USER MOD reduce.3.24.130724 H: found=0, std=0, add=400, rem=0, adj=14 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+ -178:sc= 1.12 (180deg=0) USER MOD Set 1.2: B 126 THR OG1 : rot 82:sc= 1.38 USER MOD Set 2.1: A 111 LYS NZ :NH3+ -179:sc= 1.18 (180deg=0) USER MOD Set 2.2: A 126 THR OG1 : rot 82:sc= 1.4 USER MOD Single : A 108 MET CE :methyl 142:sc= -0.336 (180deg=-1.6) USER MOD Single : A 113 SER OG : rot 87:sc= 0.748 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 120 HIS : no HD1:sc= 1.14 K(o=1.1,f=-5.7!) USER MOD Single : A 122 MET CE :methyl 175:sc= -6.71! (180deg=-7.28!) USER MOD Single : A 123 GLN : amide:sc= -0.0474 X(o=-0.047,f=0) USER MOD Single : B 108 MET CE :methyl 143:sc= -0.263 (180deg=-1.5) USER MOD Single : B 113 SER OG : rot 87:sc= 0.75 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 120 HIS : no HD1:sc= 1.09 K(o=1.1,f=-5.9!) USER MOD Single : B 122 MET CE :methyl 173:sc= -6.77! (180deg=-7.02!) USER MOD Single : B 123 GLN : amide:sc= -0.0604 X(o=-0.06,f=0) USER MOD ----------------------------------------------------------------- ATOM 87 N LEU A 104 -12.923 2.471 0.537 1.00 2.70 N ATOM 88 CA LEU A 104 -12.537 2.202 1.920 1.00 2.55 C ATOM 89 C LEU A 104 -12.689 0.717 2.295 1.00 2.53 C ATOM 90 O LEU A 104 -11.727 0.105 2.763 1.00 2.25 O ATOM 91 CB LEU A 104 -13.351 3.085 2.874 1.00 2.85 C ATOM 92 CG LEU A 104 -13.055 2.900 4.366 1.00 2.83 C ATOM 93 CD1 LEU A 104 -11.597 3.210 4.666 1.00 2.46 C ATOM 94 CD2 LEU A 104 -13.972 3.783 5.200 1.00 3.18 C ATOM 0 HA LEU A 104 -11.479 2.445 2.016 1.00 2.55 H new ATOM 0 HB2 LEU A 104 -13.174 4.129 2.614 1.00 2.85 H new ATOM 0 HB3 LEU A 104 -14.410 2.890 2.706 1.00 2.85 H new ATOM 0 HG LEU A 104 -13.243 1.859 4.629 1.00 2.83 H new ATOM 0 HD11 LEU A 104 -11.407 3.073 5.731 1.00 2.46 H new ATOM 0 HD12 LEU A 104 -10.957 2.538 4.094 1.00 2.46 H new ATOM 0 HD13 LEU A 104 -11.380 4.242 4.389 1.00 2.46 H new ATOM 0 HD21 LEU A 104 -13.750 3.641 6.258 1.00 3.18 H new ATOM 0 HD22 LEU A 104 -13.813 4.828 4.933 1.00 3.18 H new ATOM 0 HD23 LEU A 104 -15.010 3.513 5.008 1.00 3.18 H new ATOM 106 N PRO A 105 -13.879 0.103 2.107 1.00 2.88 N ATOM 107 CA PRO A 105 -14.092 -1.310 2.453 1.00 2.95 C ATOM 108 C PRO A 105 -13.186 -2.240 1.654 1.00 2.65 C ATOM 109 O PRO A 105 -12.805 -3.312 2.130 1.00 2.62 O ATOM 110 CB PRO A 105 -15.563 -1.554 2.103 1.00 3.43 C ATOM 111 CG PRO A 105 -15.873 -0.497 1.104 1.00 3.51 C ATOM 112 CD PRO A 105 -15.112 0.706 1.568 1.00 3.28 C ATOM 0 HA PRO A 105 -13.858 -1.513 3.498 1.00 2.95 H new ATOM 0 HB2 PRO A 105 -15.715 -2.551 1.690 1.00 3.43 H new ATOM 0 HB3 PRO A 105 -16.202 -1.472 2.982 1.00 3.43 H new ATOM 0 HG2 PRO A 105 -15.565 -0.797 0.102 1.00 3.51 H new ATOM 0 HG3 PRO A 105 -16.943 -0.295 1.061 1.00 3.51 H new ATOM 0 HD2 PRO A 105 -14.904 1.397 0.751 1.00 3.28 H new ATOM 0 HD3 PRO A 105 -15.658 1.266 2.328 1.00 3.28 H new ATOM 120 N GLU A 106 -12.849 -1.835 0.440 1.00 2.53 N ATOM 121 CA GLU A 106 -11.914 -2.588 -0.374 1.00 2.35 C ATOM 122 C GLU A 106 -10.552 -2.637 0.301 1.00 1.89 C ATOM 123 O GLU A 106 -9.916 -3.688 0.372 1.00 1.84 O ATOM 124 CB GLU A 106 -11.771 -1.940 -1.746 1.00 2.43 C ATOM 125 CG GLU A 106 -13.075 -1.860 -2.518 1.00 2.88 C ATOM 126 CD GLU A 106 -12.856 -1.798 -4.013 1.00 3.32 C ATOM 127 OE1 GLU A 106 -13.342 -2.700 -4.726 1.00 3.62 O ATOM 128 OE2 GLU A 106 -12.177 -0.861 -4.480 1.00 3.70 O ATOM 0 H GLU A 106 -13.210 -0.989 -0.001 1.00 2.53 H new ATOM 0 HA GLU A 106 -12.297 -3.602 -0.490 1.00 2.35 H new ATOM 0 HB2 GLU A 106 -11.368 -0.934 -1.624 1.00 2.43 H new ATOM 0 HB3 GLU A 106 -11.046 -2.505 -2.332 1.00 2.43 H new ATOM 0 HG2 GLU A 106 -13.690 -2.728 -2.279 1.00 2.88 H new ATOM 0 HG3 GLU A 106 -13.630 -0.978 -2.198 1.00 2.88 H new ATOM 135 N LEU A 107 -10.127 -1.490 0.811 1.00 1.63 N ATOM 136 CA LEU A 107 -8.835 -1.373 1.474 1.00 1.23 C ATOM 137 C LEU A 107 -8.774 -2.250 2.713 1.00 1.08 C ATOM 138 O LEU A 107 -7.802 -2.959 2.927 1.00 0.96 O ATOM 139 CB LEU A 107 -8.579 0.069 1.883 1.00 1.21 C ATOM 140 CG LEU A 107 -8.415 1.051 0.735 1.00 1.32 C ATOM 141 CD1 LEU A 107 -8.450 2.468 1.262 1.00 1.42 C ATOM 142 CD2 LEU A 107 -7.112 0.789 0.000 1.00 1.20 C ATOM 0 H LEU A 107 -10.661 -0.622 0.778 1.00 1.63 H new ATOM 0 HA LEU A 107 -8.073 -1.700 0.767 1.00 1.23 H new ATOM 0 HB2 LEU A 107 -9.405 0.404 2.510 1.00 1.21 H new ATOM 0 HB3 LEU A 107 -7.679 0.101 2.498 1.00 1.21 H new ATOM 0 HG LEU A 107 -9.238 0.917 0.033 1.00 1.32 H new ATOM 0 HD11 LEU A 107 -8.332 3.167 0.434 1.00 1.42 H new ATOM 0 HD12 LEU A 107 -9.404 2.649 1.756 1.00 1.42 H new ATOM 0 HD13 LEU A 107 -7.639 2.611 1.976 1.00 1.42 H new ATOM 0 HD21 LEU A 107 -7.007 1.500 -0.820 1.00 1.20 H new ATOM 0 HD22 LEU A 107 -6.276 0.905 0.689 1.00 1.20 H new ATOM 0 HD23 LEU A 107 -7.116 -0.226 -0.398 1.00 1.20 H new ATOM 154 N MET A 108 -9.829 -2.201 3.515 1.00 1.27 N ATOM 155 CA MET A 108 -9.885 -2.977 4.750 1.00 1.26 C ATOM 156 C MET A 108 -9.917 -4.478 4.463 1.00 1.17 C ATOM 157 O MET A 108 -9.346 -5.265 5.212 1.00 1.13 O ATOM 158 CB MET A 108 -11.089 -2.555 5.610 1.00 1.64 C ATOM 159 CG MET A 108 -12.450 -2.886 5.027 1.00 1.96 C ATOM 160 SD MET A 108 -13.811 -2.349 6.086 1.00 2.39 S ATOM 161 CE MET A 108 -13.505 -0.585 6.162 1.00 2.67 C ATOM 0 H MET A 108 -10.657 -1.634 3.335 1.00 1.27 H new ATOM 0 HA MET A 108 -8.976 -2.768 5.314 1.00 1.26 H new ATOM 0 HB2 MET A 108 -11.004 -3.034 6.585 1.00 1.64 H new ATOM 0 HB3 MET A 108 -11.036 -1.479 5.778 1.00 1.64 H new ATOM 0 HG2 MET A 108 -12.547 -2.413 4.050 1.00 1.96 H new ATOM 0 HG3 MET A 108 -12.521 -3.962 4.869 1.00 1.96 H new ATOM 0 HE1 MET A 108 -14.454 -0.050 6.144 1.00 2.67 H new ATOM 0 HE2 MET A 108 -12.972 -0.347 7.083 1.00 2.67 H new ATOM 0 HE3 MET A 108 -12.902 -0.283 5.306 1.00 2.67 H new ATOM 171 N ALA A 109 -10.566 -4.873 3.368 1.00 1.27 N ATOM 172 CA ALA A 109 -10.616 -6.284 2.994 1.00 1.30 C ATOM 173 C ALA A 109 -9.243 -6.777 2.539 1.00 0.99 C ATOM 174 O ALA A 109 -8.789 -7.845 2.955 1.00 1.01 O ATOM 175 CB ALA A 109 -11.664 -6.516 1.914 1.00 1.60 C ATOM 0 H ALA A 109 -11.058 -4.245 2.733 1.00 1.27 H new ATOM 0 HA ALA A 109 -10.903 -6.860 3.874 1.00 1.30 H new ATOM 0 HB1 ALA A 109 -11.686 -7.573 1.649 1.00 1.60 H new ATOM 0 HB2 ALA A 109 -12.643 -6.215 2.287 1.00 1.60 H new ATOM 0 HB3 ALA A 109 -11.414 -5.926 1.032 1.00 1.60 H new ATOM 181 N GLU A 110 -8.589 -5.989 1.693 1.00 0.80 N ATOM 182 CA GLU A 110 -7.231 -6.311 1.254 1.00 0.62 C ATOM 183 C GLU A 110 -6.284 -6.264 2.454 1.00 0.45 C ATOM 184 O GLU A 110 -5.417 -7.113 2.623 1.00 0.55 O ATOM 185 CB GLU A 110 -6.761 -5.323 0.183 1.00 0.56 C ATOM 186 CG GLU A 110 -7.510 -5.431 -1.138 1.00 0.60 C ATOM 187 CD GLU A 110 -6.990 -4.450 -2.170 1.00 0.83 C ATOM 188 OE1 GLU A 110 -5.770 -4.201 -2.192 1.00 1.49 O ATOM 189 OE2 GLU A 110 -7.796 -3.931 -2.973 1.00 1.48 O ATOM 0 H GLU A 110 -8.971 -5.129 1.299 1.00 0.80 H new ATOM 0 HA GLU A 110 -7.229 -7.312 0.824 1.00 0.62 H new ATOM 0 HB2 GLU A 110 -6.870 -4.309 0.568 1.00 0.56 H new ATOM 0 HB3 GLU A 110 -5.698 -5.482 -0.001 1.00 0.56 H new ATOM 0 HG2 GLU A 110 -7.418 -6.446 -1.525 1.00 0.60 H new ATOM 0 HG3 GLU A 110 -8.571 -5.250 -0.968 1.00 0.60 H new ATOM 196 N LYS A 111 -6.507 -5.252 3.276 1.00 0.41 N ATOM 197 CA LYS A 111 -5.698 -5.088 4.483 1.00 0.46 C ATOM 198 C LYS A 111 -5.805 -6.312 5.392 1.00 0.47 C ATOM 199 O LYS A 111 -4.797 -6.876 5.806 1.00 0.52 O ATOM 200 CB LYS A 111 -6.094 -3.820 5.245 1.00 0.63 C ATOM 201 CG LYS A 111 -5.682 -3.840 6.707 1.00 0.79 C ATOM 202 CD LYS A 111 -5.771 -2.467 7.342 1.00 0.89 C ATOM 203 CE LYS A 111 -5.634 -2.557 8.852 1.00 1.15 C ATOM 204 NZ LYS A 111 -5.288 -1.247 9.457 1.00 1.89 N ATOM 0 H LYS A 111 -7.226 -4.542 3.139 1.00 0.41 H new ATOM 0 HA LYS A 111 -4.659 -4.988 4.169 1.00 0.46 H new ATOM 0 HB2 LYS A 111 -5.640 -2.957 4.759 1.00 0.63 H new ATOM 0 HB3 LYS A 111 -7.174 -3.690 5.182 1.00 0.63 H new ATOM 0 HG2 LYS A 111 -6.320 -4.534 7.254 1.00 0.79 H new ATOM 0 HG3 LYS A 111 -4.661 -4.212 6.791 1.00 0.79 H new ATOM 0 HD2 LYS A 111 -4.988 -1.825 6.940 1.00 0.89 H new ATOM 0 HD3 LYS A 111 -6.725 -2.005 7.086 1.00 0.89 H new ATOM 0 HE2 LYS A 111 -6.569 -2.919 9.280 1.00 1.15 H new ATOM 0 HE3 LYS A 111 -4.865 -3.287 9.104 1.00 1.15 H new ATOM 0 HZ1 LYS A 111 -5.187 -1.356 10.486 1.00 1.89 H new ATOM 0 HZ2 LYS A 111 -4.392 -0.905 9.056 1.00 1.89 H new ATOM 0 HZ3 LYS A 111 -6.042 -0.561 9.254 1.00 1.89 H new ATOM 218 N ASP A 112 -7.025 -6.732 5.679 1.00 0.49 N ATOM 219 CA ASP A 112 -7.252 -7.852 6.590 1.00 0.58 C ATOM 220 C ASP A 112 -6.712 -9.160 6.014 1.00 0.53 C ATOM 221 O ASP A 112 -6.276 -10.043 6.753 1.00 0.63 O ATOM 222 CB ASP A 112 -8.745 -7.992 6.906 1.00 0.72 C ATOM 223 CG ASP A 112 -9.029 -9.108 7.893 1.00 2.65 C ATOM 224 OD1 ASP A 112 -8.740 -8.926 9.094 1.00 3.03 O ATOM 225 OD2 ASP A 112 -9.559 -10.158 7.476 1.00 3.08 O ATOM 0 H ASP A 112 -7.876 -6.318 5.297 1.00 0.49 H new ATOM 0 HA ASP A 112 -6.711 -7.642 7.513 1.00 0.58 H new ATOM 0 HB2 ASP A 112 -9.117 -7.051 7.310 1.00 0.72 H new ATOM 0 HB3 ASP A 112 -9.292 -8.181 5.982 1.00 0.72 H new ATOM 230 N SER A 113 -6.705 -9.261 4.695 1.00 0.44 N ATOM 231 CA SER A 113 -6.339 -10.499 4.021 1.00 0.43 C ATOM 232 C SER A 113 -4.863 -10.526 3.615 1.00 0.35 C ATOM 233 O SER A 113 -4.341 -11.565 3.204 1.00 0.40 O ATOM 234 CB SER A 113 -7.213 -10.672 2.785 1.00 0.44 C ATOM 235 OG SER A 113 -8.590 -10.678 3.129 1.00 0.55 O ATOM 0 H SER A 113 -6.950 -8.497 4.065 1.00 0.44 H new ATOM 0 HA SER A 113 -6.498 -11.319 4.721 1.00 0.43 H new ATOM 0 HB2 SER A 113 -7.015 -9.865 2.080 1.00 0.44 H new ATOM 0 HB3 SER A 113 -6.957 -11.605 2.282 1.00 0.44 H new ATOM 0 HG SER A 113 -8.928 -9.758 3.142 1.00 0.55 H new ATOM 241 N LEU A 114 -4.195 -9.391 3.720 1.00 0.27 N ATOM 242 CA LEU A 114 -2.816 -9.277 3.264 1.00 0.23 C ATOM 243 C LEU A 114 -1.862 -9.879 4.293 1.00 0.27 C ATOM 244 O LEU A 114 -2.085 -9.775 5.501 1.00 0.31 O ATOM 245 CB LEU A 114 -2.476 -7.809 3.017 1.00 0.17 C ATOM 246 CG LEU A 114 -1.267 -7.546 2.107 1.00 0.14 C ATOM 247 CD1 LEU A 114 -1.642 -7.739 0.644 1.00 0.14 C ATOM 248 CD2 LEU A 114 -0.729 -6.148 2.328 1.00 0.16 C ATOM 0 H LEU A 114 -4.582 -8.535 4.116 1.00 0.27 H new ATOM 0 HA LEU A 114 -2.704 -9.830 2.331 1.00 0.23 H new ATOM 0 HB2 LEU A 114 -3.348 -7.322 2.580 1.00 0.17 H new ATOM 0 HB3 LEU A 114 -2.293 -7.331 3.979 1.00 0.17 H new ATOM 0 HG LEU A 114 -0.488 -8.264 2.363 1.00 0.14 H new ATOM 0 HD11 LEU A 114 -0.771 -7.548 0.017 1.00 0.14 H new ATOM 0 HD12 LEU A 114 -1.984 -8.762 0.488 1.00 0.14 H new ATOM 0 HD13 LEU A 114 -2.440 -7.045 0.378 1.00 0.14 H new ATOM 0 HD21 LEU A 114 0.127 -5.980 1.675 1.00 0.16 H new ATOM 0 HD22 LEU A 114 -1.507 -5.419 2.101 1.00 0.16 H new ATOM 0 HD23 LEU A 114 -0.419 -6.037 3.367 1.00 0.16 H new ATOM 260 N ASP A 115 -0.808 -10.517 3.798 1.00 0.29 N ATOM 261 CA ASP A 115 0.175 -11.181 4.653 1.00 0.34 C ATOM 262 C ASP A 115 1.031 -10.152 5.392 1.00 0.33 C ATOM 263 O ASP A 115 1.541 -9.204 4.784 1.00 0.29 O ATOM 264 CB ASP A 115 1.065 -12.097 3.810 1.00 0.37 C ATOM 265 CG ASP A 115 1.941 -13.007 4.648 1.00 0.49 C ATOM 266 OD1 ASP A 115 1.606 -14.201 4.778 1.00 1.23 O ATOM 267 OD2 ASP A 115 2.967 -12.539 5.178 1.00 1.21 O ATOM 0 H ASP A 115 -0.609 -10.590 2.800 1.00 0.29 H new ATOM 0 HA ASP A 115 -0.357 -11.780 5.392 1.00 0.34 H new ATOM 0 HB2 ASP A 115 0.437 -12.705 3.159 1.00 0.37 H new ATOM 0 HB3 ASP A 115 1.697 -11.487 3.165 1.00 0.37 H new ATOM 272 N PRO A 116 1.203 -10.337 6.714 1.00 0.41 N ATOM 273 CA PRO A 116 1.925 -9.389 7.579 1.00 0.46 C ATOM 274 C PRO A 116 3.407 -9.263 7.237 1.00 0.42 C ATOM 275 O PRO A 116 4.063 -8.310 7.659 1.00 0.47 O ATOM 276 CB PRO A 116 1.748 -9.976 8.984 1.00 0.55 C ATOM 277 CG PRO A 116 1.491 -11.423 8.755 1.00 0.55 C ATOM 278 CD PRO A 116 0.695 -11.488 7.485 1.00 0.50 C ATOM 0 HA PRO A 116 1.534 -8.378 7.467 1.00 0.46 H new ATOM 0 HB2 PRO A 116 2.639 -9.823 9.593 1.00 0.55 H new ATOM 0 HB3 PRO A 116 0.918 -9.504 9.509 1.00 0.55 H new ATOM 0 HG2 PRO A 116 2.424 -11.978 8.663 1.00 0.55 H new ATOM 0 HG3 PRO A 116 0.940 -11.861 9.587 1.00 0.55 H new ATOM 0 HD2 PRO A 116 0.854 -12.428 6.957 1.00 0.50 H new ATOM 0 HD3 PRO A 116 -0.375 -11.406 7.675 1.00 0.50 H new ATOM 286 N SER A 117 3.936 -10.224 6.483 1.00 0.36 N ATOM 287 CA SER A 117 5.334 -10.175 6.072 1.00 0.37 C ATOM 288 C SER A 117 5.595 -8.947 5.201 1.00 0.38 C ATOM 289 O SER A 117 6.734 -8.495 5.075 1.00 0.56 O ATOM 290 CB SER A 117 5.730 -11.448 5.320 1.00 0.37 C ATOM 291 OG SER A 117 7.107 -11.439 4.971 1.00 1.30 O ATOM 0 H SER A 117 3.422 -11.039 6.147 1.00 0.36 H new ATOM 0 HA SER A 117 5.945 -10.104 6.972 1.00 0.37 H new ATOM 0 HB2 SER A 117 5.516 -12.319 5.939 1.00 0.37 H new ATOM 0 HB3 SER A 117 5.125 -11.542 4.418 1.00 0.37 H new ATOM 0 HG SER A 117 7.329 -12.266 4.494 1.00 1.30 H new ATOM 297 N PHE A 118 4.538 -8.409 4.612 1.00 0.28 N ATOM 298 CA PHE A 118 4.648 -7.212 3.797 1.00 0.32 C ATOM 299 C PHE A 118 4.355 -5.988 4.652 1.00 0.44 C ATOM 300 O PHE A 118 3.238 -5.474 4.662 1.00 0.94 O ATOM 301 CB PHE A 118 3.683 -7.283 2.618 1.00 0.27 C ATOM 302 CG PHE A 118 3.871 -8.504 1.771 1.00 0.23 C ATOM 303 CD1 PHE A 118 4.630 -8.452 0.617 1.00 1.22 C ATOM 304 CD2 PHE A 118 3.285 -9.705 2.131 1.00 1.21 C ATOM 305 CE1 PHE A 118 4.801 -9.575 -0.163 1.00 1.21 C ATOM 306 CE2 PHE A 118 3.452 -10.831 1.356 1.00 1.23 C ATOM 307 CZ PHE A 118 4.212 -10.768 0.206 1.00 0.28 C ATOM 0 H PHE A 118 3.592 -8.785 4.684 1.00 0.28 H new ATOM 0 HA PHE A 118 5.662 -7.137 3.403 1.00 0.32 H new ATOM 0 HB2 PHE A 118 2.660 -7.264 2.993 1.00 0.27 H new ATOM 0 HB3 PHE A 118 3.812 -6.396 1.998 1.00 0.27 H new ATOM 0 HD1 PHE A 118 5.094 -7.522 0.324 1.00 1.22 H new ATOM 0 HD2 PHE A 118 2.690 -9.760 3.030 1.00 1.21 H new ATOM 0 HE1 PHE A 118 5.396 -9.522 -1.063 1.00 1.21 H new ATOM 0 HE2 PHE A 118 2.989 -11.762 1.648 1.00 1.23 H new ATOM 0 HZ PHE A 118 4.346 -11.649 -0.404 1.00 0.28 H new ATOM 317 N THR A 119 5.374 -5.532 5.362 1.00 0.39 N ATOM 318 CA THR A 119 5.227 -4.444 6.309 1.00 0.39 C ATOM 319 C THR A 119 4.720 -3.172 5.641 1.00 0.42 C ATOM 320 O THR A 119 3.733 -2.582 6.076 1.00 0.45 O ATOM 321 CB THR A 119 6.567 -4.144 7.000 1.00 0.44 C ATOM 322 OG1 THR A 119 7.042 -5.316 7.676 1.00 0.48 O ATOM 323 CG2 THR A 119 6.423 -2.995 7.986 1.00 0.45 C ATOM 0 H THR A 119 6.321 -5.905 5.297 1.00 0.39 H new ATOM 0 HA THR A 119 4.492 -4.765 7.047 1.00 0.39 H new ATOM 0 HB THR A 119 7.289 -3.852 6.238 1.00 0.44 H new ATOM 0 HG1 THR A 119 7.897 -5.118 8.112 1.00 0.48 H new ATOM 0 HG21 THR A 119 7.384 -2.802 8.462 1.00 0.45 H new ATOM 0 HG22 THR A 119 6.094 -2.101 7.457 1.00 0.45 H new ATOM 0 HG23 THR A 119 5.688 -3.258 8.746 1.00 0.45 H new ATOM 331 N HIS A 120 5.395 -2.747 4.587 1.00 0.44 N ATOM 332 CA HIS A 120 5.065 -1.490 3.938 1.00 0.51 C ATOM 333 C HIS A 120 3.733 -1.577 3.204 1.00 0.47 C ATOM 334 O HIS A 120 2.950 -0.628 3.221 1.00 0.57 O ATOM 335 CB HIS A 120 6.183 -1.068 2.997 1.00 0.60 C ATOM 336 CG HIS A 120 7.479 -0.814 3.706 1.00 0.92 C ATOM 337 ND1 HIS A 120 7.569 -0.086 4.880 1.00 1.09 N ATOM 338 CD2 HIS A 120 8.737 -1.230 3.430 1.00 1.19 C ATOM 339 CE1 HIS A 120 8.827 -0.068 5.288 1.00 1.40 C ATOM 340 NE2 HIS A 120 9.552 -0.752 4.425 1.00 1.47 N ATOM 0 H HIS A 120 6.173 -3.252 4.163 1.00 0.44 H new ATOM 0 HA HIS A 120 4.961 -0.728 4.710 1.00 0.51 H new ATOM 0 HB2 HIS A 120 6.332 -1.844 2.247 1.00 0.60 H new ATOM 0 HB3 HIS A 120 5.882 -0.165 2.466 1.00 0.60 H new ATOM 0 HD2 HIS A 120 9.043 -1.827 2.584 1.00 1.19 H new ATOM 0 HE1 HIS A 120 9.197 0.423 6.176 1.00 1.40 H new ATOM 0 HE2 HIS A 120 10.559 -0.902 4.487 1.00 1.47 H new ATOM 349 N ALA A 121 3.480 -2.712 2.566 1.00 0.37 N ATOM 350 CA ALA A 121 2.200 -2.958 1.905 1.00 0.34 C ATOM 351 C ALA A 121 1.062 -2.868 2.909 1.00 0.38 C ATOM 352 O ALA A 121 0.016 -2.272 2.645 1.00 0.47 O ATOM 353 CB ALA A 121 2.209 -4.321 1.236 1.00 0.27 C ATOM 0 H ALA A 121 4.146 -3.481 2.491 1.00 0.37 H new ATOM 0 HA ALA A 121 2.049 -2.196 1.141 1.00 0.34 H new ATOM 0 HB1 ALA A 121 1.250 -4.493 0.747 1.00 0.27 H new ATOM 0 HB2 ALA A 121 3.006 -4.357 0.494 1.00 0.27 H new ATOM 0 HB3 ALA A 121 2.377 -5.094 1.986 1.00 0.27 H new ATOM 359 N MET A 122 1.304 -3.437 4.071 1.00 0.35 N ATOM 360 CA MET A 122 0.343 -3.415 5.161 1.00 0.34 C ATOM 361 C MET A 122 0.218 -2.010 5.742 1.00 0.39 C ATOM 362 O MET A 122 -0.867 -1.571 6.134 1.00 0.41 O ATOM 363 CB MET A 122 0.770 -4.411 6.240 1.00 0.37 C ATOM 364 CG MET A 122 0.401 -5.853 5.934 1.00 0.38 C ATOM 365 SD MET A 122 -1.239 -6.313 6.534 1.00 0.49 S ATOM 366 CE MET A 122 -2.284 -5.164 5.646 1.00 0.63 C ATOM 0 H MET A 122 2.171 -3.928 4.290 1.00 0.35 H new ATOM 0 HA MET A 122 -0.635 -3.705 4.778 1.00 0.34 H new ATOM 0 HB2 MET A 122 1.850 -4.344 6.374 1.00 0.37 H new ATOM 0 HB3 MET A 122 0.313 -4.123 7.187 1.00 0.37 H new ATOM 0 HG2 MET A 122 0.444 -6.011 4.856 1.00 0.38 H new ATOM 0 HG3 MET A 122 1.143 -6.514 6.382 1.00 0.38 H new ATOM 0 HE1 MET A 122 -3.330 -5.391 5.850 1.00 0.63 H new ATOM 0 HE2 MET A 122 -2.063 -4.147 5.970 1.00 0.63 H new ATOM 0 HE3 MET A 122 -2.096 -5.253 4.576 1.00 0.63 H new ATOM 376 N GLN A 123 1.339 -1.305 5.773 1.00 0.44 N ATOM 377 CA GLN A 123 1.379 0.061 6.276 1.00 0.53 C ATOM 378 C GLN A 123 0.621 1.011 5.350 1.00 0.54 C ATOM 379 O GLN A 123 -0.189 1.816 5.813 1.00 0.62 O ATOM 380 CB GLN A 123 2.830 0.515 6.465 1.00 0.65 C ATOM 381 CG GLN A 123 3.018 2.022 6.540 1.00 0.83 C ATOM 382 CD GLN A 123 4.399 2.460 6.083 1.00 1.12 C ATOM 383 OE1 GLN A 123 5.344 2.516 6.869 1.00 1.60 O ATOM 384 NE2 GLN A 123 4.524 2.775 4.800 1.00 1.76 N ATOM 0 H GLN A 123 2.240 -1.660 5.453 1.00 0.44 H new ATOM 0 HA GLN A 123 0.883 0.084 7.246 1.00 0.53 H new ATOM 0 HB2 GLN A 123 3.221 0.068 7.379 1.00 0.65 H new ATOM 0 HB3 GLN A 123 3.428 0.128 5.640 1.00 0.65 H new ATOM 0 HG2 GLN A 123 2.263 2.510 5.923 1.00 0.83 H new ATOM 0 HG3 GLN A 123 2.856 2.354 7.565 1.00 0.83 H new ATOM 0 HE21 GLN A 123 3.717 2.716 4.179 1.00 1.76 H new ATOM 0 HE22 GLN A 123 5.427 3.076 4.434 1.00 1.76 H new ATOM 393 N LEU A 124 0.857 0.911 4.053 1.00 0.49 N ATOM 394 CA LEU A 124 0.243 1.828 3.105 1.00 0.50 C ATOM 395 C LEU A 124 -1.266 1.611 3.033 1.00 0.45 C ATOM 396 O LEU A 124 -2.031 2.566 2.903 1.00 0.52 O ATOM 397 CB LEU A 124 0.908 1.704 1.738 1.00 0.50 C ATOM 398 CG LEU A 124 2.389 2.081 1.722 1.00 0.56 C ATOM 399 CD1 LEU A 124 3.071 1.520 0.485 1.00 0.49 C ATOM 400 CD2 LEU A 124 2.550 3.593 1.779 1.00 0.83 C ATOM 0 H LEU A 124 1.466 0.209 3.633 1.00 0.49 H new ATOM 0 HA LEU A 124 0.399 2.849 3.454 1.00 0.50 H new ATOM 0 HB2 LEU A 124 0.803 0.677 1.388 1.00 0.50 H new ATOM 0 HB3 LEU A 124 0.376 2.339 1.029 1.00 0.50 H new ATOM 0 HG LEU A 124 2.865 1.647 2.601 1.00 0.56 H new ATOM 0 HD11 LEU A 124 4.125 1.799 0.492 1.00 0.49 H new ATOM 0 HD12 LEU A 124 2.984 0.434 0.483 1.00 0.49 H new ATOM 0 HD13 LEU A 124 2.595 1.924 -0.408 1.00 0.49 H new ATOM 0 HD21 LEU A 124 3.610 3.847 1.767 1.00 0.83 H new ATOM 0 HD22 LEU A 124 2.059 4.044 0.917 1.00 0.83 H new ATOM 0 HD23 LEU A 124 2.096 3.973 2.694 1.00 0.83 H new ATOM 412 N LEU A 125 -1.687 0.352 3.144 1.00 0.37 N ATOM 413 CA LEU A 125 -3.108 0.021 3.184 1.00 0.35 C ATOM 414 C LEU A 125 -3.755 0.671 4.398 1.00 0.46 C ATOM 415 O LEU A 125 -4.873 1.168 4.329 1.00 0.52 O ATOM 416 CB LEU A 125 -3.314 -1.492 3.260 1.00 0.28 C ATOM 417 CG LEU A 125 -3.296 -2.245 1.936 1.00 0.25 C ATOM 418 CD1 LEU A 125 -3.254 -3.739 2.203 1.00 0.21 C ATOM 419 CD2 LEU A 125 -4.524 -1.892 1.108 1.00 0.33 C ATOM 0 H LEU A 125 -1.064 -0.453 3.208 1.00 0.37 H new ATOM 0 HA LEU A 125 -3.569 0.395 2.270 1.00 0.35 H new ATOM 0 HB2 LEU A 125 -2.539 -1.911 3.902 1.00 0.28 H new ATOM 0 HB3 LEU A 125 -4.270 -1.683 3.749 1.00 0.28 H new ATOM 0 HG LEU A 125 -2.408 -1.956 1.373 1.00 0.25 H new ATOM 0 HD11 LEU A 125 -3.241 -4.278 1.256 1.00 0.21 H new ATOM 0 HD12 LEU A 125 -2.356 -3.982 2.771 1.00 0.21 H new ATOM 0 HD13 LEU A 125 -4.135 -4.031 2.775 1.00 0.21 H new ATOM 0 HD21 LEU A 125 -4.496 -2.438 0.165 1.00 0.33 H new ATOM 0 HD22 LEU A 125 -5.425 -2.164 1.659 1.00 0.33 H new ATOM 0 HD23 LEU A 125 -4.531 -0.821 0.907 1.00 0.33 H new ATOM 431 N THR A 126 -3.020 0.689 5.496 1.00 0.55 N ATOM 432 CA THR A 126 -3.555 1.231 6.730 1.00 0.74 C ATOM 433 C THR A 126 -3.642 2.752 6.641 1.00 0.92 C ATOM 434 O THR A 126 -4.641 3.357 7.040 1.00 1.07 O ATOM 435 CB THR A 126 -2.705 0.801 7.947 1.00 0.81 C ATOM 436 OG1 THR A 126 -2.856 -0.609 8.173 1.00 0.86 O ATOM 437 CG2 THR A 126 -3.101 1.570 9.199 1.00 0.91 C ATOM 0 H THR A 126 -2.064 0.339 5.558 1.00 0.55 H new ATOM 0 HA THR A 126 -4.558 0.830 6.872 1.00 0.74 H new ATOM 0 HB THR A 126 -1.662 1.027 7.727 1.00 0.81 H new ATOM 0 HG1 THR A 126 -2.261 -1.102 7.570 1.00 0.86 H new ATOM 0 HG21 THR A 126 -2.484 1.244 10.037 1.00 0.91 H new ATOM 0 HG22 THR A 126 -2.952 2.637 9.033 1.00 0.91 H new ATOM 0 HG23 THR A 126 -4.150 1.381 9.426 1.00 0.91 H new ATOM 445 N ALA A 127 -2.601 3.359 6.084 1.00 0.96 N ATOM 446 CA ALA A 127 -2.536 4.805 5.939 1.00 1.09 C ATOM 447 C ALA A 127 -3.664 5.335 5.057 1.00 1.18 C ATOM 448 O ALA A 127 -4.291 6.348 5.375 1.00 1.38 O ATOM 449 CB ALA A 127 -1.187 5.192 5.361 1.00 1.18 C ATOM 0 H ALA A 127 -1.785 2.866 5.723 1.00 0.96 H new ATOM 0 HA ALA A 127 -2.657 5.255 6.925 1.00 1.09 H new ATOM 0 HB1 ALA A 127 -1.135 6.275 5.251 1.00 1.18 H new ATOM 0 HB2 ALA A 127 -0.395 4.857 6.030 1.00 1.18 H new ATOM 0 HB3 ALA A 127 -1.061 4.722 4.386 1.00 1.18 H new ATOM 455 N GLU A 128 -3.899 4.658 3.931 1.00 1.13 N ATOM 456 CA GLU A 128 -4.955 5.045 3.002 1.00 1.31 C ATOM 457 C GLU A 128 -6.319 4.959 3.675 1.00 1.38 C ATOM 458 O GLU A 128 -7.173 5.831 3.499 1.00 1.61 O ATOM 459 CB GLU A 128 -4.938 4.150 1.766 1.00 1.35 C ATOM 460 CG GLU A 128 -5.921 4.579 0.693 1.00 1.47 C ATOM 461 CD GLU A 128 -5.544 5.886 0.037 1.00 1.46 C ATOM 462 OE1 GLU A 128 -5.144 5.866 -1.143 1.00 2.02 O ATOM 463 OE2 GLU A 128 -5.654 6.940 0.695 1.00 1.95 O ATOM 0 H GLU A 128 -3.368 3.836 3.643 1.00 1.13 H new ATOM 0 HA GLU A 128 -4.773 6.076 2.697 1.00 1.31 H new ATOM 0 HB2 GLU A 128 -3.933 4.145 1.345 1.00 1.35 H new ATOM 0 HB3 GLU A 128 -5.163 3.126 2.065 1.00 1.35 H new ATOM 0 HG2 GLU A 128 -5.982 3.801 -0.068 1.00 1.47 H new ATOM 0 HG3 GLU A 128 -6.914 4.673 1.134 1.00 1.47 H new ATOM 470 N ILE A 129 -6.506 3.905 4.460 1.00 1.24 N ATOM 471 CA ILE A 129 -7.745 3.731 5.201 1.00 1.42 C ATOM 472 C ILE A 129 -7.937 4.883 6.174 1.00 1.64 C ATOM 473 O ILE A 129 -9.042 5.412 6.322 1.00 1.92 O ATOM 474 CB ILE A 129 -7.775 2.380 5.947 1.00 1.32 C ATOM 475 CG1 ILE A 129 -7.816 1.244 4.929 1.00 1.14 C ATOM 476 CG2 ILE A 129 -8.970 2.295 6.891 1.00 1.59 C ATOM 477 CD1 ILE A 129 -7.668 -0.130 5.535 1.00 1.01 C ATOM 0 H ILE A 129 -5.819 3.163 4.598 1.00 1.24 H new ATOM 0 HA ILE A 129 -8.568 3.728 4.486 1.00 1.42 H new ATOM 0 HB ILE A 129 -6.873 2.294 6.553 1.00 1.32 H new ATOM 0 HG12 ILE A 129 -8.760 1.290 4.386 1.00 1.14 H new ATOM 0 HG13 ILE A 129 -7.021 1.395 4.199 1.00 1.14 H new ATOM 0 HG21 ILE A 129 -8.963 1.332 7.401 1.00 1.59 H new ATOM 0 HG22 ILE A 129 -8.910 3.096 7.627 1.00 1.59 H new ATOM 0 HG23 ILE A 129 -9.893 2.396 6.320 1.00 1.59 H new ATOM 0 HD11 ILE A 129 -7.708 -0.882 4.747 1.00 1.01 H new ATOM 0 HD12 ILE A 129 -6.712 -0.198 6.053 1.00 1.01 H new ATOM 0 HD13 ILE A 129 -8.478 -0.304 6.243 1.00 1.01 H new ATOM 679 N LEU B 104 12.944 2.227 -0.366 1.00 2.70 N ATOM 680 CA LEU B 104 12.550 1.978 -1.754 1.00 2.55 C ATOM 681 C LEU B 104 12.672 0.496 -2.145 1.00 2.53 C ATOM 682 O LEU B 104 11.700 -0.091 -2.625 1.00 2.25 O ATOM 683 CB LEU B 104 13.379 2.857 -2.700 1.00 2.85 C ATOM 684 CG LEU B 104 13.081 2.692 -4.192 1.00 2.83 C ATOM 685 CD1 LEU B 104 11.629 3.026 -4.488 1.00 2.46 C ATOM 686 CD2 LEU B 104 14.012 3.570 -5.019 1.00 3.18 C ATOM 0 HA LEU B 104 11.496 2.240 -1.846 1.00 2.55 H new ATOM 0 HB2 LEU B 104 13.219 3.901 -2.430 1.00 2.85 H new ATOM 0 HB3 LEU B 104 14.435 2.643 -2.533 1.00 2.85 H new ATOM 0 HG LEU B 104 13.254 1.651 -4.465 1.00 2.83 H new ATOM 0 HD11 LEU B 104 11.437 2.903 -5.554 1.00 2.46 H new ATOM 0 HD12 LEU B 104 10.979 2.358 -3.923 1.00 2.46 H new ATOM 0 HD13 LEU B 104 11.427 4.058 -4.200 1.00 2.46 H new ATOM 0 HD21 LEU B 104 13.788 3.442 -6.078 1.00 3.18 H new ATOM 0 HD22 LEU B 104 13.869 4.614 -4.742 1.00 3.18 H new ATOM 0 HD23 LEU B 104 15.046 3.283 -4.830 1.00 3.18 H new ATOM 698 N PRO B 105 13.851 -0.143 -1.965 1.00 2.88 N ATOM 699 CA PRO B 105 14.037 -1.559 -2.321 1.00 2.95 C ATOM 700 C PRO B 105 13.109 -2.476 -1.528 1.00 2.65 C ATOM 701 O PRO B 105 12.690 -3.526 -2.014 1.00 2.62 O ATOM 702 CB PRO B 105 15.503 -1.833 -1.970 1.00 3.43 C ATOM 703 CG PRO B 105 15.832 -0.789 -0.965 1.00 3.51 C ATOM 704 CD PRO B 105 15.094 0.431 -1.417 1.00 3.28 C ATOM 0 HA PRO B 105 13.802 -1.752 -3.368 1.00 2.95 H new ATOM 0 HB2 PRO B 105 15.635 -2.835 -1.563 1.00 3.43 H new ATOM 0 HB3 PRO B 105 16.145 -1.758 -2.848 1.00 3.43 H new ATOM 0 HG2 PRO B 105 15.520 -1.091 0.035 1.00 3.51 H new ATOM 0 HG3 PRO B 105 16.906 -0.607 -0.922 1.00 3.51 H new ATOM 0 HD2 PRO B 105 14.897 1.117 -0.593 1.00 3.28 H new ATOM 0 HD3 PRO B 105 15.651 0.989 -2.170 1.00 3.28 H new ATOM 712 N GLU B 106 12.787 -2.073 -0.310 1.00 2.53 N ATOM 713 CA GLU B 106 11.839 -2.815 0.501 1.00 2.35 C ATOM 714 C GLU B 106 10.470 -2.834 -0.167 1.00 1.89 C ATOM 715 O GLU B 106 9.813 -3.870 -0.245 1.00 1.84 O ATOM 716 CB GLU B 106 11.716 -2.175 1.879 1.00 2.43 C ATOM 717 CG GLU B 106 13.024 -2.129 2.651 1.00 2.88 C ATOM 718 CD GLU B 106 12.807 -2.089 4.148 1.00 3.33 C ATOM 719 OE1 GLU B 106 13.263 -3.021 4.846 1.00 3.62 O ATOM 720 OE2 GLU B 106 12.154 -1.142 4.631 1.00 3.71 O ATOM 0 H GLU B 106 13.167 -1.239 0.137 1.00 2.53 H new ATOM 0 HA GLU B 106 12.202 -3.837 0.605 1.00 2.35 H new ATOM 0 HB2 GLU B 106 11.336 -1.160 1.766 1.00 2.43 H new ATOM 0 HB3 GLU B 106 10.980 -2.728 2.462 1.00 2.43 H new ATOM 0 HG2 GLU B 106 13.624 -3.002 2.396 1.00 2.88 H new ATOM 0 HG3 GLU B 106 13.593 -1.251 2.345 1.00 2.88 H new ATOM 727 N LEU B 107 10.068 -1.676 -0.669 1.00 1.63 N ATOM 728 CA LEU B 107 8.778 -1.529 -1.325 1.00 1.23 C ATOM 729 C LEU B 107 8.700 -2.390 -2.575 1.00 1.08 C ATOM 730 O LEU B 107 7.710 -3.069 -2.804 1.00 0.96 O ATOM 731 CB LEU B 107 8.550 -0.078 -1.720 1.00 1.21 C ATOM 732 CG LEU B 107 8.407 0.900 -0.566 1.00 1.31 C ATOM 733 CD1 LEU B 107 8.467 2.319 -1.085 1.00 1.42 C ATOM 734 CD2 LEU B 107 7.101 0.663 0.170 1.00 1.19 C ATOM 0 H LEU B 107 10.621 -0.820 -0.634 1.00 1.63 H new ATOM 0 HA LEU B 107 8.011 -1.849 -0.619 1.00 1.23 H new ATOM 0 HB2 LEU B 107 9.382 0.245 -2.346 1.00 1.21 H new ATOM 0 HB3 LEU B 107 7.650 -0.024 -2.333 1.00 1.21 H new ATOM 0 HG LEU B 107 9.229 0.743 0.133 1.00 1.31 H new ATOM 0 HD11 LEU B 107 8.364 3.015 -0.253 1.00 1.42 H new ATOM 0 HD12 LEU B 107 9.423 2.485 -1.581 1.00 1.42 H new ATOM 0 HD13 LEU B 107 7.657 2.481 -1.796 1.00 1.42 H new ATOM 0 HD21 LEU B 107 7.014 1.372 0.994 1.00 1.19 H new ATOM 0 HD22 LEU B 107 6.266 0.801 -0.517 1.00 1.19 H new ATOM 0 HD23 LEU B 107 7.084 -0.354 0.563 1.00 1.19 H new ATOM 746 N MET B 108 9.757 -2.356 -3.374 1.00 1.26 N ATOM 747 CA MET B 108 9.799 -3.121 -4.615 1.00 1.26 C ATOM 748 C MET B 108 9.807 -4.624 -4.343 1.00 1.17 C ATOM 749 O MET B 108 9.228 -5.394 -5.102 1.00 1.13 O ATOM 750 CB MET B 108 11.005 -2.716 -5.477 1.00 1.64 C ATOM 751 CG MET B 108 12.363 -3.078 -4.904 1.00 1.96 C ATOM 752 SD MET B 108 13.724 -2.562 -5.967 1.00 2.39 S ATOM 753 CE MET B 108 13.462 -0.791 -6.020 1.00 2.67 C ATOM 0 H MET B 108 10.597 -1.808 -3.187 1.00 1.26 H new ATOM 0 HA MET B 108 8.892 -2.888 -5.173 1.00 1.26 H new ATOM 0 HB2 MET B 108 10.905 -3.185 -6.456 1.00 1.64 H new ATOM 0 HB3 MET B 108 10.972 -1.638 -5.636 1.00 1.64 H new ATOM 0 HG2 MET B 108 12.476 -2.613 -3.925 1.00 1.96 H new ATOM 0 HG3 MET B 108 12.414 -4.156 -4.753 1.00 1.96 H new ATOM 0 HE1 MET B 108 14.425 -0.281 -6.022 1.00 2.67 H new ATOM 0 HE2 MET B 108 12.912 -0.532 -6.924 1.00 2.67 H new ATOM 0 HE3 MET B 108 12.890 -0.482 -5.146 1.00 2.67 H new ATOM 763 N ALA B 109 10.445 -5.039 -3.253 1.00 1.27 N ATOM 764 CA ALA B 109 10.469 -6.454 -2.891 1.00 1.30 C ATOM 765 C ALA B 109 9.086 -6.925 -2.440 1.00 0.99 C ATOM 766 O ALA B 109 8.613 -7.979 -2.866 1.00 1.01 O ATOM 767 CB ALA B 109 11.512 -6.722 -1.817 1.00 1.60 C ATOM 0 H ALA B 109 10.947 -4.425 -2.611 1.00 1.27 H new ATOM 0 HA ALA B 109 10.746 -7.024 -3.778 1.00 1.30 H new ATOM 0 HB1 ALA B 109 11.510 -7.782 -1.565 1.00 1.60 H new ATOM 0 HB2 ALA B 109 12.497 -6.439 -2.188 1.00 1.60 H new ATOM 0 HB3 ALA B 109 11.277 -6.137 -0.928 1.00 1.60 H new ATOM 773 N GLU B 110 8.450 -6.133 -1.584 1.00 0.80 N ATOM 774 CA GLU B 110 7.085 -6.433 -1.145 1.00 0.62 C ATOM 775 C GLU B 110 6.138 -6.358 -2.342 1.00 0.45 C ATOM 776 O GLU B 110 5.251 -7.185 -2.515 1.00 0.54 O ATOM 777 CB GLU B 110 6.632 -5.445 -0.067 1.00 0.56 C ATOM 778 CG GLU B 110 7.377 -5.577 1.252 1.00 0.60 C ATOM 779 CD GLU B 110 6.878 -4.597 2.298 1.00 0.83 C ATOM 780 OE1 GLU B 110 5.663 -4.326 2.329 1.00 1.49 O ATOM 781 OE2 GLU B 110 7.694 -4.102 3.107 1.00 1.48 O ATOM 0 H GLU B 110 8.850 -5.285 -1.181 1.00 0.80 H new ATOM 0 HA GLU B 110 7.067 -7.437 -0.722 1.00 0.62 H new ATOM 0 HB2 GLU B 110 6.760 -4.430 -0.443 1.00 0.56 H new ATOM 0 HB3 GLU B 110 5.567 -5.586 0.115 1.00 0.56 H new ATOM 0 HG2 GLU B 110 7.266 -6.594 1.629 1.00 0.60 H new ATOM 0 HG3 GLU B 110 8.441 -5.414 1.083 1.00 0.60 H new ATOM 788 N LYS B 111 6.381 -5.346 -3.159 1.00 0.41 N ATOM 789 CA LYS B 111 5.574 -5.156 -4.363 1.00 0.46 C ATOM 790 C LYS B 111 5.654 -6.374 -5.283 1.00 0.47 C ATOM 791 O LYS B 111 4.631 -6.907 -5.707 1.00 0.52 O ATOM 792 CB LYS B 111 5.992 -3.889 -5.116 1.00 0.63 C ATOM 793 CG LYS B 111 5.573 -3.888 -6.577 1.00 0.79 C ATOM 794 CD LYS B 111 5.688 -2.511 -7.199 1.00 0.89 C ATOM 795 CE LYS B 111 5.551 -2.586 -8.708 1.00 1.15 C ATOM 796 NZ LYS B 111 5.227 -1.269 -9.308 1.00 1.89 N ATOM 0 H LYS B 111 7.116 -4.652 -3.019 1.00 0.41 H new ATOM 0 HA LYS B 111 4.538 -5.038 -4.044 1.00 0.46 H new ATOM 0 HB2 LYS B 111 5.557 -3.021 -4.621 1.00 0.63 H new ATOM 0 HB3 LYS B 111 7.075 -3.781 -5.056 1.00 0.63 H new ATOM 0 HG2 LYS B 111 6.194 -4.590 -7.133 1.00 0.79 H new ATOM 0 HG3 LYS B 111 4.544 -4.238 -6.659 1.00 0.79 H new ATOM 0 HD2 LYS B 111 4.916 -1.858 -6.792 1.00 0.89 H new ATOM 0 HD3 LYS B 111 6.650 -2.069 -6.939 1.00 0.89 H new ATOM 0 HE2 LYS B 111 6.481 -2.960 -9.137 1.00 1.15 H new ATOM 0 HE3 LYS B 111 4.770 -3.302 -8.965 1.00 1.15 H new ATOM 0 HZ1 LYS B 111 5.110 -1.375 -10.336 1.00 1.89 H new ATOM 0 HZ2 LYS B 111 4.344 -0.907 -8.894 1.00 1.89 H new ATOM 0 HZ3 LYS B 111 6.000 -0.600 -9.115 1.00 1.89 H new ATOM 810 N ASP B 112 6.864 -6.818 -5.575 1.00 0.49 N ATOM 811 CA ASP B 112 7.066 -7.935 -6.501 1.00 0.58 C ATOM 812 C ASP B 112 6.507 -9.240 -5.933 1.00 0.53 C ATOM 813 O ASP B 112 6.076 -10.118 -6.680 1.00 0.63 O ATOM 814 CB ASP B 112 8.557 -8.098 -6.815 1.00 0.72 C ATOM 815 CG ASP B 112 8.831 -9.216 -7.806 1.00 2.65 C ATOM 816 OD1 ASP B 112 8.595 -9.015 -9.015 1.00 3.03 O ATOM 817 OD2 ASP B 112 9.307 -10.292 -7.383 1.00 3.08 O ATOM 0 H ASP B 112 7.724 -6.428 -5.189 1.00 0.49 H new ATOM 0 HA ASP B 112 6.526 -7.708 -7.420 1.00 0.58 H new ATOM 0 HB2 ASP B 112 8.944 -7.161 -7.215 1.00 0.72 H new ATOM 0 HB3 ASP B 112 9.099 -8.297 -5.890 1.00 0.72 H new ATOM 822 N SER B 113 6.498 -9.347 -4.613 1.00 0.44 N ATOM 823 CA SER B 113 6.110 -10.583 -3.948 1.00 0.43 C ATOM 824 C SER B 113 4.636 -10.590 -3.539 1.00 0.35 C ATOM 825 O SER B 113 4.101 -11.628 -3.146 1.00 0.40 O ATOM 826 CB SER B 113 6.986 -10.785 -2.716 1.00 0.44 C ATOM 827 OG SER B 113 8.359 -10.807 -3.067 1.00 0.55 O ATOM 0 H SER B 113 6.756 -8.591 -3.979 1.00 0.44 H new ATOM 0 HA SER B 113 6.251 -11.399 -4.657 1.00 0.43 H new ATOM 0 HB2 SER B 113 6.803 -9.984 -2.000 1.00 0.44 H new ATOM 0 HB3 SER B 113 6.718 -11.720 -2.224 1.00 0.44 H new ATOM 0 HG SER B 113 8.710 -9.892 -3.072 1.00 0.55 H new ATOM 833 N LEU B 114 3.987 -9.442 -3.628 1.00 0.27 N ATOM 834 CA LEU B 114 2.611 -9.305 -3.170 1.00 0.23 C ATOM 835 C LEU B 114 1.642 -9.880 -4.200 1.00 0.27 C ATOM 836 O LEU B 114 1.868 -9.776 -5.409 1.00 0.30 O ATOM 837 CB LEU B 114 2.301 -7.829 -2.912 1.00 0.17 C ATOM 838 CG LEU B 114 1.101 -7.552 -1.998 1.00 0.14 C ATOM 839 CD1 LEU B 114 1.473 -7.759 -0.535 1.00 0.14 C ATOM 840 CD2 LEU B 114 0.586 -6.142 -2.209 1.00 0.16 C ATOM 0 H LEU B 114 4.390 -8.588 -4.014 1.00 0.27 H new ATOM 0 HA LEU B 114 2.490 -9.864 -2.242 1.00 0.23 H new ATOM 0 HB2 LEU B 114 3.183 -7.362 -2.474 1.00 0.17 H new ATOM 0 HB3 LEU B 114 2.125 -7.341 -3.870 1.00 0.17 H new ATOM 0 HG LEU B 114 0.311 -8.257 -2.257 1.00 0.14 H new ATOM 0 HD11 LEU B 114 0.606 -7.556 0.093 1.00 0.14 H new ATOM 0 HD12 LEU B 114 1.798 -8.789 -0.384 1.00 0.14 H new ATOM 0 HD13 LEU B 114 2.282 -7.080 -0.266 1.00 0.14 H new ATOM 0 HD21 LEU B 114 -0.265 -5.964 -1.552 1.00 0.16 H new ATOM 0 HD22 LEU B 114 1.377 -5.428 -1.980 1.00 0.16 H new ATOM 0 HD23 LEU B 114 0.276 -6.019 -3.247 1.00 0.16 H new ATOM 852 N ASP B 115 0.577 -10.500 -3.712 1.00 0.29 N ATOM 853 CA ASP B 115 -0.418 -11.134 -4.573 1.00 0.34 C ATOM 854 C ASP B 115 -1.257 -10.087 -5.302 1.00 0.33 C ATOM 855 O ASP B 115 -1.755 -9.137 -4.689 1.00 0.29 O ATOM 856 CB ASP B 115 -1.325 -12.043 -3.741 1.00 0.37 C ATOM 857 CG ASP B 115 -2.219 -12.922 -4.594 1.00 0.49 C ATOM 858 OD1 ASP B 115 -1.914 -14.125 -4.730 1.00 1.23 O ATOM 859 OD2 ASP B 115 -3.220 -12.419 -5.138 1.00 1.21 O ATOM 0 H ASP B 115 0.377 -10.579 -2.715 1.00 0.29 H new ATOM 0 HA ASP B 115 0.106 -11.732 -5.319 1.00 0.34 H new ATOM 0 HB2 ASP B 115 -0.710 -12.673 -3.099 1.00 0.37 H new ATOM 0 HB3 ASP B 115 -1.944 -11.430 -3.086 1.00 0.37 H new ATOM 864 N PRO B 116 -1.430 -10.255 -6.627 1.00 0.41 N ATOM 865 CA PRO B 116 -2.133 -9.286 -7.481 1.00 0.46 C ATOM 866 C PRO B 116 -3.614 -9.131 -7.137 1.00 0.42 C ATOM 867 O PRO B 116 -4.253 -8.167 -7.561 1.00 0.47 O ATOM 868 CB PRO B 116 -1.973 -9.863 -8.891 1.00 0.55 C ATOM 869 CG PRO B 116 -1.745 -11.317 -8.675 1.00 0.55 C ATOM 870 CD PRO B 116 -0.947 -11.410 -7.406 1.00 0.50 C ATOM 0 HA PRO B 116 -1.719 -8.285 -7.358 1.00 0.46 H new ATOM 0 HB2 PRO B 116 -2.863 -9.686 -9.495 1.00 0.55 H new ATOM 0 HB3 PRO B 116 -1.135 -9.403 -9.415 1.00 0.55 H new ATOM 0 HG2 PRO B 116 -2.689 -11.854 -8.586 1.00 0.55 H new ATOM 0 HG3 PRO B 116 -1.205 -11.759 -9.512 1.00 0.55 H new ATOM 0 HD2 PRO B 116 -1.125 -12.351 -6.885 1.00 0.50 H new ATOM 0 HD3 PRO B 116 0.124 -11.349 -7.597 1.00 0.50 H new ATOM 878 N SER B 117 -4.165 -10.085 -6.389 1.00 0.36 N ATOM 879 CA SER B 117 -5.563 -10.014 -5.971 1.00 0.37 C ATOM 880 C SER B 117 -5.799 -8.792 -5.086 1.00 0.38 C ATOM 881 O SER B 117 -6.930 -8.323 -4.943 1.00 0.56 O ATOM 882 CB SER B 117 -5.978 -11.288 -5.227 1.00 0.37 C ATOM 883 OG SER B 117 -7.355 -11.264 -4.878 1.00 1.30 O ATOM 0 H SER B 117 -3.667 -10.913 -6.061 1.00 0.36 H new ATOM 0 HA SER B 117 -6.175 -9.922 -6.868 1.00 0.37 H new ATOM 0 HB2 SER B 117 -5.775 -12.158 -5.852 1.00 0.37 H new ATOM 0 HB3 SER B 117 -5.375 -11.396 -4.325 1.00 0.37 H new ATOM 0 HG SER B 117 -7.587 -12.091 -4.406 1.00 1.30 H new ATOM 889 N PHE B 118 -4.729 -8.283 -4.497 1.00 0.28 N ATOM 890 CA PHE B 118 -4.811 -7.090 -3.675 1.00 0.32 C ATOM 891 C PHE B 118 -4.495 -5.868 -4.521 1.00 0.44 C ATOM 892 O PHE B 118 -3.368 -5.376 -4.530 1.00 0.94 O ATOM 893 CB PHE B 118 -3.847 -7.190 -2.495 1.00 0.27 C ATOM 894 CG PHE B 118 -4.059 -8.415 -1.663 1.00 0.23 C ATOM 895 CD1 PHE B 118 -4.814 -8.357 -0.508 1.00 1.22 C ATOM 896 CD2 PHE B 118 -3.497 -9.624 -2.033 1.00 1.21 C ATOM 897 CE1 PHE B 118 -5.009 -9.482 0.261 1.00 1.21 C ATOM 898 CE2 PHE B 118 -3.690 -10.754 -1.272 1.00 1.23 C ATOM 899 CZ PHE B 118 -4.446 -10.685 -0.119 1.00 0.28 C ATOM 0 H PHE B 118 -3.792 -8.679 -4.574 1.00 0.28 H new ATOM 0 HA PHE B 118 -5.822 -6.996 -3.279 1.00 0.32 H new ATOM 0 HB2 PHE B 118 -2.823 -7.185 -2.869 1.00 0.27 H new ATOM 0 HB3 PHE B 118 -3.960 -6.307 -1.866 1.00 0.27 H new ATOM 0 HD1 PHE B 118 -5.256 -7.419 -0.205 1.00 1.22 H new ATOM 0 HD2 PHE B 118 -2.899 -9.681 -2.931 1.00 1.21 H new ATOM 0 HE1 PHE B 118 -5.602 -9.424 1.162 1.00 1.21 H new ATOM 0 HE2 PHE B 118 -3.251 -11.693 -1.576 1.00 1.23 H new ATOM 0 HZ PHE B 118 -4.597 -11.568 0.484 1.00 0.28 H new ATOM 909 N THR B 119 -5.507 -5.384 -5.223 1.00 0.39 N ATOM 910 CA THR B 119 -5.343 -4.292 -6.164 1.00 0.39 C ATOM 911 C THR B 119 -4.807 -3.034 -5.489 1.00 0.41 C ATOM 912 O THR B 119 -3.810 -2.465 -5.923 1.00 0.45 O ATOM 913 CB THR B 119 -6.678 -3.961 -6.850 1.00 0.44 C ATOM 914 OG1 THR B 119 -7.176 -5.119 -7.537 1.00 0.48 O ATOM 915 CG2 THR B 119 -6.512 -2.806 -7.824 1.00 0.45 C ATOM 0 H THR B 119 -6.462 -5.737 -5.156 1.00 0.39 H new ATOM 0 HA THR B 119 -4.617 -4.623 -6.907 1.00 0.39 H new ATOM 0 HB THR B 119 -7.395 -3.663 -6.085 1.00 0.44 H new ATOM 0 HG1 THR B 119 -8.028 -4.901 -7.970 1.00 0.48 H new ATOM 0 HG21 THR B 119 -7.469 -2.589 -8.298 1.00 0.45 H new ATOM 0 HG22 THR B 119 -6.165 -1.924 -7.286 1.00 0.45 H new ATOM 0 HG23 THR B 119 -5.782 -3.076 -8.587 1.00 0.45 H new ATOM 923 N HIS B 120 -5.471 -2.602 -4.432 1.00 0.44 N ATOM 924 CA HIS B 120 -5.117 -1.357 -3.772 1.00 0.51 C ATOM 925 C HIS B 120 -3.790 -1.478 -3.038 1.00 0.47 C ATOM 926 O HIS B 120 -2.988 -0.547 -3.048 1.00 0.57 O ATOM 927 CB HIS B 120 -6.229 -0.921 -2.827 1.00 0.60 C ATOM 928 CG HIS B 120 -7.519 -0.644 -3.535 1.00 0.92 C ATOM 929 ND1 HIS B 120 -7.599 0.098 -4.699 1.00 1.09 N ATOM 930 CD2 HIS B 120 -8.784 -1.036 -3.257 1.00 1.19 C ATOM 931 CE1 HIS B 120 -8.854 0.140 -5.107 1.00 1.40 C ATOM 932 NE2 HIS B 120 -9.591 -0.539 -4.251 1.00 1.47 N ATOM 0 H HIS B 120 -6.259 -3.095 -4.012 1.00 0.44 H new ATOM 0 HA HIS B 120 -4.997 -0.590 -4.537 1.00 0.51 H new ATOM 0 HB2 HIS B 120 -6.390 -1.698 -2.080 1.00 0.60 H new ATOM 0 HB3 HIS B 120 -5.914 -0.025 -2.292 1.00 0.60 H new ATOM 0 HD2 HIS B 120 -9.100 -1.629 -2.411 1.00 1.19 H new ATOM 0 HE1 HIS B 120 -9.215 0.645 -5.991 1.00 1.40 H new ATOM 0 HE2 HIS B 120 -10.600 -0.674 -4.316 1.00 1.47 H new ATOM 941 N ALA B 121 -3.562 -2.624 -2.406 1.00 0.37 N ATOM 942 CA ALA B 121 -2.285 -2.899 -1.754 1.00 0.33 C ATOM 943 C ALA B 121 -1.145 -2.822 -2.758 1.00 0.38 C ATOM 944 O ALA B 121 -0.087 -2.250 -2.487 1.00 0.47 O ATOM 945 CB ALA B 121 -2.315 -4.267 -1.100 1.00 0.27 C ATOM 0 H ALA B 121 -4.244 -3.378 -2.331 1.00 0.37 H new ATOM 0 HA ALA B 121 -2.120 -2.144 -0.985 1.00 0.33 H new ATOM 0 HB1 ALA B 121 -1.357 -4.461 -0.617 1.00 0.27 H new ATOM 0 HB2 ALA B 121 -3.110 -4.297 -0.355 1.00 0.27 H new ATOM 0 HB3 ALA B 121 -2.500 -5.029 -1.858 1.00 0.27 H new ATOM 951 N MET B 122 -1.398 -3.377 -3.927 1.00 0.35 N ATOM 952 CA MET B 122 -0.440 -3.363 -5.019 1.00 0.34 C ATOM 953 C MET B 122 -0.293 -1.955 -5.586 1.00 0.38 C ATOM 954 O MET B 122 0.800 -1.533 -5.974 1.00 0.41 O ATOM 955 CB MET B 122 -0.886 -4.343 -6.108 1.00 0.37 C ATOM 956 CG MET B 122 -0.545 -5.795 -5.813 1.00 0.38 C ATOM 957 SD MET B 122 1.085 -6.280 -6.417 1.00 0.49 S ATOM 958 CE MET B 122 2.155 -5.161 -5.522 1.00 0.63 C ATOM 0 H MET B 122 -2.274 -3.851 -4.148 1.00 0.35 H new ATOM 0 HA MET B 122 0.534 -3.675 -4.641 1.00 0.34 H new ATOM 0 HB2 MET B 122 -1.964 -4.254 -6.243 1.00 0.37 H new ATOM 0 HB3 MET B 122 -0.422 -4.056 -7.052 1.00 0.37 H new ATOM 0 HG2 MET B 122 -0.590 -5.961 -4.737 1.00 0.38 H new ATOM 0 HG3 MET B 122 -1.299 -6.438 -6.267 1.00 0.38 H new ATOM 0 HE1 MET B 122 3.196 -5.430 -5.703 1.00 0.63 H new ATOM 0 HE2 MET B 122 1.980 -4.140 -5.862 1.00 0.63 H new ATOM 0 HE3 MET B 122 1.942 -5.229 -4.455 1.00 0.63 H new ATOM 968 N GLN B 123 -1.400 -1.229 -5.609 1.00 0.44 N ATOM 969 CA GLN B 123 -1.412 0.141 -6.102 1.00 0.53 C ATOM 970 C GLN B 123 -0.634 1.068 -5.172 1.00 0.54 C ATOM 971 O GLN B 123 0.190 1.861 -5.631 1.00 0.62 O ATOM 972 CB GLN B 123 -2.855 0.624 -6.286 1.00 0.65 C ATOM 973 CG GLN B 123 -3.012 2.135 -6.351 1.00 0.83 C ATOM 974 CD GLN B 123 -4.385 2.590 -5.884 1.00 1.12 C ATOM 975 OE1 GLN B 123 -5.333 2.665 -6.665 1.00 1.60 O ATOM 976 NE2 GLN B 123 -4.498 2.902 -4.600 1.00 1.76 N ATOM 0 H GLN B 123 -2.308 -1.568 -5.290 1.00 0.44 H new ATOM 0 HA GLN B 123 -0.916 0.163 -7.072 1.00 0.53 H new ATOM 0 HB2 GLN B 123 -3.256 0.190 -7.202 1.00 0.65 H new ATOM 0 HB3 GLN B 123 -3.460 0.244 -5.463 1.00 0.65 H new ATOM 0 HG2 GLN B 123 -2.246 2.605 -5.734 1.00 0.83 H new ATOM 0 HG3 GLN B 123 -2.848 2.472 -7.375 1.00 0.83 H new ATOM 0 HE21 GLN B 123 -3.689 2.827 -3.984 1.00 1.76 H new ATOM 0 HE22 GLN B 123 -5.394 3.217 -4.229 1.00 1.76 H new ATOM 985 N LEU B 124 -0.871 0.962 -3.876 1.00 0.49 N ATOM 986 CA LEU B 124 -0.240 1.860 -2.923 1.00 0.50 C ATOM 987 C LEU B 124 1.267 1.618 -2.855 1.00 0.45 C ATOM 988 O LEU B 124 2.048 2.561 -2.715 1.00 0.52 O ATOM 989 CB LEU B 124 -0.904 1.735 -1.556 1.00 0.50 C ATOM 990 CG LEU B 124 -2.378 2.143 -1.535 1.00 0.56 C ATOM 991 CD1 LEU B 124 -3.066 1.590 -0.299 1.00 0.49 C ATOM 992 CD2 LEU B 124 -2.508 3.656 -1.577 1.00 0.83 C ATOM 0 H LEU B 124 -1.492 0.268 -3.461 1.00 0.49 H new ATOM 0 HA LEU B 124 -0.380 2.886 -3.264 1.00 0.50 H new ATOM 0 HB2 LEU B 124 -0.820 0.703 -1.217 1.00 0.50 H new ATOM 0 HB3 LEU B 124 -0.358 2.351 -0.842 1.00 0.50 H new ATOM 0 HG LEU B 124 -2.864 1.726 -2.417 1.00 0.56 H new ATOM 0 HD11 LEU B 124 -4.114 1.890 -0.301 1.00 0.49 H new ATOM 0 HD12 LEU B 124 -3.000 0.502 -0.302 1.00 0.49 H new ATOM 0 HD13 LEU B 124 -2.578 1.980 0.594 1.00 0.49 H new ATOM 0 HD21 LEU B 124 -3.563 3.931 -1.562 1.00 0.83 H new ATOM 0 HD22 LEU B 124 -2.007 4.088 -0.711 1.00 0.83 H new ATOM 0 HD23 LEU B 124 -2.047 4.036 -2.489 1.00 0.83 H new ATOM 1004 N LEU B 125 1.665 0.351 -2.977 1.00 0.37 N ATOM 1005 CA LEU B 125 3.081 -0.009 -3.022 1.00 0.35 C ATOM 1006 C LEU B 125 3.737 0.638 -4.229 1.00 0.46 C ATOM 1007 O LEU B 125 4.866 1.112 -4.158 1.00 0.52 O ATOM 1008 CB LEU B 125 3.257 -1.528 -3.109 1.00 0.28 C ATOM 1009 CG LEU B 125 3.225 -2.288 -1.790 1.00 0.25 C ATOM 1010 CD1 LEU B 125 3.155 -3.777 -2.068 1.00 0.21 C ATOM 1011 CD2 LEU B 125 4.461 -1.968 -0.962 1.00 0.33 C ATOM 0 H LEU B 125 1.027 -0.442 -3.046 1.00 0.37 H new ATOM 0 HA LEU B 125 3.552 0.347 -2.106 1.00 0.35 H new ATOM 0 HB2 LEU B 125 2.473 -1.927 -3.753 1.00 0.28 H new ATOM 0 HB3 LEU B 125 4.208 -1.735 -3.600 1.00 0.28 H new ATOM 0 HG LEU B 125 2.344 -1.983 -1.224 1.00 0.25 H new ATOM 0 HD11 LEU B 125 3.132 -4.323 -1.125 1.00 0.21 H new ATOM 0 HD12 LEU B 125 2.252 -3.999 -2.638 1.00 0.21 H new ATOM 0 HD13 LEU B 125 4.030 -4.082 -2.642 1.00 0.21 H new ATOM 0 HD21 LEU B 125 4.422 -2.519 -0.023 1.00 0.33 H new ATOM 0 HD22 LEU B 125 5.355 -2.257 -1.516 1.00 0.33 H new ATOM 0 HD23 LEU B 125 4.493 -0.899 -0.754 1.00 0.33 H new ATOM 1023 N THR B 126 3.001 0.682 -5.323 1.00 0.55 N ATOM 1024 CA THR B 126 3.541 1.222 -6.555 1.00 0.74 C ATOM 1025 C THR B 126 3.661 2.740 -6.459 1.00 0.92 C ATOM 1026 O THR B 126 4.672 3.324 -6.861 1.00 1.07 O ATOM 1027 CB THR B 126 2.682 0.817 -7.766 1.00 0.81 C ATOM 1028 OG1 THR B 126 2.805 -0.594 -7.988 1.00 0.86 O ATOM 1029 CG2 THR B 126 3.091 1.581 -9.019 1.00 0.91 C ATOM 0 H THR B 126 2.037 0.354 -5.384 1.00 0.55 H new ATOM 0 HA THR B 126 4.536 0.802 -6.702 1.00 0.74 H new ATOM 0 HB THR B 126 1.643 1.067 -7.549 1.00 0.81 H new ATOM 0 HG1 THR B 126 2.197 -1.074 -7.388 1.00 0.86 H new ATOM 0 HG21 THR B 126 2.464 1.271 -9.855 1.00 0.91 H new ATOM 0 HG22 THR B 126 2.967 2.651 -8.850 1.00 0.91 H new ATOM 0 HG23 THR B 126 4.135 1.369 -9.250 1.00 0.91 H new ATOM 1037 N ALA B 127 2.634 3.361 -5.893 1.00 0.96 N ATOM 1038 CA ALA B 127 2.598 4.802 -5.734 1.00 1.09 C ATOM 1039 C ALA B 127 3.738 5.299 -4.847 1.00 1.18 C ATOM 1040 O ALA B 127 4.396 6.290 -5.162 1.00 1.38 O ATOM 1041 CB ALA B 127 1.257 5.210 -5.150 1.00 1.18 C ATOM 0 H ALA B 127 1.809 2.880 -5.534 1.00 0.96 H new ATOM 0 HA ALA B 127 2.726 5.260 -6.715 1.00 1.09 H new ATOM 0 HB1 ALA B 127 1.227 6.293 -5.029 1.00 1.18 H new ATOM 0 HB2 ALA B 127 0.457 4.897 -5.822 1.00 1.18 H new ATOM 0 HB3 ALA B 127 1.123 4.733 -4.179 1.00 1.18 H new ATOM 1047 N GLU B 128 3.956 4.613 -3.725 1.00 1.12 N ATOM 1048 CA GLU B 128 5.022 4.975 -2.794 1.00 1.31 C ATOM 1049 C GLU B 128 6.383 4.867 -3.471 1.00 1.38 C ATOM 1050 O GLU B 128 7.254 5.722 -3.288 1.00 1.62 O ATOM 1051 CB GLU B 128 4.989 4.069 -1.567 1.00 1.35 C ATOM 1052 CG GLU B 128 5.980 4.467 -0.492 1.00 1.46 C ATOM 1053 CD GLU B 128 5.623 5.771 0.179 1.00 1.46 C ATOM 1054 OE1 GLU B 128 5.208 5.735 1.352 1.00 2.01 O ATOM 1055 OE2 GLU B 128 5.767 6.832 -0.458 1.00 1.95 O ATOM 0 H GLU B 128 3.407 3.802 -3.439 1.00 1.12 H new ATOM 0 HA GLU B 128 4.862 6.007 -2.481 1.00 1.31 H new ATOM 0 HB2 GLU B 128 3.984 4.080 -1.145 1.00 1.35 H new ATOM 0 HB3 GLU B 128 5.194 3.044 -1.877 1.00 1.35 H new ATOM 0 HG2 GLU B 128 6.030 3.679 0.259 1.00 1.46 H new ATOM 0 HG3 GLU B 128 6.973 4.551 -0.933 1.00 1.46 H new ATOM 1062 N ILE B 129 6.549 3.818 -4.267 1.00 1.24 N ATOM 1063 CA ILE B 129 7.783 3.627 -5.011 1.00 1.42 C ATOM 1064 C ILE B 129 7.999 4.783 -5.974 1.00 1.64 C ATOM 1065 O ILE B 129 9.118 5.278 -6.131 1.00 1.92 O ATOM 1066 CB ILE B 129 7.787 2.284 -5.772 1.00 1.32 C ATOM 1067 CG1 ILE B 129 7.802 1.137 -4.766 1.00 1.14 C ATOM 1068 CG2 ILE B 129 8.984 2.185 -6.712 1.00 1.59 C ATOM 1069 CD1 ILE B 129 7.630 -0.228 -5.380 1.00 1.01 C ATOM 0 H ILE B 129 5.848 3.092 -4.412 1.00 1.24 H new ATOM 0 HA ILE B 129 8.604 3.601 -4.294 1.00 1.42 H new ATOM 0 HB ILE B 129 6.886 2.223 -6.382 1.00 1.32 H new ATOM 0 HG12 ILE B 129 8.745 1.161 -4.220 1.00 1.14 H new ATOM 0 HG13 ILE B 129 7.007 1.298 -4.037 1.00 1.14 H new ATOM 0 HG21 ILE B 129 8.959 1.228 -7.234 1.00 1.59 H new ATOM 0 HG22 ILE B 129 8.944 2.996 -7.439 1.00 1.59 H new ATOM 0 HG23 ILE B 129 9.906 2.260 -6.136 1.00 1.59 H new ATOM 0 HD11 ILE B 129 7.652 -0.985 -4.596 1.00 1.01 H new ATOM 0 HD12 ILE B 129 6.674 -0.274 -5.902 1.00 1.01 H new ATOM 0 HD13 ILE B 129 8.439 -0.414 -6.087 1.00 1.01 H new