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 31 TYR OH : rot 78:sc= 0 USER MOD Set 1.2: A 47 GLN : amide:sc= -0.779 X(o=-0.78,f=-0.65) USER MOD Set 2.1: A 13 TYR OH : rot 180:sc= 0.0316 USER MOD Set 2.2: A 22 THR OG1 : rot -171:sc= 0.069 USER MOD Single : A 1 ASN : amide:sc= 0.15 K(o=0.15,f=-2.6!) USER MOD Single : A 1 ASN N :NH3+ -174:sc= 2.29 (180deg=2.07) USER MOD Single : A 7 THR OG1 : rot 180:sc= -0.0693 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 94:sc= 1.07 USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=-0.052) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.0203 USER MOD Single : A 21 THR OG1 : rot 81:sc= 0.885 USER MOD Single : A 24 THR OG1 : rot -88:sc= 1.23 USER MOD Single : A 25 THR OG1 : rot -81:sc= 1.27 USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 THR OG1 : rot 41:sc= 0.56 USER MOD Single : A 30 CYS SG : rot -9:sc= 0.361 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot -59:sc= 1.22 USER MOD Single : A 36 SER OG : rot 180:sc= -0.65 USER MOD Single : A 44 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 48 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 49 SER OG : rot 79:sc= 0.0791 USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -8.998 7.169 -4.627 1.00 0.00 N ATOM 2 CA ASN A 1 -7.869 7.205 -5.575 1.00 0.00 C ATOM 3 C ASN A 1 -6.578 7.247 -4.771 1.00 0.00 C ATOM 4 O ASN A 1 -6.554 7.864 -3.709 1.00 0.00 O ATOM 5 CB ASN A 1 -7.954 8.408 -6.519 1.00 0.00 C ATOM 6 CG ASN A 1 -8.005 9.699 -5.714 1.00 0.00 C ATOM 7 OD1 ASN A 1 -8.944 9.889 -4.946 1.00 0.00 O ATOM 8 ND2 ASN A 1 -7.002 10.555 -5.817 1.00 0.00 N ATOM 0 H1 ASN A 1 -9.887 7.037 -5.151 1.00 0.00 H new ATOM 0 H2 ASN A 1 -8.868 6.380 -3.962 1.00 0.00 H new ATOM 0 H3 ASN A 1 -9.037 8.064 -4.099 1.00 0.00 H new ATOM 0 HA ASN A 1 -7.900 6.314 -6.202 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -7.092 8.419 -7.186 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -8.841 8.326 -7.147 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -6.994 11.402 -5.249 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -6.237 10.368 -6.465 1.00 0.00 H new ATOM 15 N PRO A 2 -5.504 6.570 -5.208 1.00 0.00 N ATOM 16 CA PRO A 2 -4.427 6.193 -4.303 1.00 0.00 C ATOM 17 C PRO A 2 -3.509 7.338 -3.854 1.00 0.00 C ATOM 18 O PRO A 2 -2.685 7.109 -2.971 1.00 0.00 O ATOM 19 CB PRO A 2 -3.697 5.036 -4.996 1.00 0.00 C ATOM 20 CG PRO A 2 -3.965 5.253 -6.478 1.00 0.00 C ATOM 21 CD PRO A 2 -5.343 5.920 -6.503 1.00 0.00 C ATOM 0 HA PRO A 2 -4.839 5.885 -3.342 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -2.629 5.053 -4.779 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -4.075 4.070 -4.661 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -3.205 5.887 -6.934 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -3.966 4.311 -7.027 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -5.410 6.646 -7.314 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -6.129 5.183 -6.669 1.00 0.00 H new ATOM 29 N GLU A 3 -3.627 8.560 -4.387 1.00 0.00 N ATOM 30 CA GLU A 3 -2.911 9.704 -3.816 1.00 0.00 C ATOM 31 C GLU A 3 -3.618 10.233 -2.571 1.00 0.00 C ATOM 32 O GLU A 3 -2.942 10.763 -1.691 1.00 0.00 O ATOM 33 CB GLU A 3 -2.706 10.811 -4.862 1.00 0.00 C ATOM 34 CG GLU A 3 -1.441 10.518 -5.679 1.00 0.00 C ATOM 35 CD GLU A 3 -1.129 11.623 -6.686 1.00 0.00 C ATOM 36 OE1 GLU A 3 -1.836 11.693 -7.712 1.00 0.00 O ATOM 37 OE2 GLU A 3 -0.153 12.395 -6.496 1.00 0.00 O ATOM 0 H GLU A 3 -4.202 8.779 -5.200 1.00 0.00 H new ATOM 0 HA GLU A 3 -1.924 9.359 -3.509 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -3.572 10.867 -5.521 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -2.617 11.779 -4.369 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -0.595 10.397 -5.003 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -1.564 9.573 -6.208 1.00 0.00 H new ATOM 44 N ASP A 4 -4.937 10.049 -2.477 1.00 0.00 N ATOM 45 CA ASP A 4 -5.776 10.580 -1.399 1.00 0.00 C ATOM 46 C ASP A 4 -5.694 9.702 -0.157 1.00 0.00 C ATOM 47 O ASP A 4 -5.973 10.164 0.945 1.00 0.00 O ATOM 48 CB ASP A 4 -7.247 10.599 -1.859 1.00 0.00 C ATOM 49 CG ASP A 4 -7.994 11.912 -1.580 1.00 0.00 C ATOM 50 OD1 ASP A 4 -7.557 12.762 -0.775 1.00 0.00 O ATOM 51 OD2 ASP A 4 -9.063 12.130 -2.190 1.00 0.00 O ATOM 0 H ASP A 4 -5.465 9.513 -3.166 1.00 0.00 H new ATOM 0 HA ASP A 4 -5.421 11.583 -1.162 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -7.280 10.399 -2.930 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -7.777 9.784 -1.366 1.00 0.00 H new ATOM 56 N TRP A 5 -5.370 8.419 -0.340 1.00 0.00 N ATOM 57 CA TRP A 5 -5.399 7.421 0.722 1.00 0.00 C ATOM 58 C TRP A 5 -4.022 7.179 1.339 1.00 0.00 C ATOM 59 O TRP A 5 -3.920 6.455 2.326 1.00 0.00 O ATOM 60 CB TRP A 5 -5.946 6.118 0.147 1.00 0.00 C ATOM 61 CG TRP A 5 -7.351 6.191 -0.333 1.00 0.00 C ATOM 62 CD1 TRP A 5 -8.378 6.803 0.292 1.00 0.00 C ATOM 63 CD2 TRP A 5 -7.911 5.587 -1.520 1.00 0.00 C ATOM 64 NE1 TRP A 5 -9.532 6.601 -0.429 1.00 0.00 N ATOM 65 CE2 TRP A 5 -9.309 5.815 -1.539 1.00 0.00 C ATOM 66 CE3 TRP A 5 -7.362 4.822 -2.557 1.00 0.00 C ATOM 67 CZ2 TRP A 5 -10.121 5.267 -2.539 1.00 0.00 C ATOM 68 CZ3 TRP A 5 -8.155 4.237 -3.562 1.00 0.00 C ATOM 69 CH2 TRP A 5 -9.548 4.450 -3.537 1.00 0.00 C ATOM 0 H TRP A 5 -5.077 8.044 -1.242 1.00 0.00 H new ATOM 0 HA TRP A 5 -6.039 7.794 1.521 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -5.309 5.807 -0.681 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -5.877 5.343 0.910 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -8.306 7.363 1.213 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -10.441 6.986 -0.173 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -6.292 4.676 -2.586 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -11.182 5.469 -2.547 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -7.704 3.636 -4.338 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -10.178 3.987 -4.283 1.00 0.00 H new ATOM 80 N PHE A 6 -2.977 7.729 0.724 1.00 0.00 N ATOM 81 CA PHE A 6 -1.594 7.639 1.163 1.00 0.00 C ATOM 82 C PHE A 6 -1.445 8.374 2.496 1.00 0.00 C ATOM 83 O PHE A 6 -1.972 9.478 2.639 1.00 0.00 O ATOM 84 CB PHE A 6 -0.737 8.248 0.050 1.00 0.00 C ATOM 85 CG PHE A 6 0.721 8.521 0.371 1.00 0.00 C ATOM 86 CD1 PHE A 6 1.700 7.523 0.198 1.00 0.00 C ATOM 87 CD2 PHE A 6 1.111 9.813 0.771 1.00 0.00 C ATOM 88 CE1 PHE A 6 3.057 7.818 0.414 1.00 0.00 C ATOM 89 CE2 PHE A 6 2.466 10.110 0.984 1.00 0.00 C ATOM 90 CZ PHE A 6 3.437 9.114 0.799 1.00 0.00 C ATOM 0 H PHE A 6 -3.081 8.273 -0.132 1.00 0.00 H new ATOM 0 HA PHE A 6 -1.273 6.612 1.335 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -0.775 7.579 -0.810 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.198 9.187 -0.256 1.00 0.00 H new ATOM 0 HD1 PHE A 6 1.407 6.528 -0.102 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.364 10.579 0.915 1.00 0.00 H new ATOM 0 HE1 PHE A 6 3.805 7.050 0.284 1.00 0.00 H new ATOM 0 HE2 PHE A 6 2.761 11.103 1.290 1.00 0.00 H new ATOM 0 HZ PHE A 6 4.481 9.345 0.953 1.00 0.00 H new ATOM 100 N THR A 7 -0.699 7.797 3.440 1.00 0.00 N ATOM 101 CA THR A 7 -0.324 8.458 4.683 1.00 0.00 C ATOM 102 C THR A 7 1.193 8.292 4.837 1.00 0.00 C ATOM 103 O THR A 7 1.670 7.165 5.016 1.00 0.00 O ATOM 104 CB THR A 7 -1.175 7.991 5.892 1.00 0.00 C ATOM 105 OG1 THR A 7 -0.445 7.944 7.103 1.00 0.00 O ATOM 106 CG2 THR A 7 -1.924 6.663 5.709 1.00 0.00 C ATOM 0 H THR A 7 -0.336 6.847 3.358 1.00 0.00 H new ATOM 0 HA THR A 7 -0.550 9.524 4.650 1.00 0.00 H new ATOM 0 HB THR A 7 -1.932 8.774 5.948 1.00 0.00 H new ATOM 0 HG1 THR A 7 -1.033 7.645 7.828 1.00 0.00 H new ATOM 0 HG21 THR A 7 -2.486 6.434 6.615 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.611 6.746 4.867 1.00 0.00 H new ATOM 0 HG23 THR A 7 -1.207 5.865 5.515 1.00 0.00 H new ATOM 114 N PRO A 8 1.986 9.378 4.750 1.00 0.00 N ATOM 115 CA PRO A 8 3.426 9.304 4.960 1.00 0.00 C ATOM 116 C PRO A 8 3.759 8.961 6.421 1.00 0.00 C ATOM 117 O PRO A 8 4.871 8.527 6.717 1.00 0.00 O ATOM 118 CB PRO A 8 3.968 10.678 4.548 1.00 0.00 C ATOM 119 CG PRO A 8 2.799 11.620 4.825 1.00 0.00 C ATOM 120 CD PRO A 8 1.574 10.760 4.533 1.00 0.00 C ATOM 0 HA PRO A 8 3.885 8.510 4.370 1.00 0.00 H new ATOM 0 HB2 PRO A 8 4.850 10.952 5.127 1.00 0.00 H new ATOM 0 HB3 PRO A 8 4.258 10.696 3.497 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.804 11.975 5.856 1.00 0.00 H new ATOM 0 HG3 PRO A 8 2.833 12.501 4.185 1.00 0.00 H new ATOM 0 HD2 PRO A 8 0.746 11.027 5.189 1.00 0.00 H new ATOM 0 HD3 PRO A 8 1.230 10.907 3.509 1.00 0.00 H new ATOM 128 N ASP A 9 2.792 9.114 7.334 1.00 0.00 N ATOM 129 CA ASP A 9 2.939 8.819 8.753 1.00 0.00 C ATOM 130 C ASP A 9 3.270 7.354 8.964 1.00 0.00 C ATOM 131 O ASP A 9 4.146 7.013 9.764 1.00 0.00 O ATOM 132 CB ASP A 9 1.635 9.143 9.501 1.00 0.00 C ATOM 133 CG ASP A 9 1.874 9.985 10.751 1.00 0.00 C ATOM 134 OD1 ASP A 9 2.608 11.001 10.678 1.00 0.00 O ATOM 135 OD2 ASP A 9 1.275 9.691 11.806 1.00 0.00 O ATOM 0 H ASP A 9 1.862 9.456 7.093 1.00 0.00 H new ATOM 0 HA ASP A 9 3.751 9.434 9.141 1.00 0.00 H new ATOM 0 HB2 ASP A 9 0.958 9.675 8.832 1.00 0.00 H new ATOM 0 HB3 ASP A 9 1.140 8.213 9.782 1.00 0.00 H new ATOM 140 N THR A 10 2.562 6.482 8.245 1.00 0.00 N ATOM 141 CA THR A 10 2.679 5.043 8.401 1.00 0.00 C ATOM 142 C THR A 10 3.555 4.444 7.286 1.00 0.00 C ATOM 143 O THR A 10 4.163 3.389 7.490 1.00 0.00 O ATOM 144 CB THR A 10 1.257 4.443 8.515 1.00 0.00 C ATOM 145 OG1 THR A 10 1.263 3.084 8.915 1.00 0.00 O ATOM 146 CG2 THR A 10 0.459 4.549 7.220 1.00 0.00 C ATOM 0 H THR A 10 1.887 6.763 7.534 1.00 0.00 H new ATOM 0 HA THR A 10 3.202 4.783 9.322 1.00 0.00 H new ATOM 0 HB THR A 10 0.776 5.047 9.285 1.00 0.00 H new ATOM 0 HG1 THR A 10 0.341 2.756 8.973 1.00 0.00 H new ATOM 0 HG21 THR A 10 -0.529 4.111 7.364 1.00 0.00 H new ATOM 0 HG22 THR A 10 0.354 5.598 6.942 1.00 0.00 H new ATOM 0 HG23 THR A 10 0.981 4.014 6.426 1.00 0.00 H new ATOM 154 N CYS A 11 3.661 5.097 6.122 1.00 0.00 N ATOM 155 CA CYS A 11 4.319 4.544 4.944 1.00 0.00 C ATOM 156 C CYS A 11 5.807 4.897 4.922 1.00 0.00 C ATOM 157 O CYS A 11 6.163 6.063 5.080 1.00 0.00 O ATOM 158 CB CYS A 11 3.623 5.095 3.694 1.00 0.00 C ATOM 159 SG CYS A 11 3.902 4.163 2.171 1.00 0.00 S ATOM 0 H CYS A 11 3.286 6.034 5.976 1.00 0.00 H new ATOM 0 HA CYS A 11 4.243 3.457 4.969 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.550 5.133 3.884 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.956 6.121 3.537 1.00 0.00 H new ATOM 164 N ALA A 12 6.684 3.923 4.640 1.00 0.00 N ATOM 165 CA ALA A 12 8.123 4.144 4.456 1.00 0.00 C ATOM 166 C ALA A 12 8.441 4.453 2.986 1.00 0.00 C ATOM 167 O ALA A 12 9.482 4.048 2.461 1.00 0.00 O ATOM 168 CB ALA A 12 8.923 2.941 4.969 1.00 0.00 C ATOM 0 H ALA A 12 6.409 2.947 4.532 1.00 0.00 H new ATOM 0 HA ALA A 12 8.421 5.012 5.044 1.00 0.00 H new ATOM 0 HB1 ALA A 12 9.988 3.124 4.824 1.00 0.00 H new ATOM 0 HB2 ALA A 12 8.721 2.796 6.030 1.00 0.00 H new ATOM 0 HB3 ALA A 12 8.630 2.047 4.418 1.00 0.00 H new ATOM 174 N TYR A 13 7.521 5.140 2.314 1.00 0.00 N ATOM 175 CA TYR A 13 7.721 5.756 1.018 1.00 0.00 C ATOM 176 C TYR A 13 7.132 7.148 1.111 1.00 0.00 C ATOM 177 O TYR A 13 6.149 7.365 1.825 1.00 0.00 O ATOM 178 CB TYR A 13 7.039 4.957 -0.094 1.00 0.00 C ATOM 179 CG TYR A 13 7.736 3.654 -0.394 1.00 0.00 C ATOM 180 CD1 TYR A 13 7.395 2.498 0.326 1.00 0.00 C ATOM 181 CD2 TYR A 13 8.752 3.605 -1.364 1.00 0.00 C ATOM 182 CE1 TYR A 13 8.056 1.287 0.076 1.00 0.00 C ATOM 183 CE2 TYR A 13 9.400 2.392 -1.638 1.00 0.00 C ATOM 184 CZ TYR A 13 9.055 1.227 -0.918 1.00 0.00 C ATOM 185 OH TYR A 13 9.668 0.048 -1.201 1.00 0.00 O ATOM 0 H TYR A 13 6.579 5.285 2.678 1.00 0.00 H new ATOM 0 HA TYR A 13 8.782 5.787 0.768 1.00 0.00 H new ATOM 0 HB2 TYR A 13 6.007 4.753 0.192 1.00 0.00 H new ATOM 0 HB3 TYR A 13 7.005 5.562 -1.000 1.00 0.00 H new ATOM 0 HD1 TYR A 13 6.619 2.542 1.076 1.00 0.00 H new ATOM 0 HD2 TYR A 13 9.033 4.501 -1.898 1.00 0.00 H new ATOM 0 HE1 TYR A 13 7.801 0.403 0.642 1.00 0.00 H new ATOM 0 HE2 TYR A 13 10.164 2.349 -2.400 1.00 0.00 H new ATOM 0 HH TYR A 13 10.329 0.185 -1.911 1.00 0.00 H new ATOM 195 N GLY A 14 7.711 8.075 0.361 1.00 0.00 N ATOM 196 CA GLY A 14 7.264 9.449 0.257 1.00 0.00 C ATOM 197 C GLY A 14 6.478 9.679 -1.034 1.00 0.00 C ATOM 198 O GLY A 14 6.282 10.828 -1.411 1.00 0.00 O ATOM 0 H GLY A 14 8.533 7.880 -0.210 1.00 0.00 H new ATOM 0 HA2 GLY A 14 6.639 9.697 1.115 1.00 0.00 H new ATOM 0 HA3 GLY A 14 8.125 10.117 0.286 1.00 0.00 H new ATOM 202 N ASP A 15 6.093 8.621 -1.757 1.00 0.00 N ATOM 203 CA ASP A 15 5.395 8.695 -3.034 1.00 0.00 C ATOM 204 C ASP A 15 4.268 7.680 -3.014 1.00 0.00 C ATOM 205 O ASP A 15 4.513 6.502 -2.757 1.00 0.00 O ATOM 206 CB ASP A 15 6.334 8.338 -4.207 1.00 0.00 C ATOM 207 CG ASP A 15 7.133 9.480 -4.826 1.00 0.00 C ATOM 208 OD1 ASP A 15 6.718 10.653 -4.730 1.00 0.00 O ATOM 209 OD2 ASP A 15 8.169 9.194 -5.477 1.00 0.00 O ATOM 0 H ASP A 15 6.267 7.662 -1.455 1.00 0.00 H new ATOM 0 HA ASP A 15 5.027 9.712 -3.173 1.00 0.00 H new ATOM 0 HB2 ASP A 15 7.038 7.582 -3.860 1.00 0.00 H new ATOM 0 HB3 ASP A 15 5.735 7.879 -4.993 1.00 0.00 H new ATOM 214 N SER A 16 3.047 8.123 -3.311 1.00 0.00 N ATOM 215 CA SER A 16 1.861 7.277 -3.316 1.00 0.00 C ATOM 216 C SER A 16 1.946 6.172 -4.377 1.00 0.00 C ATOM 217 O SER A 16 1.548 5.042 -4.096 1.00 0.00 O ATOM 218 CB SER A 16 0.626 8.180 -3.468 1.00 0.00 C ATOM 219 OG SER A 16 -0.395 7.589 -4.242 1.00 0.00 O ATOM 0 H SER A 16 2.854 9.094 -3.558 1.00 0.00 H new ATOM 0 HA SER A 16 1.781 6.739 -2.371 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.233 8.419 -2.480 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.925 9.122 -3.929 1.00 0.00 H new ATOM 0 HG SER A 16 -1.034 7.139 -3.651 1.00 0.00 H new ATOM 225 N ASN A 17 2.472 6.469 -5.574 1.00 0.00 N ATOM 226 CA ASN A 17 2.640 5.481 -6.638 1.00 0.00 C ATOM 227 C ASN A 17 3.643 4.469 -6.151 1.00 0.00 C ATOM 228 O ASN A 17 3.300 3.300 -6.058 1.00 0.00 O ATOM 229 CB ASN A 17 3.062 6.127 -7.965 1.00 0.00 C ATOM 230 CG ASN A 17 1.924 6.946 -8.560 1.00 0.00 C ATOM 231 OD1 ASN A 17 0.865 6.414 -8.882 1.00 0.00 O ATOM 232 ND2 ASN A 17 2.089 8.252 -8.660 1.00 0.00 N ATOM 0 H ASN A 17 2.792 7.404 -5.827 1.00 0.00 H new ATOM 0 HA ASN A 17 1.690 4.992 -6.853 1.00 0.00 H new ATOM 0 HB2 ASN A 17 3.929 6.767 -7.802 1.00 0.00 H new ATOM 0 HB3 ASN A 17 3.365 5.353 -8.670 1.00 0.00 H new ATOM 0 HD21 ASN A 17 1.330 8.837 -9.009 1.00 0.00 H new ATOM 0 HD22 ASN A 17 2.976 8.676 -8.388 1.00 0.00 H new ATOM 239 N THR A 18 4.837 4.906 -5.755 1.00 0.00 N ATOM 240 CA THR A 18 5.879 4.006 -5.297 1.00 0.00 C ATOM 241 C THR A 18 5.369 3.112 -4.154 1.00 0.00 C ATOM 242 O THR A 18 5.602 1.900 -4.180 1.00 0.00 O ATOM 243 CB THR A 18 7.112 4.845 -4.927 1.00 0.00 C ATOM 244 OG1 THR A 18 7.347 5.805 -5.952 1.00 0.00 O ATOM 245 CG2 THR A 18 8.366 3.988 -4.774 1.00 0.00 C ATOM 0 H THR A 18 5.103 5.891 -5.745 1.00 0.00 H new ATOM 0 HA THR A 18 6.171 3.314 -6.087 1.00 0.00 H new ATOM 0 HB THR A 18 6.907 5.326 -3.971 1.00 0.00 H new ATOM 0 HG1 THR A 18 8.132 6.345 -5.721 1.00 0.00 H new ATOM 0 HG21 THR A 18 9.212 4.624 -4.512 1.00 0.00 H new ATOM 0 HG22 THR A 18 8.209 3.251 -3.987 1.00 0.00 H new ATOM 0 HG23 THR A 18 8.574 3.476 -5.714 1.00 0.00 H new ATOM 253 N ALA A 19 4.610 3.689 -3.214 1.00 0.00 N ATOM 254 CA ALA A 19 3.965 2.976 -2.127 1.00 0.00 C ATOM 255 C ALA A 19 3.026 1.889 -2.660 1.00 0.00 C ATOM 256 O ALA A 19 3.274 0.712 -2.397 1.00 0.00 O ATOM 257 CB ALA A 19 3.225 3.947 -1.206 1.00 0.00 C ATOM 0 H ALA A 19 4.429 4.693 -3.197 1.00 0.00 H new ATOM 0 HA ALA A 19 4.739 2.481 -1.540 1.00 0.00 H new ATOM 0 HB1 ALA A 19 2.749 3.391 -0.398 1.00 0.00 H new ATOM 0 HB2 ALA A 19 3.933 4.662 -0.786 1.00 0.00 H new ATOM 0 HB3 ALA A 19 2.465 4.481 -1.776 1.00 0.00 H new ATOM 263 N TRP A 20 1.971 2.272 -3.395 1.00 0.00 N ATOM 264 CA TRP A 20 0.977 1.389 -4.001 1.00 0.00 C ATOM 265 C TRP A 20 1.658 0.287 -4.802 1.00 0.00 C ATOM 266 O TRP A 20 1.359 -0.887 -4.604 1.00 0.00 O ATOM 267 CB TRP A 20 0.035 2.214 -4.896 1.00 0.00 C ATOM 268 CG TRP A 20 -1.006 1.467 -5.688 1.00 0.00 C ATOM 269 CD1 TRP A 20 -0.844 0.952 -6.926 1.00 0.00 C ATOM 270 CD2 TRP A 20 -2.392 1.180 -5.342 1.00 0.00 C ATOM 271 NE1 TRP A 20 -2.040 0.424 -7.379 1.00 0.00 N ATOM 272 CE2 TRP A 20 -3.034 0.517 -6.431 1.00 0.00 C ATOM 273 CE3 TRP A 20 -3.182 1.448 -4.216 1.00 0.00 C ATOM 274 CZ2 TRP A 20 -4.393 0.139 -6.385 1.00 0.00 C ATOM 275 CZ3 TRP A 20 -4.508 1.007 -4.144 1.00 0.00 C ATOM 276 CH2 TRP A 20 -5.113 0.329 -5.205 1.00 0.00 C ATOM 0 H TRP A 20 1.784 3.256 -3.589 1.00 0.00 H new ATOM 0 HA TRP A 20 0.391 0.915 -3.213 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -0.479 2.939 -4.265 1.00 0.00 H new ATOM 0 HB3 TRP A 20 0.648 2.780 -5.597 1.00 0.00 H new ATOM 0 HD1 TRP A 20 0.083 0.952 -7.481 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -2.170 0.015 -8.304 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -2.761 2.003 -3.391 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -4.870 -0.292 -7.253 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -5.078 1.195 -3.246 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -6.123 -0.043 -5.113 1.00 0.00 H new ATOM 287 N THR A 21 2.571 0.638 -5.705 1.00 0.00 N ATOM 288 CA THR A 21 3.292 -0.292 -6.550 1.00 0.00 C ATOM 289 C THR A 21 4.036 -1.322 -5.681 1.00 0.00 C ATOM 290 O THR A 21 3.886 -2.520 -5.925 1.00 0.00 O ATOM 291 CB THR A 21 4.182 0.506 -7.519 1.00 0.00 C ATOM 292 OG1 THR A 21 3.456 1.506 -8.214 1.00 0.00 O ATOM 293 CG2 THR A 21 4.751 -0.355 -8.633 1.00 0.00 C ATOM 0 H THR A 21 2.833 1.610 -5.869 1.00 0.00 H new ATOM 0 HA THR A 21 2.616 -0.881 -7.171 1.00 0.00 H new ATOM 0 HB THR A 21 4.958 0.918 -6.875 1.00 0.00 H new ATOM 0 HG1 THR A 21 3.353 2.294 -7.640 1.00 0.00 H new ATOM 0 HG21 THR A 21 5.371 0.259 -9.287 1.00 0.00 H new ATOM 0 HG22 THR A 21 5.357 -1.153 -8.203 1.00 0.00 H new ATOM 0 HG23 THR A 21 3.935 -0.790 -9.210 1.00 0.00 H new ATOM 301 N THR A 22 4.747 -0.916 -4.623 1.00 0.00 N ATOM 302 CA THR A 22 5.343 -1.859 -3.679 1.00 0.00 C ATOM 303 C THR A 22 4.260 -2.713 -2.997 1.00 0.00 C ATOM 304 O THR A 22 4.383 -3.937 -2.992 1.00 0.00 O ATOM 305 CB THR A 22 6.271 -1.102 -2.720 1.00 0.00 C ATOM 306 OG1 THR A 22 7.409 -0.675 -3.450 1.00 0.00 O ATOM 307 CG2 THR A 22 6.748 -1.952 -1.539 1.00 0.00 C ATOM 0 H THR A 22 4.922 0.064 -4.401 1.00 0.00 H new ATOM 0 HA THR A 22 5.970 -2.581 -4.202 1.00 0.00 H new ATOM 0 HB THR A 22 5.703 -0.268 -2.309 1.00 0.00 H new ATOM 0 HG1 THR A 22 8.081 -0.320 -2.831 1.00 0.00 H new ATOM 0 HG21 THR A 22 7.400 -1.355 -0.901 1.00 0.00 H new ATOM 0 HG22 THR A 22 5.887 -2.290 -0.963 1.00 0.00 H new ATOM 0 HG23 THR A 22 7.297 -2.817 -1.911 1.00 0.00 H new ATOM 315 N CYS A 23 3.163 -2.120 -2.506 1.00 0.00 N ATOM 316 CA CYS A 23 2.044 -2.854 -1.914 1.00 0.00 C ATOM 317 C CYS A 23 1.329 -3.796 -2.890 1.00 0.00 C ATOM 318 O CYS A 23 0.460 -4.547 -2.453 1.00 0.00 O ATOM 319 CB CYS A 23 0.969 -1.921 -1.339 1.00 0.00 C ATOM 320 SG CYS A 23 1.285 -0.549 -0.186 1.00 0.00 S ATOM 0 H CYS A 23 3.030 -1.109 -2.510 1.00 0.00 H new ATOM 0 HA CYS A 23 2.519 -3.439 -1.126 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.465 -1.479 -2.199 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.245 -2.568 -0.843 1.00 0.00 H new ATOM 325 N THR A 24 1.644 -3.789 -4.184 1.00 0.00 N ATOM 326 CA THR A 24 0.924 -4.570 -5.178 1.00 0.00 C ATOM 327 C THR A 24 1.867 -5.468 -5.994 1.00 0.00 C ATOM 328 O THR A 24 1.392 -6.128 -6.920 1.00 0.00 O ATOM 329 CB THR A 24 0.034 -3.636 -6.029 1.00 0.00 C ATOM 330 OG1 THR A 24 0.793 -2.571 -6.559 1.00 0.00 O ATOM 331 CG2 THR A 24 -1.121 -2.986 -5.254 1.00 0.00 C ATOM 0 H THR A 24 2.410 -3.237 -4.570 1.00 0.00 H new ATOM 0 HA THR A 24 0.255 -5.270 -4.677 1.00 0.00 H new ATOM 0 HB THR A 24 -0.376 -4.287 -6.801 1.00 0.00 H new ATOM 0 HG1 THR A 24 0.807 -1.829 -5.919 1.00 0.00 H new ATOM 0 HG21 THR A 24 -1.695 -2.347 -5.925 1.00 0.00 H new ATOM 0 HG22 THR A 24 -1.770 -3.763 -4.849 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.719 -2.386 -4.437 1.00 0.00 H new ATOM 339 N THR A 25 3.165 -5.538 -5.664 1.00 0.00 N ATOM 340 CA THR A 25 4.149 -6.351 -6.383 1.00 0.00 C ATOM 341 C THR A 25 4.978 -7.176 -5.377 1.00 0.00 C ATOM 342 O THR A 25 4.998 -6.844 -4.188 1.00 0.00 O ATOM 343 CB THR A 25 4.986 -5.439 -7.308 1.00 0.00 C ATOM 344 OG1 THR A 25 5.677 -4.420 -6.614 1.00 0.00 O ATOM 345 CG2 THR A 25 4.118 -4.751 -8.370 1.00 0.00 C ATOM 0 H THR A 25 3.563 -5.023 -4.879 1.00 0.00 H new ATOM 0 HA THR A 25 3.663 -7.079 -7.032 1.00 0.00 H new ATOM 0 HB THR A 25 5.706 -6.114 -7.771 1.00 0.00 H new ATOM 0 HG1 THR A 25 5.068 -3.673 -6.438 1.00 0.00 H new ATOM 0 HG21 THR A 25 4.745 -4.119 -8.999 1.00 0.00 H new ATOM 0 HG22 THR A 25 3.630 -5.506 -8.986 1.00 0.00 H new ATOM 0 HG23 THR A 25 3.361 -4.138 -7.880 1.00 0.00 H new ATOM 353 N PRO A 26 5.630 -8.283 -5.784 1.00 0.00 N ATOM 354 CA PRO A 26 6.173 -9.252 -4.841 1.00 0.00 C ATOM 355 C PRO A 26 7.419 -8.742 -4.124 1.00 0.00 C ATOM 356 O PRO A 26 8.526 -8.741 -4.667 1.00 0.00 O ATOM 357 CB PRO A 26 6.437 -10.531 -5.625 1.00 0.00 C ATOM 358 CG PRO A 26 6.638 -10.031 -7.053 1.00 0.00 C ATOM 359 CD PRO A 26 5.733 -8.802 -7.139 1.00 0.00 C ATOM 0 HA PRO A 26 5.458 -9.437 -4.040 1.00 0.00 H new ATOM 0 HB2 PRO A 26 7.318 -11.056 -5.255 1.00 0.00 H new ATOM 0 HB3 PRO A 26 5.600 -11.226 -5.556 1.00 0.00 H new ATOM 0 HG2 PRO A 26 7.680 -9.775 -7.244 1.00 0.00 H new ATOM 0 HG3 PRO A 26 6.356 -10.788 -7.785 1.00 0.00 H new ATOM 0 HD2 PRO A 26 6.153 -8.055 -7.812 1.00 0.00 H new ATOM 0 HD3 PRO A 26 4.751 -9.067 -7.531 1.00 0.00 H new ATOM 367 N GLY A 27 7.245 -8.385 -2.861 1.00 0.00 N ATOM 368 CA GLY A 27 8.288 -7.942 -1.960 1.00 0.00 C ATOM 369 C GLY A 27 7.838 -8.151 -0.522 1.00 0.00 C ATOM 370 O GLY A 27 6.715 -8.599 -0.264 1.00 0.00 O ATOM 0 H GLY A 27 6.326 -8.398 -2.419 1.00 0.00 H new ATOM 0 HA2 GLY A 27 9.207 -8.497 -2.149 1.00 0.00 H new ATOM 0 HA3 GLY A 27 8.510 -6.889 -2.133 1.00 0.00 H new ATOM 374 N GLN A 28 8.717 -7.762 0.400 1.00 0.00 N ATOM 375 CA GLN A 28 8.578 -7.759 1.853 1.00 0.00 C ATOM 376 C GLN A 28 7.148 -7.464 2.330 1.00 0.00 C ATOM 377 O GLN A 28 6.596 -8.199 3.154 1.00 0.00 O ATOM 378 CB GLN A 28 9.608 -6.754 2.416 1.00 0.00 C ATOM 379 CG GLN A 28 9.420 -5.308 1.904 1.00 0.00 C ATOM 380 CD GLN A 28 10.728 -4.564 1.672 1.00 0.00 C ATOM 381 OE1 GLN A 28 11.369 -4.115 2.613 1.00 0.00 O ATOM 382 NE2 GLN A 28 11.085 -4.287 0.427 1.00 0.00 N ATOM 0 H GLN A 28 9.631 -7.407 0.120 1.00 0.00 H new ATOM 0 HA GLN A 28 8.779 -8.760 2.235 1.00 0.00 H new ATOM 0 HB2 GLN A 28 9.543 -6.754 3.504 1.00 0.00 H new ATOM 0 HB3 GLN A 28 10.611 -7.093 2.156 1.00 0.00 H new ATOM 0 HG2 GLN A 28 8.857 -5.333 0.971 1.00 0.00 H new ATOM 0 HG3 GLN A 28 8.820 -4.752 2.624 1.00 0.00 H new ATOM 0 HE21 GLN A 28 10.547 -4.664 -0.354 1.00 0.00 H new ATOM 0 HE22 GLN A 28 11.898 -3.697 0.249 1.00 0.00 H new ATOM 391 N THR A 29 6.541 -6.406 1.799 1.00 0.00 N ATOM 392 CA THR A 29 5.266 -5.859 2.205 1.00 0.00 C ATOM 393 C THR A 29 4.542 -5.501 0.905 1.00 0.00 C ATOM 394 O THR A 29 4.723 -4.397 0.393 1.00 0.00 O ATOM 395 CB THR A 29 5.508 -4.656 3.145 1.00 0.00 C ATOM 396 OG1 THR A 29 6.334 -3.679 2.524 1.00 0.00 O ATOM 397 CG2 THR A 29 6.182 -5.065 4.458 1.00 0.00 C ATOM 0 H THR A 29 6.957 -5.883 1.029 1.00 0.00 H new ATOM 0 HA THR A 29 4.648 -6.552 2.776 1.00 0.00 H new ATOM 0 HB THR A 29 4.521 -4.247 3.359 1.00 0.00 H new ATOM 0 HG1 THR A 29 6.076 -3.583 1.583 1.00 0.00 H new ATOM 0 HG21 THR A 29 6.329 -4.183 5.082 1.00 0.00 H new ATOM 0 HG22 THR A 29 5.550 -5.780 4.984 1.00 0.00 H new ATOM 0 HG23 THR A 29 7.148 -5.523 4.244 1.00 0.00 H new ATOM 405 N CYS A 30 3.804 -6.456 0.343 1.00 0.00 N ATOM 406 CA CYS A 30 2.887 -6.259 -0.762 1.00 0.00 C ATOM 407 C CYS A 30 1.514 -5.971 -0.140 1.00 0.00 C ATOM 408 O CYS A 30 1.313 -4.937 0.480 1.00 0.00 O ATOM 409 CB CYS A 30 2.946 -7.486 -1.686 1.00 0.00 C ATOM 410 SG CYS A 30 1.834 -7.427 -3.119 1.00 0.00 S ATOM 0 H CYS A 30 3.835 -7.424 0.662 1.00 0.00 H new ATOM 0 HA CYS A 30 3.140 -5.414 -1.403 1.00 0.00 H new ATOM 0 HB2 CYS A 30 3.969 -7.602 -2.044 1.00 0.00 H new ATOM 0 HB3 CYS A 30 2.711 -8.374 -1.100 1.00 0.00 H new ATOM 0 HG CYS A 30 1.024 -6.417 -2.999 1.00 0.00 H new ATOM 415 N TYR A 31 0.593 -6.915 -0.207 1.00 0.00 N ATOM 416 CA TYR A 31 -0.727 -6.904 0.411 1.00 0.00 C ATOM 417 C TYR A 31 -0.755 -6.298 1.816 1.00 0.00 C ATOM 418 O TYR A 31 -1.663 -5.542 2.152 1.00 0.00 O ATOM 419 CB TYR A 31 -1.201 -8.355 0.433 1.00 0.00 C ATOM 420 CG TYR A 31 -2.580 -8.539 1.007 1.00 0.00 C ATOM 421 CD1 TYR A 31 -2.756 -8.575 2.403 1.00 0.00 C ATOM 422 CD2 TYR A 31 -3.685 -8.625 0.146 1.00 0.00 C ATOM 423 CE1 TYR A 31 -4.045 -8.686 2.942 1.00 0.00 C ATOM 424 CE2 TYR A 31 -4.971 -8.765 0.682 1.00 0.00 C ATOM 425 CZ TYR A 31 -5.156 -8.797 2.079 1.00 0.00 C ATOM 426 OH TYR A 31 -6.405 -8.976 2.575 1.00 0.00 O ATOM 0 H TYR A 31 0.757 -7.774 -0.733 1.00 0.00 H new ATOM 0 HA TYR A 31 -1.387 -6.261 -0.171 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -1.187 -8.747 -0.584 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -0.495 -8.949 1.013 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -1.899 -8.517 3.058 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -3.544 -8.583 -0.924 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -4.187 -8.687 4.013 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -5.823 -8.849 0.024 1.00 0.00 H new ATOM 0 HH TYR A 31 -6.750 -8.122 2.908 1.00 0.00 H new ATOM 436 N THR A 32 0.217 -6.608 2.664 1.00 0.00 N ATOM 437 CA THR A 32 0.210 -6.084 4.021 1.00 0.00 C ATOM 438 C THR A 32 0.576 -4.588 4.045 1.00 0.00 C ATOM 439 O THR A 32 0.028 -3.848 4.864 1.00 0.00 O ATOM 440 CB THR A 32 1.096 -6.958 4.918 1.00 0.00 C ATOM 441 OG1 THR A 32 0.906 -8.322 4.574 1.00 0.00 O ATOM 442 CG2 THR A 32 0.678 -6.766 6.374 1.00 0.00 C ATOM 0 H THR A 32 1.009 -7.211 2.440 1.00 0.00 H new ATOM 0 HA THR A 32 -0.799 -6.135 4.430 1.00 0.00 H new ATOM 0 HB THR A 32 2.140 -6.677 4.784 1.00 0.00 H new ATOM 0 HG1 THR A 32 1.471 -8.885 5.143 1.00 0.00 H new ATOM 0 HG21 THR A 32 1.304 -7.385 7.017 1.00 0.00 H new ATOM 0 HG22 THR A 32 0.796 -5.719 6.651 1.00 0.00 H new ATOM 0 HG23 THR A 32 -0.365 -7.057 6.494 1.00 0.00 H new ATOM 450 N CYS A 33 1.402 -4.113 3.103 1.00 0.00 N ATOM 451 CA CYS A 33 1.690 -2.695 2.877 1.00 0.00 C ATOM 452 C CYS A 33 0.421 -1.907 2.607 1.00 0.00 C ATOM 453 O CYS A 33 0.319 -0.783 3.081 1.00 0.00 O ATOM 454 CB CYS A 33 2.742 -2.517 1.781 1.00 0.00 C ATOM 455 SG CYS A 33 2.937 -0.947 0.932 1.00 0.00 S ATOM 0 H CYS A 33 1.902 -4.726 2.459 1.00 0.00 H new ATOM 0 HA CYS A 33 2.116 -2.284 3.792 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.708 -2.763 2.223 1.00 0.00 H new ATOM 0 HB3 CYS A 33 2.539 -3.269 1.019 1.00 0.00 H new ATOM 460 N CYS A 34 -0.588 -2.496 1.962 1.00 0.00 N ATOM 461 CA CYS A 34 -1.898 -1.871 1.813 1.00 0.00 C ATOM 462 C CYS A 34 -2.403 -1.307 3.149 1.00 0.00 C ATOM 463 O CYS A 34 -3.014 -0.243 3.160 1.00 0.00 O ATOM 464 CB CYS A 34 -2.882 -2.879 1.259 1.00 0.00 C ATOM 465 SG CYS A 34 -2.433 -3.596 -0.344 1.00 0.00 S ATOM 0 H CYS A 34 -0.518 -3.417 1.530 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.805 -1.037 1.118 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.995 -3.687 1.982 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -3.855 -2.398 1.164 1.00 0.00 H new ATOM 470 N SER A 35 -2.111 -1.986 4.264 1.00 0.00 N ATOM 471 CA SER A 35 -2.408 -1.468 5.600 1.00 0.00 C ATOM 472 C SER A 35 -1.321 -0.496 6.082 1.00 0.00 C ATOM 473 O SER A 35 -1.618 0.627 6.482 1.00 0.00 O ATOM 474 CB SER A 35 -2.694 -2.616 6.587 1.00 0.00 C ATOM 475 OG SER A 35 -1.560 -3.388 6.967 1.00 0.00 O ATOM 0 H SER A 35 -1.665 -2.903 4.264 1.00 0.00 H new ATOM 0 HA SER A 35 -3.324 -0.879 5.548 1.00 0.00 H new ATOM 0 HB2 SER A 35 -3.145 -2.196 7.486 1.00 0.00 H new ATOM 0 HB3 SER A 35 -3.433 -3.281 6.141 1.00 0.00 H new ATOM 0 HG SER A 35 -1.153 -3.786 6.169 1.00 0.00 H new ATOM 481 N SER A 36 -0.046 -0.886 6.040 1.00 0.00 N ATOM 482 CA SER A 36 1.079 -0.161 6.628 1.00 0.00 C ATOM 483 C SER A 36 1.590 0.961 5.708 1.00 0.00 C ATOM 484 O SER A 36 2.788 1.252 5.694 1.00 0.00 O ATOM 485 CB SER A 36 2.158 -1.180 7.034 1.00 0.00 C ATOM 486 OG SER A 36 2.324 -2.195 6.065 1.00 0.00 O ATOM 0 H SER A 36 0.241 -1.749 5.578 1.00 0.00 H new ATOM 0 HA SER A 36 0.757 0.363 7.528 1.00 0.00 H new ATOM 0 HB2 SER A 36 3.106 -0.663 7.183 1.00 0.00 H new ATOM 0 HB3 SER A 36 1.888 -1.632 7.989 1.00 0.00 H new ATOM 0 HG SER A 36 3.019 -2.819 6.361 1.00 0.00 H new ATOM 492 N CYS A 37 0.712 1.566 4.904 1.00 0.00 N ATOM 493 CA CYS A 37 1.015 2.695 4.033 1.00 0.00 C ATOM 494 C CYS A 37 -0.202 3.590 3.769 1.00 0.00 C ATOM 495 O CYS A 37 -0.005 4.765 3.457 1.00 0.00 O ATOM 496 CB CYS A 37 1.592 2.191 2.698 1.00 0.00 C ATOM 497 SG CYS A 37 3.403 2.228 2.602 1.00 0.00 S ATOM 0 H CYS A 37 -0.262 1.270 4.842 1.00 0.00 H new ATOM 0 HA CYS A 37 1.753 3.305 4.554 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.252 1.169 2.532 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.185 2.797 1.889 1.00 0.00 H new ATOM 502 N PHE A 38 -1.434 3.068 3.824 1.00 0.00 N ATOM 503 CA PHE A 38 -2.645 3.766 3.397 1.00 0.00 C ATOM 504 C PHE A 38 -3.727 3.617 4.471 1.00 0.00 C ATOM 505 O PHE A 38 -3.734 2.630 5.211 1.00 0.00 O ATOM 506 CB PHE A 38 -3.165 3.167 2.071 1.00 0.00 C ATOM 507 CG PHE A 38 -2.605 3.625 0.725 1.00 0.00 C ATOM 508 CD1 PHE A 38 -1.258 3.983 0.521 1.00 0.00 C ATOM 509 CD2 PHE A 38 -3.466 3.628 -0.388 1.00 0.00 C ATOM 510 CE1 PHE A 38 -0.790 4.369 -0.746 1.00 0.00 C ATOM 511 CE2 PHE A 38 -3.005 4.016 -1.654 1.00 0.00 C ATOM 512 CZ PHE A 38 -1.666 4.394 -1.839 1.00 0.00 C ATOM 0 H PHE A 38 -1.616 2.128 4.175 1.00 0.00 H new ATOM 0 HA PHE A 38 -2.410 4.820 3.249 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.016 2.089 2.128 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -4.241 3.339 2.044 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -0.572 3.960 1.355 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -4.496 3.327 -0.265 1.00 0.00 H new ATOM 0 HE1 PHE A 38 0.245 4.647 -0.878 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -3.685 4.024 -2.493 1.00 0.00 H new ATOM 0 HZ PHE A 38 -1.315 4.701 -2.813 1.00 0.00 H new ATOM 522 N ASP A 39 -4.683 4.555 4.481 1.00 0.00 N ATOM 523 CA ASP A 39 -5.897 4.497 5.303 1.00 0.00 C ATOM 524 C ASP A 39 -6.652 3.215 5.005 1.00 0.00 C ATOM 525 O ASP A 39 -6.531 2.658 3.916 1.00 0.00 O ATOM 526 CB ASP A 39 -6.915 5.608 4.967 1.00 0.00 C ATOM 527 CG ASP A 39 -6.463 7.063 5.015 1.00 0.00 C ATOM 528 OD1 ASP A 39 -5.414 7.376 5.615 1.00 0.00 O ATOM 529 OD2 ASP A 39 -7.217 7.908 4.476 1.00 0.00 O ATOM 0 H ASP A 39 -4.632 5.395 3.904 1.00 0.00 H new ATOM 0 HA ASP A 39 -5.549 4.588 6.332 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -7.295 5.414 3.964 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -7.756 5.502 5.652 1.00 0.00 H new ATOM 534 N VAL A 40 -7.589 2.864 5.876 1.00 0.00 N ATOM 535 CA VAL A 40 -8.536 1.780 5.703 1.00 0.00 C ATOM 536 C VAL A 40 -9.234 1.779 4.324 1.00 0.00 C ATOM 537 O VAL A 40 -9.438 0.723 3.718 1.00 0.00 O ATOM 538 CB VAL A 40 -9.517 1.853 6.891 1.00 0.00 C ATOM 539 CG1 VAL A 40 -10.301 3.181 6.946 1.00 0.00 C ATOM 540 CG2 VAL A 40 -10.499 0.684 6.849 1.00 0.00 C ATOM 0 H VAL A 40 -7.712 3.353 6.763 1.00 0.00 H new ATOM 0 HA VAL A 40 -8.013 0.824 5.706 1.00 0.00 H new ATOM 0 HB VAL A 40 -8.908 1.796 7.793 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -10.974 3.171 7.803 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -9.602 4.012 7.043 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -10.881 3.299 6.031 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -11.183 0.753 7.695 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -11.067 0.719 5.919 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -9.949 -0.255 6.903 1.00 0.00 H new ATOM 550 N VAL A 41 -9.612 2.955 3.807 1.00 0.00 N ATOM 551 CA VAL A 41 -10.285 3.094 2.516 1.00 0.00 C ATOM 552 C VAL A 41 -9.327 2.650 1.408 1.00 0.00 C ATOM 553 O VAL A 41 -9.703 1.912 0.487 1.00 0.00 O ATOM 554 CB VAL A 41 -10.744 4.557 2.314 1.00 0.00 C ATOM 555 CG1 VAL A 41 -11.766 4.659 1.176 1.00 0.00 C ATOM 556 CG2 VAL A 41 -11.408 5.133 3.574 1.00 0.00 C ATOM 0 H VAL A 41 -9.456 3.845 4.281 1.00 0.00 H new ATOM 0 HA VAL A 41 -11.173 2.463 2.484 1.00 0.00 H new ATOM 0 HB VAL A 41 -9.843 5.124 2.080 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -12.073 5.698 1.054 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -11.316 4.303 0.250 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -12.637 4.049 1.414 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -11.714 6.162 3.386 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -12.283 4.535 3.830 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -10.699 5.111 4.401 1.00 0.00 H new ATOM 566 N GLY A 42 -8.076 3.090 1.545 1.00 0.00 N ATOM 567 CA GLY A 42 -6.934 2.706 0.771 1.00 0.00 C ATOM 568 C GLY A 42 -6.711 1.203 0.812 1.00 0.00 C ATOM 569 O GLY A 42 -6.798 0.539 -0.219 1.00 0.00 O ATOM 0 H GLY A 42 -7.835 3.776 2.260 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -7.069 3.026 -0.262 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -6.048 3.216 1.150 1.00 0.00 H new ATOM 573 N GLU A 43 -6.438 0.687 2.003 1.00 0.00 N ATOM 574 CA GLU A 43 -6.109 -0.684 2.338 1.00 0.00 C ATOM 575 C GLU A 43 -6.964 -1.660 1.561 1.00 0.00 C ATOM 576 O GLU A 43 -6.412 -2.386 0.745 1.00 0.00 O ATOM 577 CB GLU A 43 -6.247 -0.862 3.850 1.00 0.00 C ATOM 578 CG GLU A 43 -5.936 -2.289 4.314 1.00 0.00 C ATOM 579 CD GLU A 43 -6.235 -2.425 5.800 1.00 0.00 C ATOM 580 OE1 GLU A 43 -5.760 -1.558 6.570 1.00 0.00 O ATOM 581 OE2 GLU A 43 -6.990 -3.352 6.187 1.00 0.00 O ATOM 0 H GLU A 43 -6.443 1.278 2.835 1.00 0.00 H new ATOM 0 HA GLU A 43 -5.079 -0.899 2.053 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -5.576 -0.167 4.355 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -7.262 -0.601 4.150 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -6.532 -3.004 3.747 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -4.889 -2.524 4.121 1.00 0.00 H new ATOM 588 N GLN A 44 -8.284 -1.656 1.749 1.00 0.00 N ATOM 589 CA GLN A 44 -9.156 -2.649 1.164 1.00 0.00 C ATOM 590 C GLN A 44 -9.058 -2.575 -0.360 1.00 0.00 C ATOM 591 O GLN A 44 -9.165 -3.596 -1.031 1.00 0.00 O ATOM 592 CB GLN A 44 -10.577 -2.376 1.680 1.00 0.00 C ATOM 593 CG GLN A 44 -11.634 -3.280 1.038 1.00 0.00 C ATOM 594 CD GLN A 44 -13.046 -2.776 1.304 1.00 0.00 C ATOM 595 OE1 GLN A 44 -13.835 -3.362 2.042 1.00 0.00 O ATOM 596 NE2 GLN A 44 -13.416 -1.675 0.671 1.00 0.00 N ATOM 0 H GLN A 44 -8.770 -0.959 2.314 1.00 0.00 H new ATOM 0 HA GLN A 44 -8.870 -3.662 1.448 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -10.597 -2.515 2.761 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -10.833 -1.334 1.487 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -11.463 -3.332 -0.037 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -11.530 -4.293 1.427 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -12.757 -1.192 0.060 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -14.360 -1.309 0.794 1.00 0.00 H new ATOM 605 N ALA A 45 -8.882 -1.376 -0.934 1.00 0.00 N ATOM 606 CA ALA A 45 -8.771 -1.272 -2.380 1.00 0.00 C ATOM 607 C ALA A 45 -7.447 -1.865 -2.861 1.00 0.00 C ATOM 608 O ALA A 45 -7.429 -2.653 -3.802 1.00 0.00 O ATOM 609 CB ALA A 45 -8.950 0.170 -2.873 1.00 0.00 C ATOM 0 H ALA A 45 -8.816 -0.492 -0.429 1.00 0.00 H new ATOM 0 HA ALA A 45 -9.585 -1.853 -2.814 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -8.859 0.197 -3.959 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -9.935 0.534 -2.582 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -8.183 0.804 -2.428 1.00 0.00 H new ATOM 615 N CYS A 46 -6.345 -1.495 -2.211 1.00 0.00 N ATOM 616 CA CYS A 46 -5.020 -2.014 -2.504 1.00 0.00 C ATOM 617 C CYS A 46 -5.015 -3.530 -2.351 1.00 0.00 C ATOM 618 O CYS A 46 -4.631 -4.208 -3.287 1.00 0.00 O ATOM 619 CB CYS A 46 -4.007 -1.311 -1.597 1.00 0.00 C ATOM 620 SG CYS A 46 -2.331 -1.982 -1.581 1.00 0.00 S ATOM 0 H CYS A 46 -6.353 -0.813 -1.453 1.00 0.00 H new ATOM 0 HA CYS A 46 -4.735 -1.808 -3.536 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -3.952 -0.264 -1.896 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -4.392 -1.331 -0.577 1.00 0.00 H new ATOM 625 N GLN A 47 -5.501 -4.072 -1.235 1.00 0.00 N ATOM 626 CA GLN A 47 -5.653 -5.507 -0.975 1.00 0.00 C ATOM 627 C GLN A 47 -6.478 -6.251 -2.043 1.00 0.00 C ATOM 628 O GLN A 47 -6.412 -7.478 -2.104 1.00 0.00 O ATOM 629 CB GLN A 47 -6.237 -5.704 0.440 1.00 0.00 C ATOM 630 CG GLN A 47 -5.174 -5.347 1.495 1.00 0.00 C ATOM 631 CD GLN A 47 -5.515 -5.650 2.947 1.00 0.00 C ATOM 632 OE1 GLN A 47 -6.675 -5.771 3.319 1.00 0.00 O ATOM 633 NE2 GLN A 47 -4.506 -5.732 3.811 1.00 0.00 N ATOM 0 H GLN A 47 -5.814 -3.499 -0.451 1.00 0.00 H new ATOM 0 HA GLN A 47 -4.662 -5.957 -1.032 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -7.118 -5.076 0.571 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -6.560 -6.737 0.570 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -4.256 -5.878 1.244 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -4.959 -4.282 1.412 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -3.545 -5.629 3.484 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -4.693 -5.898 4.800 1.00 0.00 H new ATOM 642 N MET A 48 -7.213 -5.549 -2.909 1.00 0.00 N ATOM 643 CA MET A 48 -8.004 -6.108 -4.011 1.00 0.00 C ATOM 644 C MET A 48 -7.371 -5.823 -5.381 1.00 0.00 C ATOM 645 O MET A 48 -7.889 -6.268 -6.411 1.00 0.00 O ATOM 646 CB MET A 48 -9.422 -5.536 -3.927 1.00 0.00 C ATOM 647 CG MET A 48 -10.105 -5.969 -2.626 1.00 0.00 C ATOM 648 SD MET A 48 -10.785 -7.645 -2.591 1.00 0.00 S ATOM 649 CE MET A 48 -11.699 -7.547 -1.024 1.00 0.00 C ATOM 0 H MET A 48 -7.277 -4.532 -2.860 1.00 0.00 H new ATOM 0 HA MET A 48 -8.033 -7.193 -3.912 1.00 0.00 H new ATOM 0 HB2 MET A 48 -9.384 -4.448 -3.979 1.00 0.00 H new ATOM 0 HB3 MET A 48 -10.008 -5.876 -4.781 1.00 0.00 H new ATOM 0 HG2 MET A 48 -9.383 -5.877 -1.815 1.00 0.00 H new ATOM 0 HG3 MET A 48 -10.913 -5.268 -2.415 1.00 0.00 H new ATOM 0 HE1 MET A 48 -12.192 -8.500 -0.830 1.00 0.00 H new ATOM 0 HE2 MET A 48 -11.007 -7.324 -0.212 1.00 0.00 H new ATOM 0 HE3 MET A 48 -12.448 -6.758 -1.088 1.00 0.00 H new ATOM 659 N SER A 49 -6.245 -5.112 -5.390 1.00 0.00 N ATOM 660 CA SER A 49 -5.373 -4.839 -6.515 1.00 0.00 C ATOM 661 C SER A 49 -3.942 -5.362 -6.252 1.00 0.00 C ATOM 662 O SER A 49 -3.051 -5.110 -7.073 1.00 0.00 O ATOM 663 CB SER A 49 -5.380 -3.325 -6.780 1.00 0.00 C ATOM 664 OG SER A 49 -6.692 -2.792 -6.913 1.00 0.00 O ATOM 0 H SER A 49 -5.896 -4.679 -4.535 1.00 0.00 H new ATOM 0 HA SER A 49 -5.738 -5.362 -7.399 1.00 0.00 H new ATOM 0 HB2 SER A 49 -4.868 -2.816 -5.964 1.00 0.00 H new ATOM 0 HB3 SER A 49 -4.815 -3.118 -7.689 1.00 0.00 H new ATOM 0 HG SER A 49 -7.091 -2.679 -6.025 1.00 0.00 H new ATOM 670 N ALA A 50 -3.698 -6.055 -5.131 1.00 0.00 N ATOM 671 CA ALA A 50 -2.386 -6.454 -4.628 1.00 0.00 C ATOM 672 C ALA A 50 -2.159 -7.937 -4.871 1.00 0.00 C ATOM 673 O ALA A 50 -2.870 -8.776 -4.309 1.00 0.00 O ATOM 674 CB ALA A 50 -2.250 -6.146 -3.131 1.00 0.00 C ATOM 0 H ALA A 50 -4.454 -6.367 -4.522 1.00 0.00 H new ATOM 0 HA ALA A 50 -1.632 -5.881 -5.167 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -1.263 -6.454 -2.784 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -2.375 -5.076 -2.967 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -3.015 -6.690 -2.577 1.00 0.00 H new ATOM 680 N GLN A 51 -1.183 -8.254 -5.720 1.00 0.00 N ATOM 681 CA GLN A 51 -0.881 -9.611 -6.135 1.00 0.00 C ATOM 682 C GLN A 51 0.631 -9.751 -6.203 1.00 0.00 C ATOM 683 O GLN A 51 1.254 -9.431 -7.218 1.00 0.00 O ATOM 684 CB GLN A 51 -1.567 -9.929 -7.469 1.00 0.00 C ATOM 685 CG GLN A 51 -3.089 -9.755 -7.371 1.00 0.00 C ATOM 686 CD GLN A 51 -3.779 -10.233 -8.631 1.00 0.00 C ATOM 687 OE1 GLN A 51 -4.106 -11.409 -8.748 1.00 0.00 O ATOM 688 NE2 GLN A 51 -4.042 -9.356 -9.585 1.00 0.00 N ATOM 0 H GLN A 51 -0.571 -7.556 -6.144 1.00 0.00 H new ATOM 0 HA GLN A 51 -1.268 -10.336 -5.418 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -1.174 -9.275 -8.247 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -1.334 -10.952 -7.765 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -3.466 -10.312 -6.513 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -3.327 -8.705 -7.199 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -3.763 -8.381 -9.473 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -4.523 -9.654 -10.433 1.00 0.00 H new