USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 172 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 2 SER OG : rot -161:sc= -1.5! USER MOD Set 1.2: A 15 GLN : amide:sc= 0.38 K(o=-1.1,f=-3.9!) USER MOD Set 2.1: A 1 ARG N :NH3+ 144:sc= -0.821 (180deg=-0.329) USER MOD Set 2.2: A 26 LYS NZ :NH3+ -122:sc= 0.325 (180deg=0.139) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.23 X(o=-0.23,f=-0.47) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -4.410 9.415 -0.070 1.00 0.00 N ATOM 2 CA ARG A 1 -5.518 9.528 -1.058 1.00 0.00 C ATOM 3 C ARG A 1 -5.916 8.131 -1.540 1.00 0.00 C ATOM 4 O ARG A 1 -5.378 7.618 -2.501 1.00 0.00 O ATOM 5 CB ARG A 1 -5.054 10.366 -2.252 1.00 0.00 C ATOM 6 CG ARG A 1 -4.960 11.837 -1.839 1.00 0.00 C ATOM 7 CD ARG A 1 -3.539 12.348 -2.087 1.00 0.00 C ATOM 8 NE ARG A 1 -3.393 12.728 -3.521 1.00 0.00 N ATOM 9 CZ ARG A 1 -2.248 12.565 -4.125 1.00 0.00 C ATOM 10 NH1 ARG A 1 -1.873 11.373 -4.503 1.00 0.00 N ATOM 11 NH2 ARG A 1 -1.477 13.593 -4.350 1.00 0.00 N ATOM 0 H1 ARG A 1 -3.757 10.216 -0.188 1.00 0.00 H new ATOM 0 H2 ARG A 1 -4.801 9.427 0.893 1.00 0.00 H new ATOM 0 H3 ARG A 1 -3.897 8.524 -0.224 1.00 0.00 H new ATOM 0 HA ARG A 1 -6.376 10.009 -0.588 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -4.084 10.013 -2.602 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -5.752 10.254 -3.081 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -5.676 12.431 -2.407 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -5.219 11.947 -0.786 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -3.333 13.207 -1.449 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -2.813 11.577 -1.828 1.00 0.00 H new ATOM 0 HE ARG A 1 -4.188 13.115 -4.030 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -2.475 10.569 -4.326 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -0.978 11.246 -4.975 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -1.769 14.524 -4.054 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -0.582 13.466 -4.822 1.00 0.00 H new ATOM 27 N SER A 2 -6.859 7.514 -0.882 1.00 0.00 N ATOM 28 CA SER A 2 -7.294 6.152 -1.303 1.00 0.00 C ATOM 29 C SER A 2 -6.086 5.212 -1.324 1.00 0.00 C ATOM 30 O SER A 2 -5.327 5.181 -2.272 1.00 0.00 O ATOM 31 CB SER A 2 -7.921 6.232 -2.698 1.00 0.00 C ATOM 32 OG SER A 2 -7.330 5.253 -3.544 1.00 0.00 O ATOM 0 H SER A 2 -7.347 7.894 -0.071 1.00 0.00 H new ATOM 0 HA SER A 2 -8.031 5.766 -0.599 1.00 0.00 H new ATOM 0 HB2 SER A 2 -8.997 6.070 -2.634 1.00 0.00 H new ATOM 0 HB3 SER A 2 -7.773 7.227 -3.118 1.00 0.00 H new ATOM 0 HG SER A 2 -7.488 5.492 -4.481 1.00 0.00 H new ATOM 38 N CYS A 3 -5.902 4.445 -0.282 1.00 0.00 N ATOM 39 CA CYS A 3 -4.758 3.513 -0.224 1.00 0.00 C ATOM 40 C CYS A 3 -5.181 2.264 0.545 1.00 0.00 C ATOM 41 O CYS A 3 -5.104 2.197 1.757 1.00 0.00 O ATOM 42 CB CYS A 3 -3.603 4.206 0.485 1.00 0.00 C ATOM 43 SG CYS A 3 -3.018 5.614 -0.513 1.00 0.00 S ATOM 0 H CYS A 3 -6.509 4.431 0.538 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.442 3.224 -1.226 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.924 4.553 1.467 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.788 3.500 0.647 1.00 0.00 H new ATOM 48 N CYS A 4 -5.626 1.278 -0.171 1.00 0.00 N ATOM 49 CA CYS A 4 -6.069 0.002 0.455 1.00 0.00 C ATOM 50 C CYS A 4 -4.979 -0.490 1.416 1.00 0.00 C ATOM 51 O CYS A 4 -3.895 0.051 1.427 1.00 0.00 O ATOM 52 CB CYS A 4 -6.264 -1.006 -0.673 1.00 0.00 C ATOM 53 SG CYS A 4 -7.862 -0.727 -1.489 1.00 0.00 S ATOM 0 H CYS A 4 -5.704 1.300 -1.188 1.00 0.00 H new ATOM 0 HA CYS A 4 -6.994 0.133 1.016 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -5.455 -0.913 -1.398 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -6.222 -2.020 -0.276 1.00 0.00 H new ATOM 58 N PRO A 5 -5.286 -1.508 2.191 1.00 0.00 N ATOM 59 CA PRO A 5 -4.318 -2.079 3.150 1.00 0.00 C ATOM 60 C PRO A 5 -3.203 -2.818 2.403 1.00 0.00 C ATOM 61 O PRO A 5 -3.347 -3.172 1.250 1.00 0.00 O ATOM 62 CB PRO A 5 -5.165 -3.021 4.010 1.00 0.00 C ATOM 63 CG PRO A 5 -6.427 -3.348 3.182 1.00 0.00 C ATOM 64 CD PRO A 5 -6.602 -2.187 2.183 1.00 0.00 C ATOM 0 HA PRO A 5 -3.811 -1.329 3.757 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -4.613 -3.929 4.251 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -5.432 -2.549 4.956 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -6.313 -4.297 2.659 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -7.301 -3.442 3.826 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -6.857 -2.551 1.188 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -7.401 -1.513 2.490 1.00 0.00 H new ATOM 72 N CYS A 6 -2.078 -3.021 3.038 1.00 0.00 N ATOM 73 CA CYS A 6 -0.949 -3.696 2.347 1.00 0.00 C ATOM 74 C CYS A 6 -1.372 -5.057 1.777 1.00 0.00 C ATOM 75 O CYS A 6 -1.465 -5.231 0.578 1.00 0.00 O ATOM 76 CB CYS A 6 0.222 -3.881 3.301 1.00 0.00 C ATOM 77 SG CYS A 6 -0.325 -4.257 4.980 1.00 0.00 S ATOM 0 H CYS A 6 -1.896 -2.748 4.004 1.00 0.00 H new ATOM 0 HA CYS A 6 -0.643 -3.058 1.518 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.861 -4.687 2.939 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.827 -2.975 3.312 1.00 0.00 H new ATOM 82 N TYR A 7 -1.609 -6.026 2.617 1.00 0.00 N ATOM 83 CA TYR A 7 -2.001 -7.377 2.111 1.00 0.00 C ATOM 84 C TYR A 7 -3.014 -7.245 0.997 1.00 0.00 C ATOM 85 O TYR A 7 -3.003 -7.992 0.038 1.00 0.00 O ATOM 86 CB TYR A 7 -2.638 -8.223 3.217 1.00 0.00 C ATOM 87 CG TYR A 7 -3.012 -7.367 4.406 1.00 0.00 C ATOM 88 CD1 TYR A 7 -4.270 -6.755 4.459 1.00 0.00 C ATOM 89 CD2 TYR A 7 -2.101 -7.186 5.453 1.00 0.00 C ATOM 90 CE1 TYR A 7 -4.617 -5.962 5.560 1.00 0.00 C ATOM 91 CE2 TYR A 7 -2.448 -6.393 6.553 1.00 0.00 C ATOM 92 CZ TYR A 7 -3.706 -5.781 6.607 1.00 0.00 C ATOM 93 OH TYR A 7 -4.047 -4.999 7.693 1.00 0.00 O ATOM 0 H TYR A 7 -1.549 -5.944 3.632 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.092 -7.861 1.754 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -3.526 -8.724 2.831 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -1.943 -9.002 3.530 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -4.973 -6.894 3.651 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -1.131 -7.658 5.412 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -5.588 -5.490 5.601 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -1.745 -6.253 7.361 1.00 0.00 H new ATOM 0 HH TYR A 7 -3.302 -4.979 8.329 1.00 0.00 H new ATOM 103 N TRP A 8 -3.911 -6.326 1.121 1.00 0.00 N ATOM 104 CA TRP A 8 -4.939 -6.185 0.073 1.00 0.00 C ATOM 105 C TRP A 8 -4.906 -4.772 -0.513 1.00 0.00 C ATOM 106 O TRP A 8 -5.833 -4.007 -0.351 1.00 0.00 O ATOM 107 CB TRP A 8 -6.314 -6.460 0.676 1.00 0.00 C ATOM 108 CG TRP A 8 -7.327 -6.456 -0.413 1.00 0.00 C ATOM 109 CD1 TRP A 8 -7.058 -6.669 -1.717 1.00 0.00 C ATOM 110 CD2 TRP A 8 -8.753 -6.214 -0.329 1.00 0.00 C ATOM 111 NE1 TRP A 8 -8.228 -6.595 -2.438 1.00 0.00 N ATOM 112 CE2 TRP A 8 -9.299 -6.310 -1.629 1.00 0.00 C ATOM 113 CE3 TRP A 8 -9.621 -5.928 0.736 1.00 0.00 C ATOM 114 CZ2 TRP A 8 -10.649 -6.126 -1.866 1.00 0.00 C ATOM 115 CZ3 TRP A 8 -10.988 -5.733 0.498 1.00 0.00 C ATOM 116 CH2 TRP A 8 -11.499 -5.833 -0.804 1.00 0.00 C ATOM 0 H TRP A 8 -3.978 -5.669 1.898 1.00 0.00 H new ATOM 0 HA TRP A 8 -4.738 -6.900 -0.725 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -6.315 -7.422 1.189 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -6.558 -5.702 1.420 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -6.080 -6.866 -2.130 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -8.291 -6.734 -3.446 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -9.234 -5.858 1.742 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -11.041 -6.209 -2.869 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -11.650 -5.505 1.320 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -12.553 -5.682 -0.983 1.00 0.00 H new ATOM 127 N GLY A 9 -3.845 -4.420 -1.180 1.00 0.00 N ATOM 128 CA GLY A 9 -3.742 -3.050 -1.767 1.00 0.00 C ATOM 129 C GLY A 9 -4.679 -2.895 -2.975 1.00 0.00 C ATOM 130 O GLY A 9 -5.082 -1.803 -3.316 1.00 0.00 O ATOM 0 H GLY A 9 -3.039 -5.022 -1.347 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.993 -2.307 -1.010 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.714 -2.858 -2.073 1.00 0.00 H new ATOM 134 N GLY A 10 -5.017 -3.966 -3.638 1.00 0.00 N ATOM 135 CA GLY A 10 -5.906 -3.856 -4.829 1.00 0.00 C ATOM 136 C GLY A 10 -7.377 -3.843 -4.411 1.00 0.00 C ATOM 137 O GLY A 10 -8.259 -4.129 -5.197 1.00 0.00 O ATOM 0 H GLY A 10 -4.716 -4.913 -3.407 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -5.672 -2.945 -5.380 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -5.723 -4.692 -5.504 1.00 0.00 H new ATOM 141 N CYS A 11 -7.645 -3.541 -3.180 1.00 0.00 N ATOM 142 CA CYS A 11 -9.042 -3.535 -2.691 1.00 0.00 C ATOM 143 C CYS A 11 -9.839 -2.341 -3.276 1.00 0.00 C ATOM 144 O CYS A 11 -9.296 -1.533 -4.003 1.00 0.00 O ATOM 145 CB CYS A 11 -8.991 -3.534 -1.160 1.00 0.00 C ATOM 146 SG CYS A 11 -9.190 -1.864 -0.472 1.00 0.00 S ATOM 0 H CYS A 11 -6.945 -3.294 -2.481 1.00 0.00 H new ATOM 0 HA CYS A 11 -9.578 -4.422 -3.028 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -9.776 -4.182 -0.771 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -8.040 -3.951 -0.829 1.00 0.00 H new ATOM 151 N PRO A 12 -11.125 -2.321 -2.985 1.00 0.00 N ATOM 152 CA PRO A 12 -12.076 -1.307 -3.510 1.00 0.00 C ATOM 153 C PRO A 12 -11.974 0.068 -2.826 1.00 0.00 C ATOM 154 O PRO A 12 -11.818 1.078 -3.483 1.00 0.00 O ATOM 155 CB PRO A 12 -13.445 -1.928 -3.208 1.00 0.00 C ATOM 156 CG PRO A 12 -13.230 -2.911 -2.045 1.00 0.00 C ATOM 157 CD PRO A 12 -11.755 -3.321 -2.102 1.00 0.00 C ATOM 0 HA PRO A 12 -11.879 -1.102 -4.562 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -14.169 -1.159 -2.938 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -13.839 -2.443 -4.084 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -13.468 -2.443 -1.090 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -13.880 -3.780 -2.144 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -11.303 -3.315 -1.110 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.639 -4.330 -2.499 1.00 0.00 H new ATOM 165 N TRP A 13 -12.118 0.132 -1.528 1.00 0.00 N ATOM 166 CA TRP A 13 -12.093 1.464 -0.837 1.00 0.00 C ATOM 167 C TRP A 13 -10.678 2.048 -0.751 1.00 0.00 C ATOM 168 O TRP A 13 -10.398 2.851 0.117 1.00 0.00 O ATOM 169 CB TRP A 13 -12.635 1.309 0.585 1.00 0.00 C ATOM 170 CG TRP A 13 -11.638 0.556 1.398 1.00 0.00 C ATOM 171 CD1 TRP A 13 -10.581 1.097 2.048 1.00 0.00 C ATOM 172 CD2 TRP A 13 -11.585 -0.870 1.643 1.00 0.00 C ATOM 173 NE1 TRP A 13 -9.878 0.082 2.671 1.00 0.00 N ATOM 174 CE2 TRP A 13 -10.461 -1.150 2.452 1.00 0.00 C ATOM 175 CE3 TRP A 13 -12.399 -1.933 1.239 1.00 0.00 C ATOM 176 CZ2 TRP A 13 -10.155 -2.449 2.846 1.00 0.00 C ATOM 177 CZ3 TRP A 13 -12.101 -3.245 1.634 1.00 0.00 C ATOM 178 CH2 TRP A 13 -10.978 -3.505 2.437 1.00 0.00 C ATOM 0 H TRP A 13 -12.251 -0.673 -0.916 1.00 0.00 H new ATOM 0 HA TRP A 13 -12.710 2.144 -1.424 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -12.821 2.288 1.027 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -13.588 0.780 0.570 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -10.329 2.147 2.075 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -9.033 0.226 3.224 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -13.262 -1.742 0.619 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -9.289 -2.641 3.463 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -12.737 -4.059 1.320 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -10.750 -4.517 2.738 1.00 0.00 H new ATOM 189 N GLY A 14 -9.778 1.681 -1.616 1.00 0.00 N ATOM 190 CA GLY A 14 -8.413 2.261 -1.511 1.00 0.00 C ATOM 191 C GLY A 14 -7.607 1.955 -2.772 1.00 0.00 C ATOM 192 O GLY A 14 -8.058 1.261 -3.661 1.00 0.00 O ATOM 0 H GLY A 14 -9.923 1.018 -2.377 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -8.479 3.339 -1.367 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -7.904 1.853 -0.638 1.00 0.00 H new ATOM 196 N GLN A 15 -6.412 2.475 -2.853 1.00 0.00 N ATOM 197 CA GLN A 15 -5.564 2.227 -4.051 1.00 0.00 C ATOM 198 C GLN A 15 -4.475 1.207 -3.713 1.00 0.00 C ATOM 199 O GLN A 15 -4.617 0.402 -2.816 1.00 0.00 O ATOM 200 CB GLN A 15 -4.911 3.539 -4.490 1.00 0.00 C ATOM 201 CG GLN A 15 -4.723 3.532 -6.008 1.00 0.00 C ATOM 202 CD GLN A 15 -5.947 4.160 -6.678 1.00 0.00 C ATOM 203 OE1 GLN A 15 -6.877 4.567 -6.011 1.00 0.00 O ATOM 204 NE2 GLN A 15 -5.987 4.254 -7.980 1.00 0.00 N ATOM 0 H GLN A 15 -5.986 3.063 -2.137 1.00 0.00 H new ATOM 0 HA GLN A 15 -6.185 1.837 -4.857 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -5.533 4.384 -4.194 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -3.948 3.662 -3.994 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -3.824 4.087 -6.276 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -4.585 2.511 -6.363 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -5.206 3.912 -8.540 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -6.799 4.669 -8.437 1.00 0.00 H new ATOM 213 N ASN A 16 -3.385 1.249 -4.426 1.00 0.00 N ATOM 214 CA ASN A 16 -2.271 0.310 -4.176 1.00 0.00 C ATOM 215 C ASN A 16 -1.133 1.078 -3.519 1.00 0.00 C ATOM 216 O ASN A 16 -0.058 1.211 -4.068 1.00 0.00 O ATOM 217 CB ASN A 16 -1.788 -0.292 -5.499 1.00 0.00 C ATOM 218 CG ASN A 16 -2.202 0.596 -6.677 1.00 0.00 C ATOM 219 OD1 ASN A 16 -1.707 1.695 -6.828 1.00 0.00 O ATOM 220 ND2 ASN A 16 -3.095 0.162 -7.523 1.00 0.00 N ATOM 0 H ASN A 16 -3.222 1.910 -5.185 1.00 0.00 H new ATOM 0 HA ASN A 16 -2.606 -0.498 -3.525 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -0.704 -0.400 -5.481 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -2.206 -1.291 -5.625 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -3.377 0.745 -8.311 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -3.511 -0.761 -7.397 1.00 0.00 H new ATOM 227 N CYS A 17 -1.374 1.612 -2.363 1.00 0.00 N ATOM 228 CA CYS A 17 -0.336 2.403 -1.672 1.00 0.00 C ATOM 229 C CYS A 17 0.543 1.489 -0.820 1.00 0.00 C ATOM 230 O CYS A 17 1.584 1.874 -0.337 1.00 0.00 O ATOM 231 CB CYS A 17 -1.095 3.345 -0.772 1.00 0.00 C ATOM 232 SG CYS A 17 -1.453 4.908 -1.586 1.00 0.00 S ATOM 0 H CYS A 17 -2.259 1.532 -1.862 1.00 0.00 H new ATOM 0 HA CYS A 17 0.311 2.925 -2.376 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.028 2.876 -0.460 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -0.514 3.531 0.131 1.00 0.00 H new ATOM 237 N TYR A 18 0.134 0.280 -0.624 1.00 0.00 N ATOM 238 CA TYR A 18 0.952 -0.634 0.216 1.00 0.00 C ATOM 239 C TYR A 18 1.174 -1.968 -0.503 1.00 0.00 C ATOM 240 O TYR A 18 0.757 -3.004 -0.026 1.00 0.00 O ATOM 241 CB TYR A 18 0.226 -0.866 1.540 1.00 0.00 C ATOM 242 CG TYR A 18 0.114 0.442 2.291 1.00 0.00 C ATOM 243 CD1 TYR A 18 1.262 1.072 2.780 1.00 0.00 C ATOM 244 CD2 TYR A 18 -1.142 1.021 2.502 1.00 0.00 C ATOM 245 CE1 TYR A 18 1.155 2.280 3.480 1.00 0.00 C ATOM 246 CE2 TYR A 18 -1.250 2.228 3.202 1.00 0.00 C ATOM 247 CZ TYR A 18 -0.101 2.858 3.691 1.00 0.00 C ATOM 248 OH TYR A 18 -0.206 4.049 4.381 1.00 0.00 O ATOM 0 H TYR A 18 -0.724 -0.120 -1.003 1.00 0.00 H new ATOM 0 HA TYR A 18 1.927 -0.182 0.402 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -0.766 -1.277 1.355 1.00 0.00 H new ATOM 0 HB3 TYR A 18 0.768 -1.597 2.140 1.00 0.00 H new ATOM 0 HD1 TYR A 18 2.232 0.627 2.618 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -2.030 0.536 2.124 1.00 0.00 H new ATOM 0 HE1 TYR A 18 2.043 2.766 3.857 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -2.221 2.673 3.365 1.00 0.00 H new ATOM 0 HH TYR A 18 -1.148 4.312 4.438 1.00 0.00 H new ATOM 258 N PRO A 19 1.844 -1.903 -1.625 1.00 0.00 N ATOM 259 CA PRO A 19 2.160 -3.095 -2.429 1.00 0.00 C ATOM 260 C PRO A 19 3.358 -3.832 -1.822 1.00 0.00 C ATOM 261 O PRO A 19 3.478 -5.036 -1.927 1.00 0.00 O ATOM 262 CB PRO A 19 2.519 -2.518 -3.801 1.00 0.00 C ATOM 263 CG PRO A 19 2.944 -1.050 -3.558 1.00 0.00 C ATOM 264 CD PRO A 19 2.343 -0.637 -2.202 1.00 0.00 C ATOM 0 HA PRO A 19 1.342 -3.814 -2.476 1.00 0.00 H new ATOM 0 HB2 PRO A 19 3.328 -3.085 -4.262 1.00 0.00 H new ATOM 0 HB3 PRO A 19 1.667 -2.569 -4.479 1.00 0.00 H new ATOM 0 HG2 PRO A 19 4.030 -0.958 -3.545 1.00 0.00 H new ATOM 0 HG3 PRO A 19 2.579 -0.404 -4.356 1.00 0.00 H new ATOM 0 HD2 PRO A 19 3.092 -0.174 -1.559 1.00 0.00 H new ATOM 0 HD3 PRO A 19 1.539 0.088 -2.327 1.00 0.00 H new ATOM 272 N GLU A 20 4.251 -3.113 -1.191 1.00 0.00 N ATOM 273 CA GLU A 20 5.444 -3.768 -0.583 1.00 0.00 C ATOM 274 C GLU A 20 5.799 -3.078 0.739 1.00 0.00 C ATOM 275 O GLU A 20 6.923 -2.669 0.953 1.00 0.00 O ATOM 276 CB GLU A 20 6.628 -3.664 -1.545 1.00 0.00 C ATOM 277 CG GLU A 20 6.411 -4.615 -2.725 1.00 0.00 C ATOM 278 CD GLU A 20 7.552 -5.632 -2.779 1.00 0.00 C ATOM 279 OE1 GLU A 20 8.545 -5.346 -3.429 1.00 0.00 O ATOM 280 OE2 GLU A 20 7.416 -6.679 -2.168 1.00 0.00 O ATOM 0 H GLU A 20 4.204 -2.101 -1.072 1.00 0.00 H new ATOM 0 HA GLU A 20 5.219 -4.817 -0.392 1.00 0.00 H new ATOM 0 HB2 GLU A 20 6.730 -2.640 -1.904 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.554 -3.915 -1.028 1.00 0.00 H new ATOM 0 HG2 GLU A 20 5.456 -5.130 -2.620 1.00 0.00 H new ATOM 0 HG3 GLU A 20 6.368 -4.051 -3.657 1.00 0.00 H new ATOM 287 N GLY A 21 4.852 -2.956 1.628 1.00 0.00 N ATOM 288 CA GLY A 21 5.126 -2.308 2.936 1.00 0.00 C ATOM 289 C GLY A 21 3.816 -2.062 3.668 1.00 0.00 C ATOM 290 O GLY A 21 3.008 -1.236 3.294 1.00 0.00 O ATOM 0 H GLY A 21 3.894 -3.281 1.501 1.00 0.00 H new ATOM 0 HA2 GLY A 21 5.777 -2.942 3.538 1.00 0.00 H new ATOM 0 HA3 GLY A 21 5.651 -1.365 2.783 1.00 0.00 H new ATOM 294 N CYS A 22 3.624 -2.786 4.714 1.00 0.00 N ATOM 295 CA CYS A 22 2.388 -2.650 5.534 1.00 0.00 C ATOM 296 C CYS A 22 2.452 -1.380 6.379 1.00 0.00 C ATOM 297 O CYS A 22 1.477 -0.971 6.977 1.00 0.00 O ATOM 298 CB CYS A 22 2.277 -3.846 6.484 1.00 0.00 C ATOM 299 SG CYS A 22 1.293 -5.179 5.754 1.00 0.00 S ATOM 0 H CYS A 22 4.282 -3.488 5.053 1.00 0.00 H new ATOM 0 HA CYS A 22 1.529 -2.607 4.864 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.274 -4.216 6.723 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.822 -3.527 7.422 1.00 0.00 H new ATOM 304 N SER A 23 3.593 -0.772 6.456 1.00 0.00 N ATOM 305 CA SER A 23 3.717 0.457 7.295 1.00 0.00 C ATOM 306 C SER A 23 4.701 1.454 6.673 1.00 0.00 C ATOM 307 O SER A 23 5.029 2.457 7.275 1.00 0.00 O ATOM 308 CB SER A 23 4.210 0.066 8.687 1.00 0.00 C ATOM 309 OG SER A 23 4.768 -1.242 8.638 1.00 0.00 O ATOM 0 H SER A 23 4.446 -1.065 5.980 1.00 0.00 H new ATOM 0 HA SER A 23 2.738 0.933 7.358 1.00 0.00 H new ATOM 0 HB2 SER A 23 4.957 0.780 9.035 1.00 0.00 H new ATOM 0 HB3 SER A 23 3.385 0.096 9.399 1.00 0.00 H new ATOM 0 HG SER A 23 5.087 -1.495 9.529 1.00 0.00 H new ATOM 315 N GLY A 24 5.172 1.204 5.483 1.00 0.00 N ATOM 316 CA GLY A 24 6.123 2.169 4.856 1.00 0.00 C ATOM 317 C GLY A 24 5.412 3.513 4.683 1.00 0.00 C ATOM 318 O GLY A 24 4.592 3.884 5.500 1.00 0.00 O ATOM 0 H GLY A 24 4.944 0.384 4.921 1.00 0.00 H new ATOM 0 HA2 GLY A 24 7.009 2.287 5.480 1.00 0.00 H new ATOM 0 HA3 GLY A 24 6.462 1.793 3.891 1.00 0.00 H new ATOM 322 N PRO A 25 5.725 4.197 3.616 1.00 0.00 N ATOM 323 CA PRO A 25 5.103 5.494 3.306 1.00 0.00 C ATOM 324 C PRO A 25 3.707 5.255 2.755 1.00 0.00 C ATOM 325 O PRO A 25 3.201 4.152 2.802 1.00 0.00 O ATOM 326 CB PRO A 25 6.002 6.087 2.226 1.00 0.00 C ATOM 327 CG PRO A 25 6.753 4.893 1.586 1.00 0.00 C ATOM 328 CD PRO A 25 6.714 3.746 2.618 1.00 0.00 C ATOM 0 HA PRO A 25 5.009 6.149 4.172 1.00 0.00 H new ATOM 0 HB2 PRO A 25 5.414 6.622 1.480 1.00 0.00 H new ATOM 0 HB3 PRO A 25 6.703 6.804 2.653 1.00 0.00 H new ATOM 0 HG2 PRO A 25 6.278 4.591 0.653 1.00 0.00 H new ATOM 0 HG3 PRO A 25 7.781 5.165 1.347 1.00 0.00 H new ATOM 0 HD2 PRO A 25 6.415 2.804 2.157 1.00 0.00 H new ATOM 0 HD3 PRO A 25 7.692 3.583 3.071 1.00 0.00 H new ATOM 336 N LYS A 26 3.079 6.255 2.214 1.00 0.00 N ATOM 337 CA LYS A 26 1.731 6.013 1.658 1.00 0.00 C ATOM 338 C LYS A 26 1.859 5.003 0.518 1.00 0.00 C ATOM 339 O LYS A 26 1.394 3.894 0.621 1.00 0.00 O ATOM 340 CB LYS A 26 1.105 7.306 1.138 1.00 0.00 C ATOM 341 CG LYS A 26 -0.156 6.933 0.363 1.00 0.00 C ATOM 342 CD LYS A 26 -1.100 8.135 0.297 1.00 0.00 C ATOM 343 CE LYS A 26 -1.646 8.433 1.695 1.00 0.00 C ATOM 344 NZ LYS A 26 -2.972 7.772 1.863 1.00 0.00 N ATOM 0 H LYS A 26 3.433 7.208 2.134 1.00 0.00 H new ATOM 0 HA LYS A 26 1.082 5.626 2.444 1.00 0.00 H new ATOM 0 HB2 LYS A 26 0.862 7.973 1.965 1.00 0.00 H new ATOM 0 HB3 LYS A 26 1.806 7.838 0.495 1.00 0.00 H new ATOM 0 HG2 LYS A 26 0.108 6.611 -0.644 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -0.655 6.093 0.846 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -0.571 9.005 -0.091 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -1.921 7.929 -0.389 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -0.950 8.073 2.453 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -1.744 9.509 1.837 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -3.690 8.488 2.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -3.234 7.290 0.980 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -2.918 7.076 2.634 1.00 0.00 H new ATOM 358 N VAL A 27 2.500 5.374 -0.559 1.00 0.00 N ATOM 359 CA VAL A 27 2.668 4.429 -1.700 1.00 0.00 C ATOM 360 C VAL A 27 4.144 4.381 -2.104 1.00 0.00 C ATOM 361 O VAL A 27 4.717 5.438 -2.311 1.00 0.00 O ATOM 362 CB VAL A 27 1.829 4.904 -2.887 1.00 0.00 C ATOM 363 CG1 VAL A 27 2.052 6.399 -3.102 1.00 0.00 C ATOM 364 CG2 VAL A 27 2.244 4.141 -4.147 1.00 0.00 C ATOM 365 OXT VAL A 27 4.676 3.287 -2.200 1.00 0.00 O ATOM 0 H VAL A 27 2.916 6.295 -0.697 1.00 0.00 H new ATOM 0 HA VAL A 27 2.338 3.434 -1.401 1.00 0.00 H new ATOM 0 HB VAL A 27 0.775 4.718 -2.682 1.00 0.00 H new ATOM 0 HG11 VAL A 27 1.454 6.738 -3.948 1.00 0.00 H new ATOM 0 HG12 VAL A 27 1.755 6.944 -2.206 1.00 0.00 H new ATOM 0 HG13 VAL A 27 3.107 6.584 -3.306 1.00 0.00 H new ATOM 0 HG21 VAL A 27 1.645 4.481 -4.992 1.00 0.00 H new ATOM 0 HG22 VAL A 27 3.299 4.324 -4.353 1.00 0.00 H new ATOM 0 HG23 VAL A 27 2.084 3.074 -3.995 1.00 0.00 H new TER 375 VAL A 27