USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 259 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 3 THR OG1 : rot -26:sc= 0.318 USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=-0.054) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.0177 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -0.139 X(o=-0.14,f=-0.14) USER MOD Single : A 21 HIS : no HD1:sc= -0.123 K(o=-0.12,f=-0.63) USER MOD Single : A 22 ASN :FLIP amide:sc= 0.502 F(o=0,f=0.5) USER MOD Single : A 23 THR OG1 : rot 140:sc= 0.331 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -0.106 K(o=-0.11,f=-1.1) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00431) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 35 N THR A 3 -0.179 -3.016 -5.965 1.00 0.00 N ATOM 36 CA THR A 3 -0.322 -1.626 -6.348 1.00 0.00 C ATOM 37 C THR A 3 1.029 -1.188 -6.893 1.00 0.00 C ATOM 38 O THR A 3 2.060 -1.784 -6.582 1.00 0.00 O ATOM 39 CB THR A 3 -0.773 -0.762 -5.166 1.00 0.00 C ATOM 40 OG1 THR A 3 -0.131 -1.155 -3.959 1.00 0.00 O ATOM 41 CG2 THR A 3 -2.297 -0.893 -4.961 1.00 0.00 C ATOM 0 HA THR A 3 -1.096 -1.506 -7.106 1.00 0.00 H new ATOM 0 HB THR A 3 -0.504 0.268 -5.400 1.00 0.00 H new ATOM 0 HG1 THR A 3 0.118 -2.101 -4.014 1.00 0.00 H new ATOM 0 HG21 THR A 3 -2.605 -0.274 -4.118 1.00 0.00 H new ATOM 0 HG22 THR A 3 -2.815 -0.563 -5.862 1.00 0.00 H new ATOM 0 HG23 THR A 3 -2.549 -1.934 -4.758 1.00 0.00 H new ATOM 49 N ASN A 4 1.030 -0.124 -7.733 1.00 0.00 N ATOM 50 CA ASN A 4 2.206 0.407 -8.384 1.00 0.00 C ATOM 51 C ASN A 4 2.076 1.911 -8.375 1.00 0.00 C ATOM 52 O ASN A 4 2.196 2.574 -9.404 1.00 0.00 O ATOM 53 CB ASN A 4 2.444 -0.183 -9.816 1.00 0.00 C ATOM 54 CG ASN A 4 1.209 -0.167 -10.747 1.00 0.00 C ATOM 55 OD1 ASN A 4 0.244 -0.913 -10.539 1.00 0.00 O ATOM 56 ND2 ASN A 4 1.268 0.695 -11.807 1.00 0.00 N ATOM 0 H ASN A 4 0.179 0.387 -7.969 1.00 0.00 H new ATOM 0 HA ASN A 4 3.100 0.106 -7.837 1.00 0.00 H new ATOM 0 HB2 ASN A 4 3.247 0.378 -10.294 1.00 0.00 H new ATOM 0 HB3 ASN A 4 2.790 -1.212 -9.715 1.00 0.00 H new ATOM 0 HD21 ASN A 4 0.494 0.743 -12.469 1.00 0.00 H new ATOM 0 HD22 ASN A 4 2.086 1.290 -11.935 1.00 0.00 H new ATOM 63 N VAL A 5 1.858 2.476 -7.152 1.00 0.00 N ATOM 64 CA VAL A 5 1.813 3.902 -6.834 1.00 0.00 C ATOM 65 C VAL A 5 3.189 4.270 -6.289 1.00 0.00 C ATOM 66 O VAL A 5 4.115 3.469 -6.371 1.00 0.00 O ATOM 67 CB VAL A 5 0.669 4.239 -5.860 1.00 0.00 C ATOM 68 CG1 VAL A 5 0.208 5.706 -6.023 1.00 0.00 C ATOM 69 CG2 VAL A 5 -0.513 3.287 -6.129 1.00 0.00 C ATOM 0 H VAL A 5 1.702 1.899 -6.326 1.00 0.00 H new ATOM 0 HA VAL A 5 1.594 4.495 -7.722 1.00 0.00 H new ATOM 0 HB VAL A 5 1.029 4.113 -4.839 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -0.600 5.913 -5.322 1.00 0.00 H new ATOM 0 HG12 VAL A 5 1.044 6.375 -5.820 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -0.145 5.865 -7.042 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -1.329 3.517 -5.444 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -0.855 3.413 -7.156 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -0.192 2.256 -5.977 1.00 0.00 H new ATOM 79 N SER A 6 3.359 5.491 -5.725 1.00 0.00 N ATOM 80 CA SER A 6 4.566 5.953 -5.061 1.00 0.00 C ATOM 81 C SER A 6 4.253 6.164 -3.599 1.00 0.00 C ATOM 82 O SER A 6 3.259 6.798 -3.248 1.00 0.00 O ATOM 83 CB SER A 6 5.189 7.225 -5.699 1.00 0.00 C ATOM 84 OG SER A 6 4.222 8.227 -6.007 1.00 0.00 O ATOM 0 H SER A 6 2.621 6.195 -5.729 1.00 0.00 H new ATOM 0 HA SER A 6 5.330 5.185 -5.182 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.930 7.641 -5.016 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.717 6.946 -6.611 1.00 0.00 H new ATOM 0 HG SER A 6 4.670 9.003 -6.403 1.00 0.00 H new ATOM 90 N CYS A 7 5.132 5.617 -2.722 1.00 0.00 N ATOM 91 CA CYS A 7 5.004 5.715 -1.273 1.00 0.00 C ATOM 92 C CYS A 7 6.371 5.948 -0.677 1.00 0.00 C ATOM 93 O CYS A 7 7.392 5.508 -1.199 1.00 0.00 O ATOM 94 CB CYS A 7 4.263 4.504 -0.656 1.00 0.00 C ATOM 95 SG CYS A 7 4.104 4.453 1.171 1.00 0.00 S ATOM 0 H CYS A 7 5.954 5.092 -3.020 1.00 0.00 H new ATOM 0 HA CYS A 7 4.372 6.568 -1.027 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.260 4.470 -1.082 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.776 3.597 -0.975 1.00 0.00 H new ATOM 100 N THR A 8 6.374 6.659 0.482 1.00 0.00 N ATOM 101 CA THR A 8 7.526 6.981 1.306 1.00 0.00 C ATOM 102 C THR A 8 7.224 6.540 2.730 1.00 0.00 C ATOM 103 O THR A 8 8.040 5.864 3.354 1.00 0.00 O ATOM 104 CB THR A 8 7.951 8.456 1.230 1.00 0.00 C ATOM 105 OG1 THR A 8 6.851 9.357 1.362 1.00 0.00 O ATOM 106 CG2 THR A 8 8.635 8.708 -0.131 1.00 0.00 C ATOM 0 H THR A 8 5.511 7.036 0.872 1.00 0.00 H new ATOM 0 HA THR A 8 8.390 6.440 0.920 1.00 0.00 H new ATOM 0 HB THR A 8 8.630 8.642 2.062 1.00 0.00 H new ATOM 0 HG1 THR A 8 7.176 10.280 1.308 1.00 0.00 H new ATOM 0 HG21 THR A 8 8.941 9.752 -0.197 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.511 8.066 -0.222 1.00 0.00 H new ATOM 0 HG23 THR A 8 7.936 8.484 -0.937 1.00 0.00 H new ATOM 114 N THR A 9 6.032 6.934 3.273 1.00 0.00 N ATOM 115 CA THR A 9 5.587 6.689 4.641 1.00 0.00 C ATOM 116 C THR A 9 4.484 5.655 4.623 1.00 0.00 C ATOM 117 O THR A 9 3.542 5.763 3.842 1.00 0.00 O ATOM 118 CB THR A 9 5.108 7.964 5.351 1.00 0.00 C ATOM 119 OG1 THR A 9 4.249 8.768 4.545 1.00 0.00 O ATOM 120 CG2 THR A 9 6.343 8.802 5.721 1.00 0.00 C ATOM 0 H THR A 9 5.341 7.451 2.729 1.00 0.00 H new ATOM 0 HA THR A 9 6.444 6.324 5.208 1.00 0.00 H new ATOM 0 HB THR A 9 4.537 7.654 6.226 1.00 0.00 H new ATOM 0 HG1 THR A 9 3.976 9.563 5.050 1.00 0.00 H new ATOM 0 HG21 THR A 9 6.026 9.714 6.227 1.00 0.00 H new ATOM 0 HG22 THR A 9 6.989 8.225 6.383 1.00 0.00 H new ATOM 0 HG23 THR A 9 6.891 9.062 4.815 1.00 0.00 H new ATOM 128 N SER A 10 4.562 4.638 5.530 1.00 0.00 N ATOM 129 CA SER A 10 3.615 3.535 5.672 1.00 0.00 C ATOM 130 C SER A 10 2.467 3.909 6.605 1.00 0.00 C ATOM 131 O SER A 10 2.378 3.454 7.745 1.00 0.00 O ATOM 132 CB SER A 10 4.313 2.202 6.085 1.00 0.00 C ATOM 133 OG SER A 10 5.157 2.339 7.226 1.00 0.00 O ATOM 0 H SER A 10 5.327 4.579 6.203 1.00 0.00 H new ATOM 0 HA SER A 10 3.182 3.351 4.689 1.00 0.00 H new ATOM 0 HB2 SER A 10 3.552 1.450 6.293 1.00 0.00 H new ATOM 0 HB3 SER A 10 4.904 1.834 5.246 1.00 0.00 H new ATOM 0 HG SER A 10 5.564 1.473 7.438 1.00 0.00 H new ATOM 139 N LYS A 11 1.562 4.763 6.065 1.00 0.00 N ATOM 140 CA LYS A 11 0.358 5.267 6.685 1.00 0.00 C ATOM 141 C LYS A 11 -0.382 6.024 5.604 1.00 0.00 C ATOM 142 O LYS A 11 -1.611 5.992 5.559 1.00 0.00 O ATOM 143 CB LYS A 11 0.537 6.151 7.952 1.00 0.00 C ATOM 144 CG LYS A 11 -0.755 6.236 8.786 1.00 0.00 C ATOM 145 CD LYS A 11 -0.597 7.028 10.090 1.00 0.00 C ATOM 146 CE LYS A 11 -1.841 6.933 10.981 1.00 0.00 C ATOM 147 NZ LYS A 11 -1.690 7.764 12.197 1.00 0.00 N ATOM 0 H LYS A 11 1.682 5.129 5.121 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.189 4.409 7.077 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.339 5.744 8.567 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.842 7.154 7.654 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.536 6.699 8.183 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.091 5.226 9.023 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.269 6.655 10.637 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.399 8.074 9.856 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.718 7.257 10.422 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.010 5.894 11.265 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.546 7.682 12.782 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.866 7.437 12.741 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.552 8.758 11.923 1.00 0.00 H new ATOM 161 N GLU A 12 0.373 6.711 4.687 1.00 0.00 N ATOM 162 CA GLU A 12 -0.010 7.445 3.490 1.00 0.00 C ATOM 163 C GLU A 12 -0.925 6.749 2.484 1.00 0.00 C ATOM 164 O GLU A 12 -1.879 7.338 1.979 1.00 0.00 O ATOM 165 CB GLU A 12 1.312 7.800 2.755 1.00 0.00 C ATOM 166 CG GLU A 12 1.244 8.998 1.798 1.00 0.00 C ATOM 167 CD GLU A 12 2.603 9.254 1.136 1.00 0.00 C ATOM 168 OE1 GLU A 12 3.559 8.469 1.370 1.00 0.00 O ATOM 169 OE2 GLU A 12 2.696 10.255 0.376 1.00 0.00 O ATOM 0 H GLU A 12 1.385 6.751 4.810 1.00 0.00 H new ATOM 0 HA GLU A 12 -0.603 8.287 3.846 1.00 0.00 H new ATOM 0 HB2 GLU A 12 2.079 8.000 3.503 1.00 0.00 H new ATOM 0 HB3 GLU A 12 1.638 6.926 2.190 1.00 0.00 H new ATOM 0 HG2 GLU A 12 0.492 8.813 1.031 1.00 0.00 H new ATOM 0 HG3 GLU A 12 0.929 9.887 2.345 1.00 0.00 H new ATOM 189 N TRP A 14 -2.728 3.796 2.717 1.00 0.00 N ATOM 190 CA TRP A 14 -3.639 2.885 3.401 1.00 0.00 C ATOM 191 C TRP A 14 -5.068 2.997 2.897 1.00 0.00 C ATOM 192 O TRP A 14 -5.866 2.083 3.096 1.00 0.00 O ATOM 193 CB TRP A 14 -3.605 3.082 4.943 1.00 0.00 C ATOM 194 CG TRP A 14 -2.332 2.551 5.577 1.00 0.00 C ATOM 195 CD1 TRP A 14 -1.067 2.482 5.060 1.00 0.00 C ATOM 196 CD2 TRP A 14 -2.289 1.844 6.829 1.00 0.00 C ATOM 197 NE1 TRP A 14 -0.250 1.777 5.893 1.00 0.00 N ATOM 198 CE2 TRP A 14 -0.976 1.351 6.973 1.00 0.00 C ATOM 199 CE3 TRP A 14 -3.265 1.576 7.787 1.00 0.00 C ATOM 200 CZ2 TRP A 14 -0.623 0.548 8.047 1.00 0.00 C ATOM 201 CZ3 TRP A 14 -2.912 0.750 8.866 1.00 0.00 C ATOM 202 CH2 TRP A 14 -1.618 0.217 8.972 1.00 0.00 C ATOM 0 HA TRP A 14 -3.281 1.882 3.169 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -3.704 4.143 5.171 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -4.464 2.579 5.388 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -0.759 2.924 4.124 1.00 0.00 H new ATOM 0 HE1 TRP A 14 0.742 1.596 5.737 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -4.259 1.990 7.702 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 0.389 0.189 8.165 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -3.646 0.522 9.625 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -1.387 -0.460 9.781 1.00 0.00 H new ATOM 213 N SER A 15 -5.403 4.124 2.193 1.00 0.00 N ATOM 214 CA SER A 15 -6.646 4.385 1.482 1.00 0.00 C ATOM 215 C SER A 15 -6.550 3.914 0.036 1.00 0.00 C ATOM 216 O SER A 15 -7.506 4.040 -0.723 1.00 0.00 O ATOM 217 CB SER A 15 -7.047 5.892 1.558 1.00 0.00 C ATOM 218 OG SER A 15 -6.005 6.769 1.137 1.00 0.00 O ATOM 0 H SER A 15 -4.755 4.908 2.118 1.00 0.00 H new ATOM 0 HA SER A 15 -7.435 3.815 1.974 1.00 0.00 H new ATOM 0 HB2 SER A 15 -7.928 6.059 0.938 1.00 0.00 H new ATOM 0 HB3 SER A 15 -7.328 6.136 2.583 1.00 0.00 H new ATOM 0 HG SER A 15 -6.312 7.697 1.204 1.00 0.00 H new ATOM 224 N VAL A 16 -5.368 3.349 -0.358 1.00 0.00 N ATOM 225 CA VAL A 16 -5.063 2.783 -1.665 1.00 0.00 C ATOM 226 C VAL A 16 -5.310 1.285 -1.608 1.00 0.00 C ATOM 227 O VAL A 16 -5.826 0.711 -2.561 1.00 0.00 O ATOM 228 CB VAL A 16 -3.636 3.098 -2.127 1.00 0.00 C ATOM 229 CG1 VAL A 16 -3.391 2.611 -3.572 1.00 0.00 C ATOM 230 CG2 VAL A 16 -3.417 4.625 -2.040 1.00 0.00 C ATOM 0 H VAL A 16 -4.574 3.284 0.279 1.00 0.00 H new ATOM 0 HA VAL A 16 -5.717 3.242 -2.406 1.00 0.00 H new ATOM 0 HB VAL A 16 -2.931 2.575 -1.481 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -2.370 2.850 -3.868 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -3.541 1.532 -3.623 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -4.090 3.106 -4.246 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -2.405 4.867 -2.366 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -4.136 5.133 -2.683 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -3.555 4.954 -1.010 1.00 0.00 H new ATOM 240 N CYS A 17 -4.989 0.625 -0.454 1.00 0.00 N ATOM 241 CA CYS A 17 -5.314 -0.757 -0.095 1.00 0.00 C ATOM 242 C CYS A 17 -6.806 -1.020 0.143 1.00 0.00 C ATOM 243 O CYS A 17 -7.257 -2.161 0.065 1.00 0.00 O ATOM 244 CB CYS A 17 -4.557 -1.167 1.208 1.00 0.00 C ATOM 245 SG CYS A 17 -2.886 -1.808 0.904 1.00 0.00 S ATOM 0 H CYS A 17 -4.463 1.090 0.285 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.005 -1.348 -0.958 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.491 -0.302 1.868 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.138 -1.925 1.733 1.00 0.00 H new ATOM 250 N GLN A 18 -7.589 0.051 0.451 1.00 0.00 N ATOM 251 CA GLN A 18 -9.001 0.053 0.783 1.00 0.00 C ATOM 252 C GLN A 18 -9.874 0.138 -0.454 1.00 0.00 C ATOM 253 O GLN A 18 -10.811 -0.639 -0.630 1.00 0.00 O ATOM 254 CB GLN A 18 -9.278 1.257 1.718 1.00 0.00 C ATOM 255 CG GLN A 18 -10.492 1.101 2.647 1.00 0.00 C ATOM 256 CD GLN A 18 -11.848 1.217 1.941 1.00 0.00 C ATOM 257 OE1 GLN A 18 -12.618 0.249 1.902 1.00 0.00 O ATOM 258 NE2 GLN A 18 -12.139 2.430 1.383 1.00 0.00 N ATOM 0 H GLN A 18 -7.200 0.994 0.469 1.00 0.00 H new ATOM 0 HA GLN A 18 -9.248 -0.885 1.280 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -8.393 1.432 2.330 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -9.422 2.147 1.105 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -10.435 0.131 3.140 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -10.437 1.859 3.428 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -11.466 3.194 1.445 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -13.029 2.571 0.905 1.00 0.00 H new ATOM 267 N ARG A 19 -9.552 1.127 -1.329 1.00 0.00 N ATOM 268 CA ARG A 19 -10.225 1.498 -2.572 1.00 0.00 C ATOM 269 C ARG A 19 -10.023 0.531 -3.735 1.00 0.00 C ATOM 270 O ARG A 19 -10.864 0.471 -4.631 1.00 0.00 O ATOM 271 CB ARG A 19 -9.800 2.927 -3.023 1.00 0.00 C ATOM 272 CG ARG A 19 -10.344 4.038 -2.102 1.00 0.00 C ATOM 273 CD ARG A 19 -11.603 4.739 -2.642 1.00 0.00 C ATOM 274 NE ARG A 19 -12.736 3.746 -2.707 1.00 0.00 N ATOM 275 CZ ARG A 19 -13.600 3.612 -3.762 1.00 0.00 C ATOM 276 NH1 ARG A 19 -13.472 4.369 -4.888 1.00 0.00 N ATOM 277 NH2 ARG A 19 -14.609 2.696 -3.681 1.00 0.00 N ATOM 0 H ARG A 19 -8.745 1.727 -1.155 1.00 0.00 H new ATOM 0 HA ARG A 19 -11.286 1.461 -2.325 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -8.712 2.985 -3.049 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -10.153 3.101 -4.040 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -10.570 3.608 -1.126 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -9.563 4.783 -1.949 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -11.873 5.575 -1.997 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -11.408 5.151 -3.632 1.00 0.00 H new ATOM 0 HE ARG A 19 -12.869 3.128 -1.906 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -12.720 5.054 -4.959 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -14.128 4.250 -5.660 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -14.712 2.123 -2.843 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -15.260 2.585 -4.458 1.00 0.00 H new ATOM 291 N LEU A 20 -8.904 -0.252 -3.733 1.00 0.00 N ATOM 292 CA LEU A 20 -8.524 -1.244 -4.722 1.00 0.00 C ATOM 293 C LEU A 20 -9.087 -2.604 -4.353 1.00 0.00 C ATOM 294 O LEU A 20 -9.780 -3.240 -5.146 1.00 0.00 O ATOM 295 CB LEU A 20 -6.979 -1.290 -4.784 1.00 0.00 C ATOM 296 CG LEU A 20 -6.311 -1.716 -6.112 1.00 0.00 C ATOM 297 CD1 LEU A 20 -6.713 -3.094 -6.679 1.00 0.00 C ATOM 298 CD2 LEU A 20 -6.430 -0.619 -7.191 1.00 0.00 C ATOM 0 H LEU A 20 -8.216 -0.184 -2.983 1.00 0.00 H new ATOM 0 HA LEU A 20 -8.928 -0.976 -5.698 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -6.606 -0.298 -4.528 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -6.635 -1.971 -4.005 1.00 0.00 H new ATOM 0 HG LEU A 20 -5.266 -1.843 -5.830 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -6.177 -3.275 -7.611 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -6.461 -3.872 -5.958 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -7.786 -3.110 -6.869 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -5.948 -0.957 -8.108 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -7.482 -0.415 -7.388 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -5.943 0.291 -6.840 1.00 0.00 H new ATOM 310 N HIS A 21 -8.784 -3.066 -3.108 1.00 0.00 N ATOM 311 CA HIS A 21 -9.225 -4.322 -2.540 1.00 0.00 C ATOM 312 C HIS A 21 -10.295 -3.996 -1.519 1.00 0.00 C ATOM 313 O HIS A 21 -11.377 -3.540 -1.888 1.00 0.00 O ATOM 314 CB HIS A 21 -8.040 -5.105 -1.915 1.00 0.00 C ATOM 315 CG HIS A 21 -6.963 -5.382 -2.921 1.00 0.00 C ATOM 316 ND1 HIS A 21 -7.002 -6.396 -3.855 1.00 0.00 N ATOM 317 CD2 HIS A 21 -5.806 -4.704 -3.159 1.00 0.00 C ATOM 318 CE1 HIS A 21 -5.870 -6.285 -4.595 1.00 0.00 C ATOM 319 NE2 HIS A 21 -5.113 -5.276 -4.209 1.00 0.00 N ATOM 0 H HIS A 21 -8.199 -2.532 -2.465 1.00 0.00 H new ATOM 0 HA HIS A 21 -9.633 -4.974 -3.312 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -7.624 -4.533 -1.085 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -8.403 -6.046 -1.503 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -5.476 -3.839 -2.604 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -5.617 -6.948 -5.409 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -4.217 -4.983 -4.598 1.00 0.00 H new ATOM 327 N ASN A 22 -9.995 -4.223 -0.215 1.00 0.00 N ATOM 328 CA ASN A 22 -10.892 -4.008 0.906 1.00 0.00 C ATOM 329 C ASN A 22 -10.137 -4.389 2.163 1.00 0.00 C ATOM 330 O ASN A 22 -10.553 -5.284 2.897 1.00 0.00 O ATOM 331 CB ASN A 22 -12.294 -4.731 0.819 1.00 0.00 C ATOM 332 CG ASN A 22 -12.245 -6.198 0.329 1.00 0.00 C ATOM 333 OD1 ASN A 22 -12.830 -6.442 -0.884 1.00 0.00 O flip ATOM 334 ND2 ASN A 22 -11.719 -7.091 1.003 1.00 0.00 N flip ATOM 0 H ASN A 22 -9.082 -4.574 0.076 1.00 0.00 H new ATOM 0 HA ASN A 22 -11.173 -2.955 0.903 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -12.759 -4.708 1.805 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -12.938 -4.162 0.149 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -11.293 -6.867 1.903 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -11.711 -8.051 0.659 1.00 0.00 H new ATOM 341 N THR A 23 -8.998 -3.703 2.454 1.00 0.00 N ATOM 342 CA THR A 23 -8.182 -3.992 3.621 1.00 0.00 C ATOM 343 C THR A 23 -7.624 -2.673 4.114 1.00 0.00 C ATOM 344 O THR A 23 -7.895 -1.615 3.547 1.00 0.00 O ATOM 345 CB THR A 23 -7.136 -5.091 3.358 1.00 0.00 C ATOM 346 OG1 THR A 23 -6.680 -5.703 4.556 1.00 0.00 O ATOM 347 CG2 THR A 23 -5.926 -4.630 2.518 1.00 0.00 C ATOM 0 H THR A 23 -8.639 -2.942 1.877 1.00 0.00 H new ATOM 0 HA THR A 23 -8.781 -4.430 4.420 1.00 0.00 H new ATOM 0 HB THR A 23 -7.675 -5.828 2.763 1.00 0.00 H new ATOM 0 HG1 THR A 23 -6.584 -6.668 4.414 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.239 -5.465 2.380 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.271 -4.280 1.545 1.00 0.00 H new ATOM 0 HG23 THR A 23 -5.412 -3.819 3.034 1.00 0.00 H new ATOM 355 N SER A 24 -6.830 -2.728 5.216 1.00 0.00 N ATOM 356 CA SER A 24 -6.248 -1.591 5.896 1.00 0.00 C ATOM 357 C SER A 24 -4.896 -2.040 6.392 1.00 0.00 C ATOM 358 O SER A 24 -4.330 -1.430 7.295 1.00 0.00 O ATOM 359 CB SER A 24 -7.098 -1.085 7.100 1.00 0.00 C ATOM 360 OG SER A 24 -8.371 -0.621 6.672 1.00 0.00 O ATOM 0 H SER A 24 -6.581 -3.614 5.656 1.00 0.00 H new ATOM 0 HA SER A 24 -6.191 -0.754 5.200 1.00 0.00 H new ATOM 0 HB2 SER A 24 -7.226 -1.891 7.822 1.00 0.00 H new ATOM 0 HB3 SER A 24 -6.568 -0.281 7.610 1.00 0.00 H new ATOM 0 HG SER A 24 -8.884 -0.311 7.447 1.00 0.00 H new ATOM 366 N ARG A 25 -4.338 -3.132 5.795 1.00 0.00 N ATOM 367 CA ARG A 25 -2.998 -3.631 6.045 1.00 0.00 C ATOM 368 C ARG A 25 -2.250 -3.382 4.764 1.00 0.00 C ATOM 369 O ARG A 25 -2.640 -3.840 3.692 1.00 0.00 O ATOM 370 CB ARG A 25 -2.906 -5.133 6.431 1.00 0.00 C ATOM 371 CG ARG A 25 -3.482 -5.487 7.819 1.00 0.00 C ATOM 372 CD ARG A 25 -5.002 -5.713 7.872 1.00 0.00 C ATOM 373 NE ARG A 25 -5.364 -6.852 6.950 1.00 0.00 N ATOM 374 CZ ARG A 25 -5.560 -8.149 7.347 1.00 0.00 C ATOM 375 NH1 ARG A 25 -5.470 -8.511 8.658 1.00 0.00 N ATOM 376 NH2 ARG A 25 -5.849 -9.094 6.404 1.00 0.00 N ATOM 0 H ARG A 25 -4.844 -3.691 5.108 1.00 0.00 H new ATOM 0 HA ARG A 25 -2.587 -3.118 6.914 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -3.431 -5.719 5.676 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -1.860 -5.437 6.400 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -2.986 -6.389 8.178 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -3.228 -4.686 8.513 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -5.313 -5.941 8.892 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -5.528 -4.806 7.574 1.00 0.00 H new ATOM 0 HE ARG A 25 -5.471 -6.641 5.958 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -5.253 -7.810 9.367 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -5.620 -9.483 8.930 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -5.916 -8.830 5.421 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -5.998 -10.064 6.683 1.00 0.00 H new ATOM 390 N GLY A 26 -1.157 -2.602 4.885 1.00 0.00 N ATOM 391 CA GLY A 26 -0.409 -2.078 3.779 1.00 0.00 C ATOM 392 C GLY A 26 0.804 -1.468 4.391 1.00 0.00 C ATOM 393 O GLY A 26 0.754 -0.862 5.456 1.00 0.00 O ATOM 0 H GLY A 26 -0.779 -2.325 5.791 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -0.142 -2.865 3.074 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.987 -1.338 3.226 1.00 0.00 H new ATOM 397 N LYS A 27 1.957 -1.667 3.727 1.00 0.00 N ATOM 398 CA LYS A 27 3.233 -1.080 4.044 1.00 0.00 C ATOM 399 C LYS A 27 3.819 -0.885 2.674 1.00 0.00 C ATOM 400 O LYS A 27 3.400 -1.532 1.716 1.00 0.00 O ATOM 401 CB LYS A 27 4.071 -1.979 5.006 1.00 0.00 C ATOM 402 CG LYS A 27 5.568 -1.662 5.159 1.00 0.00 C ATOM 403 CD LYS A 27 6.335 -2.618 6.087 1.00 0.00 C ATOM 404 CE LYS A 27 6.643 -3.978 5.439 1.00 0.00 C ATOM 405 NZ LYS A 27 7.487 -4.812 6.326 1.00 0.00 N ATOM 0 H LYS A 27 2.006 -2.279 2.912 1.00 0.00 H new ATOM 0 HA LYS A 27 3.189 -0.148 4.607 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.615 -1.928 5.995 1.00 0.00 H new ATOM 0 HB3 LYS A 27 3.980 -3.010 4.665 1.00 0.00 H new ATOM 0 HG2 LYS A 27 6.033 -1.683 4.173 1.00 0.00 H new ATOM 0 HG3 LYS A 27 5.673 -0.646 5.539 1.00 0.00 H new ATOM 0 HD2 LYS A 27 7.270 -2.147 6.389 1.00 0.00 H new ATOM 0 HD3 LYS A 27 5.752 -2.779 6.994 1.00 0.00 H new ATOM 0 HE2 LYS A 27 5.711 -4.500 5.222 1.00 0.00 H new ATOM 0 HE3 LYS A 27 7.151 -3.824 4.487 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 7.680 -5.724 5.865 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 8.385 -4.322 6.513 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 6.989 -4.977 7.224 1.00 0.00 H new ATOM 419 N CYS A 28 4.818 0.019 2.546 1.00 0.00 N ATOM 420 CA CYS A 28 5.490 0.312 1.301 1.00 0.00 C ATOM 421 C CYS A 28 6.957 0.068 1.487 1.00 0.00 C ATOM 422 O CYS A 28 7.430 -0.179 2.596 1.00 0.00 O ATOM 423 CB CYS A 28 5.157 1.735 0.783 1.00 0.00 C ATOM 424 SG CYS A 28 5.548 3.180 1.810 1.00 0.00 S ATOM 0 H CYS A 28 5.171 0.565 3.332 1.00 0.00 H new ATOM 0 HA CYS A 28 5.130 -0.353 0.516 1.00 0.00 H new ATOM 0 HB2 CYS A 28 5.671 1.864 -0.169 1.00 0.00 H new ATOM 0 HB3 CYS A 28 4.088 1.764 0.574 1.00 0.00 H new ATOM 429 N MET A 29 7.716 0.106 0.358 1.00 0.00 N ATOM 430 CA MET A 29 9.091 -0.332 0.256 1.00 0.00 C ATOM 431 C MET A 29 9.993 0.873 0.343 1.00 0.00 C ATOM 432 O MET A 29 9.929 1.631 1.310 1.00 0.00 O ATOM 433 CB MET A 29 9.275 -1.207 -1.013 1.00 0.00 C ATOM 434 CG MET A 29 10.373 -2.277 -0.873 1.00 0.00 C ATOM 435 SD MET A 29 10.471 -3.391 -2.307 1.00 0.00 S ATOM 436 CE MET A 29 11.454 -4.666 -1.468 1.00 0.00 C ATOM 0 H MET A 29 7.351 0.460 -0.526 1.00 0.00 H new ATOM 0 HA MET A 29 9.372 -0.980 1.086 1.00 0.00 H new ATOM 0 HB2 MET A 29 8.330 -1.697 -1.246 1.00 0.00 H new ATOM 0 HB3 MET A 29 9.515 -0.561 -1.857 1.00 0.00 H new ATOM 0 HG2 MET A 29 11.336 -1.785 -0.736 1.00 0.00 H new ATOM 0 HG3 MET A 29 10.186 -2.866 0.025 1.00 0.00 H new ATOM 0 HE1 MET A 29 11.654 -5.485 -2.159 1.00 0.00 H new ATOM 0 HE2 MET A 29 12.398 -4.236 -1.133 1.00 0.00 H new ATOM 0 HE3 MET A 29 10.902 -5.044 -0.608 1.00 0.00 H new ATOM 446 N ASN A 30 10.837 1.102 -0.690 1.00 0.00 N ATOM 447 CA ASN A 30 11.709 2.251 -0.839 1.00 0.00 C ATOM 448 C ASN A 30 11.014 3.434 -1.496 1.00 0.00 C ATOM 449 O ASN A 30 11.215 4.580 -1.096 1.00 0.00 O ATOM 450 CB ASN A 30 13.062 1.890 -1.534 1.00 0.00 C ATOM 451 CG ASN A 30 12.908 1.055 -2.824 1.00 0.00 C ATOM 452 OD1 ASN A 30 12.612 -0.145 -2.772 1.00 0.00 O ATOM 453 ND2 ASN A 30 13.145 1.712 -3.999 1.00 0.00 N ATOM 0 H ASN A 30 10.919 0.449 -1.470 1.00 0.00 H new ATOM 0 HA ASN A 30 11.961 2.572 0.172 1.00 0.00 H new ATOM 0 HB2 ASN A 30 13.592 2.812 -1.772 1.00 0.00 H new ATOM 0 HB3 ASN A 30 13.684 1.338 -0.829 1.00 0.00 H new ATOM 0 HD21 ASN A 30 13.081 1.211 -4.885 1.00 0.00 H new ATOM 0 HD22 ASN A 30 13.386 2.703 -3.990 1.00 0.00 H new ATOM 460 N LYS A 31 10.197 3.164 -2.547 1.00 0.00 N ATOM 461 CA LYS A 31 9.649 4.175 -3.428 1.00 0.00 C ATOM 462 C LYS A 31 8.246 3.856 -3.907 1.00 0.00 C ATOM 463 O LYS A 31 7.711 4.664 -4.665 1.00 0.00 O ATOM 464 CB LYS A 31 10.525 4.344 -4.705 1.00 0.00 C ATOM 465 CG LYS A 31 11.901 4.991 -4.476 1.00 0.00 C ATOM 466 CD LYS A 31 12.810 4.931 -5.712 1.00 0.00 C ATOM 467 CE LYS A 31 12.343 5.805 -6.884 1.00 0.00 C ATOM 468 NZ LYS A 31 13.311 5.739 -8.003 1.00 0.00 N ATOM 0 H LYS A 31 9.909 2.217 -2.792 1.00 0.00 H new ATOM 0 HA LYS A 31 9.631 5.085 -2.828 1.00 0.00 H new ATOM 0 HB2 LYS A 31 10.674 3.363 -5.156 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.974 4.947 -5.427 1.00 0.00 H new ATOM 0 HG2 LYS A 31 11.762 6.032 -4.185 1.00 0.00 H new ATOM 0 HG3 LYS A 31 12.397 4.491 -3.644 1.00 0.00 H new ATOM 0 HD2 LYS A 31 13.816 5.237 -5.424 1.00 0.00 H new ATOM 0 HD3 LYS A 31 12.876 3.897 -6.050 1.00 0.00 H new ATOM 0 HE2 LYS A 31 11.362 5.472 -7.224 1.00 0.00 H new ATOM 0 HE3 LYS A 31 12.232 6.838 -6.553 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 12.978 6.337 -8.786 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 14.239 6.078 -7.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 13.397 4.756 -8.330 1.00 0.00 H new ATOM 482 N LYS A 32 7.594 2.710 -3.547 1.00 0.00 N ATOM 483 CA LYS A 32 6.351 2.335 -4.196 1.00 0.00 C ATOM 484 C LYS A 32 5.442 1.683 -3.212 1.00 0.00 C ATOM 485 O LYS A 32 5.906 1.066 -2.257 1.00 0.00 O ATOM 486 CB LYS A 32 6.540 1.435 -5.434 1.00 0.00 C ATOM 487 CG LYS A 32 6.997 -0.006 -5.166 1.00 0.00 C ATOM 488 CD LYS A 32 7.292 -0.744 -6.472 1.00 0.00 C ATOM 489 CE LYS A 32 7.493 -2.257 -6.304 1.00 0.00 C ATOM 490 NZ LYS A 32 8.622 -2.565 -5.396 1.00 0.00 N ATOM 0 H LYS A 32 7.917 2.062 -2.828 1.00 0.00 H new ATOM 0 HA LYS A 32 5.905 3.258 -4.565 1.00 0.00 H new ATOM 0 HB2 LYS A 32 5.596 1.399 -5.977 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.269 1.908 -6.092 1.00 0.00 H new ATOM 0 HG2 LYS A 32 7.890 0.003 -4.541 1.00 0.00 H new ATOM 0 HG3 LYS A 32 6.224 -0.538 -4.611 1.00 0.00 H new ATOM 0 HD2 LYS A 32 6.471 -0.572 -7.168 1.00 0.00 H new ATOM 0 HD3 LYS A 32 8.187 -0.317 -6.924 1.00 0.00 H new ATOM 0 HE2 LYS A 32 6.579 -2.704 -5.912 1.00 0.00 H new ATOM 0 HE3 LYS A 32 7.676 -2.710 -7.278 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 8.747 -3.596 -5.335 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 9.492 -2.132 -5.765 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 8.420 -2.184 -4.450 1.00 0.00 H new ATOM 517 N ARG A 34 2.610 -0.946 -1.696 1.00 0.00 N ATOM 518 CA ARG A 34 2.390 -2.374 -1.675 1.00 0.00 C ATOM 519 C ARG A 34 1.230 -2.576 -0.729 1.00 0.00 C ATOM 520 O ARG A 34 0.765 -1.630 -0.093 1.00 0.00 O ATOM 521 CB ARG A 34 3.669 -3.157 -1.267 1.00 0.00 C ATOM 522 CG ARG A 34 3.737 -4.582 -1.841 1.00 0.00 C ATOM 523 CD ARG A 34 5.088 -5.248 -1.569 1.00 0.00 C ATOM 524 NE ARG A 34 5.110 -6.588 -2.249 1.00 0.00 N ATOM 525 CZ ARG A 34 6.193 -7.425 -2.199 1.00 0.00 C ATOM 526 NH1 ARG A 34 7.299 -7.089 -1.475 1.00 0.00 N ATOM 527 NH2 ARG A 34 6.169 -8.605 -2.882 1.00 0.00 N ATOM 0 HA ARG A 34 2.156 -2.770 -2.663 1.00 0.00 H new ATOM 0 HB2 ARG A 34 4.545 -2.600 -1.599 1.00 0.00 H new ATOM 0 HB3 ARG A 34 3.719 -3.211 -0.179 1.00 0.00 H new ATOM 0 HG2 ARG A 34 2.941 -5.186 -1.405 1.00 0.00 H new ATOM 0 HG3 ARG A 34 3.560 -4.548 -2.916 1.00 0.00 H new ATOM 0 HD2 ARG A 34 5.899 -4.622 -1.941 1.00 0.00 H new ATOM 0 HD3 ARG A 34 5.242 -5.366 -0.496 1.00 0.00 H new ATOM 0 HE ARG A 34 4.285 -6.886 -2.769 1.00 0.00 H new ATOM 0 HH11 ARG A 34 7.325 -6.207 -0.964 1.00 0.00 H new ATOM 0 HH12 ARG A 34 8.100 -7.720 -1.445 1.00 0.00 H new ATOM 0 HH21 ARG A 34 5.346 -8.862 -3.428 1.00 0.00 H new ATOM 0 HH22 ARG A 34 6.974 -9.231 -2.847 1.00 0.00 H new ATOM 541 N CYS A 35 0.716 -3.827 -0.631 1.00 0.00 N ATOM 542 CA CYS A 35 -0.455 -4.163 0.134 1.00 0.00 C ATOM 543 C CYS A 35 -0.156 -5.528 0.681 1.00 0.00 C ATOM 544 O CYS A 35 0.587 -6.309 0.087 1.00 0.00 O ATOM 545 CB CYS A 35 -1.772 -4.118 -0.700 1.00 0.00 C ATOM 546 SG CYS A 35 -3.231 -3.730 0.318 1.00 0.00 S ATOM 0 H CYS A 35 1.132 -4.631 -1.102 1.00 0.00 H new ATOM 0 HA CYS A 35 -0.645 -3.435 0.923 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.674 -3.371 -1.488 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.921 -5.080 -1.190 1.00 0.00 H new ATOM 551 N TYR A 36 -0.714 -5.807 1.876 1.00 0.00 N ATOM 552 CA TYR A 36 -0.291 -6.886 2.739 1.00 0.00 C ATOM 553 C TYR A 36 -1.529 -7.431 3.397 1.00 0.00 C ATOM 554 O TYR A 36 -1.663 -7.403 4.618 1.00 0.00 O ATOM 555 CB TYR A 36 0.718 -6.355 3.804 1.00 0.00 C ATOM 556 CG TYR A 36 2.121 -6.282 3.259 1.00 0.00 C ATOM 557 CD1 TYR A 36 2.754 -7.405 2.693 1.00 0.00 C ATOM 558 CD2 TYR A 36 2.837 -5.080 3.343 1.00 0.00 C ATOM 559 CE1 TYR A 36 4.075 -7.320 2.230 1.00 0.00 C ATOM 560 CE2 TYR A 36 4.148 -4.986 2.871 1.00 0.00 C ATOM 561 CZ TYR A 36 4.778 -6.110 2.326 1.00 0.00 C ATOM 562 OH TYR A 36 6.125 -6.032 1.910 1.00 0.00 O ATOM 0 H TYR A 36 -1.488 -5.265 2.261 1.00 0.00 H new ATOM 0 HA TYR A 36 0.216 -7.669 2.174 1.00 0.00 H new ATOM 0 HB2 TYR A 36 0.406 -5.366 4.138 1.00 0.00 H new ATOM 0 HB3 TYR A 36 0.701 -7.007 4.677 1.00 0.00 H new ATOM 0 HD1 TYR A 36 2.218 -8.339 2.615 1.00 0.00 H new ATOM 0 HD2 TYR A 36 2.367 -4.212 3.780 1.00 0.00 H new ATOM 0 HE1 TYR A 36 4.552 -8.188 1.799 1.00 0.00 H new ATOM 0 HE2 TYR A 36 4.676 -4.045 2.927 1.00 0.00 H new ATOM 0 HH TYR A 36 6.457 -5.120 2.045 1.00 0.00 H new ATOM 572 N SER A 37 -2.464 -7.980 2.580 1.00 0.00 N ATOM 573 CA SER A 37 -3.690 -8.604 3.038 1.00 0.00 C ATOM 574 C SER A 37 -3.383 -10.067 3.412 1.00 0.00 C ATOM 575 O SER A 37 -2.976 -10.836 2.501 1.00 0.00 O ATOM 576 CB SER A 37 -4.802 -8.561 1.960 1.00 0.00 C ATOM 577 OG SER A 37 -6.052 -9.004 2.475 1.00 0.00 O ATOM 578 OXT SER A 37 -3.541 -10.420 4.611 1.00 0.00 O ATOM 0 H SER A 37 -2.365 -7.991 1.565 1.00 0.00 H new ATOM 0 HA SER A 37 -4.058 -8.052 3.903 1.00 0.00 H new ATOM 0 HB2 SER A 37 -4.904 -7.543 1.583 1.00 0.00 H new ATOM 0 HB3 SER A 37 -4.514 -9.187 1.115 1.00 0.00 H new ATOM 0 HG SER A 37 -6.730 -8.962 1.769 1.00 0.00 H new