USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 157 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 2 SER OG : rot 180:sc= -4.03! USER MOD Single : A 7 TYR OH : rot -99:sc= 0.223 USER MOD Single : A 15 GLN : amide:sc= -0.0155 X(o=-0.015,f=0) USER MOD Single : A 16 ASN : amide:sc= -5.59 X(o=-5.6,f=-5.3!) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= -0.104 USER MOD Single : A 26 LYS NZ :NH3+ -161:sc= -1.36 (180deg=-2.55!) USER MOD ----------------------------------------------------------------- ATOM 27 N SER A 2 -7.187 7.564 -0.756 1.00 0.00 N ATOM 28 CA SER A 2 -7.642 6.146 -0.755 1.00 0.00 C ATOM 29 C SER A 2 -6.430 5.221 -0.906 1.00 0.00 C ATOM 30 O SER A 2 -5.760 5.217 -1.920 1.00 0.00 O ATOM 31 CB SER A 2 -8.618 5.925 -1.915 1.00 0.00 C ATOM 32 OG SER A 2 -8.066 4.992 -2.836 1.00 0.00 O ATOM 0 HA SER A 2 -8.146 5.922 0.185 1.00 0.00 H new ATOM 0 HB2 SER A 2 -9.571 5.556 -1.536 1.00 0.00 H new ATOM 0 HB3 SER A 2 -8.820 6.871 -2.418 1.00 0.00 H new ATOM 0 HG SER A 2 -8.693 4.852 -3.576 1.00 0.00 H new ATOM 38 N CYS A 3 -6.142 4.442 0.100 1.00 0.00 N ATOM 39 CA CYS A 3 -4.985 3.523 0.038 1.00 0.00 C ATOM 40 C CYS A 3 -5.349 2.231 0.765 1.00 0.00 C ATOM 41 O CYS A 3 -5.171 2.092 1.959 1.00 0.00 O ATOM 42 CB CYS A 3 -3.792 4.196 0.706 1.00 0.00 C ATOM 43 SG CYS A 3 -3.177 5.553 -0.347 1.00 0.00 S ATOM 0 H CYS A 3 -6.670 4.407 0.972 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.728 3.289 -0.995 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.082 4.584 1.682 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.999 3.467 0.875 1.00 0.00 H new ATOM 48 N CYS A 4 -5.861 1.289 0.031 1.00 0.00 N ATOM 49 CA CYS A 4 -6.257 -0.020 0.612 1.00 0.00 C ATOM 50 C CYS A 4 -5.151 -0.509 1.556 1.00 0.00 C ATOM 51 O CYS A 4 -4.084 0.068 1.587 1.00 0.00 O ATOM 52 CB CYS A 4 -6.439 -0.993 -0.549 1.00 0.00 C ATOM 53 SG CYS A 4 -7.947 -0.583 -1.468 1.00 0.00 S ATOM 0 H CYS A 4 -6.026 1.373 -0.972 1.00 0.00 H new ATOM 0 HA CYS A 4 -7.182 0.060 1.184 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -5.575 -0.947 -1.212 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -6.498 -2.014 -0.173 1.00 0.00 H new ATOM 58 N PRO A 5 -5.425 -1.557 2.305 1.00 0.00 N ATOM 59 CA PRO A 5 -4.442 -2.115 3.254 1.00 0.00 C ATOM 60 C PRO A 5 -3.322 -2.848 2.505 1.00 0.00 C ATOM 61 O PRO A 5 -3.477 -3.240 1.366 1.00 0.00 O ATOM 62 CB PRO A 5 -5.270 -3.067 4.122 1.00 0.00 C ATOM 63 CG PRO A 5 -6.532 -3.417 3.304 1.00 0.00 C ATOM 64 CD PRO A 5 -6.716 -2.284 2.276 1.00 0.00 C ATOM 0 HA PRO A 5 -3.939 -1.353 3.850 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -4.702 -3.966 4.363 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -5.538 -2.596 5.068 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -6.416 -4.379 2.804 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -7.404 -3.498 3.952 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -6.929 -2.678 1.282 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -7.547 -1.632 2.546 1.00 0.00 H new ATOM 72 N CYS A 6 -2.186 -3.012 3.132 1.00 0.00 N ATOM 73 CA CYS A 6 -1.048 -3.690 2.453 1.00 0.00 C ATOM 74 C CYS A 6 -1.421 -5.131 2.093 1.00 0.00 C ATOM 75 O CYS A 6 -1.214 -5.570 0.979 1.00 0.00 O ATOM 76 CB CYS A 6 0.189 -3.630 3.364 1.00 0.00 C ATOM 77 SG CYS A 6 0.369 -5.111 4.388 1.00 0.00 S ATOM 0 H CYS A 6 -2.000 -2.704 4.086 1.00 0.00 H new ATOM 0 HA CYS A 6 -0.815 -3.178 1.520 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.082 -3.505 2.751 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.120 -2.753 4.008 1.00 0.00 H new ATOM 82 N TYR A 7 -1.977 -5.868 3.011 1.00 0.00 N ATOM 83 CA TYR A 7 -2.362 -7.267 2.689 1.00 0.00 C ATOM 84 C TYR A 7 -3.229 -7.231 1.443 1.00 0.00 C ATOM 85 O TYR A 7 -3.248 -8.147 0.645 1.00 0.00 O ATOM 86 CB TYR A 7 -3.149 -7.859 3.870 1.00 0.00 C ATOM 87 CG TYR A 7 -4.628 -7.991 3.555 1.00 0.00 C ATOM 88 CD1 TYR A 7 -5.087 -9.074 2.794 1.00 0.00 C ATOM 89 CD2 TYR A 7 -5.533 -7.033 4.024 1.00 0.00 C ATOM 90 CE1 TYR A 7 -6.450 -9.198 2.503 1.00 0.00 C ATOM 91 CE2 TYR A 7 -6.897 -7.157 3.734 1.00 0.00 C ATOM 92 CZ TYR A 7 -7.356 -8.239 2.973 1.00 0.00 C ATOM 93 OH TYR A 7 -8.700 -8.361 2.686 1.00 0.00 O ATOM 0 H TYR A 7 -2.180 -5.565 3.963 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.482 -7.886 2.514 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -2.743 -8.838 4.122 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -3.020 -7.225 4.747 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -4.388 -9.814 2.432 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -5.179 -6.198 4.610 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -6.803 -10.033 1.916 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -7.595 -6.418 4.097 1.00 0.00 H new ATOM 0 HH TYR A 7 -8.928 -7.777 1.933 1.00 0.00 H new ATOM 103 N TRP A 8 -3.963 -6.170 1.290 1.00 0.00 N ATOM 104 CA TRP A 8 -4.850 -6.060 0.122 1.00 0.00 C ATOM 105 C TRP A 8 -4.803 -4.632 -0.429 1.00 0.00 C ATOM 106 O TRP A 8 -5.715 -3.859 -0.234 1.00 0.00 O ATOM 107 CB TRP A 8 -6.275 -6.398 0.551 1.00 0.00 C ATOM 108 CG TRP A 8 -7.166 -6.376 -0.641 1.00 0.00 C ATOM 109 CD1 TRP A 8 -6.754 -6.505 -1.917 1.00 0.00 C ATOM 110 CD2 TRP A 8 -8.602 -6.204 -0.693 1.00 0.00 C ATOM 111 NE1 TRP A 8 -7.846 -6.447 -2.752 1.00 0.00 N ATOM 112 CE2 TRP A 8 -9.009 -6.257 -2.045 1.00 0.00 C ATOM 113 CE3 TRP A 8 -9.585 -6.013 0.289 1.00 0.00 C ATOM 114 CZ2 TRP A 8 -10.337 -6.126 -2.410 1.00 0.00 C ATOM 115 CZ3 TRP A 8 -10.929 -5.872 -0.078 1.00 0.00 C ATOM 116 CH2 TRP A 8 -11.301 -5.929 -1.426 1.00 0.00 C ATOM 0 H TRP A 8 -3.982 -5.375 1.929 1.00 0.00 H new ATOM 0 HA TRP A 8 -4.524 -6.751 -0.655 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -6.302 -7.381 1.021 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -6.624 -5.680 1.293 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -5.730 -6.633 -2.234 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -7.798 -6.534 -3.767 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -9.305 -5.975 1.331 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -10.623 -6.176 -3.450 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -11.681 -5.719 0.682 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -12.339 -5.820 -1.703 1.00 0.00 H new ATOM 127 N GLY A 9 -3.741 -4.272 -1.096 1.00 0.00 N ATOM 128 CA GLY A 9 -3.627 -2.881 -1.640 1.00 0.00 C ATOM 129 C GLY A 9 -4.488 -2.701 -2.898 1.00 0.00 C ATOM 130 O GLY A 9 -4.896 -1.604 -3.222 1.00 0.00 O ATOM 0 H GLY A 9 -2.944 -4.879 -1.290 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.937 -2.164 -0.879 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.585 -2.665 -1.876 1.00 0.00 H new ATOM 134 N GLY A 10 -4.752 -3.750 -3.625 1.00 0.00 N ATOM 135 CA GLY A 10 -5.562 -3.611 -4.868 1.00 0.00 C ATOM 136 C GLY A 10 -7.056 -3.695 -4.558 1.00 0.00 C ATOM 137 O GLY A 10 -7.849 -4.106 -5.383 1.00 0.00 O ATOM 0 H GLY A 10 -4.442 -4.698 -3.413 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -5.339 -2.658 -5.347 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -5.289 -4.395 -5.575 1.00 0.00 H new ATOM 141 N CYS A 11 -7.440 -3.339 -3.376 1.00 0.00 N ATOM 142 CA CYS A 11 -8.867 -3.421 -2.993 1.00 0.00 C ATOM 143 C CYS A 11 -9.684 -2.254 -3.604 1.00 0.00 C ATOM 144 O CYS A 11 -9.134 -1.381 -4.243 1.00 0.00 O ATOM 145 CB CYS A 11 -8.932 -3.464 -1.463 1.00 0.00 C ATOM 146 SG CYS A 11 -9.356 -1.847 -0.751 1.00 0.00 S ATOM 0 H CYS A 11 -6.818 -2.989 -2.647 1.00 0.00 H new ATOM 0 HA CYS A 11 -9.325 -4.325 -3.394 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -9.672 -4.202 -1.153 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -7.970 -3.792 -1.069 1.00 0.00 H new ATOM 151 N PRO A 12 -10.989 -2.327 -3.424 1.00 0.00 N ATOM 152 CA PRO A 12 -11.956 -1.347 -3.983 1.00 0.00 C ATOM 153 C PRO A 12 -11.992 -0.002 -3.235 1.00 0.00 C ATOM 154 O PRO A 12 -11.865 1.045 -3.839 1.00 0.00 O ATOM 155 CB PRO A 12 -13.304 -2.059 -3.819 1.00 0.00 C ATOM 156 CG PRO A 12 -13.121 -3.082 -2.684 1.00 0.00 C ATOM 157 CD PRO A 12 -11.624 -3.408 -2.645 1.00 0.00 C ATOM 0 HA PRO A 12 -11.690 -1.083 -5.007 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -14.092 -1.346 -3.576 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -13.596 -2.554 -4.745 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -13.456 -2.672 -1.731 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -13.711 -3.980 -2.869 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -11.250 -3.432 -1.622 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.419 -4.385 -3.082 1.00 0.00 H new ATOM 165 N TRP A 13 -12.216 -0.007 -1.947 1.00 0.00 N ATOM 166 CA TRP A 13 -12.322 1.292 -1.204 1.00 0.00 C ATOM 167 C TRP A 13 -10.956 1.958 -1.000 1.00 0.00 C ATOM 168 O TRP A 13 -10.766 2.687 -0.049 1.00 0.00 O ATOM 169 CB TRP A 13 -12.947 1.047 0.170 1.00 0.00 C ATOM 170 CG TRP A 13 -11.979 0.289 1.015 1.00 0.00 C ATOM 171 CD1 TRP A 13 -10.991 0.833 1.765 1.00 0.00 C ATOM 172 CD2 TRP A 13 -11.891 -1.143 1.201 1.00 0.00 C ATOM 173 NE1 TRP A 13 -10.298 -0.186 2.393 1.00 0.00 N ATOM 174 CE2 TRP A 13 -10.818 -1.425 2.076 1.00 0.00 C ATOM 175 CE3 TRP A 13 -12.636 -2.215 0.693 1.00 0.00 C ATOM 176 CZ2 TRP A 13 -10.493 -2.730 2.435 1.00 0.00 C ATOM 177 CZ3 TRP A 13 -12.318 -3.532 1.051 1.00 0.00 C ATOM 178 CH2 TRP A 13 -11.247 -3.790 1.922 1.00 0.00 C ATOM 0 H TRP A 13 -12.330 -0.846 -1.378 1.00 0.00 H new ATOM 0 HA TRP A 13 -12.942 1.956 -1.806 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -13.198 1.996 0.644 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -13.876 0.486 0.067 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -10.779 1.888 1.857 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -9.502 -0.040 3.013 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -13.460 -2.025 0.021 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -9.667 -2.922 3.103 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -12.899 -4.352 0.655 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -11.006 -4.807 2.195 1.00 0.00 H new ATOM 189 N GLY A 14 -10.005 1.744 -1.862 1.00 0.00 N ATOM 190 CA GLY A 14 -8.692 2.405 -1.651 1.00 0.00 C ATOM 191 C GLY A 14 -7.746 2.079 -2.805 1.00 0.00 C ATOM 192 O GLY A 14 -8.092 1.371 -3.731 1.00 0.00 O ATOM 0 H GLY A 14 -10.077 1.151 -2.689 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -8.828 3.484 -1.576 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -8.256 2.072 -0.709 1.00 0.00 H new ATOM 196 N GLN A 15 -6.552 2.600 -2.757 1.00 0.00 N ATOM 197 CA GLN A 15 -5.572 2.339 -3.845 1.00 0.00 C ATOM 198 C GLN A 15 -4.575 1.268 -3.391 1.00 0.00 C ATOM 199 O GLN A 15 -4.794 0.570 -2.424 1.00 0.00 O ATOM 200 CB GLN A 15 -4.827 3.638 -4.170 1.00 0.00 C ATOM 201 CG GLN A 15 -5.754 4.577 -4.946 1.00 0.00 C ATOM 202 CD GLN A 15 -5.014 5.879 -5.263 1.00 0.00 C ATOM 203 OE1 GLN A 15 -5.470 6.949 -4.915 1.00 0.00 O ATOM 204 NE2 GLN A 15 -3.885 5.831 -5.915 1.00 0.00 N ATOM 0 H GLN A 15 -6.212 3.199 -2.005 1.00 0.00 H new ATOM 0 HA GLN A 15 -6.093 1.986 -4.735 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -4.493 4.118 -3.250 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -3.936 3.421 -4.759 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -6.083 4.099 -5.869 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -6.648 4.788 -4.360 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -3.503 4.932 -6.207 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -3.385 6.693 -6.133 1.00 0.00 H new ATOM 213 N ASN A 16 -3.474 1.148 -4.078 1.00 0.00 N ATOM 214 CA ASN A 16 -2.448 0.150 -3.703 1.00 0.00 C ATOM 215 C ASN A 16 -1.283 0.902 -3.083 1.00 0.00 C ATOM 216 O ASN A 16 -0.199 0.967 -3.628 1.00 0.00 O ATOM 217 CB ASN A 16 -1.980 -0.608 -4.947 1.00 0.00 C ATOM 218 CG ASN A 16 -0.763 -1.467 -4.594 1.00 0.00 C ATOM 219 OD1 ASN A 16 0.015 -1.821 -5.457 1.00 0.00 O ATOM 220 ND2 ASN A 16 -0.567 -1.820 -3.353 1.00 0.00 N ATOM 0 H ASN A 16 -3.243 1.711 -4.896 1.00 0.00 H new ATOM 0 HA ASN A 16 -2.855 -0.573 -2.997 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -2.785 -1.237 -5.327 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -1.724 0.095 -5.740 1.00 0.00 H new ATOM 0 HD21 ASN A 16 0.240 -2.393 -3.107 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.221 -1.522 -2.629 1.00 0.00 H new ATOM 227 N CYS A 17 -1.520 1.503 -1.963 1.00 0.00 N ATOM 228 CA CYS A 17 -0.477 2.300 -1.293 1.00 0.00 C ATOM 229 C CYS A 17 0.366 1.406 -0.384 1.00 0.00 C ATOM 230 O CYS A 17 1.160 1.877 0.403 1.00 0.00 O ATOM 231 CB CYS A 17 -1.231 3.286 -0.442 1.00 0.00 C ATOM 232 SG CYS A 17 -1.557 4.821 -1.319 1.00 0.00 S ATOM 0 H CYS A 17 -2.414 1.474 -1.474 1.00 0.00 H new ATOM 0 HA CYS A 17 0.191 2.778 -2.010 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.175 2.843 -0.123 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -0.658 3.499 0.461 1.00 0.00 H new ATOM 237 N TYR A 18 0.193 0.123 -0.462 1.00 0.00 N ATOM 238 CA TYR A 18 0.983 -0.771 0.422 1.00 0.00 C ATOM 239 C TYR A 18 1.197 -2.124 -0.264 1.00 0.00 C ATOM 240 O TYR A 18 0.742 -3.142 0.212 1.00 0.00 O ATOM 241 CB TYR A 18 0.222 -0.944 1.736 1.00 0.00 C ATOM 242 CG TYR A 18 0.024 0.409 2.384 1.00 0.00 C ATOM 243 CD1 TYR A 18 1.123 1.129 2.864 1.00 0.00 C ATOM 244 CD2 TYR A 18 -1.264 0.944 2.501 1.00 0.00 C ATOM 245 CE1 TYR A 18 0.936 2.381 3.462 1.00 0.00 C ATOM 246 CE2 TYR A 18 -1.452 2.196 3.100 1.00 0.00 C ATOM 247 CZ TYR A 18 -0.352 2.914 3.580 1.00 0.00 C ATOM 248 OH TYR A 18 -0.537 4.148 4.170 1.00 0.00 O ATOM 0 H TYR A 18 -0.456 -0.345 -1.094 1.00 0.00 H new ATOM 0 HA TYR A 18 1.962 -0.337 0.624 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -0.743 -1.415 1.551 1.00 0.00 H new ATOM 0 HB3 TYR A 18 0.775 -1.603 2.405 1.00 0.00 H new ATOM 0 HD1 TYR A 18 2.118 0.718 2.773 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -2.114 0.391 2.129 1.00 0.00 H new ATOM 0 HE1 TYR A 18 1.786 2.935 3.832 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -2.447 2.607 3.191 1.00 0.00 H new ATOM 0 HH TYR A 18 -1.491 4.370 4.171 1.00 0.00 H new ATOM 258 N PRO A 19 1.888 -2.087 -1.377 1.00 0.00 N ATOM 259 CA PRO A 19 2.182 -3.293 -2.170 1.00 0.00 C ATOM 260 C PRO A 19 3.363 -4.065 -1.572 1.00 0.00 C ATOM 261 O PRO A 19 3.232 -5.204 -1.166 1.00 0.00 O ATOM 262 CB PRO A 19 2.556 -2.733 -3.545 1.00 0.00 C ATOM 263 CG PRO A 19 3.013 -1.272 -3.313 1.00 0.00 C ATOM 264 CD PRO A 19 2.438 -0.841 -1.951 1.00 0.00 C ATOM 0 HA PRO A 19 1.346 -3.991 -2.201 1.00 0.00 H new ATOM 0 HB2 PRO A 19 3.353 -3.321 -4.000 1.00 0.00 H new ATOM 0 HB3 PRO A 19 1.704 -2.770 -4.224 1.00 0.00 H new ATOM 0 HG2 PRO A 19 4.101 -1.202 -3.314 1.00 0.00 H new ATOM 0 HG3 PRO A 19 2.651 -0.622 -4.109 1.00 0.00 H new ATOM 0 HD2 PRO A 19 3.210 -0.414 -1.310 1.00 0.00 H new ATOM 0 HD3 PRO A 19 1.665 -0.081 -2.068 1.00 0.00 H new ATOM 272 N GLU A 20 4.518 -3.458 -1.529 1.00 0.00 N ATOM 273 CA GLU A 20 5.713 -4.160 -0.975 1.00 0.00 C ATOM 274 C GLU A 20 6.130 -3.524 0.354 1.00 0.00 C ATOM 275 O GLU A 20 7.301 -3.417 0.661 1.00 0.00 O ATOM 276 CB GLU A 20 6.868 -4.056 -1.972 1.00 0.00 C ATOM 277 CG GLU A 20 6.935 -5.332 -2.813 1.00 0.00 C ATOM 278 CD GLU A 20 5.763 -5.358 -3.796 1.00 0.00 C ATOM 279 OE1 GLU A 20 5.926 -4.853 -4.895 1.00 0.00 O ATOM 280 OE2 GLU A 20 4.723 -5.881 -3.434 1.00 0.00 O ATOM 0 H GLU A 20 4.687 -2.506 -1.854 1.00 0.00 H new ATOM 0 HA GLU A 20 5.464 -5.207 -0.805 1.00 0.00 H new ATOM 0 HB2 GLU A 20 6.727 -3.189 -2.618 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.808 -3.908 -1.441 1.00 0.00 H new ATOM 0 HG2 GLU A 20 7.879 -5.373 -3.356 1.00 0.00 H new ATOM 0 HG3 GLU A 20 6.900 -6.209 -2.166 1.00 0.00 H new ATOM 287 N GLY A 21 5.184 -3.111 1.149 1.00 0.00 N ATOM 288 CA GLY A 21 5.524 -2.496 2.460 1.00 0.00 C ATOM 289 C GLY A 21 4.267 -1.941 3.105 1.00 0.00 C ATOM 290 O GLY A 21 3.735 -0.920 2.718 1.00 0.00 O ATOM 0 H GLY A 21 4.186 -3.173 0.946 1.00 0.00 H new ATOM 0 HA2 GLY A 21 5.982 -3.239 3.113 1.00 0.00 H new ATOM 0 HA3 GLY A 21 6.255 -1.700 2.321 1.00 0.00 H new ATOM 294 N CYS A 22 3.801 -2.629 4.084 1.00 0.00 N ATOM 295 CA CYS A 22 2.581 -2.218 4.804 1.00 0.00 C ATOM 296 C CYS A 22 2.784 -0.871 5.481 1.00 0.00 C ATOM 297 O CYS A 22 1.872 -0.081 5.616 1.00 0.00 O ATOM 298 CB CYS A 22 2.270 -3.269 5.867 1.00 0.00 C ATOM 299 SG CYS A 22 2.239 -4.925 5.126 1.00 0.00 S ATOM 0 H CYS A 22 4.226 -3.489 4.430 1.00 0.00 H new ATOM 0 HA CYS A 22 1.759 -2.129 4.094 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.021 -3.231 6.657 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.308 -3.053 6.331 1.00 0.00 H new ATOM 304 N SER A 23 3.970 -0.614 5.910 1.00 0.00 N ATOM 305 CA SER A 23 4.254 0.674 6.593 1.00 0.00 C ATOM 306 C SER A 23 4.892 1.646 5.605 1.00 0.00 C ATOM 307 O SER A 23 4.209 2.400 4.942 1.00 0.00 O ATOM 308 CB SER A 23 5.209 0.434 7.762 1.00 0.00 C ATOM 309 OG SER A 23 5.738 1.678 8.200 1.00 0.00 O ATOM 0 H SER A 23 4.769 -1.242 5.820 1.00 0.00 H new ATOM 0 HA SER A 23 3.322 1.098 6.968 1.00 0.00 H new ATOM 0 HB2 SER A 23 4.684 -0.059 8.580 1.00 0.00 H new ATOM 0 HB3 SER A 23 6.017 -0.230 7.456 1.00 0.00 H new ATOM 0 HG SER A 23 6.350 1.527 8.951 1.00 0.00 H new ATOM 315 N GLY A 24 6.198 1.624 5.507 1.00 0.00 N ATOM 316 CA GLY A 24 6.914 2.545 4.566 1.00 0.00 C ATOM 317 C GLY A 24 6.160 3.876 4.469 1.00 0.00 C ATOM 318 O GLY A 24 5.505 4.282 5.408 1.00 0.00 O ATOM 0 H GLY A 24 6.805 1.003 6.042 1.00 0.00 H new ATOM 0 HA2 GLY A 24 7.932 2.718 4.916 1.00 0.00 H new ATOM 0 HA3 GLY A 24 6.989 2.086 3.580 1.00 0.00 H new ATOM 322 N PRO A 25 6.252 4.501 3.324 1.00 0.00 N ATOM 323 CA PRO A 25 5.562 5.773 3.063 1.00 0.00 C ATOM 324 C PRO A 25 4.097 5.487 2.746 1.00 0.00 C ATOM 325 O PRO A 25 3.620 4.388 2.944 1.00 0.00 O ATOM 326 CB PRO A 25 6.273 6.327 1.829 1.00 0.00 C ATOM 327 CG PRO A 25 6.931 5.113 1.127 1.00 0.00 C ATOM 328 CD PRO A 25 7.052 4.001 2.188 1.00 0.00 C ATOM 0 HA PRO A 25 5.588 6.466 3.904 1.00 0.00 H new ATOM 0 HB2 PRO A 25 5.567 6.825 1.164 1.00 0.00 H new ATOM 0 HB3 PRO A 25 7.022 7.067 2.111 1.00 0.00 H new ATOM 0 HG2 PRO A 25 6.327 4.779 0.284 1.00 0.00 H new ATOM 0 HG3 PRO A 25 7.911 5.379 0.731 1.00 0.00 H new ATOM 0 HD2 PRO A 25 6.667 3.051 1.816 1.00 0.00 H new ATOM 0 HD3 PRO A 25 8.090 3.834 2.474 1.00 0.00 H new ATOM 336 N LYS A 26 3.379 6.446 2.237 1.00 0.00 N ATOM 337 CA LYS A 26 1.961 6.171 1.903 1.00 0.00 C ATOM 338 C LYS A 26 1.914 4.893 1.068 1.00 0.00 C ATOM 339 O LYS A 26 1.281 3.924 1.432 1.00 0.00 O ATOM 340 CB LYS A 26 1.365 7.325 1.092 1.00 0.00 C ATOM 341 CG LYS A 26 0.049 6.855 0.472 1.00 0.00 C ATOM 342 CD LYS A 26 -0.862 8.058 0.220 1.00 0.00 C ATOM 343 CE LYS A 26 -1.082 8.816 1.530 1.00 0.00 C ATOM 344 NZ LYS A 26 -1.122 7.849 2.663 1.00 0.00 N ATOM 0 H LYS A 26 3.707 7.392 2.041 1.00 0.00 H new ATOM 0 HA LYS A 26 1.383 6.061 2.820 1.00 0.00 H new ATOM 0 HB2 LYS A 26 1.194 8.190 1.733 1.00 0.00 H new ATOM 0 HB3 LYS A 26 2.060 7.639 0.313 1.00 0.00 H new ATOM 0 HG2 LYS A 26 0.244 6.332 -0.464 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -0.444 6.146 1.137 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -0.414 8.718 -0.523 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -1.818 7.725 -0.185 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -0.281 9.539 1.683 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -2.015 9.378 1.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -1.580 8.295 3.484 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -1.662 7.006 2.381 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -0.152 7.571 2.916 1.00 0.00 H new ATOM 358 N VAL A 27 2.589 4.894 -0.049 1.00 0.00 N ATOM 359 CA VAL A 27 2.607 3.690 -0.924 1.00 0.00 C ATOM 360 C VAL A 27 3.510 2.622 -0.304 1.00 0.00 C ATOM 361 O VAL A 27 3.456 2.458 0.904 1.00 0.00 O ATOM 362 CB VAL A 27 3.146 4.071 -2.304 1.00 0.00 C ATOM 363 CG1 VAL A 27 2.342 5.247 -2.862 1.00 0.00 C ATOM 364 CG2 VAL A 27 4.618 4.472 -2.182 1.00 0.00 C ATOM 365 OXT VAL A 27 4.237 1.985 -1.047 1.00 0.00 O ATOM 0 H VAL A 27 3.133 5.685 -0.395 1.00 0.00 H new ATOM 0 HA VAL A 27 1.595 3.298 -1.023 1.00 0.00 H new ATOM 0 HB VAL A 27 3.054 3.219 -2.977 1.00 0.00 H new ATOM 0 HG11 VAL A 27 2.727 5.517 -3.845 1.00 0.00 H new ATOM 0 HG12 VAL A 27 1.293 4.962 -2.949 1.00 0.00 H new ATOM 0 HG13 VAL A 27 2.432 6.101 -2.190 1.00 0.00 H new ATOM 0 HG21 VAL A 27 5.004 4.744 -3.165 1.00 0.00 H new ATOM 0 HG22 VAL A 27 4.708 5.324 -1.508 1.00 0.00 H new ATOM 0 HG23 VAL A 27 5.192 3.634 -1.786 1.00 0.00 H new