USER MOD reduce.3.24.130724 H: found=0, std=0, add=461, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 461 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 HIS : no HD1:sc=-0.00713 X(o=-0.0071,f=-0.00077) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 156:sc= 0.803 USER MOD Single : A 12 TYR OH : rot 180:sc=-0.00143 USER MOD Single : A 13 GLN : amide:sc= -1.61 K(o=-1.6,f=-3.6!) USER MOD Single : A 16 GLN : amide:sc= -5.23 K(o=-5.2,f=-7.1!) USER MOD Single : A 30 SER OG : rot 180:sc= -0.345 USER MOD Single : A 35 ASN :FLIP amide:sc= 0.336 F(o=-0.27,f=0.34) USER MOD Single : A 37 HIS : no HD1:sc= -5.45! C(o=-5.4!,f=-7.8!) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 TYR OH : rot 154:sc= -1.83 USER MOD Single : A 54 SER OG : rot 180:sc= 0.0431 USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 GLN :FLIP amide:sc= -2.48 F(o=-6.4!,f=-2.5) USER MOD Single : A 60 THR OG1 : rot -75:sc= -9.99! USER MOD Single : A 61 THR OG1 : rot 180:sc= 0.0182 USER MOD Single : A 65 TYR OH : rot 16:sc= -1.88 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -16.246 -11.341 -11.594 1.00 0.00 N ATOM 2 CA GLY A 1 -16.931 -10.971 -10.325 1.00 0.00 C ATOM 3 C GLY A 1 -16.060 -11.205 -9.107 1.00 0.00 C ATOM 4 O GLY A 1 -14.859 -10.937 -9.133 1.00 0.00 O ATOM 0 H1 GLY A 1 -16.883 -11.163 -12.397 1.00 0.00 H new ATOM 0 H2 GLY A 1 -15.384 -10.770 -11.702 1.00 0.00 H new ATOM 0 H3 GLY A 1 -15.993 -12.349 -11.570 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -17.220 -9.921 -10.365 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -17.849 -11.551 -10.229 1.00 0.00 H new ATOM 10 N SER A 2 -16.667 -11.705 -8.035 1.00 0.00 N ATOM 11 CA SER A 2 -15.939 -11.975 -6.801 1.00 0.00 C ATOM 12 C SER A 2 -15.332 -10.695 -6.235 1.00 0.00 C ATOM 13 O SER A 2 -14.166 -10.387 -6.482 1.00 0.00 O ATOM 14 CB SER A 2 -14.839 -13.009 -7.048 1.00 0.00 C ATOM 15 OG SER A 2 -14.326 -13.510 -5.825 1.00 0.00 O ATOM 0 H SER A 2 -17.661 -11.931 -7.996 1.00 0.00 H new ATOM 0 HA SER A 2 -16.645 -12.373 -6.073 1.00 0.00 H new ATOM 0 HB2 SER A 2 -15.236 -13.831 -7.644 1.00 0.00 H new ATOM 0 HB3 SER A 2 -14.033 -12.556 -7.626 1.00 0.00 H new ATOM 0 HG SER A 2 -13.626 -14.170 -6.010 1.00 0.00 H new ATOM 21 N HIS A 3 -16.131 -9.953 -5.475 1.00 0.00 N ATOM 22 CA HIS A 3 -15.673 -8.705 -4.875 1.00 0.00 C ATOM 23 C HIS A 3 -14.927 -8.972 -3.570 1.00 0.00 C ATOM 24 O HIS A 3 -15.499 -9.490 -2.611 1.00 0.00 O ATOM 25 CB HIS A 3 -16.860 -7.772 -4.621 1.00 0.00 C ATOM 26 CG HIS A 3 -16.852 -6.547 -5.482 1.00 0.00 C ATOM 27 ND1 HIS A 3 -17.909 -6.191 -6.293 1.00 0.00 N ATOM 28 CD2 HIS A 3 -15.908 -5.592 -5.656 1.00 0.00 C ATOM 29 CE1 HIS A 3 -17.615 -5.070 -6.929 1.00 0.00 C ATOM 30 NE2 HIS A 3 -16.408 -4.687 -6.560 1.00 0.00 N ATOM 0 H HIS A 3 -17.098 -10.194 -5.260 1.00 0.00 H new ATOM 0 HA HIS A 3 -14.986 -8.224 -5.571 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -17.786 -8.321 -4.792 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -16.857 -7.470 -3.574 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -14.942 -5.550 -5.174 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -18.254 -4.555 -7.631 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -15.924 -3.853 -6.892 1.00 0.00 H new ATOM 39 N THR A 4 -13.647 -8.616 -3.543 1.00 0.00 N ATOM 40 CA THR A 4 -12.822 -8.817 -2.357 1.00 0.00 C ATOM 41 C THR A 4 -12.569 -7.492 -1.637 1.00 0.00 C ATOM 42 O THR A 4 -11.738 -6.694 -2.069 1.00 0.00 O ATOM 43 CB THR A 4 -11.489 -9.460 -2.743 1.00 0.00 C ATOM 44 OG1 THR A 4 -11.609 -10.167 -3.964 1.00 0.00 O ATOM 45 CG2 THR A 4 -10.969 -10.427 -1.701 1.00 0.00 C ATOM 0 H THR A 4 -13.158 -8.187 -4.329 1.00 0.00 H new ATOM 0 HA THR A 4 -13.359 -9.482 -1.680 1.00 0.00 H new ATOM 0 HB THR A 4 -10.784 -8.634 -2.833 1.00 0.00 H new ATOM 0 HG1 THR A 4 -10.746 -10.570 -4.195 1.00 0.00 H new ATOM 0 HG21 THR A 4 -10.021 -10.848 -2.036 1.00 0.00 H new ATOM 0 HG22 THR A 4 -10.819 -9.900 -0.758 1.00 0.00 H new ATOM 0 HG23 THR A 4 -11.692 -11.230 -1.557 1.00 0.00 H new ATOM 53 N PRO A 5 -13.283 -7.240 -0.524 1.00 0.00 N ATOM 54 CA PRO A 5 -13.125 -6.003 0.249 1.00 0.00 C ATOM 55 C PRO A 5 -11.669 -5.726 0.609 1.00 0.00 C ATOM 56 O PRO A 5 -11.082 -6.419 1.441 1.00 0.00 O ATOM 57 CB PRO A 5 -13.948 -6.264 1.512 1.00 0.00 C ATOM 58 CG PRO A 5 -14.965 -7.271 1.100 1.00 0.00 C ATOM 59 CD PRO A 5 -14.297 -8.134 0.066 1.00 0.00 C ATOM 0 HA PRO A 5 -13.450 -5.128 -0.313 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -13.323 -6.641 2.321 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -14.420 -5.350 1.873 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -15.293 -7.866 1.952 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -15.851 -6.786 0.690 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -13.842 -9.017 0.514 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -15.007 -8.486 -0.683 1.00 0.00 H new ATOM 67 N ASP A 6 -11.092 -4.709 -0.022 1.00 0.00 N ATOM 68 CA ASP A 6 -9.702 -4.338 0.234 1.00 0.00 C ATOM 69 C ASP A 6 -9.612 -2.914 0.772 1.00 0.00 C ATOM 70 O ASP A 6 -10.541 -2.121 0.614 1.00 0.00 O ATOM 71 CB ASP A 6 -8.876 -4.464 -1.047 1.00 0.00 C ATOM 72 CG ASP A 6 -9.481 -3.692 -2.203 1.00 0.00 C ATOM 73 OD1 ASP A 6 -9.711 -2.474 -2.049 1.00 0.00 O ATOM 74 OD2 ASP A 6 -9.727 -4.306 -3.263 1.00 0.00 O ATOM 0 H ASP A 6 -11.563 -4.126 -0.714 1.00 0.00 H new ATOM 0 HA ASP A 6 -9.301 -5.018 0.985 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -7.865 -4.102 -0.861 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -8.792 -5.516 -1.320 1.00 0.00 H new ATOM 79 N GLU A 7 -8.490 -2.593 1.407 1.00 0.00 N ATOM 80 CA GLU A 7 -8.287 -1.254 1.968 1.00 0.00 C ATOM 81 C GLU A 7 -6.830 -0.829 1.835 1.00 0.00 C ATOM 82 O GLU A 7 -5.923 -1.645 1.995 1.00 0.00 O ATOM 83 CB GLU A 7 -8.705 -1.225 3.439 1.00 0.00 C ATOM 84 CG GLU A 7 -8.212 -2.421 4.236 1.00 0.00 C ATOM 85 CD GLU A 7 -8.711 -2.413 5.668 1.00 0.00 C ATOM 86 OE1 GLU A 7 -9.871 -2.816 5.894 1.00 0.00 O ATOM 87 OE2 GLU A 7 -7.942 -2.003 6.562 1.00 0.00 O ATOM 0 H GLU A 7 -7.709 -3.234 1.548 1.00 0.00 H new ATOM 0 HA GLU A 7 -8.907 -0.553 1.408 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -8.325 -0.312 3.898 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -9.793 -1.183 3.498 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -8.538 -3.339 3.747 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -7.122 -2.429 4.235 1.00 0.00 H new ATOM 94 N SER A 8 -6.604 0.447 1.527 1.00 0.00 N ATOM 95 CA SER A 8 -5.240 0.946 1.362 1.00 0.00 C ATOM 96 C SER A 8 -4.845 1.952 2.443 1.00 0.00 C ATOM 97 O SER A 8 -5.654 2.771 2.888 1.00 0.00 O ATOM 98 CB SER A 8 -5.076 1.581 -0.020 1.00 0.00 C ATOM 99 OG SER A 8 -3.743 2.015 -0.227 1.00 0.00 O ATOM 0 H SER A 8 -7.335 1.145 1.388 1.00 0.00 H new ATOM 0 HA SER A 8 -4.575 0.088 1.460 1.00 0.00 H new ATOM 0 HB2 SER A 8 -5.351 0.860 -0.790 1.00 0.00 H new ATOM 0 HB3 SER A 8 -5.757 2.427 -0.118 1.00 0.00 H new ATOM 0 HG SER A 8 -3.555 2.049 -1.188 1.00 0.00 H new ATOM 105 N PHE A 9 -3.575 1.889 2.841 1.00 0.00 N ATOM 106 CA PHE A 9 -3.027 2.795 3.839 1.00 0.00 C ATOM 107 C PHE A 9 -1.753 3.425 3.294 1.00 0.00 C ATOM 108 O PHE A 9 -0.909 2.737 2.711 1.00 0.00 O ATOM 109 CB PHE A 9 -2.733 2.070 5.161 1.00 0.00 C ATOM 110 CG PHE A 9 -3.028 0.596 5.141 1.00 0.00 C ATOM 111 CD1 PHE A 9 -4.333 0.136 5.200 1.00 0.00 C ATOM 112 CD2 PHE A 9 -1.998 -0.328 5.068 1.00 0.00 C ATOM 113 CE1 PHE A 9 -4.606 -1.218 5.187 1.00 0.00 C ATOM 114 CE2 PHE A 9 -2.265 -1.683 5.054 1.00 0.00 C ATOM 115 CZ PHE A 9 -3.571 -2.129 5.114 1.00 0.00 C ATOM 0 H PHE A 9 -2.903 1.211 2.481 1.00 0.00 H new ATOM 0 HA PHE A 9 -3.767 3.568 4.047 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.683 2.214 5.414 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -3.319 2.535 5.954 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -5.147 0.844 5.257 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -0.975 0.015 5.022 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -5.628 -1.564 5.234 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -1.453 -2.393 4.996 1.00 0.00 H new ATOM 0 HZ PHE A 9 -3.782 -3.188 5.104 1.00 0.00 H new ATOM 125 N LEU A 10 -1.623 4.733 3.469 1.00 0.00 N ATOM 126 CA LEU A 10 -0.449 5.446 2.982 1.00 0.00 C ATOM 127 C LEU A 10 0.573 5.620 4.097 1.00 0.00 C ATOM 128 O LEU A 10 0.297 6.250 5.118 1.00 0.00 O ATOM 129 CB LEU A 10 -0.847 6.807 2.409 1.00 0.00 C ATOM 130 CG LEU A 10 -0.259 7.119 1.032 1.00 0.00 C ATOM 131 CD1 LEU A 10 -1.200 8.012 0.235 1.00 0.00 C ATOM 132 CD2 LEU A 10 1.109 7.771 1.174 1.00 0.00 C ATOM 0 H LEU A 10 -2.311 5.319 3.941 1.00 0.00 H new ATOM 0 HA LEU A 10 0.004 4.854 2.187 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.934 6.854 2.344 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.535 7.585 3.106 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.139 6.182 0.489 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -0.763 8.222 -0.741 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.157 7.507 0.103 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.355 8.948 0.772 1.00 0.00 H new ATOM 0 HD21 LEU A 10 1.514 7.987 0.185 1.00 0.00 H new ATOM 0 HD22 LEU A 10 1.013 8.699 1.737 1.00 0.00 H new ATOM 0 HD23 LEU A 10 1.781 7.095 1.702 1.00 0.00 H new ATOM 144 N CYS A 11 1.756 5.056 3.889 1.00 0.00 N ATOM 145 CA CYS A 11 2.828 5.146 4.875 1.00 0.00 C ATOM 146 C CYS A 11 3.833 6.216 4.468 1.00 0.00 C ATOM 147 O CYS A 11 4.313 6.231 3.335 1.00 0.00 O ATOM 148 CB CYS A 11 3.524 3.793 5.033 1.00 0.00 C ATOM 149 SG CYS A 11 2.433 2.468 5.648 1.00 0.00 S ATOM 0 H CYS A 11 1.998 4.532 3.048 1.00 0.00 H new ATOM 0 HA CYS A 11 2.393 5.425 5.835 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.936 3.493 4.070 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.364 3.906 5.718 1.00 0.00 H new ATOM 154 N TYR A 12 4.135 7.119 5.393 1.00 0.00 N ATOM 155 CA TYR A 12 5.071 8.204 5.118 1.00 0.00 C ATOM 156 C TYR A 12 6.338 8.071 5.954 1.00 0.00 C ATOM 157 O TYR A 12 6.283 7.771 7.149 1.00 0.00 O ATOM 158 CB TYR A 12 4.414 9.560 5.395 1.00 0.00 C ATOM 159 CG TYR A 12 2.922 9.581 5.143 1.00 0.00 C ATOM 160 CD1 TYR A 12 2.042 8.966 6.025 1.00 0.00 C ATOM 161 CD2 TYR A 12 2.395 10.214 4.025 1.00 0.00 C ATOM 162 CE1 TYR A 12 0.679 8.981 5.800 1.00 0.00 C ATOM 163 CE2 TYR A 12 1.032 10.234 3.793 1.00 0.00 C ATOM 164 CZ TYR A 12 0.179 9.617 4.682 1.00 0.00 C ATOM 165 OH TYR A 12 -1.178 9.634 4.454 1.00 0.00 O ATOM 0 H TYR A 12 3.748 7.123 6.337 1.00 0.00 H new ATOM 0 HA TYR A 12 5.345 8.142 4.065 1.00 0.00 H new ATOM 0 HB2 TYR A 12 4.601 9.838 6.432 1.00 0.00 H new ATOM 0 HB3 TYR A 12 4.889 10.317 4.771 1.00 0.00 H new ATOM 0 HD1 TYR A 12 2.430 8.468 6.901 1.00 0.00 H new ATOM 0 HD2 TYR A 12 3.060 10.698 3.326 1.00 0.00 H new ATOM 0 HE1 TYR A 12 0.009 8.498 6.495 1.00 0.00 H new ATOM 0 HE2 TYR A 12 0.638 10.731 2.919 1.00 0.00 H new ATOM 0 HH TYR A 12 -1.364 10.123 3.625 1.00 0.00 H new ATOM 175 N GLN A 13 7.475 8.317 5.313 1.00 0.00 N ATOM 176 CA GLN A 13 8.769 8.252 5.979 1.00 0.00 C ATOM 177 C GLN A 13 9.634 9.414 5.513 1.00 0.00 C ATOM 178 O GLN A 13 9.547 9.833 4.358 1.00 0.00 O ATOM 179 CB GLN A 13 9.480 6.921 5.693 1.00 0.00 C ATOM 180 CG GLN A 13 9.147 6.306 4.343 1.00 0.00 C ATOM 181 CD GLN A 13 9.062 4.793 4.398 1.00 0.00 C ATOM 182 OE1 GLN A 13 10.068 4.098 4.258 1.00 0.00 O ATOM 183 NE2 GLN A 13 7.856 4.275 4.604 1.00 0.00 N ATOM 0 H GLN A 13 7.526 8.565 4.325 1.00 0.00 H new ATOM 0 HA GLN A 13 8.607 8.318 7.055 1.00 0.00 H new ATOM 0 HB2 GLN A 13 10.557 7.079 5.750 1.00 0.00 H new ATOM 0 HB3 GLN A 13 9.220 6.209 6.476 1.00 0.00 H new ATOM 0 HG2 GLN A 13 8.197 6.707 3.989 1.00 0.00 H new ATOM 0 HG3 GLN A 13 9.906 6.598 3.617 1.00 0.00 H new ATOM 0 HE21 GLN A 13 7.049 4.889 4.715 1.00 0.00 H new ATOM 0 HE22 GLN A 13 7.737 3.263 4.652 1.00 0.00 H new ATOM 192 N PRO A 14 10.481 9.957 6.402 1.00 0.00 N ATOM 193 CA PRO A 14 11.360 11.088 6.073 1.00 0.00 C ATOM 194 C PRO A 14 12.207 10.863 4.818 1.00 0.00 C ATOM 195 O PRO A 14 12.984 11.737 4.432 1.00 0.00 O ATOM 196 CB PRO A 14 12.262 11.206 7.303 1.00 0.00 C ATOM 197 CG PRO A 14 11.465 10.619 8.416 1.00 0.00 C ATOM 198 CD PRO A 14 10.646 9.519 7.801 1.00 0.00 C ATOM 0 HA PRO A 14 10.779 11.983 5.851 1.00 0.00 H new ATOM 0 HB2 PRO A 14 13.199 10.667 7.160 1.00 0.00 H new ATOM 0 HB3 PRO A 14 12.520 12.245 7.506 1.00 0.00 H new ATOM 0 HG2 PRO A 14 12.116 10.230 9.199 1.00 0.00 H new ATOM 0 HG3 PRO A 14 10.825 11.371 8.877 1.00 0.00 H new ATOM 0 HD2 PRO A 14 11.154 8.557 7.864 1.00 0.00 H new ATOM 0 HD3 PRO A 14 9.685 9.405 8.302 1.00 0.00 H new ATOM 206 N ASP A 15 12.073 9.698 4.186 1.00 0.00 N ATOM 207 CA ASP A 15 12.854 9.400 2.989 1.00 0.00 C ATOM 208 C ASP A 15 11.969 9.074 1.783 1.00 0.00 C ATOM 209 O ASP A 15 12.357 9.333 0.645 1.00 0.00 O ATOM 210 CB ASP A 15 13.802 8.231 3.263 1.00 0.00 C ATOM 211 CG ASP A 15 15.174 8.442 2.653 1.00 0.00 C ATOM 212 OD1 ASP A 15 15.561 9.612 2.450 1.00 0.00 O ATOM 213 OD2 ASP A 15 15.862 7.436 2.378 1.00 0.00 O ATOM 0 H ASP A 15 11.439 8.954 4.479 1.00 0.00 H new ATOM 0 HA ASP A 15 13.425 10.295 2.744 1.00 0.00 H new ATOM 0 HB2 ASP A 15 13.904 8.094 4.340 1.00 0.00 H new ATOM 0 HB3 ASP A 15 13.368 7.314 2.865 1.00 0.00 H new ATOM 218 N GLN A 16 10.793 8.491 2.025 1.00 0.00 N ATOM 219 CA GLN A 16 9.892 8.119 0.924 1.00 0.00 C ATOM 220 C GLN A 16 8.450 7.964 1.400 1.00 0.00 C ATOM 221 O GLN A 16 8.132 8.216 2.561 1.00 0.00 O ATOM 222 CB GLN A 16 10.357 6.794 0.309 1.00 0.00 C ATOM 223 CG GLN A 16 11.646 6.899 -0.490 1.00 0.00 C ATOM 224 CD GLN A 16 12.863 6.467 0.304 1.00 0.00 C ATOM 225 OE1 GLN A 16 13.726 7.280 0.633 1.00 0.00 O ATOM 226 NE2 GLN A 16 12.939 5.178 0.616 1.00 0.00 N ATOM 0 H GLN A 16 10.443 8.268 2.957 1.00 0.00 H new ATOM 0 HA GLN A 16 9.924 8.919 0.184 1.00 0.00 H new ATOM 0 HB2 GLN A 16 10.495 6.064 1.107 1.00 0.00 H new ATOM 0 HB3 GLN A 16 9.570 6.411 -0.340 1.00 0.00 H new ATOM 0 HG2 GLN A 16 11.565 6.284 -1.386 1.00 0.00 H new ATOM 0 HG3 GLN A 16 11.780 7.929 -0.822 1.00 0.00 H new ATOM 0 HE21 GLN A 16 12.201 4.538 0.323 1.00 0.00 H new ATOM 0 HE22 GLN A 16 13.736 4.828 1.149 1.00 0.00 H new ATOM 235 N VAL A 17 7.588 7.530 0.483 1.00 0.00 N ATOM 236 CA VAL A 17 6.175 7.308 0.781 1.00 0.00 C ATOM 237 C VAL A 17 5.682 6.055 0.060 1.00 0.00 C ATOM 238 O VAL A 17 5.861 5.915 -1.152 1.00 0.00 O ATOM 239 CB VAL A 17 5.306 8.511 0.367 1.00 0.00 C ATOM 240 CG1 VAL A 17 5.516 9.675 1.322 1.00 0.00 C ATOM 241 CG2 VAL A 17 5.610 8.926 -1.064 1.00 0.00 C ATOM 0 H VAL A 17 7.847 7.323 -0.482 1.00 0.00 H new ATOM 0 HA VAL A 17 6.083 7.180 1.860 1.00 0.00 H new ATOM 0 HB VAL A 17 4.259 8.212 0.418 1.00 0.00 H new ATOM 0 HG11 VAL A 17 4.894 10.515 1.014 1.00 0.00 H new ATOM 0 HG12 VAL A 17 5.241 9.371 2.332 1.00 0.00 H new ATOM 0 HG13 VAL A 17 6.564 9.974 1.306 1.00 0.00 H new ATOM 0 HG21 VAL A 17 4.986 9.777 -1.336 1.00 0.00 H new ATOM 0 HG22 VAL A 17 6.660 9.205 -1.146 1.00 0.00 H new ATOM 0 HG23 VAL A 17 5.402 8.094 -1.736 1.00 0.00 H new ATOM 251 N CYS A 18 5.084 5.135 0.811 1.00 0.00 N ATOM 252 CA CYS A 18 4.590 3.882 0.239 1.00 0.00 C ATOM 253 C CYS A 18 3.079 3.748 0.399 1.00 0.00 C ATOM 254 O CYS A 18 2.524 4.100 1.439 1.00 0.00 O ATOM 255 CB CYS A 18 5.271 2.695 0.921 1.00 0.00 C ATOM 256 SG CYS A 18 6.996 2.425 0.410 1.00 0.00 S ATOM 0 H CYS A 18 4.929 5.231 1.815 1.00 0.00 H new ATOM 0 HA CYS A 18 4.825 3.891 -0.825 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.244 2.847 2.000 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.697 1.792 0.711 1.00 0.00 H new ATOM 261 N CYS A 19 2.418 3.213 -0.627 1.00 0.00 N ATOM 262 CA CYS A 19 0.971 3.010 -0.572 1.00 0.00 C ATOM 263 C CYS A 19 0.647 1.558 -0.833 1.00 0.00 C ATOM 264 O CYS A 19 1.154 0.972 -1.794 1.00 0.00 O ATOM 265 CB CYS A 19 0.256 3.886 -1.596 1.00 0.00 C ATOM 266 SG CYS A 19 -1.563 3.791 -1.550 1.00 0.00 S ATOM 0 H CYS A 19 2.856 2.915 -1.498 1.00 0.00 H new ATOM 0 HA CYS A 19 0.625 3.290 0.423 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.555 4.922 -1.438 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.595 3.605 -2.593 1.00 0.00 H new ATOM 271 N PHE A 20 -0.195 0.980 0.021 1.00 0.00 N ATOM 272 CA PHE A 20 -0.575 -0.430 -0.147 1.00 0.00 C ATOM 273 C PHE A 20 -2.051 -0.710 0.084 1.00 0.00 C ATOM 274 O PHE A 20 -2.642 -0.265 1.065 1.00 0.00 O ATOM 275 CB PHE A 20 0.242 -1.390 0.734 1.00 0.00 C ATOM 276 CG PHE A 20 1.512 -0.820 1.310 1.00 0.00 C ATOM 277 CD1 PHE A 20 1.511 0.338 2.071 1.00 0.00 C ATOM 278 CD2 PHE A 20 2.719 -1.468 1.088 1.00 0.00 C ATOM 279 CE1 PHE A 20 2.689 0.835 2.596 1.00 0.00 C ATOM 280 CE2 PHE A 20 3.897 -0.972 1.609 1.00 0.00 C ATOM 281 CZ PHE A 20 3.882 0.181 2.365 1.00 0.00 C ATOM 0 H PHE A 20 -0.621 1.449 0.820 1.00 0.00 H new ATOM 0 HA PHE A 20 -0.348 -0.619 -1.196 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -0.390 -1.727 1.556 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.495 -2.271 0.144 1.00 0.00 H new ATOM 0 HD1 PHE A 20 0.582 0.857 2.255 1.00 0.00 H new ATOM 0 HD2 PHE A 20 2.737 -2.373 0.499 1.00 0.00 H new ATOM 0 HE1 PHE A 20 2.676 1.738 3.189 1.00 0.00 H new ATOM 0 HE2 PHE A 20 4.829 -1.486 1.425 1.00 0.00 H new ATOM 0 HZ PHE A 20 4.802 0.571 2.775 1.00 0.00 H new ATOM 291 N ILE A 21 -2.606 -1.525 -0.816 1.00 0.00 N ATOM 292 CA ILE A 21 -3.990 -1.977 -0.732 1.00 0.00 C ATOM 293 C ILE A 21 -3.968 -3.410 -0.232 1.00 0.00 C ATOM 294 O ILE A 21 -3.594 -4.321 -0.974 1.00 0.00 O ATOM 295 CB ILE A 21 -4.695 -1.925 -2.102 1.00 0.00 C ATOM 296 CG1 ILE A 21 -4.452 -0.572 -2.778 1.00 0.00 C ATOM 297 CG2 ILE A 21 -6.186 -2.185 -1.941 1.00 0.00 C ATOM 298 CD1 ILE A 21 -3.894 -0.689 -4.179 1.00 0.00 C ATOM 0 H ILE A 21 -2.103 -1.889 -1.625 1.00 0.00 H new ATOM 0 HA ILE A 21 -4.543 -1.322 -0.059 1.00 0.00 H new ATOM 0 HB ILE A 21 -4.277 -2.705 -2.738 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -5.391 -0.019 -2.814 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -3.762 0.011 -2.168 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -6.670 -2.145 -2.917 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -6.338 -3.170 -1.501 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -6.619 -1.426 -1.290 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -3.747 0.307 -4.596 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -2.939 -1.214 -4.148 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -4.593 -1.245 -4.804 1.00 0.00 H new ATOM 310 N CYS A 22 -4.301 -3.614 1.039 1.00 0.00 N ATOM 311 CA CYS A 22 -4.236 -4.956 1.597 1.00 0.00 C ATOM 312 C CYS A 22 -5.585 -5.684 1.550 1.00 0.00 C ATOM 313 O CYS A 22 -6.556 -5.175 0.983 1.00 0.00 O ATOM 314 CB CYS A 22 -3.675 -4.918 3.011 1.00 0.00 C ATOM 315 SG CYS A 22 -2.042 -4.123 3.044 1.00 0.00 S ATOM 0 H CYS A 22 -4.610 -2.888 1.685 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.558 -5.533 0.968 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.360 -4.376 3.663 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.597 -5.932 3.402 1.00 0.00 H new ATOM 320 N ARG A 23 -5.634 -6.878 2.154 1.00 0.00 N ATOM 321 CA ARG A 23 -6.836 -7.694 2.192 1.00 0.00 C ATOM 322 C ARG A 23 -6.802 -8.529 3.479 1.00 0.00 C ATOM 323 O ARG A 23 -6.744 -9.766 3.417 1.00 0.00 O ATOM 324 CB ARG A 23 -6.882 -8.620 0.971 1.00 0.00 C ATOM 325 CG ARG A 23 -8.285 -8.849 0.433 1.00 0.00 C ATOM 326 CD ARG A 23 -9.129 -9.663 1.400 1.00 0.00 C ATOM 327 NE ARG A 23 -9.155 -11.081 1.041 1.00 0.00 N ATOM 328 CZ ARG A 23 -8.932 -12.077 1.899 1.00 0.00 C ATOM 329 NH1 ARG A 23 -8.662 -11.826 3.174 1.00 0.00 N ATOM 330 NH2 ARG A 23 -8.981 -13.333 1.477 1.00 0.00 N ATOM 0 H ARG A 23 -4.835 -7.299 2.629 1.00 0.00 H new ATOM 0 HA ARG A 23 -7.722 -7.059 2.175 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -6.264 -8.196 0.180 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -6.443 -9.581 1.238 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -8.766 -7.888 0.249 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -8.228 -9.366 -0.525 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -8.734 -9.551 2.410 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -10.147 -9.273 1.411 1.00 0.00 H new ATOM 0 HE ARG A 23 -9.357 -11.324 0.071 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -8.623 -10.863 3.507 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -8.493 -12.596 3.821 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -9.189 -13.535 0.499 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.811 -14.098 2.130 1.00 0.00 H new ATOM 344 N GLY A 24 -6.772 -7.858 4.649 1.00 0.00 N ATOM 345 CA GLY A 24 -6.700 -8.568 5.902 1.00 0.00 C ATOM 346 C GLY A 24 -5.296 -8.582 6.466 1.00 0.00 C ATOM 347 O GLY A 24 -4.935 -9.496 7.207 1.00 0.00 O ATOM 0 H GLY A 24 -6.797 -6.842 4.732 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -7.375 -8.104 6.621 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -7.043 -9.593 5.758 1.00 0.00 H new ATOM 351 N ALA A 25 -4.488 -7.578 6.112 1.00 0.00 N ATOM 352 CA ALA A 25 -3.114 -7.531 6.606 1.00 0.00 C ATOM 353 C ALA A 25 -2.591 -6.092 6.718 1.00 0.00 C ATOM 354 O ALA A 25 -3.375 -5.144 6.754 1.00 0.00 O ATOM 355 CB ALA A 25 -2.223 -8.356 5.695 1.00 0.00 C ATOM 0 H ALA A 25 -4.755 -6.806 5.501 1.00 0.00 H new ATOM 0 HA ALA A 25 -3.099 -7.951 7.612 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -1.197 -8.322 6.062 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -2.571 -9.389 5.684 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -2.260 -7.950 4.684 1.00 0.00 H new ATOM 361 N ALA A 26 -1.259 -5.934 6.781 1.00 0.00 N ATOM 362 CA ALA A 26 -0.649 -4.604 6.899 1.00 0.00 C ATOM 363 C ALA A 26 0.878 -4.708 6.902 1.00 0.00 C ATOM 364 O ALA A 26 1.463 -5.271 7.827 1.00 0.00 O ATOM 365 CB ALA A 26 -1.128 -3.924 8.173 1.00 0.00 C ATOM 0 H ALA A 26 -0.591 -6.704 6.752 1.00 0.00 H new ATOM 0 HA ALA A 26 -0.952 -4.007 6.039 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -0.671 -2.938 8.253 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -2.213 -3.820 8.144 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -0.844 -4.527 9.036 1.00 0.00 H new ATOM 371 N PRO A 27 1.549 -4.168 5.867 1.00 0.00 N ATOM 372 CA PRO A 27 3.012 -4.212 5.768 1.00 0.00 C ATOM 373 C PRO A 27 3.695 -3.745 7.047 1.00 0.00 C ATOM 374 O PRO A 27 3.228 -2.817 7.707 1.00 0.00 O ATOM 375 CB PRO A 27 3.320 -3.248 4.621 1.00 0.00 C ATOM 376 CG PRO A 27 2.093 -3.252 3.780 1.00 0.00 C ATOM 377 CD PRO A 27 0.939 -3.476 4.718 1.00 0.00 C ATOM 0 HA PRO A 27 3.376 -5.226 5.603 1.00 0.00 H new ATOM 0 HB2 PRO A 27 3.541 -2.248 4.994 1.00 0.00 H new ATOM 0 HB3 PRO A 27 4.190 -3.575 4.052 1.00 0.00 H new ATOM 0 HG2 PRO A 27 1.984 -2.307 3.248 1.00 0.00 H new ATOM 0 HG3 PRO A 27 2.140 -4.039 3.027 1.00 0.00 H new ATOM 0 HD2 PRO A 27 0.478 -2.535 5.017 1.00 0.00 H new ATOM 0 HD3 PRO A 27 0.159 -4.080 4.255 1.00 0.00 H new ATOM 385 N LEU A 28 4.804 -4.390 7.389 1.00 0.00 N ATOM 386 CA LEU A 28 5.552 -4.028 8.597 1.00 0.00 C ATOM 387 C LEU A 28 6.369 -2.753 8.371 1.00 0.00 C ATOM 388 O LEU A 28 7.321 -2.751 7.590 1.00 0.00 O ATOM 389 CB LEU A 28 6.479 -5.174 9.009 1.00 0.00 C ATOM 390 CG LEU A 28 7.305 -5.782 7.870 1.00 0.00 C ATOM 391 CD1 LEU A 28 8.792 -5.688 8.176 1.00 0.00 C ATOM 392 CD2 LEU A 28 6.901 -7.230 7.630 1.00 0.00 C ATOM 0 H LEU A 28 5.206 -5.160 6.855 1.00 0.00 H new ATOM 0 HA LEU A 28 4.835 -3.842 9.397 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.161 -4.811 9.778 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.878 -5.962 9.462 1.00 0.00 H new ATOM 0 HG LEU A 28 7.105 -5.213 6.962 1.00 0.00 H new ATOM 0 HD11 LEU A 28 9.361 -6.125 7.355 1.00 0.00 H new ATOM 0 HD12 LEU A 28 9.073 -4.642 8.296 1.00 0.00 H new ATOM 0 HD13 LEU A 28 9.009 -6.230 9.097 1.00 0.00 H new ATOM 0 HD21 LEU A 28 7.498 -7.645 6.818 1.00 0.00 H new ATOM 0 HD22 LEU A 28 7.070 -7.810 8.537 1.00 0.00 H new ATOM 0 HD23 LEU A 28 5.845 -7.274 7.363 1.00 0.00 H new ATOM 404 N PRO A 29 6.009 -1.645 9.052 1.00 0.00 N ATOM 405 CA PRO A 29 6.719 -0.365 8.915 1.00 0.00 C ATOM 406 C PRO A 29 8.191 -0.481 9.296 1.00 0.00 C ATOM 407 O PRO A 29 8.637 -1.527 9.767 1.00 0.00 O ATOM 408 CB PRO A 29 5.988 0.566 9.890 1.00 0.00 C ATOM 409 CG PRO A 29 4.658 -0.070 10.106 1.00 0.00 C ATOM 410 CD PRO A 29 4.889 -1.549 10.005 1.00 0.00 C ATOM 0 HA PRO A 29 6.713 -0.008 7.885 1.00 0.00 H new ATOM 0 HB2 PRO A 29 6.535 0.664 10.827 1.00 0.00 H new ATOM 0 HB3 PRO A 29 5.883 1.569 9.475 1.00 0.00 H new ATOM 0 HG2 PRO A 29 4.251 0.196 11.082 1.00 0.00 H new ATOM 0 HG3 PRO A 29 3.939 0.265 9.359 1.00 0.00 H new ATOM 0 HD2 PRO A 29 5.143 -1.985 10.971 1.00 0.00 H new ATOM 0 HD3 PRO A 29 4.004 -2.072 9.642 1.00 0.00 H new ATOM 418 N SER A 30 8.947 0.595 9.085 1.00 0.00 N ATOM 419 CA SER A 30 10.374 0.589 9.407 1.00 0.00 C ATOM 420 C SER A 30 10.904 2.012 9.665 1.00 0.00 C ATOM 421 O SER A 30 11.542 2.249 10.691 1.00 0.00 O ATOM 422 CB SER A 30 11.162 -0.049 8.262 1.00 0.00 C ATOM 423 OG SER A 30 10.633 -1.319 7.923 1.00 0.00 O ATOM 0 H SER A 30 8.601 1.473 8.697 1.00 0.00 H new ATOM 0 HA SER A 30 10.506 0.007 10.319 1.00 0.00 H new ATOM 0 HB2 SER A 30 11.135 0.604 7.390 1.00 0.00 H new ATOM 0 HB3 SER A 30 12.208 -0.153 8.550 1.00 0.00 H new ATOM 0 HG SER A 30 11.154 -1.705 7.188 1.00 0.00 H new ATOM 429 N GLU A 31 10.667 2.963 8.733 1.00 0.00 N ATOM 430 CA GLU A 31 11.170 4.325 8.915 1.00 0.00 C ATOM 431 C GLU A 31 10.052 5.367 8.837 1.00 0.00 C ATOM 432 O GLU A 31 10.278 6.485 8.374 1.00 0.00 O ATOM 433 CB GLU A 31 12.226 4.631 7.851 1.00 0.00 C ATOM 434 CG GLU A 31 11.740 4.395 6.430 1.00 0.00 C ATOM 435 CD GLU A 31 12.714 3.571 5.609 1.00 0.00 C ATOM 436 OE1 GLU A 31 13.236 2.568 6.140 1.00 0.00 O ATOM 437 OE2 GLU A 31 12.953 3.928 4.437 1.00 0.00 O ATOM 0 H GLU A 31 10.143 2.810 7.871 1.00 0.00 H new ATOM 0 HA GLU A 31 11.609 4.382 9.911 1.00 0.00 H new ATOM 0 HB2 GLU A 31 12.541 5.670 7.951 1.00 0.00 H new ATOM 0 HB3 GLU A 31 13.105 4.012 8.034 1.00 0.00 H new ATOM 0 HG2 GLU A 31 10.776 3.888 6.459 1.00 0.00 H new ATOM 0 HG3 GLU A 31 11.580 5.356 5.940 1.00 0.00 H new ATOM 444 N GLY A 32 8.852 5.013 9.297 1.00 0.00 N ATOM 445 CA GLY A 32 7.745 5.968 9.260 1.00 0.00 C ATOM 446 C GLY A 32 6.447 5.382 9.776 1.00 0.00 C ATOM 447 O GLY A 32 6.434 4.290 10.345 1.00 0.00 O ATOM 0 H GLY A 32 8.625 4.099 9.689 1.00 0.00 H new ATOM 0 HA2 GLY A 32 8.006 6.843 9.856 1.00 0.00 H new ATOM 0 HA3 GLY A 32 7.601 6.311 8.236 1.00 0.00 H new ATOM 451 N GLU A 33 5.349 6.109 9.579 1.00 0.00 N ATOM 452 CA GLU A 33 4.039 5.646 10.034 1.00 0.00 C ATOM 453 C GLU A 33 3.070 5.538 8.853 1.00 0.00 C ATOM 454 O GLU A 33 3.503 5.508 7.702 1.00 0.00 O ATOM 455 CB GLU A 33 3.480 6.594 11.100 1.00 0.00 C ATOM 456 CG GLU A 33 3.080 7.957 10.558 1.00 0.00 C ATOM 457 CD GLU A 33 3.184 9.052 11.602 1.00 0.00 C ATOM 458 OE1 GLU A 33 4.297 9.270 12.125 1.00 0.00 O ATOM 459 OE2 GLU A 33 2.152 9.692 11.896 1.00 0.00 O ATOM 0 H GLU A 33 5.339 7.015 9.111 1.00 0.00 H new ATOM 0 HA GLU A 33 4.155 4.657 10.476 1.00 0.00 H new ATOM 0 HB2 GLU A 33 2.611 6.130 11.567 1.00 0.00 H new ATOM 0 HB3 GLU A 33 4.228 6.729 11.881 1.00 0.00 H new ATOM 0 HG2 GLU A 33 3.716 8.208 9.709 1.00 0.00 H new ATOM 0 HG3 GLU A 33 2.056 7.910 10.186 1.00 0.00 H new ATOM 466 N CYS A 34 1.759 5.474 9.128 1.00 0.00 N ATOM 467 CA CYS A 34 0.766 5.364 8.054 1.00 0.00 C ATOM 468 C CYS A 34 -0.588 5.911 8.492 1.00 0.00 C ATOM 469 O CYS A 34 -0.843 6.100 9.682 1.00 0.00 O ATOM 470 CB CYS A 34 0.606 3.904 7.608 1.00 0.00 C ATOM 471 SG CYS A 34 2.148 2.929 7.604 1.00 0.00 S ATOM 0 H CYS A 34 1.368 5.496 10.070 1.00 0.00 H new ATOM 0 HA CYS A 34 1.129 5.959 7.216 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.114 3.416 8.265 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.182 3.890 6.604 1.00 0.00 H new ATOM 476 N ASN A 35 -1.453 6.161 7.514 1.00 0.00 N ATOM 477 CA ASN A 35 -2.791 6.686 7.779 1.00 0.00 C ATOM 478 C ASN A 35 -3.819 6.034 6.855 1.00 0.00 C ATOM 479 O ASN A 35 -3.456 5.363 5.888 1.00 0.00 O ATOM 480 CB ASN A 35 -2.809 8.205 7.594 1.00 0.00 C ATOM 481 CG ASN A 35 -2.755 8.949 8.914 1.00 0.00 C ATOM 482 OD1 ASN A 35 -3.462 10.070 8.992 1.00 0.00 O flip ATOM 483 ND2 ASN A 35 -2.085 8.520 9.854 1.00 0.00 N flip ATOM 0 H ASN A 35 -1.251 6.008 6.526 1.00 0.00 H new ATOM 0 HA ASN A 35 -3.054 6.451 8.810 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -1.961 8.503 6.977 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -3.712 8.492 7.055 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -1.557 7.654 9.750 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -2.058 9.031 10.736 1.00 0.00 H new ATOM 490 N PRO A 36 -5.119 6.219 7.142 1.00 0.00 N ATOM 491 CA PRO A 36 -6.197 5.641 6.332 1.00 0.00 C ATOM 492 C PRO A 36 -6.335 6.314 4.969 1.00 0.00 C ATOM 493 O PRO A 36 -6.279 7.539 4.860 1.00 0.00 O ATOM 494 CB PRO A 36 -7.447 5.889 7.178 1.00 0.00 C ATOM 495 CG PRO A 36 -7.116 7.085 8.000 1.00 0.00 C ATOM 496 CD PRO A 36 -5.640 7.002 8.279 1.00 0.00 C ATOM 0 HA PRO A 36 -6.015 4.590 6.108 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -8.320 6.069 6.551 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -7.677 5.028 7.806 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -7.361 8.004 7.468 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -7.688 7.091 8.928 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -5.184 7.991 8.328 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -5.438 6.511 9.231 1.00 0.00 H new ATOM 504 N HIS A 37 -6.516 5.501 3.932 1.00 0.00 N ATOM 505 CA HIS A 37 -6.664 6.013 2.567 1.00 0.00 C ATOM 506 C HIS A 37 -7.218 4.919 1.658 1.00 0.00 C ATOM 507 O HIS A 37 -6.462 4.110 1.125 1.00 0.00 O ATOM 508 CB HIS A 37 -5.314 6.500 2.034 1.00 0.00 C ATOM 509 CG HIS A 37 -5.410 7.205 0.716 1.00 0.00 C ATOM 510 ND1 HIS A 37 -4.348 7.320 -0.155 1.00 0.00 N ATOM 511 CD2 HIS A 37 -6.451 7.836 0.123 1.00 0.00 C ATOM 512 CE1 HIS A 37 -4.730 7.992 -1.226 1.00 0.00 C ATOM 513 NE2 HIS A 37 -6.002 8.316 -1.082 1.00 0.00 N ATOM 0 H HIS A 37 -6.564 4.485 4.008 1.00 0.00 H new ATOM 0 HA HIS A 37 -7.359 6.852 2.581 1.00 0.00 H new ATOM 0 HB2 HIS A 37 -4.865 7.173 2.765 1.00 0.00 H new ATOM 0 HB3 HIS A 37 -4.643 5.647 1.932 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -7.448 7.942 0.523 1.00 0.00 H new ATOM 0 HE1 HIS A 37 -4.108 8.235 -2.075 1.00 0.00 H new ATOM 0 HE2 HIS A 37 -6.560 8.838 -1.757 1.00 0.00 H new ATOM 522 N PRO A 38 -8.553 4.877 1.477 1.00 0.00 N ATOM 523 CA PRO A 38 -9.220 3.877 0.647 1.00 0.00 C ATOM 524 C PRO A 38 -8.372 3.393 -0.530 1.00 0.00 C ATOM 525 O PRO A 38 -7.910 2.249 -0.534 1.00 0.00 O ATOM 526 CB PRO A 38 -10.456 4.633 0.171 1.00 0.00 C ATOM 527 CG PRO A 38 -10.812 5.523 1.319 1.00 0.00 C ATOM 528 CD PRO A 38 -9.531 5.805 2.076 1.00 0.00 C ATOM 0 HA PRO A 38 -9.433 2.958 1.193 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -10.246 5.210 -0.729 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -11.271 3.951 -0.070 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -11.261 6.450 0.963 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -11.545 5.042 1.967 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -9.219 6.843 1.961 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -9.650 5.625 3.144 1.00 0.00 H new ATOM 536 N THR A 39 -8.167 4.263 -1.520 1.00 0.00 N ATOM 537 CA THR A 39 -7.372 3.908 -2.697 1.00 0.00 C ATOM 538 C THR A 39 -6.522 5.101 -3.162 1.00 0.00 C ATOM 539 O THR A 39 -6.259 6.017 -2.381 1.00 0.00 O ATOM 540 CB THR A 39 -8.299 3.434 -3.821 1.00 0.00 C ATOM 541 OG1 THR A 39 -9.543 4.108 -3.761 1.00 0.00 O ATOM 542 CG2 THR A 39 -8.582 1.948 -3.772 1.00 0.00 C ATOM 0 H THR A 39 -8.538 5.213 -1.531 1.00 0.00 H new ATOM 0 HA THR A 39 -6.693 3.098 -2.432 1.00 0.00 H new ATOM 0 HB THR A 39 -7.771 3.659 -4.748 1.00 0.00 H new ATOM 0 HG1 THR A 39 -10.121 3.793 -4.487 1.00 0.00 H new ATOM 0 HG21 THR A 39 -9.244 1.676 -4.594 1.00 0.00 H new ATOM 0 HG22 THR A 39 -7.646 1.396 -3.862 1.00 0.00 H new ATOM 0 HG23 THR A 39 -9.060 1.700 -2.824 1.00 0.00 H new ATOM 550 N ALA A 40 -6.084 5.090 -4.428 1.00 0.00 N ATOM 551 CA ALA A 40 -5.257 6.183 -4.961 1.00 0.00 C ATOM 552 C ALA A 40 -4.955 5.980 -6.449 1.00 0.00 C ATOM 553 O ALA A 40 -5.215 4.912 -7.003 1.00 0.00 O ATOM 554 CB ALA A 40 -3.960 6.283 -4.171 1.00 0.00 C ATOM 0 H ALA A 40 -6.285 4.346 -5.096 1.00 0.00 H new ATOM 0 HA ALA A 40 -5.816 7.113 -4.858 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -3.352 7.095 -4.571 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -4.186 6.481 -3.123 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -3.411 5.345 -4.252 1.00 0.00 H new ATOM 560 N PRO A 41 -4.400 7.012 -7.115 1.00 0.00 N ATOM 561 CA PRO A 41 -4.063 6.954 -8.541 1.00 0.00 C ATOM 562 C PRO A 41 -2.703 6.305 -8.804 1.00 0.00 C ATOM 563 O PRO A 41 -2.524 5.597 -9.793 1.00 0.00 O ATOM 564 CB PRO A 41 -4.034 8.427 -8.933 1.00 0.00 C ATOM 565 CG PRO A 41 -3.561 9.129 -7.705 1.00 0.00 C ATOM 566 CD PRO A 41 -4.064 8.325 -6.530 1.00 0.00 C ATOM 0 HA PRO A 41 -4.770 6.348 -9.107 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -3.362 8.601 -9.774 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -5.021 8.777 -9.236 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -2.473 9.196 -7.692 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -3.944 10.149 -7.669 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -3.304 8.234 -5.754 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -4.935 8.792 -6.070 1.00 0.00 H new ATOM 574 N TRP A 42 -1.759 6.540 -7.898 1.00 0.00 N ATOM 575 CA TRP A 42 -0.416 5.972 -8.007 1.00 0.00 C ATOM 576 C TRP A 42 -0.404 4.591 -7.334 1.00 0.00 C ATOM 577 O TRP A 42 0.139 3.632 -7.896 1.00 0.00 O ATOM 578 CB TRP A 42 0.628 6.900 -7.370 1.00 0.00 C ATOM 579 CG TRP A 42 0.414 7.186 -5.915 1.00 0.00 C ATOM 580 CD1 TRP A 42 -0.563 7.963 -5.362 1.00 0.00 C ATOM 581 CD2 TRP A 42 1.219 6.720 -4.828 1.00 0.00 C ATOM 582 NE1 TRP A 42 -0.420 8.000 -3.996 1.00 0.00 N ATOM 583 CE2 TRP A 42 0.668 7.244 -3.644 1.00 0.00 C ATOM 584 CE3 TRP A 42 2.351 5.905 -4.741 1.00 0.00 C ATOM 585 CZ2 TRP A 42 1.212 6.982 -2.390 1.00 0.00 C ATOM 586 CZ3 TRP A 42 2.890 5.644 -3.495 1.00 0.00 C ATOM 587 CH2 TRP A 42 2.321 6.181 -2.335 1.00 0.00 C ATOM 0 H TRP A 42 -1.899 7.124 -7.074 1.00 0.00 H new ATOM 0 HA TRP A 42 -0.154 5.865 -9.060 1.00 0.00 H new ATOM 0 HB2 TRP A 42 1.614 6.454 -7.496 1.00 0.00 H new ATOM 0 HB3 TRP A 42 0.633 7.845 -7.914 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -1.336 8.474 -5.917 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -1.025 8.507 -3.350 1.00 0.00 H new ATOM 0 HE3 TRP A 42 2.797 5.487 -5.631 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 0.775 7.395 -1.493 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 3.765 5.015 -3.416 1.00 0.00 H new ATOM 0 HH2 TRP A 42 2.766 5.959 -1.376 1.00 0.00 H new ATOM 598 N CYS A 43 -1.057 4.469 -6.144 1.00 0.00 N ATOM 599 CA CYS A 43 -1.152 3.169 -5.458 1.00 0.00 C ATOM 600 C CYS A 43 -1.465 2.088 -6.503 1.00 0.00 C ATOM 601 O CYS A 43 -0.701 1.137 -6.690 1.00 0.00 O ATOM 602 CB CYS A 43 -2.307 3.220 -4.456 1.00 0.00 C ATOM 603 SG CYS A 43 -2.006 2.339 -2.892 1.00 0.00 S ATOM 0 H CYS A 43 -1.512 5.241 -5.657 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.217 2.947 -4.944 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -2.528 4.264 -4.231 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -3.196 2.800 -4.927 1.00 0.00 H new ATOM 608 N ARG A 44 -2.598 2.269 -7.212 1.00 0.00 N ATOM 609 CA ARG A 44 -3.005 1.333 -8.258 1.00 0.00 C ATOM 610 C ARG A 44 -2.070 1.455 -9.474 1.00 0.00 C ATOM 611 O ARG A 44 -1.761 0.448 -10.110 1.00 0.00 O ATOM 612 CB ARG A 44 -4.448 1.622 -8.682 1.00 0.00 C ATOM 613 CG ARG A 44 -5.377 0.427 -8.534 1.00 0.00 C ATOM 614 CD ARG A 44 -6.281 0.269 -9.747 1.00 0.00 C ATOM 615 NE ARG A 44 -6.467 -1.134 -10.112 1.00 0.00 N ATOM 616 CZ ARG A 44 -6.916 -1.536 -11.299 1.00 0.00 C ATOM 617 NH1 ARG A 44 -7.229 -0.647 -12.234 1.00 0.00 N ATOM 618 NH2 ARG A 44 -7.053 -2.831 -11.551 1.00 0.00 N ATOM 0 H ARG A 44 -3.237 3.052 -7.074 1.00 0.00 H new ATOM 0 HA ARG A 44 -2.942 0.318 -7.865 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -4.835 2.448 -8.085 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -4.454 1.950 -9.722 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -4.787 -0.479 -8.399 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -5.986 0.547 -7.638 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -7.251 0.721 -9.538 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -5.853 0.810 -10.591 1.00 0.00 H new ATOM 0 HE ARG A 44 -6.240 -1.846 -9.418 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -7.126 0.350 -12.045 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -7.573 -0.961 -13.142 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -6.814 -3.518 -10.836 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -7.397 -3.140 -12.460 1.00 0.00 H new ATOM 632 N GLU A 45 -1.609 2.690 -9.806 1.00 0.00 N ATOM 633 CA GLU A 45 -0.702 2.873 -10.961 1.00 0.00 C ATOM 634 C GLU A 45 0.385 1.779 -11.005 1.00 0.00 C ATOM 635 O GLU A 45 0.807 1.389 -12.094 1.00 0.00 O ATOM 636 CB GLU A 45 -0.026 4.243 -10.890 1.00 0.00 C ATOM 637 CG GLU A 45 0.905 4.523 -12.058 1.00 0.00 C ATOM 638 CD GLU A 45 0.855 5.969 -12.509 1.00 0.00 C ATOM 639 OE1 GLU A 45 1.600 6.795 -11.941 1.00 0.00 O ATOM 640 OE2 GLU A 45 0.071 6.276 -13.432 1.00 0.00 O ATOM 0 H GLU A 45 -1.844 3.547 -9.305 1.00 0.00 H new ATOM 0 HA GLU A 45 -1.306 2.802 -11.865 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -0.793 5.016 -10.854 1.00 0.00 H new ATOM 0 HB3 GLU A 45 0.539 4.312 -9.961 1.00 0.00 H new ATOM 0 HG2 GLU A 45 1.926 4.270 -11.773 1.00 0.00 H new ATOM 0 HG3 GLU A 45 0.638 3.876 -12.894 1.00 0.00 H new ATOM 647 N GLY A 46 0.845 1.264 -9.838 1.00 0.00 N ATOM 648 CA GLY A 46 1.873 0.211 -9.882 1.00 0.00 C ATOM 649 C GLY A 46 1.641 -0.878 -8.854 1.00 0.00 C ATOM 650 O GLY A 46 2.526 -1.692 -8.597 1.00 0.00 O ATOM 0 H GLY A 46 0.538 1.545 -8.907 1.00 0.00 H new ATOM 0 HA2 GLY A 46 1.890 -0.233 -10.877 1.00 0.00 H new ATOM 0 HA3 GLY A 46 2.853 0.659 -9.716 1.00 0.00 H new ATOM 654 N ALA A 47 0.447 -0.895 -8.267 1.00 0.00 N ATOM 655 CA ALA A 47 0.102 -1.905 -7.262 1.00 0.00 C ATOM 656 C ALA A 47 0.040 -3.307 -7.862 1.00 0.00 C ATOM 657 O ALA A 47 -1.028 -3.917 -7.933 1.00 0.00 O ATOM 658 CB ALA A 47 -1.229 -1.560 -6.608 1.00 0.00 C ATOM 0 H ALA A 47 -0.297 -0.226 -8.466 1.00 0.00 H new ATOM 0 HA ALA A 47 0.890 -1.901 -6.509 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -1.475 -2.317 -5.863 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -1.155 -0.586 -6.125 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -2.011 -1.530 -7.367 1.00 0.00 H new ATOM 664 N VAL A 48 1.188 -3.812 -8.297 1.00 0.00 N ATOM 665 CA VAL A 48 1.254 -5.149 -8.899 1.00 0.00 C ATOM 666 C VAL A 48 2.532 -5.923 -8.499 1.00 0.00 C ATOM 667 O VAL A 48 3.257 -6.390 -9.379 1.00 0.00 O ATOM 668 CB VAL A 48 1.214 -5.048 -10.437 1.00 0.00 C ATOM 669 CG1 VAL A 48 1.080 -6.429 -11.061 1.00 0.00 C ATOM 670 CG2 VAL A 48 0.079 -4.140 -10.885 1.00 0.00 C ATOM 0 H VAL A 48 2.083 -3.325 -8.247 1.00 0.00 H new ATOM 0 HA VAL A 48 0.389 -5.694 -8.522 1.00 0.00 H new ATOM 0 HB VAL A 48 2.153 -4.611 -10.777 1.00 0.00 H new ATOM 0 HG11 VAL A 48 1.053 -6.337 -12.147 1.00 0.00 H new ATOM 0 HG12 VAL A 48 1.932 -7.044 -10.770 1.00 0.00 H new ATOM 0 HG13 VAL A 48 0.159 -6.897 -10.714 1.00 0.00 H new ATOM 0 HG21 VAL A 48 0.068 -4.082 -11.973 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -0.870 -4.544 -10.533 1.00 0.00 H new ATOM 0 HG23 VAL A 48 0.225 -3.143 -10.470 1.00 0.00 H new ATOM 680 N GLU A 49 2.836 -6.064 -7.191 1.00 0.00 N ATOM 681 CA GLU A 49 4.055 -6.787 -6.790 1.00 0.00 C ATOM 682 C GLU A 49 3.931 -7.443 -5.411 1.00 0.00 C ATOM 683 O GLU A 49 4.936 -7.693 -4.747 1.00 0.00 O ATOM 684 CB GLU A 49 5.258 -5.840 -6.778 1.00 0.00 C ATOM 685 CG GLU A 49 4.923 -4.398 -7.128 1.00 0.00 C ATOM 686 CD GLU A 49 4.936 -4.144 -8.623 1.00 0.00 C ATOM 687 OE1 GLU A 49 5.967 -4.435 -9.266 1.00 0.00 O ATOM 688 OE2 GLU A 49 3.916 -3.654 -9.151 1.00 0.00 O ATOM 0 H GLU A 49 2.275 -5.700 -6.421 1.00 0.00 H new ATOM 0 HA GLU A 49 4.197 -7.577 -7.527 1.00 0.00 H new ATOM 0 HB2 GLU A 49 5.715 -5.865 -5.789 1.00 0.00 H new ATOM 0 HB3 GLU A 49 6.003 -6.209 -7.483 1.00 0.00 H new ATOM 0 HG2 GLU A 49 3.939 -4.150 -6.729 1.00 0.00 H new ATOM 0 HG3 GLU A 49 5.640 -3.734 -6.644 1.00 0.00 H new ATOM 695 N TRP A 50 2.710 -7.709 -4.981 1.00 0.00 N ATOM 696 CA TRP A 50 2.480 -8.327 -3.666 1.00 0.00 C ATOM 697 C TRP A 50 1.226 -9.208 -3.670 1.00 0.00 C ATOM 698 O TRP A 50 0.621 -9.423 -4.717 1.00 0.00 O ATOM 699 CB TRP A 50 2.326 -7.235 -2.615 1.00 0.00 C ATOM 700 CG TRP A 50 3.120 -7.434 -1.364 1.00 0.00 C ATOM 701 CD1 TRP A 50 4.339 -8.032 -1.228 1.00 0.00 C ATOM 702 CD2 TRP A 50 2.728 -7.013 -0.059 1.00 0.00 C ATOM 703 NE1 TRP A 50 4.727 -8.006 0.094 1.00 0.00 N ATOM 704 CE2 TRP A 50 3.748 -7.384 0.830 1.00 0.00 C ATOM 705 CE3 TRP A 50 1.603 -6.354 0.438 1.00 0.00 C ATOM 706 CZ2 TRP A 50 3.675 -7.116 2.196 1.00 0.00 C ATOM 707 CZ3 TRP A 50 1.524 -6.088 1.789 1.00 0.00 C ATOM 708 CH2 TRP A 50 2.556 -6.469 2.658 1.00 0.00 C ATOM 0 H TRP A 50 1.861 -7.512 -5.511 1.00 0.00 H new ATOM 0 HA TRP A 50 3.337 -8.959 -3.434 1.00 0.00 H new ATOM 0 HB2 TRP A 50 2.613 -6.282 -3.060 1.00 0.00 H new ATOM 0 HB3 TRP A 50 1.272 -7.157 -2.348 1.00 0.00 H new ATOM 0 HD1 TRP A 50 4.914 -8.461 -2.035 1.00 0.00 H new ATOM 0 HE1 TRP A 50 5.598 -8.386 0.465 1.00 0.00 H new ATOM 0 HE3 TRP A 50 0.805 -6.056 -0.226 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 4.470 -7.407 2.867 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 0.656 -5.580 2.182 1.00 0.00 H new ATOM 0 HH2 TRP A 50 2.469 -6.249 3.712 1.00 0.00 H new ATOM 719 N VAL A 51 0.858 -9.707 -2.479 1.00 0.00 N ATOM 720 CA VAL A 51 -0.321 -10.574 -2.285 1.00 0.00 C ATOM 721 C VAL A 51 -0.111 -11.481 -1.066 1.00 0.00 C ATOM 722 O VAL A 51 -1.022 -11.676 -0.267 1.00 0.00 O ATOM 723 CB VAL A 51 -0.626 -11.472 -3.511 1.00 0.00 C ATOM 724 CG1 VAL A 51 -1.340 -12.741 -3.066 1.00 0.00 C ATOM 725 CG2 VAL A 51 -1.479 -10.724 -4.529 1.00 0.00 C ATOM 0 H VAL A 51 1.371 -9.521 -1.617 1.00 0.00 H new ATOM 0 HA VAL A 51 -1.169 -9.905 -2.139 1.00 0.00 H new ATOM 0 HB VAL A 51 0.319 -11.741 -3.983 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -1.549 -13.364 -3.935 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -0.706 -13.290 -2.370 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -2.276 -12.478 -2.574 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -1.681 -11.373 -5.381 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -2.421 -10.428 -4.067 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -0.946 -9.836 -4.868 1.00 0.00 H new ATOM 735 N PRO A 52 1.081 -12.091 -0.930 1.00 0.00 N ATOM 736 CA PRO A 52 1.378 -13.014 0.161 1.00 0.00 C ATOM 737 C PRO A 52 1.914 -12.353 1.433 1.00 0.00 C ATOM 738 O PRO A 52 3.125 -12.216 1.607 1.00 0.00 O ATOM 739 CB PRO A 52 2.450 -13.940 -0.441 1.00 0.00 C ATOM 740 CG PRO A 52 2.817 -13.360 -1.778 1.00 0.00 C ATOM 741 CD PRO A 52 2.217 -11.984 -1.844 1.00 0.00 C ATOM 0 HA PRO A 52 0.468 -13.513 0.493 1.00 0.00 H new ATOM 0 HB2 PRO A 52 3.323 -13.996 0.210 1.00 0.00 H new ATOM 0 HB3 PRO A 52 2.068 -14.955 -0.551 1.00 0.00 H new ATOM 0 HG2 PRO A 52 3.900 -13.314 -1.893 1.00 0.00 H new ATOM 0 HG3 PRO A 52 2.437 -13.985 -2.586 1.00 0.00 H new ATOM 0 HD2 PRO A 52 2.923 -11.217 -1.526 1.00 0.00 H new ATOM 0 HD3 PRO A 52 1.902 -11.727 -2.855 1.00 0.00 H new ATOM 749 N TYR A 53 1.010 -11.996 2.345 1.00 0.00 N ATOM 750 CA TYR A 53 1.400 -11.414 3.627 1.00 0.00 C ATOM 751 C TYR A 53 0.843 -12.300 4.741 1.00 0.00 C ATOM 752 O TYR A 53 -0.338 -12.644 4.733 1.00 0.00 O ATOM 753 CB TYR A 53 0.888 -9.972 3.761 1.00 0.00 C ATOM 754 CG TYR A 53 1.664 -9.118 4.748 1.00 0.00 C ATOM 755 CD1 TYR A 53 3.000 -8.787 4.535 1.00 0.00 C ATOM 756 CD2 TYR A 53 1.050 -8.631 5.893 1.00 0.00 C ATOM 757 CE1 TYR A 53 3.693 -7.996 5.440 1.00 0.00 C ATOM 758 CE2 TYR A 53 1.733 -7.844 6.797 1.00 0.00 C ATOM 759 CZ TYR A 53 3.052 -7.529 6.567 1.00 0.00 C ATOM 760 OH TYR A 53 3.734 -6.743 7.467 1.00 0.00 O ATOM 0 H TYR A 53 0.003 -12.100 2.219 1.00 0.00 H new ATOM 0 HA TYR A 53 2.487 -11.370 3.696 1.00 0.00 H new ATOM 0 HB2 TYR A 53 0.922 -9.495 2.781 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -0.158 -9.998 4.066 1.00 0.00 H new ATOM 0 HD1 TYR A 53 3.504 -9.152 3.652 1.00 0.00 H new ATOM 0 HD2 TYR A 53 0.014 -8.873 6.081 1.00 0.00 H new ATOM 0 HE1 TYR A 53 4.729 -7.748 5.262 1.00 0.00 H new ATOM 0 HE2 TYR A 53 1.234 -7.477 7.682 1.00 0.00 H new ATOM 0 HH TYR A 53 3.100 -6.172 7.949 1.00 0.00 H new ATOM 770 N SER A 54 1.703 -12.692 5.676 1.00 0.00 N ATOM 771 CA SER A 54 1.292 -13.579 6.790 1.00 0.00 C ATOM 772 C SER A 54 -0.100 -13.208 7.337 1.00 0.00 C ATOM 773 O SER A 54 -0.988 -14.060 7.383 1.00 0.00 O ATOM 774 CB SER A 54 2.321 -13.505 7.919 1.00 0.00 C ATOM 775 OG SER A 54 3.640 -13.465 7.404 1.00 0.00 O ATOM 0 H SER A 54 2.685 -12.418 5.696 1.00 0.00 H new ATOM 0 HA SER A 54 1.238 -14.595 6.399 1.00 0.00 H new ATOM 0 HB2 SER A 54 2.137 -12.618 8.526 1.00 0.00 H new ATOM 0 HB3 SER A 54 2.209 -14.369 8.575 1.00 0.00 H new ATOM 0 HG SER A 54 4.279 -13.416 8.145 1.00 0.00 H new ATOM 781 N THR A 55 -0.298 -11.947 7.763 1.00 0.00 N ATOM 782 CA THR A 55 -1.595 -11.527 8.306 1.00 0.00 C ATOM 783 C THR A 55 -2.708 -11.529 7.231 1.00 0.00 C ATOM 784 O THR A 55 -3.875 -11.717 7.574 1.00 0.00 O ATOM 785 CB THR A 55 -1.467 -10.125 8.902 1.00 0.00 C ATOM 786 OG1 THR A 55 -0.451 -10.092 9.889 1.00 0.00 O ATOM 787 CG2 THR A 55 -2.744 -9.626 9.542 1.00 0.00 C ATOM 0 H THR A 55 0.412 -11.215 7.741 1.00 0.00 H new ATOM 0 HA THR A 55 -1.878 -12.245 9.076 1.00 0.00 H new ATOM 0 HB THR A 55 -1.224 -9.475 8.061 1.00 0.00 H new ATOM 0 HG1 THR A 55 -0.382 -9.187 10.258 1.00 0.00 H new ATOM 0 HG21 THR A 55 -2.583 -8.626 9.944 1.00 0.00 H new ATOM 0 HG22 THR A 55 -3.537 -9.593 8.795 1.00 0.00 H new ATOM 0 HG23 THR A 55 -3.034 -10.299 10.349 1.00 0.00 H new ATOM 795 N GLY A 56 -2.377 -11.301 5.933 1.00 0.00 N ATOM 796 CA GLY A 56 -3.436 -11.278 4.915 1.00 0.00 C ATOM 797 C GLY A 56 -2.879 -11.072 3.498 1.00 0.00 C ATOM 798 O GLY A 56 -1.658 -11.082 3.323 1.00 0.00 O ATOM 0 H GLY A 56 -1.431 -11.139 5.587 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -3.992 -12.215 4.952 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -4.141 -10.479 5.145 1.00 0.00 H new ATOM 802 N GLN A 57 -3.733 -10.886 2.463 1.00 0.00 N ATOM 803 CA GLN A 57 -3.201 -10.678 1.111 1.00 0.00 C ATOM 804 C GLN A 57 -3.221 -9.195 0.781 1.00 0.00 C ATOM 805 O GLN A 57 -4.252 -8.545 0.908 1.00 0.00 O ATOM 806 CB GLN A 57 -4.000 -11.475 0.070 1.00 0.00 C ATOM 807 CG GLN A 57 -3.664 -11.131 -1.382 1.00 0.00 C ATOM 808 CD GLN A 57 -4.419 -9.911 -1.875 1.00 0.00 C ATOM 809 OE1 GLN A 57 -3.715 -8.797 -2.026 1.00 0.00 O flip ATOM 810 NE2 GLN A 57 -5.624 -9.971 -2.118 1.00 0.00 N flip ATOM 0 H GLN A 57 -4.750 -10.877 2.539 1.00 0.00 H new ATOM 0 HA GLN A 57 -2.173 -11.040 1.081 1.00 0.00 H new ATOM 0 HB2 GLN A 57 -3.822 -12.538 0.229 1.00 0.00 H new ATOM 0 HB3 GLN A 57 -5.063 -11.302 0.235 1.00 0.00 H new ATOM 0 HG2 GLN A 57 -2.592 -10.953 -1.472 1.00 0.00 H new ATOM 0 HG3 GLN A 57 -3.900 -11.983 -2.019 1.00 0.00 H new ATOM 0 HE21 GLN A 57 -6.127 -10.849 -1.988 1.00 0.00 H new ATOM 0 HE22 GLN A 57 -6.119 -9.143 -2.449 1.00 0.00 H new ATOM 819 N CYS A 58 -2.078 -8.647 0.387 1.00 0.00 N ATOM 820 CA CYS A 58 -2.012 -7.216 0.088 1.00 0.00 C ATOM 821 C CYS A 58 -1.217 -6.966 -1.206 1.00 0.00 C ATOM 822 O CYS A 58 -0.790 -7.928 -1.835 1.00 0.00 O ATOM 823 CB CYS A 58 -1.404 -6.516 1.314 1.00 0.00 C ATOM 824 SG CYS A 58 -1.251 -4.693 1.254 1.00 0.00 S ATOM 0 H CYS A 58 -1.201 -9.155 0.268 1.00 0.00 H new ATOM 0 HA CYS A 58 -3.004 -6.804 -0.096 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -2.008 -6.775 2.184 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -0.410 -6.932 1.481 1.00 0.00 H new ATOM 829 N ARG A 59 -1.022 -5.699 -1.640 1.00 0.00 N ATOM 830 CA ARG A 59 -0.283 -5.468 -2.900 1.00 0.00 C ATOM 831 C ARG A 59 -0.280 -4.010 -3.282 1.00 0.00 C ATOM 832 O ARG A 59 -1.299 -3.325 -3.159 1.00 0.00 O ATOM 833 CB ARG A 59 -0.903 -6.277 -4.044 1.00 0.00 C ATOM 834 CG ARG A 59 -2.348 -5.905 -4.336 1.00 0.00 C ATOM 835 CD ARG A 59 -3.226 -7.138 -4.480 1.00 0.00 C ATOM 836 NE ARG A 59 -3.431 -7.504 -5.879 1.00 0.00 N ATOM 837 CZ ARG A 59 -4.282 -8.445 -6.282 1.00 0.00 C ATOM 838 NH1 ARG A 59 -5.011 -9.113 -5.397 1.00 0.00 N ATOM 839 NH2 ARG A 59 -4.405 -8.717 -7.574 1.00 0.00 N ATOM 0 H ARG A 59 -1.348 -4.859 -1.163 1.00 0.00 H new ATOM 0 HA ARG A 59 0.744 -5.790 -2.731 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -0.309 -6.130 -4.946 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -0.852 -7.338 -3.798 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -2.732 -5.276 -3.533 1.00 0.00 H new ATOM 0 HG3 ARG A 59 -2.395 -5.316 -5.252 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -2.768 -7.973 -3.950 1.00 0.00 H new ATOM 0 HD3 ARG A 59 -4.191 -6.953 -4.009 1.00 0.00 H new ATOM 0 HE ARG A 59 -2.890 -7.010 -6.589 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -4.921 -8.906 -4.402 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -5.661 -9.833 -5.712 1.00 0.00 H new ATOM 0 HH21 ARG A 59 -3.848 -8.205 -8.258 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -5.057 -9.438 -7.884 1.00 0.00 H new ATOM 853 N THR A 60 0.874 -3.518 -3.736 1.00 0.00 N ATOM 854 CA THR A 60 0.966 -2.110 -4.113 1.00 0.00 C ATOM 855 C THR A 60 2.356 -1.699 -4.600 1.00 0.00 C ATOM 856 O THR A 60 3.049 -2.485 -5.246 1.00 0.00 O ATOM 857 CB THR A 60 0.540 -1.270 -2.938 1.00 0.00 C ATOM 858 OG1 THR A 60 0.255 -2.097 -1.830 1.00 0.00 O ATOM 859 CG2 THR A 60 -0.684 -0.436 -3.243 1.00 0.00 C ATOM 0 H THR A 60 1.733 -4.056 -3.849 1.00 0.00 H new ATOM 0 HA THR A 60 0.302 -1.948 -4.962 1.00 0.00 H new ATOM 0 HB THR A 60 1.368 -0.597 -2.714 1.00 0.00 H new ATOM 0 HG1 THR A 60 -0.609 -2.540 -1.966 1.00 0.00 H new ATOM 0 HG21 THR A 60 -0.952 0.152 -2.365 1.00 0.00 H new ATOM 0 HG22 THR A 60 -0.470 0.233 -4.076 1.00 0.00 H new ATOM 0 HG23 THR A 60 -1.514 -1.091 -3.508 1.00 0.00 H new ATOM 867 N THR A 61 2.745 -0.445 -4.326 1.00 0.00 N ATOM 868 CA THR A 61 4.034 0.057 -4.792 1.00 0.00 C ATOM 869 C THR A 61 4.597 1.145 -3.847 1.00 0.00 C ATOM 870 O THR A 61 4.048 1.376 -2.763 1.00 0.00 O ATOM 871 CB THR A 61 3.827 0.624 -6.197 1.00 0.00 C ATOM 872 OG1 THR A 61 5.040 1.071 -6.776 1.00 0.00 O ATOM 873 CG2 THR A 61 2.844 1.775 -6.211 1.00 0.00 C ATOM 0 H THR A 61 2.192 0.226 -3.793 1.00 0.00 H new ATOM 0 HA THR A 61 4.762 -0.755 -4.804 1.00 0.00 H new ATOM 0 HB THR A 61 3.426 -0.202 -6.784 1.00 0.00 H new ATOM 0 HG1 THR A 61 4.864 1.424 -7.673 1.00 0.00 H new ATOM 0 HG21 THR A 61 2.730 2.144 -7.230 1.00 0.00 H new ATOM 0 HG22 THR A 61 1.878 1.433 -5.839 1.00 0.00 H new ATOM 0 HG23 THR A 61 3.215 2.578 -5.574 1.00 0.00 H new ATOM 881 N CYS A 62 5.690 1.820 -4.259 1.00 0.00 N ATOM 882 CA CYS A 62 6.302 2.869 -3.443 1.00 0.00 C ATOM 883 C CYS A 62 6.886 3.968 -4.328 1.00 0.00 C ATOM 884 O CYS A 62 6.928 3.836 -5.551 1.00 0.00 O ATOM 885 CB CYS A 62 7.415 2.274 -2.579 1.00 0.00 C ATOM 886 SG CYS A 62 6.826 1.225 -1.215 1.00 0.00 S ATOM 0 H CYS A 62 6.159 1.653 -5.149 1.00 0.00 H new ATOM 0 HA CYS A 62 5.531 3.300 -2.805 1.00 0.00 H new ATOM 0 HB2 CYS A 62 8.077 1.685 -3.215 1.00 0.00 H new ATOM 0 HB3 CYS A 62 8.011 3.087 -2.165 1.00 0.00 H new ATOM 891 N ILE A 63 7.344 5.047 -3.700 1.00 0.00 N ATOM 892 CA ILE A 63 7.938 6.164 -4.429 1.00 0.00 C ATOM 893 C ILE A 63 8.842 6.988 -3.515 1.00 0.00 C ATOM 894 O ILE A 63 8.684 6.965 -2.295 1.00 0.00 O ATOM 895 CB ILE A 63 6.859 7.079 -5.040 1.00 0.00 C ATOM 896 CG1 ILE A 63 5.826 7.464 -3.978 1.00 0.00 C ATOM 897 CG2 ILE A 63 6.191 6.389 -6.221 1.00 0.00 C ATOM 898 CD1 ILE A 63 4.636 8.218 -4.533 1.00 0.00 C ATOM 0 H ILE A 63 7.315 5.172 -2.688 1.00 0.00 H new ATOM 0 HA ILE A 63 8.532 5.739 -5.238 1.00 0.00 H new ATOM 0 HB ILE A 63 7.333 7.992 -5.401 1.00 0.00 H new ATOM 0 HG12 ILE A 63 5.473 6.560 -3.482 1.00 0.00 H new ATOM 0 HG13 ILE A 63 6.311 8.076 -3.217 1.00 0.00 H new ATOM 0 HG21 ILE A 63 5.431 7.046 -6.644 1.00 0.00 H new ATOM 0 HG22 ILE A 63 6.939 6.163 -6.981 1.00 0.00 H new ATOM 0 HG23 ILE A 63 5.724 5.463 -5.885 1.00 0.00 H new ATOM 0 HD11 ILE A 63 3.947 8.457 -3.723 1.00 0.00 H new ATOM 0 HD12 ILE A 63 4.977 9.140 -5.004 1.00 0.00 H new ATOM 0 HD13 ILE A 63 4.126 7.600 -5.272 1.00 0.00 H new ATOM 910 N PRO A 64 9.813 7.724 -4.089 1.00 0.00 N ATOM 911 CA PRO A 64 10.745 8.545 -3.306 1.00 0.00 C ATOM 912 C PRO A 64 10.045 9.583 -2.449 1.00 0.00 C ATOM 913 O PRO A 64 10.608 10.114 -1.492 1.00 0.00 O ATOM 914 CB PRO A 64 11.630 9.217 -4.365 1.00 0.00 C ATOM 915 CG PRO A 64 10.881 9.079 -5.648 1.00 0.00 C ATOM 916 CD PRO A 64 10.086 7.809 -5.531 1.00 0.00 C ATOM 0 HA PRO A 64 11.306 7.938 -2.596 1.00 0.00 H new ATOM 0 HB2 PRO A 64 11.806 10.265 -4.123 1.00 0.00 H new ATOM 0 HB3 PRO A 64 12.606 8.735 -4.425 1.00 0.00 H new ATOM 0 HG2 PRO A 64 10.226 9.935 -5.811 1.00 0.00 H new ATOM 0 HG3 PRO A 64 11.565 9.034 -6.496 1.00 0.00 H new ATOM 0 HD2 PRO A 64 9.166 7.853 -6.114 1.00 0.00 H new ATOM 0 HD3 PRO A 64 10.649 6.946 -5.887 1.00 0.00 H new ATOM 924 N TYR A 65 8.821 9.859 -2.821 1.00 0.00 N ATOM 925 CA TYR A 65 7.975 10.837 -2.132 1.00 0.00 C ATOM 926 C TYR A 65 6.766 11.158 -3.015 1.00 0.00 C ATOM 927 O TYR A 65 6.219 10.271 -3.667 1.00 0.00 O ATOM 928 CB TYR A 65 8.795 12.099 -1.800 1.00 0.00 C ATOM 929 CG TYR A 65 9.198 12.194 -0.341 1.00 0.00 C ATOM 930 CD1 TYR A 65 8.369 11.708 0.667 1.00 0.00 C ATOM 931 CD2 TYR A 65 10.406 12.771 0.029 1.00 0.00 C ATOM 932 CE1 TYR A 65 8.734 11.794 1.995 1.00 0.00 C ATOM 933 CE2 TYR A 65 10.778 12.860 1.358 1.00 0.00 C ATOM 934 CZ TYR A 65 9.938 12.370 2.337 1.00 0.00 C ATOM 935 OH TYR A 65 10.303 12.455 3.661 1.00 0.00 O ATOM 0 H TYR A 65 8.366 9.413 -3.618 1.00 0.00 H new ATOM 0 HA TYR A 65 7.612 10.428 -1.189 1.00 0.00 H new ATOM 0 HB2 TYR A 65 9.693 12.112 -2.418 1.00 0.00 H new ATOM 0 HB3 TYR A 65 8.212 12.981 -2.066 1.00 0.00 H new ATOM 0 HD1 TYR A 65 7.424 11.256 0.405 1.00 0.00 H new ATOM 0 HD2 TYR A 65 11.066 13.157 -0.734 1.00 0.00 H new ATOM 0 HE1 TYR A 65 8.078 11.411 2.763 1.00 0.00 H new ATOM 0 HE2 TYR A 65 11.721 13.311 1.628 1.00 0.00 H new ATOM 0 HH TYR A 65 9.743 11.852 4.194 1.00 0.00 H new ATOM 945 N VAL A 66 6.360 12.412 -3.041 1.00 0.00 N ATOM 946 CA VAL A 66 5.221 12.837 -3.853 1.00 0.00 C ATOM 947 C VAL A 66 5.689 13.495 -5.148 1.00 0.00 C ATOM 948 O VAL A 66 5.018 13.412 -6.177 1.00 0.00 O ATOM 949 CB VAL A 66 4.316 13.821 -3.085 1.00 0.00 C ATOM 950 CG1 VAL A 66 5.078 15.090 -2.731 1.00 0.00 C ATOM 951 CG2 VAL A 66 3.070 14.146 -3.896 1.00 0.00 C ATOM 0 H VAL A 66 6.800 13.163 -2.509 1.00 0.00 H new ATOM 0 HA VAL A 66 4.647 11.941 -4.089 1.00 0.00 H new ATOM 0 HB VAL A 66 4.003 13.345 -2.156 1.00 0.00 H new ATOM 0 HG11 VAL A 66 4.420 15.770 -2.190 1.00 0.00 H new ATOM 0 HG12 VAL A 66 5.934 14.838 -2.105 1.00 0.00 H new ATOM 0 HG13 VAL A 66 5.426 15.572 -3.644 1.00 0.00 H new ATOM 0 HG21 VAL A 66 2.444 14.842 -3.338 1.00 0.00 H new ATOM 0 HG22 VAL A 66 3.361 14.600 -4.844 1.00 0.00 H new ATOM 0 HG23 VAL A 66 2.512 13.230 -4.088 1.00 0.00 H new ATOM 961 N GLU A 67 6.845 14.150 -5.089 1.00 0.00 N ATOM 962 CA GLU A 67 7.403 14.824 -6.256 1.00 0.00 C ATOM 963 C GLU A 67 8.743 14.210 -6.649 1.00 0.00 C ATOM 964 O GLU A 67 9.019 14.120 -7.864 1.00 0.00 O ATOM 965 CB GLU A 67 7.577 16.317 -5.974 1.00 0.00 C ATOM 966 CG GLU A 67 8.434 16.611 -4.754 1.00 0.00 C ATOM 967 CD GLU A 67 7.614 17.053 -3.558 1.00 0.00 C ATOM 968 OE1 GLU A 67 6.736 17.924 -3.730 1.00 0.00 O ATOM 969 OE2 GLU A 67 7.851 16.529 -2.449 1.00 0.00 O ATOM 970 OXT GLU A 67 9.506 13.824 -5.738 1.00 0.00 O ATOM 0 H GLU A 67 7.413 14.228 -4.245 1.00 0.00 H new ATOM 0 HA GLU A 67 6.707 14.697 -7.085 1.00 0.00 H new ATOM 0 HB2 GLU A 67 8.026 16.793 -6.846 1.00 0.00 H new ATOM 0 HB3 GLU A 67 6.595 16.769 -5.835 1.00 0.00 H new ATOM 0 HG2 GLU A 67 9.002 15.719 -4.490 1.00 0.00 H new ATOM 0 HG3 GLU A 67 9.157 17.388 -5.001 1.00 0.00 H new TER 977 GLU A 67