USER MOD reduce.3.24.130724 H: found=0, std=0, add=609, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 610 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 50 GLN : amide:sc= -0.35 K(o=-0.35,f=-3.6!) USER MOD Set 1.2: A 60 MET CE :methyl -163:sc= 0 (180deg=0) USER MOD Set 1.3: A 84 CYS SG : rot 180:sc= 0 USER MOD Set 2.1: A 69 SER OG : rot -119:sc= 1.08 USER MOD Set 2.2: A 71 THR OG1 : rot 180:sc= 0.00116 USER MOD Set 3.1: A 45 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 3.2: A 80 MET CE :methyl -149:sc= -0.395 (180deg=-1.98!) USER MOD Set 3.3: A 81 MET CE :methyl 179:sc= -2.73 (180deg=-2.87) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= 0.82 K(o=0.82,f=-1.2) USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.321 USER MOD Single : A 16 GLN : amide:sc= -0.131 K(o=-0.13,f=-1.7!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 ASN : amide:sc= -0.359 K(o=-0.36,f=-2.7!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 CYS SG : rot 64:sc= 0.977 USER MOD Single : A 37 SER OG : rot 180:sc= -0.243 USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.151 USER MOD Single : A 39 LYS NZ :NH3+ -164:sc= 0 (180deg=-0.177) USER MOD Single : A 43 LYS NZ :NH3+ 140:sc= -0.232 (180deg=-1.47) USER MOD Single : A 47 MET CE :methyl -121:sc= -0.0203 (180deg=-0.245) USER MOD Single : A 51 ASN :FLIP amide:sc= -3.37! C(o=-4.9!,f=-3.4!) USER MOD Single : A 53 THR OG1 : rot 180:sc= -1.21! USER MOD Single : A 58 GLN : amide:sc= -5.66! C(o=-5.7!,f=-9.6!) USER MOD Single : A 85 MET CE :methyl -131:sc= -0.49 (180deg=-2.13!) USER MOD ----------------------------------------------------------------- ATOM 63 N TYR A 5 77.712 -2.840 8.869 1.00 1.29 N ATOM 64 CA TYR A 5 76.914 -2.758 7.612 1.00 1.15 C ATOM 65 C TYR A 5 77.297 -1.504 6.823 1.00 1.04 C ATOM 66 O TYR A 5 77.541 -1.556 5.634 1.00 1.02 O ATOM 67 CB TYR A 5 75.457 -2.681 8.070 1.00 1.16 C ATOM 68 CG TYR A 5 75.028 -4.025 8.607 1.00 1.39 C ATOM 69 CD1 TYR A 5 75.384 -4.406 9.907 1.00 1.89 C ATOM 70 CD2 TYR A 5 74.274 -4.890 7.806 1.00 1.97 C ATOM 71 CE1 TYR A 5 74.985 -5.652 10.405 1.00 2.12 C ATOM 72 CE2 TYR A 5 73.875 -6.136 8.305 1.00 2.21 C ATOM 73 CZ TYR A 5 74.232 -6.517 9.604 1.00 1.97 C ATOM 74 OH TYR A 5 73.839 -7.747 10.094 1.00 2.28 O ATOM 0 HA TYR A 5 77.089 -3.611 6.956 1.00 1.15 H new ATOM 0 HB2 TYR A 5 75.346 -1.917 8.840 1.00 1.16 H new ATOM 0 HB3 TYR A 5 74.817 -2.389 7.237 1.00 1.16 H new ATOM 0 HD1 TYR A 5 75.966 -3.739 10.525 1.00 1.89 H new ATOM 0 HD2 TYR A 5 74.000 -4.597 6.803 1.00 1.97 H new ATOM 0 HE1 TYR A 5 75.259 -5.945 11.408 1.00 2.12 H new ATOM 0 HE2 TYR A 5 73.292 -6.803 7.688 1.00 2.21 H new ATOM 0 HH TYR A 5 73.322 -8.222 9.410 1.00 2.28 H new ATOM 84 N LYS A 6 77.352 -0.377 7.477 1.00 1.08 N ATOM 85 CA LYS A 6 77.721 0.880 6.765 1.00 1.15 C ATOM 86 C LYS A 6 79.011 0.673 5.969 1.00 1.34 C ATOM 87 O LYS A 6 79.093 1.008 4.804 1.00 1.48 O ATOM 88 CB LYS A 6 77.931 1.914 7.871 1.00 1.28 C ATOM 89 CG LYS A 6 76.624 2.115 8.638 1.00 1.93 C ATOM 90 CD LYS A 6 76.633 3.488 9.311 1.00 2.17 C ATOM 91 CE LYS A 6 76.854 4.572 8.253 1.00 3.13 C ATOM 92 NZ LYS A 6 76.404 5.835 8.899 1.00 3.45 N ATOM 0 H LYS A 6 77.158 -0.271 8.473 1.00 1.08 H new ATOM 0 HA LYS A 6 76.956 1.195 6.055 1.00 1.15 H new ATOM 0 HB2 LYS A 6 78.716 1.581 8.550 1.00 1.28 H new ATOM 0 HB3 LYS A 6 78.262 2.860 7.441 1.00 1.28 H new ATOM 0 HG2 LYS A 6 75.775 2.037 7.958 1.00 1.93 H new ATOM 0 HG3 LYS A 6 76.505 1.332 9.387 1.00 1.93 H new ATOM 0 HD2 LYS A 6 75.689 3.657 9.829 1.00 2.17 H new ATOM 0 HD3 LYS A 6 77.421 3.532 10.062 1.00 2.17 H new ATOM 0 HE2 LYS A 6 77.902 4.630 7.960 1.00 3.13 H new ATOM 0 HE3 LYS A 6 76.281 4.365 7.349 1.00 3.13 H new ATOM 0 HZ1 LYS A 6 76.524 6.627 8.235 1.00 3.45 H new ATOM 0 HZ2 LYS A 6 75.401 5.753 9.161 1.00 3.45 H new ATOM 0 HZ3 LYS A 6 76.972 6.010 9.753 1.00 3.45 H new ATOM 106 N ALA A 7 80.018 0.121 6.588 1.00 1.45 N ATOM 107 CA ALA A 7 81.301 -0.110 5.865 1.00 1.74 C ATOM 108 C ALA A 7 81.096 -1.138 4.750 1.00 1.74 C ATOM 109 O ALA A 7 81.868 -1.217 3.816 1.00 1.92 O ATOM 110 CB ALA A 7 82.263 -0.649 6.924 1.00 1.95 C ATOM 0 H ALA A 7 80.008 -0.180 7.563 1.00 1.45 H new ATOM 0 HA ALA A 7 81.682 0.797 5.396 1.00 1.74 H new ATOM 0 HB1 ALA A 7 83.234 -0.845 6.468 1.00 1.95 H new ATOM 0 HB2 ALA A 7 82.378 0.087 7.720 1.00 1.95 H new ATOM 0 HB3 ALA A 7 81.865 -1.574 7.340 1.00 1.95 H new ATOM 116 N ALA A 8 80.058 -1.924 4.840 1.00 1.60 N ATOM 117 CA ALA A 8 79.801 -2.945 3.785 1.00 1.68 C ATOM 118 C ALA A 8 79.335 -2.261 2.497 1.00 1.49 C ATOM 119 O ALA A 8 79.812 -2.556 1.419 1.00 1.62 O ATOM 120 CB ALA A 8 78.694 -3.833 4.354 1.00 1.71 C ATOM 0 H ALA A 8 79.377 -1.903 5.599 1.00 1.60 H new ATOM 0 HA ALA A 8 80.693 -3.519 3.536 1.00 1.68 H new ATOM 0 HB1 ALA A 8 78.447 -4.613 3.634 1.00 1.71 H new ATOM 0 HB2 ALA A 8 79.036 -4.291 5.282 1.00 1.71 H new ATOM 0 HB3 ALA A 8 77.809 -3.229 4.553 1.00 1.71 H new ATOM 126 N VAL A 9 78.408 -1.348 2.601 1.00 1.25 N ATOM 127 CA VAL A 9 77.915 -0.645 1.381 1.00 1.20 C ATOM 128 C VAL A 9 79.094 -0.055 0.604 1.00 1.40 C ATOM 129 O VAL A 9 79.010 0.186 -0.584 1.00 1.41 O ATOM 130 CB VAL A 9 77.008 0.468 1.905 1.00 1.13 C ATOM 131 CG1 VAL A 9 76.515 1.320 0.734 1.00 1.83 C ATOM 132 CG2 VAL A 9 75.808 -0.150 2.624 1.00 1.52 C ATOM 0 H VAL A 9 77.971 -1.058 3.476 1.00 1.25 H new ATOM 0 HA VAL A 9 77.387 -1.314 0.701 1.00 1.20 H new ATOM 0 HB VAL A 9 77.567 1.095 2.600 1.00 1.13 H new ATOM 0 HG11 VAL A 9 75.868 2.114 1.108 1.00 1.83 H new ATOM 0 HG12 VAL A 9 77.369 1.760 0.220 1.00 1.83 H new ATOM 0 HG13 VAL A 9 75.956 0.694 0.039 1.00 1.83 H new ATOM 0 HG21 VAL A 9 75.160 0.643 2.998 1.00 1.52 H new ATOM 0 HG22 VAL A 9 75.250 -0.776 1.928 1.00 1.52 H new ATOM 0 HG23 VAL A 9 76.157 -0.757 3.459 1.00 1.52 H new ATOM 142 N GLU A 10 80.193 0.175 1.267 1.00 1.64 N ATOM 143 CA GLU A 10 81.380 0.745 0.572 1.00 1.94 C ATOM 144 C GLU A 10 82.114 -0.357 -0.197 1.00 1.97 C ATOM 145 O GLU A 10 82.908 -0.092 -1.078 1.00 2.19 O ATOM 146 CB GLU A 10 82.255 1.302 1.696 1.00 2.23 C ATOM 147 CG GLU A 10 83.683 1.509 1.188 1.00 2.75 C ATOM 148 CD GLU A 10 83.700 2.641 0.160 1.00 3.11 C ATOM 149 OE1 GLU A 10 83.356 3.753 0.526 1.00 3.35 O ATOM 150 OE2 GLU A 10 84.059 2.377 -0.976 1.00 3.61 O ATOM 0 H GLU A 10 80.320 -0.008 2.262 1.00 1.64 H new ATOM 0 HA GLU A 10 81.116 1.513 -0.155 1.00 1.94 H new ATOM 0 HB2 GLU A 10 81.846 2.247 2.053 1.00 2.23 H new ATOM 0 HB3 GLU A 10 82.256 0.615 2.542 1.00 2.23 H new ATOM 0 HG2 GLU A 10 84.345 1.749 2.020 1.00 2.75 H new ATOM 0 HG3 GLU A 10 84.057 0.589 0.738 1.00 2.75 H new ATOM 157 N GLN A 11 81.854 -1.593 0.132 1.00 1.87 N ATOM 158 CA GLN A 11 82.536 -2.714 -0.576 1.00 2.00 C ATOM 159 C GLN A 11 81.996 -2.848 -2.001 1.00 1.46 C ATOM 160 O GLN A 11 82.613 -3.457 -2.854 1.00 1.69 O ATOM 161 CB GLN A 11 82.199 -3.962 0.244 1.00 2.54 C ATOM 162 CG GLN A 11 82.540 -3.714 1.715 1.00 3.27 C ATOM 163 CD GLN A 11 83.945 -3.120 1.822 1.00 3.83 C ATOM 164 OE1 GLN A 11 84.848 -3.534 1.123 1.00 4.41 O ATOM 165 NE2 GLN A 11 84.171 -2.159 2.676 1.00 3.95 N ATOM 0 H GLN A 11 81.199 -1.875 0.861 1.00 1.87 H new ATOM 0 HA GLN A 11 83.611 -2.556 -0.658 1.00 2.00 H new ATOM 0 HB2 GLN A 11 81.141 -4.203 0.141 1.00 2.54 H new ATOM 0 HB3 GLN A 11 82.759 -4.819 -0.131 1.00 2.54 H new ATOM 0 HG2 GLN A 11 81.812 -3.034 2.158 1.00 3.27 H new ATOM 0 HG3 GLN A 11 82.485 -4.648 2.274 1.00 3.27 H new ATOM 0 HE21 GLN A 11 83.414 -1.810 3.264 1.00 3.95 H new ATOM 0 HE22 GLN A 11 85.105 -1.757 2.756 1.00 3.95 H new ATOM 174 N LEU A 12 80.849 -2.287 -2.269 1.00 1.14 N ATOM 175 CA LEU A 12 80.276 -2.386 -3.642 1.00 1.23 C ATOM 176 C LEU A 12 81.113 -1.563 -4.625 1.00 1.75 C ATOM 177 O LEU A 12 81.720 -0.576 -4.263 1.00 2.52 O ATOM 178 CB LEU A 12 78.865 -1.806 -3.527 1.00 1.10 C ATOM 179 CG LEU A 12 78.101 -2.532 -2.418 1.00 1.16 C ATOM 180 CD1 LEU A 12 76.658 -2.025 -2.377 1.00 1.74 C ATOM 181 CD2 LEU A 12 78.104 -4.036 -2.695 1.00 1.62 C ATOM 0 H LEU A 12 80.284 -1.765 -1.599 1.00 1.14 H new ATOM 0 HA LEU A 12 80.267 -3.412 -4.011 1.00 1.23 H new ATOM 0 HB2 LEU A 12 78.916 -0.739 -3.309 1.00 1.10 H new ATOM 0 HB3 LEU A 12 78.338 -1.913 -4.475 1.00 1.10 H new ATOM 0 HG LEU A 12 78.583 -2.338 -1.460 1.00 1.16 H new ATOM 0 HD11 LEU A 12 76.113 -2.542 -1.587 1.00 1.74 H new ATOM 0 HD12 LEU A 12 76.654 -0.953 -2.179 1.00 1.74 H new ATOM 0 HD13 LEU A 12 76.177 -2.218 -3.336 1.00 1.74 H new ATOM 0 HD21 LEU A 12 77.560 -4.553 -1.905 1.00 1.62 H new ATOM 0 HD22 LEU A 12 77.623 -4.230 -3.654 1.00 1.62 H new ATOM 0 HD23 LEU A 12 79.132 -4.398 -2.724 1.00 1.62 H new ATOM 193 N THR A 13 81.147 -1.963 -5.868 1.00 1.74 N ATOM 194 CA THR A 13 81.944 -1.201 -6.872 1.00 2.37 C ATOM 195 C THR A 13 81.301 0.165 -7.127 1.00 2.28 C ATOM 196 O THR A 13 80.093 0.296 -7.150 1.00 1.84 O ATOM 197 CB THR A 13 81.906 -2.056 -8.139 1.00 2.87 C ATOM 198 OG1 THR A 13 80.643 -2.699 -8.236 1.00 2.80 O ATOM 199 CG2 THR A 13 83.014 -3.108 -8.083 1.00 3.47 C ATOM 0 H THR A 13 80.659 -2.782 -6.231 1.00 1.74 H new ATOM 0 HA THR A 13 82.964 -1.015 -6.537 1.00 2.37 H new ATOM 0 HB THR A 13 82.059 -1.420 -9.011 1.00 2.87 H new ATOM 0 HG1 THR A 13 80.616 -3.246 -9.049 1.00 2.80 H new ATOM 0 HG21 THR A 13 82.985 -3.716 -8.987 1.00 3.47 H new ATOM 0 HG22 THR A 13 83.982 -2.613 -8.010 1.00 3.47 H new ATOM 0 HG23 THR A 13 82.866 -3.746 -7.212 1.00 3.47 H new ATOM 207 N GLU A 14 82.095 1.181 -7.319 1.00 2.79 N ATOM 208 CA GLU A 14 81.523 2.535 -7.572 1.00 2.85 C ATOM 209 C GLU A 14 80.379 2.441 -8.587 1.00 2.54 C ATOM 210 O GLU A 14 79.344 3.056 -8.429 1.00 2.21 O ATOM 211 CB GLU A 14 82.680 3.353 -8.147 1.00 3.57 C ATOM 212 CG GLU A 14 82.841 4.645 -7.344 1.00 3.91 C ATOM 213 CD GLU A 14 84.309 4.818 -6.947 1.00 4.24 C ATOM 214 OE1 GLU A 14 85.162 4.396 -7.710 1.00 4.66 O ATOM 215 OE2 GLU A 14 84.554 5.369 -5.886 1.00 4.48 O ATOM 0 H GLU A 14 83.114 1.134 -7.312 1.00 2.79 H new ATOM 0 HA GLU A 14 81.114 2.987 -6.668 1.00 2.85 H new ATOM 0 HB2 GLU A 14 83.602 2.773 -8.111 1.00 3.57 H new ATOM 0 HB3 GLU A 14 82.490 3.585 -9.195 1.00 3.57 H new ATOM 0 HG2 GLU A 14 82.510 5.498 -7.937 1.00 3.91 H new ATOM 0 HG3 GLU A 14 82.213 4.613 -6.453 1.00 3.91 H new ATOM 222 N GLU A 15 80.562 1.677 -9.627 1.00 2.73 N ATOM 223 CA GLU A 15 79.489 1.542 -10.654 1.00 2.59 C ATOM 224 C GLU A 15 78.244 0.895 -10.041 1.00 2.19 C ATOM 225 O GLU A 15 77.188 0.869 -10.640 1.00 2.08 O ATOM 226 CB GLU A 15 80.088 0.639 -11.732 1.00 3.01 C ATOM 227 CG GLU A 15 80.311 -0.761 -11.158 1.00 3.67 C ATOM 228 CD GLU A 15 79.143 -1.666 -11.552 1.00 4.32 C ATOM 229 OE1 GLU A 15 78.021 -1.187 -11.549 1.00 4.51 O ATOM 230 OE2 GLU A 15 79.391 -2.822 -11.852 1.00 4.98 O ATOM 0 H GLU A 15 81.409 1.139 -9.811 1.00 2.73 H new ATOM 0 HA GLU A 15 79.177 2.506 -11.055 1.00 2.59 H new ATOM 0 HB2 GLU A 15 79.420 0.589 -12.592 1.00 3.01 H new ATOM 0 HB3 GLU A 15 81.032 1.053 -12.085 1.00 3.01 H new ATOM 0 HG2 GLU A 15 81.247 -1.174 -11.533 1.00 3.67 H new ATOM 0 HG3 GLU A 15 80.396 -0.711 -10.072 1.00 3.67 H new ATOM 237 N GLN A 16 78.361 0.371 -8.851 1.00 2.04 N ATOM 238 CA GLN A 16 77.182 -0.273 -8.202 1.00 1.73 C ATOM 239 C GLN A 16 76.294 0.788 -7.548 1.00 1.35 C ATOM 240 O GLN A 16 75.198 1.055 -7.997 1.00 1.17 O ATOM 241 CB GLN A 16 77.773 -1.206 -7.144 1.00 1.74 C ATOM 242 CG GLN A 16 76.673 -2.120 -6.601 1.00 2.16 C ATOM 243 CD GLN A 16 76.346 -3.195 -7.640 1.00 2.30 C ATOM 244 OE1 GLN A 16 77.192 -3.575 -8.425 1.00 3.06 O ATOM 245 NE2 GLN A 16 75.145 -3.703 -7.679 1.00 2.19 N ATOM 0 H GLN A 16 79.220 0.361 -8.301 1.00 2.04 H new ATOM 0 HA GLN A 16 76.559 -0.811 -8.917 1.00 1.73 H new ATOM 0 HB2 GLN A 16 78.576 -1.803 -7.577 1.00 1.74 H new ATOM 0 HB3 GLN A 16 78.210 -0.624 -6.333 1.00 1.74 H new ATOM 0 HG2 GLN A 16 76.998 -2.585 -5.670 1.00 2.16 H new ATOM 0 HG3 GLN A 16 75.781 -1.537 -6.372 1.00 2.16 H new ATOM 0 HE21 GLN A 16 74.435 -3.384 -7.020 1.00 2.19 H new ATOM 0 HE22 GLN A 16 74.916 -4.419 -8.368 1.00 2.19 H new ATOM 254 N LYS A 17 76.759 1.396 -6.490 1.00 1.41 N ATOM 255 CA LYS A 17 75.937 2.439 -5.813 1.00 1.21 C ATOM 256 C LYS A 17 75.526 3.519 -6.815 1.00 1.08 C ATOM 257 O LYS A 17 74.493 4.145 -6.680 1.00 0.97 O ATOM 258 CB LYS A 17 76.847 3.026 -4.732 1.00 1.52 C ATOM 259 CG LYS A 17 78.200 3.400 -5.344 1.00 2.28 C ATOM 260 CD LYS A 17 79.327 2.845 -4.470 1.00 2.64 C ATOM 261 CE LYS A 17 79.584 3.797 -3.299 1.00 2.74 C ATOM 262 NZ LYS A 17 80.825 3.286 -2.655 1.00 2.91 N ATOM 0 H LYS A 17 77.669 1.216 -6.067 1.00 1.41 H new ATOM 0 HA LYS A 17 75.019 2.031 -5.391 1.00 1.21 H new ATOM 0 HB2 LYS A 17 76.381 3.907 -4.290 1.00 1.52 H new ATOM 0 HB3 LYS A 17 76.988 2.302 -3.929 1.00 1.52 H new ATOM 0 HG2 LYS A 17 78.278 2.998 -6.354 1.00 2.28 H new ATOM 0 HG3 LYS A 17 78.288 4.483 -5.424 1.00 2.28 H new ATOM 0 HD2 LYS A 17 79.058 1.857 -4.096 1.00 2.64 H new ATOM 0 HD3 LYS A 17 80.235 2.726 -5.061 1.00 2.64 H new ATOM 0 HE2 LYS A 17 79.712 4.823 -3.645 1.00 2.74 H new ATOM 0 HE3 LYS A 17 78.748 3.798 -2.600 1.00 2.74 H new ATOM 0 HZ1 LYS A 17 81.067 3.887 -1.842 1.00 2.91 H new ATOM 0 HZ2 LYS A 17 80.671 2.310 -2.330 1.00 2.91 H new ATOM 0 HZ3 LYS A 17 81.605 3.303 -3.342 1.00 2.91 H new ATOM 276 N ASN A 18 76.323 3.742 -7.824 1.00 1.19 N ATOM 277 CA ASN A 18 75.974 4.780 -8.836 1.00 1.13 C ATOM 278 C ASN A 18 74.685 4.392 -9.563 1.00 0.92 C ATOM 279 O ASN A 18 73.812 5.210 -9.779 1.00 0.77 O ATOM 280 CB ASN A 18 77.155 4.797 -9.809 1.00 1.38 C ATOM 281 CG ASN A 18 78.026 6.023 -9.536 1.00 1.81 C ATOM 282 OD1 ASN A 18 77.574 6.988 -8.951 1.00 1.98 O ATOM 283 ND2 ASN A 18 79.268 6.028 -9.936 1.00 2.51 N ATOM 0 H ASN A 18 77.201 3.250 -7.992 1.00 1.19 H new ATOM 0 HA ASN A 18 75.804 5.758 -8.386 1.00 1.13 H new ATOM 0 HB2 ASN A 18 77.745 3.887 -9.697 1.00 1.38 H new ATOM 0 HB3 ASN A 18 76.792 4.817 -10.837 1.00 1.38 H new ATOM 0 HD21 ASN A 18 79.858 6.841 -9.758 1.00 2.51 H new ATOM 0 HD22 ASN A 18 79.649 5.219 -10.427 1.00 2.51 H new ATOM 290 N GLU A 19 74.557 3.150 -9.941 1.00 1.02 N ATOM 291 CA GLU A 19 73.323 2.710 -10.652 1.00 0.98 C ATOM 292 C GLU A 19 72.088 3.034 -9.807 1.00 0.83 C ATOM 293 O GLU A 19 71.091 3.517 -10.308 1.00 0.82 O ATOM 294 CB GLU A 19 73.480 1.198 -10.816 1.00 1.25 C ATOM 295 CG GLU A 19 72.126 0.576 -11.161 1.00 1.54 C ATOM 296 CD GLU A 19 72.342 -0.794 -11.804 1.00 2.01 C ATOM 297 OE1 GLU A 19 73.481 -1.229 -11.855 1.00 2.60 O ATOM 298 OE2 GLU A 19 71.366 -1.385 -12.234 1.00 2.48 O ATOM 0 H GLU A 19 75.253 2.421 -9.788 1.00 1.02 H new ATOM 0 HA GLU A 19 73.194 3.212 -11.611 1.00 0.98 H new ATOM 0 HB2 GLU A 19 74.202 0.980 -11.603 1.00 1.25 H new ATOM 0 HB3 GLU A 19 73.869 0.761 -9.896 1.00 1.25 H new ATOM 0 HG2 GLU A 19 71.520 0.475 -10.260 1.00 1.54 H new ATOM 0 HG3 GLU A 19 71.578 1.227 -11.842 1.00 1.54 H new ATOM 305 N PHE A 20 72.148 2.775 -8.529 1.00 0.83 N ATOM 306 CA PHE A 20 70.977 3.073 -7.655 1.00 0.78 C ATOM 307 C PHE A 20 70.703 4.578 -7.641 1.00 0.69 C ATOM 308 O PHE A 20 69.570 5.012 -7.581 1.00 0.74 O ATOM 309 CB PHE A 20 71.384 2.586 -6.265 1.00 0.94 C ATOM 310 CG PHE A 20 71.449 1.077 -6.258 1.00 1.20 C ATOM 311 CD1 PHE A 20 70.445 0.330 -6.888 1.00 2.07 C ATOM 312 CD2 PHE A 20 72.512 0.424 -5.624 1.00 1.96 C ATOM 313 CE1 PHE A 20 70.504 -1.069 -6.883 1.00 2.93 C ATOM 314 CE2 PHE A 20 72.572 -0.975 -5.620 1.00 2.88 C ATOM 315 CZ PHE A 20 71.569 -1.721 -6.248 1.00 3.19 C ATOM 0 H PHE A 20 72.955 2.371 -8.053 1.00 0.83 H new ATOM 0 HA PHE A 20 70.065 2.587 -8.003 1.00 0.78 H new ATOM 0 HB2 PHE A 20 72.353 3.003 -5.991 1.00 0.94 H new ATOM 0 HB3 PHE A 20 70.666 2.933 -5.522 1.00 0.94 H new ATOM 0 HD1 PHE A 20 69.625 0.834 -7.378 1.00 2.07 H new ATOM 0 HD2 PHE A 20 73.286 0.999 -5.138 1.00 1.96 H new ATOM 0 HE1 PHE A 20 69.730 -1.645 -7.368 1.00 2.93 H new ATOM 0 HE2 PHE A 20 73.393 -1.478 -5.132 1.00 2.88 H new ATOM 0 HZ PHE A 20 71.616 -2.800 -6.243 1.00 3.19 H new ATOM 325 N LYS A 21 71.733 5.379 -7.698 1.00 0.73 N ATOM 326 CA LYS A 21 71.526 6.855 -7.692 1.00 0.83 C ATOM 327 C LYS A 21 70.405 7.225 -8.665 1.00 0.81 C ATOM 328 O LYS A 21 69.565 8.054 -8.376 1.00 0.97 O ATOM 329 CB LYS A 21 72.858 7.448 -8.153 1.00 1.00 C ATOM 330 CG LYS A 21 72.938 8.917 -7.730 1.00 1.37 C ATOM 331 CD LYS A 21 74.021 9.627 -8.545 1.00 1.81 C ATOM 332 CE LYS A 21 73.364 10.556 -9.569 1.00 2.52 C ATOM 333 NZ LYS A 21 74.240 11.761 -9.614 1.00 3.32 N ATOM 0 H LYS A 21 72.706 5.076 -7.748 1.00 0.73 H new ATOM 0 HA LYS A 21 71.237 7.231 -6.711 1.00 0.83 H new ATOM 0 HB2 LYS A 21 73.687 6.888 -7.719 1.00 1.00 H new ATOM 0 HB3 LYS A 21 72.949 7.365 -9.236 1.00 1.00 H new ATOM 0 HG2 LYS A 21 71.975 9.403 -7.884 1.00 1.37 H new ATOM 0 HG3 LYS A 21 73.164 8.988 -6.666 1.00 1.37 H new ATOM 0 HD2 LYS A 21 74.672 10.199 -7.884 1.00 1.81 H new ATOM 0 HD3 LYS A 21 74.648 8.894 -9.053 1.00 1.81 H new ATOM 0 HE2 LYS A 21 73.297 10.080 -10.547 1.00 2.52 H new ATOM 0 HE3 LYS A 21 72.349 10.817 -9.271 1.00 2.52 H new ATOM 0 HZ1 LYS A 21 73.854 12.445 -10.295 1.00 3.32 H new ATOM 0 HZ2 LYS A 21 74.280 12.197 -8.671 1.00 3.32 H new ATOM 0 HZ3 LYS A 21 75.198 11.483 -9.908 1.00 3.32 H new ATOM 347 N ALA A 22 70.382 6.609 -9.815 1.00 0.78 N ATOM 348 CA ALA A 22 69.312 6.917 -10.803 1.00 0.87 C ATOM 349 C ALA A 22 67.964 6.412 -10.284 1.00 0.81 C ATOM 350 O ALA A 22 66.982 7.127 -10.276 1.00 0.83 O ATOM 351 CB ALA A 22 69.715 6.167 -12.073 1.00 0.97 C ATOM 0 H ALA A 22 71.058 5.906 -10.112 1.00 0.78 H new ATOM 0 HA ALA A 22 69.206 7.987 -10.982 1.00 0.87 H new ATOM 0 HB1 ALA A 22 68.973 6.345 -12.851 1.00 0.97 H new ATOM 0 HB2 ALA A 22 70.688 6.522 -12.412 1.00 0.97 H new ATOM 0 HB3 ALA A 22 69.771 5.099 -11.862 1.00 0.97 H new ATOM 357 N ALA A 23 67.915 5.185 -9.841 1.00 0.80 N ATOM 358 CA ALA A 23 66.634 4.636 -9.314 1.00 0.81 C ATOM 359 C ALA A 23 66.192 5.436 -8.086 1.00 0.74 C ATOM 360 O ALA A 23 65.043 5.805 -7.952 1.00 0.77 O ATOM 361 CB ALA A 23 66.952 3.191 -8.927 1.00 0.89 C ATOM 0 H ALA A 23 68.705 4.540 -9.821 1.00 0.80 H new ATOM 0 HA ALA A 23 65.825 4.692 -10.043 1.00 0.81 H new ATOM 0 HB1 ALA A 23 66.056 2.715 -8.528 1.00 0.89 H new ATOM 0 HB2 ALA A 23 67.292 2.645 -9.807 1.00 0.89 H new ATOM 0 HB3 ALA A 23 67.736 3.181 -8.169 1.00 0.89 H new ATOM 367 N PHE A 24 67.100 5.713 -7.191 1.00 0.71 N ATOM 368 CA PHE A 24 66.736 6.494 -5.976 1.00 0.72 C ATOM 369 C PHE A 24 65.838 7.670 -6.361 1.00 0.71 C ATOM 370 O PHE A 24 64.827 7.925 -5.737 1.00 0.73 O ATOM 371 CB PHE A 24 68.069 6.992 -5.415 1.00 0.82 C ATOM 372 CG PHE A 24 67.820 8.104 -4.424 1.00 1.04 C ATOM 373 CD1 PHE A 24 67.529 9.395 -4.879 1.00 1.81 C ATOM 374 CD2 PHE A 24 67.881 7.842 -3.050 1.00 1.51 C ATOM 375 CE1 PHE A 24 67.299 10.425 -3.960 1.00 2.09 C ATOM 376 CE2 PHE A 24 67.651 8.873 -2.131 1.00 1.88 C ATOM 377 CZ PHE A 24 67.360 10.165 -2.586 1.00 1.85 C ATOM 0 H PHE A 24 68.079 5.432 -7.249 1.00 0.71 H new ATOM 0 HA PHE A 24 66.186 5.900 -5.246 1.00 0.72 H new ATOM 0 HB2 PHE A 24 68.600 6.172 -4.931 1.00 0.82 H new ATOM 0 HB3 PHE A 24 68.705 7.349 -6.225 1.00 0.82 H new ATOM 0 HD1 PHE A 24 67.482 9.596 -5.939 1.00 1.81 H new ATOM 0 HD2 PHE A 24 68.105 6.845 -2.699 1.00 1.51 H new ATOM 0 HE1 PHE A 24 67.074 11.421 -4.311 1.00 2.09 H new ATOM 0 HE2 PHE A 24 67.698 8.672 -1.071 1.00 1.88 H new ATOM 0 HZ PHE A 24 67.183 10.960 -1.877 1.00 1.85 H new ATOM 387 N ASP A 25 66.197 8.388 -7.390 1.00 0.81 N ATOM 388 CA ASP A 25 65.363 9.546 -7.818 1.00 0.97 C ATOM 389 C ASP A 25 64.017 9.055 -8.360 1.00 1.04 C ATOM 390 O ASP A 25 63.052 9.791 -8.413 1.00 1.23 O ATOM 391 CB ASP A 25 66.170 10.229 -8.922 1.00 1.18 C ATOM 392 CG ASP A 25 66.855 11.474 -8.356 1.00 1.57 C ATOM 393 OD1 ASP A 25 67.280 11.425 -7.214 1.00 1.98 O ATOM 394 OD2 ASP A 25 66.944 12.456 -9.075 1.00 2.18 O ATOM 0 H ASP A 25 67.032 8.223 -7.953 1.00 0.81 H new ATOM 0 HA ASP A 25 65.145 10.226 -6.994 1.00 0.97 H new ATOM 0 HB2 ASP A 25 66.915 9.541 -9.322 1.00 1.18 H new ATOM 0 HB3 ASP A 25 65.515 10.505 -9.748 1.00 1.18 H new ATOM 399 N ILE A 26 63.945 7.813 -8.762 1.00 0.99 N ATOM 400 CA ILE A 26 62.663 7.276 -9.297 1.00 1.18 C ATOM 401 C ILE A 26 61.637 7.128 -8.169 1.00 1.09 C ATOM 402 O ILE A 26 60.462 7.375 -8.352 1.00 1.23 O ATOM 403 CB ILE A 26 63.023 5.911 -9.883 1.00 1.38 C ATOM 404 CG1 ILE A 26 64.125 6.082 -10.932 1.00 1.55 C ATOM 405 CG2 ILE A 26 61.788 5.298 -10.541 1.00 1.60 C ATOM 406 CD1 ILE A 26 63.571 6.847 -12.135 1.00 1.61 C ATOM 0 H ILE A 26 64.719 7.149 -8.742 1.00 0.99 H new ATOM 0 HA ILE A 26 62.217 7.934 -10.042 1.00 1.18 H new ATOM 0 HB ILE A 26 63.375 5.255 -9.087 1.00 1.38 H new ATOM 0 HG12 ILE A 26 64.970 6.621 -10.503 1.00 1.55 H new ATOM 0 HG13 ILE A 26 64.496 5.107 -11.247 1.00 1.55 H new ATOM 0 HG21 ILE A 26 62.044 4.324 -10.959 1.00 1.60 H new ATOM 0 HG22 ILE A 26 61.001 5.178 -9.797 1.00 1.60 H new ATOM 0 HG23 ILE A 26 61.437 5.954 -11.337 1.00 1.60 H new ATOM 0 HD11 ILE A 26 64.356 6.969 -12.882 1.00 1.61 H new ATOM 0 HD12 ILE A 26 62.740 6.290 -12.569 1.00 1.61 H new ATOM 0 HD13 ILE A 26 63.222 7.828 -11.813 1.00 1.61 H new ATOM 418 N PHE A 27 62.071 6.731 -7.002 1.00 0.94 N ATOM 419 CA PHE A 27 61.115 6.576 -5.871 1.00 0.95 C ATOM 420 C PHE A 27 60.719 7.956 -5.339 1.00 0.79 C ATOM 421 O PHE A 27 59.576 8.202 -5.006 1.00 0.87 O ATOM 422 CB PHE A 27 61.882 5.790 -4.804 1.00 1.05 C ATOM 423 CG PHE A 27 62.659 4.669 -5.458 1.00 1.28 C ATOM 424 CD1 PHE A 27 62.002 3.754 -6.290 1.00 1.97 C ATOM 425 CD2 PHE A 27 64.037 4.549 -5.236 1.00 1.67 C ATOM 426 CE1 PHE A 27 62.723 2.720 -6.900 1.00 2.24 C ATOM 427 CE2 PHE A 27 64.756 3.513 -5.845 1.00 1.91 C ATOM 428 CZ PHE A 27 64.099 2.599 -6.677 1.00 1.91 C ATOM 0 H PHE A 27 63.043 6.509 -6.785 1.00 0.94 H new ATOM 0 HA PHE A 27 60.198 6.066 -6.166 1.00 0.95 H new ATOM 0 HB2 PHE A 27 62.562 6.453 -4.269 1.00 1.05 H new ATOM 0 HB3 PHE A 27 61.188 5.384 -4.068 1.00 1.05 H new ATOM 0 HD1 PHE A 27 60.940 3.846 -6.461 1.00 1.97 H new ATOM 0 HD2 PHE A 27 64.545 5.255 -4.596 1.00 1.67 H new ATOM 0 HE1 PHE A 27 62.217 2.015 -7.543 1.00 2.24 H new ATOM 0 HE2 PHE A 27 65.818 3.419 -5.673 1.00 1.91 H new ATOM 0 HZ PHE A 27 64.654 1.801 -7.147 1.00 1.91 H new ATOM 438 N VAL A 28 61.659 8.857 -5.259 1.00 0.76 N ATOM 439 CA VAL A 28 61.354 10.221 -4.752 1.00 0.78 C ATOM 440 C VAL A 28 61.018 11.157 -5.917 1.00 0.97 C ATOM 441 O VAL A 28 61.344 12.327 -5.897 1.00 1.39 O ATOM 442 CB VAL A 28 62.641 10.662 -4.064 1.00 0.77 C ATOM 443 CG1 VAL A 28 63.060 9.606 -3.042 1.00 1.33 C ATOM 444 CG2 VAL A 28 63.747 10.826 -5.109 1.00 1.34 C ATOM 0 H VAL A 28 62.632 8.704 -5.525 1.00 0.76 H new ATOM 0 HA VAL A 28 60.496 10.239 -4.080 1.00 0.78 H new ATOM 0 HB VAL A 28 62.475 11.613 -3.557 1.00 0.77 H new ATOM 0 HG11 VAL A 28 63.980 9.921 -2.550 1.00 1.33 H new ATOM 0 HG12 VAL A 28 62.273 9.487 -2.298 1.00 1.33 H new ATOM 0 HG13 VAL A 28 63.226 8.655 -3.549 1.00 1.33 H new ATOM 0 HG21 VAL A 28 64.668 11.141 -4.618 1.00 1.34 H new ATOM 0 HG22 VAL A 28 63.913 9.875 -5.615 1.00 1.34 H new ATOM 0 HG23 VAL A 28 63.449 11.579 -5.839 1.00 1.34 H new ATOM 454 N LEU A 29 60.372 10.653 -6.932 1.00 1.11 N ATOM 455 CA LEU A 29 60.021 11.518 -8.095 1.00 1.39 C ATOM 456 C LEU A 29 59.365 12.815 -7.612 1.00 1.56 C ATOM 457 O LEU A 29 59.901 13.892 -7.781 1.00 1.98 O ATOM 458 CB LEU A 29 59.037 10.693 -8.924 1.00 1.45 C ATOM 459 CG LEU A 29 59.809 9.854 -9.944 1.00 1.71 C ATOM 460 CD1 LEU A 29 58.827 9.019 -10.768 1.00 2.28 C ATOM 461 CD2 LEU A 29 60.594 10.782 -10.873 1.00 2.41 C ATOM 0 H LEU A 29 60.072 9.681 -7.007 1.00 1.11 H new ATOM 0 HA LEU A 29 60.899 11.804 -8.675 1.00 1.39 H new ATOM 0 HB2 LEU A 29 58.450 10.045 -8.273 1.00 1.45 H new ATOM 0 HB3 LEU A 29 58.334 11.351 -9.435 1.00 1.45 H new ATOM 0 HG LEU A 29 60.499 9.191 -9.422 1.00 1.71 H new ATOM 0 HD11 LEU A 29 59.378 8.422 -11.494 1.00 2.28 H new ATOM 0 HD12 LEU A 29 58.266 8.359 -10.106 1.00 2.28 H new ATOM 0 HD13 LEU A 29 58.137 9.681 -11.291 1.00 2.28 H new ATOM 0 HD21 LEU A 29 61.145 10.187 -11.601 1.00 2.41 H new ATOM 0 HD22 LEU A 29 59.903 11.444 -11.394 1.00 2.41 H new ATOM 0 HD23 LEU A 29 61.294 11.377 -10.286 1.00 2.41 H new ATOM 473 N GLY A 30 58.212 12.721 -7.010 1.00 1.92 N ATOM 474 CA GLY A 30 57.528 13.950 -6.516 1.00 2.16 C ATOM 475 C GLY A 30 57.508 13.943 -4.986 1.00 1.95 C ATOM 476 O GLY A 30 56.569 14.401 -4.366 1.00 2.01 O ATOM 0 H GLY A 30 57.714 11.848 -6.839 1.00 1.92 H new ATOM 0 HA2 GLY A 30 58.045 14.838 -6.879 1.00 2.16 H new ATOM 0 HA3 GLY A 30 56.510 13.993 -6.903 1.00 2.16 H new ATOM 480 N ALA A 31 58.538 13.426 -4.373 1.00 1.94 N ATOM 481 CA ALA A 31 58.580 13.387 -2.882 1.00 1.87 C ATOM 482 C ALA A 31 58.632 14.808 -2.312 1.00 2.03 C ATOM 483 O ALA A 31 58.685 15.778 -3.040 1.00 2.28 O ATOM 484 CB ALA A 31 59.861 12.626 -2.542 1.00 1.50 C ATOM 0 H ALA A 31 59.353 13.029 -4.840 1.00 1.94 H new ATOM 0 HA ALA A 31 57.696 12.910 -2.458 1.00 1.87 H new ATOM 0 HB1 ALA A 31 59.965 12.554 -1.459 1.00 1.50 H new ATOM 0 HB2 ALA A 31 59.813 11.624 -2.969 1.00 1.50 H new ATOM 0 HB3 ALA A 31 60.719 13.156 -2.955 1.00 1.50 H new ATOM 490 N GLU A 32 58.615 14.935 -1.013 1.00 2.22 N ATOM 491 CA GLU A 32 58.661 16.291 -0.394 1.00 2.52 C ATOM 492 C GLU A 32 60.030 16.537 0.250 1.00 2.19 C ATOM 493 O GLU A 32 60.368 17.649 0.604 1.00 2.44 O ATOM 494 CB GLU A 32 57.563 16.277 0.670 1.00 3.02 C ATOM 495 CG GLU A 32 57.945 15.303 1.787 1.00 3.65 C ATOM 496 CD GLU A 32 58.054 16.062 3.111 1.00 4.03 C ATOM 497 OE1 GLU A 32 58.922 16.913 3.213 1.00 4.40 O ATOM 498 OE2 GLU A 32 57.269 15.778 4.000 1.00 4.34 O ATOM 0 H GLU A 32 58.571 14.158 -0.353 1.00 2.22 H new ATOM 0 HA GLU A 32 58.510 17.084 -1.127 1.00 2.52 H new ATOM 0 HB2 GLU A 32 57.425 17.278 1.078 1.00 3.02 H new ATOM 0 HB3 GLU A 32 56.614 15.981 0.224 1.00 3.02 H new ATOM 0 HG2 GLU A 32 57.197 14.515 1.868 1.00 3.65 H new ATOM 0 HG3 GLU A 32 58.894 14.819 1.554 1.00 3.65 H new ATOM 505 N ASP A 33 60.818 15.508 0.404 1.00 1.88 N ATOM 506 CA ASP A 33 62.164 15.688 1.024 1.00 1.82 C ATOM 507 C ASP A 33 63.198 14.816 0.306 1.00 1.49 C ATOM 508 O ASP A 33 64.211 14.449 0.867 1.00 1.70 O ATOM 509 CB ASP A 33 61.993 15.236 2.475 1.00 2.02 C ATOM 510 CG ASP A 33 61.500 13.788 2.503 1.00 2.43 C ATOM 511 OD1 ASP A 33 61.332 13.219 1.437 1.00 2.79 O ATOM 512 OD2 ASP A 33 61.300 13.271 3.590 1.00 2.98 O ATOM 0 H ASP A 33 60.590 14.553 0.129 1.00 1.88 H new ATOM 0 HA ASP A 33 62.517 16.717 0.957 1.00 1.82 H new ATOM 0 HB2 ASP A 33 62.941 15.319 3.007 1.00 2.02 H new ATOM 0 HB3 ASP A 33 61.282 15.884 2.988 1.00 2.02 H new ATOM 517 N GLY A 34 62.950 14.485 -0.931 1.00 1.25 N ATOM 518 CA GLY A 34 63.918 13.639 -1.686 1.00 1.06 C ATOM 519 C GLY A 34 64.294 12.413 -0.851 1.00 0.97 C ATOM 520 O GLY A 34 65.451 12.071 -0.719 1.00 1.19 O ATOM 0 H GLY A 34 62.119 14.764 -1.452 1.00 1.25 H new ATOM 0 HA2 GLY A 34 63.479 13.325 -2.633 1.00 1.06 H new ATOM 0 HA3 GLY A 34 64.811 14.216 -1.924 1.00 1.06 H new ATOM 524 N CYS A 35 63.323 11.746 -0.286 1.00 0.83 N ATOM 525 CA CYS A 35 63.625 10.540 0.539 1.00 0.79 C ATOM 526 C CYS A 35 62.755 9.361 0.093 1.00 0.72 C ATOM 527 O CYS A 35 61.654 9.537 -0.389 1.00 0.75 O ATOM 528 CB CYS A 35 63.283 10.948 1.972 1.00 0.83 C ATOM 529 SG CYS A 35 64.494 12.158 2.562 1.00 1.87 S ATOM 0 H CYS A 35 62.334 11.984 -0.360 1.00 0.83 H new ATOM 0 HA CYS A 35 64.663 10.221 0.442 1.00 0.79 H new ATOM 0 HB2 CYS A 35 62.280 11.373 2.011 1.00 0.83 H new ATOM 0 HB3 CYS A 35 63.283 10.072 2.621 1.00 0.83 H new ATOM 0 HG CYS A 35 64.410 13.240 1.847 1.00 1.87 H new ATOM 535 N ILE A 36 63.241 8.158 0.250 1.00 0.68 N ATOM 536 CA ILE A 36 62.440 6.967 -0.169 1.00 0.69 C ATOM 537 C ILE A 36 61.866 6.263 1.066 1.00 0.78 C ATOM 538 O ILE A 36 62.474 5.366 1.618 1.00 0.91 O ATOM 539 CB ILE A 36 63.414 6.033 -0.909 1.00 0.66 C ATOM 540 CG1 ILE A 36 64.580 6.831 -1.508 1.00 0.65 C ATOM 541 CG2 ILE A 36 62.672 5.318 -2.040 1.00 0.65 C ATOM 542 CD1 ILE A 36 65.460 5.898 -2.343 1.00 0.76 C ATOM 0 H ILE A 36 64.156 7.947 0.649 1.00 0.68 H new ATOM 0 HA ILE A 36 61.603 7.251 -0.807 1.00 0.69 H new ATOM 0 HB ILE A 36 63.807 5.308 -0.196 1.00 0.66 H new ATOM 0 HG12 ILE A 36 64.199 7.642 -2.129 1.00 0.65 H new ATOM 0 HG13 ILE A 36 65.168 7.288 -0.713 1.00 0.65 H new ATOM 0 HG21 ILE A 36 63.360 4.656 -2.565 1.00 0.65 H new ATOM 0 HG22 ILE A 36 61.852 4.733 -1.624 1.00 0.65 H new ATOM 0 HG23 ILE A 36 62.274 6.055 -2.737 1.00 0.65 H new ATOM 0 HD11 ILE A 36 66.289 6.464 -2.769 1.00 0.76 H new ATOM 0 HD12 ILE A 36 65.852 5.103 -1.709 1.00 0.76 H new ATOM 0 HD13 ILE A 36 64.867 5.462 -3.147 1.00 0.76 H new ATOM 554 N SER A 37 60.705 6.663 1.508 1.00 0.79 N ATOM 555 CA SER A 37 60.097 6.016 2.710 1.00 0.91 C ATOM 556 C SER A 37 59.782 4.544 2.423 1.00 0.85 C ATOM 557 O SER A 37 59.995 4.054 1.333 1.00 0.92 O ATOM 558 CB SER A 37 58.814 6.805 2.975 1.00 1.09 C ATOM 559 OG SER A 37 57.698 5.921 2.952 1.00 1.94 O ATOM 0 H SER A 37 60.150 7.410 1.090 1.00 0.79 H new ATOM 0 HA SER A 37 60.767 6.028 3.570 1.00 0.91 H new ATOM 0 HB2 SER A 37 58.875 7.305 3.942 1.00 1.09 H new ATOM 0 HB3 SER A 37 58.691 7.583 2.221 1.00 1.09 H new ATOM 0 HG SER A 37 56.876 6.427 3.123 1.00 1.94 H new ATOM 565 N THR A 38 59.273 3.837 3.398 1.00 0.88 N ATOM 566 CA THR A 38 58.941 2.398 3.182 1.00 1.02 C ATOM 567 C THR A 38 57.733 2.271 2.252 1.00 1.13 C ATOM 568 O THR A 38 57.686 1.413 1.394 1.00 1.48 O ATOM 569 CB THR A 38 58.609 1.852 4.572 1.00 1.12 C ATOM 570 OG1 THR A 38 57.316 2.301 4.959 1.00 1.47 O ATOM 571 CG2 THR A 38 59.647 2.345 5.580 1.00 1.25 C ATOM 0 H THR A 38 59.073 4.193 4.333 1.00 0.88 H new ATOM 0 HA THR A 38 59.760 1.850 2.717 1.00 1.02 H new ATOM 0 HB THR A 38 58.623 0.762 4.547 1.00 1.12 H new ATOM 0 HG1 THR A 38 57.101 1.951 5.849 1.00 1.47 H new ATOM 0 HG21 THR A 38 59.408 1.954 6.569 1.00 1.25 H new ATOM 0 HG22 THR A 38 60.637 1.998 5.282 1.00 1.25 H new ATOM 0 HG23 THR A 38 59.638 3.435 5.608 1.00 1.25 H new ATOM 579 N LYS A 39 56.756 3.120 2.415 1.00 1.09 N ATOM 580 CA LYS A 39 55.553 3.051 1.540 1.00 1.33 C ATOM 581 C LYS A 39 55.974 3.067 0.069 1.00 1.20 C ATOM 582 O LYS A 39 55.287 2.551 -0.792 1.00 1.45 O ATOM 583 CB LYS A 39 54.744 4.303 1.881 1.00 1.57 C ATOM 584 CG LYS A 39 53.306 3.906 2.220 1.00 2.27 C ATOM 585 CD LYS A 39 53.243 3.404 3.663 1.00 2.86 C ATOM 586 CE LYS A 39 52.290 2.211 3.750 1.00 3.52 C ATOM 587 NZ LYS A 39 50.933 2.783 3.530 1.00 4.37 N ATOM 0 H LYS A 39 56.739 3.859 3.117 1.00 1.09 H new ATOM 0 HA LYS A 39 54.976 2.139 1.697 1.00 1.33 H new ATOM 0 HB2 LYS A 39 55.197 4.823 2.725 1.00 1.57 H new ATOM 0 HB3 LYS A 39 54.752 4.995 1.039 1.00 1.57 H new ATOM 0 HG2 LYS A 39 52.642 4.760 2.092 1.00 2.27 H new ATOM 0 HG3 LYS A 39 52.961 3.129 1.538 1.00 2.27 H new ATOM 0 HD2 LYS A 39 54.238 3.113 4.001 1.00 2.86 H new ATOM 0 HD3 LYS A 39 52.903 4.203 4.322 1.00 2.86 H new ATOM 0 HE2 LYS A 39 52.528 1.460 2.997 1.00 3.52 H new ATOM 0 HE3 LYS A 39 52.359 1.721 4.721 1.00 3.52 H new ATOM 0 HZ1 LYS A 39 50.213 2.098 3.838 1.00 4.37 H new ATOM 0 HZ2 LYS A 39 50.833 3.660 4.079 1.00 4.37 H new ATOM 0 HZ3 LYS A 39 50.803 2.991 2.519 1.00 4.37 H new ATOM 601 N GLU A 40 57.101 3.656 -0.226 1.00 0.96 N ATOM 602 CA GLU A 40 57.569 3.705 -1.640 1.00 0.95 C ATOM 603 C GLU A 40 58.750 2.751 -1.839 1.00 0.84 C ATOM 604 O GLU A 40 59.662 3.026 -2.593 1.00 0.95 O ATOM 605 CB GLU A 40 58.008 5.154 -1.861 1.00 1.08 C ATOM 606 CG GLU A 40 56.775 6.054 -1.960 1.00 1.33 C ATOM 607 CD GLU A 40 57.080 7.410 -1.320 1.00 1.85 C ATOM 608 OE1 GLU A 40 57.857 7.437 -0.381 1.00 1.99 O ATOM 609 OE2 GLU A 40 56.529 8.397 -1.780 1.00 2.70 O ATOM 0 H GLU A 40 57.718 4.105 0.451 1.00 0.96 H new ATOM 0 HA GLU A 40 56.793 3.402 -2.343 1.00 0.95 H new ATOM 0 HB2 GLU A 40 58.645 5.481 -1.039 1.00 1.08 H new ATOM 0 HB3 GLU A 40 58.601 5.230 -2.773 1.00 1.08 H new ATOM 0 HG2 GLU A 40 56.492 6.188 -3.004 1.00 1.33 H new ATOM 0 HG3 GLU A 40 55.928 5.585 -1.458 1.00 1.33 H new ATOM 616 N LEU A 41 58.739 1.631 -1.168 1.00 0.81 N ATOM 617 CA LEU A 41 59.863 0.663 -1.322 1.00 0.75 C ATOM 618 C LEU A 41 59.327 -0.718 -1.704 1.00 0.77 C ATOM 619 O LEU A 41 59.824 -1.357 -2.609 1.00 0.77 O ATOM 620 CB LEU A 41 60.539 0.619 0.047 1.00 0.82 C ATOM 621 CG LEU A 41 61.947 1.204 -0.063 1.00 0.89 C ATOM 622 CD1 LEU A 41 62.674 1.040 1.272 1.00 1.10 C ATOM 623 CD2 LEU A 41 62.721 0.467 -1.159 1.00 1.20 C ATOM 0 H LEU A 41 58.003 1.345 -0.522 1.00 0.81 H new ATOM 0 HA LEU A 41 60.557 0.959 -2.109 1.00 0.75 H new ATOM 0 HB2 LEU A 41 59.954 1.185 0.772 1.00 0.82 H new ATOM 0 HB3 LEU A 41 60.587 -0.408 0.408 1.00 0.82 H new ATOM 0 HG LEU A 41 61.882 2.263 -0.313 1.00 0.89 H new ATOM 0 HD11 LEU A 41 63.678 1.457 1.193 1.00 1.10 H new ATOM 0 HD12 LEU A 41 62.123 1.564 2.053 1.00 1.10 H new ATOM 0 HD13 LEU A 41 62.740 -0.019 1.523 1.00 1.10 H new ATOM 0 HD21 LEU A 41 63.725 0.884 -1.238 1.00 1.20 H new ATOM 0 HD22 LEU A 41 62.786 -0.592 -0.909 1.00 1.20 H new ATOM 0 HD23 LEU A 41 62.204 0.584 -2.111 1.00 1.20 H new ATOM 635 N GLY A 42 58.314 -1.185 -1.025 1.00 0.88 N ATOM 636 CA GLY A 42 57.751 -2.524 -1.360 1.00 1.02 C ATOM 637 C GLY A 42 57.622 -2.655 -2.876 1.00 0.99 C ATOM 638 O GLY A 42 58.227 -3.510 -3.490 1.00 1.11 O ATOM 0 H GLY A 42 57.854 -0.699 -0.256 1.00 0.88 H new ATOM 0 HA2 GLY A 42 58.397 -3.310 -0.970 1.00 1.02 H new ATOM 0 HA3 GLY A 42 56.776 -2.649 -0.889 1.00 1.02 H new ATOM 642 N LYS A 43 56.842 -1.807 -3.490 1.00 0.91 N ATOM 643 CA LYS A 43 56.683 -1.881 -4.969 1.00 1.00 C ATOM 644 C LYS A 43 58.029 -1.629 -5.651 1.00 0.84 C ATOM 645 O LYS A 43 58.281 -2.100 -6.743 1.00 0.89 O ATOM 646 CB LYS A 43 55.685 -0.776 -5.317 1.00 1.12 C ATOM 647 CG LYS A 43 54.354 -1.404 -5.734 1.00 1.32 C ATOM 648 CD LYS A 43 53.626 -0.471 -6.703 1.00 1.85 C ATOM 649 CE LYS A 43 52.851 0.583 -5.911 1.00 2.24 C ATOM 650 NZ LYS A 43 53.823 1.691 -5.695 1.00 2.80 N ATOM 0 H LYS A 43 56.309 -1.068 -3.032 1.00 0.91 H new ATOM 0 HA LYS A 43 56.335 -2.859 -5.302 1.00 1.00 H new ATOM 0 HB2 LYS A 43 55.537 -0.121 -4.458 1.00 1.12 H new ATOM 0 HB3 LYS A 43 56.077 -0.158 -6.125 1.00 1.12 H new ATOM 0 HG2 LYS A 43 54.529 -2.371 -6.207 1.00 1.32 H new ATOM 0 HG3 LYS A 43 53.735 -1.586 -4.855 1.00 1.32 H new ATOM 0 HD2 LYS A 43 54.343 0.012 -7.367 1.00 1.85 H new ATOM 0 HD3 LYS A 43 52.944 -1.043 -7.332 1.00 1.85 H new ATOM 0 HE2 LYS A 43 51.976 0.927 -6.462 1.00 2.24 H new ATOM 0 HE3 LYS A 43 52.493 0.181 -4.963 1.00 2.24 H new ATOM 0 HZ1 LYS A 43 53.339 2.604 -5.810 1.00 2.80 H new ATOM 0 HZ2 LYS A 43 54.216 1.626 -4.734 1.00 2.80 H new ATOM 0 HZ3 LYS A 43 54.593 1.617 -6.390 1.00 2.80 H new ATOM 664 N VAL A 44 58.900 -0.895 -5.012 1.00 0.75 N ATOM 665 CA VAL A 44 60.233 -0.620 -5.621 1.00 0.68 C ATOM 666 C VAL A 44 61.082 -1.891 -5.612 1.00 0.68 C ATOM 667 O VAL A 44 61.667 -2.267 -6.609 1.00 0.76 O ATOM 668 CB VAL A 44 60.865 0.451 -4.732 1.00 0.72 C ATOM 669 CG1 VAL A 44 62.342 0.609 -5.097 1.00 1.10 C ATOM 670 CG2 VAL A 44 60.142 1.782 -4.948 1.00 1.70 C ATOM 0 H VAL A 44 58.746 -0.474 -4.096 1.00 0.75 H new ATOM 0 HA VAL A 44 60.155 -0.292 -6.657 1.00 0.68 H new ATOM 0 HB VAL A 44 60.778 0.155 -3.687 1.00 0.72 H new ATOM 0 HG11 VAL A 44 62.794 1.373 -4.464 1.00 1.10 H new ATOM 0 HG12 VAL A 44 62.858 -0.339 -4.946 1.00 1.10 H new ATOM 0 HG13 VAL A 44 62.429 0.907 -6.142 1.00 1.10 H new ATOM 0 HG21 VAL A 44 60.591 2.547 -4.315 1.00 1.70 H new ATOM 0 HG22 VAL A 44 60.230 2.078 -5.993 1.00 1.70 H new ATOM 0 HG23 VAL A 44 59.089 1.670 -4.690 1.00 1.70 H new ATOM 680 N MET A 45 61.152 -2.559 -4.493 1.00 0.79 N ATOM 681 CA MET A 45 61.962 -3.808 -4.421 1.00 0.99 C ATOM 682 C MET A 45 61.655 -4.705 -5.623 1.00 1.03 C ATOM 683 O MET A 45 62.516 -5.399 -6.128 1.00 1.16 O ATOM 684 CB MET A 45 61.529 -4.485 -3.119 1.00 1.26 C ATOM 685 CG MET A 45 62.287 -3.864 -1.945 1.00 1.54 C ATOM 686 SD MET A 45 63.779 -4.832 -1.611 1.00 2.11 S ATOM 687 CE MET A 45 64.935 -3.443 -1.510 1.00 1.74 C ATOM 0 H MET A 45 60.684 -2.294 -3.626 1.00 0.79 H new ATOM 0 HA MET A 45 63.034 -3.609 -4.439 1.00 0.99 H new ATOM 0 HB2 MET A 45 60.455 -4.367 -2.975 1.00 1.26 H new ATOM 0 HB3 MET A 45 61.729 -5.555 -3.169 1.00 1.26 H new ATOM 0 HG2 MET A 45 62.554 -2.833 -2.175 1.00 1.54 H new ATOM 0 HG3 MET A 45 61.651 -3.839 -1.060 1.00 1.54 H new ATOM 0 HE1 MET A 45 65.938 -3.818 -1.306 1.00 1.74 H new ATOM 0 HE2 MET A 45 64.936 -2.901 -2.456 1.00 1.74 H new ATOM 0 HE3 MET A 45 64.628 -2.772 -0.708 1.00 1.74 H new ATOM 697 N ARG A 46 60.435 -4.693 -6.089 1.00 1.05 N ATOM 698 CA ARG A 46 60.074 -5.542 -7.261 1.00 1.22 C ATOM 699 C ARG A 46 60.771 -5.022 -8.520 1.00 1.26 C ATOM 700 O ARG A 46 61.040 -5.762 -9.445 1.00 1.51 O ATOM 701 CB ARG A 46 58.557 -5.410 -7.397 1.00 1.28 C ATOM 702 CG ARG A 46 57.897 -5.653 -6.038 1.00 1.46 C ATOM 703 CD ARG A 46 56.547 -6.345 -6.243 1.00 1.98 C ATOM 704 NE ARG A 46 56.662 -7.635 -5.507 1.00 2.34 N ATOM 705 CZ ARG A 46 56.493 -7.669 -4.213 1.00 2.82 C ATOM 706 NH1 ARG A 46 56.393 -6.556 -3.537 1.00 3.26 N ATOM 707 NH2 ARG A 46 56.425 -8.816 -3.594 1.00 3.34 N ATOM 0 H ARG A 46 59.673 -4.132 -5.709 1.00 1.05 H new ATOM 0 HA ARG A 46 60.381 -6.580 -7.130 1.00 1.22 H new ATOM 0 HB2 ARG A 46 58.300 -4.417 -7.765 1.00 1.28 H new ATOM 0 HB3 ARG A 46 58.183 -6.127 -8.128 1.00 1.28 H new ATOM 0 HG2 ARG A 46 58.543 -6.270 -5.413 1.00 1.46 H new ATOM 0 HG3 ARG A 46 57.757 -4.707 -5.515 1.00 1.46 H new ATOM 0 HD2 ARG A 46 55.729 -5.739 -5.853 1.00 1.98 H new ATOM 0 HD3 ARG A 46 56.344 -6.511 -7.301 1.00 1.98 H new ATOM 0 HE ARG A 46 56.873 -8.494 -6.015 1.00 2.34 H new ATOM 0 HH11 ARG A 46 56.447 -5.659 -4.020 1.00 3.26 H new ATOM 0 HH12 ARG A 46 56.261 -6.583 -2.526 1.00 3.26 H new ATOM 0 HH21 ARG A 46 56.504 -9.686 -4.121 1.00 3.34 H new ATOM 0 HH22 ARG A 46 56.293 -8.843 -2.583 1.00 3.34 H new ATOM 721 N MET A 47 61.065 -3.750 -8.562 1.00 1.11 N ATOM 722 CA MET A 47 61.743 -3.181 -9.762 1.00 1.26 C ATOM 723 C MET A 47 63.233 -3.535 -9.745 1.00 1.19 C ATOM 724 O MET A 47 63.768 -4.051 -10.707 1.00 1.31 O ATOM 725 CB MET A 47 61.549 -1.669 -9.646 1.00 1.28 C ATOM 726 CG MET A 47 60.344 -1.242 -10.486 1.00 1.46 C ATOM 727 SD MET A 47 60.921 -0.454 -12.011 1.00 1.99 S ATOM 728 CE MET A 47 61.424 1.120 -11.273 1.00 2.19 C ATOM 0 H MET A 47 60.865 -3.081 -7.818 1.00 1.11 H new ATOM 0 HA MET A 47 61.334 -3.574 -10.693 1.00 1.26 H new ATOM 0 HB2 MET A 47 61.396 -1.390 -8.603 1.00 1.28 H new ATOM 0 HB3 MET A 47 62.445 -1.150 -9.986 1.00 1.28 H new ATOM 0 HG2 MET A 47 59.727 -2.109 -10.723 1.00 1.46 H new ATOM 0 HG3 MET A 47 59.719 -0.551 -9.920 1.00 1.46 H new ATOM 0 HE1 MET A 47 60.869 1.934 -11.739 1.00 2.19 H new ATOM 0 HE2 MET A 47 61.215 1.104 -10.203 1.00 2.19 H new ATOM 0 HE3 MET A 47 62.492 1.271 -11.431 1.00 2.19 H new ATOM 738 N LEU A 48 63.907 -3.261 -8.662 1.00 1.09 N ATOM 739 CA LEU A 48 65.363 -3.582 -8.589 1.00 1.18 C ATOM 740 C LEU A 48 65.579 -5.091 -8.734 1.00 1.51 C ATOM 741 O LEU A 48 66.632 -5.539 -9.142 1.00 1.89 O ATOM 742 CB LEU A 48 65.810 -3.103 -7.208 1.00 1.18 C ATOM 743 CG LEU A 48 65.504 -1.611 -7.061 1.00 1.35 C ATOM 744 CD1 LEU A 48 66.199 -1.068 -5.811 1.00 2.05 C ATOM 745 CD2 LEU A 48 66.015 -0.863 -8.294 1.00 1.70 C ATOM 0 H LEU A 48 63.515 -2.830 -7.825 1.00 1.09 H new ATOM 0 HA LEU A 48 65.931 -3.103 -9.386 1.00 1.18 H new ATOM 0 HB2 LEU A 48 65.296 -3.669 -6.431 1.00 1.18 H new ATOM 0 HB3 LEU A 48 66.878 -3.281 -7.078 1.00 1.18 H new ATOM 0 HG LEU A 48 64.427 -1.468 -6.969 1.00 1.35 H new ATOM 0 HD11 LEU A 48 65.981 -0.005 -5.706 1.00 2.05 H new ATOM 0 HD12 LEU A 48 65.836 -1.601 -4.932 1.00 2.05 H new ATOM 0 HD13 LEU A 48 67.276 -1.210 -5.903 1.00 2.05 H new ATOM 0 HD21 LEU A 48 65.798 0.200 -8.191 1.00 1.70 H new ATOM 0 HD22 LEU A 48 67.092 -1.006 -8.386 1.00 1.70 H new ATOM 0 HD23 LEU A 48 65.520 -1.250 -9.185 1.00 1.70 H new ATOM 757 N GLY A 49 64.591 -5.878 -8.406 1.00 1.56 N ATOM 758 CA GLY A 49 64.744 -7.355 -8.532 1.00 1.97 C ATOM 759 C GLY A 49 64.463 -8.025 -7.185 1.00 1.69 C ATOM 760 O GLY A 49 64.560 -9.228 -7.050 1.00 1.87 O ATOM 0 H GLY A 49 63.686 -5.563 -8.057 1.00 1.56 H new ATOM 0 HA2 GLY A 49 64.058 -7.737 -9.288 1.00 1.97 H new ATOM 0 HA3 GLY A 49 65.753 -7.598 -8.865 1.00 1.97 H new ATOM 764 N GLN A 50 64.117 -7.261 -6.186 1.00 1.38 N ATOM 765 CA GLN A 50 63.832 -7.869 -4.854 1.00 1.26 C ATOM 766 C GLN A 50 62.352 -8.247 -4.748 1.00 1.19 C ATOM 767 O GLN A 50 61.541 -7.864 -5.567 1.00 1.25 O ATOM 768 CB GLN A 50 64.179 -6.786 -3.834 1.00 1.39 C ATOM 769 CG GLN A 50 65.699 -6.698 -3.675 1.00 1.69 C ATOM 770 CD GLN A 50 66.109 -7.331 -2.343 1.00 2.12 C ATOM 771 OE1 GLN A 50 65.271 -7.785 -1.589 1.00 2.58 O ATOM 772 NE2 GLN A 50 67.373 -7.382 -2.020 1.00 2.76 N ATOM 0 H GLN A 50 64.019 -6.247 -6.233 1.00 1.38 H new ATOM 0 HA GLN A 50 64.407 -8.781 -4.690 1.00 1.26 H new ATOM 0 HB2 GLN A 50 63.781 -5.825 -4.160 1.00 1.39 H new ATOM 0 HB3 GLN A 50 63.715 -7.014 -2.874 1.00 1.39 H new ATOM 0 HG2 GLN A 50 66.192 -7.211 -4.501 1.00 1.69 H new ATOM 0 HG3 GLN A 50 66.020 -5.657 -3.709 1.00 1.69 H new ATOM 0 HE21 GLN A 50 68.077 -7.001 -2.652 1.00 2.76 H new ATOM 0 HE22 GLN A 50 67.657 -7.803 -1.135 1.00 2.76 H new ATOM 781 N ASN A 51 61.999 -8.997 -3.741 1.00 1.22 N ATOM 782 CA ASN A 51 60.574 -9.404 -3.573 1.00 1.29 C ATOM 783 C ASN A 51 60.261 -9.629 -2.092 1.00 1.25 C ATOM 784 O ASN A 51 59.851 -10.703 -1.699 1.00 1.41 O ATOM 785 CB ASN A 51 60.440 -10.709 -4.358 1.00 1.54 C ATOM 786 CG ASN A 51 60.816 -10.466 -5.820 1.00 1.88 C ATOM 787 OD1 ASN A 51 62.073 -10.499 -6.171 1.00 2.25 O flip ATOM 788 ND2 ASN A 51 59.960 -10.241 -6.652 1.00 2.57 N flip ATOM 0 H ASN A 51 62.636 -9.347 -3.026 1.00 1.22 H new ATOM 0 HA ASN A 51 59.880 -8.643 -3.930 1.00 1.29 H new ATOM 0 HB2 ASN A 51 61.087 -11.473 -3.927 1.00 1.54 H new ATOM 0 HB3 ASN A 51 59.418 -11.082 -4.292 1.00 1.54 H new ATOM 0 HD21 ASN A 51 58.978 -10.215 -6.379 1.00 2.57 H new ATOM 0 HD22 ASN A 51 60.224 -10.078 -7.624 1.00 2.57 H new ATOM 795 N PRO A 52 60.473 -8.601 -1.316 1.00 1.15 N ATOM 796 CA PRO A 52 60.216 -8.682 0.143 1.00 1.20 C ATOM 797 C PRO A 52 58.711 -8.674 0.428 1.00 1.33 C ATOM 798 O PRO A 52 57.898 -8.558 -0.467 1.00 1.45 O ATOM 799 CB PRO A 52 60.883 -7.424 0.693 1.00 1.19 C ATOM 800 CG PRO A 52 60.912 -6.463 -0.454 1.00 1.20 C ATOM 801 CD PRO A 52 60.967 -7.281 -1.719 1.00 1.14 C ATOM 0 HA PRO A 52 60.601 -9.596 0.595 1.00 1.20 H new ATOM 0 HB2 PRO A 52 60.322 -7.017 1.534 1.00 1.19 H new ATOM 0 HB3 PRO A 52 61.889 -7.637 1.054 1.00 1.19 H new ATOM 0 HG2 PRO A 52 60.027 -5.827 -0.445 1.00 1.20 H new ATOM 0 HG3 PRO A 52 61.778 -5.805 -0.383 1.00 1.20 H new ATOM 0 HD2 PRO A 52 60.346 -6.846 -2.502 1.00 1.14 H new ATOM 0 HD3 PRO A 52 61.982 -7.339 -2.112 1.00 1.14 H new ATOM 809 N THR A 53 58.338 -8.798 1.672 1.00 1.39 N ATOM 810 CA THR A 53 56.889 -8.799 2.028 1.00 1.58 C ATOM 811 C THR A 53 56.542 -7.516 2.792 1.00 1.47 C ATOM 812 O THR A 53 57.425 -6.784 3.196 1.00 1.27 O ATOM 813 CB THR A 53 56.707 -10.033 2.919 1.00 1.77 C ATOM 814 OG1 THR A 53 57.228 -9.761 4.213 1.00 1.69 O ATOM 815 CG2 THR A 53 57.451 -11.222 2.308 1.00 1.97 C ATOM 0 H THR A 53 58.976 -8.899 2.461 1.00 1.39 H new ATOM 0 HA THR A 53 56.238 -8.833 1.154 1.00 1.58 H new ATOM 0 HB THR A 53 55.646 -10.272 2.996 1.00 1.77 H new ATOM 0 HG1 THR A 53 57.111 -10.548 4.785 1.00 1.69 H new ATOM 0 HG21 THR A 53 57.320 -12.098 2.943 1.00 1.97 H new ATOM 0 HG22 THR A 53 57.051 -11.430 1.316 1.00 1.97 H new ATOM 0 HG23 THR A 53 58.512 -10.986 2.230 1.00 1.97 H new ATOM 823 N PRO A 54 55.269 -7.280 2.967 1.00 1.64 N ATOM 824 CA PRO A 54 54.817 -6.065 3.692 1.00 1.63 C ATOM 825 C PRO A 54 55.179 -6.166 5.175 1.00 1.55 C ATOM 826 O PRO A 54 55.334 -5.173 5.856 1.00 1.47 O ATOM 827 CB PRO A 54 53.303 -6.067 3.487 1.00 1.92 C ATOM 828 CG PRO A 54 52.955 -7.496 3.226 1.00 2.08 C ATOM 829 CD PRO A 54 54.139 -8.104 2.520 1.00 1.93 C ATOM 0 HA PRO A 54 55.283 -5.148 3.332 1.00 1.63 H new ATOM 0 HB2 PRO A 54 52.784 -5.688 4.367 1.00 1.92 H new ATOM 0 HB3 PRO A 54 53.016 -5.431 2.650 1.00 1.92 H new ATOM 0 HG2 PRO A 54 52.748 -8.021 4.158 1.00 2.08 H new ATOM 0 HG3 PRO A 54 52.057 -7.571 2.612 1.00 2.08 H new ATOM 0 HD2 PRO A 54 54.274 -9.151 2.792 1.00 1.93 H new ATOM 0 HD3 PRO A 54 54.021 -8.069 1.437 1.00 1.93 H new ATOM 837 N GLU A 55 55.323 -7.361 5.678 1.00 1.61 N ATOM 838 CA GLU A 55 55.684 -7.525 7.114 1.00 1.58 C ATOM 839 C GLU A 55 57.201 -7.405 7.287 1.00 1.42 C ATOM 840 O GLU A 55 57.686 -6.931 8.295 1.00 1.36 O ATOM 841 CB GLU A 55 55.210 -8.932 7.484 1.00 1.74 C ATOM 842 CG GLU A 55 53.726 -8.890 7.854 1.00 2.16 C ATOM 843 CD GLU A 55 53.570 -9.076 9.365 1.00 2.56 C ATOM 844 OE1 GLU A 55 54.525 -9.503 9.992 1.00 2.83 O ATOM 845 OE2 GLU A 55 52.496 -8.789 9.869 1.00 3.10 O ATOM 0 H GLU A 55 55.206 -8.230 5.157 1.00 1.61 H new ATOM 0 HA GLU A 55 55.228 -6.764 7.748 1.00 1.58 H new ATOM 0 HB2 GLU A 55 55.368 -9.612 6.647 1.00 1.74 H new ATOM 0 HB3 GLU A 55 55.794 -9.315 8.321 1.00 1.74 H new ATOM 0 HG2 GLU A 55 53.291 -7.939 7.547 1.00 2.16 H new ATOM 0 HG3 GLU A 55 53.186 -9.674 7.323 1.00 2.16 H new ATOM 852 N GLU A 56 57.952 -7.830 6.307 1.00 1.38 N ATOM 853 CA GLU A 56 59.437 -7.743 6.410 1.00 1.26 C ATOM 854 C GLU A 56 59.928 -6.396 5.869 1.00 1.14 C ATOM 855 O GLU A 56 60.787 -5.761 6.447 1.00 1.07 O ATOM 856 CB GLU A 56 59.964 -8.889 5.545 1.00 1.32 C ATOM 857 CG GLU A 56 60.463 -10.021 6.445 1.00 2.10 C ATOM 858 CD GLU A 56 59.494 -11.202 6.366 1.00 2.79 C ATOM 859 OE1 GLU A 56 59.679 -12.037 5.496 1.00 3.18 O ATOM 860 OE2 GLU A 56 58.585 -11.252 7.177 1.00 3.40 O ATOM 0 H GLU A 56 57.601 -8.234 5.439 1.00 1.38 H new ATOM 0 HA GLU A 56 59.782 -7.818 7.441 1.00 1.26 H new ATOM 0 HB2 GLU A 56 59.175 -9.254 4.887 1.00 1.32 H new ATOM 0 HB3 GLU A 56 60.773 -8.534 4.907 1.00 1.32 H new ATOM 0 HG2 GLU A 56 61.460 -10.334 6.135 1.00 2.10 H new ATOM 0 HG3 GLU A 56 60.544 -9.672 7.474 1.00 2.10 H new ATOM 867 N LEU A 57 59.390 -5.956 4.763 1.00 1.17 N ATOM 868 CA LEU A 57 59.830 -4.653 4.186 1.00 1.13 C ATOM 869 C LEU A 57 59.984 -3.608 5.295 1.00 1.06 C ATOM 870 O LEU A 57 61.081 -3.241 5.666 1.00 1.02 O ATOM 871 CB LEU A 57 58.717 -4.248 3.218 1.00 1.24 C ATOM 872 CG LEU A 57 58.946 -2.809 2.751 1.00 1.41 C ATOM 873 CD1 LEU A 57 60.107 -2.773 1.756 1.00 1.93 C ATOM 874 CD2 LEU A 57 57.676 -2.287 2.073 1.00 1.87 C ATOM 0 H LEU A 57 58.665 -6.442 4.235 1.00 1.17 H new ATOM 0 HA LEU A 57 60.795 -4.730 3.685 1.00 1.13 H new ATOM 0 HB2 LEU A 57 58.702 -4.922 2.361 1.00 1.24 H new ATOM 0 HB3 LEU A 57 57.746 -4.333 3.707 1.00 1.24 H new ATOM 0 HG LEU A 57 59.186 -2.182 3.609 1.00 1.41 H new ATOM 0 HD11 LEU A 57 60.270 -1.748 1.424 1.00 1.93 H new ATOM 0 HD12 LEU A 57 61.011 -3.146 2.238 1.00 1.93 H new ATOM 0 HD13 LEU A 57 59.869 -3.400 0.896 1.00 1.93 H new ATOM 0 HD21 LEU A 57 57.837 -1.262 1.739 1.00 1.87 H new ATOM 0 HD22 LEU A 57 57.438 -2.915 1.214 1.00 1.87 H new ATOM 0 HD23 LEU A 57 56.848 -2.312 2.782 1.00 1.87 H new ATOM 886 N GLN A 58 58.894 -3.130 5.830 1.00 1.09 N ATOM 887 CA GLN A 58 58.984 -2.113 6.916 1.00 1.08 C ATOM 888 C GLN A 58 60.019 -2.549 7.957 1.00 1.04 C ATOM 889 O GLN A 58 61.027 -1.901 8.152 1.00 1.05 O ATOM 890 CB GLN A 58 57.587 -2.063 7.534 1.00 1.15 C ATOM 891 CG GLN A 58 57.319 -0.657 8.077 1.00 1.39 C ATOM 892 CD GLN A 58 58.516 -0.190 8.908 1.00 1.62 C ATOM 893 OE1 GLN A 58 58.958 -0.886 9.800 1.00 2.20 O ATOM 894 NE2 GLN A 58 59.062 0.966 8.650 1.00 1.88 N ATOM 0 H GLN A 58 57.947 -3.399 5.563 1.00 1.09 H new ATOM 0 HA GLN A 58 59.296 -1.137 6.545 1.00 1.08 H new ATOM 0 HB2 GLN A 58 56.838 -2.325 6.787 1.00 1.15 H new ATOM 0 HB3 GLN A 58 57.506 -2.796 8.337 1.00 1.15 H new ATOM 0 HG2 GLN A 58 57.144 0.035 7.253 1.00 1.39 H new ATOM 0 HG3 GLN A 58 56.417 -0.659 8.689 1.00 1.39 H new ATOM 0 HE21 GLN A 58 58.690 1.550 7.901 1.00 1.88 H new ATOM 0 HE22 GLN A 58 59.861 1.286 9.197 1.00 1.88 H new ATOM 903 N GLU A 59 59.779 -3.646 8.625 1.00 1.07 N ATOM 904 CA GLU A 59 60.756 -4.122 9.646 1.00 1.09 C ATOM 905 C GLU A 59 62.178 -3.999 9.097 1.00 1.07 C ATOM 906 O GLU A 59 63.074 -3.518 9.763 1.00 1.08 O ATOM 907 CB GLU A 59 60.397 -5.588 9.889 1.00 1.17 C ATOM 908 CG GLU A 59 61.442 -6.225 10.807 1.00 1.28 C ATOM 909 CD GLU A 59 61.502 -5.452 12.126 1.00 1.84 C ATOM 910 OE1 GLU A 59 60.614 -4.650 12.362 1.00 2.18 O ATOM 911 OE2 GLU A 59 62.435 -5.677 12.879 1.00 2.48 O ATOM 0 H GLU A 59 58.952 -4.231 8.508 1.00 1.07 H new ATOM 0 HA GLU A 59 60.715 -3.540 10.567 1.00 1.09 H new ATOM 0 HB2 GLU A 59 59.408 -5.661 10.341 1.00 1.17 H new ATOM 0 HB3 GLU A 59 60.355 -6.125 8.941 1.00 1.17 H new ATOM 0 HG2 GLU A 59 61.188 -7.268 10.996 1.00 1.28 H new ATOM 0 HG3 GLU A 59 62.419 -6.217 10.324 1.00 1.28 H new ATOM 918 N MET A 60 62.390 -4.425 7.881 1.00 1.08 N ATOM 919 CA MET A 60 63.751 -4.327 7.282 1.00 1.09 C ATOM 920 C MET A 60 64.187 -2.861 7.223 1.00 1.10 C ATOM 921 O MET A 60 65.353 -2.542 7.350 1.00 1.47 O ATOM 922 CB MET A 60 63.603 -4.897 5.872 1.00 1.09 C ATOM 923 CG MET A 60 63.980 -6.378 5.877 1.00 1.42 C ATOM 924 SD MET A 60 65.070 -6.727 4.475 1.00 1.89 S ATOM 925 CE MET A 60 65.322 -8.486 4.816 1.00 1.71 C ATOM 0 H MET A 60 61.679 -4.837 7.277 1.00 1.08 H new ATOM 0 HA MET A 60 64.502 -4.864 7.861 1.00 1.09 H new ATOM 0 HB2 MET A 60 62.577 -4.773 5.524 1.00 1.09 H new ATOM 0 HB3 MET A 60 64.243 -4.351 5.179 1.00 1.09 H new ATOM 0 HG2 MET A 60 64.479 -6.634 6.812 1.00 1.42 H new ATOM 0 HG3 MET A 60 63.082 -6.993 5.816 1.00 1.42 H new ATOM 0 HE1 MET A 60 66.191 -8.843 4.263 1.00 1.71 H new ATOM 0 HE2 MET A 60 65.487 -8.630 5.884 1.00 1.71 H new ATOM 0 HE3 MET A 60 64.440 -9.047 4.507 1.00 1.71 H new ATOM 935 N ILE A 61 63.254 -1.969 7.035 1.00 0.91 N ATOM 936 CA ILE A 61 63.604 -0.521 6.969 1.00 0.95 C ATOM 937 C ILE A 61 63.620 0.080 8.377 1.00 0.94 C ATOM 938 O ILE A 61 64.173 1.137 8.607 1.00 1.06 O ATOM 939 CB ILE A 61 62.494 0.112 6.130 1.00 1.03 C ATOM 940 CG1 ILE A 61 62.620 -0.362 4.680 1.00 1.35 C ATOM 941 CG2 ILE A 61 62.617 1.635 6.180 1.00 1.55 C ATOM 942 CD1 ILE A 61 61.226 -0.611 4.103 1.00 1.56 C ATOM 0 H ILE A 61 62.262 -2.180 6.924 1.00 0.91 H new ATOM 0 HA ILE A 61 64.591 -0.350 6.538 1.00 0.95 H new ATOM 0 HB ILE A 61 61.524 -0.185 6.529 1.00 1.03 H new ATOM 0 HG12 ILE A 61 63.143 0.387 4.085 1.00 1.35 H new ATOM 0 HG13 ILE A 61 63.213 -1.276 4.635 1.00 1.35 H new ATOM 0 HG21 ILE A 61 61.825 2.084 5.581 1.00 1.55 H new ATOM 0 HG22 ILE A 61 62.528 1.974 7.212 1.00 1.55 H new ATOM 0 HG23 ILE A 61 63.587 1.935 5.782 1.00 1.55 H new ATOM 0 HD11 ILE A 61 61.315 -0.949 3.070 1.00 1.56 H new ATOM 0 HD12 ILE A 61 60.719 -1.375 4.692 1.00 1.56 H new ATOM 0 HD13 ILE A 61 60.649 0.313 4.134 1.00 1.56 H new ATOM 954 N ASP A 62 63.013 -0.587 9.321 1.00 1.09 N ATOM 955 CA ASP A 62 62.988 -0.058 10.715 1.00 1.09 C ATOM 956 C ASP A 62 64.232 -0.520 11.480 1.00 1.11 C ATOM 957 O ASP A 62 64.376 -0.266 12.659 1.00 1.24 O ATOM 958 CB ASP A 62 61.726 -0.651 11.341 1.00 1.22 C ATOM 959 CG ASP A 62 61.677 -0.294 12.827 1.00 1.40 C ATOM 960 OD1 ASP A 62 61.996 0.837 13.154 1.00 1.87 O ATOM 961 OD2 ASP A 62 61.319 -1.157 13.612 1.00 1.91 O ATOM 0 H ASP A 62 62.533 -1.477 9.187 1.00 1.09 H new ATOM 0 HA ASP A 62 62.985 1.032 10.742 1.00 1.09 H new ATOM 0 HB2 ASP A 62 60.841 -0.266 10.834 1.00 1.22 H new ATOM 0 HB3 ASP A 62 61.720 -1.734 11.216 1.00 1.22 H new ATOM 966 N GLU A 63 65.127 -1.201 10.819 1.00 1.18 N ATOM 967 CA GLU A 63 66.357 -1.683 11.510 1.00 1.31 C ATOM 968 C GLU A 63 67.583 -0.913 11.014 1.00 1.18 C ATOM 969 O GLU A 63 68.419 -0.492 11.789 1.00 1.41 O ATOM 970 CB GLU A 63 66.463 -3.162 11.139 1.00 1.50 C ATOM 971 CG GLU A 63 65.383 -3.953 11.882 1.00 1.93 C ATOM 972 CD GLU A 63 65.882 -5.374 12.147 1.00 1.91 C ATOM 973 OE1 GLU A 63 66.462 -5.955 11.245 1.00 2.33 O ATOM 974 OE2 GLU A 63 65.675 -5.858 13.248 1.00 2.24 O ATOM 0 H GLU A 63 65.060 -1.445 9.831 1.00 1.18 H new ATOM 0 HA GLU A 63 66.309 -1.535 12.589 1.00 1.31 H new ATOM 0 HB2 GLU A 63 66.345 -3.287 10.063 1.00 1.50 H new ATOM 0 HB3 GLU A 63 67.451 -3.543 11.398 1.00 1.50 H new ATOM 0 HG2 GLU A 63 65.139 -3.460 12.823 1.00 1.93 H new ATOM 0 HG3 GLU A 63 64.467 -3.982 11.291 1.00 1.93 H new ATOM 981 N VAL A 64 67.699 -0.727 9.728 1.00 0.93 N ATOM 982 CA VAL A 64 68.875 0.014 9.188 1.00 0.92 C ATOM 983 C VAL A 64 68.774 1.501 9.546 1.00 0.95 C ATOM 984 O VAL A 64 69.758 2.139 9.864 1.00 1.37 O ATOM 985 CB VAL A 64 68.811 -0.191 7.671 1.00 0.91 C ATOM 986 CG1 VAL A 64 67.764 0.744 7.060 1.00 1.66 C ATOM 987 CG2 VAL A 64 70.180 0.113 7.063 1.00 1.51 C ATOM 0 H VAL A 64 67.033 -1.055 9.029 1.00 0.93 H new ATOM 0 HA VAL A 64 69.818 -0.343 9.603 1.00 0.92 H new ATOM 0 HB VAL A 64 68.533 -1.224 7.459 1.00 0.91 H new ATOM 0 HG11 VAL A 64 67.725 0.592 5.981 1.00 1.66 H new ATOM 0 HG12 VAL A 64 66.787 0.528 7.492 1.00 1.66 H new ATOM 0 HG13 VAL A 64 68.033 1.779 7.271 1.00 1.66 H new ATOM 0 HG21 VAL A 64 70.139 -0.032 5.983 1.00 1.51 H new ATOM 0 HG22 VAL A 64 70.454 1.145 7.281 1.00 1.51 H new ATOM 0 HG23 VAL A 64 70.925 -0.558 7.491 1.00 1.51 H new ATOM 997 N ASP A 65 67.594 2.056 9.500 1.00 0.96 N ATOM 998 CA ASP A 65 67.438 3.500 9.843 1.00 1.02 C ATOM 999 C ASP A 65 68.165 3.809 11.153 1.00 1.06 C ATOM 1000 O ASP A 65 67.686 3.504 12.227 1.00 1.22 O ATOM 1001 CB ASP A 65 65.931 3.709 10.002 1.00 1.24 C ATOM 1002 CG ASP A 65 65.536 5.066 9.414 1.00 1.68 C ATOM 1003 OD1 ASP A 65 66.387 5.697 8.810 1.00 2.50 O ATOM 1004 OD2 ASP A 65 64.391 5.449 9.578 1.00 1.96 O ATOM 0 H ASP A 65 66.733 1.575 9.241 1.00 0.96 H new ATOM 0 HA ASP A 65 67.861 4.156 9.082 1.00 1.02 H new ATOM 0 HB2 ASP A 65 65.388 2.910 9.497 1.00 1.24 H new ATOM 0 HB3 ASP A 65 65.657 3.664 11.056 1.00 1.24 H new ATOM 1009 N GLU A 66 69.321 4.411 11.074 1.00 1.15 N ATOM 1010 CA GLU A 66 70.078 4.733 12.318 1.00 1.37 C ATOM 1011 C GLU A 66 69.983 6.229 12.629 1.00 1.34 C ATOM 1012 O GLU A 66 70.216 6.655 13.742 1.00 1.62 O ATOM 1013 CB GLU A 66 71.523 4.337 12.015 1.00 1.74 C ATOM 1014 CG GLU A 66 72.295 4.188 13.326 1.00 1.95 C ATOM 1015 CD GLU A 66 73.753 3.838 13.023 1.00 2.73 C ATOM 1016 OE1 GLU A 66 74.000 2.716 12.613 1.00 3.12 O ATOM 1017 OE2 GLU A 66 74.599 4.699 13.206 1.00 3.39 O ATOM 0 H GLU A 66 69.773 4.693 10.204 1.00 1.15 H new ATOM 0 HA GLU A 66 69.684 4.206 13.187 1.00 1.37 H new ATOM 0 HB2 GLU A 66 71.546 3.400 11.458 1.00 1.74 H new ATOM 0 HB3 GLU A 66 71.994 5.093 11.387 1.00 1.74 H new ATOM 0 HG2 GLU A 66 72.244 5.115 13.898 1.00 1.95 H new ATOM 0 HG3 GLU A 66 71.843 3.409 13.940 1.00 1.95 H new ATOM 1024 N ASP A 67 69.646 7.030 11.657 1.00 1.42 N ATOM 1025 CA ASP A 67 69.540 8.497 11.906 1.00 1.67 C ATOM 1026 C ASP A 67 68.347 8.794 12.817 1.00 1.70 C ATOM 1027 O ASP A 67 68.409 9.644 13.683 1.00 2.12 O ATOM 1028 CB ASP A 67 69.329 9.123 10.528 1.00 2.50 C ATOM 1029 CG ASP A 67 68.067 8.542 9.889 1.00 3.17 C ATOM 1030 OD1 ASP A 67 67.696 7.438 10.255 1.00 3.45 O ATOM 1031 OD2 ASP A 67 67.492 9.209 9.045 1.00 3.83 O ATOM 0 H ASP A 67 69.440 6.734 10.703 1.00 1.42 H new ATOM 0 HA ASP A 67 70.426 8.894 12.401 1.00 1.67 H new ATOM 0 HB2 ASP A 67 69.238 10.205 10.619 1.00 2.50 H new ATOM 0 HB3 ASP A 67 70.193 8.929 9.893 1.00 2.50 H new ATOM 1036 N GLY A 68 67.258 8.101 12.627 1.00 1.77 N ATOM 1037 CA GLY A 68 66.061 8.346 13.480 1.00 2.43 C ATOM 1038 C GLY A 68 65.079 9.247 12.732 1.00 2.01 C ATOM 1039 O GLY A 68 64.362 10.029 13.323 1.00 2.65 O ATOM 0 H GLY A 68 67.145 7.376 11.918 1.00 1.77 H new ATOM 0 HA2 GLY A 68 65.582 7.400 13.734 1.00 2.43 H new ATOM 0 HA3 GLY A 68 66.359 8.814 14.418 1.00 2.43 H new ATOM 1043 N SER A 69 65.040 9.141 11.431 1.00 1.59 N ATOM 1044 CA SER A 69 64.104 9.990 10.640 1.00 1.99 C ATOM 1045 C SER A 69 62.831 9.209 10.308 1.00 1.42 C ATOM 1046 O SER A 69 61.732 9.712 10.430 1.00 1.97 O ATOM 1047 CB SER A 69 64.867 10.336 9.363 1.00 2.89 C ATOM 1048 OG SER A 69 65.009 9.165 8.569 1.00 3.53 O ATOM 0 H SER A 69 65.616 8.503 10.882 1.00 1.59 H new ATOM 0 HA SER A 69 63.795 10.882 11.186 1.00 1.99 H new ATOM 0 HB2 SER A 69 64.334 11.106 8.805 1.00 2.89 H new ATOM 0 HB3 SER A 69 65.848 10.743 9.610 1.00 2.89 H new ATOM 0 HG SER A 69 65.961 8.969 8.442 1.00 3.53 H new ATOM 1054 N GLY A 70 62.970 7.980 9.891 1.00 1.23 N ATOM 1055 CA GLY A 70 61.768 7.167 9.553 1.00 1.51 C ATOM 1056 C GLY A 70 61.703 6.948 8.040 1.00 1.28 C ATOM 1057 O GLY A 70 60.730 6.441 7.519 1.00 1.42 O ATOM 0 H GLY A 70 63.864 7.504 9.770 1.00 1.23 H new ATOM 0 HA2 GLY A 70 61.810 6.207 10.068 1.00 1.51 H new ATOM 0 HA3 GLY A 70 60.866 7.674 9.896 1.00 1.51 H new ATOM 1061 N THR A 71 62.732 7.324 7.330 1.00 1.12 N ATOM 1062 CA THR A 71 62.728 7.136 5.851 1.00 0.98 C ATOM 1063 C THR A 71 64.010 6.426 5.406 1.00 0.88 C ATOM 1064 O THR A 71 64.896 6.172 6.198 1.00 0.92 O ATOM 1065 CB THR A 71 62.667 8.549 5.270 1.00 1.11 C ATOM 1066 OG1 THR A 71 63.263 9.459 6.184 1.00 1.83 O ATOM 1067 CG2 THR A 71 61.210 8.942 5.031 1.00 1.34 C ATOM 0 H THR A 71 63.575 7.753 7.710 1.00 1.12 H new ATOM 0 HA THR A 71 61.892 6.523 5.515 1.00 0.98 H new ATOM 0 HB THR A 71 63.207 8.578 4.323 1.00 1.11 H new ATOM 0 HG1 THR A 71 63.227 10.366 5.813 1.00 1.83 H new ATOM 0 HG21 THR A 71 61.168 9.949 4.617 1.00 1.34 H new ATOM 0 HG22 THR A 71 60.755 8.242 4.330 1.00 1.34 H new ATOM 0 HG23 THR A 71 60.666 8.915 5.975 1.00 1.34 H new ATOM 1075 N VAL A 72 64.118 6.102 4.145 1.00 0.83 N ATOM 1076 CA VAL A 72 65.344 5.408 3.657 1.00 0.76 C ATOM 1077 C VAL A 72 66.117 6.315 2.696 1.00 0.68 C ATOM 1078 O VAL A 72 65.750 6.476 1.550 1.00 0.72 O ATOM 1079 CB VAL A 72 64.842 4.163 2.921 1.00 0.79 C ATOM 1080 CG1 VAL A 72 65.969 3.136 2.853 1.00 0.87 C ATOM 1081 CG2 VAL A 72 63.648 3.555 3.668 1.00 1.02 C ATOM 0 H VAL A 72 63.411 6.288 3.433 1.00 0.83 H new ATOM 0 HA VAL A 72 66.019 5.152 4.474 1.00 0.76 H new ATOM 0 HB VAL A 72 64.528 4.442 1.915 1.00 0.79 H new ATOM 0 HG11 VAL A 72 65.619 2.246 2.330 1.00 0.87 H new ATOM 0 HG12 VAL A 72 66.817 3.562 2.317 1.00 0.87 H new ATOM 0 HG13 VAL A 72 66.276 2.866 3.863 1.00 0.87 H new ATOM 0 HG21 VAL A 72 63.298 2.670 3.136 1.00 1.02 H new ATOM 0 HG22 VAL A 72 63.954 3.275 4.676 1.00 1.02 H new ATOM 0 HG23 VAL A 72 62.842 4.287 3.723 1.00 1.02 H new ATOM 1091 N ASP A 73 67.188 6.906 3.152 1.00 0.72 N ATOM 1092 CA ASP A 73 67.981 7.795 2.257 1.00 0.76 C ATOM 1093 C ASP A 73 69.043 6.980 1.516 1.00 0.83 C ATOM 1094 O ASP A 73 69.223 5.806 1.767 1.00 1.49 O ATOM 1095 CB ASP A 73 68.633 8.820 3.190 1.00 0.98 C ATOM 1096 CG ASP A 73 69.817 8.179 3.919 1.00 1.30 C ATOM 1097 OD1 ASP A 73 69.770 6.981 4.144 1.00 1.89 O ATOM 1098 OD2 ASP A 73 70.749 8.898 4.239 1.00 1.99 O ATOM 0 H ASP A 73 67.547 6.812 4.102 1.00 0.72 H new ATOM 0 HA ASP A 73 67.366 8.277 1.497 1.00 0.76 H new ATOM 0 HB2 ASP A 73 68.971 9.683 2.617 1.00 0.98 H new ATOM 0 HB3 ASP A 73 67.903 9.183 3.913 1.00 0.98 H new ATOM 1103 N PHE A 74 69.747 7.589 0.604 1.00 0.67 N ATOM 1104 CA PHE A 74 70.795 6.842 -0.150 1.00 0.64 C ATOM 1105 C PHE A 74 71.711 6.090 0.820 1.00 0.73 C ATOM 1106 O PHE A 74 71.964 4.912 0.665 1.00 0.87 O ATOM 1107 CB PHE A 74 71.578 7.917 -0.903 1.00 0.79 C ATOM 1108 CG PHE A 74 72.445 7.268 -1.956 1.00 0.86 C ATOM 1109 CD1 PHE A 74 71.917 6.267 -2.779 1.00 1.68 C ATOM 1110 CD2 PHE A 74 73.777 7.671 -2.108 1.00 1.33 C ATOM 1111 CE1 PHE A 74 72.722 5.668 -3.756 1.00 1.78 C ATOM 1112 CE2 PHE A 74 74.582 7.072 -3.084 1.00 1.45 C ATOM 1113 CZ PHE A 74 74.054 6.071 -3.909 1.00 1.20 C ATOM 0 H PHE A 74 69.643 8.571 0.347 1.00 0.67 H new ATOM 0 HA PHE A 74 70.370 6.098 -0.824 1.00 0.64 H new ATOM 0 HB2 PHE A 74 70.890 8.623 -1.368 1.00 0.79 H new ATOM 0 HB3 PHE A 74 72.196 8.485 -0.208 1.00 0.79 H new ATOM 0 HD1 PHE A 74 70.889 5.957 -2.661 1.00 1.68 H new ATOM 0 HD2 PHE A 74 74.183 8.444 -1.472 1.00 1.33 H new ATOM 0 HE1 PHE A 74 72.315 4.895 -4.391 1.00 1.78 H new ATOM 0 HE2 PHE A 74 75.610 7.382 -3.201 1.00 1.45 H new ATOM 0 HZ PHE A 74 74.674 5.610 -4.663 1.00 1.20 H new ATOM 1123 N ASP A 75 72.216 6.765 1.818 1.00 0.94 N ATOM 1124 CA ASP A 75 73.119 6.092 2.796 1.00 1.11 C ATOM 1125 C ASP A 75 72.459 4.832 3.362 1.00 0.90 C ATOM 1126 O ASP A 75 72.966 3.737 3.221 1.00 0.94 O ATOM 1127 CB ASP A 75 73.341 7.125 3.903 1.00 1.45 C ATOM 1128 CG ASP A 75 74.757 6.980 4.462 1.00 2.16 C ATOM 1129 OD1 ASP A 75 75.603 6.462 3.753 1.00 2.78 O ATOM 1130 OD2 ASP A 75 74.972 7.392 5.591 1.00 2.66 O ATOM 0 H ASP A 75 72.042 7.754 1.998 1.00 0.94 H new ATOM 0 HA ASP A 75 74.055 5.774 2.337 1.00 1.11 H new ATOM 0 HB2 ASP A 75 73.195 8.131 3.510 1.00 1.45 H new ATOM 0 HB3 ASP A 75 72.609 6.984 4.698 1.00 1.45 H new ATOM 1135 N GLU A 76 71.333 4.977 4.006 1.00 0.81 N ATOM 1136 CA GLU A 76 70.647 3.784 4.586 1.00 0.76 C ATOM 1137 C GLU A 76 70.063 2.908 3.473 1.00 0.62 C ATOM 1138 O GLU A 76 70.181 1.700 3.497 1.00 0.61 O ATOM 1139 CB GLU A 76 69.529 4.355 5.458 1.00 0.93 C ATOM 1140 CG GLU A 76 70.125 5.311 6.495 1.00 1.09 C ATOM 1141 CD GLU A 76 69.055 6.307 6.943 1.00 1.59 C ATOM 1142 OE1 GLU A 76 68.434 6.908 6.083 1.00 1.93 O ATOM 1143 OE2 GLU A 76 68.875 6.453 8.141 1.00 2.25 O ATOM 0 H GLU A 76 70.858 5.867 4.156 1.00 0.81 H new ATOM 0 HA GLU A 76 71.331 3.155 5.156 1.00 0.76 H new ATOM 0 HB2 GLU A 76 68.803 4.881 4.838 1.00 0.93 H new ATOM 0 HB3 GLU A 76 68.995 3.547 5.958 1.00 0.93 H new ATOM 0 HG2 GLU A 76 70.496 4.749 7.352 1.00 1.09 H new ATOM 0 HG3 GLU A 76 70.976 5.842 6.069 1.00 1.09 H new ATOM 1150 N PHE A 77 69.432 3.509 2.501 1.00 0.59 N ATOM 1151 CA PHE A 77 68.836 2.711 1.390 1.00 0.57 C ATOM 1152 C PHE A 77 69.793 1.595 0.959 1.00 0.59 C ATOM 1153 O PHE A 77 69.384 0.478 0.706 1.00 0.71 O ATOM 1154 CB PHE A 77 68.630 3.710 0.251 1.00 0.62 C ATOM 1155 CG PHE A 77 68.164 2.976 -0.984 1.00 0.72 C ATOM 1156 CD1 PHE A 77 67.012 2.182 -0.933 1.00 1.51 C ATOM 1157 CD2 PHE A 77 68.884 3.090 -2.180 1.00 1.42 C ATOM 1158 CE1 PHE A 77 66.580 1.501 -2.078 1.00 1.76 C ATOM 1159 CE2 PHE A 77 68.450 2.409 -3.324 1.00 1.60 C ATOM 1160 CZ PHE A 77 67.299 1.615 -3.273 1.00 1.37 C ATOM 0 H PHE A 77 69.303 4.518 2.428 1.00 0.59 H new ATOM 0 HA PHE A 77 67.904 2.229 1.685 1.00 0.57 H new ATOM 0 HB2 PHE A 77 67.895 4.461 0.540 1.00 0.62 H new ATOM 0 HB3 PHE A 77 69.561 4.238 0.044 1.00 0.62 H new ATOM 0 HD1 PHE A 77 66.457 2.095 -0.011 1.00 1.51 H new ATOM 0 HD2 PHE A 77 69.773 3.702 -2.220 1.00 1.42 H new ATOM 0 HE1 PHE A 77 65.692 0.888 -2.039 1.00 1.76 H new ATOM 0 HE2 PHE A 77 69.004 2.497 -4.247 1.00 1.60 H new ATOM 0 HZ PHE A 77 66.966 1.090 -4.156 1.00 1.37 H new ATOM 1170 N LEU A 78 71.062 1.884 0.874 1.00 0.57 N ATOM 1171 CA LEU A 78 72.036 0.835 0.459 1.00 0.62 C ATOM 1172 C LEU A 78 72.250 -0.165 1.599 1.00 0.61 C ATOM 1173 O LEU A 78 72.271 -1.363 1.390 1.00 0.68 O ATOM 1174 CB LEU A 78 73.332 1.589 0.152 1.00 0.66 C ATOM 1175 CG LEU A 78 73.425 1.848 -1.353 1.00 0.73 C ATOM 1176 CD1 LEU A 78 74.403 2.995 -1.615 1.00 1.10 C ATOM 1177 CD2 LEU A 78 73.924 0.584 -2.058 1.00 1.34 C ATOM 0 H LEU A 78 71.466 2.799 1.073 1.00 0.57 H new ATOM 0 HA LEU A 78 71.687 0.266 -0.402 1.00 0.62 H new ATOM 0 HB2 LEU A 78 73.354 2.533 0.697 1.00 0.66 H new ATOM 0 HB3 LEU A 78 74.192 1.008 0.486 1.00 0.66 H new ATOM 0 HG LEU A 78 72.440 2.115 -1.736 1.00 0.73 H new ATOM 0 HD11 LEU A 78 74.469 3.179 -2.687 1.00 1.10 H new ATOM 0 HD12 LEU A 78 74.050 3.896 -1.113 1.00 1.10 H new ATOM 0 HD13 LEU A 78 75.388 2.728 -1.231 1.00 1.10 H new ATOM 0 HD21 LEU A 78 73.991 0.768 -3.130 1.00 1.34 H new ATOM 0 HD22 LEU A 78 74.909 0.318 -1.674 1.00 1.34 H new ATOM 0 HD23 LEU A 78 73.229 -0.235 -1.873 1.00 1.34 H new ATOM 1189 N VAL A 79 72.405 0.313 2.804 1.00 0.64 N ATOM 1190 CA VAL A 79 72.612 -0.618 3.951 1.00 0.68 C ATOM 1191 C VAL A 79 71.492 -1.660 3.984 1.00 0.78 C ATOM 1192 O VAL A 79 71.733 -2.839 4.158 1.00 0.92 O ATOM 1193 CB VAL A 79 72.559 0.263 5.199 1.00 0.73 C ATOM 1194 CG1 VAL A 79 72.825 -0.595 6.437 1.00 1.15 C ATOM 1195 CG2 VAL A 79 73.625 1.354 5.098 1.00 0.91 C ATOM 0 H VAL A 79 72.397 1.304 3.044 1.00 0.64 H new ATOM 0 HA VAL A 79 73.555 -1.159 3.879 1.00 0.68 H new ATOM 0 HB VAL A 79 71.574 0.723 5.279 1.00 0.73 H new ATOM 0 HG11 VAL A 79 72.788 0.031 7.328 1.00 1.15 H new ATOM 0 HG12 VAL A 79 72.067 -1.375 6.509 1.00 1.15 H new ATOM 0 HG13 VAL A 79 73.810 -1.054 6.357 1.00 1.15 H new ATOM 0 HG21 VAL A 79 73.588 1.983 5.988 1.00 0.91 H new ATOM 0 HG22 VAL A 79 74.610 0.894 5.020 1.00 0.91 H new ATOM 0 HG23 VAL A 79 73.438 1.964 4.214 1.00 0.91 H new ATOM 1205 N MET A 80 70.269 -1.237 3.813 1.00 0.82 N ATOM 1206 CA MET A 80 69.141 -2.209 3.829 1.00 0.93 C ATOM 1207 C MET A 80 69.421 -3.338 2.837 1.00 0.92 C ATOM 1208 O MET A 80 69.279 -4.503 3.148 1.00 0.99 O ATOM 1209 CB MET A 80 67.915 -1.404 3.395 1.00 1.04 C ATOM 1210 CG MET A 80 66.822 -1.524 4.459 1.00 1.05 C ATOM 1211 SD MET A 80 65.535 -2.653 3.874 1.00 1.64 S ATOM 1212 CE MET A 80 64.955 -1.639 2.492 1.00 1.27 C ATOM 0 H MET A 80 70.004 -0.264 3.663 1.00 0.82 H new ATOM 0 HA MET A 80 68.997 -2.666 4.808 1.00 0.93 H new ATOM 0 HB2 MET A 80 68.186 -0.358 3.253 1.00 1.04 H new ATOM 0 HB3 MET A 80 67.546 -1.771 2.437 1.00 1.04 H new ATOM 0 HG2 MET A 80 67.247 -1.892 5.393 1.00 1.05 H new ATOM 0 HG3 MET A 80 66.394 -0.544 4.668 1.00 1.05 H new ATOM 0 HE1 MET A 80 63.892 -1.817 2.331 1.00 1.27 H new ATOM 0 HE2 MET A 80 65.116 -0.586 2.721 1.00 1.27 H new ATOM 0 HE3 MET A 80 65.507 -1.903 1.590 1.00 1.27 H new ATOM 1222 N MET A 81 69.828 -2.998 1.644 1.00 0.86 N ATOM 1223 CA MET A 81 70.129 -4.049 0.632 1.00 0.88 C ATOM 1224 C MET A 81 71.217 -4.983 1.166 1.00 0.90 C ATOM 1225 O MET A 81 70.984 -6.151 1.405 1.00 1.04 O ATOM 1226 CB MET A 81 70.627 -3.285 -0.595 1.00 0.86 C ATOM 1227 CG MET A 81 69.497 -3.167 -1.618 1.00 0.97 C ATOM 1228 SD MET A 81 69.756 -1.694 -2.635 1.00 1.31 S ATOM 1229 CE MET A 81 68.151 -1.709 -3.471 1.00 0.93 C ATOM 0 H MET A 81 69.965 -2.038 1.327 1.00 0.86 H new ATOM 0 HA MET A 81 69.262 -4.667 0.398 1.00 0.88 H new ATOM 0 HB2 MET A 81 70.972 -2.293 -0.303 1.00 0.86 H new ATOM 0 HB3 MET A 81 71.479 -3.802 -1.037 1.00 0.86 H new ATOM 0 HG2 MET A 81 69.468 -4.056 -2.248 1.00 0.97 H new ATOM 0 HG3 MET A 81 68.535 -3.106 -1.108 1.00 0.97 H new ATOM 0 HE1 MET A 81 68.085 -0.857 -4.148 1.00 0.93 H new ATOM 0 HE2 MET A 81 68.045 -2.633 -4.039 1.00 0.93 H new ATOM 0 HE3 MET A 81 67.354 -1.646 -2.730 1.00 0.93 H new ATOM 1239 N VAL A 82 72.401 -4.473 1.364 1.00 0.81 N ATOM 1240 CA VAL A 82 73.499 -5.331 1.893 1.00 0.87 C ATOM 1241 C VAL A 82 73.009 -6.085 3.131 1.00 0.93 C ATOM 1242 O VAL A 82 73.387 -7.215 3.374 1.00 1.06 O ATOM 1243 CB VAL A 82 74.622 -4.360 2.260 1.00 0.86 C ATOM 1244 CG1 VAL A 82 74.079 -3.278 3.196 1.00 1.12 C ATOM 1245 CG2 VAL A 82 75.743 -5.120 2.968 1.00 1.38 C ATOM 0 H VAL A 82 72.656 -3.502 1.183 1.00 0.81 H new ATOM 0 HA VAL A 82 73.834 -6.077 1.172 1.00 0.87 H new ATOM 0 HB VAL A 82 75.009 -3.898 1.352 1.00 0.86 H new ATOM 0 HG11 VAL A 82 74.880 -2.587 3.457 1.00 1.12 H new ATOM 0 HG12 VAL A 82 73.278 -2.733 2.696 1.00 1.12 H new ATOM 0 HG13 VAL A 82 73.691 -3.742 4.103 1.00 1.12 H new ATOM 0 HG21 VAL A 82 76.543 -4.428 3.229 1.00 1.38 H new ATOM 0 HG22 VAL A 82 75.353 -5.583 3.875 1.00 1.38 H new ATOM 0 HG23 VAL A 82 76.134 -5.893 2.306 1.00 1.38 H new ATOM 1255 N ARG A 83 72.162 -5.468 3.910 1.00 0.92 N ATOM 1256 CA ARG A 83 71.636 -6.149 5.127 1.00 1.06 C ATOM 1257 C ARG A 83 70.861 -7.405 4.725 1.00 1.17 C ATOM 1258 O ARG A 83 70.883 -8.408 5.411 1.00 1.35 O ATOM 1259 CB ARG A 83 70.704 -5.126 5.778 1.00 1.12 C ATOM 1260 CG ARG A 83 71.488 -4.289 6.791 1.00 1.21 C ATOM 1261 CD ARG A 83 70.541 -3.313 7.492 1.00 1.42 C ATOM 1262 NE ARG A 83 69.741 -4.154 8.425 1.00 1.54 N ATOM 1263 CZ ARG A 83 70.342 -4.878 9.329 1.00 1.90 C ATOM 1264 NH1 ARG A 83 71.212 -4.329 10.132 1.00 2.73 N ATOM 1265 NH2 ARG A 83 70.073 -6.151 9.430 1.00 1.93 N ATOM 0 H ARG A 83 71.812 -4.522 3.756 1.00 0.92 H new ATOM 0 HA ARG A 83 72.428 -6.465 5.806 1.00 1.06 H new ATOM 0 HB2 ARG A 83 70.269 -4.479 5.016 1.00 1.12 H new ATOM 0 HB3 ARG A 83 69.878 -5.636 6.274 1.00 1.12 H new ATOM 0 HG2 ARG A 83 71.964 -4.940 7.524 1.00 1.21 H new ATOM 0 HG3 ARG A 83 72.284 -3.741 6.287 1.00 1.21 H new ATOM 0 HD2 ARG A 83 71.095 -2.544 8.030 1.00 1.42 H new ATOM 0 HD3 ARG A 83 69.900 -2.801 6.774 1.00 1.42 H new ATOM 0 HE ARG A 83 68.723 -4.164 8.357 1.00 1.54 H new ATOM 0 HH11 ARG A 83 71.422 -3.334 10.053 1.00 2.73 H new ATOM 0 HH12 ARG A 83 71.682 -4.895 10.839 1.00 2.73 H new ATOM 0 HH21 ARG A 83 69.393 -6.580 8.802 1.00 1.93 H new ATOM 0 HH22 ARG A 83 70.543 -6.717 10.137 1.00 1.93 H new ATOM 1279 N CYS A 84 70.179 -7.357 3.614 1.00 1.21 N ATOM 1280 CA CYS A 84 69.405 -8.547 3.160 1.00 1.46 C ATOM 1281 C CYS A 84 70.288 -9.441 2.286 1.00 1.52 C ATOM 1282 O CYS A 84 70.215 -10.652 2.345 1.00 1.97 O ATOM 1283 CB CYS A 84 68.244 -7.977 2.344 1.00 1.72 C ATOM 1284 SG CYS A 84 67.333 -9.332 1.564 1.00 2.58 S ATOM 0 H CYS A 84 70.124 -6.544 3.000 1.00 1.21 H new ATOM 0 HA CYS A 84 69.054 -9.158 3.992 1.00 1.46 H new ATOM 0 HB2 CYS A 84 67.580 -7.402 2.989 1.00 1.72 H new ATOM 0 HB3 CYS A 84 68.621 -7.293 1.584 1.00 1.72 H new ATOM 0 HG CYS A 84 66.345 -8.848 0.872 1.00 2.58 H new ATOM 1290 N MET A 85 71.125 -8.851 1.478 1.00 1.31 N ATOM 1291 CA MET A 85 72.018 -9.663 0.601 1.00 1.51 C ATOM 1292 C MET A 85 73.473 -9.224 0.788 1.00 1.66 C ATOM 1293 O MET A 85 74.101 -8.719 -0.121 1.00 2.46 O ATOM 1294 CB MET A 85 71.548 -9.372 -0.825 1.00 1.47 C ATOM 1295 CG MET A 85 71.563 -7.862 -1.070 1.00 1.57 C ATOM 1296 SD MET A 85 72.638 -7.488 -2.477 1.00 1.89 S ATOM 1297 CE MET A 85 73.380 -5.982 -1.802 1.00 1.57 C ATOM 0 H MET A 85 71.230 -7.841 1.386 1.00 1.31 H new ATOM 0 HA MET A 85 71.972 -10.727 0.833 1.00 1.51 H new ATOM 0 HB2 MET A 85 72.197 -9.874 -1.543 1.00 1.47 H new ATOM 0 HB3 MET A 85 70.543 -9.765 -0.975 1.00 1.47 H new ATOM 0 HG2 MET A 85 70.552 -7.505 -1.266 1.00 1.57 H new ATOM 0 HG3 MET A 85 71.917 -7.342 -0.180 1.00 1.57 H new ATOM 0 HE1 MET A 85 73.332 -5.187 -2.547 1.00 1.57 H new ATOM 0 HE2 MET A 85 72.835 -5.676 -0.909 1.00 1.57 H new ATOM 0 HE3 MET A 85 74.421 -6.174 -1.543 1.00 1.57 H new