USER MOD reduce.3.24.130724 H: found=0, std=0, add=319, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 316 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 Set 1.1: A 48 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 49 SER OG : rot 13:sc= 0.0486 USER MOD Set 2.1: A 31 TYR OH : rot 68:sc= 0.0302 USER MOD Set 2.2: A 47 GLN : amide:sc= -0.914 X(o=-0.88,f=-0.91) USER MOD Set 3.1: A 7 THR OG1 : rot 97:sc= 0.41 USER MOD Set 3.2: A 10 THR OG1 : rot 127:sc= 0.457 USER MOD Single : A 1 ASN : amide:sc= 0.427 K(o=0.43,f=-6.1!) USER MOD Single : A 1 ASN N :NH3+ 150:sc= 1.68 (180deg=1.47) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.0399 USER MOD Single : A 16 SER OG : rot 130:sc= 0.00133 USER MOD Single : A 17 ASN : amide:sc= -0.0735 K(o=-0.073,f=-1.3!) USER MOD Single : A 18 THR OG1 : rot 180:sc=-0.00147 USER MOD Single : A 21 THR OG1 : rot 87:sc= 0.587 USER MOD Single : A 22 THR OG1 : rot 73:sc= 1.24 USER MOD Single : A 24 THR OG1 : rot -81:sc= 1.16 USER MOD Single : A 25 THR OG1 : rot -60:sc= 1.31 USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 THR OG1 : rot 39:sc= 0.0972 USER MOD Single : A 30 CYS SG : rot -3:sc= 0.272 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0.00174 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 44 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -8.933 7.512 -4.632 1.00 0.00 N ATOM 2 CA ASN A 1 -7.781 7.081 -5.444 1.00 0.00 C ATOM 3 C ASN A 1 -6.545 7.020 -4.535 1.00 0.00 C ATOM 4 O ASN A 1 -6.570 7.644 -3.481 1.00 0.00 O ATOM 5 CB ASN A 1 -7.610 7.999 -6.667 1.00 0.00 C ATOM 6 CG ASN A 1 -6.684 9.169 -6.358 1.00 0.00 C ATOM 7 OD1 ASN A 1 -5.475 8.983 -6.300 1.00 0.00 O ATOM 8 ND2 ASN A 1 -7.213 10.352 -6.109 1.00 0.00 N ATOM 0 H1 ASN A 1 -9.604 8.035 -5.231 1.00 0.00 H new ATOM 0 H2 ASN A 1 -9.406 6.678 -4.230 1.00 0.00 H new ATOM 0 H3 ASN A 1 -8.604 8.128 -3.862 1.00 0.00 H new ATOM 0 HA ASN A 1 -7.939 6.083 -5.853 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -7.207 7.425 -7.501 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -8.584 8.376 -6.980 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -6.612 11.138 -5.861 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -8.223 10.481 -6.164 1.00 0.00 H new ATOM 15 N PRO A 2 -5.463 6.299 -4.877 1.00 0.00 N ATOM 16 CA PRO A 2 -4.349 6.058 -3.951 1.00 0.00 C ATOM 17 C PRO A 2 -3.592 7.313 -3.496 1.00 0.00 C ATOM 18 O PRO A 2 -3.045 7.319 -2.396 1.00 0.00 O ATOM 19 CB PRO A 2 -3.447 5.043 -4.661 1.00 0.00 C ATOM 20 CG PRO A 2 -3.780 5.220 -6.138 1.00 0.00 C ATOM 21 CD PRO A 2 -5.263 5.572 -6.119 1.00 0.00 C ATOM 0 HA PRO A 2 -4.733 5.679 -3.004 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -2.393 5.239 -4.464 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -3.650 4.026 -4.326 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -3.184 6.011 -6.594 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -3.589 4.310 -6.706 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -5.535 6.182 -6.981 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -5.882 4.675 -6.155 1.00 0.00 H new ATOM 29 N GLU A 3 -3.583 8.393 -4.274 1.00 0.00 N ATOM 30 CA GLU A 3 -2.942 9.642 -3.887 1.00 0.00 C ATOM 31 C GLU A 3 -3.740 10.291 -2.749 1.00 0.00 C ATOM 32 O GLU A 3 -3.160 10.902 -1.851 1.00 0.00 O ATOM 33 CB GLU A 3 -2.834 10.526 -5.141 1.00 0.00 C ATOM 34 CG GLU A 3 -1.731 11.589 -5.074 1.00 0.00 C ATOM 35 CD GLU A 3 -1.451 12.151 -6.478 1.00 0.00 C ATOM 36 OE1 GLU A 3 -2.279 12.925 -7.021 1.00 0.00 O ATOM 37 OE2 GLU A 3 -0.464 11.719 -7.117 1.00 0.00 O ATOM 0 H GLU A 3 -4.023 8.424 -5.194 1.00 0.00 H new ATOM 0 HA GLU A 3 -1.934 9.483 -3.503 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -2.654 9.888 -6.006 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -3.791 11.022 -5.304 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -2.032 12.395 -4.405 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -0.821 11.154 -4.660 1.00 0.00 H new ATOM 44 N ASP A 4 -5.058 10.069 -2.744 1.00 0.00 N ATOM 45 CA ASP A 4 -6.032 10.537 -1.759 1.00 0.00 C ATOM 46 C ASP A 4 -5.951 9.744 -0.453 1.00 0.00 C ATOM 47 O ASP A 4 -6.437 10.208 0.576 1.00 0.00 O ATOM 48 CB ASP A 4 -7.450 10.336 -2.326 1.00 0.00 C ATOM 49 CG ASP A 4 -8.365 11.558 -2.321 1.00 0.00 C ATOM 50 OD1 ASP A 4 -8.226 12.485 -1.493 1.00 0.00 O ATOM 51 OD2 ASP A 4 -9.306 11.549 -3.147 1.00 0.00 O ATOM 0 H ASP A 4 -5.501 9.519 -3.480 1.00 0.00 H new ATOM 0 HA ASP A 4 -5.814 11.585 -1.555 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -7.360 9.982 -3.353 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -7.936 9.544 -1.757 1.00 0.00 H new ATOM 56 N TRP A 5 -5.390 8.531 -0.493 1.00 0.00 N ATOM 57 CA TRP A 5 -5.400 7.586 0.625 1.00 0.00 C ATOM 58 C TRP A 5 -4.038 7.495 1.323 1.00 0.00 C ATOM 59 O TRP A 5 -3.873 6.687 2.237 1.00 0.00 O ATOM 60 CB TRP A 5 -5.906 6.225 0.139 1.00 0.00 C ATOM 61 CG TRP A 5 -7.300 6.238 -0.398 1.00 0.00 C ATOM 62 CD1 TRP A 5 -8.338 6.950 0.093 1.00 0.00 C ATOM 63 CD2 TRP A 5 -7.822 5.521 -1.544 1.00 0.00 C ATOM 64 NE1 TRP A 5 -9.449 6.755 -0.698 1.00 0.00 N ATOM 65 CE2 TRP A 5 -9.182 5.886 -1.735 1.00 0.00 C ATOM 66 CE3 TRP A 5 -7.256 4.607 -2.447 1.00 0.00 C ATOM 67 CZ2 TRP A 5 -9.933 5.386 -2.807 1.00 0.00 C ATOM 68 CZ3 TRP A 5 -7.990 4.093 -3.532 1.00 0.00 C ATOM 69 CH2 TRP A 5 -9.329 4.493 -3.713 1.00 0.00 C ATOM 0 H TRP A 5 -4.908 8.174 -1.318 1.00 0.00 H new ATOM 0 HA TRP A 5 -6.087 7.954 1.387 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -5.235 5.858 -0.637 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -5.855 5.516 0.966 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -8.302 7.577 0.972 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -10.354 7.197 -0.537 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -6.233 4.291 -2.306 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -10.963 5.682 -2.937 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -7.531 3.398 -4.220 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -9.895 4.113 -4.551 1.00 0.00 H new ATOM 80 N PHE A 6 -3.059 8.266 0.842 1.00 0.00 N ATOM 81 CA PHE A 6 -1.656 8.255 1.244 1.00 0.00 C ATOM 82 C PHE A 6 -1.528 8.491 2.761 1.00 0.00 C ATOM 83 O PHE A 6 -2.019 9.516 3.239 1.00 0.00 O ATOM 84 CB PHE A 6 -0.953 9.366 0.441 1.00 0.00 C ATOM 85 CG PHE A 6 0.563 9.396 0.518 1.00 0.00 C ATOM 86 CD1 PHE A 6 1.295 8.304 0.028 1.00 0.00 C ATOM 87 CD2 PHE A 6 1.253 10.516 1.022 1.00 0.00 C ATOM 88 CE1 PHE A 6 2.698 8.297 0.080 1.00 0.00 C ATOM 89 CE2 PHE A 6 2.662 10.520 1.056 1.00 0.00 C ATOM 90 CZ PHE A 6 3.386 9.403 0.600 1.00 0.00 C ATOM 0 H PHE A 6 -3.240 8.958 0.115 1.00 0.00 H new ATOM 0 HA PHE A 6 -1.194 7.289 1.038 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -1.240 9.266 -0.606 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.332 10.328 0.785 1.00 0.00 H new ATOM 0 HD1 PHE A 6 0.773 7.458 -0.394 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.702 11.372 1.383 1.00 0.00 H new ATOM 0 HE1 PHE A 6 3.247 7.440 -0.280 1.00 0.00 H new ATOM 0 HE2 PHE A 6 3.188 11.384 1.434 1.00 0.00 H new ATOM 0 HZ PHE A 6 4.465 9.397 0.650 1.00 0.00 H new ATOM 100 N THR A 7 -0.862 7.613 3.522 1.00 0.00 N ATOM 101 CA THR A 7 -0.531 7.864 4.931 1.00 0.00 C ATOM 102 C THR A 7 0.985 7.741 5.134 1.00 0.00 C ATOM 103 O THR A 7 1.475 6.641 5.419 1.00 0.00 O ATOM 104 CB THR A 7 -1.348 6.982 5.897 1.00 0.00 C ATOM 105 OG1 THR A 7 -1.088 5.600 5.770 1.00 0.00 O ATOM 106 CG2 THR A 7 -2.849 7.183 5.731 1.00 0.00 C ATOM 0 H THR A 7 -0.538 6.709 3.179 1.00 0.00 H new ATOM 0 HA THR A 7 -0.820 8.885 5.180 1.00 0.00 H new ATOM 0 HB THR A 7 -1.023 7.311 6.884 1.00 0.00 H new ATOM 0 HG1 THR A 7 -0.429 5.328 6.443 1.00 0.00 H new ATOM 0 HG21 THR A 7 -3.382 6.541 6.432 1.00 0.00 H new ATOM 0 HG22 THR A 7 -3.101 8.225 5.930 1.00 0.00 H new ATOM 0 HG23 THR A 7 -3.140 6.927 4.712 1.00 0.00 H new ATOM 114 N PRO A 8 1.752 8.836 4.990 1.00 0.00 N ATOM 115 CA PRO A 8 3.204 8.797 5.107 1.00 0.00 C ATOM 116 C PRO A 8 3.639 8.434 6.530 1.00 0.00 C ATOM 117 O PRO A 8 4.716 7.874 6.714 1.00 0.00 O ATOM 118 CB PRO A 8 3.688 10.188 4.686 1.00 0.00 C ATOM 119 CG PRO A 8 2.487 11.097 4.944 1.00 0.00 C ATOM 120 CD PRO A 8 1.290 10.187 4.718 1.00 0.00 C ATOM 0 HA PRO A 8 3.642 8.026 4.473 1.00 0.00 H new ATOM 0 HB2 PRO A 8 4.556 10.500 5.267 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.983 10.206 3.637 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.499 11.498 5.957 1.00 0.00 H new ATOM 0 HG3 PRO A 8 2.476 11.949 4.264 1.00 0.00 H new ATOM 0 HD2 PRO A 8 0.466 10.457 5.378 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.922 10.274 3.696 1.00 0.00 H new ATOM 128 N ASP A 9 2.777 8.672 7.525 1.00 0.00 N ATOM 129 CA ASP A 9 2.989 8.440 8.954 1.00 0.00 C ATOM 130 C ASP A 9 3.204 6.965 9.307 1.00 0.00 C ATOM 131 O ASP A 9 3.517 6.629 10.453 1.00 0.00 O ATOM 132 CB ASP A 9 1.763 8.969 9.711 1.00 0.00 C ATOM 133 CG ASP A 9 1.613 10.480 9.583 1.00 0.00 C ATOM 134 OD1 ASP A 9 2.589 11.212 9.850 1.00 0.00 O ATOM 135 OD2 ASP A 9 0.518 10.953 9.198 1.00 0.00 O ATOM 0 H ASP A 9 1.851 9.058 7.338 1.00 0.00 H new ATOM 0 HA ASP A 9 3.902 8.962 9.241 1.00 0.00 H new ATOM 0 HB2 ASP A 9 0.865 8.483 9.329 1.00 0.00 H new ATOM 0 HB3 ASP A 9 1.846 8.702 10.765 1.00 0.00 H new ATOM 140 N THR A 10 3.022 6.069 8.339 1.00 0.00 N ATOM 141 CA THR A 10 3.244 4.642 8.470 1.00 0.00 C ATOM 142 C THR A 10 4.099 4.090 7.324 1.00 0.00 C ATOM 143 O THR A 10 4.514 2.929 7.388 1.00 0.00 O ATOM 144 CB THR A 10 1.876 3.938 8.571 1.00 0.00 C ATOM 145 OG1 THR A 10 0.927 4.506 7.681 1.00 0.00 O ATOM 146 CG2 THR A 10 1.325 4.038 9.993 1.00 0.00 C ATOM 0 H THR A 10 2.703 6.334 7.407 1.00 0.00 H new ATOM 0 HA THR A 10 3.812 4.445 9.379 1.00 0.00 H new ATOM 0 HB THR A 10 2.036 2.894 8.302 1.00 0.00 H new ATOM 0 HG1 THR A 10 0.532 3.799 7.129 1.00 0.00 H new ATOM 0 HG21 THR A 10 0.359 3.536 10.045 1.00 0.00 H new ATOM 0 HG22 THR A 10 2.019 3.563 10.686 1.00 0.00 H new ATOM 0 HG23 THR A 10 1.203 5.087 10.263 1.00 0.00 H new ATOM 154 N CYS A 11 4.413 4.879 6.291 1.00 0.00 N ATOM 155 CA CYS A 11 4.889 4.368 5.016 1.00 0.00 C ATOM 156 C CYS A 11 6.324 4.810 4.772 1.00 0.00 C ATOM 157 O CYS A 11 6.621 6.002 4.728 1.00 0.00 O ATOM 158 CB CYS A 11 3.969 4.849 3.900 1.00 0.00 C ATOM 159 SG CYS A 11 4.060 3.897 2.362 1.00 0.00 S ATOM 0 H CYS A 11 4.341 5.896 6.324 1.00 0.00 H new ATOM 0 HA CYS A 11 4.875 3.278 5.034 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.941 4.826 4.263 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.206 5.890 3.679 1.00 0.00 H new ATOM 164 N ALA A 12 7.215 3.845 4.548 1.00 0.00 N ATOM 165 CA ALA A 12 8.623 4.057 4.265 1.00 0.00 C ATOM 166 C ALA A 12 8.817 4.274 2.758 1.00 0.00 C ATOM 167 O ALA A 12 9.764 3.747 2.167 1.00 0.00 O ATOM 168 CB ALA A 12 9.412 2.856 4.800 1.00 0.00 C ATOM 0 H ALA A 12 6.960 2.858 4.561 1.00 0.00 H new ATOM 0 HA ALA A 12 8.997 4.952 4.763 1.00 0.00 H new ATOM 0 HB1 ALA A 12 10.473 2.998 4.596 1.00 0.00 H new ATOM 0 HB2 ALA A 12 9.258 2.769 5.876 1.00 0.00 H new ATOM 0 HB3 ALA A 12 9.067 1.946 4.309 1.00 0.00 H new ATOM 174 N TYR A 13 7.871 4.977 2.129 1.00 0.00 N ATOM 175 CA TYR A 13 7.951 5.475 0.773 1.00 0.00 C ATOM 176 C TYR A 13 7.488 6.915 0.791 1.00 0.00 C ATOM 177 O TYR A 13 6.507 7.235 1.464 1.00 0.00 O ATOM 178 CB TYR A 13 7.069 4.666 -0.185 1.00 0.00 C ATOM 179 CG TYR A 13 7.558 3.246 -0.328 1.00 0.00 C ATOM 180 CD1 TYR A 13 8.720 3.002 -1.079 1.00 0.00 C ATOM 181 CD2 TYR A 13 6.945 2.203 0.390 1.00 0.00 C ATOM 182 CE1 TYR A 13 9.306 1.729 -1.070 1.00 0.00 C ATOM 183 CE2 TYR A 13 7.532 0.927 0.406 1.00 0.00 C ATOM 184 CZ TYR A 13 8.746 0.699 -0.283 1.00 0.00 C ATOM 185 OH TYR A 13 9.406 -0.484 -0.140 1.00 0.00 O ATOM 0 H TYR A 13 6.990 5.220 2.582 1.00 0.00 H new ATOM 0 HA TYR A 13 8.978 5.387 0.418 1.00 0.00 H new ATOM 0 HB2 TYR A 13 6.042 4.662 0.181 1.00 0.00 H new ATOM 0 HB3 TYR A 13 7.057 5.147 -1.163 1.00 0.00 H new ATOM 0 HD1 TYR A 13 9.162 3.796 -1.663 1.00 0.00 H new ATOM 0 HD2 TYR A 13 6.026 2.383 0.927 1.00 0.00 H new ATOM 0 HE1 TYR A 13 10.186 1.536 -1.665 1.00 0.00 H new ATOM 0 HE2 TYR A 13 7.057 0.120 0.944 1.00 0.00 H new ATOM 0 HH TYR A 13 8.884 -1.083 0.434 1.00 0.00 H new ATOM 195 N GLY A 14 8.160 7.768 0.027 1.00 0.00 N ATOM 196 CA GLY A 14 7.808 9.168 -0.096 1.00 0.00 C ATOM 197 C GLY A 14 7.071 9.451 -1.398 1.00 0.00 C ATOM 198 O GLY A 14 7.291 10.506 -1.993 1.00 0.00 O ATOM 0 H GLY A 14 8.972 7.499 -0.528 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.183 9.462 0.747 1.00 0.00 H new ATOM 0 HA3 GLY A 14 8.712 9.776 -0.050 1.00 0.00 H new ATOM 202 N ASP A 15 6.282 8.497 -1.905 1.00 0.00 N ATOM 203 CA ASP A 15 5.394 8.704 -3.044 1.00 0.00 C ATOM 204 C ASP A 15 4.226 7.745 -2.939 1.00 0.00 C ATOM 205 O ASP A 15 4.422 6.573 -2.608 1.00 0.00 O ATOM 206 CB ASP A 15 6.082 8.412 -4.381 1.00 0.00 C ATOM 207 CG ASP A 15 7.003 9.517 -4.861 1.00 0.00 C ATOM 208 OD1 ASP A 15 6.542 10.664 -5.061 1.00 0.00 O ATOM 209 OD2 ASP A 15 8.192 9.209 -5.099 1.00 0.00 O ATOM 0 H ASP A 15 6.245 7.550 -1.528 1.00 0.00 H new ATOM 0 HA ASP A 15 5.084 9.749 -3.019 1.00 0.00 H new ATOM 0 HB2 ASP A 15 6.657 7.491 -4.287 1.00 0.00 H new ATOM 0 HB3 ASP A 15 5.319 8.236 -5.139 1.00 0.00 H new ATOM 214 N SER A 16 3.033 8.218 -3.290 1.00 0.00 N ATOM 215 CA SER A 16 1.802 7.443 -3.216 1.00 0.00 C ATOM 216 C SER A 16 1.790 6.286 -4.221 1.00 0.00 C ATOM 217 O SER A 16 1.278 5.208 -3.912 1.00 0.00 O ATOM 218 CB SER A 16 0.623 8.411 -3.396 1.00 0.00 C ATOM 219 OG SER A 16 0.754 9.127 -4.617 1.00 0.00 O ATOM 0 H SER A 16 2.894 9.166 -3.639 1.00 0.00 H new ATOM 0 HA SER A 16 1.719 6.961 -2.242 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.315 7.857 -3.391 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.586 9.109 -2.560 1.00 0.00 H new ATOM 0 HG SER A 16 -0.086 9.073 -5.120 1.00 0.00 H new ATOM 225 N ASN A 17 2.384 6.482 -5.403 1.00 0.00 N ATOM 226 CA ASN A 17 2.506 5.453 -6.427 1.00 0.00 C ATOM 227 C ASN A 17 3.573 4.462 -5.999 1.00 0.00 C ATOM 228 O ASN A 17 3.285 3.277 -5.951 1.00 0.00 O ATOM 229 CB ASN A 17 2.800 6.091 -7.791 1.00 0.00 C ATOM 230 CG ASN A 17 2.459 5.185 -8.970 1.00 0.00 C ATOM 231 OD1 ASN A 17 1.755 4.188 -8.859 1.00 0.00 O ATOM 232 ND2 ASN A 17 2.914 5.563 -10.149 1.00 0.00 N ATOM 0 H ASN A 17 2.798 7.374 -5.674 1.00 0.00 H new ATOM 0 HA ASN A 17 1.567 4.910 -6.538 1.00 0.00 H new ATOM 0 HB2 ASN A 17 2.234 7.018 -7.880 1.00 0.00 H new ATOM 0 HB3 ASN A 17 3.856 6.356 -7.840 1.00 0.00 H new ATOM 0 HD21 ASN A 17 2.681 5.023 -10.983 1.00 0.00 H new ATOM 0 HD22 ASN A 17 3.499 6.395 -10.227 1.00 0.00 H new ATOM 239 N THR A 18 4.768 4.908 -5.596 1.00 0.00 N ATOM 240 CA THR A 18 5.806 3.983 -5.139 1.00 0.00 C ATOM 241 C THR A 18 5.312 3.128 -3.956 1.00 0.00 C ATOM 242 O THR A 18 5.620 1.933 -3.903 1.00 0.00 O ATOM 243 CB THR A 18 7.107 4.747 -4.829 1.00 0.00 C ATOM 244 OG1 THR A 18 7.413 5.646 -5.890 1.00 0.00 O ATOM 245 CG2 THR A 18 8.306 3.808 -4.673 1.00 0.00 C ATOM 0 H THR A 18 5.037 5.892 -5.577 1.00 0.00 H new ATOM 0 HA THR A 18 6.032 3.282 -5.942 1.00 0.00 H new ATOM 0 HB THR A 18 6.937 5.277 -3.892 1.00 0.00 H new ATOM 0 HG1 THR A 18 8.241 6.128 -5.682 1.00 0.00 H new ATOM 0 HG21 THR A 18 9.200 4.392 -4.455 1.00 0.00 H new ATOM 0 HG22 THR A 18 8.119 3.112 -3.855 1.00 0.00 H new ATOM 0 HG23 THR A 18 8.454 3.250 -5.598 1.00 0.00 H new ATOM 253 N ALA A 19 4.505 3.704 -3.054 1.00 0.00 N ATOM 254 CA ALA A 19 3.798 2.971 -2.016 1.00 0.00 C ATOM 255 C ALA A 19 2.859 1.934 -2.642 1.00 0.00 C ATOM 256 O ALA A 19 3.127 0.744 -2.503 1.00 0.00 O ATOM 257 CB ALA A 19 3.055 3.936 -1.088 1.00 0.00 C ATOM 0 H ALA A 19 4.328 4.708 -3.032 1.00 0.00 H new ATOM 0 HA ALA A 19 4.521 2.430 -1.406 1.00 0.00 H new ATOM 0 HB1 ALA A 19 2.532 3.370 -0.318 1.00 0.00 H new ATOM 0 HB2 ALA A 19 3.770 4.612 -0.619 1.00 0.00 H new ATOM 0 HB3 ALA A 19 2.334 4.514 -1.666 1.00 0.00 H new ATOM 263 N TRP A 20 1.793 2.359 -3.339 1.00 0.00 N ATOM 264 CA TRP A 20 0.778 1.485 -3.934 1.00 0.00 C ATOM 265 C TRP A 20 1.422 0.353 -4.728 1.00 0.00 C ATOM 266 O TRP A 20 1.100 -0.815 -4.522 1.00 0.00 O ATOM 267 CB TRP A 20 -0.163 2.305 -4.835 1.00 0.00 C ATOM 268 CG TRP A 20 -1.185 1.509 -5.594 1.00 0.00 C ATOM 269 CD1 TRP A 20 -0.988 0.937 -6.800 1.00 0.00 C ATOM 270 CD2 TRP A 20 -2.562 1.193 -5.242 1.00 0.00 C ATOM 271 NE1 TRP A 20 -2.138 0.294 -7.213 1.00 0.00 N ATOM 272 CE2 TRP A 20 -3.143 0.402 -6.275 1.00 0.00 C ATOM 273 CE3 TRP A 20 -3.386 1.524 -4.155 1.00 0.00 C ATOM 274 CZ2 TRP A 20 -4.476 -0.044 -6.215 1.00 0.00 C ATOM 275 CZ3 TRP A 20 -4.736 1.123 -4.103 1.00 0.00 C ATOM 276 CH2 TRP A 20 -5.277 0.322 -5.122 1.00 0.00 C ATOM 0 H TRP A 20 1.611 3.349 -3.507 1.00 0.00 H new ATOM 0 HA TRP A 20 0.197 1.039 -3.127 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -0.683 3.037 -4.217 1.00 0.00 H new ATOM 0 HB3 TRP A 20 0.442 2.863 -5.550 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -0.066 0.976 -7.360 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -2.232 -0.199 -8.101 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -2.976 2.100 -3.339 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -4.879 -0.663 -7.003 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -5.357 1.433 -3.276 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -6.303 -0.010 -5.065 1.00 0.00 H new ATOM 287 N THR A 21 2.330 0.688 -5.636 1.00 0.00 N ATOM 288 CA THR A 21 3.046 -0.235 -6.485 1.00 0.00 C ATOM 289 C THR A 21 3.806 -1.255 -5.633 1.00 0.00 C ATOM 290 O THR A 21 3.636 -2.450 -5.865 1.00 0.00 O ATOM 291 CB THR A 21 3.907 0.582 -7.457 1.00 0.00 C ATOM 292 OG1 THR A 21 3.073 1.480 -8.160 1.00 0.00 O ATOM 293 CG2 THR A 21 4.554 -0.289 -8.518 1.00 0.00 C ATOM 0 H THR A 21 2.594 1.659 -5.803 1.00 0.00 H new ATOM 0 HA THR A 21 2.375 -0.839 -7.095 1.00 0.00 H new ATOM 0 HB THR A 21 4.673 1.079 -6.862 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.970 2.305 -7.641 1.00 0.00 H new ATOM 0 HG21 THR A 21 5.153 0.333 -9.183 1.00 0.00 H new ATOM 0 HG22 THR A 21 5.194 -1.030 -8.040 1.00 0.00 H new ATOM 0 HG23 THR A 21 3.780 -0.796 -9.095 1.00 0.00 H new ATOM 301 N THR A 22 4.553 -0.849 -4.601 1.00 0.00 N ATOM 302 CA THR A 22 5.168 -1.817 -3.694 1.00 0.00 C ATOM 303 C THR A 22 4.099 -2.697 -3.043 1.00 0.00 C ATOM 304 O THR A 22 4.203 -3.919 -3.087 1.00 0.00 O ATOM 305 CB THR A 22 6.051 -1.115 -2.655 1.00 0.00 C ATOM 306 OG1 THR A 22 7.030 -0.331 -3.313 1.00 0.00 O ATOM 307 CG2 THR A 22 6.762 -2.160 -1.793 1.00 0.00 C ATOM 0 H THR A 22 4.743 0.128 -4.377 1.00 0.00 H new ATOM 0 HA THR A 22 5.820 -2.471 -4.273 1.00 0.00 H new ATOM 0 HB THR A 22 5.424 -0.480 -2.029 1.00 0.00 H new ATOM 0 HG1 THR A 22 6.605 0.460 -3.707 1.00 0.00 H new ATOM 0 HG21 THR A 22 7.389 -1.658 -1.056 1.00 0.00 H new ATOM 0 HG22 THR A 22 6.021 -2.775 -1.282 1.00 0.00 H new ATOM 0 HG23 THR A 22 7.383 -2.793 -2.427 1.00 0.00 H new ATOM 315 N CYS A 23 3.034 -2.103 -2.507 1.00 0.00 N ATOM 316 CA CYS A 23 1.965 -2.852 -1.873 1.00 0.00 C ATOM 317 C CYS A 23 1.214 -3.791 -2.839 1.00 0.00 C ATOM 318 O CYS A 23 0.428 -4.617 -2.380 1.00 0.00 O ATOM 319 CB CYS A 23 0.956 -1.899 -1.237 1.00 0.00 C ATOM 320 SG CYS A 23 1.429 -0.505 -0.163 1.00 0.00 S ATOM 0 H CYS A 23 2.894 -1.093 -2.503 1.00 0.00 H new ATOM 0 HA CYS A 23 2.446 -3.473 -1.117 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.378 -1.473 -2.057 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.274 -2.518 -0.654 1.00 0.00 H new ATOM 325 N THR A 24 1.428 -3.695 -4.154 1.00 0.00 N ATOM 326 CA THR A 24 0.757 -4.497 -5.170 1.00 0.00 C ATOM 327 C THR A 24 1.753 -5.357 -5.965 1.00 0.00 C ATOM 328 O THR A 24 1.361 -5.926 -6.985 1.00 0.00 O ATOM 329 CB THR A 24 -0.135 -3.596 -6.058 1.00 0.00 C ATOM 330 OG1 THR A 24 0.576 -2.485 -6.570 1.00 0.00 O ATOM 331 CG2 THR A 24 -1.340 -3.014 -5.308 1.00 0.00 C ATOM 0 H THR A 24 2.096 -3.034 -4.550 1.00 0.00 H new ATOM 0 HA THR A 24 0.095 -5.210 -4.679 1.00 0.00 H new ATOM 0 HB THR A 24 -0.469 -4.259 -6.856 1.00 0.00 H new ATOM 0 HG1 THR A 24 0.624 -1.784 -5.886 1.00 0.00 H new ATOM 0 HG21 THR A 24 -1.925 -2.392 -5.986 1.00 0.00 H new ATOM 0 HG22 THR A 24 -1.962 -3.827 -4.933 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.990 -2.409 -4.471 1.00 0.00 H new ATOM 339 N THR A 25 3.018 -5.472 -5.532 1.00 0.00 N ATOM 340 CA THR A 25 4.046 -6.271 -6.203 1.00 0.00 C ATOM 341 C THR A 25 4.886 -7.028 -5.149 1.00 0.00 C ATOM 342 O THR A 25 4.905 -6.639 -3.980 1.00 0.00 O ATOM 343 CB THR A 25 4.887 -5.356 -7.121 1.00 0.00 C ATOM 344 OG1 THR A 25 5.483 -4.300 -6.401 1.00 0.00 O ATOM 345 CG2 THR A 25 4.077 -4.694 -8.246 1.00 0.00 C ATOM 0 H THR A 25 3.357 -5.003 -4.692 1.00 0.00 H new ATOM 0 HA THR A 25 3.594 -7.030 -6.842 1.00 0.00 H new ATOM 0 HB THR A 25 5.631 -6.029 -7.548 1.00 0.00 H new ATOM 0 HG1 THR A 25 4.785 -3.752 -5.985 1.00 0.00 H new ATOM 0 HG21 THR A 25 4.735 -4.067 -8.848 1.00 0.00 H new ATOM 0 HG22 THR A 25 3.633 -5.464 -8.876 1.00 0.00 H new ATOM 0 HG23 THR A 25 3.287 -4.080 -7.813 1.00 0.00 H new ATOM 353 N PRO A 26 5.561 -8.140 -5.491 1.00 0.00 N ATOM 354 CA PRO A 26 6.211 -8.993 -4.501 1.00 0.00 C ATOM 355 C PRO A 26 7.470 -8.338 -3.923 1.00 0.00 C ATOM 356 O PRO A 26 8.498 -8.239 -4.593 1.00 0.00 O ATOM 357 CB PRO A 26 6.517 -10.309 -5.217 1.00 0.00 C ATOM 358 CG PRO A 26 6.634 -9.895 -6.682 1.00 0.00 C ATOM 359 CD PRO A 26 5.638 -8.743 -6.811 1.00 0.00 C ATOM 0 HA PRO A 26 5.565 -9.162 -3.639 1.00 0.00 H new ATOM 0 HB2 PRO A 26 7.440 -10.760 -4.852 1.00 0.00 H new ATOM 0 HB3 PRO A 26 5.724 -11.041 -5.068 1.00 0.00 H new ATOM 0 HG2 PRO A 26 7.647 -9.578 -6.929 1.00 0.00 H new ATOM 0 HG3 PRO A 26 6.384 -10.718 -7.352 1.00 0.00 H new ATOM 0 HD2 PRO A 26 5.972 -8.018 -7.554 1.00 0.00 H new ATOM 0 HD3 PRO A 26 4.662 -9.104 -7.134 1.00 0.00 H new ATOM 367 N GLY A 27 7.409 -7.940 -2.656 1.00 0.00 N ATOM 368 CA GLY A 27 8.525 -7.441 -1.864 1.00 0.00 C ATOM 369 C GLY A 27 8.190 -7.570 -0.382 1.00 0.00 C ATOM 370 O GLY A 27 7.180 -8.185 -0.015 1.00 0.00 O ATOM 0 H GLY A 27 6.536 -7.958 -2.129 1.00 0.00 H new ATOM 0 HA2 GLY A 27 9.429 -8.004 -2.094 1.00 0.00 H new ATOM 0 HA3 GLY A 27 8.726 -6.399 -2.114 1.00 0.00 H new ATOM 374 N GLN A 28 9.042 -6.978 0.459 1.00 0.00 N ATOM 375 CA GLN A 28 8.989 -6.952 1.919 1.00 0.00 C ATOM 376 C GLN A 28 7.572 -6.774 2.472 1.00 0.00 C ATOM 377 O GLN A 28 7.187 -7.459 3.426 1.00 0.00 O ATOM 378 CB GLN A 28 9.952 -5.862 2.443 1.00 0.00 C ATOM 379 CG GLN A 28 9.730 -4.449 1.866 1.00 0.00 C ATOM 380 CD GLN A 28 10.922 -3.538 2.136 1.00 0.00 C ATOM 381 OE1 GLN A 28 11.057 -2.996 3.232 1.00 0.00 O ATOM 382 NE2 GLN A 28 11.787 -3.337 1.153 1.00 0.00 N ATOM 0 H GLN A 28 9.850 -6.465 0.106 1.00 0.00 H new ATOM 0 HA GLN A 28 9.312 -7.928 2.282 1.00 0.00 H new ATOM 0 HB2 GLN A 28 9.860 -5.811 3.528 1.00 0.00 H new ATOM 0 HB3 GLN A 28 10.975 -6.169 2.224 1.00 0.00 H new ATOM 0 HG2 GLN A 28 9.560 -4.517 0.792 1.00 0.00 H new ATOM 0 HG3 GLN A 28 8.832 -4.013 2.304 1.00 0.00 H new ATOM 0 HE21 GLN A 28 11.653 -3.798 0.253 1.00 0.00 H new ATOM 0 HE22 GLN A 28 12.587 -2.721 1.296 1.00 0.00 H new ATOM 391 N THR A 29 6.805 -5.863 1.878 1.00 0.00 N ATOM 392 CA THR A 29 5.498 -5.426 2.317 1.00 0.00 C ATOM 393 C THR A 29 4.690 -5.215 1.019 1.00 0.00 C ATOM 394 O THR A 29 4.786 -4.175 0.379 1.00 0.00 O ATOM 395 CB THR A 29 5.678 -4.203 3.255 1.00 0.00 C ATOM 396 OG1 THR A 29 6.453 -3.182 2.652 1.00 0.00 O ATOM 397 CG2 THR A 29 6.392 -4.557 4.566 1.00 0.00 C ATOM 0 H THR A 29 7.104 -5.387 1.027 1.00 0.00 H new ATOM 0 HA THR A 29 4.936 -6.132 2.929 1.00 0.00 H new ATOM 0 HB THR A 29 4.661 -3.865 3.454 1.00 0.00 H new ATOM 0 HG1 THR A 29 6.219 -3.111 1.703 1.00 0.00 H new ATOM 0 HG21 THR A 29 6.489 -3.662 5.181 1.00 0.00 H new ATOM 0 HG22 THR A 29 5.812 -5.306 5.105 1.00 0.00 H new ATOM 0 HG23 THR A 29 7.383 -4.954 4.345 1.00 0.00 H new ATOM 405 N CYS A 30 3.978 -6.253 0.573 1.00 0.00 N ATOM 406 CA CYS A 30 3.060 -6.276 -0.565 1.00 0.00 C ATOM 407 C CYS A 30 1.661 -6.029 0.000 1.00 0.00 C ATOM 408 O CYS A 30 1.454 -5.012 0.642 1.00 0.00 O ATOM 409 CB CYS A 30 3.218 -7.557 -1.392 1.00 0.00 C ATOM 410 SG CYS A 30 2.135 -7.617 -2.859 1.00 0.00 S ATOM 0 H CYS A 30 4.033 -7.163 1.031 1.00 0.00 H new ATOM 0 HA CYS A 30 3.279 -5.492 -1.290 1.00 0.00 H new ATOM 0 HB2 CYS A 30 4.256 -7.647 -1.713 1.00 0.00 H new ATOM 0 HB3 CYS A 30 3.005 -8.418 -0.758 1.00 0.00 H new ATOM 0 HG CYS A 30 1.380 -6.559 -2.885 1.00 0.00 H new ATOM 415 N TYR A 31 0.695 -6.916 -0.214 1.00 0.00 N ATOM 416 CA TYR A 31 -0.644 -6.925 0.371 1.00 0.00 C ATOM 417 C TYR A 31 -0.738 -6.282 1.766 1.00 0.00 C ATOM 418 O TYR A 31 -1.671 -5.543 2.061 1.00 0.00 O ATOM 419 CB TYR A 31 -1.085 -8.390 0.427 1.00 0.00 C ATOM 420 CG TYR A 31 -2.497 -8.578 0.919 1.00 0.00 C ATOM 421 CD1 TYR A 31 -2.764 -8.595 2.299 1.00 0.00 C ATOM 422 CD2 TYR A 31 -3.546 -8.695 -0.006 1.00 0.00 C ATOM 423 CE1 TYR A 31 -4.081 -8.744 2.761 1.00 0.00 C ATOM 424 CE2 TYR A 31 -4.862 -8.844 0.451 1.00 0.00 C ATOM 425 CZ TYR A 31 -5.141 -8.870 1.835 1.00 0.00 C ATOM 426 OH TYR A 31 -6.438 -8.988 2.235 1.00 0.00 O ATOM 0 H TYR A 31 0.836 -7.704 -0.846 1.00 0.00 H new ATOM 0 HA TYR A 31 -1.296 -6.313 -0.252 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -0.995 -8.826 -0.568 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -0.406 -8.940 1.079 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -1.954 -8.493 3.006 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -3.340 -8.670 -1.066 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -4.284 -8.762 3.822 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -5.669 -8.940 -0.260 1.00 0.00 H new ATOM 0 HH TYR A 31 -6.732 -8.147 2.643 1.00 0.00 H new ATOM 436 N THR A 32 0.208 -6.551 2.657 1.00 0.00 N ATOM 437 CA THR A 32 0.207 -5.998 4.003 1.00 0.00 C ATOM 438 C THR A 32 0.568 -4.495 4.029 1.00 0.00 C ATOM 439 O THR A 32 -0.024 -3.740 4.800 1.00 0.00 O ATOM 440 CB THR A 32 1.137 -6.867 4.862 1.00 0.00 C ATOM 441 OG1 THR A 32 0.976 -8.236 4.514 1.00 0.00 O ATOM 442 CG2 THR A 32 0.776 -6.693 6.331 1.00 0.00 C ATOM 0 H THR A 32 1.001 -7.162 2.464 1.00 0.00 H new ATOM 0 HA THR A 32 -0.799 -6.029 4.421 1.00 0.00 H new ATOM 0 HB THR A 32 2.169 -6.562 4.689 1.00 0.00 H new ATOM 0 HG1 THR A 32 1.573 -8.786 5.064 1.00 0.00 H new ATOM 0 HG21 THR A 32 1.435 -7.309 6.943 1.00 0.00 H new ATOM 0 HG22 THR A 32 0.892 -5.646 6.613 1.00 0.00 H new ATOM 0 HG23 THR A 32 -0.258 -6.999 6.490 1.00 0.00 H new ATOM 450 N CYS A 33 1.466 -4.028 3.149 1.00 0.00 N ATOM 451 CA CYS A 33 1.735 -2.609 2.892 1.00 0.00 C ATOM 452 C CYS A 33 0.445 -1.887 2.538 1.00 0.00 C ATOM 453 O CYS A 33 0.290 -0.761 2.983 1.00 0.00 O ATOM 454 CB CYS A 33 2.803 -2.452 1.791 1.00 0.00 C ATOM 455 SG CYS A 33 3.122 -0.919 0.890 1.00 0.00 S ATOM 0 H CYS A 33 2.042 -4.648 2.580 1.00 0.00 H new ATOM 0 HA CYS A 33 2.133 -2.151 3.797 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.751 -2.738 2.246 1.00 0.00 H new ATOM 0 HB3 CYS A 33 2.572 -3.204 1.036 1.00 0.00 H new ATOM 460 N CYS A 34 -0.508 -2.518 1.839 1.00 0.00 N ATOM 461 CA CYS A 34 -1.802 -1.906 1.536 1.00 0.00 C ATOM 462 C CYS A 34 -2.395 -1.253 2.781 1.00 0.00 C ATOM 463 O CYS A 34 -2.897 -0.137 2.702 1.00 0.00 O ATOM 464 CB CYS A 34 -2.785 -2.929 1.005 1.00 0.00 C ATOM 465 SG CYS A 34 -2.351 -3.694 -0.576 1.00 0.00 S ATOM 0 H CYS A 34 -0.401 -3.463 1.470 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.628 -1.149 0.771 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.897 -3.717 1.749 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -3.758 -2.449 0.900 1.00 0.00 H new ATOM 470 N SER A 35 -2.297 -1.935 3.923 1.00 0.00 N ATOM 471 CA SER A 35 -2.654 -1.368 5.204 1.00 0.00 C ATOM 472 C SER A 35 -1.583 -0.383 5.649 1.00 0.00 C ATOM 473 O SER A 35 -1.884 0.793 5.827 1.00 0.00 O ATOM 474 CB SER A 35 -2.876 -2.481 6.236 1.00 0.00 C ATOM 475 OG SER A 35 -3.205 -1.925 7.493 1.00 0.00 O ATOM 0 H SER A 35 -1.966 -2.898 3.975 1.00 0.00 H new ATOM 0 HA SER A 35 -3.592 -0.821 5.112 1.00 0.00 H new ATOM 0 HB2 SER A 35 -3.676 -3.142 5.902 1.00 0.00 H new ATOM 0 HB3 SER A 35 -1.976 -3.090 6.324 1.00 0.00 H new ATOM 0 HG SER A 35 -3.346 -2.645 8.142 1.00 0.00 H new ATOM 481 N SER A 36 -0.343 -0.834 5.854 1.00 0.00 N ATOM 482 CA SER A 36 0.660 -0.106 6.619 1.00 0.00 C ATOM 483 C SER A 36 1.369 0.967 5.774 1.00 0.00 C ATOM 484 O SER A 36 2.586 1.142 5.869 1.00 0.00 O ATOM 485 CB SER A 36 1.566 -1.132 7.314 1.00 0.00 C ATOM 486 OG SER A 36 2.197 -2.063 6.447 1.00 0.00 O ATOM 0 H SER A 36 -0.008 -1.725 5.488 1.00 0.00 H new ATOM 0 HA SER A 36 0.201 0.491 7.407 1.00 0.00 H new ATOM 0 HB2 SER A 36 2.336 -0.596 7.869 1.00 0.00 H new ATOM 0 HB3 SER A 36 0.972 -1.683 8.043 1.00 0.00 H new ATOM 0 HG SER A 36 2.753 -2.675 6.973 1.00 0.00 H new ATOM 492 N CYS A 37 0.586 1.641 4.929 1.00 0.00 N ATOM 493 CA CYS A 37 0.906 2.743 4.046 1.00 0.00 C ATOM 494 C CYS A 37 -0.343 3.567 3.668 1.00 0.00 C ATOM 495 O CYS A 37 -0.155 4.630 3.070 1.00 0.00 O ATOM 496 CB CYS A 37 1.558 2.190 2.766 1.00 0.00 C ATOM 497 SG CYS A 37 3.365 2.036 2.825 1.00 0.00 S ATOM 0 H CYS A 37 -0.399 1.391 4.845 1.00 0.00 H new ATOM 0 HA CYS A 37 1.592 3.406 4.574 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.132 1.209 2.555 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.292 2.839 1.932 1.00 0.00 H new ATOM 502 N PHE A 38 -1.584 3.127 3.945 1.00 0.00 N ATOM 503 CA PHE A 38 -2.808 3.840 3.552 1.00 0.00 C ATOM 504 C PHE A 38 -3.885 3.767 4.634 1.00 0.00 C ATOM 505 O PHE A 38 -3.862 2.882 5.497 1.00 0.00 O ATOM 506 CB PHE A 38 -3.351 3.269 2.234 1.00 0.00 C ATOM 507 CG PHE A 38 -2.420 3.372 1.038 1.00 0.00 C ATOM 508 CD1 PHE A 38 -1.460 2.373 0.779 1.00 0.00 C ATOM 509 CD2 PHE A 38 -2.559 4.440 0.134 1.00 0.00 C ATOM 510 CE1 PHE A 38 -0.653 2.460 -0.370 1.00 0.00 C ATOM 511 CE2 PHE A 38 -1.765 4.513 -1.020 1.00 0.00 C ATOM 512 CZ PHE A 38 -0.810 3.522 -1.273 1.00 0.00 C ATOM 0 H PHE A 38 -1.764 2.260 4.452 1.00 0.00 H new ATOM 0 HA PHE A 38 -2.546 4.889 3.416 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.598 2.219 2.389 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -4.281 3.783 1.992 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -1.344 1.543 1.461 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -3.286 5.214 0.331 1.00 0.00 H new ATOM 0 HE1 PHE A 38 0.094 1.703 -0.558 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -1.890 5.333 -1.712 1.00 0.00 H new ATOM 0 HZ PHE A 38 -0.196 3.575 -2.160 1.00 0.00 H new ATOM 522 N ASP A 39 -4.866 4.671 4.549 1.00 0.00 N ATOM 523 CA ASP A 39 -6.117 4.551 5.303 1.00 0.00 C ATOM 524 C ASP A 39 -6.839 3.302 4.833 1.00 0.00 C ATOM 525 O ASP A 39 -6.608 2.829 3.722 1.00 0.00 O ATOM 526 CB ASP A 39 -7.121 5.684 5.035 1.00 0.00 C ATOM 527 CG ASP A 39 -6.637 7.104 5.269 1.00 0.00 C ATOM 528 OD1 ASP A 39 -5.971 7.378 6.293 1.00 0.00 O ATOM 529 OD2 ASP A 39 -6.997 7.970 4.441 1.00 0.00 O ATOM 0 H ASP A 39 -4.816 5.502 3.959 1.00 0.00 H new ATOM 0 HA ASP A 39 -5.827 4.556 6.354 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -7.452 5.605 3.999 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -7.996 5.517 5.663 1.00 0.00 H new ATOM 534 N VAL A 40 -7.847 2.881 5.588 1.00 0.00 N ATOM 535 CA VAL A 40 -8.751 1.795 5.273 1.00 0.00 C ATOM 536 C VAL A 40 -9.307 1.850 3.832 1.00 0.00 C ATOM 537 O VAL A 40 -9.462 0.814 3.184 1.00 0.00 O ATOM 538 CB VAL A 40 -9.841 1.768 6.362 1.00 0.00 C ATOM 539 CG1 VAL A 40 -10.663 3.068 6.422 1.00 0.00 C ATOM 540 CG2 VAL A 40 -10.766 0.569 6.171 1.00 0.00 C ATOM 0 H VAL A 40 -8.062 3.316 6.485 1.00 0.00 H new ATOM 0 HA VAL A 40 -8.207 0.851 5.283 1.00 0.00 H new ATOM 0 HB VAL A 40 -9.321 1.676 7.315 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -11.414 2.988 7.208 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -10.001 3.907 6.637 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -11.156 3.231 5.464 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -11.528 0.569 6.951 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -11.246 0.632 5.194 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -10.186 -0.352 6.232 1.00 0.00 H new ATOM 550 N VAL A 41 -9.611 3.042 3.306 1.00 0.00 N ATOM 551 CA VAL A 41 -10.210 3.207 1.980 1.00 0.00 C ATOM 552 C VAL A 41 -9.192 2.866 0.877 1.00 0.00 C ATOM 553 O VAL A 41 -9.584 2.474 -0.228 1.00 0.00 O ATOM 554 CB VAL A 41 -10.768 4.641 1.834 1.00 0.00 C ATOM 555 CG1 VAL A 41 -11.748 4.742 0.652 1.00 0.00 C ATOM 556 CG2 VAL A 41 -11.534 5.103 3.086 1.00 0.00 C ATOM 0 H VAL A 41 -9.447 3.923 3.792 1.00 0.00 H new ATOM 0 HA VAL A 41 -11.042 2.511 1.869 1.00 0.00 H new ATOM 0 HB VAL A 41 -9.895 5.275 1.676 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -12.123 5.763 0.576 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -11.234 4.475 -0.271 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -12.583 4.060 0.812 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -11.905 6.116 2.932 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -12.374 4.432 3.267 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -10.866 5.088 3.947 1.00 0.00 H new ATOM 566 N GLY A 42 -7.895 2.969 1.181 1.00 0.00 N ATOM 567 CA GLY A 42 -6.811 2.538 0.321 1.00 0.00 C ATOM 568 C GLY A 42 -6.351 1.128 0.674 1.00 0.00 C ATOM 569 O GLY A 42 -5.970 0.393 -0.233 1.00 0.00 O ATOM 0 H GLY A 42 -7.570 3.368 2.062 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -7.136 2.567 -0.719 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -5.974 3.230 0.413 1.00 0.00 H new ATOM 573 N GLU A 43 -6.395 0.732 1.946 1.00 0.00 N ATOM 574 CA GLU A 43 -6.112 -0.617 2.425 1.00 0.00 C ATOM 575 C GLU A 43 -6.934 -1.619 1.637 1.00 0.00 C ATOM 576 O GLU A 43 -6.373 -2.433 0.905 1.00 0.00 O ATOM 577 CB GLU A 43 -6.366 -0.715 3.942 1.00 0.00 C ATOM 578 CG GLU A 43 -5.942 -2.047 4.593 1.00 0.00 C ATOM 579 CD GLU A 43 -7.060 -3.048 4.919 1.00 0.00 C ATOM 580 OE1 GLU A 43 -8.161 -2.987 4.329 1.00 0.00 O ATOM 581 OE2 GLU A 43 -6.809 -3.941 5.766 1.00 0.00 O ATOM 0 H GLU A 43 -6.640 1.372 2.702 1.00 0.00 H new ATOM 0 HA GLU A 43 -5.059 -0.851 2.265 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -5.835 0.098 4.437 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -7.429 -0.560 4.127 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -5.230 -2.538 3.929 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -5.411 -1.819 5.517 1.00 0.00 H new ATOM 588 N GLN A 44 -8.258 -1.517 1.719 1.00 0.00 N ATOM 589 CA GLN A 44 -9.153 -2.539 1.220 1.00 0.00 C ATOM 590 C GLN A 44 -9.122 -2.553 -0.311 1.00 0.00 C ATOM 591 O GLN A 44 -9.414 -3.576 -0.937 1.00 0.00 O ATOM 592 CB GLN A 44 -10.562 -2.232 1.750 1.00 0.00 C ATOM 593 CG GLN A 44 -11.426 -3.488 1.901 1.00 0.00 C ATOM 594 CD GLN A 44 -12.898 -3.143 1.721 1.00 0.00 C ATOM 595 OE1 GLN A 44 -13.460 -2.312 2.429 1.00 0.00 O ATOM 596 NE2 GLN A 44 -13.568 -3.731 0.749 1.00 0.00 N ATOM 0 H GLN A 44 -8.735 -0.718 2.136 1.00 0.00 H new ATOM 0 HA GLN A 44 -8.846 -3.528 1.562 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -10.481 -1.734 2.716 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -11.056 -1.536 1.073 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -11.128 -4.233 1.164 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -11.267 -3.931 2.884 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -13.107 -4.422 0.157 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -14.547 -3.495 0.589 1.00 0.00 H new ATOM 605 N ALA A 45 -8.799 -1.406 -0.922 1.00 0.00 N ATOM 606 CA ALA A 45 -8.698 -1.267 -2.359 1.00 0.00 C ATOM 607 C ALA A 45 -7.409 -1.901 -2.864 1.00 0.00 C ATOM 608 O ALA A 45 -7.425 -2.721 -3.773 1.00 0.00 O ATOM 609 CB ALA A 45 -8.742 0.214 -2.752 1.00 0.00 C ATOM 0 H ALA A 45 -8.600 -0.544 -0.415 1.00 0.00 H new ATOM 0 HA ALA A 45 -9.544 -1.780 -2.817 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -8.665 0.305 -3.835 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -9.682 0.652 -2.417 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -7.910 0.740 -2.284 1.00 0.00 H new ATOM 615 N CYS A 46 -6.279 -1.529 -2.274 1.00 0.00 N ATOM 616 CA CYS A 46 -4.997 -2.112 -2.609 1.00 0.00 C ATOM 617 C CYS A 46 -5.056 -3.609 -2.362 1.00 0.00 C ATOM 618 O CYS A 46 -4.742 -4.346 -3.276 1.00 0.00 O ATOM 619 CB CYS A 46 -3.909 -1.396 -1.813 1.00 0.00 C ATOM 620 SG CYS A 46 -2.255 -2.110 -1.852 1.00 0.00 S ATOM 0 H CYS A 46 -6.232 -0.813 -1.549 1.00 0.00 H new ATOM 0 HA CYS A 46 -4.753 -1.981 -3.663 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -3.843 -0.371 -2.178 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -4.230 -1.344 -0.773 1.00 0.00 H new ATOM 625 N GLN A 47 -5.529 -4.088 -1.210 1.00 0.00 N ATOM 626 CA GLN A 47 -5.653 -5.524 -0.955 1.00 0.00 C ATOM 627 C GLN A 47 -6.490 -6.266 -2.016 1.00 0.00 C ATOM 628 O GLN A 47 -6.219 -7.440 -2.271 1.00 0.00 O ATOM 629 CB GLN A 47 -6.184 -5.764 0.471 1.00 0.00 C ATOM 630 CG GLN A 47 -5.103 -5.413 1.510 1.00 0.00 C ATOM 631 CD GLN A 47 -5.429 -5.761 2.961 1.00 0.00 C ATOM 632 OE1 GLN A 47 -6.585 -5.952 3.328 1.00 0.00 O ATOM 633 NE2 GLN A 47 -4.412 -5.845 3.813 1.00 0.00 N ATOM 0 H GLN A 47 -5.834 -3.499 -0.435 1.00 0.00 H new ATOM 0 HA GLN A 47 -4.654 -5.952 -1.034 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -7.073 -5.157 0.642 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -6.483 -6.806 0.585 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -4.181 -5.925 1.233 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -4.904 -4.343 1.450 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -3.459 -5.683 3.487 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -4.585 -6.072 4.792 1.00 0.00 H new ATOM 642 N MET A 48 -7.460 -5.615 -2.675 1.00 0.00 N ATOM 643 CA MET A 48 -8.255 -6.248 -3.737 1.00 0.00 C ATOM 644 C MET A 48 -7.664 -6.098 -5.138 1.00 0.00 C ATOM 645 O MET A 48 -8.144 -6.746 -6.070 1.00 0.00 O ATOM 646 CB MET A 48 -9.721 -5.826 -3.655 1.00 0.00 C ATOM 647 CG MET A 48 -10.128 -4.453 -4.179 1.00 0.00 C ATOM 648 SD MET A 48 -10.154 -4.194 -5.973 1.00 0.00 S ATOM 649 CE MET A 48 -10.282 -2.391 -6.013 1.00 0.00 C ATOM 0 H MET A 48 -7.714 -4.645 -2.489 1.00 0.00 H new ATOM 0 HA MET A 48 -8.212 -7.321 -3.549 1.00 0.00 H new ATOM 0 HB2 MET A 48 -10.308 -6.570 -4.193 1.00 0.00 H new ATOM 0 HB3 MET A 48 -10.020 -5.880 -2.608 1.00 0.00 H new ATOM 0 HG2 MET A 48 -11.125 -4.233 -3.796 1.00 0.00 H new ATOM 0 HG3 MET A 48 -9.450 -3.717 -3.746 1.00 0.00 H new ATOM 0 HE1 MET A 48 -10.311 -2.051 -7.048 1.00 0.00 H new ATOM 0 HE2 MET A 48 -11.194 -2.080 -5.504 1.00 0.00 H new ATOM 0 HE3 MET A 48 -9.419 -1.954 -5.511 1.00 0.00 H new ATOM 659 N SER A 49 -6.630 -5.274 -5.266 1.00 0.00 N ATOM 660 CA SER A 49 -5.813 -5.102 -6.463 1.00 0.00 C ATOM 661 C SER A 49 -4.400 -5.715 -6.337 1.00 0.00 C ATOM 662 O SER A 49 -3.718 -5.877 -7.349 1.00 0.00 O ATOM 663 CB SER A 49 -5.712 -3.611 -6.812 1.00 0.00 C ATOM 664 OG SER A 49 -6.978 -3.010 -7.043 1.00 0.00 O ATOM 0 H SER A 49 -6.323 -4.677 -4.498 1.00 0.00 H new ATOM 0 HA SER A 49 -6.313 -5.645 -7.265 1.00 0.00 H new ATOM 0 HB2 SER A 49 -5.209 -3.086 -6.000 1.00 0.00 H new ATOM 0 HB3 SER A 49 -5.092 -3.492 -7.700 1.00 0.00 H new ATOM 0 HG SER A 49 -7.687 -3.611 -6.732 1.00 0.00 H new ATOM 670 N ALA A 50 -3.933 -6.057 -5.136 1.00 0.00 N ATOM 671 CA ALA A 50 -2.591 -6.540 -4.846 1.00 0.00 C ATOM 672 C ALA A 50 -2.461 -7.995 -5.279 1.00 0.00 C ATOM 673 O ALA A 50 -3.454 -8.714 -5.365 1.00 0.00 O ATOM 674 CB ALA A 50 -2.296 -6.371 -3.343 1.00 0.00 C ATOM 0 H ALA A 50 -4.514 -6.000 -4.299 1.00 0.00 H new ATOM 0 HA ALA A 50 -1.858 -5.957 -5.404 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -1.291 -6.733 -3.127 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -2.368 -5.317 -3.074 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -3.020 -6.943 -2.763 1.00 0.00 H new ATOM 680 N GLN A 51 -1.233 -8.411 -5.570 1.00 0.00 N ATOM 681 CA GLN A 51 -0.843 -9.684 -6.126 1.00 0.00 C ATOM 682 C GLN A 51 0.688 -9.715 -6.024 1.00 0.00 C ATOM 683 O GLN A 51 1.372 -8.778 -6.440 1.00 0.00 O ATOM 684 CB GLN A 51 -1.399 -9.836 -7.550 1.00 0.00 C ATOM 685 CG GLN A 51 -1.256 -8.575 -8.404 1.00 0.00 C ATOM 686 CD GLN A 51 -1.532 -8.810 -9.885 1.00 0.00 C ATOM 687 OE1 GLN A 51 -0.641 -9.187 -10.642 1.00 0.00 O ATOM 688 NE2 GLN A 51 -2.757 -8.578 -10.324 1.00 0.00 N ATOM 0 H GLN A 51 -0.425 -7.810 -5.406 1.00 0.00 H new ATOM 0 HA GLN A 51 -1.253 -10.541 -5.592 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -0.885 -10.660 -8.045 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -2.453 -10.107 -7.492 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -1.941 -7.813 -8.031 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -0.247 -8.180 -8.289 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -3.480 -8.266 -9.676 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -2.979 -8.711 -11.311 1.00 0.00 H new