USER MOD reduce.3.24.130724 H: found=0, std=0, add=321, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 318 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 1 SER N :NH3+ -147:sc= 0.242 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.127 USER MOD Single : A 7 LYS NZ :NH3+ 143:sc= 1.08 (180deg=0.13) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= -1.18 K(o=-1.2,f=-6.9!) USER MOD Single : A 15 HIS : no HD1:sc= -0.719 K(o=-0.72,f=-1.4) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0.0619 USER MOD Single : A 40 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.024) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 4.447 -4.066 -1.663 1.00 0.00 N ATOM 2 CA SER A 1 3.507 -3.758 -2.734 1.00 0.00 C ATOM 3 C SER A 1 2.067 -3.894 -2.249 1.00 0.00 C ATOM 4 O SER A 1 1.710 -4.876 -1.599 1.00 0.00 O ATOM 5 CB SER A 1 3.743 -4.683 -3.930 1.00 0.00 C ATOM 6 OG SER A 1 4.165 -5.968 -3.506 1.00 0.00 O ATOM 0 H1 SER A 1 5.300 -3.481 -1.771 1.00 0.00 H new ATOM 0 H2 SER A 1 4.004 -3.865 -0.744 1.00 0.00 H new ATOM 0 H3 SER A 1 4.708 -5.072 -1.709 1.00 0.00 H new ATOM 0 HA SER A 1 3.672 -2.726 -3.043 1.00 0.00 H new ATOM 0 HB2 SER A 1 2.825 -4.772 -4.512 1.00 0.00 H new ATOM 0 HB3 SER A 1 4.496 -4.248 -4.587 1.00 0.00 H new ATOM 0 HG SER A 1 4.307 -6.540 -4.289 1.00 0.00 H new ATOM 12 N GLU A 2 1.244 -2.900 -2.571 1.00 0.00 N ATOM 13 CA GLU A 2 -0.157 -2.908 -2.167 1.00 0.00 C ATOM 14 C GLU A 2 -1.074 -2.947 -3.386 1.00 0.00 C ATOM 15 O GLU A 2 -2.153 -2.355 -3.383 1.00 0.00 O ATOM 16 CB GLU A 2 -0.472 -1.676 -1.317 1.00 0.00 C ATOM 17 CG GLU A 2 -0.033 -1.807 0.132 1.00 0.00 C ATOM 18 CD GLU A 2 -0.492 -0.643 0.989 1.00 0.00 C ATOM 19 OE1 GLU A 2 -1.124 0.284 0.440 1.00 0.00 O ATOM 20 OE2 GLU A 2 -0.220 -0.659 2.207 1.00 0.00 O ATOM 0 H GLU A 2 1.523 -2.080 -3.110 1.00 0.00 H new ATOM 0 HA GLU A 2 -0.333 -3.805 -1.573 1.00 0.00 H new ATOM 0 HB2 GLU A 2 0.015 -0.807 -1.758 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -1.545 -1.489 -1.347 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -0.428 -2.735 0.545 1.00 0.00 H new ATOM 0 HG3 GLU A 2 1.054 -1.877 0.173 1.00 0.00 H new ATOM 27 N ASP A 3 -0.636 -3.648 -4.426 1.00 0.00 N ATOM 28 CA ASP A 3 -1.417 -3.766 -5.652 1.00 0.00 C ATOM 29 C ASP A 3 -2.496 -4.835 -5.509 1.00 0.00 C ATOM 30 O ASP A 3 -2.318 -5.973 -5.945 1.00 0.00 O ATOM 31 CB ASP A 3 -0.504 -4.099 -6.833 1.00 0.00 C ATOM 32 CG ASP A 3 0.329 -2.911 -7.274 1.00 0.00 C ATOM 33 OD1 ASP A 3 -0.101 -1.763 -7.036 1.00 0.00 O ATOM 34 OD2 ASP A 3 1.412 -3.130 -7.856 1.00 0.00 O ATOM 0 H ASP A 3 0.256 -4.143 -4.445 1.00 0.00 H new ATOM 0 HA ASP A 3 -1.903 -2.808 -5.837 1.00 0.00 H new ATOM 0 HB2 ASP A 3 0.157 -4.920 -6.557 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -1.110 -4.445 -7.670 1.00 0.00 H new ATOM 39 N CYS A 4 -3.613 -4.462 -4.895 1.00 0.00 N ATOM 40 CA CYS A 4 -4.721 -5.389 -4.693 1.00 0.00 C ATOM 41 C CYS A 4 -5.925 -4.673 -4.087 1.00 0.00 C ATOM 42 O CYS A 4 -5.790 -3.600 -3.498 1.00 0.00 O ATOM 43 CB CYS A 4 -4.289 -6.542 -3.784 1.00 0.00 C ATOM 44 SG CYS A 4 -4.009 -6.058 -2.051 1.00 0.00 S ATOM 0 H CYS A 4 -3.776 -3.524 -4.528 1.00 0.00 H new ATOM 0 HA CYS A 4 -5.009 -5.789 -5.665 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -5.052 -7.320 -3.814 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.373 -6.979 -4.180 1.00 0.00 H new ATOM 49 N ILE A 5 -7.100 -5.276 -4.235 1.00 0.00 N ATOM 50 CA ILE A 5 -8.327 -4.697 -3.702 1.00 0.00 C ATOM 51 C ILE A 5 -8.553 -5.125 -2.256 1.00 0.00 C ATOM 52 O ILE A 5 -8.669 -6.311 -1.944 1.00 0.00 O ATOM 53 CB ILE A 5 -9.552 -5.101 -4.543 1.00 0.00 C ATOM 54 CG1 ILE A 5 -9.279 -4.861 -6.029 1.00 0.00 C ATOM 55 CG2 ILE A 5 -10.782 -4.328 -4.093 1.00 0.00 C ATOM 56 CD1 ILE A 5 -10.476 -5.128 -6.915 1.00 0.00 C ATOM 0 H ILE A 5 -7.228 -6.165 -4.719 1.00 0.00 H new ATOM 0 HA ILE A 5 -8.210 -3.614 -3.744 1.00 0.00 H new ATOM 0 HB ILE A 5 -9.741 -6.164 -4.395 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -8.957 -3.829 -6.169 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -8.453 -5.498 -6.346 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -11.639 -4.625 -4.697 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -10.985 -4.545 -3.044 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -10.605 -3.259 -4.215 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -10.209 -4.937 -7.954 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -10.786 -6.167 -6.805 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -11.297 -4.472 -6.625 1.00 0.00 H new ATOM 68 N PRO A 6 -8.621 -4.139 -1.350 1.00 0.00 N ATOM 69 CA PRO A 6 -8.837 -4.388 0.078 1.00 0.00 C ATOM 70 C PRO A 6 -10.247 -4.888 0.372 1.00 0.00 C ATOM 71 O PRO A 6 -11.009 -5.204 -0.542 1.00 0.00 O ATOM 72 CB PRO A 6 -8.612 -3.015 0.716 1.00 0.00 C ATOM 73 CG PRO A 6 -8.914 -2.040 -0.368 1.00 0.00 C ATOM 74 CD PRO A 6 -8.493 -2.703 -1.651 1.00 0.00 C ATOM 0 HA PRO A 6 -8.175 -5.164 0.461 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -9.265 -2.866 1.576 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.587 -2.907 1.072 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -9.976 -1.793 -0.386 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.372 -1.106 -0.215 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -9.131 -2.408 -2.484 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.471 -2.439 -1.924 1.00 0.00 H new ATOM 82 N LYS A 7 -10.590 -4.957 1.654 1.00 0.00 N ATOM 83 CA LYS A 7 -11.910 -5.417 2.070 1.00 0.00 C ATOM 84 C LYS A 7 -12.959 -4.332 1.848 1.00 0.00 C ATOM 85 O LYS A 7 -12.870 -3.244 2.417 1.00 0.00 O ATOM 86 CB LYS A 7 -11.889 -5.826 3.545 1.00 0.00 C ATOM 87 CG LYS A 7 -13.084 -6.666 3.960 1.00 0.00 C ATOM 88 CD LYS A 7 -13.058 -6.976 5.447 1.00 0.00 C ATOM 89 CE LYS A 7 -13.138 -5.708 6.283 1.00 0.00 C ATOM 90 NZ LYS A 7 -13.551 -5.992 7.685 1.00 0.00 N ATOM 0 H LYS A 7 -9.972 -4.700 2.423 1.00 0.00 H new ATOM 0 HA LYS A 7 -12.173 -6.283 1.463 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -10.975 -6.385 3.745 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -11.855 -4.928 4.162 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -14.005 -6.137 3.714 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -13.090 -7.597 3.393 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -13.892 -7.631 5.698 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -12.144 -7.517 5.691 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -12.167 -5.212 6.284 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -13.848 -5.018 5.828 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -13.038 -5.360 8.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -14.574 -5.834 7.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -13.329 -6.981 7.919 1.00 0.00 H new ATOM 104 N TRP A 8 -13.951 -4.636 1.019 1.00 0.00 N ATOM 105 CA TRP A 8 -15.018 -3.687 0.723 1.00 0.00 C ATOM 106 C TRP A 8 -14.464 -2.443 0.035 1.00 0.00 C ATOM 107 O TRP A 8 -14.458 -1.355 0.610 1.00 0.00 O ATOM 108 CB TRP A 8 -15.748 -3.292 2.008 1.00 0.00 C ATOM 109 CG TRP A 8 -16.150 -4.466 2.847 1.00 0.00 C ATOM 110 CD1 TRP A 8 -16.532 -5.699 2.402 1.00 0.00 C ATOM 111 CD2 TRP A 8 -16.211 -4.517 4.277 1.00 0.00 C ATOM 112 NE1 TRP A 8 -16.827 -6.513 3.469 1.00 0.00 N ATOM 113 CE2 TRP A 8 -16.637 -5.812 4.630 1.00 0.00 C ATOM 114 CE3 TRP A 8 -15.944 -3.595 5.293 1.00 0.00 C ATOM 115 CZ2 TRP A 8 -16.804 -6.205 5.955 1.00 0.00 C ATOM 116 CZ3 TRP A 8 -16.111 -3.986 6.608 1.00 0.00 C ATOM 117 CH2 TRP A 8 -16.536 -5.282 6.930 1.00 0.00 C ATOM 0 H TRP A 8 -14.039 -5.532 0.540 1.00 0.00 H new ATOM 0 HA TRP A 8 -15.723 -4.170 0.047 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -15.105 -2.637 2.596 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -16.637 -2.717 1.750 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -16.593 -5.991 1.364 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -17.137 -7.483 3.406 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -15.613 -2.595 5.055 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -17.133 -7.203 6.205 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -15.911 -3.281 7.401 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -16.654 -5.558 7.967 1.00 0.00 H new ATOM 128 N LYS A 9 -14.001 -2.612 -1.199 1.00 0.00 N ATOM 129 CA LYS A 9 -13.446 -1.503 -1.966 1.00 0.00 C ATOM 130 C LYS A 9 -14.152 -1.366 -3.311 1.00 0.00 C ATOM 131 O LYS A 9 -14.088 -0.319 -3.953 1.00 0.00 O ATOM 132 CB LYS A 9 -11.945 -1.707 -2.184 1.00 0.00 C ATOM 133 CG LYS A 9 -11.151 -0.412 -2.196 1.00 0.00 C ATOM 134 CD LYS A 9 -11.277 0.331 -0.877 1.00 0.00 C ATOM 135 CE LYS A 9 -10.081 1.239 -0.633 1.00 0.00 C ATOM 136 NZ LYS A 9 -9.911 1.555 0.813 1.00 0.00 N ATOM 0 H LYS A 9 -13.999 -3.506 -1.689 1.00 0.00 H new ATOM 0 HA LYS A 9 -13.603 -0.586 -1.398 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -11.557 -2.354 -1.398 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -11.791 -2.227 -3.130 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -10.101 -0.630 -2.393 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -11.503 0.224 -3.008 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -12.191 0.924 -0.878 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -11.363 -0.386 -0.061 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -9.178 0.759 -1.009 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -10.207 2.165 -1.195 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -9.086 2.176 0.938 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -10.763 2.036 1.166 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -9.765 0.674 1.346 1.00 0.00 H new ATOM 150 N GLY A 10 -14.827 -2.432 -3.732 1.00 0.00 N ATOM 151 CA GLY A 10 -15.537 -2.409 -4.998 1.00 0.00 C ATOM 152 C GLY A 10 -14.811 -3.178 -6.084 1.00 0.00 C ATOM 153 O GLY A 10 -13.681 -2.844 -6.442 1.00 0.00 O ATOM 0 H GLY A 10 -14.895 -3.311 -3.219 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -16.532 -2.832 -4.861 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -15.671 -1.375 -5.317 1.00 0.00 H new ATOM 157 N CYS A 11 -15.459 -4.212 -6.609 1.00 0.00 N ATOM 158 CA CYS A 11 -14.868 -5.032 -7.659 1.00 0.00 C ATOM 159 C CYS A 11 -15.833 -5.197 -8.829 1.00 0.00 C ATOM 160 O CYS A 11 -16.138 -6.315 -9.245 1.00 0.00 O ATOM 161 CB CYS A 11 -14.482 -6.405 -7.105 1.00 0.00 C ATOM 162 SG CYS A 11 -15.854 -7.297 -6.305 1.00 0.00 S ATOM 0 H CYS A 11 -16.394 -4.502 -6.324 1.00 0.00 H new ATOM 0 HA CYS A 11 -13.972 -4.527 -8.019 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -14.091 -7.016 -7.918 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -13.675 -6.280 -6.384 1.00 0.00 H new ATOM 167 N VAL A 12 -16.312 -4.074 -9.357 1.00 0.00 N ATOM 168 CA VAL A 12 -17.241 -4.093 -10.480 1.00 0.00 C ATOM 169 C VAL A 12 -16.509 -4.334 -11.795 1.00 0.00 C ATOM 170 O VAL A 12 -17.102 -4.789 -12.772 1.00 0.00 O ATOM 171 CB VAL A 12 -18.029 -2.773 -10.578 1.00 0.00 C ATOM 172 CG1 VAL A 12 -18.978 -2.628 -9.399 1.00 0.00 C ATOM 173 CG2 VAL A 12 -17.076 -1.589 -10.655 1.00 0.00 C ATOM 0 H VAL A 12 -16.072 -3.140 -9.024 1.00 0.00 H new ATOM 0 HA VAL A 12 -17.938 -4.912 -10.301 1.00 0.00 H new ATOM 0 HB VAL A 12 -18.624 -2.792 -11.491 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -19.526 -1.690 -9.486 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -19.682 -3.460 -9.394 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -18.407 -2.630 -8.470 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -17.649 -0.664 -10.724 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -16.453 -1.564 -9.761 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -16.442 -1.689 -11.536 1.00 0.00 H new ATOM 183 N ASN A 13 -15.216 -4.027 -11.811 1.00 0.00 N ATOM 184 CA ASN A 13 -14.402 -4.211 -13.007 1.00 0.00 C ATOM 185 C ASN A 13 -13.127 -4.984 -12.684 1.00 0.00 C ATOM 186 O ASN A 13 -12.277 -5.189 -13.550 1.00 0.00 O ATOM 187 CB ASN A 13 -14.048 -2.855 -13.622 1.00 0.00 C ATOM 188 CG ASN A 13 -13.261 -1.977 -12.669 1.00 0.00 C ATOM 189 OD1 ASN A 13 -12.952 -2.379 -11.547 1.00 0.00 O ATOM 190 ND2 ASN A 13 -12.932 -0.769 -13.113 1.00 0.00 N ATOM 0 H ASN A 13 -14.710 -3.650 -11.010 1.00 0.00 H new ATOM 0 HA ASN A 13 -14.983 -4.788 -13.726 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -13.467 -3.012 -14.531 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -14.964 -2.341 -13.913 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -12.402 -0.133 -12.517 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -13.209 -0.477 -14.050 1.00 0.00 H new ATOM 197 N ARG A 14 -13.002 -5.410 -11.431 1.00 0.00 N ATOM 198 CA ARG A 14 -11.830 -6.160 -10.993 1.00 0.00 C ATOM 199 C ARG A 14 -12.215 -7.212 -9.957 1.00 0.00 C ATOM 200 O ARG A 14 -11.994 -7.029 -8.760 1.00 0.00 O ATOM 201 CB ARG A 14 -10.782 -5.212 -10.408 1.00 0.00 C ATOM 202 CG ARG A 14 -10.272 -4.180 -11.401 1.00 0.00 C ATOM 203 CD ARG A 14 -8.805 -3.857 -11.165 1.00 0.00 C ATOM 204 NE ARG A 14 -8.459 -2.516 -11.627 1.00 0.00 N ATOM 205 CZ ARG A 14 -8.222 -2.215 -12.900 1.00 0.00 C ATOM 206 NH1 ARG A 14 -8.295 -3.155 -13.831 1.00 0.00 N ATOM 207 NH2 ARG A 14 -7.913 -0.971 -13.242 1.00 0.00 N ATOM 0 H ARG A 14 -13.697 -5.249 -10.702 1.00 0.00 H new ATOM 0 HA ARG A 14 -11.408 -6.667 -11.861 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -11.210 -4.696 -9.549 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -9.939 -5.798 -10.041 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -10.405 -4.554 -12.416 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -10.864 -3.269 -11.317 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -8.581 -3.943 -10.102 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -8.185 -4.590 -11.681 1.00 0.00 H new ATOM 0 HE ARG A 14 -8.396 -1.769 -10.935 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -8.534 -4.112 -13.572 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -8.113 -2.921 -14.807 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -7.857 -0.245 -12.528 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -7.731 -0.741 -14.219 1.00 0.00 H new ATOM 221 N HIS A 15 -12.792 -8.314 -10.426 1.00 0.00 N ATOM 222 CA HIS A 15 -13.207 -9.396 -9.541 1.00 0.00 C ATOM 223 C HIS A 15 -12.000 -10.185 -9.044 1.00 0.00 C ATOM 224 O HIS A 15 -11.843 -10.409 -7.845 1.00 0.00 O ATOM 225 CB HIS A 15 -14.180 -10.329 -10.262 1.00 0.00 C ATOM 226 CG HIS A 15 -15.470 -9.671 -10.644 1.00 0.00 C ATOM 227 ND1 HIS A 15 -15.532 -8.472 -11.322 1.00 0.00 N ATOM 228 CD2 HIS A 15 -16.753 -10.052 -10.440 1.00 0.00 C ATOM 229 CE1 HIS A 15 -16.796 -8.143 -11.517 1.00 0.00 C ATOM 230 NE2 HIS A 15 -17.557 -9.086 -10.992 1.00 0.00 N ATOM 0 H HIS A 15 -12.983 -8.481 -11.414 1.00 0.00 H new ATOM 0 HA HIS A 15 -13.710 -8.955 -8.680 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -13.700 -10.717 -11.160 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -14.394 -11.184 -9.620 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -17.083 -10.949 -9.937 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -17.147 -7.254 -12.020 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -18.577 -9.095 -10.996 1.00 0.00 H new ATOM 238 N GLY A 16 -11.149 -10.605 -9.976 1.00 0.00 N ATOM 239 CA GLY A 16 -9.968 -11.366 -9.613 1.00 0.00 C ATOM 240 C GLY A 16 -8.768 -10.480 -9.343 1.00 0.00 C ATOM 241 O GLY A 16 -7.720 -10.633 -9.971 1.00 0.00 O ATOM 0 H GLY A 16 -11.257 -10.432 -10.975 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -10.182 -11.962 -8.726 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -9.728 -12.063 -10.416 1.00 0.00 H new ATOM 245 N ASP A 17 -8.921 -9.549 -8.408 1.00 0.00 N ATOM 246 CA ASP A 17 -7.842 -8.633 -8.057 1.00 0.00 C ATOM 247 C ASP A 17 -7.857 -8.322 -6.563 1.00 0.00 C ATOM 248 O ASP A 17 -7.202 -7.385 -6.106 1.00 0.00 O ATOM 249 CB ASP A 17 -7.961 -7.338 -8.861 1.00 0.00 C ATOM 250 CG ASP A 17 -8.221 -7.592 -10.333 1.00 0.00 C ATOM 251 OD1 ASP A 17 -9.371 -7.934 -10.682 1.00 0.00 O ATOM 252 OD2 ASP A 17 -7.276 -7.448 -11.136 1.00 0.00 O ATOM 0 H ASP A 17 -9.782 -9.409 -7.879 1.00 0.00 H new ATOM 0 HA ASP A 17 -6.896 -9.116 -8.300 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -8.770 -6.733 -8.451 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -7.043 -6.760 -8.752 1.00 0.00 H new ATOM 257 N CYS A 18 -8.610 -9.114 -5.807 1.00 0.00 N ATOM 258 CA CYS A 18 -8.713 -8.924 -4.365 1.00 0.00 C ATOM 259 C CYS A 18 -7.468 -9.450 -3.657 1.00 0.00 C ATOM 260 O CYS A 18 -6.897 -10.466 -4.054 1.00 0.00 O ATOM 261 CB CYS A 18 -9.958 -9.630 -3.824 1.00 0.00 C ATOM 262 SG CYS A 18 -11.463 -9.343 -4.810 1.00 0.00 S ATOM 0 H CYS A 18 -9.158 -9.894 -6.169 1.00 0.00 H new ATOM 0 HA CYS A 18 -8.796 -7.855 -4.169 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -9.764 -10.702 -3.780 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -10.137 -9.296 -2.802 1.00 0.00 H new ATOM 267 N CYS A 19 -7.053 -8.751 -2.606 1.00 0.00 N ATOM 268 CA CYS A 19 -5.876 -9.146 -1.841 1.00 0.00 C ATOM 269 C CYS A 19 -5.985 -10.599 -1.387 1.00 0.00 C ATOM 270 O CYS A 19 -7.076 -11.164 -1.340 1.00 0.00 O ATOM 271 CB CYS A 19 -5.702 -8.232 -0.626 1.00 0.00 C ATOM 272 SG CYS A 19 -5.673 -6.456 -1.029 1.00 0.00 S ATOM 0 H CYS A 19 -7.514 -7.908 -2.264 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.004 -9.050 -2.488 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -6.514 -8.421 0.076 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -4.774 -8.494 -0.118 1.00 0.00 H new ATOM 277 N GLU A 20 -4.844 -11.195 -1.054 1.00 0.00 N ATOM 278 CA GLU A 20 -4.811 -12.582 -0.605 1.00 0.00 C ATOM 279 C GLU A 20 -5.799 -12.808 0.536 1.00 0.00 C ATOM 280 O GLU A 20 -5.771 -12.104 1.544 1.00 0.00 O ATOM 281 CB GLU A 20 -3.399 -12.962 -0.155 1.00 0.00 C ATOM 282 CG GLU A 20 -3.319 -14.326 0.511 1.00 0.00 C ATOM 283 CD GLU A 20 -1.936 -14.940 0.418 1.00 0.00 C ATOM 284 OE1 GLU A 20 -1.244 -14.694 -0.592 1.00 0.00 O ATOM 285 OE2 GLU A 20 -1.546 -15.667 1.356 1.00 0.00 O ATOM 0 H GLU A 20 -3.932 -10.740 -1.087 1.00 0.00 H new ATOM 0 HA GLU A 20 -5.100 -13.216 -1.443 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -2.735 -12.950 -1.020 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -3.032 -12.206 0.539 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -3.601 -14.231 1.560 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -4.042 -14.996 0.046 1.00 0.00 H new ATOM 292 N GLY A 21 -6.673 -13.796 0.368 1.00 0.00 N ATOM 293 CA GLY A 21 -7.658 -14.098 1.390 1.00 0.00 C ATOM 294 C GLY A 21 -8.970 -13.375 1.162 1.00 0.00 C ATOM 295 O GLY A 21 -9.844 -13.369 2.030 1.00 0.00 O ATOM 0 H GLY A 21 -6.716 -14.393 -0.458 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.838 -15.173 1.411 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -7.260 -13.823 2.367 1.00 0.00 H new ATOM 299 N LEU A 22 -9.110 -12.761 -0.008 1.00 0.00 N ATOM 300 CA LEU A 22 -10.326 -12.030 -0.348 1.00 0.00 C ATOM 301 C LEU A 22 -10.990 -12.623 -1.586 1.00 0.00 C ATOM 302 O LEU A 22 -10.363 -13.363 -2.343 1.00 0.00 O ATOM 303 CB LEU A 22 -10.006 -10.553 -0.584 1.00 0.00 C ATOM 304 CG LEU A 22 -9.322 -9.821 0.571 1.00 0.00 C ATOM 305 CD1 LEU A 22 -9.156 -8.345 0.244 1.00 0.00 C ATOM 306 CD2 LEU A 22 -10.113 -9.999 1.859 1.00 0.00 C ATOM 0 H LEU A 22 -8.397 -12.755 -0.737 1.00 0.00 H new ATOM 0 HA LEU A 22 -11.019 -12.116 0.489 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -9.368 -10.476 -1.465 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -10.935 -10.033 -0.817 1.00 0.00 H new ATOM 0 HG LEU A 22 -8.332 -10.254 0.714 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -8.667 -7.840 1.078 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -8.546 -8.237 -0.653 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -10.135 -7.898 0.073 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -9.611 -9.471 2.670 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -11.117 -9.594 1.729 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -10.179 -11.060 2.102 1.00 0.00 H new ATOM 318 N GLU A 23 -12.261 -12.290 -1.787 1.00 0.00 N ATOM 319 CA GLU A 23 -13.009 -12.789 -2.935 1.00 0.00 C ATOM 320 C GLU A 23 -14.128 -11.823 -3.317 1.00 0.00 C ATOM 321 O GLU A 23 -14.884 -11.362 -2.462 1.00 0.00 O ATOM 322 CB GLU A 23 -13.594 -14.169 -2.630 1.00 0.00 C ATOM 323 CG GLU A 23 -14.232 -14.269 -1.254 1.00 0.00 C ATOM 324 CD GLU A 23 -15.109 -15.497 -1.106 1.00 0.00 C ATOM 325 OE1 GLU A 23 -15.757 -15.886 -2.101 1.00 0.00 O ATOM 326 OE2 GLU A 23 -15.149 -16.069 0.003 1.00 0.00 O ATOM 0 H GLU A 23 -12.794 -11.677 -1.170 1.00 0.00 H new ATOM 0 HA GLU A 23 -12.321 -12.872 -3.776 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -14.340 -14.413 -3.386 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -12.804 -14.915 -2.710 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -13.449 -14.292 -0.496 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -14.829 -13.376 -1.069 1.00 0.00 H new ATOM 333 N CYS A 24 -14.226 -11.522 -4.607 1.00 0.00 N ATOM 334 CA CYS A 24 -15.250 -10.611 -5.104 1.00 0.00 C ATOM 335 C CYS A 24 -16.641 -11.222 -4.954 1.00 0.00 C ATOM 336 O CYS A 24 -16.883 -12.352 -5.379 1.00 0.00 O ATOM 337 CB CYS A 24 -14.988 -10.268 -6.572 1.00 0.00 C ATOM 338 SG CYS A 24 -16.131 -9.028 -7.261 1.00 0.00 S ATOM 0 H CYS A 24 -13.608 -11.896 -5.328 1.00 0.00 H new ATOM 0 HA CYS A 24 -15.207 -9.698 -4.511 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -13.967 -9.900 -6.671 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -15.057 -11.180 -7.165 1.00 0.00 H new ATOM 343 N TRP A 25 -17.549 -10.467 -4.347 1.00 0.00 N ATOM 344 CA TRP A 25 -18.916 -10.934 -4.141 1.00 0.00 C ATOM 345 C TRP A 25 -19.924 -9.892 -4.613 1.00 0.00 C ATOM 346 O TRP A 25 -19.718 -8.690 -4.439 1.00 0.00 O ATOM 347 CB TRP A 25 -19.149 -11.255 -2.664 1.00 0.00 C ATOM 348 CG TRP A 25 -20.506 -11.828 -2.388 1.00 0.00 C ATOM 349 CD1 TRP A 25 -21.627 -11.139 -2.018 1.00 0.00 C ATOM 350 CD2 TRP A 25 -20.885 -13.207 -2.458 1.00 0.00 C ATOM 351 NE1 TRP A 25 -22.679 -12.008 -1.854 1.00 0.00 N ATOM 352 CE2 TRP A 25 -22.250 -13.281 -2.118 1.00 0.00 C ATOM 353 CE3 TRP A 25 -20.205 -14.385 -2.775 1.00 0.00 C ATOM 354 CZ2 TRP A 25 -22.944 -14.488 -2.088 1.00 0.00 C ATOM 355 CZ3 TRP A 25 -20.895 -15.582 -2.744 1.00 0.00 C ATOM 356 CH2 TRP A 25 -22.253 -15.626 -2.403 1.00 0.00 C ATOM 0 H TRP A 25 -17.364 -9.530 -3.989 1.00 0.00 H new ATOM 0 HA TRP A 25 -19.057 -11.841 -4.729 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -18.389 -11.961 -2.329 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -19.020 -10.346 -2.077 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -21.678 -10.070 -1.876 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -23.626 -11.747 -1.580 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -19.158 -14.361 -3.040 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -23.991 -14.524 -1.825 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -20.379 -16.499 -2.987 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -22.765 -16.577 -2.388 1.00 0.00 H new ATOM 367 N LYS A 26 -21.015 -10.358 -5.210 1.00 0.00 N ATOM 368 CA LYS A 26 -22.057 -9.467 -5.706 1.00 0.00 C ATOM 369 C LYS A 26 -23.098 -9.193 -4.625 1.00 0.00 C ATOM 370 O LYS A 26 -23.731 -10.115 -4.111 1.00 0.00 O ATOM 371 CB LYS A 26 -22.733 -10.074 -6.938 1.00 0.00 C ATOM 372 CG LYS A 26 -23.991 -9.339 -7.366 1.00 0.00 C ATOM 373 CD LYS A 26 -24.540 -9.888 -8.672 1.00 0.00 C ATOM 374 CE LYS A 26 -23.835 -9.277 -9.874 1.00 0.00 C ATOM 375 NZ LYS A 26 -24.028 -10.094 -11.104 1.00 0.00 N ATOM 0 H LYS A 26 -21.201 -11.349 -5.362 1.00 0.00 H new ATOM 0 HA LYS A 26 -21.590 -8.522 -5.984 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -22.024 -10.077 -7.766 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -22.983 -11.114 -6.729 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -24.748 -9.427 -6.587 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -23.772 -8.277 -7.480 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -24.421 -10.971 -8.691 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -25.609 -9.684 -8.733 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -24.214 -8.269 -10.044 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -22.770 -9.185 -9.662 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -23.533 -9.645 -11.900 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -23.643 -11.048 -10.951 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -25.043 -10.161 -11.321 1.00 0.00 H new ATOM 389 N ARG A 27 -23.271 -7.919 -4.287 1.00 0.00 N ATOM 390 CA ARG A 27 -24.236 -7.524 -3.267 1.00 0.00 C ATOM 391 C ARG A 27 -25.508 -6.976 -3.906 1.00 0.00 C ATOM 392 O ARG A 27 -25.464 -6.355 -4.968 1.00 0.00 O ATOM 393 CB ARG A 27 -23.626 -6.474 -2.337 1.00 0.00 C ATOM 394 CG ARG A 27 -22.631 -7.046 -1.341 1.00 0.00 C ATOM 395 CD ARG A 27 -23.294 -8.039 -0.399 1.00 0.00 C ATOM 396 NE ARG A 27 -22.459 -8.332 0.763 1.00 0.00 N ATOM 397 CZ ARG A 27 -22.919 -8.896 1.874 1.00 0.00 C ATOM 398 NH1 ARG A 27 -24.199 -9.227 1.973 1.00 0.00 N ATOM 399 NH2 ARG A 27 -22.097 -9.131 2.889 1.00 0.00 N ATOM 0 H ARG A 27 -22.756 -7.143 -4.704 1.00 0.00 H new ATOM 0 HA ARG A 27 -24.494 -8.408 -2.685 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -23.128 -5.714 -2.939 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -24.427 -5.975 -1.792 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -21.819 -7.538 -1.877 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -22.186 -6.236 -0.763 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -24.252 -7.639 -0.066 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -23.505 -8.964 -0.937 1.00 0.00 H new ATOM 0 HE ARG A 27 -21.469 -8.090 0.719 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -24.834 -9.049 1.195 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -24.549 -9.660 2.828 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -21.111 -8.878 2.816 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -22.451 -9.564 3.742 1.00 0.00 H new ATOM 413 N ARG A 28 -26.641 -7.212 -3.252 1.00 0.00 N ATOM 414 CA ARG A 28 -27.926 -6.744 -3.757 1.00 0.00 C ATOM 415 C ARG A 28 -28.226 -5.334 -3.257 1.00 0.00 C ATOM 416 O ARG A 28 -28.862 -4.540 -3.951 1.00 0.00 O ATOM 417 CB ARG A 28 -29.044 -7.697 -3.330 1.00 0.00 C ATOM 418 CG ARG A 28 -30.311 -7.560 -4.159 1.00 0.00 C ATOM 419 CD ARG A 28 -31.200 -6.442 -3.637 1.00 0.00 C ATOM 420 NE ARG A 28 -32.615 -6.714 -3.870 1.00 0.00 N ATOM 421 CZ ARG A 28 -33.563 -5.784 -3.806 1.00 0.00 C ATOM 422 NH1 ARG A 28 -33.246 -4.530 -3.518 1.00 0.00 N ATOM 423 NH2 ARG A 28 -34.829 -6.110 -4.031 1.00 0.00 N ATOM 0 H ARG A 28 -26.695 -7.724 -2.372 1.00 0.00 H new ATOM 0 HA ARG A 28 -27.874 -6.721 -4.845 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -28.682 -8.723 -3.401 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -29.284 -7.516 -2.282 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -30.048 -7.362 -5.198 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -30.861 -8.501 -4.143 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -31.027 -6.310 -2.569 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -30.926 -5.505 -4.122 1.00 0.00 H new ATOM 0 HE ARG A 28 -32.892 -7.670 -4.094 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -32.273 -4.277 -3.345 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -33.975 -3.818 -3.469 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -35.076 -7.074 -4.253 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -35.556 -5.396 -3.982 1.00 0.00 H new ATOM 437 N ARG A 29 -27.764 -5.030 -2.048 1.00 0.00 N ATOM 438 CA ARG A 29 -27.985 -3.717 -1.454 1.00 0.00 C ATOM 439 C ARG A 29 -26.900 -2.735 -1.887 1.00 0.00 C ATOM 440 O ARG A 29 -27.114 -1.523 -1.899 1.00 0.00 O ATOM 441 CB ARG A 29 -28.012 -3.823 0.072 1.00 0.00 C ATOM 442 CG ARG A 29 -29.317 -4.376 0.621 1.00 0.00 C ATOM 443 CD ARG A 29 -30.338 -3.273 0.848 1.00 0.00 C ATOM 444 NE ARG A 29 -31.430 -3.707 1.716 1.00 0.00 N ATOM 445 CZ ARG A 29 -32.381 -2.895 2.162 1.00 0.00 C ATOM 446 NH1 ARG A 29 -32.376 -1.613 1.824 1.00 0.00 N ATOM 447 NH2 ARG A 29 -33.341 -3.365 2.949 1.00 0.00 N ATOM 0 H ARG A 29 -27.235 -5.675 -1.461 1.00 0.00 H new ATOM 0 HA ARG A 29 -28.948 -3.345 -1.803 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -27.191 -4.462 0.398 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -27.837 -2.836 0.500 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -29.723 -5.111 -0.074 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -29.127 -4.896 1.560 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -29.845 -2.408 1.291 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -30.744 -2.952 -0.111 1.00 0.00 H new ATOM 0 HE ARG A 29 -31.464 -4.688 1.995 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -31.640 -1.248 1.220 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -33.108 -0.992 2.168 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -33.348 -4.351 3.212 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -34.071 -2.741 3.291 1.00 0.00 H new ATOM 461 N SER A 30 -25.735 -3.268 -2.242 1.00 0.00 N ATOM 462 CA SER A 30 -24.615 -2.438 -2.671 1.00 0.00 C ATOM 463 C SER A 30 -23.915 -3.054 -3.879 1.00 0.00 C ATOM 464 O SER A 30 -24.196 -4.190 -4.262 1.00 0.00 O ATOM 465 CB SER A 30 -23.616 -2.259 -1.526 1.00 0.00 C ATOM 466 OG SER A 30 -22.849 -3.434 -1.329 1.00 0.00 O ATOM 0 H SER A 30 -25.542 -4.270 -2.241 1.00 0.00 H new ATOM 0 HA SER A 30 -25.007 -1.462 -2.957 1.00 0.00 H new ATOM 0 HB2 SER A 30 -22.954 -1.421 -1.745 1.00 0.00 H new ATOM 0 HB3 SER A 30 -24.150 -2.012 -0.609 1.00 0.00 H new ATOM 0 HG SER A 30 -22.217 -3.293 -0.593 1.00 0.00 H new ATOM 472 N PHE A 31 -23.001 -2.296 -4.476 1.00 0.00 N ATOM 473 CA PHE A 31 -22.261 -2.765 -5.641 1.00 0.00 C ATOM 474 C PHE A 31 -21.297 -3.885 -5.258 1.00 0.00 C ATOM 475 O PHE A 31 -20.958 -4.052 -4.087 1.00 0.00 O ATOM 476 CB PHE A 31 -21.489 -1.609 -6.281 1.00 0.00 C ATOM 477 CG PHE A 31 -20.664 -0.824 -5.302 1.00 0.00 C ATOM 478 CD1 PHE A 31 -19.423 -1.286 -4.894 1.00 0.00 C ATOM 479 CD2 PHE A 31 -21.130 0.376 -4.789 1.00 0.00 C ATOM 480 CE1 PHE A 31 -18.661 -0.566 -3.993 1.00 0.00 C ATOM 481 CE2 PHE A 31 -20.372 1.100 -3.888 1.00 0.00 C ATOM 482 CZ PHE A 31 -19.137 0.628 -3.489 1.00 0.00 C ATOM 0 H PHE A 31 -22.755 -1.354 -4.172 1.00 0.00 H new ATOM 0 HA PHE A 31 -22.978 -3.157 -6.362 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -20.836 -2.005 -7.059 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -22.195 -0.937 -6.769 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -19.047 -2.220 -5.285 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -22.096 0.749 -5.096 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -17.695 -0.937 -3.684 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -20.745 2.035 -3.496 1.00 0.00 H new ATOM 0 HZ PHE A 31 -18.544 1.192 -2.784 1.00 0.00 H new ATOM 492 N GLU A 32 -20.860 -4.648 -6.255 1.00 0.00 N ATOM 493 CA GLU A 32 -19.937 -5.752 -6.023 1.00 0.00 C ATOM 494 C GLU A 32 -18.668 -5.264 -5.330 1.00 0.00 C ATOM 495 O GLU A 32 -18.065 -4.273 -5.741 1.00 0.00 O ATOM 496 CB GLU A 32 -19.579 -6.434 -7.345 1.00 0.00 C ATOM 497 CG GLU A 32 -20.788 -6.790 -8.193 1.00 0.00 C ATOM 498 CD GLU A 32 -20.513 -7.932 -9.152 1.00 0.00 C ATOM 499 OE1 GLU A 32 -20.179 -9.038 -8.678 1.00 0.00 O ATOM 500 OE2 GLU A 32 -20.631 -7.719 -10.377 1.00 0.00 O ATOM 0 H GLU A 32 -21.130 -4.522 -7.230 1.00 0.00 H new ATOM 0 HA GLU A 32 -20.431 -6.474 -5.373 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -18.925 -5.777 -7.918 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -19.013 -7.342 -7.134 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -21.618 -7.061 -7.540 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -21.101 -5.913 -8.759 1.00 0.00 H new ATOM 507 N VAL A 33 -18.269 -5.967 -4.275 1.00 0.00 N ATOM 508 CA VAL A 33 -17.072 -5.606 -3.524 1.00 0.00 C ATOM 509 C VAL A 33 -16.308 -6.848 -3.078 1.00 0.00 C ATOM 510 O VAL A 33 -16.884 -7.928 -2.939 1.00 0.00 O ATOM 511 CB VAL A 33 -17.420 -4.759 -2.286 1.00 0.00 C ATOM 512 CG1 VAL A 33 -17.962 -3.401 -2.704 1.00 0.00 C ATOM 513 CG2 VAL A 33 -18.419 -5.492 -1.403 1.00 0.00 C ATOM 0 H VAL A 33 -18.757 -6.790 -3.921 1.00 0.00 H new ATOM 0 HA VAL A 33 -16.444 -5.017 -4.193 1.00 0.00 H new ATOM 0 HB VAL A 33 -16.509 -4.598 -1.709 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -18.203 -2.816 -1.816 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -17.210 -2.875 -3.293 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -18.862 -3.537 -3.303 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -18.654 -4.879 -0.533 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -19.331 -5.685 -1.968 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -17.989 -6.438 -1.075 1.00 0.00 H new ATOM 523 N CYS A 34 -15.008 -6.688 -2.855 1.00 0.00 N ATOM 524 CA CYS A 34 -14.163 -7.795 -2.424 1.00 0.00 C ATOM 525 C CYS A 34 -14.399 -8.118 -0.952 1.00 0.00 C ATOM 526 O CYS A 34 -13.916 -7.414 -0.065 1.00 0.00 O ATOM 527 CB CYS A 34 -12.689 -7.458 -2.654 1.00 0.00 C ATOM 528 SG CYS A 34 -12.174 -7.527 -4.400 1.00 0.00 S ATOM 0 H CYS A 34 -14.516 -5.801 -2.966 1.00 0.00 H new ATOM 0 HA CYS A 34 -14.425 -8.672 -3.016 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -12.491 -6.458 -2.267 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -12.075 -8.150 -2.078 1.00 0.00 H new ATOM 533 N VAL A 35 -15.146 -9.189 -0.698 1.00 0.00 N ATOM 534 CA VAL A 35 -15.445 -9.607 0.666 1.00 0.00 C ATOM 535 C VAL A 35 -14.362 -10.533 1.207 1.00 0.00 C ATOM 536 O VAL A 35 -13.673 -11.227 0.458 1.00 0.00 O ATOM 537 CB VAL A 35 -16.806 -10.324 0.748 1.00 0.00 C ATOM 538 CG1 VAL A 35 -17.940 -9.348 0.473 1.00 0.00 C ATOM 539 CG2 VAL A 35 -16.851 -11.493 -0.224 1.00 0.00 C ATOM 0 H VAL A 35 -15.555 -9.782 -1.420 1.00 0.00 H new ATOM 0 HA VAL A 35 -15.482 -8.702 1.273 1.00 0.00 H new ATOM 0 HB VAL A 35 -16.931 -10.715 1.758 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -18.894 -9.872 0.535 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -17.917 -8.547 1.211 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -17.822 -8.925 -0.525 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -17.819 -11.988 -0.153 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -16.704 -11.127 -1.240 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -16.062 -12.203 0.024 1.00 0.00 H new ATOM 549 N PRO A 36 -14.206 -10.547 2.539 1.00 0.00 N ATOM 550 CA PRO A 36 -13.209 -11.386 3.211 1.00 0.00 C ATOM 551 C PRO A 36 -13.554 -12.869 3.137 1.00 0.00 C ATOM 552 O PRO A 36 -14.675 -13.272 3.446 1.00 0.00 O ATOM 553 CB PRO A 36 -13.253 -10.897 4.661 1.00 0.00 C ATOM 554 CG PRO A 36 -14.621 -10.330 4.827 1.00 0.00 C ATOM 555 CD PRO A 36 -14.992 -9.746 3.492 1.00 0.00 C ATOM 0 HA PRO A 36 -12.226 -11.301 2.748 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -13.075 -11.714 5.360 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -12.487 -10.145 4.849 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -15.330 -11.102 5.126 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -14.635 -9.566 5.605 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -16.062 -9.829 3.300 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -14.739 -8.688 3.432 1.00 0.00 H new ATOM 563 N LYS A 37 -12.583 -13.678 2.727 1.00 0.00 N ATOM 564 CA LYS A 37 -12.783 -15.118 2.614 1.00 0.00 C ATOM 565 C LYS A 37 -13.083 -15.734 3.977 1.00 0.00 C ATOM 566 O LYS A 37 -12.513 -15.331 4.992 1.00 0.00 O ATOM 567 CB LYS A 37 -11.545 -15.780 2.005 1.00 0.00 C ATOM 568 CG LYS A 37 -11.343 -15.456 0.535 1.00 0.00 C ATOM 569 CD LYS A 37 -10.091 -16.118 -0.015 1.00 0.00 C ATOM 570 CE LYS A 37 -10.408 -17.459 -0.660 1.00 0.00 C ATOM 571 NZ LYS A 37 -9.420 -17.813 -1.717 1.00 0.00 N ATOM 0 H LYS A 37 -11.649 -13.361 2.467 1.00 0.00 H new ATOM 0 HA LYS A 37 -13.638 -15.290 1.960 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -10.663 -15.464 2.562 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -11.626 -16.861 2.122 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -12.211 -15.788 -0.034 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -11.271 -14.376 0.406 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -9.623 -15.462 -0.749 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -9.370 -16.261 0.790 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -10.417 -18.236 0.104 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -11.408 -17.426 -1.093 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -9.670 -18.733 -2.132 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -9.429 -17.084 -2.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -8.469 -17.869 -1.299 1.00 0.00 H new ATOM 585 N THR A 38 -13.981 -16.714 3.994 1.00 0.00 N ATOM 586 CA THR A 38 -14.357 -17.386 5.232 1.00 0.00 C ATOM 587 C THR A 38 -13.179 -18.155 5.819 1.00 0.00 C ATOM 588 O THR A 38 -12.214 -18.482 5.128 1.00 0.00 O ATOM 589 CB THR A 38 -15.530 -18.358 5.009 1.00 0.00 C ATOM 590 OG1 THR A 38 -15.472 -18.902 3.686 1.00 0.00 O ATOM 591 CG2 THR A 38 -16.863 -17.654 5.215 1.00 0.00 C ATOM 0 H THR A 38 -14.462 -17.060 3.164 1.00 0.00 H new ATOM 0 HA THR A 38 -14.666 -16.610 5.932 1.00 0.00 H new ATOM 0 HB THR A 38 -15.447 -19.165 5.737 1.00 0.00 H new ATOM 0 HG1 THR A 38 -16.221 -19.520 3.553 1.00 0.00 H new ATOM 0 HG21 THR A 38 -17.677 -18.361 5.052 1.00 0.00 H new ATOM 0 HG22 THR A 38 -16.917 -17.267 6.233 1.00 0.00 H new ATOM 0 HG23 THR A 38 -16.952 -16.829 4.508 1.00 0.00 H new ATOM 599 N PRO A 39 -13.257 -18.451 7.125 1.00 0.00 N ATOM 600 CA PRO A 39 -12.205 -19.187 7.833 1.00 0.00 C ATOM 601 C PRO A 39 -12.132 -20.649 7.405 1.00 0.00 C ATOM 602 O PRO A 39 -12.943 -21.472 7.829 1.00 0.00 O ATOM 603 CB PRO A 39 -12.626 -19.080 9.301 1.00 0.00 C ATOM 604 CG PRO A 39 -14.102 -18.881 9.259 1.00 0.00 C ATOM 605 CD PRO A 39 -14.378 -18.092 8.010 1.00 0.00 C ATOM 0 HA PRO A 39 -11.214 -18.781 7.628 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -12.364 -19.982 9.855 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -12.128 -18.246 9.796 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -14.624 -19.838 9.240 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -14.449 -18.346 10.143 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -15.339 -18.359 7.570 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -14.406 -17.021 8.209 1.00 0.00 H new ATOM 613 N LYS A 40 -11.154 -20.965 6.563 1.00 0.00 N ATOM 614 CA LYS A 40 -10.972 -22.328 6.078 1.00 0.00 C ATOM 615 C LYS A 40 -9.955 -23.078 6.933 1.00 0.00 C ATOM 616 O LYS A 40 -8.757 -22.797 6.881 1.00 0.00 O ATOM 617 CB LYS A 40 -10.516 -22.315 4.618 1.00 0.00 C ATOM 618 CG LYS A 40 -10.622 -23.668 3.935 1.00 0.00 C ATOM 619 CD LYS A 40 -12.070 -24.057 3.690 1.00 0.00 C ATOM 620 CE LYS A 40 -12.183 -25.472 3.144 1.00 0.00 C ATOM 621 NZ LYS A 40 -11.585 -25.592 1.786 1.00 0.00 N ATOM 0 H LYS A 40 -10.475 -20.295 6.202 1.00 0.00 H new ATOM 0 HA LYS A 40 -11.930 -22.843 6.148 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -11.115 -21.591 4.066 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -9.482 -21.974 4.572 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -10.086 -23.641 2.986 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -10.140 -24.427 4.552 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -12.631 -23.980 4.621 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -12.522 -23.357 2.987 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -11.684 -26.164 3.823 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -13.233 -25.764 3.106 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -11.757 -26.548 1.414 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -12.019 -24.891 1.152 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -10.561 -25.421 1.841 1.00 0.00 H new ATOM 635 N THR A 41 -10.439 -24.036 7.718 1.00 0.00 N ATOM 636 CA THR A 41 -9.573 -24.827 8.582 1.00 0.00 C ATOM 637 C THR A 41 -9.208 -26.155 7.929 1.00 0.00 C ATOM 638 O THR A 41 -8.206 -26.777 8.282 1.00 0.00 O ATOM 639 CB THR A 41 -10.239 -25.103 9.944 1.00 0.00 C ATOM 640 OG1 THR A 41 -9.356 -25.864 10.775 1.00 0.00 O ATOM 641 CG2 THR A 41 -11.548 -25.856 9.763 1.00 0.00 C ATOM 0 H THR A 41 -11.427 -24.282 7.773 1.00 0.00 H new ATOM 0 HA THR A 41 -8.667 -24.243 8.741 1.00 0.00 H new ATOM 0 HB THR A 41 -10.452 -24.146 10.421 1.00 0.00 H new ATOM 0 HG1 THR A 41 -9.786 -26.034 11.639 1.00 0.00 H new ATOM 0 HG21 THR A 41 -12.000 -26.040 10.738 1.00 0.00 H new ATOM 0 HG22 THR A 41 -12.229 -25.261 9.154 1.00 0.00 H new ATOM 0 HG23 THR A 41 -11.355 -26.808 9.268 1.00 0.00 H new TER 649 THR A 41