATOM 0 HB2 ASP A 40 4.644 -0.626 -6.468 1.00 0.00 H new ATOM 0 HB3 ASP A 40 3.180 0.116 -5.854 1.00 0.00 H new ATOM 429 N CYS A 41 4.557 2.750 -3.887 1.00 0.00 N ATOM 430 CA CYS A 41 3.714 3.354 -2.837 1.00 0.00 C ATOM 431 C CYS A 41 3.306 4.829 -3.042 1.00 0.00 C ATOM 432 O CYS A 41 2.898 5.524 -2.112 1.00 0.00 O ATOM 433 CB CYS A 41 4.264 3.084 -1.437 1.00 0.00 C ATOM 434 SG CYS A 41 3.271 2.026 -0.329 1.00 0.00 S ATOM 0 H CYS A 41 5.535 2.626 -3.627 1.00 0.00 H new ATOM 0 HA CYS A 41 2.765 2.828 -2.939 1.00 0.00 H new ATOM 0 HB2 CYS A 41 5.248 2.628 -1.545 1.00 0.00 H new ATOM 0 HB3 CYS A 41 4.411 4.044 -0.943 1.00 0.00 H new ATOM 439 N ASP A 42 3.582 5.346 -4.232 1.00 0.00 N ATOM 440 CA ASP A 42 3.893 6.738 -4.612 1.00 0.00 C ATOM 441 C ASP A 42 4.981 7.445 -3.770 1.00 0.00 C ATOM 442 O ASP A 42 5.440 8.543 -4.089 1.00 0.00 O ATOM 443 CB ASP A 42 2.592 7.546 -4.759 1.00 0.00 C ATOM 444 CG ASP A 42 2.790 8.870 -5.518 1.00 0.00 C ATOM 445 OD1 ASP A 42 3.208 8.834 -6.702 1.00 0.00 O ATOM 446 OD2 ASP A 42 2.482 9.952 -4.958 1.00 0.00 O ATOM 0 H ASP A 42 3.598 4.741 -5.053 1.00 0.00 H new ATOM 0 HA ASP A 42 4.380 6.684 -5.586 1.00 0.00 H new ATOM 0 HB2 ASP A 42 1.852 6.941 -5.282 1.00 0.00 H new ATOM 0 HB3 ASP A 42 2.188 7.758 -3.769 1.00 0.00 H new ATOM 451 N ASP A 43 5.478 6.744 -2.756 1.00 0.00 N ATOM 452 CA ASP A 43 6.651 7.009 -1.932 1.00 0.00 C ATOM 453 C ASP A 43 7.643 5.841 -1.941 1.00 0.00 C ATOM 454 O ASP A 43 8.745 5.928 -1.402 1.00 0.00 O ATOM 455 CB ASP A 43 6.172 7.343 -0.520 1.00 0.00 C ATOM 456 CG ASP A 43 7.142 8.161 0.344 1.00 0.00 C ATOM 457 OD1 ASP A 43 8.017 8.888 -0.185 1.00 0.00 O ATOM 458 OD2 ASP A 43 6.941 8.139 1.581 1.00 0.00 O ATOM 0 H ASP A 43 5.018 5.883 -2.460 1.00 0.00 H new ATOM 0 HA ASP A 43 7.200 7.856 -2.344 1.00 0.00 H new ATOM 0 HB2 ASP A 43 5.234 7.892 -0.597 1.00 0.00 H new ATOM 0 HB3 ASP A 43 5.954 6.409 -0.001 1.00 0.00 H new ATOM 463 N GLY A 44 7.243 4.726 -2.559 1.00 0.00 N ATOM 464 CA GLY A 44 8.000 3.468 -2.498 1.00 0.00 C ATOM 465 C GLY A 44 8.076 2.826 -1.120 1.00 0.00 C ATOM 466 O GLY A 44 8.874 1.919 -0.908 1.00 0.00 O ATOM 0 H GLY A 44 6.389 4.668 -3.114 1.00 0.00 H new ATOM 0 HA2 GLY A 44 7.548 2.756 -3.189 1.00 0.00 H new ATOM 0 HA3 GLY A 44 9.014 3.655 -2.851 1.00 0.00 H new ATOM 470 N ARG A 45 7.225 3.263 -0.191 1.00 0.00 N ATOM 471 CA ARG A 45 7.185 2.795 1.204 1.00 0.00 C ATOM 472 C ARG A 45 6.538 1.423 1.346 1.00 0.00 C ATOM 473 O ARG A 45 6.393 0.915 2.456 1.00 0.00 O ATOM 474 CB ARG A 45 6.607 3.866 2.154 1.00 0.00 C ATOM 475 CG ARG A 45 5.092 4.101 2.035 1.00 0.00 C ATOM 476 CD ARG A 45 4.540 4.986 3.159 1.00 0.00 C ATOM 477 NE ARG A 45 5.002 6.384 3.067 1.00 0.00 N ATOM 478 CZ ARG A 45 4.621 7.393 3.827 1.00 0.00 C ATOM 479 NH1 ARG A 45 3.711 7.272 4.753 1.00 0.00 N ATOM 480 NH2 ARG A 45 5.163 8.559 3.655 1.00 0.00 N ATOM 0 H ARG A 45 6.521 3.974 -0.390 1.00 0.00 H new ATOM 0 HA ARG A 45 8.216 2.647 1.524 1.00 0.00 H new ATOM 0 HB2 ARG A 45 6.834 3.578 3.181 1.00 0.00 H new ATOM 0 HB3 ARG A 45 7.120 4.809 1.967 1.00 0.00 H new ATOM 0 HG2 ARG A 45 4.875 4.565 1.073 1.00 0.00 H new ATOM 0 HG3 ARG A 45 4.577 3.140 2.049 1.00 0.00 H new ATOM 0 HD2 ARG A 45 3.451 4.966 3.129 1.00 0.00 H new ATOM 0 HD3 ARG A 45 4.840 4.572 4.122 1.00 0.00 H new ATOM 0 HE ARG A 45 5.687 6.592 2.340 1.00 0.00 H new ATOM 0 HH11 ARG A 45 3.263 6.370 4.913 1.00 0.00 H new ATOM 0 HH12 ARG A 45 3.447 8.080 5.317 1.00 0.00 H new ATOM 0 HH21 ARG A 45 5.876 8.689 2.938 1.00 0.00 H new ATOM 0 HH22 ARG A 45 4.876 9.346 4.237 1.00 0.00 H new ATOM 494 N ASP A 46 6.194 0.805 0.217 1.00 0.00 N ATOM 495 CA ASP A 46 5.845 -0.590 0.140 1.00 0.00 C ATOM 496 C ASP A 46 7.079 -1.472 0.208 1.00 0.00 C ATOM 497 O ASP A 46 7.032 -2.603 0.694 1.00 0.00 O ATOM 498 CB ASP A 46 5.105 -0.898 -1.158 1.00 0.00 C ATOM 499 CG ASP A 46 5.852 -0.510 -2.437 1.00 0.00 C ATOM 500 OD1 ASP A 46 6.292 0.661 -2.552 1.00 0.00 O ATOM 501 OD2 ASP A 46 5.970 -1.368 -3.336 1.00 0.00 O ATOM 0 H ASP A 46 6.153 1.282 -0.684 1.00 0.00 H new ATOM 0 HA ASP A 46 5.199 -0.801 0.993 1.00 0.00 H new ATOM 0 HB2 ASP A 46 4.889 -1.966 -1.191 1.00 0.00 H new ATOM 0 HB3 ASP A 46 4.146 -0.380 -1.144 1.00 0.00 H new ATOM 506 N GLU A 47 8.193 -0.943 -0.286 1.00 0.00 N ATOM 507 CA GLU A 47 9.459 -1.652 -0.248 1.00 0.00 C ATOM 508 C GLU A 47 10.130 -1.587 1.121 1.00 0.00 C ATOM 509 O GLU A 47 10.847 -2.504 1.530 1.00 0.00 O ATOM 510 CB GLU A 47 10.392 -1.032 -1.280 1.00 0.00 C ATOM 511 CG GLU A 47 9.933 -1.386 -2.684 1.00 0.00 C ATOM 512 CD GLU A 47 10.464 -2.767 -3.084 1.00 0.00 C ATOM 513 OE1 GLU A 47 11.655 -2.871 -3.464 1.00 0.00 O ATOM 514 OE2 GLU A 47 9.693 -3.751 -3.007 1.00 0.00 O ATOM 0 H GLU A 47 8.241 -0.021 -0.719 1.00 0.00 H new ATOM 0 HA GLU A 47 9.258 -2.701 -0.464 1.00 0.00 H new ATOM 0 HB2 GLU A 47 10.412 0.051 -1.159 1.00 0.00 H new ATOM 0 HB3 GLU A 47 11.410 -1.389 -1.122 1.00 0.00 H new ATOM 0 HG2 GLU A 47 8.844 -1.380 -2.730 1.00 0.00 H new ATOM 0 HG3 GLU A 47 10.286 -0.634 -3.390 1.00 0.00 H new ATOM 521 N TRP A 48 9.920 -0.464 1.806 1.00 0.00 N ATOM 522 CA TRP A 48 10.712 -0.020 2.944 1.00 0.00 C ATOM 523 C TRP A 48 10.629 -0.981 4.122 1.00 0.00 C ATOM 524 O TRP A 48 9.607 -1.139 4.796 1.00 0.00 O ATOM 525 CB TRP A 48 10.330 1.378 3.403 1.00 0.00 C ATOM 526 CG TRP A 48 10.507 2.526 2.464 1.00 0.00 C ATOM 527 CD1 TRP A 48 10.904 2.509 1.172 1.00 0.00 C ATOM 528 CD2 TRP A 48 10.185 3.906 2.764 1.00 0.00 C ATOM 529 NE1 TRP A 48 10.742 3.773 0.627 1.00 0.00 N ATOM 530 CE2 TRP A 48 10.313 4.685 1.578 1.00 0.00 C ATOM 531 CE3 TRP A 48 9.731 4.539 3.934 1.00 0.00 C ATOM 532 CZ2 TRP A 48 9.983 6.051 1.563 1.00 0.00 C ATOM 533 CZ3 TRP A 48 9.434 5.915 3.939 1.00 0.00 C ATOM 534 CH2 TRP A 48 9.560 6.667 2.756 1.00 0.00 C ATOM 0 H TRP A 48 9.166 0.182 1.573 1.00 0.00 H new ATOM 0 HA TRP A 48 11.742 0.000 2.588 1.00 0.00 H new ATOM 0 HB2 TRP A 48 9.280 1.352 3.696 1.00 0.00 H new ATOM 0 HB3 TRP A 48 10.906 1.597 4.302 1.00 0.00 H new ATOM 0 HD1 TRP A 48 11.287 1.646 0.647 1.00 0.00 H new ATOM 0 HE1 TRP A 48 10.917 4.003 -0.351 1.00 0.00 H new ATOM 0 HE3 TRP A 48 9.609 3.963 4.839 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 10.053 6.621 0.648 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 9.109 6.394 4.851 1.00 0.00 H new ATOM 0 HH2 TRP A 48 9.331 7.722 2.764 1.00 0.00 H new ATOM 545 N GLY A 49 11.762 -1.627 4.340 1.00 0.00 N ATOM 546 CA GLY A 49 11.992 -2.606 5.395 1.00 0.00 C ATOM 547 C GLY A 49 11.333 -3.970 5.147 1.00 0.00 C ATOM 548 O GLY A 49 11.507 -4.873 5.967 1.00 0.00 O ATOM 0 H GLY A 49 12.587 -1.478 3.760 1.00 0.00 H new ATOM 0 HA2 GLY A 49 13.066 -2.751 5.512 1.00 0.00 H new ATOM 0 HA3 GLY A 49 11.620 -2.202 6.337 1.00 0.00 H new ATOM 552 N CYS A 50 10.600 -4.142 4.033 1.00 0.00 N ATOM 553 CA CYS A 50 9.896 -5.350 3.600 1.00 0.00 C ATOM 554 C CYS A 50 9.022 -6.063 4.669 1.00 0.00 C ATOM 555 O CYS A 50 8.668 -7.237 4.532 1.00 0.00 O ATOM 556 CB CYS A 50 10.987 -6.186 2.913 1.00 0.00 C ATOM 557 SG CYS A 50 10.640 -7.809 2.180 1.00 0.00 S ATOM 0 H CYS A 50 10.479 -3.380 3.366 1.00 0.00 H new ATOM 0 HA CYS A 50 9.086 -5.121 2.908 1.00 0.00 H new ATOM 0 HB2 CYS A 50 11.404 -5.566 2.119 1.00 0.00 H new ATOM 0 HB3 CYS A 50 11.777 -6.336 3.649 1.00 0.00 H new ATOM 562 N GLY A 51 8.626 -5.337 5.721 1.00 0.00 N ATOM 563 CA GLY A 51 7.803 -5.811 6.847 1.00 0.00 C ATOM 564 C GLY A 51 7.678 -4.786 7.973 1.00 0.00 C ATOM 565 O GLY A 51 8.587 -4.730 8.831 1.00 0.00 O ATOM 0 H GLY A 51 8.882 -4.354 5.818 1.00 0.00 H new ATOM 0 HA2 GLY A 51 6.808 -6.062 6.481 1.00 0.00 H new ATOM 0 HA3 GLY A 51 8.237 -6.728 7.245 1.00 0.00 H new