USER MOD reduce.3.24.130724 H: found=0, std=0, add=266, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 268 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 64 GLN : amide:sc= -1.55 K(o=-1.8,f=-2.5!) USER MOD Set 1.2: A 67 SER OG : rot 1:sc= -0.211 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 49 GLN : amide:sc= -13.2! C(o=-13!,f=-18!) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 56 GLN :FLIP amide:sc=-0.00308 F(o=-0.77,f=-0.0031) USER MOD Single : A 57 ASN : amide:sc= -8.91! C(o=-8.9!,f=-21!) USER MOD Single : A 60 SER OG : rot 180:sc= 0 USER MOD Single : A 62 LYS NZ :NH3+ -121:sc= 0 (180deg=-0.0459) USER MOD Single : A 66 GLN : amide:sc= -0.0161 X(o=-0.016,f=0) USER MOD Single : A 68 TYR OH : rot 180:sc= 0 USER MOD Single : A 80 ASN : amide:sc= -0.0323 X(o=-0.032,f=0) USER MOD Single : A 83 THR OG1 : rot 180:sc= 0 USER MOD Single : A 84 HIS :FLIP no HD1:sc= -0.443 F(o=-1.6,f=-0.44) USER MOD Single : A 85 LYS NZ :NH3+ -167:sc= 0.21 (180deg=0.14) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 45 16.738 -1.829 0.504 1.00 0.00 N ATOM 2 CA SER A 45 15.751 -0.984 1.236 1.00 0.00 C ATOM 3 C SER A 45 15.328 -1.672 2.536 1.00 0.00 C ATOM 4 O SER A 45 15.608 -2.833 2.755 1.00 0.00 O ATOM 5 CB SER A 45 14.560 -0.855 0.286 1.00 0.00 C ATOM 6 OG SER A 45 13.586 -1.835 0.618 1.00 0.00 O ATOM 0 HA SER A 45 16.161 -0.012 1.510 1.00 0.00 H new ATOM 0 HB2 SER A 45 14.128 0.143 0.359 1.00 0.00 H new ATOM 0 HB3 SER A 45 14.887 -0.986 -0.746 1.00 0.00 H new ATOM 0 HG SER A 45 12.820 -1.754 0.012 1.00 0.00 H new ATOM 14 N ASP A 46 14.656 -0.963 3.402 1.00 0.00 N ATOM 15 CA ASP A 46 14.217 -1.577 4.687 1.00 0.00 C ATOM 16 C ASP A 46 12.855 -1.017 5.105 1.00 0.00 C ATOM 17 O ASP A 46 12.407 -1.213 6.217 1.00 0.00 O ATOM 18 CB ASP A 46 15.292 -1.185 5.701 1.00 0.00 C ATOM 19 CG ASP A 46 15.209 -2.109 6.917 1.00 0.00 C ATOM 20 OD1 ASP A 46 15.017 -3.297 6.722 1.00 0.00 O ATOM 21 OD2 ASP A 46 15.340 -1.612 8.024 1.00 0.00 O ATOM 0 H ASP A 46 14.392 0.014 3.275 1.00 0.00 H new ATOM 0 HA ASP A 46 14.104 -2.658 4.610 1.00 0.00 H new ATOM 0 HB2 ASP A 46 16.280 -1.255 5.245 1.00 0.00 H new ATOM 0 HB3 ASP A 46 15.156 -0.148 6.009 1.00 0.00 H new ATOM 26 N GLY A 47 12.193 -0.321 4.222 1.00 0.00 N ATOM 27 CA GLY A 47 10.860 0.250 4.569 1.00 0.00 C ATOM 28 C GLY A 47 10.693 1.609 3.888 1.00 0.00 C ATOM 29 O GLY A 47 10.164 2.541 4.463 1.00 0.00 O ATOM 0 H GLY A 47 12.517 -0.123 3.275 1.00 0.00 H new ATOM 0 HA2 GLY A 47 10.068 -0.428 4.250 1.00 0.00 H new ATOM 0 HA3 GLY A 47 10.770 0.360 5.650 1.00 0.00 H new ATOM 33 N ASP A 48 11.135 1.731 2.667 1.00 0.00 N ATOM 34 CA ASP A 48 10.999 3.032 1.951 1.00 0.00 C ATOM 35 C ASP A 48 10.246 2.838 0.633 1.00 0.00 C ATOM 36 O ASP A 48 10.030 3.776 -0.108 1.00 0.00 O ATOM 37 CB ASP A 48 12.428 3.488 1.676 1.00 0.00 C ATOM 38 CG ASP A 48 13.204 3.563 2.992 1.00 0.00 C ATOM 39 OD1 ASP A 48 13.115 2.624 3.765 1.00 0.00 O ATOM 40 OD2 ASP A 48 13.876 4.560 3.204 1.00 0.00 O ATOM 0 H ASP A 48 11.584 0.987 2.134 1.00 0.00 H new ATOM 0 HA ASP A 48 10.440 3.762 2.536 1.00 0.00 H new ATOM 0 HB2 ASP A 48 12.917 2.794 0.993 1.00 0.00 H new ATOM 0 HB3 ASP A 48 12.422 4.463 1.189 1.00 0.00 H new ATOM 45 N GLN A 49 9.848 1.629 0.341 1.00 0.00 N ATOM 46 CA GLN A 49 9.104 1.365 -0.928 1.00 0.00 C ATOM 47 C GLN A 49 8.144 2.513 -1.218 1.00 0.00 C ATOM 48 O GLN A 49 8.126 3.078 -2.294 1.00 0.00 O ATOM 49 CB GLN A 49 8.303 0.095 -0.667 1.00 0.00 C ATOM 50 CG GLN A 49 9.207 -0.991 -0.084 1.00 0.00 C ATOM 51 CD GLN A 49 8.941 -1.111 1.418 1.00 0.00 C ATOM 52 OE1 GLN A 49 9.861 -1.239 2.201 1.00 0.00 O ATOM 53 NE2 GLN A 49 7.711 -1.073 1.855 1.00 0.00 N ATOM 0 H GLN A 49 10.006 0.809 0.927 1.00 0.00 H new ATOM 0 HA GLN A 49 9.778 1.266 -1.779 1.00 0.00 H new ATOM 0 HB2 GLN A 49 7.486 0.307 0.023 1.00 0.00 H new ATOM 0 HB3 GLN A 49 7.853 -0.257 -1.595 1.00 0.00 H new ATOM 0 HG2 GLN A 49 9.016 -1.944 -0.577 1.00 0.00 H new ATOM 0 HG3 GLN A 49 10.254 -0.744 -0.262 1.00 0.00 H new ATOM 0 HE21 GLN A 49 6.939 -0.965 1.197 1.00 0.00 H new ATOM 0 HE22 GLN A 49 7.522 -1.151 2.854 1.00 0.00 H new ATOM 62 N CYS A 50 7.342 2.849 -0.253 1.00 0.00 N ATOM 63 CA CYS A 50 6.362 3.957 -0.438 1.00 0.00 C ATOM 64 C CYS A 50 7.026 5.309 -0.172 1.00 0.00 C ATOM 65 O CYS A 50 6.725 5.980 0.796 1.00 0.00 O ATOM 66 CB CYS A 50 5.255 3.688 0.585 1.00 0.00 C ATOM 67 SG CYS A 50 5.966 3.582 2.248 1.00 0.00 S ATOM 0 H CYS A 50 7.320 2.403 0.664 1.00 0.00 H new ATOM 0 HA CYS A 50 5.974 3.994 -1.456 1.00 0.00 H new ATOM 0 HB2 CYS A 50 4.512 4.485 0.548 1.00 0.00 H new ATOM 0 HB3 CYS A 50 4.739 2.759 0.340 1.00 0.00 H new ATOM 72 N ALA A 51 7.921 5.719 -1.028 1.00 0.00 N ATOM 73 CA ALA A 51 8.596 7.034 -0.828 1.00 0.00 C ATOM 74 C ALA A 51 7.674 8.166 -1.288 1.00 0.00 C ATOM 75 O ALA A 51 7.865 9.316 -0.945 1.00 0.00 O ATOM 76 CB ALA A 51 9.850 6.973 -1.700 1.00 0.00 C ATOM 0 H ALA A 51 8.214 5.202 -1.857 1.00 0.00 H new ATOM 0 HA ALA A 51 8.840 7.223 0.217 1.00 0.00 H new ATOM 0 HB1 ALA A 51 10.403 7.907 -1.607 1.00 0.00 H new ATOM 0 HB2 ALA A 51 10.479 6.145 -1.375 1.00 0.00 H new ATOM 0 HB3 ALA A 51 9.563 6.823 -2.741 1.00 0.00 H new ATOM 82 N SER A 52 6.672 7.845 -2.060 1.00 0.00 N ATOM 83 CA SER A 52 5.732 8.897 -2.544 1.00 0.00 C ATOM 84 C SER A 52 4.287 8.477 -2.263 1.00 0.00 C ATOM 85 O SER A 52 3.355 8.998 -2.841 1.00 0.00 O ATOM 86 CB SER A 52 5.981 8.992 -4.048 1.00 0.00 C ATOM 87 OG SER A 52 6.650 10.213 -4.337 1.00 0.00 O ATOM 0 H SER A 52 6.463 6.898 -2.377 1.00 0.00 H new ATOM 0 HA SER A 52 5.889 9.854 -2.047 1.00 0.00 H new ATOM 0 HB2 SER A 52 6.582 8.147 -4.383 1.00 0.00 H new ATOM 0 HB3 SER A 52 5.036 8.945 -4.589 1.00 0.00 H new ATOM 0 HG SER A 52 6.813 10.276 -5.301 1.00 0.00 H new ATOM 93 N SER A 53 4.096 7.536 -1.377 1.00 0.00 N ATOM 94 CA SER A 53 2.712 7.078 -1.053 1.00 0.00 C ATOM 95 C SER A 53 2.107 6.320 -2.239 1.00 0.00 C ATOM 96 O SER A 53 1.311 6.860 -2.980 1.00 0.00 O ATOM 97 CB SER A 53 1.922 8.356 -0.775 1.00 0.00 C ATOM 98 OG SER A 53 0.910 8.083 0.187 1.00 0.00 O ATOM 0 H SER A 53 4.839 7.064 -0.863 1.00 0.00 H new ATOM 0 HA SER A 53 2.696 6.396 -0.202 1.00 0.00 H new ATOM 0 HB2 SER A 53 2.588 9.136 -0.407 1.00 0.00 H new ATOM 0 HB3 SER A 53 1.473 8.728 -1.696 1.00 0.00 H new ATOM 0 HG SER A 53 0.402 8.901 0.369 1.00 0.00 H new ATOM 104 N PRO A 54 2.508 5.085 -2.373 1.00 0.00 N ATOM 105 CA PRO A 54 2.001 4.236 -3.472 1.00 0.00 C ATOM 106 C PRO A 54 0.625 3.678 -3.102 1.00 0.00 C ATOM 107 O PRO A 54 -0.118 3.211 -3.942 1.00 0.00 O ATOM 108 CB PRO A 54 3.030 3.113 -3.561 1.00 0.00 C ATOM 109 CG PRO A 54 3.660 3.039 -2.202 1.00 0.00 C ATOM 110 CD PRO A 54 3.458 4.370 -1.518 1.00 0.00 C ATOM 0 HA PRO A 54 1.881 4.771 -4.414 1.00 0.00 H new ATOM 0 HB2 PRO A 54 2.557 2.167 -3.826 1.00 0.00 H new ATOM 0 HB3 PRO A 54 3.775 3.323 -4.328 1.00 0.00 H new ATOM 0 HG2 PRO A 54 3.209 2.238 -1.617 1.00 0.00 H new ATOM 0 HG3 PRO A 54 4.723 2.812 -2.287 1.00 0.00 H new ATOM 0 HD2 PRO A 54 3.065 4.242 -0.510 1.00 0.00 H new ATOM 0 HD3 PRO A 54 4.397 4.915 -1.427 1.00 0.00 H new ATOM 118 N CYS A 55 0.288 3.724 -1.844 1.00 0.00 N ATOM 119 CA CYS A 55 -1.034 3.198 -1.399 1.00 0.00 C ATOM 120 C CYS A 55 -2.084 4.311 -1.473 1.00 0.00 C ATOM 121 O CYS A 55 -1.756 5.481 -1.506 1.00 0.00 O ATOM 122 CB CYS A 55 -0.837 2.746 0.058 1.00 0.00 C ATOM 123 SG CYS A 55 0.831 2.067 0.298 1.00 0.00 S ATOM 0 H CYS A 55 0.873 4.105 -1.101 1.00 0.00 H new ATOM 0 HA CYS A 55 -1.379 2.376 -2.027 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -0.992 3.590 0.730 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -1.582 1.993 0.315 1.00 0.00 H new ATOM 128 N GLN A 56 -3.340 3.962 -1.497 1.00 0.00 N ATOM 129 CA GLN A 56 -4.399 5.008 -1.565 1.00 0.00 C ATOM 130 C GLN A 56 -5.532 4.684 -0.595 1.00 0.00 C ATOM 131 O GLN A 56 -5.481 3.718 0.140 1.00 0.00 O ATOM 132 CB GLN A 56 -4.914 4.975 -3.005 1.00 0.00 C ATOM 133 CG GLN A 56 -3.775 5.310 -3.967 1.00 0.00 C ATOM 134 CD GLN A 56 -4.089 4.741 -5.351 1.00 0.00 C ATOM 135 OE1 GLN A 56 -5.329 4.491 -5.675 1.00 0.00 O flip ATOM 136 NE2 GLN A 56 -3.199 4.522 -6.148 1.00 0.00 N flip ATOM 0 H GLN A 56 -3.679 3.000 -1.473 1.00 0.00 H new ATOM 0 HA GLN A 56 -4.013 5.990 -1.292 1.00 0.00 H new ATOM 0 HB2 GLN A 56 -5.318 3.989 -3.234 1.00 0.00 H new ATOM 0 HB3 GLN A 56 -5.728 5.690 -3.127 1.00 0.00 H new ATOM 0 HG2 GLN A 56 -3.643 6.390 -4.028 1.00 0.00 H new ATOM 0 HG3 GLN A 56 -2.838 4.895 -3.596 1.00 0.00 H new ATOM 0 HE21 GLN A 56 -2.230 4.717 -5.897 1.00 0.00 H new ATOM 0 HE22 GLN A 56 -3.421 4.143 -7.069 1.00 0.00 H new ATOM 145 N ASN A 57 -6.559 5.483 -0.595 1.00 0.00 N ATOM 146 CA ASN A 57 -7.709 5.223 0.320 1.00 0.00 C ATOM 147 C ASN A 57 -7.217 5.088 1.762 1.00 0.00 C ATOM 148 O ASN A 57 -7.689 4.259 2.514 1.00 0.00 O ATOM 149 CB ASN A 57 -8.318 3.906 -0.170 1.00 0.00 C ATOM 150 CG ASN A 57 -8.326 3.877 -1.702 1.00 0.00 C ATOM 151 OD1 ASN A 57 -7.546 3.176 -2.311 1.00 0.00 O ATOM 152 ND2 ASN A 57 -9.177 4.619 -2.354 1.00 0.00 N ATOM 0 H ASN A 57 -6.655 6.307 -1.189 1.00 0.00 H new ATOM 0 HA ASN A 57 -8.437 6.034 0.310 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -7.744 3.063 0.216 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -9.334 3.801 0.210 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -9.186 4.609 -3.374 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -9.834 5.209 -1.844 1.00 0.00 H new ATOM 159 N GLY A 58 -6.276 5.901 2.154 1.00 0.00 N ATOM 160 CA GLY A 58 -5.756 5.828 3.548 1.00 0.00 C ATOM 161 C GLY A 58 -5.099 4.466 3.793 1.00 0.00 C ATOM 162 O GLY A 58 -5.122 3.948 4.892 1.00 0.00 O ATOM 0 H GLY A 58 -5.844 6.615 1.567 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -5.032 6.625 3.717 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -6.570 5.981 4.257 1.00 0.00 H new ATOM 166 N GLY A 59 -4.511 3.884 2.784 1.00 0.00 N ATOM 167 CA GLY A 59 -3.851 2.560 2.975 1.00 0.00 C ATOM 168 C GLY A 59 -2.362 2.772 3.262 1.00 0.00 C ATOM 169 O GLY A 59 -1.725 3.626 2.678 1.00 0.00 O ATOM 0 H GLY A 59 -4.459 4.265 1.839 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -4.319 2.023 3.800 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -3.977 1.946 2.083 1.00 0.00 H new ATOM 173 N SER A 60 -1.803 2.007 4.160 1.00 0.00 N ATOM 174 CA SER A 60 -0.355 2.171 4.486 1.00 0.00 C ATOM 175 C SER A 60 0.507 1.382 3.496 1.00 0.00 C ATOM 176 O SER A 60 0.002 0.750 2.592 1.00 0.00 O ATOM 177 CB SER A 60 -0.201 1.603 5.895 1.00 0.00 C ATOM 178 OG SER A 60 0.810 2.326 6.586 1.00 0.00 O ATOM 0 H SER A 60 -2.285 1.276 4.682 1.00 0.00 H new ATOM 0 HA SER A 60 -0.036 3.211 4.425 1.00 0.00 H new ATOM 0 HB2 SER A 60 -1.146 1.673 6.433 1.00 0.00 H new ATOM 0 HB3 SER A 60 0.060 0.546 5.847 1.00 0.00 H new ATOM 0 HG SER A 60 0.910 1.965 7.491 1.00 0.00 H new ATOM 184 N CYS A 61 1.804 1.413 3.664 1.00 0.00 N ATOM 185 CA CYS A 61 2.700 0.660 2.736 1.00 0.00 C ATOM 186 C CYS A 61 3.562 -0.332 3.526 1.00 0.00 C ATOM 187 O CYS A 61 4.300 0.042 4.415 1.00 0.00 O ATOM 188 CB CYS A 61 3.575 1.728 2.069 1.00 0.00 C ATOM 189 SG CYS A 61 4.600 2.544 3.318 1.00 0.00 S ATOM 0 H CYS A 61 2.282 1.927 4.404 1.00 0.00 H new ATOM 0 HA CYS A 61 2.142 0.080 2.001 1.00 0.00 H new ATOM 0 HB2 CYS A 61 4.207 1.271 1.308 1.00 0.00 H new ATOM 0 HB3 CYS A 61 2.948 2.462 1.563 1.00 0.00 H new ATOM 194 N LYS A 62 3.469 -1.597 3.211 1.00 0.00 N ATOM 195 CA LYS A 62 4.278 -2.618 3.950 1.00 0.00 C ATOM 196 C LYS A 62 5.579 -2.929 3.207 1.00 0.00 C ATOM 197 O LYS A 62 5.626 -2.934 1.992 1.00 0.00 O ATOM 198 CB LYS A 62 3.404 -3.869 3.999 1.00 0.00 C ATOM 199 CG LYS A 62 4.079 -4.923 4.878 1.00 0.00 C ATOM 200 CD LYS A 62 3.040 -5.551 5.808 1.00 0.00 C ATOM 201 CE LYS A 62 3.748 -6.217 6.990 1.00 0.00 C ATOM 202 NZ LYS A 62 4.310 -7.482 6.438 1.00 0.00 N ATOM 0 H LYS A 62 2.869 -1.970 2.475 1.00 0.00 H new ATOM 0 HA LYS A 62 4.553 -2.261 4.942 1.00 0.00 H new ATOM 0 HB2 LYS A 62 2.419 -3.623 4.397 1.00 0.00 H new ATOM 0 HB3 LYS A 62 3.253 -4.261 2.993 1.00 0.00 H new ATOM 0 HG2 LYS A 62 4.538 -5.691 4.256 1.00 0.00 H new ATOM 0 HG3 LYS A 62 4.878 -4.467 5.463 1.00 0.00 H new ATOM 0 HD2 LYS A 62 2.350 -4.788 6.167 1.00 0.00 H new ATOM 0 HD3 LYS A 62 2.447 -6.287 5.264 1.00 0.00 H new ATOM 0 HE2 LYS A 62 4.534 -5.577 7.391 1.00 0.00 H new ATOM 0 HE3 LYS A 62 3.053 -6.416 7.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 3.921 -8.292 6.962 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 4.056 -7.565 5.433 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 5.346 -7.473 6.534 1.00 0.00 H new ATOM 216 N ASP A 63 6.630 -3.203 3.933 1.00 0.00 N ATOM 217 CA ASP A 63 7.931 -3.525 3.281 1.00 0.00 C ATOM 218 C ASP A 63 8.210 -5.029 3.356 1.00 0.00 C ATOM 219 O ASP A 63 8.434 -5.579 4.415 1.00 0.00 O ATOM 220 CB ASP A 63 8.978 -2.749 4.083 1.00 0.00 C ATOM 221 CG ASP A 63 9.082 -3.337 5.492 1.00 0.00 C ATOM 222 OD1 ASP A 63 8.291 -2.949 6.335 1.00 0.00 O ATOM 223 OD2 ASP A 63 9.953 -4.166 5.704 1.00 0.00 O ATOM 0 H ASP A 63 6.643 -3.217 4.953 1.00 0.00 H new ATOM 0 HA ASP A 63 7.938 -3.254 2.225 1.00 0.00 H new ATOM 0 HB2 ASP A 63 9.946 -2.801 3.584 1.00 0.00 H new ATOM 0 HB3 ASP A 63 8.703 -1.696 4.137 1.00 0.00 H new ATOM 228 N GLN A 64 8.206 -5.697 2.235 1.00 0.00 N ATOM 229 CA GLN A 64 8.481 -7.168 2.241 1.00 0.00 C ATOM 230 C GLN A 64 9.872 -7.442 1.657 1.00 0.00 C ATOM 231 O GLN A 64 10.696 -6.555 1.554 1.00 0.00 O ATOM 232 CB GLN A 64 7.391 -7.840 1.380 1.00 0.00 C ATOM 233 CG GLN A 64 6.393 -6.809 0.840 1.00 0.00 C ATOM 234 CD GLN A 64 5.289 -7.527 0.061 1.00 0.00 C ATOM 235 OE1 GLN A 64 5.180 -7.377 -1.140 1.00 0.00 O ATOM 236 NE2 GLN A 64 4.458 -8.306 0.698 1.00 0.00 N ATOM 0 H GLN A 64 8.025 -5.292 1.316 1.00 0.00 H new ATOM 0 HA GLN A 64 8.463 -7.565 3.256 1.00 0.00 H new ATOM 0 HB2 GLN A 64 7.856 -8.369 0.548 1.00 0.00 H new ATOM 0 HB3 GLN A 64 6.862 -8.584 1.975 1.00 0.00 H new ATOM 0 HG2 GLN A 64 5.961 -6.240 1.663 1.00 0.00 H new ATOM 0 HG3 GLN A 64 6.904 -6.096 0.193 1.00 0.00 H new ATOM 0 HE21 GLN A 64 4.549 -8.433 1.706 1.00 0.00 H new ATOM 0 HE22 GLN A 64 3.718 -8.788 0.188 1.00 0.00 H new ATOM 245 N LEU A 65 10.144 -8.664 1.284 1.00 0.00 N ATOM 246 CA LEU A 65 11.488 -8.988 0.720 1.00 0.00 C ATOM 247 C LEU A 65 11.451 -8.973 -0.808 1.00 0.00 C ATOM 248 O LEU A 65 12.473 -8.937 -1.465 1.00 0.00 O ATOM 249 CB LEU A 65 11.802 -10.393 1.233 1.00 0.00 C ATOM 250 CG LEU A 65 13.284 -10.700 1.010 1.00 0.00 C ATOM 251 CD1 LEU A 65 13.780 -11.647 2.104 1.00 0.00 C ATOM 252 CD2 LEU A 65 13.467 -11.361 -0.358 1.00 0.00 C ATOM 0 H LEU A 65 9.497 -9.450 1.345 1.00 0.00 H new ATOM 0 HA LEU A 65 12.243 -8.261 1.020 1.00 0.00 H new ATOM 0 HB2 LEU A 65 11.560 -10.467 2.293 1.00 0.00 H new ATOM 0 HB3 LEU A 65 11.186 -11.127 0.714 1.00 0.00 H new ATOM 0 HG LEU A 65 13.856 -9.773 1.046 1.00 0.00 H new ATOM 0 HD11 LEU A 65 14.836 -11.866 1.945 1.00 0.00 H new ATOM 0 HD12 LEU A 65 13.650 -11.177 3.079 1.00 0.00 H new ATOM 0 HD13 LEU A 65 13.208 -12.574 2.069 1.00 0.00 H new ATOM 0 HD21 LEU A 65 14.523 -11.580 -0.518 1.00 0.00 H new ATOM 0 HD22 LEU A 65 12.895 -12.288 -0.394 1.00 0.00 H new ATOM 0 HD23 LEU A 65 13.114 -10.686 -1.138 1.00 0.00 H new ATOM 264 N GLN A 66 10.284 -9.000 -1.375 1.00 0.00 N ATOM 265 CA GLN A 66 10.176 -8.987 -2.863 1.00 0.00 C ATOM 266 C GLN A 66 9.637 -7.636 -3.340 1.00 0.00 C ATOM 267 O GLN A 66 9.829 -7.243 -4.473 1.00 0.00 O ATOM 268 CB GLN A 66 9.188 -10.105 -3.197 1.00 0.00 C ATOM 269 CG GLN A 66 7.774 -9.675 -2.801 1.00 0.00 C ATOM 270 CD GLN A 66 6.996 -10.887 -2.286 1.00 0.00 C ATOM 271 OE1 GLN A 66 6.362 -10.822 -1.251 1.00 0.00 O ATOM 272 NE2 GLN A 66 7.016 -11.998 -2.970 1.00 0.00 N ATOM 0 H GLN A 66 9.395 -9.031 -0.876 1.00 0.00 H new ATOM 0 HA GLN A 66 11.140 -9.135 -3.350 1.00 0.00 H new ATOM 0 HB2 GLN A 66 9.225 -10.331 -4.263 1.00 0.00 H new ATOM 0 HB3 GLN A 66 9.463 -11.017 -2.668 1.00 0.00 H new ATOM 0 HG2 GLN A 66 7.819 -8.905 -2.031 1.00 0.00 H new ATOM 0 HG3 GLN A 66 7.262 -9.239 -3.659 1.00 0.00 H new ATOM 0 HE21 GLN A 66 7.548 -12.053 -3.839 1.00 0.00 H new ATOM 0 HE22 GLN A 66 6.500 -12.812 -2.636 1.00 0.00 H new ATOM 281 N SER A 67 8.965 -6.924 -2.478 1.00 0.00 N ATOM 282 CA SER A 67 8.408 -5.598 -2.871 1.00 0.00 C ATOM 283 C SER A 67 7.715 -4.956 -1.663 1.00 0.00 C ATOM 284 O SER A 67 8.316 -4.778 -0.623 1.00 0.00 O ATOM 285 CB SER A 67 7.407 -5.908 -3.983 1.00 0.00 C ATOM 286 OG SER A 67 6.335 -6.672 -3.449 1.00 0.00 O ATOM 0 H SER A 67 8.777 -7.204 -1.515 1.00 0.00 H new ATOM 0 HA SER A 67 9.172 -4.897 -3.208 1.00 0.00 H new ATOM 0 HB2 SER A 67 7.029 -4.982 -4.416 1.00 0.00 H new ATOM 0 HB3 SER A 67 7.897 -6.459 -4.786 1.00 0.00 H new ATOM 0 HG SER A 67 6.482 -6.817 -2.491 1.00 0.00 H new ATOM 292 N TYR A 68 6.458 -4.617 -1.778 1.00 0.00 N ATOM 293 CA TYR A 68 5.746 -4.004 -0.621 1.00 0.00 C ATOM 294 C TYR A 68 4.233 -4.143 -0.804 1.00 0.00 C ATOM 295 O TYR A 68 3.723 -4.086 -1.905 1.00 0.00 O ATOM 296 CB TYR A 68 6.167 -2.537 -0.615 1.00 0.00 C ATOM 297 CG TYR A 68 5.940 -1.932 -1.979 1.00 0.00 C ATOM 298 CD1 TYR A 68 6.950 -1.987 -2.946 1.00 0.00 C ATOM 299 CD2 TYR A 68 4.720 -1.311 -2.274 1.00 0.00 C ATOM 300 CE1 TYR A 68 6.740 -1.422 -4.210 1.00 0.00 C ATOM 301 CE2 TYR A 68 4.510 -0.745 -3.538 1.00 0.00 C ATOM 302 CZ TYR A 68 5.520 -0.801 -4.506 1.00 0.00 C ATOM 303 OH TYR A 68 5.314 -0.243 -5.751 1.00 0.00 O ATOM 0 H TYR A 68 5.896 -4.738 -2.621 1.00 0.00 H new ATOM 0 HA TYR A 68 5.995 -4.490 0.323 1.00 0.00 H new ATOM 0 HB2 TYR A 68 5.597 -1.989 0.135 1.00 0.00 H new ATOM 0 HB3 TYR A 68 7.218 -2.452 -0.340 1.00 0.00 H new ATOM 0 HD1 TYR A 68 7.891 -2.465 -2.718 1.00 0.00 H new ATOM 0 HD2 TYR A 68 3.941 -1.268 -1.527 1.00 0.00 H new ATOM 0 HE1 TYR A 68 7.519 -1.465 -4.957 1.00 0.00 H new ATOM 0 HE2 TYR A 68 3.569 -0.266 -3.766 1.00 0.00 H new ATOM 0 HH TYR A 68 4.415 0.146 -5.791 1.00 0.00 H new ATOM 313 N ILE A 69 3.515 -4.328 0.268 1.00 0.00 N ATOM 314 CA ILE A 69 2.034 -4.476 0.159 1.00 0.00 C ATOM 315 C ILE A 69 1.344 -3.466 1.073 1.00 0.00 C ATOM 316 O ILE A 69 1.555 -3.447 2.267 1.00 0.00 O ATOM 317 CB ILE A 69 1.745 -5.914 0.599 1.00 0.00 C ATOM 318 CG1 ILE A 69 1.921 -6.839 -0.606 1.00 0.00 C ATOM 319 CG2 ILE A 69 0.309 -6.027 1.122 1.00 0.00 C ATOM 320 CD1 ILE A 69 1.339 -8.215 -0.286 1.00 0.00 C ATOM 0 H ILE A 69 3.888 -4.383 1.216 1.00 0.00 H new ATOM 0 HA ILE A 69 1.664 -4.288 -0.849 1.00 0.00 H new ATOM 0 HB ILE A 69 2.433 -6.197 1.396 1.00 0.00 H new ATOM 0 HG12 ILE A 69 1.422 -6.416 -1.478 1.00 0.00 H new ATOM 0 HG13 ILE A 69 2.978 -6.929 -0.856 1.00 0.00 H new ATOM 0 HG21 ILE A 69 0.114 -7.054 1.432 1.00 0.00 H new ATOM 0 HG22 ILE A 69 0.178 -5.360 1.974 1.00 0.00 H new ATOM 0 HG23 ILE A 69 -0.389 -5.748 0.332 1.00 0.00 H new ATOM 0 HD11 ILE A 69 1.465 -8.873 -1.146 1.00 0.00 H new ATOM 0 HD12 ILE A 69 1.858 -8.638 0.574 1.00 0.00 H new ATOM 0 HD13 ILE A 69 0.278 -8.117 -0.057 1.00 0.00 H new ATOM 332 N CYS A 70 0.524 -2.622 0.524 1.00 0.00 N ATOM 333 CA CYS A 70 -0.157 -1.610 1.373 1.00 0.00 C ATOM 334 C CYS A 70 -1.329 -2.230 2.133 1.00 0.00 C ATOM 335 O CYS A 70 -2.003 -3.116 1.647 1.00 0.00 O ATOM 336 CB CYS A 70 -0.662 -0.553 0.398 1.00 0.00 C ATOM 337 SG CYS A 70 0.735 0.200 -0.467 1.00 0.00 S ATOM 0 H CYS A 70 0.296 -2.587 -0.469 1.00 0.00 H new ATOM 0 HA CYS A 70 0.516 -1.196 2.124 1.00 0.00 H new ATOM 0 HB2 CYS A 70 -1.346 -1.005 -0.321 1.00 0.00 H new ATOM 0 HB3 CYS A 70 -1.224 0.211 0.935 1.00 0.00 H new ATOM 342 N PHE A 71 -1.577 -1.758 3.323 1.00 0.00 N ATOM 343 CA PHE A 71 -2.706 -2.303 4.127 1.00 0.00 C ATOM 344 C PHE A 71 -3.869 -1.311 4.119 1.00 0.00 C ATOM 345 O PHE A 71 -3.928 -0.399 4.921 1.00 0.00 O ATOM 346 CB PHE A 71 -2.146 -2.470 5.539 1.00 0.00 C ATOM 347 CG PHE A 71 -1.339 -3.745 5.610 1.00 0.00 C ATOM 348 CD1 PHE A 71 -0.286 -3.956 4.712 1.00 0.00 C ATOM 349 CD2 PHE A 71 -1.646 -4.715 6.571 1.00 0.00 C ATOM 350 CE1 PHE A 71 0.460 -5.138 4.775 1.00 0.00 C ATOM 351 CE2 PHE A 71 -0.900 -5.898 6.634 1.00 0.00 C ATOM 352 CZ PHE A 71 0.154 -6.109 5.736 1.00 0.00 C ATOM 0 H PHE A 71 -1.044 -1.015 3.775 1.00 0.00 H new ATOM 0 HA PHE A 71 -3.085 -3.246 3.732 1.00 0.00 H new ATOM 0 HB2 PHE A 71 -1.521 -1.616 5.798 1.00 0.00 H new ATOM 0 HB3 PHE A 71 -2.960 -2.500 6.264 1.00 0.00 H new ATOM 0 HD1 PHE A 71 -0.050 -3.207 3.971 1.00 0.00 H new ATOM 0 HD2 PHE A 71 -2.458 -4.551 7.264 1.00 0.00 H new ATOM 0 HE1 PHE A 71 1.272 -5.301 4.082 1.00 0.00 H new ATOM 0 HE2 PHE A 71 -1.137 -6.647 7.375 1.00 0.00 H new ATOM 0 HZ PHE A 71 0.731 -7.021 5.785 1.00 0.00 H new ATOM 362 N CYS A 72 -4.790 -1.477 3.213 1.00 0.00 N ATOM 363 CA CYS A 72 -5.946 -0.539 3.142 1.00 0.00 C ATOM 364 C CYS A 72 -6.878 -0.754 4.338 1.00 0.00 C ATOM 365 O CYS A 72 -6.557 -1.467 5.268 1.00 0.00 O ATOM 366 CB CYS A 72 -6.662 -0.886 1.836 1.00 0.00 C ATOM 367 SG CYS A 72 -5.451 -1.039 0.497 1.00 0.00 S ATOM 0 H CYS A 72 -4.793 -2.223 2.517 1.00 0.00 H new ATOM 0 HA CYS A 72 -5.631 0.504 3.169 1.00 0.00 H new ATOM 0 HB2 CYS A 72 -7.213 -1.820 1.949 1.00 0.00 H new ATOM 0 HB3 CYS A 72 -7.391 -0.113 1.593 1.00 0.00 H new ATOM 372 N LEU A 73 -8.029 -0.142 4.318 1.00 0.00 N ATOM 373 CA LEU A 73 -8.983 -0.310 5.451 1.00 0.00 C ATOM 374 C LEU A 73 -10.149 -1.206 5.021 1.00 0.00 C ATOM 375 O LEU A 73 -10.170 -1.704 3.913 1.00 0.00 O ATOM 376 CB LEU A 73 -9.474 1.106 5.770 1.00 0.00 C ATOM 377 CG LEU A 73 -8.291 2.081 5.757 1.00 0.00 C ATOM 378 CD1 LEU A 73 -8.511 3.140 4.673 1.00 0.00 C ATOM 379 CD2 LEU A 73 -8.183 2.769 7.121 1.00 0.00 C ATOM 0 H LEU A 73 -8.351 0.468 3.566 1.00 0.00 H new ATOM 0 HA LEU A 73 -8.523 -0.781 6.319 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -10.220 1.416 5.038 1.00 0.00 H new ATOM 0 HB3 LEU A 73 -9.959 1.121 6.746 1.00 0.00 H new ATOM 0 HG LEU A 73 -7.372 1.532 5.549 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -7.669 3.833 4.665 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -8.591 2.654 3.701 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -9.430 3.688 4.881 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -7.342 3.463 7.113 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -9.103 3.316 7.326 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -8.027 2.018 7.896 1.00 0.00 H new ATOM 391 N PRO A 74 -11.084 -1.384 5.916 1.00 0.00 N ATOM 392 CA PRO A 74 -12.265 -2.236 5.621 1.00 0.00 C ATOM 393 C PRO A 74 -13.066 -1.653 4.454 1.00 0.00 C ATOM 394 O PRO A 74 -13.949 -2.289 3.914 1.00 0.00 O ATOM 395 CB PRO A 74 -13.083 -2.203 6.914 1.00 0.00 C ATOM 396 CG PRO A 74 -12.155 -1.678 7.965 1.00 0.00 C ATOM 397 CD PRO A 74 -11.132 -0.827 7.268 1.00 0.00 C ATOM 0 HA PRO A 74 -11.992 -3.250 5.329 1.00 0.00 H new ATOM 0 HB2 PRO A 74 -13.958 -1.562 6.808 1.00 0.00 H new ATOM 0 HB3 PRO A 74 -13.446 -3.197 7.173 1.00 0.00 H new ATOM 0 HG2 PRO A 74 -12.702 -1.094 8.705 1.00 0.00 H new ATOM 0 HG3 PRO A 74 -11.674 -2.498 8.499 1.00 0.00 H new ATOM 0 HD2 PRO A 74 -11.423 0.223 7.259 1.00 0.00 H new ATOM 0 HD3 PRO A 74 -10.161 -0.884 7.760 1.00 0.00 H new ATOM 405 N ALA A 75 -12.763 -0.447 4.060 1.00 0.00 N ATOM 406 CA ALA A 75 -13.506 0.177 2.927 1.00 0.00 C ATOM 407 C ALA A 75 -12.906 -0.274 1.593 1.00 0.00 C ATOM 408 O ALA A 75 -13.607 -0.462 0.617 1.00 0.00 O ATOM 409 CB ALA A 75 -13.324 1.683 3.116 1.00 0.00 C ATOM 0 H ALA A 75 -12.033 0.134 4.473 1.00 0.00 H new ATOM 0 HA ALA A 75 -14.558 -0.107 2.915 1.00 0.00 H new ATOM 0 HB1 ALA A 75 -13.843 2.215 2.319 1.00 0.00 H new ATOM 0 HB2 ALA A 75 -13.736 1.981 4.080 1.00 0.00 H new ATOM 0 HB3 ALA A 75 -12.262 1.928 3.084 1.00 0.00 H new ATOM 415 N PHE A 76 -11.615 -0.450 1.544 1.00 0.00 N ATOM 416 CA PHE A 76 -10.967 -0.889 0.276 1.00 0.00 C ATOM 417 C PHE A 76 -10.307 -2.257 0.472 1.00 0.00 C ATOM 418 O PHE A 76 -10.320 -2.812 1.552 1.00 0.00 O ATOM 419 CB PHE A 76 -9.917 0.181 -0.029 1.00 0.00 C ATOM 420 CG PHE A 76 -10.515 1.552 0.180 1.00 0.00 C ATOM 421 CD1 PHE A 76 -10.674 2.055 1.477 1.00 0.00 C ATOM 422 CD2 PHE A 76 -10.912 2.320 -0.921 1.00 0.00 C ATOM 423 CE1 PHE A 76 -11.230 3.325 1.672 1.00 0.00 C ATOM 424 CE2 PHE A 76 -11.468 3.589 -0.726 1.00 0.00 C ATOM 425 CZ PHE A 76 -11.627 4.092 0.571 1.00 0.00 C ATOM 0 H PHE A 76 -10.979 -0.309 2.329 1.00 0.00 H new ATOM 0 HA PHE A 76 -11.682 -0.995 -0.540 1.00 0.00 H new ATOM 0 HB2 PHE A 76 -9.050 0.049 0.618 1.00 0.00 H new ATOM 0 HB3 PHE A 76 -9.567 0.079 -1.056 1.00 0.00 H new ATOM 0 HD1 PHE A 76 -10.368 1.463 2.327 1.00 0.00 H new ATOM 0 HD2 PHE A 76 -10.789 1.933 -1.922 1.00 0.00 H new ATOM 0 HE1 PHE A 76 -11.353 3.713 2.672 1.00 0.00 H new ATOM 0 HE2 PHE A 76 -11.775 4.181 -1.576 1.00 0.00 H new ATOM 0 HZ PHE A 76 -12.056 5.072 0.722 1.00 0.00 H new ATOM 435 N GLU A 77 -9.729 -2.805 -0.563 1.00 0.00 N ATOM 436 CA GLU A 77 -9.072 -4.137 -0.426 1.00 0.00 C ATOM 437 C GLU A 77 -8.276 -4.472 -1.690 1.00 0.00 C ATOM 438 O GLU A 77 -8.760 -5.140 -2.581 1.00 0.00 O ATOM 439 CB GLU A 77 -10.222 -5.127 -0.238 1.00 0.00 C ATOM 440 CG GLU A 77 -9.995 -5.939 1.039 1.00 0.00 C ATOM 441 CD GLU A 77 -10.761 -7.260 0.947 1.00 0.00 C ATOM 442 OE1 GLU A 77 -10.682 -7.897 -0.090 1.00 0.00 O ATOM 443 OE2 GLU A 77 -11.413 -7.612 1.916 1.00 0.00 O ATOM 0 H GLU A 77 -9.683 -2.390 -1.494 1.00 0.00 H new ATOM 0 HA GLU A 77 -8.368 -4.165 0.406 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -11.170 -4.592 -0.177 1.00 0.00 H new ATOM 0 HB3 GLU A 77 -10.286 -5.793 -1.098 1.00 0.00 H new ATOM 0 HG2 GLU A 77 -8.931 -6.132 1.175 1.00 0.00 H new ATOM 0 HG3 GLU A 77 -10.330 -5.372 1.908 1.00 0.00 H new ATOM 450 N GLY A 78 -7.058 -4.013 -1.773 1.00 0.00 N ATOM 451 CA GLY A 78 -6.232 -4.306 -2.977 1.00 0.00 C ATOM 452 C GLY A 78 -4.776 -3.927 -2.703 1.00 0.00 C ATOM 453 O GLY A 78 -4.466 -3.294 -1.714 1.00 0.00 O ATOM 0 H GLY A 78 -6.599 -3.448 -1.059 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -6.302 -5.364 -3.230 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -6.609 -3.748 -3.834 1.00 0.00 H new ATOM 457 N ARG A 79 -3.879 -4.309 -3.571 1.00 0.00 N ATOM 458 CA ARG A 79 -2.443 -3.968 -3.357 1.00 0.00 C ATOM 459 C ARG A 79 -2.296 -2.475 -3.052 1.00 0.00 C ATOM 460 O ARG A 79 -1.593 -2.083 -2.143 1.00 0.00 O ATOM 461 CB ARG A 79 -1.754 -4.317 -4.676 1.00 0.00 C ATOM 462 CG ARG A 79 -0.483 -5.121 -4.391 1.00 0.00 C ATOM 463 CD ARG A 79 -0.797 -6.617 -4.470 1.00 0.00 C ATOM 464 NE ARG A 79 0.298 -7.196 -5.296 1.00 0.00 N ATOM 465 CZ ARG A 79 0.029 -7.724 -6.459 1.00 0.00 C ATOM 466 NH1 ARG A 79 -0.735 -8.779 -6.535 1.00 0.00 N ATOM 467 NH2 ARG A 79 0.524 -7.198 -7.545 1.00 0.00 N ATOM 0 H ARG A 79 -4.078 -4.842 -4.418 1.00 0.00 H new ATOM 0 HA ARG A 79 -2.009 -4.508 -2.516 1.00 0.00 H new ATOM 0 HB2 ARG A 79 -2.428 -4.894 -5.309 1.00 0.00 H new ATOM 0 HB3 ARG A 79 -1.506 -3.406 -5.221 1.00 0.00 H new ATOM 0 HG2 ARG A 79 0.293 -4.863 -5.112 1.00 0.00 H new ATOM 0 HG3 ARG A 79 -0.096 -4.871 -3.403 1.00 0.00 H new ATOM 0 HD2 ARG A 79 -0.824 -7.068 -3.478 1.00 0.00 H new ATOM 0 HD3 ARG A 79 -1.771 -6.793 -4.926 1.00 0.00 H new ATOM 0 HE ARG A 79 1.258 -7.180 -4.953 1.00 0.00 H new ATOM 0 HH11 ARG A 79 -1.122 -9.191 -5.686 1.00 0.00 H new ATOM 0 HH12 ARG A 79 -0.945 -9.192 -7.444 1.00 0.00 H new ATOM 0 HH21 ARG A 79 1.122 -6.374 -7.486 1.00 0.00 H new ATOM 0 HH22 ARG A 79 0.313 -7.611 -8.454 1.00 0.00 H new ATOM 481 N ASN A 80 -2.957 -1.640 -3.807 1.00 0.00 N ATOM 482 CA ASN A 80 -2.858 -0.172 -3.563 1.00 0.00 C ATOM 483 C ASN A 80 -4.229 0.395 -3.187 1.00 0.00 C ATOM 484 O ASN A 80 -4.544 1.530 -3.484 1.00 0.00 O ATOM 485 CB ASN A 80 -2.380 0.417 -4.890 1.00 0.00 C ATOM 486 CG ASN A 80 -1.052 -0.230 -5.288 1.00 0.00 C ATOM 487 OD1 ASN A 80 -0.897 -0.688 -6.402 1.00 0.00 O ATOM 488 ND2 ASN A 80 -0.081 -0.287 -4.419 1.00 0.00 N ATOM 0 H ASN A 80 -3.562 -1.911 -4.583 1.00 0.00 H new ATOM 0 HA ASN A 80 -2.181 0.066 -2.743 1.00 0.00 H new ATOM 0 HB2 ASN A 80 -3.127 0.246 -5.666 1.00 0.00 H new ATOM 0 HB3 ASN A 80 -2.257 1.496 -4.798 1.00 0.00 H new ATOM 0 HD21 ASN A 80 0.808 -0.716 -4.675 1.00 0.00 H new ATOM 0 HD22 ASN A 80 -0.211 0.098 -3.483 1.00 0.00 H new ATOM 495 N CYS A 81 -5.048 -0.388 -2.538 1.00 0.00 N ATOM 496 CA CYS A 81 -6.400 0.106 -2.147 1.00 0.00 C ATOM 497 C CYS A 81 -7.194 0.515 -3.391 1.00 0.00 C ATOM 498 O CYS A 81 -8.211 1.172 -3.302 1.00 0.00 O ATOM 499 CB CYS A 81 -6.137 1.320 -1.255 1.00 0.00 C ATOM 500 SG CYS A 81 -4.965 0.867 0.047 1.00 0.00 S ATOM 0 H CYS A 81 -4.840 -1.348 -2.262 1.00 0.00 H new ATOM 0 HA CYS A 81 -6.985 -0.657 -1.634 1.00 0.00 H new ATOM 0 HB2 CYS A 81 -5.738 2.142 -1.849 1.00 0.00 H new ATOM 0 HB3 CYS A 81 -7.070 1.670 -0.814 1.00 0.00 H new ATOM 505 N GLU A 82 -6.735 0.130 -4.550 1.00 0.00 N ATOM 506 CA GLU A 82 -7.462 0.497 -5.799 1.00 0.00 C ATOM 507 C GLU A 82 -8.765 -0.303 -5.906 1.00 0.00 C ATOM 508 O GLU A 82 -9.641 0.020 -6.682 1.00 0.00 O ATOM 509 CB GLU A 82 -6.500 0.131 -6.934 1.00 0.00 C ATOM 510 CG GLU A 82 -7.277 -0.018 -8.244 1.00 0.00 C ATOM 511 CD GLU A 82 -6.335 -0.514 -9.343 1.00 0.00 C ATOM 512 OE1 GLU A 82 -5.673 -1.514 -9.122 1.00 0.00 O ATOM 513 OE2 GLU A 82 -6.292 0.117 -10.387 1.00 0.00 O ATOM 0 H GLU A 82 -5.889 -0.423 -4.687 1.00 0.00 H new ATOM 0 HA GLU A 82 -7.740 1.551 -5.827 1.00 0.00 H new ATOM 0 HB2 GLU A 82 -5.737 0.902 -7.039 1.00 0.00 H new ATOM 0 HB3 GLU A 82 -5.983 -0.799 -6.699 1.00 0.00 H new ATOM 0 HG2 GLU A 82 -8.101 -0.719 -8.113 1.00 0.00 H new ATOM 0 HG3 GLU A 82 -7.715 0.938 -8.530 1.00 0.00 H new ATOM 520 N THR A 83 -8.897 -1.346 -5.132 1.00 0.00 N ATOM 521 CA THR A 83 -10.142 -2.164 -5.191 1.00 0.00 C ATOM 522 C THR A 83 -11.195 -1.595 -4.236 1.00 0.00 C ATOM 523 O THR A 83 -11.631 -2.254 -3.314 1.00 0.00 O ATOM 524 CB THR A 83 -9.717 -3.564 -4.748 1.00 0.00 C ATOM 525 OG1 THR A 83 -8.907 -4.153 -5.757 1.00 0.00 O ATOM 526 CG2 THR A 83 -10.957 -4.429 -4.516 1.00 0.00 C ATOM 0 H THR A 83 -8.198 -1.667 -4.462 1.00 0.00 H new ATOM 0 HA THR A 83 -10.586 -2.169 -6.186 1.00 0.00 H new ATOM 0 HB THR A 83 -9.149 -3.494 -3.820 1.00 0.00 H new ATOM 0 HG1 THR A 83 -8.632 -5.050 -5.474 1.00 0.00 H new ATOM 0 HG21 THR A 83 -10.651 -5.426 -4.200 1.00 0.00 H new ATOM 0 HG22 THR A 83 -11.576 -3.977 -3.741 1.00 0.00 H new ATOM 0 HG23 THR A 83 -11.529 -4.501 -5.441 1.00 0.00 H new ATOM 534 N HIS A 84 -11.606 -0.374 -4.450 1.00 0.00 N ATOM 535 CA HIS A 84 -12.630 0.236 -3.554 1.00 0.00 C ATOM 536 C HIS A 84 -13.842 -0.691 -3.429 1.00 0.00 C ATOM 537 O HIS A 84 -14.530 -0.961 -4.393 1.00 0.00 O ATOM 538 CB HIS A 84 -13.023 1.546 -4.236 1.00 0.00 C ATOM 539 CG HIS A 84 -14.260 2.097 -3.585 1.00 0.00 C ATOM 540 ND1 HIS A 84 -14.769 1.961 -2.316 1.00 0.00 N flip ATOM 541 CD2 HIS A 84 -15.153 2.912 -4.264 1.00 0.00 C flip ATOM 542 CE1 HIS A 84 -15.956 2.678 -2.208 1.00 0.00 C flip ATOM 543 NE2 HIS A 84 -16.142 3.231 -3.410 1.00 0.00 N flip ATOM 0 H HIS A 84 -11.277 0.227 -5.206 1.00 0.00 H new ATOM 0 HA HIS A 84 -12.252 0.400 -2.545 1.00 0.00 H new ATOM 0 HB2 HIS A 84 -12.208 2.266 -4.161 1.00 0.00 H new ATOM 0 HB3 HIS A 84 -13.202 1.376 -5.298 1.00 0.00 H new ATOM 0 HD2 HIS A 84 -15.070 3.232 -5.292 1.00 0.00 H new ATOM 0 HE1 HIS A 84 -16.591 2.768 -1.339 1.00 0.00 H new ATOM 0 HE2 HIS A 84 -16.937 3.823 -3.651 1.00 0.00 H new ATOM 551 N LYS A 85 -14.110 -1.178 -2.248 1.00 0.00 N ATOM 552 CA LYS A 85 -15.278 -2.086 -2.064 1.00 0.00 C ATOM 553 C LYS A 85 -16.569 -1.381 -2.495 1.00 0.00 C ATOM 554 O LYS A 85 -16.490 -0.224 -2.872 1.00 0.00 O ATOM 555 CB LYS A 85 -15.309 -2.393 -0.567 1.00 0.00 C ATOM 556 CG LYS A 85 -14.049 -3.169 -0.180 1.00 0.00 C ATOM 557 CD LYS A 85 -14.036 -3.400 1.333 1.00 0.00 C ATOM 558 CE LYS A 85 -13.081 -4.549 1.667 1.00 0.00 C ATOM 559 NZ LYS A 85 -13.637 -5.164 2.905 1.00 0.00 N ATOM 560 OXT LYS A 85 -17.611 -2.012 -2.438 1.00 0.00 O ATOM 0 H LYS A 85 -13.571 -0.987 -1.403 1.00 0.00 H new ATOM 0 HA LYS A 85 -15.195 -2.992 -2.664 1.00 0.00 H new ATOM 0 HB2 LYS A 85 -15.368 -1.466 0.004 1.00 0.00 H new ATOM 0 HB3 LYS A 85 -16.197 -2.975 -0.323 1.00 0.00 H new ATOM 0 HG2 LYS A 85 -14.022 -4.124 -0.705 1.00 0.00 H new ATOM 0 HG3 LYS A 85 -13.160 -2.614 -0.482 1.00 0.00 H new ATOM 0 HD2 LYS A 85 -13.723 -2.492 1.847 1.00 0.00 H new ATOM 0 HD3 LYS A 85 -15.041 -3.635 1.684 1.00 0.00 H new ATOM 0 HE2 LYS A 85 -13.034 -5.273 0.853 1.00 0.00 H new ATOM 0 HE3 LYS A 85 -12.066 -4.185 1.828 1.00 0.00 H new ATOM 0 HZ1 LYS A 85 -12.933 -5.807 3.320 1.00 0.00 H new ATOM 0 HZ2 LYS A 85 -13.869 -4.417 3.590 1.00 0.00 H new ATOM 0 HZ3 LYS A 85 -14.498 -5.698 2.671 1.00 0.00 H new TER 574 LYS A 85