USER MOD reduce.3.24.130724 H: found=0, std=0, add=419, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 419 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 22 GLN : amide:sc= 1.39 K(o=2.6,f=-2.7) USER MOD Set 1.2: A 26 TYR OH : rot -170:sc= 1.19 USER MOD Single : A 1 THR N :NH3+ -167:sc= -0.258 (180deg=-0.581) USER MOD Single : A 1 THR OG1 : rot 175:sc= 1.02 USER MOD Single : A 5 THR OG1 : rot 140:sc= -0.401 USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 ASN : amide:sc= -0.491 K(o=-0.49,f=-13!) USER MOD Single : A 13 GLN : amide:sc= 0.332 K(o=0.33,f=-0.84) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 161:sc= 1.02 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0.102 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0.0435 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 THR OG1 : rot 26:sc= 0.143 USER MOD Single : A 44 THR OG1 : rot 97:sc= 1.28 USER MOD Single : A 47 TYR OH : rot 22:sc= 0.129 USER MOD Single : A 51 LYS NZ :NH3+ 172:sc= 2.19 (180deg=2.02) USER MOD Single : A 52 LYS NZ :NH3+ -153:sc= 0.983 (180deg=0.221) USER MOD Single : A 53 TYR OH : rot 151:sc= 0.98 USER MOD Single : A 59 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 6.743 8.278 5.586 1.00 0.00 N ATOM 2 CA THR A 1 6.175 8.389 6.913 1.00 0.00 C ATOM 3 C THR A 1 7.204 7.754 7.842 1.00 0.00 C ATOM 4 O THR A 1 8.383 7.846 7.536 1.00 0.00 O ATOM 5 CB THR A 1 4.793 7.709 6.823 1.00 0.00 C ATOM 6 OG1 THR A 1 4.376 7.898 5.474 1.00 0.00 O ATOM 7 CG2 THR A 1 3.782 8.314 7.809 1.00 0.00 C ATOM 0 H1 THR A 1 6.208 8.879 4.928 1.00 0.00 H new ATOM 0 H2 THR A 1 7.736 8.586 5.607 1.00 0.00 H new ATOM 0 H3 THR A 1 6.694 7.289 5.269 1.00 0.00 H new ATOM 0 HA THR A 1 5.991 9.389 7.305 1.00 0.00 H new ATOM 0 HB THR A 1 4.853 6.654 7.092 1.00 0.00 H new ATOM 0 HG1 THR A 1 3.535 7.419 5.322 1.00 0.00 H new ATOM 0 HG21 THR A 1 2.825 7.803 7.708 1.00 0.00 H new ATOM 0 HG22 THR A 1 4.151 8.195 8.828 1.00 0.00 H new ATOM 0 HG23 THR A 1 3.652 9.374 7.592 1.00 0.00 H new ATOM 17 N ALA A 2 6.750 7.059 8.910 1.00 0.00 N ATOM 18 CA ALA A 2 7.716 6.332 9.744 1.00 0.00 C ATOM 19 C ALA A 2 8.443 5.243 8.912 1.00 0.00 C ATOM 20 O ALA A 2 9.561 4.835 9.192 1.00 0.00 O ATOM 21 CB ALA A 2 6.986 5.705 10.936 1.00 0.00 C ATOM 0 H ALA A 2 5.774 6.990 9.199 1.00 0.00 H new ATOM 0 HA ALA A 2 8.469 7.029 10.113 1.00 0.00 H new ATOM 0 HB1 ALA A 2 7.701 5.165 11.557 1.00 0.00 H new ATOM 0 HB2 ALA A 2 6.513 6.490 11.526 1.00 0.00 H new ATOM 0 HB3 ALA A 2 6.225 5.014 10.574 1.00 0.00 H new ATOM 27 N LEU A 3 7.713 4.853 7.850 1.00 0.00 N ATOM 28 CA LEU A 3 8.141 3.924 6.830 1.00 0.00 C ATOM 29 C LEU A 3 8.346 4.821 5.588 1.00 0.00 C ATOM 30 O LEU A 3 7.561 5.742 5.341 1.00 0.00 O ATOM 31 CB LEU A 3 7.088 2.797 6.595 1.00 0.00 C ATOM 32 CG LEU A 3 5.918 2.682 7.600 1.00 0.00 C ATOM 33 CD1 LEU A 3 6.312 2.305 9.038 1.00 0.00 C ATOM 34 CD2 LEU A 3 4.997 3.906 7.543 1.00 0.00 C ATOM 0 H LEU A 3 6.769 5.203 7.688 1.00 0.00 H new ATOM 0 HA LEU A 3 9.048 3.382 7.098 1.00 0.00 H new ATOM 0 HB2 LEU A 3 6.663 2.938 5.601 1.00 0.00 H new ATOM 0 HB3 LEU A 3 7.615 1.843 6.584 1.00 0.00 H new ATOM 0 HG LEU A 3 5.350 1.817 7.258 1.00 0.00 H new ATOM 0 HD11 LEU A 3 5.417 2.252 9.658 1.00 0.00 H new ATOM 0 HD12 LEU A 3 6.811 1.336 9.036 1.00 0.00 H new ATOM 0 HD13 LEU A 3 6.988 3.060 9.440 1.00 0.00 H new ATOM 0 HD21 LEU A 3 4.188 3.786 8.264 1.00 0.00 H new ATOM 0 HD22 LEU A 3 5.568 4.803 7.784 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.579 4.000 6.541 1.00 0.00 H new ATOM 46 N PHE A 4 9.456 4.533 4.875 1.00 0.00 N ATOM 47 CA PHE A 4 9.857 5.284 3.683 1.00 0.00 C ATOM 48 C PHE A 4 9.566 4.392 2.471 1.00 0.00 C ATOM 49 O PHE A 4 9.622 3.173 2.558 1.00 0.00 O ATOM 50 CB PHE A 4 11.352 5.663 3.767 1.00 0.00 C ATOM 51 CG PHE A 4 11.624 6.452 5.021 1.00 0.00 C ATOM 52 CD1 PHE A 4 11.487 7.837 5.021 1.00 0.00 C ATOM 53 CD2 PHE A 4 11.995 5.811 6.200 1.00 0.00 C ATOM 54 CE1 PHE A 4 11.706 8.568 6.181 1.00 0.00 C ATOM 55 CE2 PHE A 4 12.208 6.538 7.363 1.00 0.00 C ATOM 56 CZ PHE A 4 12.063 7.919 7.355 1.00 0.00 C ATOM 0 H PHE A 4 10.093 3.773 5.115 1.00 0.00 H new ATOM 0 HA PHE A 4 9.302 6.218 3.598 1.00 0.00 H new ATOM 0 HB2 PHE A 4 11.964 4.761 3.758 1.00 0.00 H new ATOM 0 HB3 PHE A 4 11.635 6.249 2.893 1.00 0.00 H new ATOM 0 HD1 PHE A 4 11.208 8.347 4.111 1.00 0.00 H new ATOM 0 HD2 PHE A 4 12.118 4.738 6.210 1.00 0.00 H new ATOM 0 HE1 PHE A 4 11.598 9.643 6.170 1.00 0.00 H new ATOM 0 HE2 PHE A 4 12.487 6.030 8.274 1.00 0.00 H new ATOM 0 HZ PHE A 4 12.227 8.486 8.259 1.00 0.00 H new ATOM 66 N THR A 5 9.193 5.073 1.376 1.00 0.00 N ATOM 67 CA THR A 5 8.716 4.418 0.168 1.00 0.00 C ATOM 68 C THR A 5 9.571 4.849 -1.028 1.00 0.00 C ATOM 69 O THR A 5 10.197 5.899 -0.988 1.00 0.00 O ATOM 70 CB THR A 5 7.270 4.913 0.027 1.00 0.00 C ATOM 71 OG1 THR A 5 7.247 6.327 -0.078 1.00 0.00 O ATOM 72 CG2 THR A 5 6.474 4.606 1.306 1.00 0.00 C ATOM 0 H THR A 5 9.217 6.091 1.312 1.00 0.00 H new ATOM 0 HA THR A 5 8.774 3.330 0.211 1.00 0.00 H new ATOM 0 HB THR A 5 6.849 4.423 -0.850 1.00 0.00 H new ATOM 0 HG1 THR A 5 6.580 6.595 -0.744 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.450 4.963 1.192 1.00 0.00 H new ATOM 0 HG22 THR A 5 6.466 3.530 1.480 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.940 5.107 2.154 1.00 0.00 H new ATOM 80 N MET A 6 9.554 4.007 -2.087 1.00 0.00 N ATOM 81 CA MET A 6 10.372 4.319 -3.260 1.00 0.00 C ATOM 82 C MET A 6 9.807 3.723 -4.570 1.00 0.00 C ATOM 83 O MET A 6 9.576 4.441 -5.530 1.00 0.00 O ATOM 84 CB MET A 6 11.838 3.919 -2.984 1.00 0.00 C ATOM 85 CG MET A 6 12.044 2.579 -2.250 1.00 0.00 C ATOM 86 SD MET A 6 12.007 1.147 -3.343 1.00 0.00 S ATOM 87 CE MET A 6 12.299 -0.134 -2.110 1.00 0.00 C ATOM 0 H MET A 6 9.007 3.148 -2.147 1.00 0.00 H new ATOM 0 HA MET A 6 10.341 5.396 -3.427 1.00 0.00 H new ATOM 0 HB2 MET A 6 12.367 3.875 -3.936 1.00 0.00 H new ATOM 0 HB3 MET A 6 12.305 4.709 -2.396 1.00 0.00 H new ATOM 0 HG2 MET A 6 13.001 2.603 -1.728 1.00 0.00 H new ATOM 0 HG3 MET A 6 11.270 2.467 -1.491 1.00 0.00 H new ATOM 0 HE1 MET A 6 12.312 -1.110 -2.595 1.00 0.00 H new ATOM 0 HE2 MET A 6 13.258 0.042 -1.623 1.00 0.00 H new ATOM 0 HE3 MET A 6 11.504 -0.110 -1.365 1.00 0.00 H new ATOM 97 N GLY A 7 9.600 2.391 -4.575 1.00 0.00 N ATOM 98 CA GLY A 7 9.153 1.718 -5.804 1.00 0.00 C ATOM 99 C GLY A 7 7.657 1.897 -6.147 1.00 0.00 C ATOM 100 O GLY A 7 7.207 1.595 -7.244 1.00 0.00 O ATOM 0 H GLY A 7 9.731 1.780 -3.769 1.00 0.00 H new ATOM 0 HA2 GLY A 7 9.747 2.089 -6.639 1.00 0.00 H new ATOM 0 HA3 GLY A 7 9.363 0.652 -5.712 1.00 0.00 H new ATOM 104 N GLY A 8 6.930 2.390 -5.132 1.00 0.00 N ATOM 105 CA GLY A 8 5.491 2.646 -5.190 1.00 0.00 C ATOM 106 C GLY A 8 5.030 3.512 -6.369 1.00 0.00 C ATOM 107 O GLY A 8 5.817 4.145 -7.058 1.00 0.00 O ATOM 0 H GLY A 8 7.341 2.626 -4.229 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.969 1.690 -5.236 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.187 3.131 -4.263 1.00 0.00 H new ATOM 111 N ASN A 9 3.686 3.520 -6.522 1.00 0.00 N ATOM 112 CA ASN A 9 3.050 4.328 -7.572 1.00 0.00 C ATOM 113 C ASN A 9 2.279 5.505 -6.937 1.00 0.00 C ATOM 114 O ASN A 9 1.593 6.260 -7.616 1.00 0.00 O ATOM 115 CB ASN A 9 2.143 3.462 -8.486 1.00 0.00 C ATOM 116 CG ASN A 9 0.811 3.028 -7.843 1.00 0.00 C ATOM 117 OD1 ASN A 9 0.467 3.454 -6.754 1.00 0.00 O ATOM 118 ND2 ASN A 9 0.041 2.214 -8.579 1.00 0.00 N ATOM 0 H ASN A 9 3.038 2.986 -5.942 1.00 0.00 H new ATOM 0 HA ASN A 9 3.828 4.741 -8.214 1.00 0.00 H new ATOM 0 HB2 ASN A 9 1.927 4.022 -9.396 1.00 0.00 H new ATOM 0 HB3 ASN A 9 2.695 2.571 -8.784 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -0.874 1.927 -8.233 1.00 0.00 H new ATOM 0 HD22 ASN A 9 0.370 1.882 -9.485 1.00 0.00 H new ATOM 125 N ALA A 10 2.451 5.628 -5.604 1.00 0.00 N ATOM 126 CA ALA A 10 1.805 6.620 -4.754 1.00 0.00 C ATOM 127 C ALA A 10 2.170 8.095 -5.024 1.00 0.00 C ATOM 128 O ALA A 10 2.098 8.900 -4.110 1.00 0.00 O ATOM 129 CB ALA A 10 2.210 6.319 -3.308 1.00 0.00 C ATOM 0 H ALA A 10 3.070 5.009 -5.081 1.00 0.00 H new ATOM 0 HA ALA A 10 0.739 6.531 -4.964 1.00 0.00 H new ATOM 0 HB1 ALA A 10 1.743 7.044 -2.641 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.881 5.315 -3.040 1.00 0.00 H new ATOM 0 HB3 ALA A 10 3.294 6.383 -3.213 1.00 0.00 H new ATOM 135 N GLU A 11 2.566 8.442 -6.265 1.00 0.00 N ATOM 136 CA GLU A 11 2.912 9.818 -6.638 1.00 0.00 C ATOM 137 C GLU A 11 3.891 10.515 -5.648 1.00 0.00 C ATOM 138 O GLU A 11 3.854 11.720 -5.438 1.00 0.00 O ATOM 139 CB GLU A 11 1.635 10.632 -6.960 1.00 0.00 C ATOM 140 CG GLU A 11 0.694 10.863 -5.762 1.00 0.00 C ATOM 141 CD GLU A 11 -0.602 11.599 -6.103 1.00 0.00 C ATOM 142 OE1 GLU A 11 -1.167 11.327 -7.163 1.00 0.00 O ATOM 143 OE2 GLU A 11 -1.054 12.396 -5.287 1.00 0.00 O ATOM 0 H GLU A 11 2.653 7.774 -7.031 1.00 0.00 H new ATOM 0 HA GLU A 11 3.495 9.770 -7.558 1.00 0.00 H new ATOM 0 HB2 GLU A 11 1.931 11.601 -7.363 1.00 0.00 H new ATOM 0 HB3 GLU A 11 1.081 10.116 -7.744 1.00 0.00 H new ATOM 0 HG2 GLU A 11 0.443 9.898 -5.322 1.00 0.00 H new ATOM 0 HG3 GLU A 11 1.229 11.431 -5.001 1.00 0.00 H new ATOM 150 N GLY A 12 4.782 9.676 -5.070 1.00 0.00 N ATOM 151 CA GLY A 12 5.810 10.162 -4.133 1.00 0.00 C ATOM 152 C GLY A 12 5.305 10.224 -2.673 1.00 0.00 C ATOM 153 O GLY A 12 6.089 10.408 -1.751 1.00 0.00 O ATOM 0 H GLY A 12 4.807 8.670 -5.237 1.00 0.00 H new ATOM 0 HA2 GLY A 12 6.681 9.508 -4.184 1.00 0.00 H new ATOM 0 HA3 GLY A 12 6.138 11.155 -4.442 1.00 0.00 H new ATOM 157 N GLN A 13 3.978 10.070 -2.493 1.00 0.00 N ATOM 158 CA GLN A 13 3.396 10.073 -1.154 1.00 0.00 C ATOM 159 C GLN A 13 3.800 8.753 -0.452 1.00 0.00 C ATOM 160 O GLN A 13 3.645 7.683 -1.028 1.00 0.00 O ATOM 161 CB GLN A 13 1.856 10.186 -1.218 1.00 0.00 C ATOM 162 CG GLN A 13 1.314 11.320 -2.128 1.00 0.00 C ATOM 163 CD GLN A 13 0.222 12.171 -1.467 1.00 0.00 C ATOM 164 OE1 GLN A 13 0.207 12.385 -0.263 1.00 0.00 O ATOM 165 NE2 GLN A 13 -0.696 12.640 -2.325 1.00 0.00 N ATOM 0 H GLN A 13 3.306 9.945 -3.250 1.00 0.00 H new ATOM 0 HA GLN A 13 3.767 10.934 -0.597 1.00 0.00 H new ATOM 0 HB2 GLN A 13 1.452 9.236 -1.569 1.00 0.00 H new ATOM 0 HB3 GLN A 13 1.477 10.340 -0.208 1.00 0.00 H new ATOM 0 HG2 GLN A 13 2.141 11.968 -2.418 1.00 0.00 H new ATOM 0 HG3 GLN A 13 0.916 10.881 -3.043 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -0.623 12.423 -3.319 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -1.467 13.214 -1.984 1.00 0.00 H new ATOM 174 N PRO A 14 4.332 8.837 0.795 1.00 0.00 N ATOM 175 CA PRO A 14 4.714 7.631 1.518 1.00 0.00 C ATOM 176 C PRO A 14 3.487 6.929 2.130 1.00 0.00 C ATOM 177 O PRO A 14 2.359 7.381 1.977 1.00 0.00 O ATOM 178 CB PRO A 14 5.693 8.151 2.570 1.00 0.00 C ATOM 179 CG PRO A 14 5.235 9.592 2.850 1.00 0.00 C ATOM 180 CD PRO A 14 4.640 10.067 1.518 1.00 0.00 C ATOM 0 HA PRO A 14 5.163 6.866 0.885 1.00 0.00 H new ATOM 0 HB2 PRO A 14 5.663 7.543 3.474 1.00 0.00 H new ATOM 0 HB3 PRO A 14 6.719 8.126 2.203 1.00 0.00 H new ATOM 0 HG2 PRO A 14 4.496 9.626 3.650 1.00 0.00 H new ATOM 0 HG3 PRO A 14 6.069 10.221 3.160 1.00 0.00 H new ATOM 0 HD2 PRO A 14 3.745 10.669 1.675 1.00 0.00 H new ATOM 0 HD3 PRO A 14 5.347 10.685 0.966 1.00 0.00 H new ATOM 188 N CYS A 15 3.779 5.798 2.815 1.00 0.00 N ATOM 189 CA CYS A 15 2.734 4.935 3.381 1.00 0.00 C ATOM 190 C CYS A 15 1.691 5.709 4.200 1.00 0.00 C ATOM 191 O CYS A 15 2.007 6.651 4.923 1.00 0.00 O ATOM 192 CB CYS A 15 3.360 3.920 4.340 1.00 0.00 C ATOM 193 SG CYS A 15 4.313 2.625 3.513 1.00 0.00 S ATOM 0 H CYS A 15 4.729 5.469 2.985 1.00 0.00 H new ATOM 0 HA CYS A 15 2.248 4.463 2.527 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.010 4.447 5.038 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.569 3.456 4.930 1.00 0.00 H new ATOM 198 N LYS A 16 0.441 5.223 4.027 1.00 0.00 N ATOM 199 CA LYS A 16 -0.726 5.786 4.671 1.00 0.00 C ATOM 200 C LYS A 16 -1.431 4.677 5.454 1.00 0.00 C ATOM 201 O LYS A 16 -1.729 3.612 4.932 1.00 0.00 O ATOM 202 CB LYS A 16 -1.667 6.313 3.575 1.00 0.00 C ATOM 203 CG LYS A 16 -2.846 7.177 4.086 1.00 0.00 C ATOM 204 CD LYS A 16 -2.348 8.424 4.831 1.00 0.00 C ATOM 205 CE LYS A 16 -2.338 8.299 6.364 1.00 0.00 C ATOM 206 NZ LYS A 16 -2.271 9.584 7.057 1.00 0.00 N ATOM 0 H LYS A 16 0.232 4.424 3.429 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.447 6.594 5.348 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.083 6.903 2.868 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.071 5.464 3.024 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.469 7.479 3.244 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.474 6.582 4.749 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.337 8.653 4.493 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.976 9.271 4.554 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.237 7.771 6.683 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.486 7.689 6.665 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -2.268 9.424 8.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -1.401 10.082 6.781 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.097 10.161 6.799 1.00 0.00 H new ATOM 220 N PHE A 17 -1.677 5.007 6.728 1.00 0.00 N ATOM 221 CA PHE A 17 -2.403 4.139 7.642 1.00 0.00 C ATOM 222 C PHE A 17 -3.491 5.057 8.225 1.00 0.00 C ATOM 223 O PHE A 17 -3.195 6.223 8.483 1.00 0.00 O ATOM 224 CB PHE A 17 -1.477 3.643 8.782 1.00 0.00 C ATOM 225 CG PHE A 17 -0.252 2.873 8.336 1.00 0.00 C ATOM 226 CD1 PHE A 17 -0.249 2.059 7.208 1.00 0.00 C ATOM 227 CD2 PHE A 17 0.925 2.966 9.071 1.00 0.00 C ATOM 228 CE1 PHE A 17 0.894 1.382 6.812 1.00 0.00 C ATOM 229 CE2 PHE A 17 2.068 2.283 8.685 1.00 0.00 C ATOM 230 CZ PHE A 17 2.059 1.488 7.551 1.00 0.00 C ATOM 0 H PHE A 17 -1.375 5.886 7.147 1.00 0.00 H new ATOM 0 HA PHE A 17 -2.798 3.251 7.148 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -1.151 4.505 9.363 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -2.060 3.009 9.451 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.155 1.952 6.630 1.00 0.00 H new ATOM 0 HD2 PHE A 17 0.949 3.581 9.958 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.875 0.769 5.923 1.00 0.00 H new ATOM 0 HE2 PHE A 17 2.970 2.371 9.272 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.950 0.958 7.247 1.00 0.00 H new ATOM 240 N PRO A 18 -4.737 4.546 8.412 1.00 0.00 N ATOM 241 CA PRO A 18 -5.225 3.244 7.949 1.00 0.00 C ATOM 242 C PRO A 18 -5.585 3.310 6.450 1.00 0.00 C ATOM 243 O PRO A 18 -6.161 4.289 5.994 1.00 0.00 O ATOM 244 CB PRO A 18 -6.529 3.048 8.742 1.00 0.00 C ATOM 245 CG PRO A 18 -7.033 4.468 9.012 1.00 0.00 C ATOM 246 CD PRO A 18 -5.759 5.314 9.121 1.00 0.00 C ATOM 0 HA PRO A 18 -4.489 2.452 8.087 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -7.257 2.471 8.172 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -6.350 2.507 9.671 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -7.676 4.821 8.206 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -7.619 4.513 9.930 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -5.898 6.297 8.671 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.480 5.476 10.162 1.00 0.00 H new ATOM 254 N PHE A 19 -5.234 2.233 5.723 1.00 0.00 N ATOM 255 CA PHE A 19 -5.617 2.104 4.319 1.00 0.00 C ATOM 256 C PHE A 19 -6.552 0.888 4.245 1.00 0.00 C ATOM 257 O PHE A 19 -6.295 -0.142 4.852 1.00 0.00 O ATOM 258 CB PHE A 19 -4.443 1.950 3.334 1.00 0.00 C ATOM 259 CG PHE A 19 -3.593 0.671 3.557 1.00 0.00 C ATOM 260 CD1 PHE A 19 -2.739 0.573 4.677 1.00 0.00 C ATOM 261 CD2 PHE A 19 -3.593 -0.428 2.663 1.00 0.00 C ATOM 262 CE1 PHE A 19 -1.864 -0.527 4.841 1.00 0.00 C ATOM 263 CE2 PHE A 19 -2.733 -1.503 2.838 1.00 0.00 C ATOM 264 CZ PHE A 19 -1.863 -1.546 3.909 1.00 0.00 C ATOM 0 H PHE A 19 -4.691 1.450 6.087 1.00 0.00 H new ATOM 0 HA PHE A 19 -6.096 3.031 4.004 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -4.835 1.940 2.317 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.796 2.823 3.418 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -2.754 1.353 5.424 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -4.277 -0.429 1.827 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.200 -0.569 5.692 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -2.744 -2.316 2.127 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.181 -2.377 4.018 1.00 0.00 H new ATOM 274 N ARG A 20 -7.658 1.062 3.510 1.00 0.00 N ATOM 275 CA ARG A 20 -8.658 0.004 3.400 1.00 0.00 C ATOM 276 C ARG A 20 -8.372 -0.826 2.141 1.00 0.00 C ATOM 277 O ARG A 20 -8.264 -0.281 1.051 1.00 0.00 O ATOM 278 CB ARG A 20 -10.035 0.706 3.319 1.00 0.00 C ATOM 279 CG ARG A 20 -11.264 -0.167 3.026 1.00 0.00 C ATOM 280 CD ARG A 20 -11.753 -1.013 4.235 1.00 0.00 C ATOM 281 NE ARG A 20 -11.647 -0.274 5.516 1.00 0.00 N ATOM 282 CZ ARG A 20 -12.436 0.783 5.808 1.00 0.00 C ATOM 283 NH1 ARG A 20 -13.328 1.231 4.928 1.00 0.00 N ATOM 284 NH2 ARG A 20 -12.295 1.369 6.991 1.00 0.00 N ATOM 0 H ARG A 20 -7.877 1.913 2.992 1.00 0.00 H new ATOM 0 HA ARG A 20 -8.638 -0.677 4.251 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -10.206 1.220 4.265 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -9.976 1.473 2.546 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -12.080 0.475 2.694 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -11.029 -0.838 2.200 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -12.789 -1.309 4.073 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -11.165 -1.929 4.296 1.00 0.00 H new ATOM 0 HE ARG A 20 -10.954 -0.574 6.201 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -13.422 0.775 4.020 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -13.918 2.030 5.161 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -11.603 1.019 7.654 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -12.878 2.169 7.237 1.00 0.00 H new ATOM 298 N PHE A 21 -8.278 -2.157 2.338 1.00 0.00 N ATOM 299 CA PHE A 21 -8.108 -3.054 1.194 1.00 0.00 C ATOM 300 C PHE A 21 -8.900 -4.325 1.521 1.00 0.00 C ATOM 301 O PHE A 21 -8.915 -4.781 2.657 1.00 0.00 O ATOM 302 CB PHE A 21 -6.625 -3.374 0.929 1.00 0.00 C ATOM 303 CG PHE A 21 -6.418 -4.384 -0.182 1.00 0.00 C ATOM 304 CD1 PHE A 21 -7.148 -4.291 -1.351 1.00 0.00 C ATOM 305 CD2 PHE A 21 -5.503 -5.421 -0.079 1.00 0.00 C ATOM 306 CE1 PHE A 21 -6.972 -5.171 -2.408 1.00 0.00 C ATOM 307 CE2 PHE A 21 -5.312 -6.317 -1.127 1.00 0.00 C ATOM 308 CZ PHE A 21 -6.040 -6.191 -2.299 1.00 0.00 C ATOM 0 H PHE A 21 -8.316 -2.616 3.248 1.00 0.00 H new ATOM 0 HA PHE A 21 -8.474 -2.584 0.281 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.102 -2.452 0.675 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -6.173 -3.755 1.845 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -7.882 -3.505 -1.445 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -4.929 -5.535 0.829 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -7.557 -5.062 -3.309 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -4.592 -7.115 -1.026 1.00 0.00 H new ATOM 0 HZ PHE A 21 -5.883 -6.879 -3.117 1.00 0.00 H new ATOM 318 N GLN A 22 -9.572 -4.856 0.481 1.00 0.00 N ATOM 319 CA GLN A 22 -10.387 -6.061 0.604 1.00 0.00 C ATOM 320 C GLN A 22 -11.558 -5.839 1.592 1.00 0.00 C ATOM 321 O GLN A 22 -12.114 -6.782 2.137 1.00 0.00 O ATOM 322 CB GLN A 22 -9.567 -7.314 1.035 1.00 0.00 C ATOM 323 CG GLN A 22 -8.406 -7.718 0.095 1.00 0.00 C ATOM 324 CD GLN A 22 -7.268 -8.401 0.870 1.00 0.00 C ATOM 325 OE1 GLN A 22 -6.419 -7.751 1.464 1.00 0.00 O ATOM 326 NE2 GLN A 22 -7.274 -9.735 0.807 1.00 0.00 N ATOM 0 H GLN A 22 -9.560 -4.458 -0.458 1.00 0.00 H new ATOM 0 HA GLN A 22 -10.781 -6.259 -0.393 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -9.158 -7.132 2.029 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -10.250 -8.159 1.121 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -8.778 -8.392 -0.677 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -8.022 -6.833 -0.413 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -8.012 -10.218 0.294 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -6.541 -10.271 1.271 1.00 0.00 H new ATOM 335 N GLY A 23 -11.889 -4.547 1.811 1.00 0.00 N ATOM 336 CA GLY A 23 -12.962 -4.228 2.747 1.00 0.00 C ATOM 337 C GLY A 23 -12.513 -4.226 4.222 1.00 0.00 C ATOM 338 O GLY A 23 -13.328 -4.026 5.113 1.00 0.00 O ATOM 0 H GLY A 23 -11.442 -3.745 1.367 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -13.370 -3.248 2.499 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -13.769 -4.950 2.622 1.00 0.00 H new ATOM 342 N THR A 24 -11.197 -4.420 4.453 1.00 0.00 N ATOM 343 CA THR A 24 -10.653 -4.406 5.810 1.00 0.00 C ATOM 344 C THR A 24 -9.621 -3.266 5.933 1.00 0.00 C ATOM 345 O THR A 24 -8.869 -2.990 5.009 1.00 0.00 O ATOM 346 CB THR A 24 -10.029 -5.788 6.072 1.00 0.00 C ATOM 347 OG1 THR A 24 -10.918 -6.822 5.698 1.00 0.00 O ATOM 348 CG2 THR A 24 -9.591 -5.985 7.531 1.00 0.00 C ATOM 0 H THR A 24 -10.506 -4.586 3.721 1.00 0.00 H new ATOM 0 HA THR A 24 -11.426 -4.220 6.556 1.00 0.00 H new ATOM 0 HB THR A 24 -9.132 -5.834 5.455 1.00 0.00 H new ATOM 0 HG1 THR A 24 -10.500 -7.691 5.872 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.159 -6.979 7.650 1.00 0.00 H new ATOM 0 HG22 THR A 24 -8.847 -5.232 7.792 1.00 0.00 H new ATOM 0 HG23 THR A 24 -10.455 -5.884 8.187 1.00 0.00 H new ATOM 356 N SER A 25 -9.649 -2.590 7.104 1.00 0.00 N ATOM 357 CA SER A 25 -8.716 -1.490 7.335 1.00 0.00 C ATOM 358 C SER A 25 -7.394 -2.074 7.852 1.00 0.00 C ATOM 359 O SER A 25 -7.386 -2.903 8.753 1.00 0.00 O ATOM 360 CB SER A 25 -9.310 -0.479 8.327 1.00 0.00 C ATOM 361 OG SER A 25 -10.719 -0.348 8.157 1.00 0.00 O ATOM 0 H SER A 25 -10.289 -2.786 7.874 1.00 0.00 H new ATOM 0 HA SER A 25 -8.531 -0.954 6.404 1.00 0.00 H new ATOM 0 HB2 SER A 25 -9.093 -0.798 9.347 1.00 0.00 H new ATOM 0 HB3 SER A 25 -8.834 0.492 8.188 1.00 0.00 H new ATOM 0 HG SER A 25 -11.111 0.045 8.965 1.00 0.00 H new ATOM 367 N TYR A 26 -6.306 -1.620 7.211 1.00 0.00 N ATOM 368 CA TYR A 26 -4.957 -2.078 7.500 1.00 0.00 C ATOM 369 C TYR A 26 -4.112 -0.871 7.937 1.00 0.00 C ATOM 370 O TYR A 26 -4.171 0.191 7.331 1.00 0.00 O ATOM 371 CB TYR A 26 -4.355 -2.669 6.210 1.00 0.00 C ATOM 372 CG TYR A 26 -5.077 -3.865 5.630 1.00 0.00 C ATOM 373 CD1 TYR A 26 -5.859 -4.712 6.405 1.00 0.00 C ATOM 374 CD2 TYR A 26 -4.944 -4.165 4.278 1.00 0.00 C ATOM 375 CE1 TYR A 26 -6.441 -5.838 5.852 1.00 0.00 C ATOM 376 CE2 TYR A 26 -5.518 -5.307 3.736 1.00 0.00 C ATOM 377 CZ TYR A 26 -6.268 -6.157 4.529 1.00 0.00 C ATOM 378 OH TYR A 26 -6.858 -7.314 4.067 1.00 0.00 O ATOM 0 H TYR A 26 -6.349 -0.918 6.472 1.00 0.00 H new ATOM 0 HA TYR A 26 -4.970 -2.830 8.289 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.326 -1.885 5.453 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -3.323 -2.955 6.412 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -6.014 -4.489 7.450 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -4.384 -3.498 3.639 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -7.045 -6.480 6.475 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -5.378 -5.533 2.689 1.00 0.00 H new ATOM 0 HH TYR A 26 -6.533 -7.509 3.163 1.00 0.00 H new ATOM 388 N ASP A 27 -3.323 -1.102 9.003 1.00 0.00 N ATOM 389 CA ASP A 27 -2.453 -0.063 9.557 1.00 0.00 C ATOM 390 C ASP A 27 -1.005 -0.572 9.619 1.00 0.00 C ATOM 391 O ASP A 27 -0.234 -0.219 10.503 1.00 0.00 O ATOM 392 CB ASP A 27 -2.951 0.318 10.962 1.00 0.00 C ATOM 393 CG ASP A 27 -4.245 1.130 10.868 1.00 0.00 C ATOM 394 OD1 ASP A 27 -5.314 0.529 10.757 1.00 0.00 O ATOM 395 OD2 ASP A 27 -4.166 2.358 10.898 1.00 0.00 O ATOM 0 H ASP A 27 -3.274 -1.996 9.491 1.00 0.00 H new ATOM 0 HA ASP A 27 -2.480 0.819 8.917 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -3.122 -0.583 11.551 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -2.187 0.898 11.481 1.00 0.00 H new ATOM 400 N SER A 28 -0.673 -1.441 8.647 1.00 0.00 N ATOM 401 CA SER A 28 0.662 -2.011 8.644 1.00 0.00 C ATOM 402 C SER A 28 0.938 -2.567 7.242 1.00 0.00 C ATOM 403 O SER A 28 0.040 -2.737 6.425 1.00 0.00 O ATOM 404 CB SER A 28 0.722 -3.121 9.724 1.00 0.00 C ATOM 405 OG SER A 28 -0.341 -4.036 9.484 1.00 0.00 O ATOM 0 H SER A 28 -1.287 -1.746 7.892 1.00 0.00 H new ATOM 0 HA SER A 28 1.423 -1.266 8.878 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.682 -3.636 9.686 1.00 0.00 H new ATOM 0 HB3 SER A 28 0.632 -2.687 10.720 1.00 0.00 H new ATOM 0 HG SER A 28 -0.318 -4.748 10.157 1.00 0.00 H new ATOM 411 N CYS A 29 2.239 -2.835 7.031 1.00 0.00 N ATOM 412 CA CYS A 29 2.720 -3.401 5.776 1.00 0.00 C ATOM 413 C CYS A 29 2.039 -4.756 5.472 1.00 0.00 C ATOM 414 O CYS A 29 2.175 -5.681 6.268 1.00 0.00 O ATOM 415 CB CYS A 29 4.206 -3.678 5.997 1.00 0.00 C ATOM 416 SG CYS A 29 5.159 -2.219 6.484 1.00 0.00 S ATOM 0 H CYS A 29 2.971 -2.665 7.721 1.00 0.00 H new ATOM 0 HA CYS A 29 2.513 -2.719 4.951 1.00 0.00 H new ATOM 0 HB2 CYS A 29 4.313 -4.443 6.766 1.00 0.00 H new ATOM 0 HB3 CYS A 29 4.630 -4.087 5.080 1.00 0.00 H new ATOM 421 N THR A 30 1.337 -4.855 4.319 1.00 0.00 N ATOM 422 CA THR A 30 0.672 -6.112 3.964 1.00 0.00 C ATOM 423 C THR A 30 1.339 -6.665 2.703 1.00 0.00 C ATOM 424 O THR A 30 2.019 -5.954 1.977 1.00 0.00 O ATOM 425 CB THR A 30 -0.845 -5.898 3.744 1.00 0.00 C ATOM 426 OG1 THR A 30 -1.437 -7.172 3.515 1.00 0.00 O ATOM 427 CG2 THR A 30 -1.158 -4.980 2.540 1.00 0.00 C ATOM 0 H THR A 30 1.223 -4.100 3.643 1.00 0.00 H new ATOM 0 HA THR A 30 0.774 -6.827 4.780 1.00 0.00 H new ATOM 0 HB THR A 30 -1.247 -5.409 4.631 1.00 0.00 H new ATOM 0 HG1 THR A 30 -2.401 -7.064 3.374 1.00 0.00 H new ATOM 0 HG21 THR A 30 -2.238 -4.869 2.438 1.00 0.00 H new ATOM 0 HG22 THR A 30 -0.706 -4.001 2.702 1.00 0.00 H new ATOM 0 HG23 THR A 30 -0.751 -5.422 1.630 1.00 0.00 H new ATOM 435 N THR A 31 1.076 -7.961 2.484 1.00 0.00 N ATOM 436 CA THR A 31 1.574 -8.651 1.295 1.00 0.00 C ATOM 437 C THR A 31 0.397 -9.136 0.431 1.00 0.00 C ATOM 438 O THR A 31 0.592 -9.760 -0.604 1.00 0.00 O ATOM 439 CB THR A 31 2.510 -9.816 1.690 1.00 0.00 C ATOM 440 OG1 THR A 31 2.969 -9.594 3.019 1.00 0.00 O ATOM 441 CG2 THR A 31 3.699 -9.909 0.722 1.00 0.00 C ATOM 0 H THR A 31 0.525 -8.546 3.112 1.00 0.00 H new ATOM 0 HA THR A 31 2.161 -7.951 0.700 1.00 0.00 H new ATOM 0 HB THR A 31 1.965 -10.758 1.637 1.00 0.00 H new ATOM 0 HG1 THR A 31 3.563 -10.326 3.286 1.00 0.00 H new ATOM 0 HG21 THR A 31 4.345 -10.735 1.018 1.00 0.00 H new ATOM 0 HG22 THR A 31 3.332 -10.080 -0.290 1.00 0.00 H new ATOM 0 HG23 THR A 31 4.265 -8.978 0.750 1.00 0.00 H new ATOM 449 N GLU A 32 -0.836 -8.828 0.892 1.00 0.00 N ATOM 450 CA GLU A 32 -2.007 -9.273 0.144 1.00 0.00 C ATOM 451 C GLU A 32 -1.989 -8.679 -1.276 1.00 0.00 C ATOM 452 O GLU A 32 -2.103 -7.475 -1.459 1.00 0.00 O ATOM 453 CB GLU A 32 -3.289 -8.847 0.884 1.00 0.00 C ATOM 454 CG GLU A 32 -3.515 -9.609 2.201 1.00 0.00 C ATOM 455 CD GLU A 32 -3.862 -11.078 1.919 1.00 0.00 C ATOM 456 OE1 GLU A 32 -5.037 -11.376 1.710 1.00 0.00 O ATOM 457 OE2 GLU A 32 -2.951 -11.904 1.902 1.00 0.00 O ATOM 0 H GLU A 32 -1.031 -8.297 1.741 1.00 0.00 H new ATOM 0 HA GLU A 32 -1.987 -10.360 0.065 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -3.240 -7.779 1.095 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -4.147 -9.004 0.230 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -2.619 -9.553 2.819 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -4.321 -9.141 2.765 1.00 0.00 H new ATOM 464 N GLY A 33 -1.836 -9.591 -2.255 1.00 0.00 N ATOM 465 CA GLY A 33 -1.828 -9.193 -3.659 1.00 0.00 C ATOM 466 C GLY A 33 -0.441 -9.274 -4.313 1.00 0.00 C ATOM 467 O GLY A 33 -0.343 -9.208 -5.531 1.00 0.00 O ATOM 0 H GLY A 33 -1.719 -10.591 -2.095 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -2.519 -9.829 -4.212 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -2.200 -8.172 -3.741 1.00 0.00 H new ATOM 471 N ARG A 34 0.616 -9.422 -3.484 1.00 0.00 N ATOM 472 CA ARG A 34 1.964 -9.511 -4.091 1.00 0.00 C ATOM 473 C ARG A 34 2.605 -10.862 -3.756 1.00 0.00 C ATOM 474 O ARG A 34 2.712 -11.268 -2.607 1.00 0.00 O ATOM 475 CB ARG A 34 2.873 -8.403 -3.549 1.00 0.00 C ATOM 476 CG ARG A 34 2.366 -7.004 -3.927 1.00 0.00 C ATOM 477 CD ARG A 34 3.486 -5.945 -3.859 1.00 0.00 C ATOM 478 NE ARG A 34 4.294 -6.025 -5.090 1.00 0.00 N ATOM 479 CZ ARG A 34 4.151 -5.160 -6.125 1.00 0.00 C ATOM 480 NH1 ARG A 34 3.237 -4.198 -6.084 1.00 0.00 N ATOM 481 NH2 ARG A 34 4.928 -5.280 -7.192 1.00 0.00 N ATOM 0 H ARG A 34 0.575 -9.479 -2.466 1.00 0.00 H new ATOM 0 HA ARG A 34 1.853 -9.403 -5.170 1.00 0.00 H new ATOM 0 HB2 ARG A 34 2.936 -8.484 -2.464 1.00 0.00 H new ATOM 0 HB3 ARG A 34 3.882 -8.540 -3.938 1.00 0.00 H new ATOM 0 HG2 ARG A 34 1.951 -7.029 -4.935 1.00 0.00 H new ATOM 0 HG3 ARG A 34 1.556 -6.718 -3.256 1.00 0.00 H new ATOM 0 HD2 ARG A 34 3.057 -4.949 -3.754 1.00 0.00 H new ATOM 0 HD3 ARG A 34 4.114 -6.116 -2.984 1.00 0.00 H new ATOM 0 HE ARG A 34 4.992 -6.765 -5.167 1.00 0.00 H new ATOM 0 HH11 ARG A 34 2.633 -4.103 -5.268 1.00 0.00 H new ATOM 0 HH12 ARG A 34 3.139 -3.554 -6.869 1.00 0.00 H new ATOM 0 HH21 ARG A 34 5.629 -6.020 -7.232 1.00 0.00 H new ATOM 0 HH22 ARG A 34 4.825 -4.632 -7.973 1.00 0.00 H new ATOM 495 N THR A 35 3.060 -11.502 -4.843 1.00 0.00 N ATOM 496 CA THR A 35 3.735 -12.787 -4.784 1.00 0.00 C ATOM 497 C THR A 35 5.192 -12.637 -5.265 1.00 0.00 C ATOM 498 O THR A 35 5.838 -13.609 -5.634 1.00 0.00 O ATOM 499 CB THR A 35 2.944 -13.723 -5.710 1.00 0.00 C ATOM 500 OG1 THR A 35 2.641 -12.975 -6.881 1.00 0.00 O ATOM 501 CG2 THR A 35 1.644 -14.195 -5.039 1.00 0.00 C ATOM 0 H THR A 35 2.965 -11.132 -5.789 1.00 0.00 H new ATOM 0 HA THR A 35 3.772 -13.183 -3.769 1.00 0.00 H new ATOM 0 HB THR A 35 3.528 -14.613 -5.942 1.00 0.00 H new ATOM 0 HG1 THR A 35 2.135 -13.536 -7.506 1.00 0.00 H new ATOM 0 HG21 THR A 35 1.104 -14.856 -5.717 1.00 0.00 H new ATOM 0 HG22 THR A 35 1.883 -14.732 -4.121 1.00 0.00 H new ATOM 0 HG23 THR A 35 1.022 -13.331 -4.803 1.00 0.00 H new ATOM 509 N ASP A 36 5.669 -11.372 -5.234 1.00 0.00 N ATOM 510 CA ASP A 36 7.015 -11.045 -5.705 1.00 0.00 C ATOM 511 C ASP A 36 7.992 -10.771 -4.544 1.00 0.00 C ATOM 512 O ASP A 36 9.164 -10.488 -4.762 1.00 0.00 O ATOM 513 CB ASP A 36 6.934 -9.838 -6.659 1.00 0.00 C ATOM 514 CG ASP A 36 6.378 -8.549 -6.028 1.00 0.00 C ATOM 515 OD1 ASP A 36 6.116 -8.504 -4.828 1.00 0.00 O ATOM 516 OD2 ASP A 36 6.205 -7.575 -6.753 1.00 0.00 O ATOM 0 H ASP A 36 5.138 -10.572 -4.888 1.00 0.00 H new ATOM 0 HA ASP A 36 7.412 -11.909 -6.239 1.00 0.00 H new ATOM 0 HB2 ASP A 36 7.931 -9.634 -7.048 1.00 0.00 H new ATOM 0 HB3 ASP A 36 6.309 -10.108 -7.510 1.00 0.00 H new ATOM 521 N GLY A 37 7.464 -10.907 -3.308 1.00 0.00 N ATOM 522 CA GLY A 37 8.302 -10.758 -2.122 1.00 0.00 C ATOM 523 C GLY A 37 8.129 -9.420 -1.404 1.00 0.00 C ATOM 524 O GLY A 37 8.515 -9.284 -0.250 1.00 0.00 O ATOM 0 H GLY A 37 6.484 -11.115 -3.118 1.00 0.00 H new ATOM 0 HA2 GLY A 37 8.075 -11.565 -1.425 1.00 0.00 H new ATOM 0 HA3 GLY A 37 9.347 -10.871 -2.411 1.00 0.00 H new ATOM 528 N TYR A 38 7.573 -8.429 -2.127 1.00 0.00 N ATOM 529 CA TYR A 38 7.489 -7.094 -1.534 1.00 0.00 C ATOM 530 C TYR A 38 6.154 -6.898 -0.809 1.00 0.00 C ATOM 531 O TYR A 38 5.107 -7.393 -1.206 1.00 0.00 O ATOM 532 CB TYR A 38 7.776 -6.032 -2.608 1.00 0.00 C ATOM 533 CG TYR A 38 8.975 -6.462 -3.415 1.00 0.00 C ATOM 534 CD1 TYR A 38 10.202 -6.705 -2.815 1.00 0.00 C ATOM 535 CD2 TYR A 38 8.871 -6.701 -4.773 1.00 0.00 C ATOM 536 CE1 TYR A 38 11.257 -7.220 -3.534 1.00 0.00 C ATOM 537 CE2 TYR A 38 9.922 -7.219 -5.494 1.00 0.00 C ATOM 538 CZ TYR A 38 11.128 -7.496 -4.880 1.00 0.00 C ATOM 539 OH TYR A 38 12.178 -8.046 -5.583 1.00 0.00 O ATOM 0 H TYR A 38 7.196 -8.522 -3.070 1.00 0.00 H new ATOM 0 HA TYR A 38 8.254 -6.980 -0.766 1.00 0.00 H new ATOM 0 HB2 TYR A 38 6.909 -5.909 -3.257 1.00 0.00 H new ATOM 0 HB3 TYR A 38 7.964 -5.065 -2.141 1.00 0.00 H new ATOM 0 HD1 TYR A 38 10.332 -6.486 -1.765 1.00 0.00 H new ATOM 0 HD2 TYR A 38 7.944 -6.476 -5.279 1.00 0.00 H new ATOM 0 HE1 TYR A 38 12.198 -7.410 -3.038 1.00 0.00 H new ATOM 0 HE2 TYR A 38 9.803 -7.411 -6.550 1.00 0.00 H new ATOM 0 HH TYR A 38 11.914 -8.176 -6.518 1.00 0.00 H new ATOM 549 N ARG A 39 6.292 -6.146 0.293 1.00 0.00 N ATOM 550 CA ARG A 39 5.123 -5.807 1.126 1.00 0.00 C ATOM 551 C ARG A 39 4.795 -4.359 0.752 1.00 0.00 C ATOM 552 O ARG A 39 5.696 -3.562 0.522 1.00 0.00 O ATOM 553 CB ARG A 39 5.554 -5.945 2.599 1.00 0.00 C ATOM 554 CG ARG A 39 5.905 -7.399 2.965 1.00 0.00 C ATOM 555 CD ARG A 39 6.292 -7.536 4.453 1.00 0.00 C ATOM 556 NE ARG A 39 5.149 -7.252 5.339 1.00 0.00 N ATOM 557 CZ ARG A 39 4.580 -8.165 6.158 1.00 0.00 C ATOM 558 NH1 ARG A 39 5.005 -9.420 6.189 1.00 0.00 N ATOM 559 NH2 ARG A 39 3.594 -7.808 6.969 1.00 0.00 N ATOM 0 H ARG A 39 7.179 -5.767 0.625 1.00 0.00 H new ATOM 0 HA ARG A 39 4.251 -6.444 0.977 1.00 0.00 H new ATOM 0 HB2 ARG A 39 6.417 -5.306 2.785 1.00 0.00 H new ATOM 0 HB3 ARG A 39 4.751 -5.592 3.246 1.00 0.00 H new ATOM 0 HG2 ARG A 39 5.053 -8.044 2.750 1.00 0.00 H new ATOM 0 HG3 ARG A 39 6.730 -7.742 2.341 1.00 0.00 H new ATOM 0 HD2 ARG A 39 6.658 -8.545 4.643 1.00 0.00 H new ATOM 0 HD3 ARG A 39 7.109 -6.852 4.682 1.00 0.00 H new ATOM 0 HE ARG A 39 4.763 -6.308 5.334 1.00 0.00 H new ATOM 0 HH11 ARG A 39 5.775 -9.713 5.588 1.00 0.00 H new ATOM 0 HH12 ARG A 39 4.562 -10.093 6.814 1.00 0.00 H new ATOM 0 HH21 ARG A 39 3.263 -6.843 6.976 1.00 0.00 H new ATOM 0 HH22 ARG A 39 3.166 -8.498 7.586 1.00 0.00 H new ATOM 573 N TRP A 40 3.487 -4.062 0.647 1.00 0.00 N ATOM 574 CA TRP A 40 3.047 -2.740 0.244 1.00 0.00 C ATOM 575 C TRP A 40 2.125 -2.154 1.322 1.00 0.00 C ATOM 576 O TRP A 40 1.610 -2.854 2.189 1.00 0.00 O ATOM 577 CB TRP A 40 2.362 -2.831 -1.132 1.00 0.00 C ATOM 578 CG TRP A 40 1.089 -3.650 -1.071 1.00 0.00 C ATOM 579 CD1 TRP A 40 1.004 -5.044 -1.160 1.00 0.00 C ATOM 580 CD2 TRP A 40 -0.269 -3.166 -0.948 1.00 0.00 C ATOM 581 NE1 TRP A 40 -0.294 -5.417 -1.115 1.00 0.00 N ATOM 582 CE2 TRP A 40 -1.099 -4.301 -0.988 1.00 0.00 C ATOM 583 CE3 TRP A 40 -0.826 -1.921 -0.812 1.00 0.00 C ATOM 584 CZ2 TRP A 40 -2.451 -4.164 -0.900 1.00 0.00 C ATOM 585 CZ3 TRP A 40 -2.217 -1.772 -0.718 1.00 0.00 C ATOM 586 CH2 TRP A 40 -3.028 -2.904 -0.766 1.00 0.00 C ATOM 0 H TRP A 40 2.733 -4.722 0.836 1.00 0.00 H new ATOM 0 HA TRP A 40 3.897 -2.065 0.145 1.00 0.00 H new ATOM 0 HB2 TRP A 40 2.132 -1.828 -1.491 1.00 0.00 H new ATOM 0 HB3 TRP A 40 3.048 -3.278 -1.851 1.00 0.00 H new ATOM 0 HD1 TRP A 40 1.844 -5.716 -1.250 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -0.630 -6.379 -1.167 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.189 -1.049 -0.777 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -3.081 -5.040 -0.934 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -2.655 -0.791 -0.610 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -4.101 -2.804 -0.699 1.00 0.00 H new ATOM 597 N CYS A 41 1.955 -0.826 1.206 1.00 0.00 N ATOM 598 CA CYS A 41 1.068 -0.071 2.062 1.00 0.00 C ATOM 599 C CYS A 41 0.205 0.776 1.126 1.00 0.00 C ATOM 600 O CYS A 41 0.649 1.182 0.057 1.00 0.00 O ATOM 601 CB CYS A 41 1.891 0.808 3.005 1.00 0.00 C ATOM 602 SG CYS A 41 3.011 1.920 2.103 1.00 0.00 S ATOM 0 H CYS A 41 2.437 -0.258 0.509 1.00 0.00 H new ATOM 0 HA CYS A 41 0.446 -0.714 2.685 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.219 1.399 3.628 1.00 0.00 H new ATOM 0 HB3 CYS A 41 2.472 0.175 3.675 1.00 0.00 H new ATOM 607 N GLY A 42 -1.041 1.020 1.562 1.00 0.00 N ATOM 608 CA GLY A 42 -1.896 1.885 0.766 1.00 0.00 C ATOM 609 C GLY A 42 -1.400 3.318 0.948 1.00 0.00 C ATOM 610 O GLY A 42 -0.753 3.636 1.941 1.00 0.00 O ATOM 0 H GLY A 42 -1.454 0.648 2.417 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.860 1.598 -0.285 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -2.934 1.796 1.085 1.00 0.00 H new ATOM 614 N THR A 43 -1.729 4.153 -0.050 1.00 0.00 N ATOM 615 CA THR A 43 -1.321 5.552 0.026 1.00 0.00 C ATOM 616 C THR A 43 -2.516 6.477 -0.215 1.00 0.00 C ATOM 617 O THR A 43 -2.394 7.600 -0.685 1.00 0.00 O ATOM 618 CB THR A 43 -0.132 5.774 -0.914 1.00 0.00 C ATOM 619 OG1 THR A 43 -0.225 4.976 -2.080 1.00 0.00 O ATOM 620 CG2 THR A 43 1.168 5.397 -0.189 1.00 0.00 C ATOM 0 H THR A 43 -2.255 3.893 -0.884 1.00 0.00 H new ATOM 0 HA THR A 43 -0.975 5.807 1.028 1.00 0.00 H new ATOM 0 HB THR A 43 -0.137 6.825 -1.203 1.00 0.00 H new ATOM 0 HG1 THR A 43 -1.166 4.772 -2.262 1.00 0.00 H new ATOM 0 HG21 THR A 43 2.015 5.554 -0.856 1.00 0.00 H new ATOM 0 HG22 THR A 43 1.284 6.020 0.698 1.00 0.00 H new ATOM 0 HG23 THR A 43 1.129 4.349 0.107 1.00 0.00 H new ATOM 628 N THR A 44 -3.670 5.913 0.162 1.00 0.00 N ATOM 629 CA THR A 44 -4.959 6.566 0.078 1.00 0.00 C ATOM 630 C THR A 44 -5.775 5.908 1.195 1.00 0.00 C ATOM 631 O THR A 44 -5.434 4.817 1.640 1.00 0.00 O ATOM 632 CB THR A 44 -5.559 6.347 -1.327 1.00 0.00 C ATOM 633 OG1 THR A 44 -5.451 4.977 -1.688 1.00 0.00 O ATOM 634 CG2 THR A 44 -4.814 7.137 -2.408 1.00 0.00 C ATOM 0 H THR A 44 -3.722 4.968 0.541 1.00 0.00 H new ATOM 0 HA THR A 44 -4.926 7.648 0.208 1.00 0.00 H new ATOM 0 HB THR A 44 -6.595 6.681 -1.273 1.00 0.00 H new ATOM 0 HG1 THR A 44 -6.296 4.520 -1.495 1.00 0.00 H new ATOM 0 HG21 THR A 44 -5.274 6.949 -3.378 1.00 0.00 H new ATOM 0 HG22 THR A 44 -4.866 8.202 -2.182 1.00 0.00 H new ATOM 0 HG23 THR A 44 -3.771 6.823 -2.434 1.00 0.00 H new ATOM 642 N GLU A 45 -6.838 6.611 1.636 1.00 0.00 N ATOM 643 CA GLU A 45 -7.667 6.089 2.722 1.00 0.00 C ATOM 644 C GLU A 45 -8.259 4.717 2.334 1.00 0.00 C ATOM 645 O GLU A 45 -8.325 3.782 3.124 1.00 0.00 O ATOM 646 CB GLU A 45 -8.761 7.125 3.042 1.00 0.00 C ATOM 647 CG GLU A 45 -9.685 6.661 4.171 1.00 0.00 C ATOM 648 CD GLU A 45 -10.746 7.727 4.476 1.00 0.00 C ATOM 649 OE1 GLU A 45 -10.407 8.731 5.099 1.00 0.00 O ATOM 650 OE2 GLU A 45 -11.897 7.541 4.083 1.00 0.00 O ATOM 0 H GLU A 45 -7.131 7.515 1.265 1.00 0.00 H new ATOM 0 HA GLU A 45 -7.067 5.929 3.618 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -8.294 8.069 3.322 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -9.352 7.315 2.146 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -10.171 5.727 3.889 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -9.099 6.457 5.067 1.00 0.00 H new ATOM 657 N ASP A 46 -8.660 4.669 1.050 1.00 0.00 N ATOM 658 CA ASP A 46 -9.196 3.440 0.473 1.00 0.00 C ATOM 659 C ASP A 46 -8.308 3.076 -0.716 1.00 0.00 C ATOM 660 O ASP A 46 -7.918 3.929 -1.502 1.00 0.00 O ATOM 661 CB ASP A 46 -10.694 3.579 0.129 1.00 0.00 C ATOM 662 CG ASP A 46 -11.294 2.216 -0.235 1.00 0.00 C ATOM 663 OD1 ASP A 46 -10.934 1.685 -1.282 1.00 0.00 O ATOM 664 OD2 ASP A 46 -12.105 1.701 0.531 1.00 0.00 O ATOM 0 H ASP A 46 -8.621 5.460 0.407 1.00 0.00 H new ATOM 0 HA ASP A 46 -9.170 2.619 1.190 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -11.230 4.003 0.978 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -10.819 4.271 -0.704 1.00 0.00 H new ATOM 669 N TYR A 47 -7.958 1.784 -0.770 1.00 0.00 N ATOM 670 CA TYR A 47 -7.080 1.300 -1.830 1.00 0.00 C ATOM 671 C TYR A 47 -7.886 0.675 -2.968 1.00 0.00 C ATOM 672 O TYR A 47 -7.548 0.860 -4.132 1.00 0.00 O ATOM 673 CB TYR A 47 -6.086 0.271 -1.276 1.00 0.00 C ATOM 674 CG TYR A 47 -5.243 -0.287 -2.389 1.00 0.00 C ATOM 675 CD1 TYR A 47 -4.249 0.479 -2.976 1.00 0.00 C ATOM 676 CD2 TYR A 47 -5.464 -1.570 -2.870 1.00 0.00 C ATOM 677 CE1 TYR A 47 -3.482 -0.041 -4.002 1.00 0.00 C ATOM 678 CE2 TYR A 47 -4.675 -2.104 -3.873 1.00 0.00 C ATOM 679 CZ TYR A 47 -3.673 -1.336 -4.447 1.00 0.00 C ATOM 680 OH TYR A 47 -2.861 -1.824 -5.450 1.00 0.00 O ATOM 0 H TYR A 47 -8.264 1.073 -0.106 1.00 0.00 H new ATOM 0 HA TYR A 47 -6.530 2.155 -2.222 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -5.448 0.738 -0.526 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -6.625 -0.535 -0.779 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -4.072 1.487 -2.631 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -6.266 -2.162 -2.454 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -2.723 0.573 -4.463 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -4.839 -3.117 -4.209 1.00 0.00 H new ATOM 0 HH TYR A 47 -2.034 -1.300 -5.485 1.00 0.00 H new ATOM 690 N ASP A 48 -8.939 -0.086 -2.601 1.00 0.00 N ATOM 691 CA ASP A 48 -9.708 -0.777 -3.630 1.00 0.00 C ATOM 692 C ASP A 48 -10.206 0.234 -4.693 1.00 0.00 C ATOM 693 O ASP A 48 -10.193 -0.008 -5.898 1.00 0.00 O ATOM 694 CB ASP A 48 -10.908 -1.547 -3.015 1.00 0.00 C ATOM 695 CG ASP A 48 -10.489 -2.671 -2.043 1.00 0.00 C ATOM 696 OD1 ASP A 48 -10.014 -3.708 -2.499 1.00 0.00 O ATOM 697 OD2 ASP A 48 -10.652 -2.520 -0.833 1.00 0.00 O ATOM 0 H ASP A 48 -9.257 -0.228 -1.642 1.00 0.00 H new ATOM 0 HA ASP A 48 -9.053 -1.505 -4.109 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -11.549 -0.841 -2.487 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -11.504 -1.978 -3.820 1.00 0.00 H new ATOM 702 N ARG A 49 -10.638 1.390 -4.158 1.00 0.00 N ATOM 703 CA ARG A 49 -11.136 2.492 -4.960 1.00 0.00 C ATOM 704 C ARG A 49 -10.005 3.189 -5.761 1.00 0.00 C ATOM 705 O ARG A 49 -10.017 3.145 -6.987 1.00 0.00 O ATOM 706 CB ARG A 49 -11.915 3.434 -4.024 1.00 0.00 C ATOM 707 CG ARG A 49 -12.459 4.719 -4.673 1.00 0.00 C ATOM 708 CD ARG A 49 -11.615 5.970 -4.334 1.00 0.00 C ATOM 709 NE ARG A 49 -12.465 7.012 -3.767 1.00 0.00 N ATOM 710 CZ ARG A 49 -11.974 8.159 -3.239 1.00 0.00 C ATOM 711 NH1 ARG A 49 -10.669 8.398 -3.198 1.00 0.00 N ATOM 712 NH2 ARG A 49 -12.822 9.060 -2.748 1.00 0.00 N ATOM 0 H ARG A 49 -10.646 1.574 -3.155 1.00 0.00 H new ATOM 0 HA ARG A 49 -11.815 2.130 -5.732 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -12.752 2.882 -3.597 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -11.263 3.715 -3.196 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -12.488 4.589 -5.755 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -13.486 4.880 -4.344 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -10.829 5.707 -3.626 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -11.123 6.341 -5.233 1.00 0.00 H new ATOM 0 HE ARG A 49 -13.475 6.870 -3.768 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -10.013 7.711 -3.569 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -10.322 9.269 -2.796 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -13.826 8.882 -2.773 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -12.468 9.928 -2.347 1.00 0.00 H new ATOM 726 N ASP A 50 -9.067 3.833 -5.034 1.00 0.00 N ATOM 727 CA ASP A 50 -8.017 4.634 -5.678 1.00 0.00 C ATOM 728 C ASP A 50 -6.962 3.825 -6.469 1.00 0.00 C ATOM 729 O ASP A 50 -6.605 4.184 -7.583 1.00 0.00 O ATOM 730 CB ASP A 50 -7.327 5.518 -4.624 1.00 0.00 C ATOM 731 CG ASP A 50 -8.290 6.586 -4.084 1.00 0.00 C ATOM 732 OD1 ASP A 50 -8.790 7.387 -4.868 1.00 0.00 O ATOM 733 OD2 ASP A 50 -8.565 6.629 -2.889 1.00 0.00 O ATOM 0 H ASP A 50 -9.019 3.812 -4.015 1.00 0.00 H new ATOM 0 HA ASP A 50 -8.526 5.239 -6.428 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -6.969 4.898 -3.802 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -6.454 6.000 -5.064 1.00 0.00 H new ATOM 738 N LYS A 51 -6.460 2.753 -5.828 1.00 0.00 N ATOM 739 CA LYS A 51 -5.463 1.835 -6.404 1.00 0.00 C ATOM 740 C LYS A 51 -4.032 2.390 -6.422 1.00 0.00 C ATOM 741 O LYS A 51 -3.204 1.955 -7.217 1.00 0.00 O ATOM 742 CB LYS A 51 -5.822 1.305 -7.794 1.00 0.00 C ATOM 743 CG LYS A 51 -7.289 0.769 -7.808 1.00 0.00 C ATOM 744 CD LYS A 51 -8.015 1.396 -8.990 1.00 0.00 C ATOM 745 CE LYS A 51 -9.357 0.747 -9.334 1.00 0.00 C ATOM 746 NZ LYS A 51 -10.330 0.956 -8.271 1.00 0.00 N ATOM 0 H LYS A 51 -6.741 2.498 -4.881 1.00 0.00 H new ATOM 0 HA LYS A 51 -5.490 0.996 -5.709 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -5.711 2.098 -8.533 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -5.134 0.508 -8.076 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -7.296 -0.318 -7.891 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -7.794 1.020 -6.875 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -8.182 2.452 -8.778 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -7.367 1.345 -9.865 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -9.738 1.164 -10.266 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -9.216 -0.322 -9.497 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -11.265 0.626 -8.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -10.041 0.423 -7.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -10.380 1.969 -8.041 1.00 0.00 H new ATOM 760 N LYS A 52 -3.764 3.346 -5.511 1.00 0.00 N ATOM 761 CA LYS A 52 -2.412 3.898 -5.455 1.00 0.00 C ATOM 762 C LYS A 52 -1.755 3.396 -4.160 1.00 0.00 C ATOM 763 O LYS A 52 -2.288 3.578 -3.067 1.00 0.00 O ATOM 764 CB LYS A 52 -2.430 5.439 -5.486 1.00 0.00 C ATOM 765 CG LYS A 52 -2.911 6.023 -6.830 1.00 0.00 C ATOM 766 CD LYS A 52 -1.781 6.335 -7.832 1.00 0.00 C ATOM 767 CE LYS A 52 -0.966 7.595 -7.479 1.00 0.00 C ATOM 768 NZ LYS A 52 -1.752 8.827 -7.399 1.00 0.00 N ATOM 0 H LYS A 52 -4.430 3.730 -4.841 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.846 3.570 -6.327 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -3.078 5.803 -4.688 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -1.427 5.810 -5.276 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -3.604 5.319 -7.291 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -3.470 6.938 -6.635 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -1.107 5.480 -7.883 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -2.213 6.460 -8.825 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -0.469 7.434 -6.522 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -0.184 7.727 -8.226 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -1.143 9.642 -7.615 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -2.532 8.786 -8.086 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -2.140 8.929 -6.440 1.00 0.00 H new ATOM 782 N TYR A 53 -0.600 2.726 -4.351 1.00 0.00 N ATOM 783 CA TYR A 53 0.129 2.113 -3.259 1.00 0.00 C ATOM 784 C TYR A 53 1.601 2.537 -3.273 1.00 0.00 C ATOM 785 O TYR A 53 2.136 3.155 -4.189 1.00 0.00 O ATOM 786 CB TYR A 53 0.015 0.578 -3.314 1.00 0.00 C ATOM 787 CG TYR A 53 0.777 -0.036 -4.458 1.00 0.00 C ATOM 788 CD1 TYR A 53 0.229 -0.118 -5.731 1.00 0.00 C ATOM 789 CD2 TYR A 53 2.048 -0.548 -4.241 1.00 0.00 C ATOM 790 CE1 TYR A 53 0.917 -0.755 -6.756 1.00 0.00 C ATOM 791 CE2 TYR A 53 2.741 -1.179 -5.258 1.00 0.00 C ATOM 792 CZ TYR A 53 2.172 -1.304 -6.514 1.00 0.00 C ATOM 793 OH TYR A 53 2.864 -1.997 -7.493 1.00 0.00 O ATOM 0 H TYR A 53 -0.162 2.604 -5.264 1.00 0.00 H new ATOM 0 HA TYR A 53 -0.319 2.459 -2.327 1.00 0.00 H new ATOM 0 HB2 TYR A 53 0.382 0.160 -2.377 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -1.036 0.302 -3.397 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -0.740 0.317 -5.926 1.00 0.00 H new ATOM 0 HD2 TYR A 53 2.502 -0.453 -3.266 1.00 0.00 H new ATOM 0 HE1 TYR A 53 0.478 -0.824 -7.740 1.00 0.00 H new ATOM 0 HE2 TYR A 53 3.728 -1.575 -5.072 1.00 0.00 H new ATOM 0 HH TYR A 53 3.828 -1.905 -7.340 1.00 0.00 H new ATOM 803 N GLY A 54 2.193 2.122 -2.153 1.00 0.00 N ATOM 804 CA GLY A 54 3.581 2.389 -1.830 1.00 0.00 C ATOM 805 C GLY A 54 4.183 1.083 -1.277 1.00 0.00 C ATOM 806 O GLY A 54 3.466 0.103 -1.112 1.00 0.00 O ATOM 0 H GLY A 54 1.707 1.582 -1.437 1.00 0.00 H new ATOM 0 HA2 GLY A 54 4.125 2.718 -2.715 1.00 0.00 H new ATOM 0 HA3 GLY A 54 3.657 3.189 -1.094 1.00 0.00 H new ATOM 810 N PHE A 55 5.515 1.083 -1.043 1.00 0.00 N ATOM 811 CA PHE A 55 6.205 -0.123 -0.581 1.00 0.00 C ATOM 812 C PHE A 55 6.455 0.098 0.908 1.00 0.00 C ATOM 813 O PHE A 55 6.683 1.217 1.343 1.00 0.00 O ATOM 814 CB PHE A 55 7.541 -0.409 -1.306 1.00 0.00 C ATOM 815 CG PHE A 55 7.350 -0.990 -2.688 1.00 0.00 C ATOM 816 CD1 PHE A 55 6.580 -0.340 -3.644 1.00 0.00 C ATOM 817 CD2 PHE A 55 7.944 -2.200 -3.040 1.00 0.00 C ATOM 818 CE1 PHE A 55 6.404 -0.869 -4.912 1.00 0.00 C ATOM 819 CE2 PHE A 55 7.768 -2.737 -4.307 1.00 0.00 C ATOM 820 CZ PHE A 55 6.998 -2.074 -5.250 1.00 0.00 C ATOM 0 H PHE A 55 6.118 1.896 -1.167 1.00 0.00 H new ATOM 0 HA PHE A 55 5.586 -0.995 -0.794 1.00 0.00 H new ATOM 0 HB2 PHE A 55 8.112 0.516 -1.383 1.00 0.00 H new ATOM 0 HB3 PHE A 55 8.133 -1.100 -0.706 1.00 0.00 H new ATOM 0 HD1 PHE A 55 6.108 0.599 -3.393 1.00 0.00 H new ATOM 0 HD2 PHE A 55 8.549 -2.727 -2.317 1.00 0.00 H new ATOM 0 HE1 PHE A 55 5.803 -0.341 -5.638 1.00 0.00 H new ATOM 0 HE2 PHE A 55 8.234 -3.678 -4.560 1.00 0.00 H new ATOM 0 HZ PHE A 55 6.863 -2.492 -6.237 1.00 0.00 H new ATOM 830 N CYS A 56 6.333 -1.018 1.641 1.00 0.00 N ATOM 831 CA CYS A 56 6.414 -0.977 3.109 1.00 0.00 C ATOM 832 C CYS A 56 7.472 -2.022 3.500 1.00 0.00 C ATOM 833 O CYS A 56 7.687 -2.970 2.755 1.00 0.00 O ATOM 834 CB CYS A 56 5.021 -1.458 3.598 1.00 0.00 C ATOM 835 SG CYS A 56 4.465 -0.809 5.195 1.00 0.00 S ATOM 0 H CYS A 56 6.180 -1.947 1.249 1.00 0.00 H new ATOM 0 HA CYS A 56 6.668 -0.000 3.521 1.00 0.00 H new ATOM 0 HB2 CYS A 56 4.282 -1.190 2.843 1.00 0.00 H new ATOM 0 HB3 CYS A 56 5.036 -2.546 3.657 1.00 0.00 H new ATOM 840 N PRO A 57 8.136 -1.838 4.674 1.00 0.00 N ATOM 841 CA PRO A 57 9.094 -2.838 5.143 1.00 0.00 C ATOM 842 C PRO A 57 8.333 -3.986 5.862 1.00 0.00 C ATOM 843 O PRO A 57 7.426 -4.577 5.290 1.00 0.00 O ATOM 844 CB PRO A 57 10.026 -1.986 6.019 1.00 0.00 C ATOM 845 CG PRO A 57 9.104 -0.927 6.626 1.00 0.00 C ATOM 846 CD PRO A 57 8.056 -0.652 5.537 1.00 0.00 C ATOM 0 HA PRO A 57 9.668 -3.370 4.384 1.00 0.00 H new ATOM 0 HB2 PRO A 57 10.506 -2.587 6.792 1.00 0.00 H new ATOM 0 HB3 PRO A 57 10.822 -1.531 5.429 1.00 0.00 H new ATOM 0 HG2 PRO A 57 8.637 -1.287 7.543 1.00 0.00 H new ATOM 0 HG3 PRO A 57 9.655 -0.022 6.883 1.00 0.00 H new ATOM 0 HD2 PRO A 57 7.059 -0.531 5.961 1.00 0.00 H new ATOM 0 HD3 PRO A 57 8.281 0.261 4.986 1.00 0.00 H new ATOM 854 N GLU A 58 8.740 -4.252 7.128 1.00 0.00 N ATOM 855 CA GLU A 58 8.144 -5.338 7.948 1.00 0.00 C ATOM 856 C GLU A 58 8.555 -6.708 7.367 1.00 0.00 C ATOM 857 O GLU A 58 9.199 -6.816 6.331 1.00 0.00 O ATOM 858 CB GLU A 58 6.617 -5.138 8.052 1.00 0.00 C ATOM 859 CG GLU A 58 5.868 -6.021 9.061 1.00 0.00 C ATOM 860 CD GLU A 58 6.534 -6.058 10.444 1.00 0.00 C ATOM 861 OE1 GLU A 58 6.434 -5.077 11.174 1.00 0.00 O ATOM 862 OE2 GLU A 58 7.165 -7.069 10.759 1.00 0.00 O ATOM 0 H GLU A 58 9.477 -3.731 7.603 1.00 0.00 H new ATOM 0 HA GLU A 58 8.526 -5.306 8.969 1.00 0.00 H new ATOM 0 HB2 GLU A 58 6.428 -4.095 8.308 1.00 0.00 H new ATOM 0 HB3 GLU A 58 6.185 -5.308 7.066 1.00 0.00 H new ATOM 0 HG2 GLU A 58 4.847 -5.655 9.166 1.00 0.00 H new ATOM 0 HG3 GLU A 58 5.804 -7.036 8.669 1.00 0.00 H new ATOM 869 N THR A 59 8.160 -7.738 8.125 1.00 0.00 N ATOM 870 CA THR A 59 8.454 -9.123 7.802 1.00 0.00 C ATOM 871 C THR A 59 7.260 -10.014 8.189 1.00 0.00 C ATOM 872 O THR A 59 6.928 -10.945 7.461 1.00 0.00 O ATOM 873 CB THR A 59 9.785 -9.536 8.474 1.00 0.00 C ATOM 874 OG1 THR A 59 10.113 -10.901 8.280 1.00 0.00 O ATOM 875 CG2 THR A 59 9.804 -9.292 9.990 1.00 0.00 C ATOM 0 H THR A 59 7.623 -7.624 8.985 1.00 0.00 H new ATOM 0 HA THR A 59 8.593 -9.251 6.728 1.00 0.00 H new ATOM 0 HB THR A 59 10.517 -8.898 7.980 1.00 0.00 H new ATOM 0 HG1 THR A 59 10.963 -11.100 8.726 1.00 0.00 H new ATOM 0 HG21 THR A 59 10.766 -9.604 10.397 1.00 0.00 H new ATOM 0 HG22 THR A 59 9.652 -8.231 10.190 1.00 0.00 H new ATOM 0 HG23 THR A 59 9.007 -9.868 10.461 1.00 0.00 H new ATOM 883 N ALA A 60 6.625 -9.670 9.331 1.00 0.00 N ATOM 884 CA ALA A 60 5.465 -10.411 9.817 1.00 0.00 C ATOM 885 C ALA A 60 4.183 -9.890 9.131 1.00 0.00 C ATOM 886 O ALA A 60 3.714 -8.807 9.465 1.00 0.00 O ATOM 887 CB ALA A 60 5.384 -10.248 11.340 1.00 0.00 C ATOM 888 OXT ALA A 60 3.668 -10.549 8.232 1.00 0.00 O ATOM 0 H ALA A 60 6.902 -8.887 9.923 1.00 0.00 H new ATOM 0 HA ALA A 60 5.563 -11.470 9.577 1.00 0.00 H new ATOM 0 HB1 ALA A 60 4.522 -10.796 11.719 1.00 0.00 H new ATOM 0 HB2 ALA A 60 6.293 -10.640 11.797 1.00 0.00 H new ATOM 0 HB3 ALA A 60 5.280 -9.192 11.588 1.00 0.00 H new TER 894 ALA A 60