USER MOD reduce.3.24.130724 H: found=0, std=0, add=400, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 402 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: B 120 HIS : +bothHN:sc= 2.25 K(o=3.1,f=-12!) USER MOD Set 1.2: B 123 GLN : amide:sc= 0.895 K(o=3.1,f=-4.4!) USER MOD Set 2.1: A 120 HIS : +bothHN:sc= 2.3 K(o=3.2,f=-13!) USER MOD Set 2.2: A 123 GLN : amide:sc= 0.904 K(o=3.2,f=-4.3!) USER MOD Single : A 108 MET CE :methyl -162:sc= -0.11 (180deg=-0.566) USER MOD Single : A 111 LYS NZ :NH3+ -150:sc= 1.06 (180deg=-0.241) USER MOD Single : A 113 SER OG : rot 90:sc= 1.19 USER MOD Single : A 117 SER OG : rot -106:sc= 1.28 USER MOD Single : A 119 THR OG1 : rot 180:sc= 0 USER MOD Single : A 122 MET CE :methyl 176:sc= -6.18! (180deg=-6.36!) USER MOD Single : A 126 THR OG1 : rot 68:sc= 1.2 USER MOD Single : B 108 MET CE :methyl -164:sc= -0.127 (180deg=-0.615) USER MOD Single : B 111 LYS NZ :NH3+ -149:sc= 1.05 (180deg=-0.193) USER MOD Single : B 113 SER OG : rot 89:sc= 1.2 USER MOD Single : B 117 SER OG : rot -81:sc= 1.24 USER MOD Single : B 119 THR OG1 : rot 180:sc= 0 USER MOD Single : B 122 MET CE :methyl 179:sc= -6.02! (180deg=-6.02!) USER MOD Single : B 126 THR OG1 : rot 64:sc= 1.23 USER MOD ----------------------------------------------------------------- ATOM 87 N LEU A 104 -13.079 2.461 0.554 1.00 2.70 N ATOM 88 CA LEU A 104 -12.644 2.210 1.923 1.00 2.55 C ATOM 89 C LEU A 104 -12.714 0.717 2.303 1.00 2.53 C ATOM 90 O LEU A 104 -11.710 0.151 2.736 1.00 2.25 O ATOM 91 CB LEU A 104 -13.487 3.065 2.877 1.00 2.85 C ATOM 92 CG LEU A 104 -13.190 2.916 4.367 1.00 2.83 C ATOM 93 CD1 LEU A 104 -11.726 3.206 4.655 1.00 2.46 C ATOM 94 CD2 LEU A 104 -14.089 3.853 5.157 1.00 3.18 C ATOM 0 HA LEU A 104 -11.594 2.490 2.006 1.00 2.55 H new ATOM 0 HB2 LEU A 104 -13.353 4.112 2.605 1.00 2.85 H new ATOM 0 HB3 LEU A 104 -14.537 2.825 2.713 1.00 2.85 H new ATOM 0 HG LEU A 104 -13.391 1.888 4.670 1.00 2.83 H new ATOM 0 HD11 LEU A 104 -11.536 3.094 5.722 1.00 2.46 H new ATOM 0 HD12 LEU A 104 -11.101 2.507 4.100 1.00 2.46 H new ATOM 0 HD13 LEU A 104 -11.490 4.225 4.349 1.00 2.46 H new ATOM 0 HD21 LEU A 104 -13.878 3.748 6.221 1.00 3.18 H new ATOM 0 HD22 LEU A 104 -13.902 4.882 4.850 1.00 3.18 H new ATOM 0 HD23 LEU A 104 -15.133 3.602 4.967 1.00 3.18 H new ATOM 106 N PRO A 105 -13.883 0.046 2.156 1.00 2.88 N ATOM 107 CA PRO A 105 -14.020 -1.382 2.483 1.00 2.95 C ATOM 108 C PRO A 105 -13.106 -2.264 1.635 1.00 2.65 C ATOM 109 O PRO A 105 -12.698 -3.341 2.066 1.00 2.62 O ATOM 110 CB PRO A 105 -15.492 -1.690 2.187 1.00 3.43 C ATOM 111 CG PRO A 105 -15.888 -0.631 1.227 1.00 3.51 C ATOM 112 CD PRO A 105 -15.162 0.596 1.684 1.00 3.28 C ATOM 0 HA PRO A 105 -13.734 -1.586 3.515 1.00 2.95 H new ATOM 0 HB2 PRO A 105 -15.614 -2.685 1.758 1.00 3.43 H new ATOM 0 HB3 PRO A 105 -16.098 -1.656 3.092 1.00 3.43 H new ATOM 0 HG2 PRO A 105 -15.609 -0.898 0.208 1.00 3.51 H new ATOM 0 HG3 PRO A 105 -16.967 -0.476 1.232 1.00 3.51 H new ATOM 0 HD2 PRO A 105 -15.023 1.311 0.874 1.00 3.28 H new ATOM 0 HD3 PRO A 105 -15.699 1.114 2.478 1.00 3.28 H new ATOM 120 N GLU A 106 -12.791 -1.814 0.430 1.00 2.53 N ATOM 121 CA GLU A 106 -11.846 -2.528 -0.409 1.00 2.35 C ATOM 122 C GLU A 106 -10.485 -2.572 0.265 1.00 1.89 C ATOM 123 O GLU A 106 -9.832 -3.613 0.321 1.00 1.84 O ATOM 124 CB GLU A 106 -11.717 -1.853 -1.770 1.00 2.43 C ATOM 125 CG GLU A 106 -13.022 -1.795 -2.545 1.00 2.88 C ATOM 126 CD GLU A 106 -12.825 -1.944 -4.041 1.00 3.32 C ATOM 127 OE1 GLU A 106 -13.556 -2.746 -4.658 1.00 3.62 O ATOM 128 OE2 GLU A 106 -11.929 -1.276 -4.600 1.00 3.70 O ATOM 0 H GLU A 106 -13.173 -0.964 0.015 1.00 2.53 H new ATOM 0 HA GLU A 106 -12.215 -3.543 -0.554 1.00 2.35 H new ATOM 0 HB2 GLU A 106 -11.342 -0.839 -1.630 1.00 2.43 H new ATOM 0 HB3 GLU A 106 -10.975 -2.388 -2.363 1.00 2.43 H new ATOM 0 HG2 GLU A 106 -13.685 -2.584 -2.190 1.00 2.88 H new ATOM 0 HG3 GLU A 106 -13.518 -0.846 -2.341 1.00 2.88 H new ATOM 135 N LEU A 107 -10.081 -1.426 0.795 1.00 1.63 N ATOM 136 CA LEU A 107 -8.809 -1.310 1.487 1.00 1.23 C ATOM 137 C LEU A 107 -8.778 -2.207 2.715 1.00 1.08 C ATOM 138 O LEU A 107 -7.809 -2.919 2.942 1.00 0.96 O ATOM 139 CB LEU A 107 -8.570 0.131 1.926 1.00 1.21 C ATOM 140 CG LEU A 107 -8.416 1.145 0.803 1.00 1.32 C ATOM 141 CD1 LEU A 107 -8.480 2.553 1.365 1.00 1.42 C ATOM 142 CD2 LEU A 107 -7.104 0.924 0.074 1.00 1.20 C ATOM 0 H LEU A 107 -10.620 -0.561 0.758 1.00 1.63 H new ATOM 0 HA LEU A 107 -8.026 -1.618 0.794 1.00 1.23 H new ATOM 0 HB2 LEU A 107 -9.401 0.441 2.559 1.00 1.21 H new ATOM 0 HB3 LEU A 107 -7.671 0.160 2.542 1.00 1.21 H new ATOM 0 HG LEU A 107 -9.232 1.014 0.092 1.00 1.32 H new ATOM 0 HD11 LEU A 107 -8.369 3.274 0.555 1.00 1.42 H new ATOM 0 HD12 LEU A 107 -9.441 2.705 1.857 1.00 1.42 H new ATOM 0 HD13 LEU A 107 -7.676 2.693 2.088 1.00 1.42 H new ATOM 0 HD21 LEU A 107 -7.005 1.656 -0.728 1.00 1.20 H new ATOM 0 HD22 LEU A 107 -6.276 1.038 0.773 1.00 1.20 H new ATOM 0 HD23 LEU A 107 -7.087 -0.081 -0.348 1.00 1.20 H new ATOM 154 N MET A 108 -9.859 -2.180 3.488 1.00 1.27 N ATOM 155 CA MET A 108 -9.944 -2.969 4.716 1.00 1.26 C ATOM 156 C MET A 108 -9.922 -4.466 4.411 1.00 1.17 C ATOM 157 O MET A 108 -9.333 -5.243 5.157 1.00 1.13 O ATOM 158 CB MET A 108 -11.199 -2.593 5.526 1.00 1.64 C ATOM 159 CG MET A 108 -12.513 -3.100 4.958 1.00 1.96 C ATOM 160 SD MET A 108 -13.948 -2.478 5.857 1.00 2.39 S ATOM 161 CE MET A 108 -13.612 -3.097 7.505 1.00 2.67 C ATOM 0 H MET A 108 -10.689 -1.621 3.288 1.00 1.27 H new ATOM 0 HA MET A 108 -9.068 -2.738 5.322 1.00 1.26 H new ATOM 0 HB2 MET A 108 -11.087 -2.979 6.539 1.00 1.64 H new ATOM 0 HB3 MET A 108 -11.250 -1.507 5.603 1.00 1.64 H new ATOM 0 HG2 MET A 108 -12.589 -2.805 3.912 1.00 1.96 H new ATOM 0 HG3 MET A 108 -12.518 -4.190 4.983 1.00 1.96 H new ATOM 0 HE1 MET A 108 -14.529 -3.081 8.094 1.00 2.67 H new ATOM 0 HE2 MET A 108 -13.240 -4.119 7.441 1.00 2.67 H new ATOM 0 HE3 MET A 108 -12.862 -2.467 7.984 1.00 2.67 H new ATOM 171 N ALA A 109 -10.542 -4.866 3.305 1.00 1.27 N ATOM 172 CA ALA A 109 -10.568 -6.274 2.930 1.00 1.30 C ATOM 173 C ALA A 109 -9.180 -6.753 2.508 1.00 0.99 C ATOM 174 O ALA A 109 -8.730 -7.816 2.935 1.00 1.01 O ATOM 175 CB ALA A 109 -11.591 -6.524 1.831 1.00 1.60 C ATOM 0 H ALA A 109 -11.028 -4.243 2.660 1.00 1.27 H new ATOM 0 HA ALA A 109 -10.868 -6.851 3.805 1.00 1.30 H new ATOM 0 HB1 ALA A 109 -11.592 -7.582 1.568 1.00 1.60 H new ATOM 0 HB2 ALA A 109 -12.582 -6.237 2.184 1.00 1.60 H new ATOM 0 HB3 ALA A 109 -11.333 -5.932 0.953 1.00 1.60 H new ATOM 181 N GLU A 110 -8.512 -5.962 1.677 1.00 0.80 N ATOM 182 CA GLU A 110 -7.145 -6.289 1.270 1.00 0.62 C ATOM 183 C GLU A 110 -6.221 -6.224 2.490 1.00 0.45 C ATOM 184 O GLU A 110 -5.352 -7.066 2.683 1.00 0.55 O ATOM 185 CB GLU A 110 -6.651 -5.319 0.191 1.00 0.56 C ATOM 186 CG GLU A 110 -7.425 -5.396 -1.118 1.00 0.60 C ATOM 187 CD GLU A 110 -6.885 -4.444 -2.170 1.00 0.83 C ATOM 188 OE1 GLU A 110 -5.666 -4.204 -2.182 1.00 1.49 O ATOM 189 OE2 GLU A 110 -7.674 -3.945 -3.003 1.00 1.48 O ATOM 0 H GLU A 110 -8.885 -5.102 1.275 1.00 0.80 H new ATOM 0 HA GLU A 110 -7.135 -7.297 0.855 1.00 0.62 H new ATOM 0 HB2 GLU A 110 -6.712 -4.302 0.577 1.00 0.56 H new ATOM 0 HB3 GLU A 110 -5.599 -5.521 -0.009 1.00 0.56 H new ATOM 0 HG2 GLU A 110 -7.385 -6.416 -1.501 1.00 0.60 H new ATOM 0 HG3 GLU A 110 -8.474 -5.167 -0.930 1.00 0.60 H new ATOM 196 N LYS A 111 -6.466 -5.211 3.302 1.00 0.41 N ATOM 197 CA LYS A 111 -5.687 -5.026 4.527 1.00 0.46 C ATOM 198 C LYS A 111 -5.771 -6.251 5.437 1.00 0.47 C ATOM 199 O LYS A 111 -4.756 -6.815 5.832 1.00 0.52 O ATOM 200 CB LYS A 111 -6.168 -3.784 5.279 1.00 0.63 C ATOM 201 CG LYS A 111 -5.805 -3.778 6.753 1.00 0.79 C ATOM 202 CD LYS A 111 -6.430 -2.593 7.465 1.00 0.89 C ATOM 203 CE LYS A 111 -6.331 -2.719 8.975 1.00 1.15 C ATOM 204 NZ LYS A 111 -6.812 -4.039 9.460 1.00 1.89 N ATOM 0 H LYS A 111 -7.188 -4.508 3.144 1.00 0.41 H new ATOM 0 HA LYS A 111 -4.645 -4.892 4.238 1.00 0.46 H new ATOM 0 HB2 LYS A 111 -5.743 -2.898 4.807 1.00 0.63 H new ATOM 0 HB3 LYS A 111 -7.251 -3.709 5.181 1.00 0.63 H new ATOM 0 HG2 LYS A 111 -6.142 -4.705 7.218 1.00 0.79 H new ATOM 0 HG3 LYS A 111 -4.721 -3.742 6.864 1.00 0.79 H new ATOM 0 HD2 LYS A 111 -5.936 -1.676 7.145 1.00 0.89 H new ATOM 0 HD3 LYS A 111 -7.478 -2.508 7.176 1.00 0.89 H new ATOM 0 HE2 LYS A 111 -5.295 -2.576 9.283 1.00 1.15 H new ATOM 0 HE3 LYS A 111 -6.915 -1.927 9.443 1.00 1.15 H new ATOM 0 HZ1 LYS A 111 -7.206 -3.935 10.417 1.00 1.89 H new ATOM 0 HZ2 LYS A 111 -7.549 -4.397 8.819 1.00 1.89 H new ATOM 0 HZ3 LYS A 111 -6.018 -4.710 9.484 1.00 1.89 H new ATOM 218 N ASP A 112 -6.979 -6.677 5.743 1.00 0.49 N ATOM 219 CA ASP A 112 -7.176 -7.756 6.702 1.00 0.58 C ATOM 220 C ASP A 112 -6.857 -9.124 6.102 1.00 0.53 C ATOM 221 O ASP A 112 -6.780 -10.122 6.819 1.00 0.63 O ATOM 222 CB ASP A 112 -8.600 -7.726 7.247 1.00 0.72 C ATOM 223 CG ASP A 112 -8.722 -6.875 8.496 1.00 2.65 C ATOM 224 OD1 ASP A 112 -8.706 -5.633 8.384 1.00 3.03 O ATOM 225 OD2 ASP A 112 -8.839 -7.447 9.600 1.00 3.08 O ATOM 0 H ASP A 112 -7.839 -6.298 5.346 1.00 0.49 H new ATOM 0 HA ASP A 112 -6.478 -7.596 7.523 1.00 0.58 H new ATOM 0 HB2 ASP A 112 -9.272 -7.340 6.480 1.00 0.72 H new ATOM 0 HB3 ASP A 112 -8.922 -8.743 7.470 1.00 0.72 H new ATOM 230 N SER A 113 -6.649 -9.169 4.794 1.00 0.44 N ATOM 231 CA SER A 113 -6.325 -10.420 4.119 1.00 0.43 C ATOM 232 C SER A 113 -4.838 -10.504 3.783 1.00 0.35 C ATOM 233 O SER A 113 -4.293 -11.596 3.610 1.00 0.40 O ATOM 234 CB SER A 113 -7.156 -10.563 2.846 1.00 0.44 C ATOM 235 OG SER A 113 -8.543 -10.527 3.139 1.00 0.55 O ATOM 0 H SER A 113 -6.698 -8.357 4.179 1.00 0.44 H new ATOM 0 HA SER A 113 -6.564 -11.237 4.800 1.00 0.43 H new ATOM 0 HB2 SER A 113 -6.906 -9.760 2.152 1.00 0.44 H new ATOM 0 HB3 SER A 113 -6.910 -11.502 2.350 1.00 0.44 H new ATOM 0 HG SER A 113 -8.860 -9.600 3.108 1.00 0.55 H new ATOM 241 N LEU A 114 -4.190 -9.350 3.697 1.00 0.27 N ATOM 242 CA LEU A 114 -2.787 -9.274 3.309 1.00 0.23 C ATOM 243 C LEU A 114 -1.900 -9.848 4.410 1.00 0.27 C ATOM 244 O LEU A 114 -2.194 -9.697 5.599 1.00 0.31 O ATOM 245 CB LEU A 114 -2.417 -7.816 3.039 1.00 0.17 C ATOM 246 CG LEU A 114 -1.230 -7.586 2.099 1.00 0.14 C ATOM 247 CD1 LEU A 114 -1.642 -7.791 0.649 1.00 0.14 C ATOM 248 CD2 LEU A 114 -0.672 -6.191 2.286 1.00 0.16 C ATOM 0 H LEU A 114 -4.618 -8.445 3.893 1.00 0.27 H new ATOM 0 HA LEU A 114 -2.632 -9.861 2.404 1.00 0.23 H new ATOM 0 HB2 LEU A 114 -3.289 -7.312 2.621 1.00 0.17 H new ATOM 0 HB3 LEU A 114 -2.198 -7.335 3.992 1.00 0.17 H new ATOM 0 HG LEU A 114 -0.456 -8.313 2.346 1.00 0.14 H new ATOM 0 HD11 LEU A 114 -0.783 -7.622 -0.001 1.00 0.14 H new ATOM 0 HD12 LEU A 114 -2.004 -8.810 0.514 1.00 0.14 H new ATOM 0 HD13 LEU A 114 -2.434 -7.087 0.393 1.00 0.14 H new ATOM 0 HD21 LEU A 114 0.171 -6.043 1.611 1.00 0.16 H new ATOM 0 HD22 LEU A 114 -1.447 -5.457 2.066 1.00 0.16 H new ATOM 0 HD23 LEU A 114 -0.338 -6.068 3.316 1.00 0.16 H new ATOM 260 N ASP A 115 -0.830 -10.522 4.007 1.00 0.29 N ATOM 261 CA ASP A 115 0.091 -11.143 4.957 1.00 0.34 C ATOM 262 C ASP A 115 1.008 -10.091 5.589 1.00 0.33 C ATOM 263 O ASP A 115 1.563 -9.239 4.895 1.00 0.29 O ATOM 264 CB ASP A 115 0.923 -12.226 4.261 1.00 0.37 C ATOM 265 CG ASP A 115 1.696 -13.085 5.245 1.00 0.49 C ATOM 266 OD1 ASP A 115 2.787 -12.665 5.681 1.00 1.23 O ATOM 267 OD2 ASP A 115 1.220 -14.186 5.580 1.00 1.21 O ATOM 0 H ASP A 115 -0.576 -10.654 3.028 1.00 0.29 H new ATOM 0 HA ASP A 115 -0.495 -11.607 5.750 1.00 0.34 H new ATOM 0 HB2 ASP A 115 0.265 -12.861 3.668 1.00 0.37 H new ATOM 0 HB3 ASP A 115 1.620 -11.755 3.568 1.00 0.37 H new ATOM 272 N PRO A 116 1.183 -10.156 6.922 1.00 0.41 N ATOM 273 CA PRO A 116 1.955 -9.172 7.697 1.00 0.46 C ATOM 274 C PRO A 116 3.432 -9.105 7.314 1.00 0.42 C ATOM 275 O PRO A 116 4.128 -8.159 7.690 1.00 0.47 O ATOM 276 CB PRO A 116 1.811 -9.656 9.144 1.00 0.55 C ATOM 277 CG PRO A 116 1.498 -11.102 9.016 1.00 0.55 C ATOM 278 CD PRO A 116 0.638 -11.211 7.793 1.00 0.50 C ATOM 0 HA PRO A 116 1.582 -8.164 7.518 1.00 0.46 H new ATOM 0 HB2 PRO A 116 2.728 -9.496 9.710 1.00 0.55 H new ATOM 0 HB3 PRO A 116 1.017 -9.121 9.665 1.00 0.55 H new ATOM 0 HG2 PRO A 116 2.407 -11.694 8.912 1.00 0.55 H new ATOM 0 HG3 PRO A 116 0.976 -11.472 9.899 1.00 0.55 H new ATOM 0 HD2 PRO A 116 0.712 -12.196 7.332 1.00 0.50 H new ATOM 0 HD3 PRO A 116 -0.415 -11.044 8.021 1.00 0.50 H new ATOM 286 N SER A 117 3.922 -10.118 6.599 1.00 0.36 N ATOM 287 CA SER A 117 5.318 -10.136 6.169 1.00 0.37 C ATOM 288 C SER A 117 5.618 -8.957 5.244 1.00 0.38 C ATOM 289 O SER A 117 6.775 -8.558 5.077 1.00 0.56 O ATOM 290 CB SER A 117 5.648 -11.449 5.463 1.00 0.37 C ATOM 291 OG SER A 117 4.762 -11.692 4.387 1.00 1.30 O ATOM 0 H SER A 117 3.377 -10.930 6.308 1.00 0.36 H new ATOM 0 HA SER A 117 5.943 -10.048 7.058 1.00 0.37 H new ATOM 0 HB2 SER A 117 6.673 -11.418 5.093 1.00 0.37 H new ATOM 0 HB3 SER A 117 5.592 -12.272 6.176 1.00 0.37 H new ATOM 0 HG SER A 117 4.128 -12.396 4.638 1.00 1.30 H new ATOM 297 N PHE A 118 4.572 -8.413 4.641 1.00 0.28 N ATOM 298 CA PHE A 118 4.693 -7.227 3.812 1.00 0.32 C ATOM 299 C PHE A 118 4.386 -6.000 4.653 1.00 0.44 C ATOM 300 O PHE A 118 3.262 -5.500 4.657 1.00 0.94 O ATOM 301 CB PHE A 118 3.732 -7.295 2.626 1.00 0.27 C ATOM 302 CG PHE A 118 3.878 -8.532 1.790 1.00 0.23 C ATOM 303 CD1 PHE A 118 4.572 -8.494 0.594 1.00 1.22 C ATOM 304 CD2 PHE A 118 3.309 -9.729 2.193 1.00 1.21 C ATOM 305 CE1 PHE A 118 4.692 -9.624 -0.186 1.00 1.21 C ATOM 306 CE2 PHE A 118 3.429 -10.864 1.421 1.00 1.23 C ATOM 307 CZ PHE A 118 4.122 -10.814 0.227 1.00 0.28 C ATOM 0 H PHE A 118 3.623 -8.779 4.712 1.00 0.28 H new ATOM 0 HA PHE A 118 5.710 -7.168 3.424 1.00 0.32 H new ATOM 0 HB2 PHE A 118 2.709 -7.239 2.997 1.00 0.27 H new ATOM 0 HB3 PHE A 118 3.890 -6.421 1.994 1.00 0.27 H new ATOM 0 HD1 PHE A 118 5.025 -7.569 0.268 1.00 1.22 H new ATOM 0 HD2 PHE A 118 2.764 -9.773 3.124 1.00 1.21 H new ATOM 0 HE1 PHE A 118 5.232 -9.580 -1.120 1.00 1.21 H new ATOM 0 HE2 PHE A 118 2.982 -11.791 1.749 1.00 1.23 H new ATOM 0 HZ PHE A 118 4.218 -11.701 -0.382 1.00 0.28 H new ATOM 317 N THR A 119 5.397 -5.532 5.370 1.00 0.39 N ATOM 318 CA THR A 119 5.244 -4.433 6.307 1.00 0.39 C ATOM 319 C THR A 119 4.682 -3.183 5.639 1.00 0.42 C ATOM 320 O THR A 119 3.661 -2.650 6.068 1.00 0.45 O ATOM 321 CB THR A 119 6.590 -4.082 6.963 1.00 0.44 C ATOM 322 OG1 THR A 119 7.142 -5.247 7.590 1.00 0.48 O ATOM 323 CG2 THR A 119 6.418 -2.971 7.991 1.00 0.45 C ATOM 0 H THR A 119 6.345 -5.904 5.317 1.00 0.39 H new ATOM 0 HA THR A 119 4.537 -4.769 7.066 1.00 0.39 H new ATOM 0 HB THR A 119 7.271 -3.730 6.188 1.00 0.44 H new ATOM 0 HG1 THR A 119 8.000 -5.020 8.005 1.00 0.48 H new ATOM 0 HG21 THR A 119 7.383 -2.740 8.442 1.00 0.45 H new ATOM 0 HG22 THR A 119 6.023 -2.081 7.502 1.00 0.45 H new ATOM 0 HG23 THR A 119 5.724 -3.297 8.766 1.00 0.45 H new ATOM 331 N HIS A 120 5.345 -2.722 4.594 1.00 0.44 N ATOM 332 CA HIS A 120 4.978 -1.470 3.959 1.00 0.51 C ATOM 333 C HIS A 120 3.651 -1.588 3.218 1.00 0.47 C ATOM 334 O HIS A 120 2.846 -0.661 3.236 1.00 0.57 O ATOM 335 CB HIS A 120 6.086 -1.002 3.029 1.00 0.60 C ATOM 336 CG HIS A 120 7.369 -0.716 3.747 1.00 0.92 C ATOM 337 ND1 HIS A 120 7.449 0.101 4.857 1.00 1.09 N ATOM 338 CD2 HIS A 120 8.622 -1.176 3.532 1.00 1.19 C ATOM 339 CE1 HIS A 120 8.698 0.134 5.286 1.00 1.40 C ATOM 340 NE2 HIS A 120 9.428 -0.632 4.501 1.00 1.47 N ATOM 0 H HIS A 120 6.141 -3.196 4.167 1.00 0.44 H new ATOM 0 HA HIS A 120 4.846 -0.721 4.740 1.00 0.51 H new ATOM 0 HB2 HIS A 120 6.263 -1.764 2.270 1.00 0.60 H new ATOM 0 HB3 HIS A 120 5.759 -0.102 2.507 1.00 0.60 H new ATOM 0 HD1 HIS A 120 6.667 0.601 5.280 1.00 1.09 H new ATOM 0 HD2 HIS A 120 8.931 -1.847 2.744 1.00 1.19 H new ATOM 0 HE1 HIS A 120 9.059 0.694 6.136 1.00 1.40 H new ATOM 0 HE2 HIS A 120 10.430 -0.795 4.598 1.00 1.47 H new ATOM 349 N ALA A 121 3.430 -2.725 2.573 1.00 0.37 N ATOM 350 CA ALA A 121 2.159 -2.997 1.906 1.00 0.34 C ATOM 351 C ALA A 121 1.014 -2.940 2.904 1.00 0.38 C ATOM 352 O ALA A 121 -0.048 -2.378 2.634 1.00 0.47 O ATOM 353 CB ALA A 121 2.201 -4.355 1.228 1.00 0.27 C ATOM 0 H ALA A 121 4.115 -3.477 2.496 1.00 0.37 H new ATOM 0 HA ALA A 121 1.995 -2.233 1.146 1.00 0.34 H new ATOM 0 HB1 ALA A 121 1.248 -4.545 0.735 1.00 0.27 H new ATOM 0 HB2 ALA A 121 3.001 -4.368 0.488 1.00 0.27 H new ATOM 0 HB3 ALA A 121 2.384 -5.129 1.974 1.00 0.27 H new ATOM 359 N MET A 122 1.265 -3.504 4.070 1.00 0.35 N ATOM 360 CA MET A 122 0.301 -3.503 5.154 1.00 0.34 C ATOM 361 C MET A 122 0.146 -2.104 5.736 1.00 0.39 C ATOM 362 O MET A 122 -0.956 -1.669 6.077 1.00 0.41 O ATOM 363 CB MET A 122 0.749 -4.485 6.237 1.00 0.37 C ATOM 364 CG MET A 122 0.394 -5.931 5.945 1.00 0.38 C ATOM 365 SD MET A 122 -1.235 -6.394 6.569 1.00 0.49 S ATOM 366 CE MET A 122 -2.284 -5.198 5.749 1.00 0.63 C ATOM 0 H MET A 122 2.142 -3.975 4.292 1.00 0.35 H new ATOM 0 HA MET A 122 -0.668 -3.815 4.765 1.00 0.34 H new ATOM 0 HB2 MET A 122 1.829 -4.405 6.361 1.00 0.37 H new ATOM 0 HB3 MET A 122 0.297 -4.195 7.185 1.00 0.37 H new ATOM 0 HG2 MET A 122 0.426 -6.097 4.868 1.00 0.38 H new ATOM 0 HG3 MET A 122 1.147 -6.582 6.390 1.00 0.38 H new ATOM 0 HE1 MET A 122 -3.327 -5.407 5.984 1.00 0.63 H new ATOM 0 HE2 MET A 122 -2.029 -4.195 6.091 1.00 0.63 H new ATOM 0 HE3 MET A 122 -2.135 -5.262 4.671 1.00 0.63 H new ATOM 376 N GLN A 123 1.262 -1.405 5.826 1.00 0.44 N ATOM 377 CA GLN A 123 1.293 -0.060 6.373 1.00 0.53 C ATOM 378 C GLN A 123 0.582 0.938 5.456 1.00 0.54 C ATOM 379 O GLN A 123 -0.198 1.765 5.928 1.00 0.62 O ATOM 380 CB GLN A 123 2.744 0.334 6.654 1.00 0.65 C ATOM 381 CG GLN A 123 3.016 1.825 6.715 1.00 0.83 C ATOM 382 CD GLN A 123 4.501 2.115 6.697 1.00 1.12 C ATOM 383 OE1 GLN A 123 5.284 1.374 6.093 1.00 1.60 O ATOM 384 NE2 GLN A 123 4.908 3.185 7.356 1.00 1.76 N ATOM 0 H GLN A 123 2.172 -1.752 5.523 1.00 0.44 H new ATOM 0 HA GLN A 123 0.743 -0.040 7.314 1.00 0.53 H new ATOM 0 HB2 GLN A 123 3.046 -0.112 7.602 1.00 0.65 H new ATOM 0 HB3 GLN A 123 3.377 -0.102 5.881 1.00 0.65 H new ATOM 0 HG2 GLN A 123 2.537 2.319 5.870 1.00 0.83 H new ATOM 0 HG3 GLN A 123 2.573 2.241 7.620 1.00 0.83 H new ATOM 0 HE21 GLN A 123 4.231 3.772 7.843 1.00 1.76 H new ATOM 0 HE22 GLN A 123 5.899 3.424 7.378 1.00 1.76 H new ATOM 393 N LEU A 124 0.825 0.853 4.156 1.00 0.49 N ATOM 394 CA LEU A 124 0.210 1.783 3.217 1.00 0.50 C ATOM 395 C LEU A 124 -1.301 1.566 3.144 1.00 0.45 C ATOM 396 O LEU A 124 -2.068 2.523 3.020 1.00 0.52 O ATOM 397 CB LEU A 124 0.872 1.673 1.844 1.00 0.50 C ATOM 398 CG LEU A 124 2.352 2.064 1.824 1.00 0.56 C ATOM 399 CD1 LEU A 124 3.015 1.591 0.539 1.00 0.49 C ATOM 400 CD2 LEU A 124 2.505 3.570 1.979 1.00 0.83 C ATOM 0 H LEU A 124 1.437 0.157 3.729 1.00 0.49 H new ATOM 0 HA LEU A 124 0.369 2.799 3.577 1.00 0.50 H new ATOM 0 HB2 LEU A 124 0.775 0.647 1.488 1.00 0.50 H new ATOM 0 HB3 LEU A 124 0.331 2.307 1.141 1.00 0.50 H new ATOM 0 HG LEU A 124 2.847 1.577 2.664 1.00 0.56 H new ATOM 0 HD11 LEU A 124 4.066 1.879 0.545 1.00 0.49 H new ATOM 0 HD12 LEU A 124 2.936 0.506 0.467 1.00 0.49 H new ATOM 0 HD13 LEU A 124 2.518 2.049 -0.317 1.00 0.49 H new ATOM 0 HD21 LEU A 124 3.563 3.832 1.963 1.00 0.83 H new ATOM 0 HD22 LEU A 124 1.994 4.074 1.159 1.00 0.83 H new ATOM 0 HD23 LEU A 124 2.068 3.885 2.927 1.00 0.83 H new ATOM 412 N LEU A 125 -1.719 0.304 3.245 1.00 0.37 N ATOM 413 CA LEU A 125 -3.142 -0.035 3.293 1.00 0.35 C ATOM 414 C LEU A 125 -3.766 0.573 4.534 1.00 0.46 C ATOM 415 O LEU A 125 -4.885 1.073 4.498 1.00 0.52 O ATOM 416 CB LEU A 125 -3.344 -1.552 3.327 1.00 0.28 C ATOM 417 CG LEU A 125 -3.306 -2.261 1.979 1.00 0.25 C ATOM 418 CD1 LEU A 125 -3.261 -3.760 2.200 1.00 0.21 C ATOM 419 CD2 LEU A 125 -4.524 -1.890 1.145 1.00 0.33 C ATOM 0 H LEU A 125 -1.093 -0.500 3.295 1.00 0.37 H new ATOM 0 HA LEU A 125 -3.618 0.363 2.397 1.00 0.35 H new ATOM 0 HB2 LEU A 125 -2.575 -1.987 3.966 1.00 0.28 H new ATOM 0 HB3 LEU A 125 -4.305 -1.760 3.798 1.00 0.28 H new ATOM 0 HG LEU A 125 -2.414 -1.947 1.438 1.00 0.25 H new ATOM 0 HD11 LEU A 125 -3.234 -4.269 1.237 1.00 0.21 H new ATOM 0 HD12 LEU A 125 -2.369 -4.017 2.772 1.00 0.21 H new ATOM 0 HD13 LEU A 125 -4.148 -4.073 2.751 1.00 0.21 H new ATOM 0 HD21 LEU A 125 -4.479 -2.406 0.186 1.00 0.33 H new ATOM 0 HD22 LEU A 125 -5.430 -2.185 1.674 1.00 0.33 H new ATOM 0 HD23 LEU A 125 -4.536 -0.813 0.977 1.00 0.33 H new ATOM 431 N THR A 126 -3.011 0.547 5.617 1.00 0.55 N ATOM 432 CA THR A 126 -3.507 1.056 6.879 1.00 0.74 C ATOM 433 C THR A 126 -3.704 2.569 6.803 1.00 0.92 C ATOM 434 O THR A 126 -4.754 3.095 7.173 1.00 1.07 O ATOM 435 CB THR A 126 -2.541 0.714 8.032 1.00 0.81 C ATOM 436 OG1 THR A 126 -2.417 -0.709 8.160 1.00 0.86 O ATOM 437 CG2 THR A 126 -3.023 1.312 9.346 1.00 0.91 C ATOM 0 H THR A 126 -2.059 0.181 5.647 1.00 0.55 H new ATOM 0 HA THR A 126 -4.467 0.579 7.077 1.00 0.74 H new ATOM 0 HB THR A 126 -1.567 1.144 7.799 1.00 0.81 H new ATOM 0 HG1 THR A 126 -1.948 -1.068 7.378 1.00 0.86 H new ATOM 0 HG21 THR A 126 -2.323 1.055 10.141 1.00 0.91 H new ATOM 0 HG22 THR A 126 -3.083 2.396 9.252 1.00 0.91 H new ATOM 0 HG23 THR A 126 -4.008 0.914 9.587 1.00 0.91 H new ATOM 445 N ALA A 127 -2.695 3.246 6.273 1.00 0.96 N ATOM 446 CA ALA A 127 -2.685 4.701 6.210 1.00 1.09 C ATOM 447 C ALA A 127 -3.823 5.259 5.360 1.00 1.18 C ATOM 448 O ALA A 127 -4.489 6.213 5.761 1.00 1.38 O ATOM 449 CB ALA A 127 -1.349 5.175 5.675 1.00 1.18 C ATOM 0 H ALA A 127 -1.865 2.805 5.877 1.00 0.96 H new ATOM 0 HA ALA A 127 -2.836 5.075 7.222 1.00 1.09 H new ATOM 0 HB1 ALA A 127 -1.342 6.264 5.628 1.00 1.18 H new ATOM 0 HB2 ALA A 127 -0.551 4.835 6.335 1.00 1.18 H new ATOM 0 HB3 ALA A 127 -1.192 4.768 4.676 1.00 1.18 H new ATOM 455 N GLU A 128 -4.039 4.665 4.186 1.00 1.13 N ATOM 456 CA GLU A 128 -5.094 5.123 3.281 1.00 1.31 C ATOM 457 C GLU A 128 -6.460 4.960 3.938 1.00 1.38 C ATOM 458 O GLU A 128 -7.357 5.781 3.756 1.00 1.61 O ATOM 459 CB GLU A 128 -5.051 4.342 1.969 1.00 1.35 C ATOM 460 CG GLU A 128 -5.925 4.925 0.867 1.00 1.47 C ATOM 461 CD GLU A 128 -5.414 6.251 0.325 1.00 1.46 C ATOM 462 OE1 GLU A 128 -4.190 6.489 0.366 1.00 2.02 O ATOM 463 OE2 GLU A 128 -6.240 7.052 -0.169 1.00 1.95 O ATOM 0 H GLU A 128 -3.501 3.870 3.841 1.00 1.13 H new ATOM 0 HA GLU A 128 -4.927 6.178 3.065 1.00 1.31 H new ATOM 0 HB2 GLU A 128 -4.020 4.302 1.617 1.00 1.35 H new ATOM 0 HB3 GLU A 128 -5.363 3.315 2.160 1.00 1.35 H new ATOM 0 HG2 GLU A 128 -5.990 4.208 0.049 1.00 1.47 H new ATOM 0 HG3 GLU A 128 -6.936 5.064 1.251 1.00 1.47 H new ATOM 470 N ILE A 129 -6.600 3.900 4.722 1.00 1.24 N ATOM 471 CA ILE A 129 -7.826 3.671 5.469 1.00 1.42 C ATOM 472 C ILE A 129 -8.026 4.754 6.525 1.00 1.64 C ATOM 473 O ILE A 129 -9.132 5.278 6.692 1.00 1.92 O ATOM 474 CB ILE A 129 -7.826 2.278 6.127 1.00 1.32 C ATOM 475 CG1 ILE A 129 -7.901 1.212 5.041 1.00 1.14 C ATOM 476 CG2 ILE A 129 -8.982 2.131 7.108 1.00 1.59 C ATOM 477 CD1 ILE A 129 -7.735 -0.192 5.558 1.00 1.01 C ATOM 0 H ILE A 129 -5.882 3.188 4.856 1.00 1.24 H new ATOM 0 HA ILE A 129 -8.656 3.714 4.764 1.00 1.42 H new ATOM 0 HB ILE A 129 -6.903 2.155 6.693 1.00 1.32 H new ATOM 0 HG12 ILE A 129 -8.862 1.291 4.532 1.00 1.14 H new ATOM 0 HG13 ILE A 129 -7.129 1.409 4.297 1.00 1.14 H new ATOM 0 HG21 ILE A 129 -8.955 1.138 7.556 1.00 1.59 H new ATOM 0 HG22 ILE A 129 -8.893 2.884 7.891 1.00 1.59 H new ATOM 0 HG23 ILE A 129 -9.926 2.266 6.580 1.00 1.59 H new ATOM 0 HD11 ILE A 129 -7.800 -0.895 4.728 1.00 1.01 H new ATOM 0 HD12 ILE A 129 -6.763 -0.289 6.041 1.00 1.01 H new ATOM 0 HD13 ILE A 129 -8.522 -0.409 6.280 1.00 1.01 H new ATOM 679 N LEU B 104 13.085 2.223 -0.360 1.00 2.70 N ATOM 680 CA LEU B 104 12.651 1.988 -1.730 1.00 2.55 C ATOM 681 C LEU B 104 12.694 0.497 -2.118 1.00 2.53 C ATOM 682 O LEU B 104 11.678 -0.047 -2.556 1.00 2.25 O ATOM 683 CB LEU B 104 13.511 2.832 -2.676 1.00 2.85 C ATOM 684 CG LEU B 104 13.209 2.705 -4.167 1.00 2.83 C ATOM 685 CD1 LEU B 104 11.752 3.022 -4.455 1.00 2.46 C ATOM 686 CD2 LEU B 104 14.125 3.630 -4.952 1.00 3.18 C ATOM 0 HA LEU B 104 11.607 2.288 -1.814 1.00 2.55 H new ATOM 0 HB2 LEU B 104 13.402 3.879 -2.394 1.00 2.85 H new ATOM 0 HB3 LEU B 104 14.556 2.566 -2.516 1.00 2.85 H new ATOM 0 HG LEU B 104 13.391 1.676 -4.476 1.00 2.83 H new ATOM 0 HD11 LEU B 104 11.563 2.924 -5.524 1.00 2.46 H new ATOM 0 HD12 LEU B 104 11.114 2.328 -3.909 1.00 2.46 H new ATOM 0 HD13 LEU B 104 11.532 4.042 -4.139 1.00 2.46 H new ATOM 0 HD21 LEU B 104 13.909 3.539 -6.016 1.00 3.18 H new ATOM 0 HD22 LEU B 104 13.960 4.660 -4.635 1.00 3.18 H new ATOM 0 HD23 LEU B 104 15.164 3.356 -4.768 1.00 3.18 H new ATOM 698 N PRO B 105 13.849 -0.197 -1.976 1.00 2.88 N ATOM 699 CA PRO B 105 13.959 -1.623 -2.315 1.00 2.95 C ATOM 700 C PRO B 105 13.028 -2.493 -1.477 1.00 2.65 C ATOM 701 O PRO B 105 12.596 -3.558 -1.919 1.00 2.62 O ATOM 702 CB PRO B 105 15.425 -1.960 -2.022 1.00 3.43 C ATOM 703 CG PRO B 105 15.840 -0.918 -1.052 1.00 3.51 C ATOM 704 CD PRO B 105 15.138 0.326 -1.501 1.00 3.28 C ATOM 0 HA PRO B 105 13.670 -1.814 -3.349 1.00 2.95 H new ATOM 0 HB2 PRO B 105 15.529 -2.961 -1.603 1.00 3.43 H new ATOM 0 HB3 PRO B 105 16.031 -1.928 -2.927 1.00 3.43 H new ATOM 0 HG2 PRO B 105 15.554 -1.188 -0.035 1.00 3.51 H new ATOM 0 HG3 PRO B 105 16.922 -0.784 -1.054 1.00 3.51 H new ATOM 0 HD2 PRO B 105 15.012 1.039 -0.686 1.00 3.28 H new ATOM 0 HD3 PRO B 105 15.685 0.839 -2.292 1.00 3.28 H new ATOM 712 N GLU B 106 12.719 -2.048 -0.268 1.00 2.53 N ATOM 713 CA GLU B 106 11.763 -2.753 0.563 1.00 2.35 C ATOM 714 C GLU B 106 10.401 -2.765 -0.115 1.00 1.89 C ATOM 715 O GLU B 106 9.730 -3.794 -0.186 1.00 1.84 O ATOM 716 CB GLU B 106 11.644 -2.085 1.928 1.00 2.43 C ATOM 717 CG GLU B 106 12.945 -2.058 2.711 1.00 2.88 C ATOM 718 CD GLU B 106 12.729 -2.209 4.205 1.00 3.33 C ATOM 719 OE1 GLU B 106 13.415 -3.044 4.828 1.00 3.62 O ATOM 720 OE2 GLU B 106 11.856 -1.509 4.761 1.00 3.71 O ATOM 0 H GLU B 106 13.115 -1.208 0.154 1.00 2.53 H new ATOM 0 HA GLU B 106 12.113 -3.776 0.701 1.00 2.35 H new ATOM 0 HB2 GLU B 106 11.291 -1.063 1.793 1.00 2.43 H new ATOM 0 HB3 GLU B 106 10.889 -2.608 2.514 1.00 2.43 H new ATOM 0 HG2 GLU B 106 13.594 -2.860 2.358 1.00 2.88 H new ATOM 0 HG3 GLU B 106 13.463 -1.119 2.515 1.00 2.88 H new ATOM 727 N LEU B 107 10.021 -1.607 -0.636 1.00 1.63 N ATOM 728 CA LEU B 107 8.751 -1.461 -1.326 1.00 1.23 C ATOM 729 C LEU B 107 8.705 -2.349 -2.562 1.00 1.08 C ATOM 730 O LEU B 107 7.725 -3.042 -2.797 1.00 0.96 O ATOM 731 CB LEU B 107 8.538 -0.013 -1.752 1.00 1.21 C ATOM 732 CG LEU B 107 8.403 0.996 -0.621 1.00 1.31 C ATOM 733 CD1 LEU B 107 8.492 2.406 -1.173 1.00 1.42 C ATOM 734 CD2 LEU B 107 7.087 0.797 0.107 1.00 1.19 C ATOM 0 H LEU B 107 10.577 -0.753 -0.593 1.00 1.63 H new ATOM 0 HA LEU B 107 7.962 -1.759 -0.636 1.00 1.23 H new ATOM 0 HB2 LEU B 107 9.374 0.287 -2.384 1.00 1.21 H new ATOM 0 HB3 LEU B 107 7.640 0.037 -2.367 1.00 1.21 H new ATOM 0 HG LEU B 107 9.217 0.843 0.088 1.00 1.31 H new ATOM 0 HD11 LEU B 107 8.395 3.123 -0.358 1.00 1.42 H new ATOM 0 HD12 LEU B 107 9.455 2.544 -1.664 1.00 1.42 H new ATOM 0 HD13 LEU B 107 7.690 2.566 -1.894 1.00 1.42 H new ATOM 0 HD21 LEU B 107 7.004 1.525 0.914 1.00 1.19 H new ATOM 0 HD22 LEU B 107 6.261 0.932 -0.591 1.00 1.19 H new ATOM 0 HD23 LEU B 107 7.050 -0.210 0.522 1.00 1.19 H new ATOM 746 N MET B 108 9.788 -2.334 -3.333 1.00 1.26 N ATOM 747 CA MET B 108 9.858 -3.113 -4.566 1.00 1.26 C ATOM 748 C MET B 108 9.804 -4.612 -4.274 1.00 1.17 C ATOM 749 O MET B 108 9.198 -5.371 -5.025 1.00 1.13 O ATOM 750 CB MET B 108 11.120 -2.758 -5.371 1.00 1.64 C ATOM 751 CG MET B 108 12.421 -3.294 -4.803 1.00 1.96 C ATOM 752 SD MET B 108 13.869 -2.689 -5.694 1.00 2.39 S ATOM 753 CE MET B 108 13.520 -3.287 -7.345 1.00 2.67 C ATOM 0 H MET B 108 10.628 -1.793 -3.127 1.00 1.26 H new ATOM 0 HA MET B 108 8.988 -2.857 -5.171 1.00 1.26 H new ATOM 0 HB2 MET B 108 11.002 -3.137 -6.386 1.00 1.64 H new ATOM 0 HB3 MET B 108 11.193 -1.673 -5.442 1.00 1.64 H new ATOM 0 HG2 MET B 108 12.500 -3.009 -3.754 1.00 1.96 H new ATOM 0 HG3 MET B 108 12.407 -4.383 -4.838 1.00 1.96 H new ATOM 0 HE1 MET B 108 14.429 -3.250 -7.945 1.00 2.67 H new ATOM 0 HE2 MET B 108 13.162 -4.315 -7.291 1.00 2.67 H new ATOM 0 HE3 MET B 108 12.756 -2.660 -7.805 1.00 2.67 H new ATOM 763 N ALA B 109 10.415 -5.032 -3.170 1.00 1.27 N ATOM 764 CA ALA B 109 10.415 -6.444 -2.804 1.00 1.30 C ATOM 765 C ALA B 109 9.019 -6.900 -2.385 1.00 0.99 C ATOM 766 O ALA B 109 8.545 -7.948 -2.820 1.00 1.01 O ATOM 767 CB ALA B 109 11.433 -6.719 -1.704 1.00 1.60 C ATOM 0 H ALA B 109 10.911 -4.422 -2.520 1.00 1.27 H new ATOM 0 HA ALA B 109 10.705 -7.020 -3.683 1.00 1.30 H new ATOM 0 HB1 ALA B 109 11.415 -7.778 -1.448 1.00 1.60 H new ATOM 0 HB2 ALA B 109 12.429 -6.447 -2.054 1.00 1.60 H new ATOM 0 HB3 ALA B 109 11.185 -6.128 -0.822 1.00 1.60 H new ATOM 773 N GLU B 110 8.364 -6.103 -1.549 1.00 0.80 N ATOM 774 CA GLU B 110 6.990 -6.407 -1.148 1.00 0.62 C ATOM 775 C GLU B 110 6.070 -6.316 -2.367 1.00 0.45 C ATOM 776 O GLU B 110 5.190 -7.144 -2.568 1.00 0.54 O ATOM 777 CB GLU B 110 6.513 -5.439 -0.064 1.00 0.56 C ATOM 778 CG GLU B 110 7.285 -5.539 1.243 1.00 0.60 C ATOM 779 CD GLU B 110 6.757 -4.583 2.294 1.00 0.83 C ATOM 780 OE1 GLU B 110 5.538 -4.334 2.308 1.00 1.49 O ATOM 781 OE2 GLU B 110 7.553 -4.090 3.120 1.00 1.48 O ATOM 0 H GLU B 110 8.752 -5.253 -1.139 1.00 0.80 H new ATOM 0 HA GLU B 110 6.961 -7.418 -0.741 1.00 0.62 H new ATOM 0 HB2 GLU B 110 6.591 -4.420 -0.442 1.00 0.56 H new ATOM 0 HB3 GLU B 110 5.458 -5.625 0.135 1.00 0.56 H new ATOM 0 HG2 GLU B 110 7.226 -6.560 1.621 1.00 0.60 H new ATOM 0 HG3 GLU B 110 8.338 -5.328 1.058 1.00 0.60 H new ATOM 788 N LYS B 111 6.335 -5.302 -3.171 1.00 0.41 N ATOM 789 CA LYS B 111 5.560 -5.093 -4.393 1.00 0.46 C ATOM 790 C LYS B 111 5.621 -6.314 -5.311 1.00 0.47 C ATOM 791 O LYS B 111 4.597 -6.859 -5.707 1.00 0.52 O ATOM 792 CB LYS B 111 6.062 -3.854 -5.137 1.00 0.63 C ATOM 793 CG LYS B 111 5.706 -3.831 -6.616 1.00 0.79 C ATOM 794 CD LYS B 111 6.354 -2.652 -7.317 1.00 0.89 C ATOM 795 CE LYS B 111 6.259 -2.762 -8.831 1.00 1.15 C ATOM 796 NZ LYS B 111 6.719 -4.085 -9.333 1.00 1.89 N ATOM 0 H LYS B 111 7.071 -4.615 -3.008 1.00 0.41 H new ATOM 0 HA LYS B 111 4.521 -4.940 -4.103 1.00 0.46 H new ATOM 0 HB2 LYS B 111 5.648 -2.965 -4.661 1.00 0.63 H new ATOM 0 HB3 LYS B 111 7.146 -3.796 -5.034 1.00 0.63 H new ATOM 0 HG2 LYS B 111 6.030 -4.760 -7.085 1.00 0.79 H new ATOM 0 HG3 LYS B 111 4.624 -3.776 -6.732 1.00 0.79 H new ATOM 0 HD2 LYS B 111 5.875 -1.729 -6.991 1.00 0.89 H new ATOM 0 HD3 LYS B 111 7.402 -2.588 -7.024 1.00 0.89 H new ATOM 0 HE2 LYS B 111 5.227 -2.598 -9.141 1.00 1.15 H new ATOM 0 HE3 LYS B 111 6.858 -1.975 -9.288 1.00 1.15 H new ATOM 0 HZ1 LYS B 111 7.133 -3.972 -10.281 1.00 1.89 H new ATOM 0 HZ2 LYS B 111 7.436 -4.472 -8.686 1.00 1.89 H new ATOM 0 HZ3 LYS B 111 5.911 -4.737 -9.384 1.00 1.89 H new ATOM 810 N ASP B 112 6.821 -6.761 -5.620 1.00 0.49 N ATOM 811 CA ASP B 112 6.998 -7.837 -6.586 1.00 0.58 C ATOM 812 C ASP B 112 6.658 -9.202 -5.996 1.00 0.53 C ATOM 813 O ASP B 112 6.583 -10.194 -6.722 1.00 0.63 O ATOM 814 CB ASP B 112 8.425 -7.830 -7.127 1.00 0.72 C ATOM 815 CG ASP B 112 8.559 -6.985 -8.377 1.00 2.65 C ATOM 816 OD1 ASP B 112 8.581 -5.740 -8.269 1.00 3.03 O ATOM 817 OD2 ASP B 112 8.637 -7.567 -9.480 1.00 3.08 O ATOM 0 H ASP B 112 7.688 -6.401 -5.221 1.00 0.49 H new ATOM 0 HA ASP B 112 6.302 -7.658 -7.406 1.00 0.58 H new ATOM 0 HB2 ASP B 112 9.101 -7.451 -6.360 1.00 0.72 H new ATOM 0 HB3 ASP B 112 8.733 -8.852 -7.347 1.00 0.72 H new ATOM 822 N SER B 113 6.444 -9.253 -4.689 1.00 0.44 N ATOM 823 CA SER B 113 6.096 -10.503 -4.025 1.00 0.43 C ATOM 824 C SER B 113 4.606 -10.562 -3.692 1.00 0.35 C ATOM 825 O SER B 113 4.041 -11.642 -3.530 1.00 0.40 O ATOM 826 CB SER B 113 6.919 -10.666 -2.747 1.00 0.44 C ATOM 827 OG SER B 113 8.307 -10.652 -3.029 1.00 0.55 O ATOM 0 H SER B 113 6.505 -8.446 -4.068 1.00 0.44 H new ATOM 0 HA SER B 113 6.323 -11.319 -4.711 1.00 0.43 H new ATOM 0 HB2 SER B 113 6.678 -9.863 -2.051 1.00 0.44 H new ATOM 0 HB3 SER B 113 6.654 -11.603 -2.257 1.00 0.44 H new ATOM 0 HG SER B 113 8.635 -9.729 -3.010 1.00 0.55 H new ATOM 833 N LEU B 114 3.981 -9.397 -3.603 1.00 0.27 N ATOM 834 CA LEU B 114 2.579 -9.292 -3.215 1.00 0.23 C ATOM 835 C LEU B 114 1.679 -9.836 -4.322 1.00 0.27 C ATOM 836 O LEU B 114 1.972 -9.672 -5.507 1.00 0.30 O ATOM 837 CB LEU B 114 2.240 -7.828 -2.936 1.00 0.17 C ATOM 838 CG LEU B 114 1.057 -7.583 -1.994 1.00 0.14 C ATOM 839 CD1 LEU B 114 1.464 -7.809 -0.547 1.00 0.14 C ATOM 840 CD2 LEU B 114 0.523 -6.175 -2.168 1.00 0.16 C ATOM 0 H LEU B 114 4.428 -8.501 -3.796 1.00 0.27 H new ATOM 0 HA LEU B 114 2.412 -9.882 -2.314 1.00 0.23 H new ATOM 0 HB2 LEU B 114 3.121 -7.345 -2.514 1.00 0.17 H new ATOM 0 HB3 LEU B 114 2.031 -7.336 -3.886 1.00 0.17 H new ATOM 0 HG LEU B 114 0.270 -8.293 -2.248 1.00 0.14 H new ATOM 0 HD11 LEU B 114 0.608 -7.629 0.104 1.00 0.14 H new ATOM 0 HD12 LEU B 114 1.806 -8.836 -0.421 1.00 0.14 H new ATOM 0 HD13 LEU B 114 2.270 -7.124 -0.284 1.00 0.14 H new ATOM 0 HD21 LEU B 114 -0.317 -6.018 -1.491 1.00 0.16 H new ATOM 0 HD22 LEU B 114 1.311 -5.457 -1.941 1.00 0.16 H new ATOM 0 HD23 LEU B 114 0.191 -6.036 -3.197 1.00 0.16 H new ATOM 852 N ASP B 115 0.597 -10.492 -3.927 1.00 0.29 N ATOM 853 CA ASP B 115 -0.332 -11.092 -4.882 1.00 0.34 C ATOM 854 C ASP B 115 -1.233 -10.023 -5.501 1.00 0.33 C ATOM 855 O ASP B 115 -1.771 -9.164 -4.798 1.00 0.29 O ATOM 856 CB ASP B 115 -1.181 -12.169 -4.196 1.00 0.37 C ATOM 857 CG ASP B 115 -1.959 -13.007 -5.190 1.00 0.49 C ATOM 858 OD1 ASP B 115 -3.040 -12.567 -5.627 1.00 1.23 O ATOM 859 OD2 ASP B 115 -1.490 -14.112 -5.543 1.00 1.21 O ATOM 0 H ASP B 115 0.338 -10.624 -2.949 1.00 0.29 H new ATOM 0 HA ASP B 115 0.248 -11.558 -5.678 1.00 0.34 H new ATOM 0 HB2 ASP B 115 -0.534 -12.817 -3.606 1.00 0.37 H new ATOM 0 HB3 ASP B 115 -1.875 -11.694 -3.502 1.00 0.37 H new ATOM 864 N PRO B 116 -1.408 -10.077 -6.836 1.00 0.41 N ATOM 865 CA PRO B 116 -2.160 -9.070 -7.606 1.00 0.46 C ATOM 866 C PRO B 116 -3.636 -8.973 -7.222 1.00 0.42 C ATOM 867 O PRO B 116 -4.307 -8.002 -7.577 1.00 0.47 O ATOM 868 CB PRO B 116 -2.021 -9.547 -9.057 1.00 0.55 C ATOM 869 CG PRO B 116 -1.734 -10.999 -8.941 1.00 0.55 C ATOM 870 CD PRO B 116 -0.879 -11.133 -7.717 1.00 0.50 C ATOM 0 HA PRO B 116 -1.768 -8.070 -7.421 1.00 0.46 H new ATOM 0 HB2 PRO B 116 -2.934 -9.366 -9.624 1.00 0.55 H new ATOM 0 HB3 PRO B 116 -1.216 -9.023 -9.573 1.00 0.55 H new ATOM 0 HG2 PRO B 116 -2.654 -11.576 -8.844 1.00 0.55 H new ATOM 0 HG3 PRO B 116 -1.217 -11.370 -9.826 1.00 0.55 H new ATOM 0 HD2 PRO B 116 -0.970 -12.121 -7.265 1.00 0.50 H new ATOM 0 HD3 PRO B 116 0.177 -10.982 -7.942 1.00 0.50 H new ATOM 878 N SER B 117 -4.144 -9.983 -6.518 1.00 0.36 N ATOM 879 CA SER B 117 -5.538 -9.981 -6.086 1.00 0.37 C ATOM 880 C SER B 117 -5.815 -8.802 -5.154 1.00 0.38 C ATOM 881 O SER B 117 -6.961 -8.376 -4.988 1.00 0.56 O ATOM 882 CB SER B 117 -5.894 -11.300 -5.395 1.00 0.37 C ATOM 883 OG SER B 117 -5.010 -11.576 -4.320 1.00 1.30 O ATOM 0 H SER B 117 -3.614 -10.808 -6.237 1.00 0.36 H new ATOM 0 HA SER B 117 -6.165 -9.875 -6.972 1.00 0.37 H new ATOM 0 HB2 SER B 117 -6.918 -11.253 -5.023 1.00 0.37 H new ATOM 0 HB3 SER B 117 -5.854 -12.114 -6.119 1.00 0.37 H new ATOM 0 HG SER B 117 -4.184 -11.972 -4.669 1.00 1.30 H new ATOM 889 N PHE B 118 -4.756 -8.282 -4.547 1.00 0.28 N ATOM 890 CA PHE B 118 -4.858 -7.101 -3.709 1.00 0.32 C ATOM 891 C PHE B 118 -4.526 -5.872 -4.541 1.00 0.44 C ATOM 892 O PHE B 118 -3.393 -5.391 -4.537 1.00 0.94 O ATOM 893 CB PHE B 118 -3.901 -7.198 -2.522 1.00 0.27 C ATOM 894 CG PHE B 118 -4.074 -8.438 -1.697 1.00 0.23 C ATOM 895 CD1 PHE B 118 -4.770 -8.396 -0.504 1.00 1.22 C ATOM 896 CD2 PHE B 118 -3.522 -9.640 -2.107 1.00 1.21 C ATOM 897 CE1 PHE B 118 -4.914 -9.531 0.267 1.00 1.21 C ATOM 898 CE2 PHE B 118 -3.665 -10.778 -1.346 1.00 1.23 C ATOM 899 CZ PHE B 118 -4.361 -10.725 -0.153 1.00 0.28 C ATOM 0 H PHE B 118 -3.813 -8.664 -4.622 1.00 0.28 H new ATOM 0 HA PHE B 118 -5.874 -7.024 -3.323 1.00 0.32 H new ATOM 0 HB2 PHE B 118 -2.876 -7.160 -2.891 1.00 0.27 H new ATOM 0 HB3 PHE B 118 -4.042 -6.326 -1.883 1.00 0.27 H new ATOM 0 HD1 PHE B 118 -5.206 -7.465 -0.172 1.00 1.22 H new ATOM 0 HD2 PHE B 118 -2.972 -9.685 -3.036 1.00 1.21 H new ATOM 0 HE1 PHE B 118 -5.459 -9.486 1.198 1.00 1.21 H new ATOM 0 HE2 PHE B 118 -3.234 -11.710 -1.680 1.00 1.23 H new ATOM 0 HZ PHE B 118 -4.472 -11.615 0.449 1.00 0.28 H new ATOM 909 N THR B 119 -5.527 -5.378 -5.255 1.00 0.39 N ATOM 910 CA THR B 119 -5.349 -4.274 -6.183 1.00 0.39 C ATOM 911 C THR B 119 -4.765 -3.039 -5.505 1.00 0.41 C ATOM 912 O THR B 119 -3.739 -2.520 -5.928 1.00 0.45 O ATOM 913 CB THR B 119 -6.689 -3.893 -6.832 1.00 0.44 C ATOM 914 OG1 THR B 119 -7.270 -5.042 -7.457 1.00 0.48 O ATOM 915 CG2 THR B 119 -6.497 -2.783 -7.854 1.00 0.45 C ATOM 0 H THR B 119 -6.483 -5.731 -5.207 1.00 0.39 H new ATOM 0 HA THR B 119 -4.646 -4.616 -6.943 1.00 0.39 H new ATOM 0 HB THR B 119 -7.360 -3.529 -6.054 1.00 0.44 H new ATOM 0 HG1 THR B 119 -8.125 -4.794 -7.868 1.00 0.48 H new ATOM 0 HG21 THR B 119 -7.458 -2.529 -8.301 1.00 0.45 H new ATOM 0 HG22 THR B 119 -6.082 -1.903 -7.362 1.00 0.45 H new ATOM 0 HG23 THR B 119 -5.813 -3.120 -8.633 1.00 0.45 H new ATOM 923 N HIS B 120 -5.422 -2.577 -4.456 1.00 0.44 N ATOM 924 CA HIS B 120 -5.034 -1.336 -3.811 1.00 0.51 C ATOM 925 C HIS B 120 -3.713 -1.487 -3.069 1.00 0.47 C ATOM 926 O HIS B 120 -2.886 -0.581 -3.085 1.00 0.57 O ATOM 927 CB HIS B 120 -6.138 -0.856 -2.878 1.00 0.60 C ATOM 928 CG HIS B 120 -7.415 -0.542 -3.598 1.00 0.92 C ATOM 929 ND1 HIS B 120 -7.478 0.289 -4.700 1.00 1.09 N ATOM 930 CD2 HIS B 120 -8.677 -0.981 -3.390 1.00 1.19 C ATOM 931 CE1 HIS B 120 -8.724 0.342 -5.135 1.00 1.40 C ATOM 932 NE2 HIS B 120 -9.468 -0.417 -4.356 1.00 1.47 N ATOM 0 H HIS B 120 -6.226 -3.042 -4.033 1.00 0.44 H new ATOM 0 HA HIS B 120 -4.887 -0.582 -4.584 1.00 0.51 H new ATOM 0 HB2 HIS B 120 -6.330 -1.621 -2.126 1.00 0.60 H new ATOM 0 HB3 HIS B 120 -5.798 0.033 -2.348 1.00 0.60 H new ATOM 0 HD1 HIS B 120 -6.687 0.784 -5.113 1.00 1.09 H new ATOM 0 HD2 HIS B 120 -9.001 -1.652 -2.608 1.00 1.19 H new ATOM 0 HE1 HIS B 120 -9.073 0.910 -5.984 1.00 1.40 H new ATOM 0 HE2 HIS B 120 -10.473 -0.562 -4.456 1.00 1.47 H new ATOM 941 N ALA B 121 -3.514 -2.635 -2.435 1.00 0.37 N ATOM 942 CA ALA B 121 -2.250 -2.935 -1.767 1.00 0.33 C ATOM 943 C ALA B 121 -1.102 -2.892 -2.764 1.00 0.38 C ATOM 944 O ALA B 121 -0.030 -2.351 -2.490 1.00 0.47 O ATOM 945 CB ALA B 121 -2.320 -4.296 -1.100 1.00 0.27 C ATOM 0 H ALA B 121 -4.212 -3.376 -2.368 1.00 0.37 H new ATOM 0 HA ALA B 121 -2.072 -2.180 -1.001 1.00 0.33 H new ATOM 0 HB1 ALA B 121 -1.372 -4.508 -0.606 1.00 0.27 H new ATOM 0 HB2 ALA B 121 -3.123 -4.299 -0.362 1.00 0.27 H new ATOM 0 HB3 ALA B 121 -2.516 -5.060 -1.852 1.00 0.27 H new ATOM 951 N MET B 122 -1.362 -3.444 -3.932 1.00 0.35 N ATOM 952 CA MET B 122 -0.396 -3.452 -5.017 1.00 0.34 C ATOM 953 C MET B 122 -0.214 -2.051 -5.585 1.00 0.38 C ATOM 954 O MET B 122 0.898 -1.632 -5.917 1.00 0.41 O ATOM 955 CB MET B 122 -0.861 -4.416 -6.109 1.00 0.37 C ATOM 956 CG MET B 122 -0.535 -5.871 -5.829 1.00 0.38 C ATOM 957 SD MET B 122 1.089 -6.365 -6.453 1.00 0.49 S ATOM 958 CE MET B 122 2.158 -5.191 -5.628 1.00 0.63 C ATOM 0 H MET B 122 -2.246 -3.899 -4.158 1.00 0.35 H new ATOM 0 HA MET B 122 0.567 -3.787 -4.631 1.00 0.34 H new ATOM 0 HB2 MET B 122 -1.939 -4.314 -6.234 1.00 0.37 H new ATOM 0 HB3 MET B 122 -0.401 -4.127 -7.054 1.00 0.37 H new ATOM 0 HG2 MET B 122 -0.573 -6.046 -4.754 1.00 0.38 H new ATOM 0 HG3 MET B 122 -1.299 -6.502 -6.282 1.00 0.38 H new ATOM 0 HE1 MET B 122 3.194 -5.386 -5.904 1.00 0.63 H new ATOM 0 HE2 MET B 122 1.887 -4.179 -5.928 1.00 0.63 H new ATOM 0 HE3 MET B 122 2.045 -5.292 -4.549 1.00 0.63 H new ATOM 968 N GLN B 123 -1.316 -1.330 -5.670 1.00 0.44 N ATOM 969 CA GLN B 123 -1.320 0.019 -6.210 1.00 0.53 C ATOM 970 C GLN B 123 -0.597 0.997 -5.284 1.00 0.54 C ATOM 971 O GLN B 123 0.193 1.820 -5.746 1.00 0.62 O ATOM 972 CB GLN B 123 -2.762 0.442 -6.487 1.00 0.65 C ATOM 973 CG GLN B 123 -3.007 1.937 -6.538 1.00 0.83 C ATOM 974 CD GLN B 123 -4.488 2.251 -6.529 1.00 1.12 C ATOM 975 OE1 GLN B 123 -5.286 1.514 -5.943 1.00 1.60 O ATOM 976 NE2 GLN B 123 -4.875 3.335 -7.177 1.00 1.76 N ATOM 0 H GLN B 123 -2.232 -1.661 -5.368 1.00 0.44 H new ATOM 0 HA GLN B 123 -0.768 0.033 -7.150 1.00 0.53 H new ATOM 0 HB2 GLN B 123 -3.073 0.008 -7.437 1.00 0.65 H new ATOM 0 HB3 GLN B 123 -3.402 0.013 -5.716 1.00 0.65 H new ATOM 0 HG2 GLN B 123 -2.526 2.416 -5.685 1.00 0.83 H new ATOM 0 HG3 GLN B 123 -2.550 2.352 -7.436 1.00 0.83 H new ATOM 0 HE21 GLN B 123 -4.186 3.920 -7.650 1.00 1.76 H new ATOM 0 HE22 GLN B 123 -5.863 3.587 -7.205 1.00 1.76 H new ATOM 985 N LEU B 124 -0.842 0.903 -3.987 1.00 0.49 N ATOM 986 CA LEU B 124 -0.209 1.810 -3.038 1.00 0.50 C ATOM 987 C LEU B 124 1.298 1.565 -2.961 1.00 0.45 C ATOM 988 O LEU B 124 2.081 2.505 -2.828 1.00 0.52 O ATOM 989 CB LEU B 124 -0.872 1.709 -1.666 1.00 0.50 C ATOM 990 CG LEU B 124 -2.343 2.127 -1.646 1.00 0.56 C ATOM 991 CD1 LEU B 124 -3.017 1.657 -0.368 1.00 0.49 C ATOM 992 CD2 LEU B 124 -2.470 3.638 -1.789 1.00 0.83 C ATOM 0 H LEU B 124 -1.468 0.215 -3.568 1.00 0.49 H new ATOM 0 HA LEU B 124 -0.350 2.830 -3.396 1.00 0.50 H new ATOM 0 HB2 LEU B 124 -0.794 0.681 -1.312 1.00 0.50 H new ATOM 0 HB3 LEU B 124 -0.320 2.331 -0.962 1.00 0.50 H new ATOM 0 HG LEU B 124 -2.844 1.655 -2.492 1.00 0.56 H new ATOM 0 HD11 LEU B 124 -4.063 1.965 -0.374 1.00 0.49 H new ATOM 0 HD12 LEU B 124 -2.959 0.570 -0.304 1.00 0.49 H new ATOM 0 HD13 LEU B 124 -2.514 2.098 0.492 1.00 0.49 H new ATOM 0 HD21 LEU B 124 -3.523 3.918 -1.773 1.00 0.83 H new ATOM 0 HD22 LEU B 124 -1.952 4.126 -0.964 1.00 0.83 H new ATOM 0 HD23 LEU B 124 -2.026 3.953 -2.733 1.00 0.83 H new ATOM 1004 N LEU B 125 1.694 0.297 -3.073 1.00 0.37 N ATOM 1005 CA LEU B 125 3.109 -0.066 -3.128 1.00 0.35 C ATOM 1006 C LEU B 125 3.744 0.540 -4.364 1.00 0.46 C ATOM 1007 O LEU B 125 4.874 1.017 -4.326 1.00 0.52 O ATOM 1008 CB LEU B 125 3.282 -1.585 -3.171 1.00 0.28 C ATOM 1009 CG LEU B 125 3.232 -2.303 -1.829 1.00 0.25 C ATOM 1010 CD1 LEU B 125 3.159 -3.799 -2.060 1.00 0.21 C ATOM 1011 CD2 LEU B 125 4.456 -1.958 -0.988 1.00 0.33 C ATOM 0 H LEU B 125 1.054 -0.496 -3.127 1.00 0.37 H new ATOM 0 HA LEU B 125 3.594 0.318 -2.231 1.00 0.35 H new ATOM 0 HB2 LEU B 125 2.505 -2.001 -3.812 1.00 0.28 H new ATOM 0 HB3 LEU B 125 4.238 -1.808 -3.644 1.00 0.28 H new ATOM 0 HG LEU B 125 2.345 -1.977 -1.286 1.00 0.25 H new ATOM 0 HD11 LEU B 125 3.123 -4.314 -1.100 1.00 0.21 H new ATOM 0 HD12 LEU B 125 2.262 -4.035 -2.632 1.00 0.21 H new ATOM 0 HD13 LEU B 125 4.039 -4.125 -2.614 1.00 0.21 H new ATOM 0 HD21 LEU B 125 4.401 -2.481 -0.033 1.00 0.33 H new ATOM 0 HD22 LEU B 125 5.359 -2.263 -1.517 1.00 0.33 H new ATOM 0 HD23 LEU B 125 4.485 -0.883 -0.811 1.00 0.33 H new ATOM 1023 N THR B 126 2.993 0.536 -5.450 1.00 0.55 N ATOM 1024 CA THR B 126 3.502 1.046 -6.706 1.00 0.74 C ATOM 1025 C THR B 126 3.728 2.553 -6.619 1.00 0.92 C ATOM 1026 O THR B 126 4.788 3.061 -6.991 1.00 1.07 O ATOM 1027 CB THR B 126 2.532 0.730 -7.859 1.00 0.81 C ATOM 1028 OG1 THR B 126 2.383 -0.689 -7.999 1.00 0.86 O ATOM 1029 CG2 THR B 126 3.027 1.331 -9.164 1.00 0.91 C ATOM 0 H THR B 126 2.035 0.187 -5.486 1.00 0.55 H new ATOM 0 HA THR B 126 4.454 0.555 -6.906 1.00 0.74 H new ATOM 0 HB THR B 126 1.564 1.172 -7.623 1.00 0.81 H new ATOM 0 HG1 THR B 126 1.964 -1.055 -7.192 1.00 0.86 H new ATOM 0 HG21 THR B 126 2.325 1.094 -9.963 1.00 0.91 H new ATOM 0 HG22 THR B 126 3.106 2.413 -9.059 1.00 0.91 H new ATOM 0 HG23 THR B 126 4.006 0.918 -9.407 1.00 0.91 H new ATOM 1037 N ALA B 127 2.730 3.248 -6.084 1.00 0.96 N ATOM 1038 CA ALA B 127 2.746 4.702 -6.012 1.00 1.09 C ATOM 1039 C ALA B 127 3.894 5.229 -5.152 1.00 1.18 C ATOM 1040 O ALA B 127 4.583 6.171 -5.540 1.00 1.38 O ATOM 1041 CB ALA B 127 1.411 5.197 -5.478 1.00 1.18 C ATOM 0 H ALA B 127 1.892 2.821 -5.690 1.00 0.96 H new ATOM 0 HA ALA B 127 2.906 5.085 -7.020 1.00 1.09 H new ATOM 0 HB1 ALA B 127 1.422 6.286 -5.424 1.00 1.18 H new ATOM 0 HB2 ALA B 127 0.611 4.875 -6.144 1.00 1.18 H new ATOM 0 HB3 ALA B 127 1.242 4.786 -4.483 1.00 1.18 H new ATOM 1047 N GLU B 128 4.093 4.623 -3.983 1.00 1.12 N ATOM 1048 CA GLU B 128 5.159 5.054 -3.072 1.00 1.31 C ATOM 1049 C GLU B 128 6.524 4.873 -3.730 1.00 1.38 C ATOM 1050 O GLU B 128 7.436 5.680 -3.544 1.00 1.62 O ATOM 1051 CB GLU B 128 5.100 4.266 -1.766 1.00 1.35 C ATOM 1052 CG GLU B 128 5.983 4.826 -0.659 1.00 1.46 C ATOM 1053 CD GLU B 128 5.501 6.163 -0.115 1.00 1.46 C ATOM 1054 OE1 GLU B 128 4.284 6.434 -0.175 1.00 2.01 O ATOM 1055 OE2 GLU B 128 6.342 6.945 0.392 1.00 1.95 O ATOM 0 H GLU B 128 3.537 3.838 -3.644 1.00 1.12 H new ATOM 0 HA GLU B 128 5.012 6.111 -2.848 1.00 1.31 H new ATOM 0 HB2 GLU B 128 4.068 4.242 -1.415 1.00 1.35 H new ATOM 0 HB3 GLU B 128 5.394 3.235 -1.963 1.00 1.35 H new ATOM 0 HG2 GLU B 128 6.029 4.106 0.158 1.00 1.46 H new ATOM 0 HG3 GLU B 128 6.998 4.942 -1.039 1.00 1.46 H new ATOM 1062 N ILE B 129 6.648 3.818 -4.520 1.00 1.24 N ATOM 1063 CA ILE B 129 7.867 3.570 -5.270 1.00 1.42 C ATOM 1064 C ILE B 129 8.088 4.656 -6.321 1.00 1.64 C ATOM 1065 O ILE B 129 9.202 5.158 -6.486 1.00 1.92 O ATOM 1066 CB ILE B 129 7.840 2.181 -5.936 1.00 1.32 C ATOM 1067 CG1 ILE B 129 7.895 1.103 -4.858 1.00 1.14 C ATOM 1068 CG2 ILE B 129 8.992 2.020 -6.918 1.00 1.59 C ATOM 1069 CD1 ILE B 129 7.702 -0.296 -5.384 1.00 1.01 C ATOM 0 H ILE B 129 5.918 3.119 -4.658 1.00 1.24 H new ATOM 0 HA ILE B 129 8.698 3.593 -4.565 1.00 1.42 H new ATOM 0 HB ILE B 129 6.913 2.079 -6.501 1.00 1.32 H new ATOM 0 HG12 ILE B 129 8.857 1.160 -4.350 1.00 1.14 H new ATOM 0 HG13 ILE B 129 7.128 1.309 -4.112 1.00 1.14 H new ATOM 0 HG21 ILE B 129 8.947 1.030 -7.372 1.00 1.59 H new ATOM 0 HG22 ILE B 129 8.916 2.780 -7.696 1.00 1.59 H new ATOM 0 HG23 ILE B 129 9.939 2.134 -6.390 1.00 1.59 H new ATOM 0 HD11 ILE B 129 7.754 -1.006 -4.558 1.00 1.01 H new ATOM 0 HD12 ILE B 129 6.728 -0.372 -5.867 1.00 1.01 H new ATOM 0 HD13 ILE B 129 8.484 -0.524 -6.108 1.00 1.01 H new