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 111 LYS NZ :NH3+ 166:sc= 1.28 (180deg=-0.0283) USER MOD Set 1.2: B 126 THR OG1 : rot 79:sc= 2.13 USER MOD Set 2.1: B 120 HIS : no HE2:sc= -0.698 K(o=-1,f=-13!) USER MOD Set 2.2: B 123 GLN : amide:sc= -0.313 K(o=-1,f=-7.1!) USER MOD Set 3.1: A 120 HIS : no HE2:sc= -0.258 K(o=-0.43,f=-13!) USER MOD Set 3.2: A 123 GLN : amide:sc= -0.171 K(o=-0.43,f=-6.4!) USER MOD Set 4.1: A 111 LYS NZ :NH3+ 164:sc= 1.24 (180deg=-0.0218) USER MOD Set 4.2: A 126 THR OG1 : rot 79:sc= 2.16 USER MOD Single : A 108 MET CE :methyl 139:sc= -0.827 (180deg=-2.17) USER MOD Single : A 113 SER OG : rot 83:sc= 0.945 USER MOD Single : A 117 SER OG : rot 180:sc= 0 USER MOD Single : A 119 THR OG1 : rot 180:sc= 0 USER MOD Single : A 122 MET CE :methyl -171:sc= -8.51! (180deg=-8.58!) USER MOD Single : B 108 MET CE :methyl 140:sc= -0.969 (180deg=-2.22) USER MOD Single : B 113 SER OG : rot 84:sc= 1.01 USER MOD Single : B 117 SER OG : rot 180:sc= 0 USER MOD Single : B 119 THR OG1 : rot 180:sc= 0 USER MOD Single : B 122 MET CE :methyl 177:sc= -8.38! (180deg=-8.52!) USER MOD ----------------------------------------------------------------- ATOM 87 N LEU A 104 -13.017 2.556 0.532 1.00 2.70 N ATOM 88 CA LEU A 104 -12.596 2.334 1.910 1.00 2.55 C ATOM 89 C LEU A 104 -12.681 0.847 2.307 1.00 2.53 C ATOM 90 O LEU A 104 -11.677 0.271 2.727 1.00 2.25 O ATOM 91 CB LEU A 104 -13.433 3.214 2.852 1.00 2.85 C ATOM 92 CG LEU A 104 -13.117 3.099 4.345 1.00 2.83 C ATOM 93 CD1 LEU A 104 -11.658 3.433 4.615 1.00 2.46 C ATOM 94 CD2 LEU A 104 -14.031 4.023 5.133 1.00 3.18 C ATOM 0 HA LEU A 104 -11.547 2.617 1.998 1.00 2.55 H new ATOM 0 HB2 LEU A 104 -13.303 4.254 2.554 1.00 2.85 H new ATOM 0 HB3 LEU A 104 -14.485 2.969 2.705 1.00 2.85 H new ATOM 0 HG LEU A 104 -13.290 2.071 4.663 1.00 2.83 H new ATOM 0 HD11 LEU A 104 -11.456 3.345 5.682 1.00 2.46 H new ATOM 0 HD12 LEU A 104 -11.019 2.741 4.066 1.00 2.46 H new ATOM 0 HD13 LEU A 104 -11.452 4.453 4.290 1.00 2.46 H new ATOM 0 HD21 LEU A 104 -13.804 3.939 6.196 1.00 3.18 H new ATOM 0 HD22 LEU A 104 -13.876 5.052 4.809 1.00 3.18 H new ATOM 0 HD23 LEU A 104 -15.070 3.741 4.960 1.00 3.18 H new ATOM 106 N PRO A 105 -13.867 0.196 2.193 1.00 2.88 N ATOM 107 CA PRO A 105 -14.019 -1.227 2.531 1.00 2.95 C ATOM 108 C PRO A 105 -13.126 -2.131 1.686 1.00 2.65 C ATOM 109 O PRO A 105 -12.726 -3.208 2.127 1.00 2.62 O ATOM 110 CB PRO A 105 -15.498 -1.519 2.259 1.00 3.43 C ATOM 111 CG PRO A 105 -15.911 -0.446 1.324 1.00 3.51 C ATOM 112 CD PRO A 105 -15.153 0.770 1.764 1.00 3.28 C ATOM 0 HA PRO A 105 -13.722 -1.425 3.561 1.00 2.95 H new ATOM 0 HB2 PRO A 105 -15.635 -2.507 1.818 1.00 3.43 H new ATOM 0 HB3 PRO A 105 -16.085 -1.495 3.177 1.00 3.43 H new ATOM 0 HG2 PRO A 105 -15.672 -0.708 0.293 1.00 3.51 H new ATOM 0 HG3 PRO A 105 -16.987 -0.277 1.368 1.00 3.51 H new ATOM 0 HD2 PRO A 105 -15.028 1.488 0.953 1.00 3.28 H new ATOM 0 HD3 PRO A 105 -15.657 1.292 2.577 1.00 3.28 H new ATOM 120 N GLU A 106 -12.811 -1.699 0.473 1.00 2.53 N ATOM 121 CA GLU A 106 -11.897 -2.446 -0.368 1.00 2.35 C ATOM 122 C GLU A 106 -10.522 -2.513 0.287 1.00 1.89 C ATOM 123 O GLU A 106 -9.881 -3.564 0.329 1.00 1.84 O ATOM 124 CB GLU A 106 -11.767 -1.780 -1.734 1.00 2.43 C ATOM 125 CG GLU A 106 -13.065 -1.708 -2.523 1.00 2.88 C ATOM 126 CD GLU A 106 -13.774 -3.040 -2.641 1.00 3.32 C ATOM 127 OE1 GLU A 106 -14.717 -3.285 -1.860 1.00 3.62 O ATOM 128 OE2 GLU A 106 -13.402 -3.835 -3.521 1.00 3.70 O ATOM 0 H GLU A 106 -13.173 -0.842 0.055 1.00 2.53 H new ATOM 0 HA GLU A 106 -12.293 -3.454 -0.495 1.00 2.35 H new ATOM 0 HB2 GLU A 106 -11.383 -0.769 -1.597 1.00 2.43 H new ATOM 0 HB3 GLU A 106 -11.028 -2.325 -2.322 1.00 2.43 H new ATOM 0 HG2 GLU A 106 -13.732 -0.991 -2.045 1.00 2.88 H new ATOM 0 HG3 GLU A 106 -12.853 -1.328 -3.522 1.00 2.88 H new ATOM 135 N LEU A 107 -10.088 -1.371 0.803 1.00 1.63 N ATOM 136 CA LEU A 107 -8.798 -1.263 1.468 1.00 1.23 C ATOM 137 C LEU A 107 -8.769 -2.117 2.731 1.00 1.08 C ATOM 138 O LEU A 107 -7.812 -2.845 2.970 1.00 0.96 O ATOM 139 CB LEU A 107 -8.515 0.191 1.839 1.00 1.21 C ATOM 140 CG LEU A 107 -8.366 1.160 0.668 1.00 1.32 C ATOM 141 CD1 LEU A 107 -8.418 2.590 1.168 1.00 1.42 C ATOM 142 CD2 LEU A 107 -7.061 0.915 -0.066 1.00 1.20 C ATOM 0 H LEU A 107 -10.617 -0.499 0.773 1.00 1.63 H new ATOM 0 HA LEU A 107 -8.033 -1.620 0.779 1.00 1.23 H new ATOM 0 HB2 LEU A 107 -9.322 0.546 2.479 1.00 1.21 H new ATOM 0 HB3 LEU A 107 -7.601 0.223 2.431 1.00 1.21 H new ATOM 0 HG LEU A 107 -9.190 0.993 -0.026 1.00 1.32 H new ATOM 0 HD11 LEU A 107 -8.311 3.274 0.326 1.00 1.42 H new ATOM 0 HD12 LEU A 107 -9.373 2.768 1.661 1.00 1.42 H new ATOM 0 HD13 LEU A 107 -7.607 2.757 1.877 1.00 1.42 H new ATOM 0 HD21 LEU A 107 -6.974 1.615 -0.897 1.00 1.20 H new ATOM 0 HD22 LEU A 107 -6.226 1.059 0.619 1.00 1.20 H new ATOM 0 HD23 LEU A 107 -7.045 -0.106 -0.449 1.00 1.20 H new ATOM 154 N MET A 108 -9.837 -2.038 3.518 1.00 1.27 N ATOM 155 CA MET A 108 -9.928 -2.796 4.770 1.00 1.26 C ATOM 156 C MET A 108 -9.949 -4.303 4.511 1.00 1.17 C ATOM 157 O MET A 108 -9.391 -5.077 5.287 1.00 1.13 O ATOM 158 CB MET A 108 -11.162 -2.370 5.585 1.00 1.64 C ATOM 159 CG MET A 108 -12.495 -2.813 5.017 1.00 1.96 C ATOM 160 SD MET A 108 -13.893 -2.293 6.033 1.00 2.39 S ATOM 161 CE MET A 108 -13.674 -0.514 6.034 1.00 2.67 C ATOM 0 H MET A 108 -10.652 -1.459 3.315 1.00 1.27 H new ATOM 0 HA MET A 108 -9.036 -2.569 5.354 1.00 1.26 H new ATOM 0 HB2 MET A 108 -11.065 -2.768 6.595 1.00 1.64 H new ATOM 0 HB3 MET A 108 -11.164 -1.283 5.669 1.00 1.64 H new ATOM 0 HG2 MET A 108 -12.610 -2.406 4.012 1.00 1.96 H new ATOM 0 HG3 MET A 108 -12.503 -3.899 4.924 1.00 1.96 H new ATOM 0 HE1 MET A 108 -14.644 -0.028 5.927 1.00 2.67 H new ATOM 0 HE2 MET A 108 -13.215 -0.204 6.973 1.00 2.67 H new ATOM 0 HE3 MET A 108 -13.030 -0.226 5.203 1.00 2.67 H new ATOM 171 N ALA A 109 -10.578 -4.715 3.415 1.00 1.27 N ATOM 172 CA ALA A 109 -10.647 -6.134 3.075 1.00 1.30 C ATOM 173 C ALA A 109 -9.275 -6.667 2.672 1.00 0.99 C ATOM 174 O ALA A 109 -8.853 -7.729 3.134 1.00 1.01 O ATOM 175 CB ALA A 109 -11.672 -6.374 1.976 1.00 1.60 C ATOM 0 H ALA A 109 -11.043 -4.095 2.752 1.00 1.27 H new ATOM 0 HA ALA A 109 -10.968 -6.681 3.962 1.00 1.30 H new ATOM 0 HB1 ALA A 109 -11.708 -7.437 1.738 1.00 1.60 H new ATOM 0 HB2 ALA A 109 -12.654 -6.045 2.316 1.00 1.60 H new ATOM 0 HB3 ALA A 109 -11.389 -5.812 1.086 1.00 1.60 H new ATOM 181 N GLU A 110 -8.581 -5.920 1.824 1.00 0.80 N ATOM 182 CA GLU A 110 -7.230 -6.306 1.423 1.00 0.62 C ATOM 183 C GLU A 110 -6.299 -6.227 2.630 1.00 0.45 C ATOM 184 O GLU A 110 -5.438 -7.073 2.830 1.00 0.55 O ATOM 185 CB GLU A 110 -6.709 -5.404 0.305 1.00 0.56 C ATOM 186 CG GLU A 110 -7.434 -5.579 -1.017 1.00 0.60 C ATOM 187 CD GLU A 110 -6.806 -4.764 -2.126 1.00 0.83 C ATOM 188 OE1 GLU A 110 -7.484 -4.497 -3.140 1.00 1.49 O ATOM 189 OE2 GLU A 110 -5.629 -4.384 -1.991 1.00 1.48 O ATOM 0 H GLU A 110 -8.922 -5.055 1.404 1.00 0.80 H new ATOM 0 HA GLU A 110 -7.260 -7.329 1.047 1.00 0.62 H new ATOM 0 HB2 GLU A 110 -6.796 -4.364 0.621 1.00 0.56 H new ATOM 0 HB3 GLU A 110 -5.648 -5.604 0.155 1.00 0.56 H new ATOM 0 HG2 GLU A 110 -7.429 -6.633 -1.295 1.00 0.60 H new ATOM 0 HG3 GLU A 110 -8.477 -5.286 -0.899 1.00 0.60 H new ATOM 196 N LYS A 111 -6.521 -5.192 3.421 1.00 0.41 N ATOM 197 CA LYS A 111 -5.738 -5.006 4.640 1.00 0.46 C ATOM 198 C LYS A 111 -5.878 -6.218 5.572 1.00 0.47 C ATOM 199 O LYS A 111 -4.889 -6.727 6.100 1.00 0.52 O ATOM 200 CB LYS A 111 -6.168 -3.716 5.347 1.00 0.63 C ATOM 201 CG LYS A 111 -5.736 -3.623 6.800 1.00 0.79 C ATOM 202 CD LYS A 111 -6.135 -2.287 7.402 1.00 0.89 C ATOM 203 CE LYS A 111 -5.831 -2.211 8.889 1.00 1.15 C ATOM 204 NZ LYS A 111 -4.375 -2.320 9.179 1.00 1.89 N ATOM 0 H LYS A 111 -7.225 -4.474 3.249 1.00 0.41 H new ATOM 0 HA LYS A 111 -4.686 -4.919 4.369 1.00 0.46 H new ATOM 0 HB2 LYS A 111 -5.758 -2.864 4.804 1.00 0.63 H new ATOM 0 HB3 LYS A 111 -7.254 -3.633 5.297 1.00 0.63 H new ATOM 0 HG2 LYS A 111 -6.190 -4.433 7.371 1.00 0.79 H new ATOM 0 HG3 LYS A 111 -4.656 -3.750 6.871 1.00 0.79 H new ATOM 0 HD2 LYS A 111 -5.608 -1.486 6.884 1.00 0.89 H new ATOM 0 HD3 LYS A 111 -7.201 -2.123 7.242 1.00 0.89 H new ATOM 0 HE2 LYS A 111 -6.208 -1.268 9.286 1.00 1.15 H new ATOM 0 HE3 LYS A 111 -6.362 -3.010 9.407 1.00 1.15 H new ATOM 0 HZ1 LYS A 111 -4.189 -1.997 10.150 1.00 1.89 H new ATOM 0 HZ2 LYS A 111 -4.075 -3.311 9.080 1.00 1.89 H new ATOM 0 HZ3 LYS A 111 -3.842 -1.728 8.510 1.00 1.89 H new ATOM 218 N ASP A 112 -7.105 -6.681 5.756 1.00 0.49 N ATOM 219 CA ASP A 112 -7.376 -7.834 6.613 1.00 0.58 C ATOM 220 C ASP A 112 -6.831 -9.134 6.015 1.00 0.53 C ATOM 221 O ASP A 112 -6.441 -10.049 6.743 1.00 0.63 O ATOM 222 CB ASP A 112 -8.885 -7.965 6.837 1.00 0.72 C ATOM 223 CG ASP A 112 -9.264 -9.176 7.670 1.00 2.65 C ATOM 224 OD1 ASP A 112 -9.450 -10.270 7.098 1.00 3.03 O ATOM 225 OD2 ASP A 112 -9.405 -9.033 8.903 1.00 3.08 O ATOM 0 H ASP A 112 -7.935 -6.276 5.323 1.00 0.49 H new ATOM 0 HA ASP A 112 -6.868 -7.667 7.563 1.00 0.58 H new ATOM 0 HB2 ASP A 112 -9.252 -7.064 7.329 1.00 0.72 H new ATOM 0 HB3 ASP A 112 -9.385 -8.026 5.870 1.00 0.72 H new ATOM 230 N SER A 113 -6.792 -9.204 4.692 1.00 0.44 N ATOM 231 CA SER A 113 -6.449 -10.443 4.001 1.00 0.43 C ATOM 232 C SER A 113 -4.969 -10.512 3.618 1.00 0.35 C ATOM 233 O SER A 113 -4.454 -11.581 3.285 1.00 0.40 O ATOM 234 CB SER A 113 -7.313 -10.576 2.748 1.00 0.44 C ATOM 235 OG SER A 113 -8.695 -10.525 3.067 1.00 0.55 O ATOM 0 H SER A 113 -6.993 -8.418 4.074 1.00 0.44 H new ATOM 0 HA SER A 113 -6.641 -11.268 4.688 1.00 0.43 H new ATOM 0 HB2 SER A 113 -7.069 -9.776 2.049 1.00 0.44 H new ATOM 0 HB3 SER A 113 -7.088 -11.517 2.247 1.00 0.44 H new ATOM 0 HG SER A 113 -8.979 -9.590 3.144 1.00 0.55 H new ATOM 241 N LEU A 114 -4.289 -9.380 3.669 1.00 0.27 N ATOM 242 CA LEU A 114 -2.905 -9.295 3.222 1.00 0.23 C ATOM 243 C LEU A 114 -1.967 -9.924 4.245 1.00 0.27 C ATOM 244 O LEU A 114 -2.201 -9.842 5.454 1.00 0.31 O ATOM 245 CB LEU A 114 -2.530 -7.836 2.986 1.00 0.17 C ATOM 246 CG LEU A 114 -1.303 -7.602 2.101 1.00 0.14 C ATOM 247 CD1 LEU A 114 -1.645 -7.824 0.635 1.00 0.14 C ATOM 248 CD2 LEU A 114 -0.760 -6.204 2.311 1.00 0.16 C ATOM 0 H LEU A 114 -4.673 -8.501 4.017 1.00 0.27 H new ATOM 0 HA LEU A 114 -2.805 -9.846 2.287 1.00 0.23 H new ATOM 0 HB2 LEU A 114 -3.383 -7.329 2.535 1.00 0.17 H new ATOM 0 HB3 LEU A 114 -2.354 -7.364 3.953 1.00 0.17 H new ATOM 0 HG LEU A 114 -0.534 -8.321 2.385 1.00 0.14 H new ATOM 0 HD11 LEU A 114 -0.758 -7.652 0.025 1.00 0.14 H new ATOM 0 HD12 LEU A 114 -1.991 -8.848 0.493 1.00 0.14 H new ATOM 0 HD13 LEU A 114 -2.431 -7.131 0.336 1.00 0.14 H new ATOM 0 HD21 LEU A 114 0.112 -6.053 1.675 1.00 0.16 H new ATOM 0 HD22 LEU A 114 -1.527 -5.473 2.054 1.00 0.16 H new ATOM 0 HD23 LEU A 114 -0.474 -6.078 3.355 1.00 0.16 H new ATOM 260 N ASP A 115 -0.920 -10.564 3.747 1.00 0.29 N ATOM 261 CA ASP A 115 0.055 -11.237 4.595 1.00 0.34 C ATOM 262 C ASP A 115 0.909 -10.215 5.347 1.00 0.33 C ATOM 263 O ASP A 115 1.447 -9.282 4.747 1.00 0.29 O ATOM 264 CB ASP A 115 0.948 -12.140 3.742 1.00 0.37 C ATOM 265 CG ASP A 115 1.794 -13.080 4.572 1.00 0.49 C ATOM 266 OD1 ASP A 115 2.780 -12.628 5.183 1.00 1.23 O ATOM 267 OD2 ASP A 115 1.477 -14.288 4.609 1.00 1.21 O ATOM 0 H ASP A 115 -0.722 -10.632 2.749 1.00 0.29 H new ATOM 0 HA ASP A 115 -0.478 -11.846 5.325 1.00 0.34 H new ATOM 0 HB2 ASP A 115 0.325 -12.723 3.063 1.00 0.37 H new ATOM 0 HB3 ASP A 115 1.599 -11.521 3.125 1.00 0.37 H new ATOM 272 N PRO A 116 1.053 -10.391 6.671 1.00 0.41 N ATOM 273 CA PRO A 116 1.773 -9.447 7.544 1.00 0.46 C ATOM 274 C PRO A 116 3.265 -9.339 7.226 1.00 0.42 C ATOM 275 O PRO A 116 3.929 -8.401 7.668 1.00 0.47 O ATOM 276 CB PRO A 116 1.567 -10.025 8.945 1.00 0.55 C ATOM 277 CG PRO A 116 1.294 -11.469 8.718 1.00 0.55 C ATOM 278 CD PRO A 116 0.520 -11.535 7.435 1.00 0.50 C ATOM 0 HA PRO A 116 1.396 -8.432 7.420 1.00 0.46 H new ATOM 0 HB2 PRO A 116 2.451 -9.882 9.567 1.00 0.55 H new ATOM 0 HB3 PRO A 116 0.735 -9.540 9.456 1.00 0.55 H new ATOM 0 HG2 PRO A 116 2.222 -12.037 8.646 1.00 0.55 H new ATOM 0 HG3 PRO A 116 0.723 -11.895 9.543 1.00 0.55 H new ATOM 0 HD2 PRO A 116 0.681 -12.479 6.914 1.00 0.50 H new ATOM 0 HD3 PRO A 116 -0.553 -11.443 7.605 1.00 0.50 H new ATOM 286 N SER A 117 3.793 -10.306 6.480 1.00 0.36 N ATOM 287 CA SER A 117 5.198 -10.280 6.087 1.00 0.37 C ATOM 288 C SER A 117 5.499 -9.054 5.222 1.00 0.38 C ATOM 289 O SER A 117 6.650 -8.630 5.113 1.00 0.56 O ATOM 290 CB SER A 117 5.567 -11.563 5.339 1.00 0.37 C ATOM 291 OG SER A 117 6.952 -11.611 5.041 1.00 1.30 O ATOM 0 H SER A 117 3.272 -11.113 6.137 1.00 0.36 H new ATOM 0 HA SER A 117 5.803 -10.217 6.991 1.00 0.37 H new ATOM 0 HB2 SER A 117 5.293 -12.429 5.942 1.00 0.37 H new ATOM 0 HB3 SER A 117 4.993 -11.624 4.415 1.00 0.37 H new ATOM 0 HG SER A 117 7.156 -12.443 4.565 1.00 1.30 H new ATOM 297 N PHE A 118 4.461 -8.490 4.617 1.00 0.28 N ATOM 298 CA PHE A 118 4.607 -7.292 3.802 1.00 0.32 C ATOM 299 C PHE A 118 4.307 -6.058 4.638 1.00 0.44 C ATOM 300 O PHE A 118 3.187 -5.549 4.637 1.00 0.94 O ATOM 301 CB PHE A 118 3.672 -7.347 2.599 1.00 0.27 C ATOM 302 CG PHE A 118 3.856 -8.572 1.760 1.00 0.23 C ATOM 303 CD1 PHE A 118 3.237 -9.759 2.107 1.00 1.22 C ATOM 304 CD2 PHE A 118 4.638 -8.534 0.622 1.00 1.21 C ATOM 305 CE1 PHE A 118 3.396 -10.889 1.337 1.00 1.21 C ATOM 306 CE2 PHE A 118 4.801 -9.660 -0.154 1.00 1.23 C ATOM 307 CZ PHE A 118 4.178 -10.841 0.201 1.00 0.28 C ATOM 0 H PHE A 118 3.507 -8.845 4.676 1.00 0.28 H new ATOM 0 HA PHE A 118 5.634 -7.239 3.441 1.00 0.32 H new ATOM 0 HB2 PHE A 118 2.640 -7.306 2.948 1.00 0.27 H new ATOM 0 HB3 PHE A 118 3.835 -6.464 1.981 1.00 0.27 H new ATOM 0 HD1 PHE A 118 2.621 -9.800 2.993 1.00 1.22 H new ATOM 0 HD2 PHE A 118 5.126 -7.613 0.338 1.00 1.21 H new ATOM 0 HE1 PHE A 118 2.910 -11.811 1.621 1.00 1.21 H new ATOM 0 HE2 PHE A 118 5.416 -9.620 -1.041 1.00 1.23 H new ATOM 0 HZ PHE A 118 4.303 -11.724 -0.409 1.00 0.28 H new ATOM 317 N THR A 119 5.320 -5.587 5.349 1.00 0.39 N ATOM 318 CA THR A 119 5.175 -4.457 6.251 1.00 0.39 C ATOM 319 C THR A 119 4.687 -3.210 5.519 1.00 0.42 C ATOM 320 O THR A 119 3.733 -2.562 5.944 1.00 0.45 O ATOM 321 CB THR A 119 6.514 -4.141 6.942 1.00 0.44 C ATOM 322 OG1 THR A 119 6.933 -5.263 7.731 1.00 0.48 O ATOM 323 CG2 THR A 119 6.399 -2.900 7.818 1.00 0.45 C ATOM 0 H THR A 119 6.262 -5.976 5.317 1.00 0.39 H new ATOM 0 HA THR A 119 4.431 -4.737 6.997 1.00 0.39 H new ATOM 0 HB THR A 119 7.259 -3.944 6.171 1.00 0.44 H new ATOM 0 HG1 THR A 119 7.786 -5.056 8.167 1.00 0.48 H new ATOM 0 HG21 THR A 119 7.359 -2.700 8.294 1.00 0.45 H new ATOM 0 HG22 THR A 119 6.114 -2.046 7.204 1.00 0.45 H new ATOM 0 HG23 THR A 119 5.642 -3.065 8.584 1.00 0.45 H new ATOM 331 N HIS A 120 5.340 -2.888 4.417 1.00 0.44 N ATOM 332 CA HIS A 120 5.049 -1.663 3.690 1.00 0.51 C ATOM 333 C HIS A 120 3.686 -1.731 3.018 1.00 0.47 C ATOM 334 O HIS A 120 2.906 -0.786 3.085 1.00 0.57 O ATOM 335 CB HIS A 120 6.146 -1.387 2.669 1.00 0.60 C ATOM 336 CG HIS A 120 7.481 -1.193 3.302 1.00 0.92 C ATOM 337 ND1 HIS A 120 7.739 -0.198 4.213 1.00 1.09 N ATOM 338 CD2 HIS A 120 8.619 -1.901 3.187 1.00 1.19 C ATOM 339 CE1 HIS A 120 8.979 -0.309 4.639 1.00 1.40 C ATOM 340 NE2 HIS A 120 9.539 -1.336 4.033 1.00 1.47 N ATOM 0 H HIS A 120 6.078 -3.459 4.004 1.00 0.44 H new ATOM 0 HA HIS A 120 5.021 -0.839 4.403 1.00 0.51 H new ATOM 0 HB2 HIS A 120 6.199 -2.217 1.965 1.00 0.60 H new ATOM 0 HB3 HIS A 120 5.887 -0.497 2.095 1.00 0.60 H new ATOM 0 HD1 HIS A 120 7.074 0.515 4.512 1.00 1.09 H new ATOM 0 HD2 HIS A 120 8.779 -2.756 2.547 1.00 1.19 H new ATOM 0 HE1 HIS A 120 9.457 0.334 5.363 1.00 1.40 H new ATOM 349 N ALA A 121 3.396 -2.856 2.389 1.00 0.37 N ATOM 350 CA ALA A 121 2.096 -3.065 1.769 1.00 0.34 C ATOM 351 C ALA A 121 0.993 -2.938 2.804 1.00 0.38 C ATOM 352 O ALA A 121 -0.055 -2.340 2.555 1.00 0.47 O ATOM 353 CB ALA A 121 2.044 -4.430 1.109 1.00 0.27 C ATOM 0 H ALA A 121 4.042 -3.640 2.293 1.00 0.37 H new ATOM 0 HA ALA A 121 1.946 -2.302 1.005 1.00 0.34 H new ATOM 0 HB1 ALA A 121 1.067 -4.575 0.649 1.00 0.27 H new ATOM 0 HB2 ALA A 121 2.818 -4.494 0.344 1.00 0.27 H new ATOM 0 HB3 ALA A 121 2.210 -5.203 1.859 1.00 0.27 H new ATOM 359 N MET A 122 1.261 -3.479 3.977 1.00 0.35 N ATOM 360 CA MET A 122 0.325 -3.425 5.080 1.00 0.34 C ATOM 361 C MET A 122 0.205 -2.009 5.639 1.00 0.39 C ATOM 362 O MET A 122 -0.888 -1.566 6.003 1.00 0.41 O ATOM 363 CB MET A 122 0.756 -4.403 6.174 1.00 0.37 C ATOM 364 CG MET A 122 0.370 -5.848 5.904 1.00 0.38 C ATOM 365 SD MET A 122 -1.292 -6.262 6.478 1.00 0.49 S ATOM 366 CE MET A 122 -2.309 -5.153 5.507 1.00 0.63 C ATOM 0 H MET A 122 2.131 -3.966 4.190 1.00 0.35 H new ATOM 0 HA MET A 122 -0.659 -3.715 4.710 1.00 0.34 H new ATOM 0 HB2 MET A 122 1.838 -4.344 6.293 1.00 0.37 H new ATOM 0 HB3 MET A 122 0.313 -4.091 7.120 1.00 0.37 H new ATOM 0 HG2 MET A 122 0.436 -6.040 4.833 1.00 0.38 H new ATOM 0 HG3 MET A 122 1.090 -6.506 6.391 1.00 0.38 H new ATOM 0 HE1 MET A 122 -3.336 -5.188 5.872 1.00 0.63 H new ATOM 0 HE2 MET A 122 -1.926 -4.136 5.596 1.00 0.63 H new ATOM 0 HE3 MET A 122 -2.285 -5.459 4.461 1.00 0.63 H new ATOM 376 N GLN A 123 1.327 -1.297 5.701 1.00 0.44 N ATOM 377 CA GLN A 123 1.327 0.057 6.247 1.00 0.53 C ATOM 378 C GLN A 123 0.581 1.007 5.322 1.00 0.54 C ATOM 379 O GLN A 123 -0.212 1.831 5.775 1.00 0.62 O ATOM 380 CB GLN A 123 2.753 0.564 6.519 1.00 0.65 C ATOM 381 CG GLN A 123 3.468 1.138 5.307 1.00 0.83 C ATOM 382 CD GLN A 123 4.901 1.540 5.598 1.00 1.12 C ATOM 383 OE1 GLN A 123 5.760 1.485 4.722 1.00 1.60 O ATOM 384 NE2 GLN A 123 5.177 1.941 6.828 1.00 1.76 N ATOM 0 H GLN A 123 2.238 -1.630 5.384 1.00 0.44 H new ATOM 0 HA GLN A 123 0.807 0.025 7.205 1.00 0.53 H new ATOM 0 HB2 GLN A 123 2.710 1.329 7.294 1.00 0.65 H new ATOM 0 HB3 GLN A 123 3.346 -0.259 6.917 1.00 0.65 H new ATOM 0 HG2 GLN A 123 3.459 0.401 4.504 1.00 0.83 H new ATOM 0 HG3 GLN A 123 2.919 2.008 4.947 1.00 0.83 H new ATOM 0 HE21 GLN A 123 4.439 1.975 7.531 1.00 1.76 H new ATOM 0 HE22 GLN A 123 6.128 2.217 7.073 1.00 1.76 H new ATOM 393 N LEU A 124 0.827 0.885 4.034 1.00 0.49 N ATOM 394 CA LEU A 124 0.256 1.791 3.063 1.00 0.50 C ATOM 395 C LEU A 124 -1.252 1.585 2.936 1.00 0.45 C ATOM 396 O LEU A 124 -2.004 2.544 2.753 1.00 0.52 O ATOM 397 CB LEU A 124 1.001 1.634 1.749 1.00 0.50 C ATOM 398 CG LEU A 124 2.482 2.007 1.843 1.00 0.56 C ATOM 399 CD1 LEU A 124 3.268 1.386 0.707 1.00 0.49 C ATOM 400 CD2 LEU A 124 2.649 3.517 1.845 1.00 0.83 C ATOM 0 H LEU A 124 1.424 0.161 3.634 1.00 0.49 H new ATOM 0 HA LEU A 124 0.377 2.823 3.393 1.00 0.50 H new ATOM 0 HB2 LEU A 124 0.915 0.601 1.412 1.00 0.50 H new ATOM 0 HB3 LEU A 124 0.524 2.257 0.993 1.00 0.50 H new ATOM 0 HG LEU A 124 2.874 1.613 2.781 1.00 0.56 H new ATOM 0 HD11 LEU A 124 4.318 1.666 0.795 1.00 0.49 H new ATOM 0 HD12 LEU A 124 3.176 0.301 0.752 1.00 0.49 H new ATOM 0 HD13 LEU A 124 2.876 1.744 -0.245 1.00 0.49 H new ATOM 0 HD21 LEU A 124 3.708 3.766 1.912 1.00 0.83 H new ATOM 0 HD22 LEU A 124 2.237 3.930 0.924 1.00 0.83 H new ATOM 0 HD23 LEU A 124 2.122 3.940 2.700 1.00 0.83 H new ATOM 412 N LEU A 125 -1.685 0.330 3.057 1.00 0.37 N ATOM 413 CA LEU A 125 -3.112 0.013 3.110 1.00 0.35 C ATOM 414 C LEU A 125 -3.733 0.678 4.327 1.00 0.46 C ATOM 415 O LEU A 125 -4.844 1.197 4.272 1.00 0.52 O ATOM 416 CB LEU A 125 -3.333 -1.496 3.223 1.00 0.28 C ATOM 417 CG LEU A 125 -3.360 -2.285 1.921 1.00 0.25 C ATOM 418 CD1 LEU A 125 -3.340 -3.770 2.237 1.00 0.21 C ATOM 419 CD2 LEU A 125 -4.600 -1.936 1.112 1.00 0.33 C ATOM 0 H LEU A 125 -1.070 -0.481 3.120 1.00 0.37 H new ATOM 0 HA LEU A 125 -3.574 0.377 2.192 1.00 0.35 H new ATOM 0 HB2 LEU A 125 -2.546 -1.908 3.854 1.00 0.28 H new ATOM 0 HB3 LEU A 125 -4.277 -1.663 3.741 1.00 0.28 H new ATOM 0 HG LEU A 125 -2.483 -2.027 1.327 1.00 0.25 H new ATOM 0 HD11 LEU A 125 -3.359 -4.340 1.308 1.00 0.21 H new ATOM 0 HD12 LEU A 125 -2.434 -4.012 2.792 1.00 0.21 H new ATOM 0 HD13 LEU A 125 -4.213 -4.026 2.838 1.00 0.21 H new ATOM 0 HD21 LEU A 125 -4.603 -2.509 0.185 1.00 0.33 H new ATOM 0 HD22 LEU A 125 -5.492 -2.177 1.690 1.00 0.33 H new ATOM 0 HD23 LEU A 125 -4.595 -0.871 0.880 1.00 0.33 H new ATOM 431 N THR A 126 -2.986 0.672 5.414 1.00 0.55 N ATOM 432 CA THR A 126 -3.480 1.213 6.663 1.00 0.74 C ATOM 433 C THR A 126 -3.593 2.733 6.576 1.00 0.92 C ATOM 434 O THR A 126 -4.600 3.321 6.971 1.00 1.07 O ATOM 435 CB THR A 126 -2.563 0.811 7.834 1.00 0.81 C ATOM 436 OG1 THR A 126 -2.579 -0.617 7.991 1.00 0.86 O ATOM 437 CG2 THR A 126 -2.989 1.489 9.130 1.00 0.91 C ATOM 0 H THR A 126 -2.037 0.299 5.457 1.00 0.55 H new ATOM 0 HA THR A 126 -4.471 0.798 6.846 1.00 0.74 H new ATOM 0 HB THR A 126 -1.549 1.140 7.605 1.00 0.81 H new ATOM 0 HG1 THR A 126 -2.000 -1.027 7.315 1.00 0.86 H new ATOM 0 HG21 THR A 126 -2.322 1.184 9.936 1.00 0.91 H new ATOM 0 HG22 THR A 126 -2.940 2.571 9.008 1.00 0.91 H new ATOM 0 HG23 THR A 126 -4.010 1.197 9.374 1.00 0.91 H new ATOM 445 N ALA A 127 -2.556 3.352 6.027 1.00 0.96 N ATOM 446 CA ALA A 127 -2.489 4.800 5.913 1.00 1.09 C ATOM 447 C ALA A 127 -3.614 5.363 5.046 1.00 1.18 C ATOM 448 O ALA A 127 -4.237 6.363 5.400 1.00 1.38 O ATOM 449 CB ALA A 127 -1.137 5.199 5.351 1.00 1.18 C ATOM 0 H ALA A 127 -1.742 2.866 5.650 1.00 0.96 H new ATOM 0 HA ALA A 127 -2.615 5.223 6.910 1.00 1.09 H new ATOM 0 HB1 ALA A 127 -1.085 6.284 5.265 1.00 1.18 H new ATOM 0 HB2 ALA A 127 -0.348 4.850 6.017 1.00 1.18 H new ATOM 0 HB3 ALA A 127 -1.005 4.750 4.367 1.00 1.18 H new ATOM 455 N GLU A 128 -3.862 4.730 3.899 1.00 1.13 N ATOM 456 CA GLU A 128 -4.915 5.193 2.995 1.00 1.31 C ATOM 457 C GLU A 128 -6.278 5.087 3.662 1.00 1.38 C ATOM 458 O GLU A 128 -7.136 5.955 3.494 1.00 1.61 O ATOM 459 CB GLU A 128 -4.921 4.404 1.690 1.00 1.35 C ATOM 460 CG GLU A 128 -5.862 4.983 0.645 1.00 1.47 C ATOM 461 CD GLU A 128 -5.513 6.413 0.271 1.00 1.46 C ATOM 462 OE1 GLU A 128 -6.352 7.313 0.489 1.00 2.02 O ATOM 463 OE2 GLU A 128 -4.396 6.647 -0.226 1.00 1.95 O ATOM 0 H GLU A 128 -3.355 3.906 3.577 1.00 1.13 H new ATOM 0 HA GLU A 128 -4.707 6.237 2.763 1.00 1.31 H new ATOM 0 HB2 GLU A 128 -3.910 4.377 1.284 1.00 1.35 H new ATOM 0 HB3 GLU A 128 -5.208 3.373 1.897 1.00 1.35 H new ATOM 0 HG2 GLU A 128 -5.833 4.360 -0.249 1.00 1.47 H new ATOM 0 HG3 GLU A 128 -6.884 4.950 1.023 1.00 1.47 H new ATOM 470 N ILE A 129 -6.460 4.030 4.436 1.00 1.24 N ATOM 471 CA ILE A 129 -7.688 3.858 5.186 1.00 1.42 C ATOM 472 C ILE A 129 -7.859 4.998 6.178 1.00 1.64 C ATOM 473 O ILE A 129 -8.951 5.556 6.314 1.00 1.92 O ATOM 474 CB ILE A 129 -7.723 2.503 5.915 1.00 1.32 C ATOM 475 CG1 ILE A 129 -7.812 1.382 4.885 1.00 1.14 C ATOM 476 CG2 ILE A 129 -8.894 2.434 6.889 1.00 1.59 C ATOM 477 CD1 ILE A 129 -7.675 0.000 5.471 1.00 1.01 C ATOM 0 H ILE A 129 -5.776 3.283 4.560 1.00 1.24 H new ATOM 0 HA ILE A 129 -8.517 3.872 4.478 1.00 1.42 H new ATOM 0 HB ILE A 129 -6.808 2.389 6.496 1.00 1.32 H new ATOM 0 HG12 ILE A 129 -8.769 1.453 4.367 1.00 1.14 H new ATOM 0 HG13 ILE A 129 -7.033 1.527 4.137 1.00 1.14 H new ATOM 0 HG21 ILE A 129 -8.894 1.466 7.390 1.00 1.59 H new ATOM 0 HG22 ILE A 129 -8.797 3.226 7.631 1.00 1.59 H new ATOM 0 HG23 ILE A 129 -9.829 2.560 6.343 1.00 1.59 H new ATOM 0 HD11 ILE A 129 -7.749 -0.741 4.676 1.00 1.01 H new ATOM 0 HD12 ILE A 129 -6.707 -0.092 5.964 1.00 1.01 H new ATOM 0 HD13 ILE A 129 -8.470 -0.167 6.198 1.00 1.01 H new ATOM 679 N LEU B 104 13.046 2.313 -0.373 1.00 2.70 N ATOM 680 CA LEU B 104 12.617 2.110 -1.754 1.00 2.55 C ATOM 681 C LEU B 104 12.673 0.625 -2.166 1.00 2.53 C ATOM 682 O LEU B 104 11.656 0.067 -2.582 1.00 2.25 O ATOM 683 CB LEU B 104 13.467 2.980 -2.691 1.00 2.85 C ATOM 684 CG LEU B 104 13.142 2.884 -4.182 1.00 2.83 C ATOM 685 CD1 LEU B 104 11.688 3.245 -4.442 1.00 2.46 C ATOM 686 CD2 LEU B 104 14.071 3.798 -4.965 1.00 3.18 C ATOM 0 HA LEU B 104 11.573 2.414 -1.835 1.00 2.55 H new ATOM 0 HB2 LEU B 104 13.360 4.020 -2.383 1.00 2.85 H new ATOM 0 HB3 LEU B 104 14.514 2.712 -2.551 1.00 2.85 H new ATOM 0 HG LEU B 104 13.293 1.856 -4.512 1.00 2.83 H new ATOM 0 HD11 LEU B 104 11.480 3.170 -5.509 1.00 2.46 H new ATOM 0 HD12 LEU B 104 11.040 2.559 -3.896 1.00 2.46 H new ATOM 0 HD13 LEU B 104 11.501 4.265 -4.107 1.00 2.46 H new ATOM 0 HD21 LEU B 104 13.839 3.729 -6.028 1.00 3.18 H new ATOM 0 HD22 LEU B 104 13.937 4.827 -4.630 1.00 3.18 H new ATOM 0 HD23 LEU B 104 15.105 3.495 -4.799 1.00 3.18 H new ATOM 698 N PRO B 105 13.845 -0.049 -2.061 1.00 2.88 N ATOM 699 CA PRO B 105 13.970 -1.470 -2.410 1.00 2.95 C ATOM 700 C PRO B 105 13.066 -2.365 -1.564 1.00 2.65 C ATOM 701 O PRO B 105 12.660 -3.441 -2.001 1.00 2.62 O ATOM 702 CB PRO B 105 15.443 -1.791 -2.148 1.00 3.43 C ATOM 703 CG PRO B 105 15.879 -0.736 -1.204 1.00 3.51 C ATOM 704 CD PRO B 105 15.141 0.497 -1.631 1.00 3.28 C ATOM 0 HA PRO B 105 13.664 -1.654 -3.440 1.00 2.95 H new ATOM 0 HB2 PRO B 105 15.564 -2.785 -1.718 1.00 3.43 H new ATOM 0 HB3 PRO B 105 16.026 -1.768 -3.069 1.00 3.43 H new ATOM 0 HG2 PRO B 105 15.638 -1.003 -0.175 1.00 3.51 H new ATOM 0 HG3 PRO B 105 16.958 -0.586 -1.251 1.00 3.51 H new ATOM 0 HD2 PRO B 105 15.031 1.209 -0.813 1.00 3.28 H new ATOM 0 HD3 PRO B 105 15.652 1.017 -2.441 1.00 3.28 H new ATOM 712 N GLU B 106 12.762 -1.936 -0.349 1.00 2.53 N ATOM 713 CA GLU B 106 11.832 -2.671 0.487 1.00 2.35 C ATOM 714 C GLU B 106 10.456 -2.705 -0.166 1.00 1.89 C ATOM 715 O GLU B 106 9.800 -3.744 -0.222 1.00 1.84 O ATOM 716 CB GLU B 106 11.716 -2.017 1.858 1.00 2.43 C ATOM 717 CG GLU B 106 13.016 -1.979 2.646 1.00 2.88 C ATOM 718 CD GLU B 106 13.696 -3.328 2.755 1.00 3.33 C ATOM 719 OE1 GLU B 106 14.621 -3.597 1.958 1.00 3.62 O ATOM 720 OE2 GLU B 106 13.326 -4.119 3.643 1.00 3.71 O ATOM 0 H GLU B 106 13.143 -1.090 0.075 1.00 2.53 H new ATOM 0 HA GLU B 106 12.208 -3.687 0.604 1.00 2.35 H new ATOM 0 HB2 GLU B 106 11.352 -0.997 1.731 1.00 2.43 H new ATOM 0 HB3 GLU B 106 10.967 -2.553 2.441 1.00 2.43 H new ATOM 0 HG2 GLU B 106 13.699 -1.274 2.172 1.00 2.88 H new ATOM 0 HG3 GLU B 106 12.813 -1.601 3.648 1.00 2.88 H new ATOM 727 N LEU B 107 10.041 -1.550 -0.669 1.00 1.63 N ATOM 728 CA LEU B 107 8.752 -1.416 -1.330 1.00 1.23 C ATOM 729 C LEU B 107 8.703 -2.258 -2.603 1.00 1.08 C ATOM 730 O LEU B 107 7.727 -2.956 -2.853 1.00 0.96 O ATOM 731 CB LEU B 107 8.493 0.045 -1.686 1.00 1.21 C ATOM 732 CG LEU B 107 8.366 1.007 -0.508 1.00 1.31 C ATOM 733 CD1 LEU B 107 8.446 2.439 -0.996 1.00 1.42 C ATOM 734 CD2 LEU B 107 7.058 0.780 0.227 1.00 1.19 C ATOM 0 H LEU B 107 10.584 -0.687 -0.631 1.00 1.63 H new ATOM 0 HA LEU B 107 7.984 -1.769 -0.642 1.00 1.23 H new ATOM 0 HB2 LEU B 107 9.304 0.392 -2.327 1.00 1.21 H new ATOM 0 HB3 LEU B 107 7.577 0.098 -2.274 1.00 1.21 H new ATOM 0 HG LEU B 107 9.188 0.820 0.183 1.00 1.31 H new ATOM 0 HD11 LEU B 107 8.354 3.118 -0.148 1.00 1.42 H new ATOM 0 HD12 LEU B 107 9.404 2.602 -1.490 1.00 1.42 H new ATOM 0 HD13 LEU B 107 7.637 2.629 -1.702 1.00 1.42 H new ATOM 0 HD21 LEU B 107 6.985 1.475 1.064 1.00 1.19 H new ATOM 0 HD22 LEU B 107 6.224 0.945 -0.455 1.00 1.19 H new ATOM 0 HD23 LEU B 107 7.024 -0.243 0.601 1.00 1.19 H new ATOM 746 N MET B 108 9.771 -2.193 -3.392 1.00 1.26 N ATOM 747 CA MET B 108 9.843 -2.943 -4.647 1.00 1.26 C ATOM 748 C MET B 108 9.832 -4.452 -4.397 1.00 1.17 C ATOM 749 O MET B 108 9.241 -5.208 -5.164 1.00 1.13 O ATOM 750 CB MET B 108 11.083 -2.536 -5.463 1.00 1.64 C ATOM 751 CG MET B 108 12.410 -3.007 -4.901 1.00 1.96 C ATOM 752 SD MET B 108 13.814 -2.507 -5.917 1.00 2.39 S ATOM 753 CE MET B 108 13.632 -0.723 -5.904 1.00 2.67 C ATOM 0 H MET B 108 10.598 -1.631 -3.188 1.00 1.26 H new ATOM 0 HA MET B 108 8.955 -2.694 -5.228 1.00 1.26 H new ATOM 0 HB2 MET B 108 10.976 -2.927 -6.475 1.00 1.64 H new ATOM 0 HB3 MET B 108 11.105 -1.449 -5.542 1.00 1.64 H new ATOM 0 HG2 MET B 108 12.535 -2.609 -3.894 1.00 1.96 H new ATOM 0 HG3 MET B 108 12.398 -4.094 -4.815 1.00 1.96 H new ATOM 0 HE1 MET B 108 14.614 -0.258 -5.814 1.00 2.67 H new ATOM 0 HE2 MET B 108 13.160 -0.399 -6.832 1.00 2.67 H new ATOM 0 HE3 MET B 108 13.011 -0.427 -5.058 1.00 2.67 H new ATOM 763 N ALA B 109 10.459 -4.886 -3.308 1.00 1.27 N ATOM 764 CA ALA B 109 10.503 -6.307 -2.983 1.00 1.30 C ATOM 765 C ALA B 109 9.122 -6.820 -2.579 1.00 0.99 C ATOM 766 O ALA B 109 8.679 -7.871 -3.047 1.00 1.01 O ATOM 767 CB ALA B 109 11.528 -6.577 -1.890 1.00 1.60 C ATOM 0 H ALA B 109 10.939 -4.281 -2.642 1.00 1.27 H new ATOM 0 HA ALA B 109 10.810 -6.850 -3.877 1.00 1.30 H new ATOM 0 HB1 ALA B 109 11.545 -7.643 -1.662 1.00 1.60 H new ATOM 0 HB2 ALA B 109 12.515 -6.263 -2.231 1.00 1.60 H new ATOM 0 HB3 ALA B 109 11.259 -6.019 -0.993 1.00 1.60 H new ATOM 773 N GLU B 110 8.443 -6.068 -1.722 1.00 0.80 N ATOM 774 CA GLU B 110 7.084 -6.430 -1.323 1.00 0.62 C ATOM 775 C GLU B 110 6.152 -6.323 -2.529 1.00 0.45 C ATOM 776 O GLU B 110 5.279 -7.153 -2.741 1.00 0.54 O ATOM 777 CB GLU B 110 6.585 -5.525 -0.198 1.00 0.56 C ATOM 778 CG GLU B 110 7.309 -5.720 1.125 1.00 0.60 C ATOM 779 CD GLU B 110 6.693 -4.898 2.238 1.00 0.83 C ATOM 780 OE1 GLU B 110 7.381 -4.617 3.240 1.00 1.49 O ATOM 781 OE2 GLU B 110 5.513 -4.516 2.111 1.00 1.48 O ATOM 0 H GLU B 110 8.802 -5.215 -1.294 1.00 0.80 H new ATOM 0 HA GLU B 110 7.092 -7.456 -0.956 1.00 0.62 H new ATOM 0 HB2 GLU B 110 6.692 -4.486 -0.508 1.00 0.56 H new ATOM 0 HB3 GLU B 110 5.521 -5.705 -0.047 1.00 0.56 H new ATOM 0 HG2 GLU B 110 7.286 -6.775 1.398 1.00 0.60 H new ATOM 0 HG3 GLU B 110 8.357 -5.444 1.008 1.00 0.60 H new ATOM 788 N LYS B 111 6.393 -5.288 -3.311 1.00 0.41 N ATOM 789 CA LYS B 111 5.612 -5.077 -4.526 1.00 0.46 C ATOM 790 C LYS B 111 5.726 -6.282 -5.468 1.00 0.47 C ATOM 791 O LYS B 111 4.728 -6.765 -6.002 1.00 0.52 O ATOM 792 CB LYS B 111 6.063 -3.790 -5.222 1.00 0.63 C ATOM 793 CG LYS B 111 5.628 -3.675 -6.671 1.00 0.79 C ATOM 794 CD LYS B 111 6.053 -2.343 -7.265 1.00 0.89 C ATOM 795 CE LYS B 111 5.743 -2.252 -8.750 1.00 1.15 C ATOM 796 NZ LYS B 111 4.284 -2.335 -9.032 1.00 1.89 N ATOM 0 H LYS B 111 7.112 -4.586 -3.135 1.00 0.41 H new ATOM 0 HA LYS B 111 4.562 -4.973 -4.251 1.00 0.46 H new ATOM 0 HB2 LYS B 111 5.672 -2.936 -4.669 1.00 0.63 H new ATOM 0 HB3 LYS B 111 7.150 -3.728 -5.176 1.00 0.63 H new ATOM 0 HG2 LYS B 111 6.062 -4.490 -7.250 1.00 0.79 H new ATOM 0 HG3 LYS B 111 4.545 -3.778 -6.738 1.00 0.79 H new ATOM 0 HD2 LYS B 111 5.545 -1.534 -6.739 1.00 0.89 H new ATOM 0 HD3 LYS B 111 7.123 -2.202 -7.110 1.00 0.89 H new ATOM 0 HE2 LYS B 111 6.133 -1.313 -9.143 1.00 1.15 H new ATOM 0 HE3 LYS B 111 6.258 -3.056 -9.276 1.00 1.15 H new ATOM 0 HZ1 LYS B 111 4.102 -2.035 -10.011 1.00 1.89 H new ATOM 0 HZ2 LYS B 111 3.961 -3.315 -8.905 1.00 1.89 H new ATOM 0 HZ3 LYS B 111 3.768 -1.713 -8.378 1.00 1.89 H new ATOM 810 N ASP B 112 6.943 -6.766 -5.659 1.00 0.49 N ATOM 811 CA ASP B 112 7.193 -7.918 -6.525 1.00 0.58 C ATOM 812 C ASP B 112 6.618 -9.210 -5.936 1.00 0.53 C ATOM 813 O ASP B 112 6.203 -10.104 -6.671 1.00 0.63 O ATOM 814 CB ASP B 112 8.701 -8.076 -6.748 1.00 0.72 C ATOM 815 CG ASP B 112 9.058 -9.291 -7.585 1.00 2.65 C ATOM 816 OD1 ASP B 112 9.220 -10.392 -7.017 1.00 3.03 O ATOM 817 OD2 ASP B 112 9.203 -9.147 -8.816 1.00 3.08 O ATOM 0 H ASP B 112 7.781 -6.379 -5.225 1.00 0.49 H new ATOM 0 HA ASP B 112 6.692 -7.736 -7.476 1.00 0.58 H new ATOM 0 HB2 ASP B 112 9.085 -7.181 -7.237 1.00 0.72 H new ATOM 0 HB3 ASP B 112 9.199 -8.150 -5.781 1.00 0.72 H new ATOM 822 N SER B 113 6.578 -9.291 -4.614 1.00 0.44 N ATOM 823 CA SER B 113 6.216 -10.529 -3.932 1.00 0.43 C ATOM 824 C SER B 113 4.738 -10.573 -3.539 1.00 0.35 C ATOM 825 O SER B 113 4.207 -11.630 -3.202 1.00 0.40 O ATOM 826 CB SER B 113 7.089 -10.687 -2.688 1.00 0.44 C ATOM 827 OG SER B 113 8.466 -10.646 -3.029 1.00 0.55 O ATOM 0 H SER B 113 6.792 -8.513 -3.990 1.00 0.44 H new ATOM 0 HA SER B 113 6.384 -11.353 -4.626 1.00 0.43 H new ATOM 0 HB2 SER B 113 6.862 -9.893 -1.976 1.00 0.44 H new ATOM 0 HB3 SER B 113 6.860 -11.632 -2.195 1.00 0.44 H new ATOM 0 HG SER B 113 8.760 -9.713 -3.092 1.00 0.55 H new ATOM 833 N LEU B 114 4.081 -9.428 -3.580 1.00 0.27 N ATOM 834 CA LEU B 114 2.701 -9.319 -3.132 1.00 0.23 C ATOM 835 C LEU B 114 1.747 -9.921 -4.158 1.00 0.27 C ATOM 836 O LEU B 114 1.977 -9.832 -5.367 1.00 0.30 O ATOM 837 CB LEU B 114 2.359 -7.854 -2.883 1.00 0.17 C ATOM 838 CG LEU B 114 1.138 -7.605 -1.994 1.00 0.14 C ATOM 839 CD1 LEU B 114 1.483 -7.846 -0.530 1.00 0.14 C ATOM 840 CD2 LEU B 114 0.619 -6.195 -2.189 1.00 0.16 C ATOM 0 H LEU B 114 4.482 -8.554 -3.921 1.00 0.27 H new ATOM 0 HA LEU B 114 2.589 -9.877 -2.203 1.00 0.23 H new ATOM 0 HB2 LEU B 114 3.223 -7.369 -2.428 1.00 0.17 H new ATOM 0 HB3 LEU B 114 2.191 -7.369 -3.845 1.00 0.17 H new ATOM 0 HG LEU B 114 0.355 -8.306 -2.283 1.00 0.14 H new ATOM 0 HD11 LEU B 114 0.602 -7.664 0.086 1.00 0.14 H new ATOM 0 HD12 LEU B 114 1.811 -8.877 -0.398 1.00 0.14 H new ATOM 0 HD13 LEU B 114 2.283 -7.170 -0.229 1.00 0.14 H new ATOM 0 HD21 LEU B 114 -0.249 -6.035 -1.549 1.00 0.16 H new ATOM 0 HD22 LEU B 114 1.399 -5.481 -1.927 1.00 0.16 H new ATOM 0 HD23 LEU B 114 0.333 -6.054 -3.231 1.00 0.16 H new ATOM 852 N ASP B 115 0.689 -10.549 -3.661 1.00 0.29 N ATOM 853 CA ASP B 115 -0.298 -11.200 -4.513 1.00 0.34 C ATOM 854 C ASP B 115 -1.139 -10.158 -5.254 1.00 0.33 C ATOM 855 O ASP B 115 -1.659 -9.219 -4.646 1.00 0.29 O ATOM 856 CB ASP B 115 -1.201 -12.103 -3.667 1.00 0.37 C ATOM 857 CG ASP B 115 -2.072 -13.014 -4.510 1.00 0.49 C ATOM 858 OD1 ASP B 115 -3.107 -12.550 -5.022 1.00 1.23 O ATOM 859 OD2 ASP B 115 -1.735 -14.204 -4.650 1.00 1.21 O ATOM 0 H ASP B 115 0.492 -10.621 -2.663 1.00 0.29 H new ATOM 0 HA ASP B 115 0.224 -11.809 -5.251 1.00 0.34 H new ATOM 0 HB2 ASP B 115 -0.583 -12.709 -3.004 1.00 0.37 H new ATOM 0 HB3 ASP B 115 -1.836 -11.484 -3.034 1.00 0.37 H new ATOM 864 N PRO B 116 -1.286 -10.320 -6.579 1.00 0.41 N ATOM 865 CA PRO B 116 -1.986 -9.353 -7.442 1.00 0.46 C ATOM 866 C PRO B 116 -3.474 -9.214 -7.122 1.00 0.42 C ATOM 867 O PRO B 116 -4.116 -8.256 -7.557 1.00 0.47 O ATOM 868 CB PRO B 116 -1.796 -9.920 -8.849 1.00 0.55 C ATOM 869 CG PRO B 116 -1.551 -11.372 -8.634 1.00 0.55 C ATOM 870 CD PRO B 116 -0.775 -11.465 -7.353 1.00 0.50 C ATOM 0 HA PRO B 116 -1.585 -8.348 -7.308 1.00 0.46 H new ATOM 0 HB2 PRO B 116 -2.678 -9.753 -9.467 1.00 0.55 H new ATOM 0 HB3 PRO B 116 -0.956 -9.447 -9.358 1.00 0.55 H new ATOM 0 HG2 PRO B 116 -2.490 -11.922 -8.564 1.00 0.55 H new ATOM 0 HG3 PRO B 116 -0.990 -11.802 -9.464 1.00 0.55 H new ATOM 0 HD2 PRO B 116 -0.952 -12.411 -6.841 1.00 0.50 H new ATOM 0 HD3 PRO B 116 0.299 -11.391 -7.524 1.00 0.50 H new ATOM 878 N SER B 117 -4.024 -10.178 -6.384 1.00 0.36 N ATOM 879 CA SER B 117 -5.427 -10.126 -5.985 1.00 0.37 C ATOM 880 C SER B 117 -5.696 -8.903 -5.106 1.00 0.38 C ATOM 881 O SER B 117 -6.834 -8.449 -4.987 1.00 0.56 O ATOM 882 CB SER B 117 -5.817 -11.411 -5.248 1.00 0.37 C ATOM 883 OG SER B 117 -7.204 -11.449 -4.952 1.00 1.30 O ATOM 0 H SER B 117 -3.520 -11.001 -6.052 1.00 0.36 H new ATOM 0 HA SER B 117 -6.037 -10.040 -6.884 1.00 0.37 H new ATOM 0 HB2 SER B 117 -5.552 -12.275 -5.858 1.00 0.37 H new ATOM 0 HB3 SER B 117 -5.246 -11.487 -4.323 1.00 0.37 H new ATOM 0 HG SER B 117 -7.416 -12.283 -4.484 1.00 1.30 H new ATOM 889 N PHE B 118 -4.646 -8.369 -4.500 1.00 0.28 N ATOM 890 CA PHE B 118 -4.767 -7.177 -3.676 1.00 0.32 C ATOM 891 C PHE B 118 -4.449 -5.940 -4.502 1.00 0.44 C ATOM 892 O PHE B 118 -3.320 -5.453 -4.498 1.00 0.94 O ATOM 893 CB PHE B 118 -3.830 -7.257 -2.478 1.00 0.27 C ATOM 894 CG PHE B 118 -4.033 -8.484 -1.646 1.00 0.23 C ATOM 895 CD1 PHE B 118 -3.439 -9.679 -2.003 1.00 1.22 C ATOM 896 CD2 PHE B 118 -4.816 -8.442 -0.508 1.00 1.21 C ATOM 897 CE1 PHE B 118 -3.617 -10.811 -1.243 1.00 1.21 C ATOM 898 CE2 PHE B 118 -4.999 -9.571 0.260 1.00 1.23 C ATOM 899 CZ PHE B 118 -4.399 -10.760 -0.106 1.00 0.28 C ATOM 0 H PHE B 118 -3.699 -8.743 -4.564 1.00 0.28 H new ATOM 0 HA PHE B 118 -5.792 -7.110 -3.311 1.00 0.32 H new ATOM 0 HB2 PHE B 118 -2.799 -7.232 -2.830 1.00 0.27 H new ATOM 0 HB3 PHE B 118 -3.975 -6.375 -1.853 1.00 0.27 H new ATOM 0 HD1 PHE B 118 -2.826 -9.725 -2.891 1.00 1.22 H new ATOM 0 HD2 PHE B 118 -5.289 -7.515 -0.218 1.00 1.21 H new ATOM 0 HE1 PHE B 118 -3.146 -11.738 -1.535 1.00 1.21 H new ATOM 0 HE2 PHE B 118 -5.612 -9.526 1.148 1.00 1.23 H new ATOM 0 HZ PHE B 118 -4.541 -11.646 0.495 1.00 0.28 H new ATOM 909 N THR B 119 -5.453 -5.444 -5.208 1.00 0.39 N ATOM 910 CA THR B 119 -5.294 -4.307 -6.099 1.00 0.39 C ATOM 911 C THR B 119 -4.779 -3.074 -5.360 1.00 0.41 C ATOM 912 O THR B 119 -3.818 -2.435 -5.788 1.00 0.45 O ATOM 913 CB THR B 119 -6.632 -3.957 -6.774 1.00 0.44 C ATOM 914 OG1 THR B 119 -7.096 -5.066 -7.556 1.00 0.48 O ATOM 915 CG2 THR B 119 -6.494 -2.719 -7.649 1.00 0.45 C ATOM 0 H THR B 119 -6.401 -5.819 -5.179 1.00 0.39 H new ATOM 0 HA THR B 119 -4.561 -4.596 -6.852 1.00 0.39 H new ATOM 0 HB THR B 119 -7.361 -3.742 -5.993 1.00 0.44 H new ATOM 0 HG1 THR B 119 -7.949 -4.834 -7.980 1.00 0.48 H new ATOM 0 HG21 THR B 119 -7.454 -2.493 -8.114 1.00 0.45 H new ATOM 0 HG22 THR B 119 -6.180 -1.874 -7.037 1.00 0.45 H new ATOM 0 HG23 THR B 119 -5.749 -2.902 -8.424 1.00 0.45 H new ATOM 923 N HIS B 120 -5.419 -2.750 -4.251 1.00 0.44 N ATOM 924 CA HIS B 120 -5.107 -1.538 -3.511 1.00 0.51 C ATOM 925 C HIS B 120 -3.744 -1.635 -2.845 1.00 0.47 C ATOM 926 O HIS B 120 -2.948 -0.703 -2.905 1.00 0.57 O ATOM 927 CB HIS B 120 -6.196 -1.256 -2.485 1.00 0.60 C ATOM 928 CG HIS B 120 -7.529 -1.032 -3.112 1.00 0.92 C ATOM 929 ND1 HIS B 120 -7.771 -0.024 -4.012 1.00 1.09 N ATOM 930 CD2 HIS B 120 -8.677 -1.723 -3.005 1.00 1.19 C ATOM 931 CE1 HIS B 120 -9.013 -0.109 -4.438 1.00 1.40 C ATOM 932 NE2 HIS B 120 -9.588 -1.133 -3.844 1.00 1.47 N ATOM 0 H HIS B 120 -6.163 -3.313 -3.840 1.00 0.44 H new ATOM 0 HA HIS B 120 -5.068 -0.707 -4.215 1.00 0.51 H new ATOM 0 HB2 HIS B 120 -6.261 -2.093 -1.790 1.00 0.60 H new ATOM 0 HB3 HIS B 120 -5.921 -0.378 -1.901 1.00 0.60 H new ATOM 0 HD1 HIS B 120 -7.094 0.681 -4.305 1.00 1.09 H new ATOM 0 HD2 HIS B 120 -8.850 -2.583 -2.375 1.00 1.19 H new ATOM 0 HE1 HIS B 120 -9.481 0.550 -5.154 1.00 1.40 H new ATOM 941 N ALA B 121 -3.475 -2.770 -2.225 1.00 0.37 N ATOM 942 CA ALA B 121 -2.178 -3.013 -1.612 1.00 0.33 C ATOM 943 C ALA B 121 -1.076 -2.895 -2.650 1.00 0.38 C ATOM 944 O ALA B 121 -0.015 -2.323 -2.396 1.00 0.47 O ATOM 945 CB ALA B 121 -2.149 -4.385 -0.966 1.00 0.27 C ATOM 0 H ALA B 121 -4.137 -3.540 -2.132 1.00 0.37 H new ATOM 0 HA ALA B 121 -2.011 -2.262 -0.840 1.00 0.33 H new ATOM 0 HB1 ALA B 121 -1.173 -4.553 -0.512 1.00 0.27 H new ATOM 0 HB2 ALA B 121 -2.921 -4.442 -0.199 1.00 0.27 H new ATOM 0 HB3 ALA B 121 -2.333 -5.148 -1.723 1.00 0.27 H new ATOM 951 N MET B 122 -1.357 -3.421 -3.827 1.00 0.35 N ATOM 952 CA MET B 122 -0.420 -3.373 -4.931 1.00 0.34 C ATOM 953 C MET B 122 -0.276 -1.953 -5.475 1.00 0.38 C ATOM 954 O MET B 122 0.826 -1.521 -5.821 1.00 0.41 O ATOM 955 CB MET B 122 -0.869 -4.334 -6.035 1.00 0.37 C ATOM 956 CG MET B 122 -0.511 -5.790 -5.778 1.00 0.38 C ATOM 957 SD MET B 122 1.142 -6.230 -6.364 1.00 0.49 S ATOM 958 CE MET B 122 2.182 -5.151 -5.386 1.00 0.63 C ATOM 0 H MET B 122 -2.236 -3.891 -4.043 1.00 0.35 H new ATOM 0 HA MET B 122 0.559 -3.684 -4.566 1.00 0.34 H new ATOM 0 HB2 MET B 122 -1.949 -4.253 -6.155 1.00 0.37 H new ATOM 0 HB3 MET B 122 -0.420 -4.022 -6.978 1.00 0.37 H new ATOM 0 HG2 MET B 122 -0.576 -5.990 -4.708 1.00 0.38 H new ATOM 0 HG3 MET B 122 -1.245 -6.430 -6.267 1.00 0.38 H new ATOM 0 HE1 MET B 122 3.229 -5.356 -5.608 1.00 0.63 H new ATOM 0 HE2 MET B 122 1.957 -4.112 -5.627 1.00 0.63 H new ATOM 0 HE3 MET B 122 1.994 -5.327 -4.327 1.00 0.63 H new ATOM 968 N GLN B 123 -1.384 -1.221 -5.532 1.00 0.44 N ATOM 969 CA GLN B 123 -1.357 0.136 -6.068 1.00 0.53 C ATOM 970 C GLN B 123 -0.591 1.064 -5.138 1.00 0.54 C ATOM 971 O GLN B 123 0.214 1.879 -5.585 1.00 0.62 O ATOM 972 CB GLN B 123 -2.775 0.670 -6.333 1.00 0.65 C ATOM 973 CG GLN B 123 -3.481 1.245 -5.118 1.00 0.83 C ATOM 974 CD GLN B 123 -4.907 1.676 -5.407 1.00 1.12 C ATOM 975 OE1 GLN B 123 -5.769 1.624 -4.532 1.00 1.60 O ATOM 976 NE2 GLN B 123 -5.171 2.098 -6.634 1.00 1.76 N ATOM 0 H GLN B 123 -2.301 -1.539 -5.218 1.00 0.44 H new ATOM 0 HA GLN B 123 -0.838 0.103 -7.026 1.00 0.53 H new ATOM 0 HB2 GLN B 123 -2.719 1.441 -7.101 1.00 0.65 H new ATOM 0 HB3 GLN B 123 -3.382 -0.140 -6.738 1.00 0.65 H new ATOM 0 HG2 GLN B 123 -3.487 0.500 -4.322 1.00 0.83 H new ATOM 0 HG3 GLN B 123 -2.917 2.101 -4.749 1.00 0.83 H new ATOM 0 HE21 GLN B 123 -4.430 2.127 -7.334 1.00 1.76 H new ATOM 0 HE22 GLN B 123 -6.116 2.394 -6.879 1.00 1.76 H new ATOM 985 N LEU B 124 -0.837 0.936 -3.852 1.00 0.49 N ATOM 986 CA LEU B 124 -0.247 1.822 -2.872 1.00 0.50 C ATOM 987 C LEU B 124 1.257 1.586 -2.753 1.00 0.45 C ATOM 988 O LEU B 124 2.029 2.526 -2.562 1.00 0.52 O ATOM 989 CB LEU B 124 -0.994 1.665 -1.558 1.00 0.50 C ATOM 990 CG LEU B 124 -2.467 2.066 -1.645 1.00 0.56 C ATOM 991 CD1 LEU B 124 -3.260 1.452 -0.510 1.00 0.49 C ATOM 992 CD2 LEU B 124 -2.606 3.580 -1.636 1.00 0.83 C ATOM 0 H LEU B 124 -1.447 0.220 -3.458 1.00 0.49 H new ATOM 0 HA LEU B 124 -0.349 2.860 -3.188 1.00 0.50 H new ATOM 0 HB2 LEU B 124 -0.926 0.627 -1.232 1.00 0.50 H new ATOM 0 HB3 LEU B 124 -0.505 2.271 -0.796 1.00 0.50 H new ATOM 0 HG LEU B 124 -2.870 1.687 -2.584 1.00 0.56 H new ATOM 0 HD11 LEU B 124 -4.305 1.751 -0.593 1.00 0.49 H new ATOM 0 HD12 LEU B 124 -3.188 0.366 -0.562 1.00 0.49 H new ATOM 0 HD13 LEU B 124 -2.858 1.797 0.443 1.00 0.49 H new ATOM 0 HD21 LEU B 124 -3.660 3.849 -1.699 1.00 0.83 H new ATOM 0 HD22 LEU B 124 -2.184 3.979 -0.713 1.00 0.83 H new ATOM 0 HD23 LEU B 124 -2.073 3.999 -2.490 1.00 0.83 H new ATOM 1004 N LEU B 125 1.664 0.324 -2.887 1.00 0.37 N ATOM 1005 CA LEU B 125 3.084 -0.020 -2.946 1.00 0.35 C ATOM 1006 C LEU B 125 3.715 0.644 -4.157 1.00 0.46 C ATOM 1007 O LEU B 125 4.834 1.147 -4.100 1.00 0.52 O ATOM 1008 CB LEU B 125 3.275 -1.531 -3.071 1.00 0.28 C ATOM 1009 CG LEU B 125 3.289 -2.330 -1.776 1.00 0.25 C ATOM 1010 CD1 LEU B 125 3.240 -3.809 -2.103 1.00 0.21 C ATOM 1011 CD2 LEU B 125 4.538 -2.013 -0.970 1.00 0.33 C ATOM 0 H LEU B 125 1.033 -0.474 -2.957 1.00 0.37 H new ATOM 0 HA LEU B 125 3.556 0.327 -2.027 1.00 0.35 H new ATOM 0 HB2 LEU B 125 2.478 -1.923 -3.703 1.00 0.28 H new ATOM 0 HB3 LEU B 125 4.215 -1.713 -3.593 1.00 0.28 H new ATOM 0 HG LEU B 125 2.419 -2.060 -1.178 1.00 0.25 H new ATOM 0 HD11 LEU B 125 3.250 -4.387 -1.179 1.00 0.21 H new ATOM 0 HD12 LEU B 125 2.328 -4.029 -2.659 1.00 0.21 H new ATOM 0 HD13 LEU B 125 4.107 -4.077 -2.707 1.00 0.21 H new ATOM 0 HD21 LEU B 125 4.532 -2.593 -0.047 1.00 0.33 H new ATOM 0 HD22 LEU B 125 5.422 -2.269 -1.554 1.00 0.33 H new ATOM 0 HD23 LEU B 125 4.556 -0.950 -0.730 1.00 0.33 H new ATOM 1023 N THR B 126 2.964 0.663 -5.243 1.00 0.55 N ATOM 1024 CA THR B 126 3.466 1.206 -6.487 1.00 0.74 C ATOM 1025 C THR B 126 3.606 2.722 -6.389 1.00 0.92 C ATOM 1026 O THR B 126 4.623 3.295 -6.783 1.00 1.07 O ATOM 1027 CB THR B 126 2.539 0.827 -7.657 1.00 0.81 C ATOM 1028 OG1 THR B 126 2.540 -0.599 -7.823 1.00 0.86 O ATOM 1029 CG2 THR B 126 2.971 1.510 -8.949 1.00 0.91 C ATOM 0 H THR B 126 2.008 0.310 -5.287 1.00 0.55 H new ATOM 0 HA THR B 126 4.451 0.778 -6.676 1.00 0.74 H new ATOM 0 HB THR B 126 1.530 1.168 -7.425 1.00 0.81 H new ATOM 0 HG1 THR B 126 1.957 -1.007 -7.150 1.00 0.86 H new ATOM 0 HG21 THR B 126 2.297 1.222 -9.756 1.00 0.91 H new ATOM 0 HG22 THR B 126 2.938 2.592 -8.817 1.00 0.91 H new ATOM 0 HG23 THR B 126 3.987 1.205 -9.199 1.00 0.91 H new ATOM 1037 N ALA B 127 2.581 3.357 -5.833 1.00 0.96 N ATOM 1038 CA ALA B 127 2.545 4.804 -5.706 1.00 1.09 C ATOM 1039 C ALA B 127 3.686 5.335 -4.838 1.00 1.18 C ATOM 1040 O ALA B 127 4.335 6.318 -5.193 1.00 1.38 O ATOM 1041 CB ALA B 127 1.204 5.229 -5.136 1.00 1.18 C ATOM 0 H ALA B 127 1.757 2.884 -5.460 1.00 0.96 H new ATOM 0 HA ALA B 127 2.676 5.232 -6.700 1.00 1.09 H new ATOM 0 HB1 ALA B 127 1.177 6.314 -5.041 1.00 1.18 H new ATOM 0 HB2 ALA B 127 0.406 4.903 -5.803 1.00 1.18 H new ATOM 0 HB3 ALA B 127 1.065 4.775 -4.155 1.00 1.18 H new ATOM 1047 N GLU B 128 3.924 4.689 -3.695 1.00 1.12 N ATOM 1048 CA GLU B 128 4.988 5.124 -2.790 1.00 1.31 C ATOM 1049 C GLU B 128 6.347 4.998 -3.462 1.00 1.38 C ATOM 1050 O GLU B 128 7.222 5.850 -3.291 1.00 1.62 O ATOM 1051 CB GLU B 128 4.977 4.325 -1.493 1.00 1.35 C ATOM 1052 CG GLU B 128 5.930 4.876 -0.444 1.00 1.46 C ATOM 1053 CD GLU B 128 5.605 6.307 -0.053 1.00 1.46 C ATOM 1054 OE1 GLU B 128 6.453 7.197 -0.277 1.00 2.01 O ATOM 1055 OE2 GLU B 128 4.494 6.554 0.461 1.00 1.95 O ATOM 0 H GLU B 128 3.401 3.873 -3.377 1.00 1.12 H new ATOM 0 HA GLU B 128 4.804 6.171 -2.548 1.00 1.31 H new ATOM 0 HB2 GLU B 128 3.965 4.316 -1.087 1.00 1.35 H new ATOM 0 HB3 GLU B 128 5.243 3.290 -1.709 1.00 1.35 H new ATOM 0 HG2 GLU B 128 5.893 4.244 0.443 1.00 1.46 H new ATOM 0 HG3 GLU B 128 6.950 4.830 -0.826 1.00 1.46 H new ATOM 1062 N ILE B 129 6.506 3.945 -4.247 1.00 1.24 N ATOM 1063 CA ILE B 129 7.727 3.755 -5.002 1.00 1.42 C ATOM 1064 C ILE B 129 7.915 4.901 -5.984 1.00 1.64 C ATOM 1065 O ILE B 129 9.016 5.442 -6.114 1.00 1.92 O ATOM 1066 CB ILE B 129 7.733 2.405 -5.743 1.00 1.32 C ATOM 1067 CG1 ILE B 129 7.804 1.274 -4.722 1.00 1.14 C ATOM 1068 CG2 ILE B 129 8.900 2.319 -6.719 1.00 1.59 C ATOM 1069 CD1 ILE B 129 7.639 -0.100 -5.318 1.00 1.01 C ATOM 0 H ILE B 129 5.807 3.214 -4.376 1.00 1.24 H new ATOM 0 HA ILE B 129 8.559 3.746 -4.298 1.00 1.42 H new ATOM 0 HB ILE B 129 6.814 2.316 -6.323 1.00 1.32 H new ATOM 0 HG12 ILE B 129 8.763 1.323 -4.207 1.00 1.14 H new ATOM 0 HG13 ILE B 129 7.030 1.428 -3.970 1.00 1.14 H new ATOM 0 HG21 ILE B 129 8.879 1.355 -7.228 1.00 1.59 H new ATOM 0 HG22 ILE B 129 8.819 3.119 -7.455 1.00 1.59 H new ATOM 0 HG23 ILE B 129 9.838 2.421 -6.174 1.00 1.59 H new ATOM 0 HD11 ILE B 129 7.702 -0.849 -4.529 1.00 1.01 H new ATOM 0 HD12 ILE B 129 6.668 -0.170 -5.808 1.00 1.01 H new ATOM 0 HD13 ILE B 129 8.428 -0.277 -6.049 1.00 1.01 H new