USER MOD reduce.3.24.130724 H: found=0, std=0, add=609, rem=0, adj=16 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 60 MET CE :methyl 143:sc= -0.639 (180deg=-2.84!) USER MOD Set 1.2: A 84 CYS SG : rot 180:sc= 0 USER MOD Set 2.1: A 69 SER OG : rot -56:sc= -0.214 USER MOD Set 2.2: A 71 THR OG1 : rot 180:sc= 0.0664 USER MOD Set 3.1: A 45 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 3.2: A 81 MET CE :methyl -162:sc= -6.18! (180deg=-6.84!) USER MOD Set 4.1: A 38 THR OG1 : rot -170:sc= -0.364 USER MOD Set 4.2: A 58 GLN : amide:sc= -1.4! C(o=-1.8!,f=-4!) USER MOD Set 5.1: A 13 THR OG1 : rot 180:sc= -2.07! USER MOD Set 5.2: A 16 GLN : amide:sc= -2.08 K(o=-4.1,f=-5.2!) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 151:sc= -0.0223 (180deg=-0.358) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 ASN : amide:sc= -0.204 K(o=-0.2,f=-1.3) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 CYS SG : rot 180:sc= -0.671 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ -143:sc= -0.111 (180deg=-0.811) USER MOD Single : A 47 MET CE :methyl -153:sc= -0.0982 (180deg=-1.83!) USER MOD Single : A 50 GLN : amide:sc= -0.669 K(o=-0.67,f=-4.6!) USER MOD Single : A 51 ASN : amide:sc= -0.872 K(o=-0.87,f=-3.2!) USER MOD Single : A 53 THR OG1 : rot -164:sc= -0.69 USER MOD Single : A 80 MET CE :methyl 174:sc= -3.33! (180deg=-3.48!) USER MOD Single : A 85 MET CE :methyl -130:sc= -0.654 (180deg=-3.78!) USER MOD ----------------------------------------------------------------- ATOM 63 N TYR A 5 78.107 -3.432 9.317 1.00 1.29 N ATOM 64 CA TYR A 5 77.440 -3.314 7.988 1.00 1.15 C ATOM 65 C TYR A 5 77.884 -2.028 7.285 1.00 1.04 C ATOM 66 O TYR A 5 78.104 -2.008 6.090 1.00 1.02 O ATOM 67 CB TYR A 5 75.943 -3.271 8.297 1.00 1.16 C ATOM 68 CG TYR A 5 75.409 -4.680 8.394 1.00 1.39 C ATOM 69 CD1 TYR A 5 75.526 -5.391 9.593 1.00 1.97 C ATOM 70 CD2 TYR A 5 74.796 -5.274 7.284 1.00 1.89 C ATOM 71 CE1 TYR A 5 75.031 -6.699 9.683 1.00 2.21 C ATOM 72 CE2 TYR A 5 74.301 -6.580 7.374 1.00 2.12 C ATOM 73 CZ TYR A 5 74.419 -7.293 8.573 1.00 1.97 C ATOM 74 OH TYR A 5 73.931 -8.581 8.661 1.00 2.28 O ATOM 0 HA TYR A 5 77.693 -4.140 7.324 1.00 1.15 H new ATOM 0 HB2 TYR A 5 75.769 -2.739 9.233 1.00 1.16 H new ATOM 0 HB3 TYR A 5 75.415 -2.723 7.516 1.00 1.16 H new ATOM 0 HD1 TYR A 5 75.998 -4.932 10.449 1.00 1.97 H new ATOM 0 HD2 TYR A 5 74.705 -4.725 6.359 1.00 1.89 H new ATOM 0 HE1 TYR A 5 75.122 -7.248 10.608 1.00 2.21 H new ATOM 0 HE2 TYR A 5 73.828 -7.038 6.518 1.00 2.12 H new ATOM 0 HH TYR A 5 73.537 -8.841 7.802 1.00 2.28 H new ATOM 84 N LYS A 6 78.018 -0.955 8.015 1.00 1.08 N ATOM 85 CA LYS A 6 78.451 0.323 7.383 1.00 1.15 C ATOM 86 C LYS A 6 79.700 0.087 6.530 1.00 1.34 C ATOM 87 O LYS A 6 79.942 0.777 5.559 1.00 1.48 O ATOM 88 CB LYS A 6 78.768 1.259 8.552 1.00 1.28 C ATOM 89 CG LYS A 6 77.466 1.810 9.135 1.00 1.93 C ATOM 90 CD LYS A 6 77.133 3.145 8.466 1.00 2.17 C ATOM 91 CE LYS A 6 77.050 4.244 9.528 1.00 3.13 C ATOM 92 NZ LYS A 6 78.447 4.410 10.020 1.00 3.45 N ATOM 0 H LYS A 6 77.847 -0.908 9.019 1.00 1.08 H new ATOM 0 HA LYS A 6 77.688 0.740 6.726 1.00 1.15 H new ATOM 0 HB2 LYS A 6 79.324 0.722 9.321 1.00 1.28 H new ATOM 0 HB3 LYS A 6 79.402 2.078 8.213 1.00 1.28 H new ATOM 0 HG2 LYS A 6 76.655 1.099 8.977 1.00 1.93 H new ATOM 0 HG3 LYS A 6 77.566 1.945 10.212 1.00 1.93 H new ATOM 0 HD2 LYS A 6 77.896 3.394 7.729 1.00 2.17 H new ATOM 0 HD3 LYS A 6 76.186 3.069 7.931 1.00 2.17 H new ATOM 0 HE2 LYS A 6 76.667 5.173 9.106 1.00 3.13 H new ATOM 0 HE3 LYS A 6 76.377 3.961 10.338 1.00 3.13 H new ATOM 0 HZ1 LYS A 6 78.588 5.389 10.341 1.00 3.45 H new ATOM 0 HZ2 LYS A 6 78.616 3.758 10.813 1.00 3.45 H new ATOM 0 HZ3 LYS A 6 79.114 4.198 9.250 1.00 3.45 H new ATOM 106 N ALA A 7 80.493 -0.887 6.885 1.00 1.45 N ATOM 107 CA ALA A 7 81.725 -1.173 6.097 1.00 1.74 C ATOM 108 C ALA A 7 81.364 -1.879 4.788 1.00 1.74 C ATOM 109 O ALA A 7 82.075 -1.788 3.807 1.00 1.92 O ATOM 110 CB ALA A 7 82.558 -2.093 6.991 1.00 1.95 C ATOM 0 H ALA A 7 80.340 -1.498 7.688 1.00 1.45 H new ATOM 0 HA ALA A 7 82.265 -0.265 5.828 1.00 1.74 H new ATOM 0 HB1 ALA A 7 83.486 -2.352 6.482 1.00 1.95 H new ATOM 0 HB2 ALA A 7 82.787 -1.582 7.926 1.00 1.95 H new ATOM 0 HB3 ALA A 7 81.995 -3.002 7.203 1.00 1.95 H new ATOM 116 N ALA A 8 80.263 -2.579 4.765 1.00 1.60 N ATOM 117 CA ALA A 8 79.858 -3.289 3.518 1.00 1.68 C ATOM 118 C ALA A 8 79.420 -2.279 2.454 1.00 1.49 C ATOM 119 O ALA A 8 79.952 -2.242 1.363 1.00 1.62 O ATOM 120 CB ALA A 8 78.683 -4.176 3.932 1.00 1.71 C ATOM 0 H ALA A 8 79.627 -2.690 5.555 1.00 1.60 H new ATOM 0 HA ALA A 8 80.675 -3.869 3.088 1.00 1.68 H new ATOM 0 HB1 ALA A 8 78.326 -4.734 3.067 1.00 1.71 H new ATOM 0 HB2 ALA A 8 79.008 -4.873 4.704 1.00 1.71 H new ATOM 0 HB3 ALA A 8 77.877 -3.554 4.321 1.00 1.71 H new ATOM 126 N VAL A 9 78.453 -1.459 2.764 1.00 1.25 N ATOM 127 CA VAL A 9 77.981 -0.452 1.771 1.00 1.20 C ATOM 128 C VAL A 9 79.171 0.306 1.177 1.00 1.40 C ATOM 129 O VAL A 9 79.173 0.666 0.017 1.00 1.41 O ATOM 130 CB VAL A 9 77.088 0.499 2.568 1.00 1.13 C ATOM 131 CG1 VAL A 9 76.773 1.733 1.720 1.00 1.83 C ATOM 132 CG2 VAL A 9 75.783 -0.213 2.936 1.00 1.52 C ATOM 0 H VAL A 9 77.969 -1.443 3.662 1.00 1.25 H new ATOM 0 HA VAL A 9 77.450 -0.912 0.938 1.00 1.20 H new ATOM 0 HB VAL A 9 77.604 0.805 3.478 1.00 1.13 H new ATOM 0 HG11 VAL A 9 76.136 2.412 2.288 1.00 1.83 H new ATOM 0 HG12 VAL A 9 77.701 2.241 1.457 1.00 1.83 H new ATOM 0 HG13 VAL A 9 76.257 1.427 0.810 1.00 1.83 H new ATOM 0 HG21 VAL A 9 75.146 0.465 3.504 1.00 1.52 H new ATOM 0 HG22 VAL A 9 75.266 -0.519 2.026 1.00 1.52 H new ATOM 0 HG23 VAL A 9 76.006 -1.093 3.540 1.00 1.52 H new ATOM 142 N GLU A 10 80.183 0.553 1.964 1.00 1.64 N ATOM 143 CA GLU A 10 81.370 1.292 1.445 1.00 1.94 C ATOM 144 C GLU A 10 82.174 0.407 0.489 1.00 1.97 C ATOM 145 O GLU A 10 83.002 0.883 -0.262 1.00 2.19 O ATOM 146 CB GLU A 10 82.197 1.630 2.684 1.00 2.23 C ATOM 147 CG GLU A 10 81.448 2.659 3.534 1.00 2.75 C ATOM 148 CD GLU A 10 82.437 3.383 4.448 1.00 3.11 C ATOM 149 OE1 GLU A 10 82.684 2.885 5.534 1.00 3.35 O ATOM 150 OE2 GLU A 10 82.932 4.424 4.047 1.00 3.61 O ATOM 0 H GLU A 10 80.239 0.275 2.944 1.00 1.64 H new ATOM 0 HA GLU A 10 81.087 2.184 0.886 1.00 1.94 H new ATOM 0 HB2 GLU A 10 82.383 0.728 3.267 1.00 2.23 H new ATOM 0 HB3 GLU A 10 83.169 2.025 2.389 1.00 2.23 H new ATOM 0 HG2 GLU A 10 80.939 3.377 2.890 1.00 2.75 H new ATOM 0 HG3 GLU A 10 80.681 2.165 4.130 1.00 2.75 H new ATOM 157 N GLN A 11 81.940 -0.877 0.511 1.00 1.87 N ATOM 158 CA GLN A 11 82.698 -1.785 -0.398 1.00 2.00 C ATOM 159 C GLN A 11 82.039 -1.823 -1.779 1.00 1.46 C ATOM 160 O GLN A 11 82.597 -2.334 -2.730 1.00 1.69 O ATOM 161 CB GLN A 11 82.630 -3.160 0.268 1.00 2.54 C ATOM 162 CG GLN A 11 84.015 -3.539 0.798 1.00 3.27 C ATOM 163 CD GLN A 11 83.864 -4.376 2.070 1.00 3.83 C ATOM 164 OE1 GLN A 11 83.294 -5.448 2.042 1.00 4.41 O ATOM 165 NE2 GLN A 11 84.357 -3.929 3.193 1.00 3.95 N ATOM 0 H GLN A 11 81.259 -1.336 1.117 1.00 1.87 H new ATOM 0 HA GLN A 11 83.726 -1.455 -0.547 1.00 2.00 H new ATOM 0 HB2 GLN A 11 81.908 -3.145 1.084 1.00 2.54 H new ATOM 0 HB3 GLN A 11 82.286 -3.906 -0.448 1.00 2.54 H new ATOM 0 HG2 GLN A 11 84.563 -4.102 0.043 1.00 3.27 H new ATOM 0 HG3 GLN A 11 84.594 -2.640 1.008 1.00 3.27 H new ATOM 0 HE21 GLN A 11 84.836 -3.029 3.217 1.00 3.95 H new ATOM 0 HE22 GLN A 11 84.263 -4.480 4.046 1.00 3.95 H new ATOM 174 N LEU A 12 80.855 -1.286 -1.898 1.00 1.14 N ATOM 175 CA LEU A 12 80.164 -1.293 -3.220 1.00 1.23 C ATOM 176 C LEU A 12 81.040 -0.615 -4.277 1.00 1.75 C ATOM 177 O LEU A 12 81.776 0.307 -3.988 1.00 2.52 O ATOM 178 CB LEU A 12 78.879 -0.495 -2.999 1.00 1.10 C ATOM 179 CG LEU A 12 78.013 -1.201 -1.954 1.00 1.16 C ATOM 180 CD1 LEU A 12 76.862 -0.282 -1.541 1.00 1.74 C ATOM 181 CD2 LEU A 12 77.447 -2.493 -2.548 1.00 1.62 C ATOM 0 H LEU A 12 80.337 -0.844 -1.139 1.00 1.14 H new ATOM 0 HA LEU A 12 79.961 -2.303 -3.575 1.00 1.23 H new ATOM 0 HB2 LEU A 12 79.118 0.515 -2.666 1.00 1.10 H new ATOM 0 HB3 LEU A 12 78.331 -0.400 -3.937 1.00 1.10 H new ATOM 0 HG LEU A 12 78.620 -1.439 -1.080 1.00 1.16 H new ATOM 0 HD11 LEU A 12 76.244 -0.784 -0.796 1.00 1.74 H new ATOM 0 HD12 LEU A 12 77.265 0.638 -1.117 1.00 1.74 H new ATOM 0 HD13 LEU A 12 76.255 -0.044 -2.415 1.00 1.74 H new ATOM 0 HD21 LEU A 12 76.830 -2.996 -1.803 1.00 1.62 H new ATOM 0 HD22 LEU A 12 76.840 -2.256 -3.422 1.00 1.62 H new ATOM 0 HD23 LEU A 12 78.267 -3.148 -2.842 1.00 1.62 H new ATOM 193 N THR A 13 80.967 -1.065 -5.499 1.00 1.74 N ATOM 194 CA THR A 13 81.796 -0.445 -6.573 1.00 2.37 C ATOM 195 C THR A 13 81.092 0.794 -7.134 1.00 2.28 C ATOM 196 O THR A 13 79.881 0.874 -7.157 1.00 1.84 O ATOM 197 CB THR A 13 81.927 -1.524 -7.649 1.00 2.87 C ATOM 198 OG1 THR A 13 80.632 -1.957 -8.042 1.00 2.80 O ATOM 199 CG2 THR A 13 82.717 -2.710 -7.093 1.00 3.47 C ATOM 0 H THR A 13 80.370 -1.835 -5.801 1.00 1.74 H new ATOM 0 HA THR A 13 82.769 -0.118 -6.207 1.00 2.37 H new ATOM 0 HB THR A 13 82.452 -1.115 -8.512 1.00 2.87 H new ATOM 0 HG1 THR A 13 80.714 -2.647 -8.733 1.00 2.80 H new ATOM 0 HG21 THR A 13 82.809 -3.478 -7.861 1.00 3.47 H new ATOM 0 HG22 THR A 13 83.710 -2.377 -6.792 1.00 3.47 H new ATOM 0 HG23 THR A 13 82.195 -3.122 -6.229 1.00 3.47 H new ATOM 207 N GLU A 14 81.844 1.761 -7.585 1.00 2.79 N ATOM 208 CA GLU A 14 81.218 2.994 -8.142 1.00 2.85 C ATOM 209 C GLU A 14 80.109 2.629 -9.133 1.00 2.54 C ATOM 210 O GLU A 14 78.984 3.071 -9.013 1.00 2.21 O ATOM 211 CB GLU A 14 82.355 3.725 -8.857 1.00 3.57 C ATOM 212 CG GLU A 14 82.093 5.231 -8.824 1.00 3.91 C ATOM 213 CD GLU A 14 81.800 5.729 -10.241 1.00 4.24 C ATOM 214 OE1 GLU A 14 81.573 4.897 -11.105 1.00 4.66 O ATOM 215 OE2 GLU A 14 81.805 6.933 -10.437 1.00 4.48 O ATOM 0 H GLU A 14 82.864 1.751 -7.592 1.00 2.79 H new ATOM 0 HA GLU A 14 80.759 3.608 -7.367 1.00 2.85 H new ATOM 0 HB2 GLU A 14 83.306 3.500 -8.375 1.00 3.57 H new ATOM 0 HB3 GLU A 14 82.431 3.381 -9.888 1.00 3.57 H new ATOM 0 HG2 GLU A 14 81.250 5.450 -8.169 1.00 3.91 H new ATOM 0 HG3 GLU A 14 82.958 5.753 -8.415 1.00 3.91 H new ATOM 222 N GLU A 15 80.420 1.828 -10.116 1.00 2.73 N ATOM 223 CA GLU A 15 79.387 1.438 -11.120 1.00 2.59 C ATOM 224 C GLU A 15 78.186 0.787 -10.427 1.00 2.19 C ATOM 225 O GLU A 15 77.094 0.757 -10.957 1.00 2.08 O ATOM 226 CB GLU A 15 80.085 0.433 -12.037 1.00 3.01 C ATOM 227 CG GLU A 15 80.638 -0.724 -11.201 1.00 3.67 C ATOM 228 CD GLU A 15 80.173 -2.053 -11.799 1.00 4.32 C ATOM 229 OE1 GLU A 15 79.091 -2.492 -11.447 1.00 4.51 O ATOM 230 OE2 GLU A 15 80.908 -2.609 -12.599 1.00 4.98 O ATOM 0 H GLU A 15 81.345 1.426 -10.268 1.00 2.73 H new ATOM 0 HA GLU A 15 79.005 2.298 -11.670 1.00 2.59 H new ATOM 0 HB2 GLU A 15 79.383 0.055 -12.781 1.00 3.01 H new ATOM 0 HB3 GLU A 15 80.894 0.922 -12.581 1.00 3.01 H new ATOM 0 HG2 GLU A 15 81.727 -0.684 -11.180 1.00 3.67 H new ATOM 0 HG3 GLU A 15 80.296 -0.638 -10.170 1.00 3.67 H new ATOM 237 N GLN A 16 78.379 0.265 -9.246 1.00 2.04 N ATOM 238 CA GLN A 16 77.245 -0.385 -8.527 1.00 1.73 C ATOM 239 C GLN A 16 76.367 0.676 -7.856 1.00 1.35 C ATOM 240 O GLN A 16 75.299 1.003 -8.335 1.00 1.17 O ATOM 241 CB GLN A 16 77.902 -1.281 -7.476 1.00 1.74 C ATOM 242 CG GLN A 16 76.819 -1.990 -6.660 1.00 2.16 C ATOM 243 CD GLN A 16 77.399 -3.259 -6.034 1.00 2.30 C ATOM 244 OE1 GLN A 16 78.467 -3.703 -6.409 1.00 3.06 O ATOM 245 NE2 GLN A 16 76.738 -3.866 -5.087 1.00 2.19 N ATOM 0 H GLN A 16 79.270 0.260 -8.749 1.00 2.04 H new ATOM 0 HA GLN A 16 76.601 -0.952 -9.199 1.00 1.73 H new ATOM 0 HB2 GLN A 16 78.546 -2.015 -7.960 1.00 1.74 H new ATOM 0 HB3 GLN A 16 78.535 -0.685 -6.819 1.00 1.74 H new ATOM 0 HG2 GLN A 16 76.443 -1.327 -5.881 1.00 2.16 H new ATOM 0 HG3 GLN A 16 75.973 -2.241 -7.300 1.00 2.16 H new ATOM 0 HE21 GLN A 16 75.842 -3.494 -4.772 1.00 2.19 H new ATOM 0 HE22 GLN A 16 77.117 -4.712 -4.662 1.00 2.19 H new ATOM 254 N LYS A 17 76.806 1.214 -6.753 1.00 1.41 N ATOM 255 CA LYS A 17 75.994 2.252 -6.053 1.00 1.21 C ATOM 256 C LYS A 17 75.414 3.244 -7.064 1.00 1.08 C ATOM 257 O LYS A 17 74.362 3.814 -6.855 1.00 0.97 O ATOM 258 CB LYS A 17 76.976 2.957 -5.119 1.00 1.52 C ATOM 259 CG LYS A 17 77.936 3.820 -5.942 1.00 2.28 C ATOM 260 CD LYS A 17 79.263 3.961 -5.196 1.00 2.64 C ATOM 261 CE LYS A 17 79.741 5.412 -5.276 1.00 2.74 C ATOM 262 NZ LYS A 17 80.550 5.618 -4.043 1.00 2.91 N ATOM 0 H LYS A 17 77.692 0.981 -6.305 1.00 1.41 H new ATOM 0 HA LYS A 17 75.152 1.820 -5.513 1.00 1.21 H new ATOM 0 HB2 LYS A 17 76.434 3.577 -4.405 1.00 1.52 H new ATOM 0 HB3 LYS A 17 77.536 2.222 -4.541 1.00 1.52 H new ATOM 0 HG2 LYS A 17 78.102 3.367 -6.919 1.00 2.28 H new ATOM 0 HG3 LYS A 17 77.499 4.803 -6.117 1.00 2.28 H new ATOM 0 HD2 LYS A 17 79.140 3.664 -4.154 1.00 2.64 H new ATOM 0 HD3 LYS A 17 80.009 3.296 -5.631 1.00 2.64 H new ATOM 0 HE2 LYS A 17 80.337 5.583 -6.173 1.00 2.74 H new ATOM 0 HE3 LYS A 17 78.899 6.103 -5.316 1.00 2.74 H new ATOM 0 HZ1 LYS A 17 80.914 6.592 -4.025 1.00 2.91 H new ATOM 0 HZ2 LYS A 17 79.955 5.455 -3.206 1.00 2.91 H new ATOM 0 HZ3 LYS A 17 81.348 4.951 -4.036 1.00 2.91 H new ATOM 276 N ASN A 18 76.095 3.456 -8.155 1.00 1.19 N ATOM 277 CA ASN A 18 75.586 4.414 -9.179 1.00 1.13 C ATOM 278 C ASN A 18 74.276 3.900 -9.780 1.00 0.92 C ATOM 279 O ASN A 18 73.276 4.591 -9.798 1.00 0.77 O ATOM 280 CB ASN A 18 76.679 4.470 -10.246 1.00 1.38 C ATOM 281 CG ASN A 18 77.674 5.579 -9.900 1.00 1.81 C ATOM 282 OD1 ASN A 18 77.899 5.871 -8.742 1.00 1.98 O ATOM 283 ND2 ASN A 18 78.284 6.215 -10.862 1.00 2.51 N ATOM 0 H ASN A 18 76.982 3.008 -8.383 1.00 1.19 H new ATOM 0 HA ASN A 18 75.377 5.397 -8.757 1.00 1.13 H new ATOM 0 HB2 ASN A 18 77.193 3.511 -10.305 1.00 1.38 H new ATOM 0 HB3 ASN A 18 76.237 4.656 -11.225 1.00 1.38 H new ATOM 0 HD21 ASN A 18 78.949 6.956 -10.642 1.00 2.51 H new ATOM 0 HD22 ASN A 18 78.096 5.971 -11.834 1.00 2.51 H new ATOM 290 N GLU A 19 74.273 2.693 -10.274 1.00 1.02 N ATOM 291 CA GLU A 19 73.027 2.137 -10.875 1.00 0.98 C ATOM 292 C GLU A 19 71.841 2.359 -9.932 1.00 0.83 C ATOM 293 O GLU A 19 70.748 2.672 -10.358 1.00 0.82 O ATOM 294 CB GLU A 19 73.301 0.645 -11.054 1.00 1.25 C ATOM 295 CG GLU A 19 73.329 0.306 -12.546 1.00 1.54 C ATOM 296 CD GLU A 19 71.896 0.178 -13.068 1.00 2.01 C ATOM 297 OE1 GLU A 19 71.119 1.089 -12.837 1.00 2.60 O ATOM 298 OE2 GLU A 19 71.602 -0.829 -13.691 1.00 2.48 O ATOM 0 H GLU A 19 75.079 2.067 -10.288 1.00 1.02 H new ATOM 0 HA GLU A 19 72.775 2.618 -11.820 1.00 0.98 H new ATOM 0 HB2 GLU A 19 74.253 0.381 -10.593 1.00 1.25 H new ATOM 0 HB3 GLU A 19 72.530 0.060 -10.552 1.00 1.25 H new ATOM 0 HG2 GLU A 19 73.860 1.083 -13.096 1.00 1.54 H new ATOM 0 HG3 GLU A 19 73.871 -0.626 -12.708 1.00 1.54 H new ATOM 305 N PHE A 20 72.049 2.202 -8.653 1.00 0.83 N ATOM 306 CA PHE A 20 70.933 2.407 -7.687 1.00 0.78 C ATOM 307 C PHE A 20 70.572 3.892 -7.609 1.00 0.69 C ATOM 308 O PHE A 20 69.439 4.255 -7.360 1.00 0.74 O ATOM 309 CB PHE A 20 71.473 1.918 -6.343 1.00 0.94 C ATOM 310 CG PHE A 20 71.429 0.408 -6.299 1.00 1.20 C ATOM 311 CD1 PHE A 20 70.205 -0.251 -6.136 1.00 2.07 C ATOM 312 CD2 PHE A 20 72.613 -0.331 -6.418 1.00 1.96 C ATOM 313 CE1 PHE A 20 70.164 -1.649 -6.092 1.00 2.93 C ATOM 314 CE2 PHE A 20 72.571 -1.730 -6.374 1.00 2.88 C ATOM 315 CZ PHE A 20 71.347 -2.389 -6.211 1.00 3.19 C ATOM 0 H PHE A 20 72.942 1.941 -8.236 1.00 0.83 H new ATOM 0 HA PHE A 20 70.030 1.872 -7.981 1.00 0.78 H new ATOM 0 HB2 PHE A 20 72.496 2.266 -6.202 1.00 0.94 H new ATOM 0 HB3 PHE A 20 70.880 2.333 -5.528 1.00 0.94 H new ATOM 0 HD1 PHE A 20 69.292 0.319 -6.044 1.00 2.07 H new ATOM 0 HD2 PHE A 20 73.557 0.178 -6.544 1.00 1.96 H new ATOM 0 HE1 PHE A 20 69.220 -2.158 -5.966 1.00 2.93 H new ATOM 0 HE2 PHE A 20 73.483 -2.301 -6.466 1.00 2.88 H new ATOM 0 HZ PHE A 20 71.315 -3.468 -6.177 1.00 3.19 H new ATOM 325 N LYS A 21 71.528 4.754 -7.822 1.00 0.73 N ATOM 326 CA LYS A 21 71.244 6.215 -7.760 1.00 0.83 C ATOM 327 C LYS A 21 70.092 6.571 -8.704 1.00 0.81 C ATOM 328 O LYS A 21 69.143 7.225 -8.322 1.00 0.97 O ATOM 329 CB LYS A 21 72.540 6.886 -8.217 1.00 1.00 C ATOM 330 CG LYS A 21 72.396 8.405 -8.109 1.00 1.37 C ATOM 331 CD LYS A 21 73.689 9.074 -8.579 1.00 1.81 C ATOM 332 CE LYS A 21 73.466 9.711 -9.953 1.00 2.52 C ATOM 333 NZ LYS A 21 73.769 11.156 -9.760 1.00 3.32 N ATOM 0 H LYS A 21 72.495 4.509 -8.037 1.00 0.73 H new ATOM 0 HA LYS A 21 70.946 6.538 -6.762 1.00 0.83 H new ATOM 0 HB2 LYS A 21 73.374 6.545 -7.604 1.00 1.00 H new ATOM 0 HB3 LYS A 21 72.765 6.604 -9.246 1.00 1.00 H new ATOM 0 HG2 LYS A 21 71.557 8.746 -8.715 1.00 1.37 H new ATOM 0 HG3 LYS A 21 72.181 8.688 -7.079 1.00 1.37 H new ATOM 0 HD2 LYS A 21 74.000 9.833 -7.861 1.00 1.81 H new ATOM 0 HD3 LYS A 21 74.492 8.339 -8.633 1.00 1.81 H new ATOM 0 HE2 LYS A 21 74.119 9.268 -10.705 1.00 2.52 H new ATOM 0 HE3 LYS A 21 72.441 9.565 -10.295 1.00 2.52 H new ATOM 0 HZ1 LYS A 21 73.639 11.661 -10.660 1.00 3.32 H new ATOM 0 HZ2 LYS A 21 73.127 11.553 -9.044 1.00 3.32 H new ATOM 0 HZ3 LYS A 21 74.753 11.265 -9.441 1.00 3.32 H new ATOM 347 N ALA A 22 70.169 6.145 -9.935 1.00 0.78 N ATOM 348 CA ALA A 22 69.079 6.460 -10.903 1.00 0.87 C ATOM 349 C ALA A 22 67.723 6.035 -10.332 1.00 0.81 C ATOM 350 O ALA A 22 66.876 6.856 -10.040 1.00 0.83 O ATOM 351 CB ALA A 22 69.412 5.647 -12.154 1.00 0.97 C ATOM 0 H ALA A 22 70.939 5.593 -10.313 1.00 0.78 H new ATOM 0 HA ALA A 22 69.013 7.527 -11.116 1.00 0.87 H new ATOM 0 HB1 ALA A 22 68.653 5.825 -12.916 1.00 0.97 H new ATOM 0 HB2 ALA A 22 70.387 5.949 -12.535 1.00 0.97 H new ATOM 0 HB3 ALA A 22 69.433 4.586 -11.904 1.00 0.97 H new ATOM 357 N ALA A 23 67.511 4.757 -10.170 1.00 0.80 N ATOM 358 CA ALA A 23 66.210 4.280 -9.618 1.00 0.81 C ATOM 359 C ALA A 23 65.931 4.951 -8.269 1.00 0.74 C ATOM 360 O ALA A 23 64.811 5.316 -7.968 1.00 0.77 O ATOM 361 CB ALA A 23 66.384 2.772 -9.443 1.00 0.89 C ATOM 0 H ALA A 23 68.182 4.023 -10.396 1.00 0.80 H new ATOM 0 HA ALA A 23 65.370 4.519 -10.271 1.00 0.81 H new ATOM 0 HB1 ALA A 23 65.466 2.344 -9.039 1.00 0.89 H new ATOM 0 HB2 ALA A 23 66.602 2.316 -10.409 1.00 0.89 H new ATOM 0 HB3 ALA A 23 67.208 2.578 -8.756 1.00 0.89 H new ATOM 367 N PHE A 24 66.939 5.115 -7.456 1.00 0.71 N ATOM 368 CA PHE A 24 66.729 5.761 -6.129 1.00 0.72 C ATOM 369 C PHE A 24 65.985 7.088 -6.298 1.00 0.71 C ATOM 370 O PHE A 24 65.081 7.404 -5.550 1.00 0.73 O ATOM 371 CB PHE A 24 68.137 6.000 -5.580 1.00 0.82 C ATOM 372 CG PHE A 24 68.073 6.968 -4.422 1.00 1.04 C ATOM 373 CD1 PHE A 24 67.861 6.492 -3.123 1.00 1.81 C ATOM 374 CD2 PHE A 24 68.227 8.342 -4.648 1.00 1.51 C ATOM 375 CE1 PHE A 24 67.803 7.388 -2.050 1.00 2.09 C ATOM 376 CE2 PHE A 24 68.169 9.238 -3.573 1.00 1.88 C ATOM 377 CZ PHE A 24 67.958 8.761 -2.275 1.00 1.85 C ATOM 0 H PHE A 24 67.898 4.830 -7.653 1.00 0.71 H new ATOM 0 HA PHE A 24 66.129 5.145 -5.459 1.00 0.72 H new ATOM 0 HB2 PHE A 24 68.576 5.057 -5.255 1.00 0.82 H new ATOM 0 HB3 PHE A 24 68.781 6.398 -6.364 1.00 0.82 H new ATOM 0 HD1 PHE A 24 67.742 5.433 -2.949 1.00 1.81 H new ATOM 0 HD2 PHE A 24 68.390 8.710 -5.650 1.00 1.51 H new ATOM 0 HE1 PHE A 24 67.639 7.020 -1.048 1.00 2.09 H new ATOM 0 HE2 PHE A 24 68.287 10.297 -3.746 1.00 1.88 H new ATOM 0 HZ PHE A 24 67.915 9.452 -1.446 1.00 1.85 H new ATOM 387 N ASP A 25 66.359 7.868 -7.275 1.00 0.81 N ATOM 388 CA ASP A 25 65.675 9.175 -7.491 1.00 0.97 C ATOM 389 C ASP A 25 64.259 8.956 -8.034 1.00 1.04 C ATOM 390 O ASP A 25 63.432 9.846 -8.008 1.00 1.23 O ATOM 391 CB ASP A 25 66.536 9.905 -8.524 1.00 1.18 C ATOM 392 CG ASP A 25 67.278 11.062 -7.850 1.00 1.57 C ATOM 393 OD1 ASP A 25 67.089 11.252 -6.660 1.00 1.98 O ATOM 394 OD2 ASP A 25 68.024 11.740 -8.538 1.00 2.18 O ATOM 0 H ASP A 25 67.109 7.657 -7.933 1.00 0.81 H new ATOM 0 HA ASP A 25 65.573 9.742 -6.566 1.00 0.97 H new ATOM 0 HB2 ASP A 25 67.250 9.213 -8.971 1.00 1.18 H new ATOM 0 HB3 ASP A 25 65.910 10.283 -9.332 1.00 1.18 H new ATOM 399 N ILE A 26 63.975 7.784 -8.530 1.00 0.99 N ATOM 400 CA ILE A 26 62.616 7.517 -9.078 1.00 1.18 C ATOM 401 C ILE A 26 61.642 7.150 -7.953 1.00 1.09 C ATOM 402 O ILE A 26 60.444 7.288 -8.090 1.00 1.23 O ATOM 403 CB ILE A 26 62.802 6.343 -10.032 1.00 1.38 C ATOM 404 CG1 ILE A 26 63.787 6.751 -11.137 1.00 1.55 C ATOM 405 CG2 ILE A 26 61.449 5.976 -10.644 1.00 1.60 C ATOM 406 CD1 ILE A 26 63.619 5.838 -12.352 1.00 1.61 C ATOM 0 H ILE A 26 64.625 7.000 -8.580 1.00 0.99 H new ATOM 0 HA ILE A 26 62.197 8.390 -9.578 1.00 1.18 H new ATOM 0 HB ILE A 26 63.198 5.480 -9.497 1.00 1.38 H new ATOM 0 HG12 ILE A 26 63.614 7.788 -11.425 1.00 1.55 H new ATOM 0 HG13 ILE A 26 64.810 6.690 -10.765 1.00 1.55 H new ATOM 0 HG21 ILE A 26 61.575 5.137 -11.328 1.00 1.60 H new ATOM 0 HG22 ILE A 26 60.755 5.698 -9.851 1.00 1.60 H new ATOM 0 HG23 ILE A 26 61.052 6.832 -11.190 1.00 1.60 H new ATOM 0 HD11 ILE A 26 64.322 6.135 -13.130 1.00 1.61 H new ATOM 0 HD12 ILE A 26 63.815 4.806 -12.061 1.00 1.61 H new ATOM 0 HD13 ILE A 26 62.601 5.921 -12.732 1.00 1.61 H new ATOM 418 N PHE A 27 62.145 6.683 -6.842 1.00 0.94 N ATOM 419 CA PHE A 27 61.241 6.309 -5.718 1.00 0.95 C ATOM 420 C PHE A 27 60.945 7.534 -4.847 1.00 0.79 C ATOM 421 O PHE A 27 59.966 7.576 -4.129 1.00 0.87 O ATOM 422 CB PHE A 27 62.014 5.258 -4.921 1.00 1.05 C ATOM 423 CG PHE A 27 62.559 4.213 -5.864 1.00 1.28 C ATOM 424 CD1 PHE A 27 61.717 3.621 -6.813 1.00 1.67 C ATOM 425 CD2 PHE A 27 63.904 3.837 -5.789 1.00 1.97 C ATOM 426 CE1 PHE A 27 62.222 2.651 -7.687 1.00 1.91 C ATOM 427 CE2 PHE A 27 64.410 2.868 -6.665 1.00 2.24 C ATOM 428 CZ PHE A 27 63.568 2.275 -7.613 1.00 1.91 C ATOM 0 H PHE A 27 63.140 6.545 -6.665 1.00 0.94 H new ATOM 0 HA PHE A 27 60.281 5.930 -6.068 1.00 0.95 H new ATOM 0 HB2 PHE A 27 62.830 5.729 -4.372 1.00 1.05 H new ATOM 0 HB3 PHE A 27 61.361 4.792 -4.183 1.00 1.05 H new ATOM 0 HD1 PHE A 27 60.679 3.912 -6.871 1.00 1.67 H new ATOM 0 HD2 PHE A 27 64.552 4.294 -5.056 1.00 1.97 H new ATOM 0 HE1 PHE A 27 61.573 2.193 -8.418 1.00 1.91 H new ATOM 0 HE2 PHE A 27 65.449 2.579 -6.609 1.00 2.24 H new ATOM 0 HZ PHE A 27 63.957 1.527 -8.288 1.00 1.91 H new ATOM 438 N VAL A 28 61.784 8.533 -4.907 1.00 0.76 N ATOM 439 CA VAL A 28 61.552 9.751 -4.084 1.00 0.78 C ATOM 440 C VAL A 28 60.580 10.695 -4.798 1.00 0.97 C ATOM 441 O VAL A 28 60.413 11.835 -4.414 1.00 1.39 O ATOM 442 CB VAL A 28 62.930 10.396 -3.954 1.00 0.77 C ATOM 443 CG1 VAL A 28 63.875 9.442 -3.223 1.00 1.33 C ATOM 444 CG2 VAL A 28 63.485 10.696 -5.348 1.00 1.34 C ATOM 0 H VAL A 28 62.620 8.557 -5.491 1.00 0.76 H new ATOM 0 HA VAL A 28 61.112 9.522 -3.113 1.00 0.78 H new ATOM 0 HB VAL A 28 62.844 11.324 -3.389 1.00 0.77 H new ATOM 0 HG11 VAL A 28 64.858 9.903 -3.131 1.00 1.33 H new ATOM 0 HG12 VAL A 28 63.480 9.228 -2.230 1.00 1.33 H new ATOM 0 HG13 VAL A 28 63.962 8.513 -3.786 1.00 1.33 H new ATOM 0 HG21 VAL A 28 64.469 11.157 -5.257 1.00 1.34 H new ATOM 0 HG22 VAL A 28 63.570 9.768 -5.913 1.00 1.34 H new ATOM 0 HG23 VAL A 28 62.812 11.378 -5.869 1.00 1.34 H new ATOM 454 N LEU A 29 59.940 10.230 -5.835 1.00 1.11 N ATOM 455 CA LEU A 29 58.981 11.103 -6.572 1.00 1.39 C ATOM 456 C LEU A 29 57.880 11.593 -5.627 1.00 1.56 C ATOM 457 O LEU A 29 56.809 11.024 -5.557 1.00 1.98 O ATOM 458 CB LEU A 29 58.392 10.209 -7.665 1.00 1.45 C ATOM 459 CG LEU A 29 59.126 10.464 -8.982 1.00 1.71 C ATOM 460 CD1 LEU A 29 58.781 11.862 -9.500 1.00 2.28 C ATOM 461 CD2 LEU A 29 60.636 10.367 -8.748 1.00 2.41 C ATOM 0 H LEU A 29 60.039 9.284 -6.204 1.00 1.11 H new ATOM 0 HA LEU A 29 59.462 11.989 -6.986 1.00 1.39 H new ATOM 0 HB2 LEU A 29 58.485 9.161 -7.382 1.00 1.45 H new ATOM 0 HB3 LEU A 29 57.328 10.414 -7.784 1.00 1.45 H new ATOM 0 HG LEU A 29 58.820 9.720 -9.718 1.00 1.71 H new ATOM 0 HD11 LEU A 29 59.305 12.042 -10.439 1.00 2.28 H new ATOM 0 HD12 LEU A 29 57.706 11.934 -9.665 1.00 2.28 H new ATOM 0 HD13 LEU A 29 59.086 12.608 -8.766 1.00 2.28 H new ATOM 0 HD21 LEU A 29 61.162 10.548 -9.685 1.00 2.41 H new ATOM 0 HD22 LEU A 29 60.939 11.112 -8.012 1.00 2.41 H new ATOM 0 HD23 LEU A 29 60.884 9.372 -8.380 1.00 2.41 H new ATOM 473 N GLY A 30 58.135 12.648 -4.901 1.00 1.92 N ATOM 474 CA GLY A 30 57.104 13.174 -3.963 1.00 2.16 C ATOM 475 C GLY A 30 57.752 13.487 -2.613 1.00 1.95 C ATOM 476 O GLY A 30 57.185 14.173 -1.785 1.00 2.01 O ATOM 0 H GLY A 30 59.013 13.168 -4.917 1.00 1.92 H new ATOM 0 HA2 GLY A 30 56.647 14.073 -4.376 1.00 2.16 H new ATOM 0 HA3 GLY A 30 56.307 12.442 -3.834 1.00 2.16 H new ATOM 480 N ALA A 31 58.936 12.987 -2.381 1.00 1.94 N ATOM 481 CA ALA A 31 59.617 13.257 -1.083 1.00 1.87 C ATOM 482 C ALA A 31 59.928 14.750 -0.950 1.00 2.03 C ATOM 483 O ALA A 31 59.952 15.479 -1.922 1.00 2.28 O ATOM 484 CB ALA A 31 60.912 12.445 -1.139 1.00 1.50 C ATOM 0 H ALA A 31 59.460 12.404 -3.034 1.00 1.94 H new ATOM 0 HA ALA A 31 58.999 12.983 -0.228 1.00 1.87 H new ATOM 0 HB1 ALA A 31 61.473 12.591 -0.216 1.00 1.50 H new ATOM 0 HB2 ALA A 31 60.674 11.388 -1.256 1.00 1.50 H new ATOM 0 HB3 ALA A 31 61.513 12.777 -1.985 1.00 1.50 H new ATOM 490 N GLU A 32 60.166 15.210 0.247 1.00 2.22 N ATOM 491 CA GLU A 32 60.474 16.656 0.443 1.00 2.52 C ATOM 492 C GLU A 32 61.989 16.875 0.464 1.00 2.19 C ATOM 493 O GLU A 32 62.477 17.937 0.127 1.00 2.44 O ATOM 494 CB GLU A 32 59.861 17.011 1.797 1.00 3.02 C ATOM 495 CG GLU A 32 58.397 16.565 1.831 1.00 3.65 C ATOM 496 CD GLU A 32 57.688 17.044 0.562 1.00 4.03 C ATOM 497 OE1 GLU A 32 57.782 18.223 0.264 1.00 4.34 O ATOM 498 OE2 GLU A 32 57.061 16.224 -0.087 1.00 4.40 O ATOM 0 H GLU A 32 60.161 14.648 1.098 1.00 2.22 H new ATOM 0 HA GLU A 32 60.075 17.277 -0.359 1.00 2.52 H new ATOM 0 HB2 GLU A 32 60.418 16.526 2.598 1.00 3.02 H new ATOM 0 HB3 GLU A 32 59.928 18.085 1.968 1.00 3.02 H new ATOM 0 HG2 GLU A 32 58.338 15.479 1.905 1.00 3.65 H new ATOM 0 HG3 GLU A 32 57.902 16.972 2.713 1.00 3.65 H new ATOM 505 N ASP A 33 62.737 15.880 0.854 1.00 1.88 N ATOM 506 CA ASP A 33 64.220 16.033 0.895 1.00 1.82 C ATOM 507 C ASP A 33 64.877 15.090 -0.116 1.00 1.49 C ATOM 508 O ASP A 33 66.078 14.906 -0.119 1.00 1.70 O ATOM 509 CB ASP A 33 64.617 15.651 2.322 1.00 2.02 C ATOM 510 CG ASP A 33 64.003 14.297 2.678 1.00 2.43 C ATOM 511 OD1 ASP A 33 63.426 13.681 1.797 1.00 2.79 O ATOM 512 OD2 ASP A 33 64.120 13.898 3.824 1.00 2.98 O ATOM 0 H ASP A 33 62.386 14.968 1.146 1.00 1.88 H new ATOM 0 HA ASP A 33 64.539 17.043 0.639 1.00 1.82 H new ATOM 0 HB2 ASP A 33 65.703 15.604 2.408 1.00 2.02 H new ATOM 0 HB3 ASP A 33 64.274 16.413 3.022 1.00 2.02 H new ATOM 517 N GLY A 34 64.098 14.490 -0.974 1.00 1.25 N ATOM 518 CA GLY A 34 64.677 13.560 -1.984 1.00 1.06 C ATOM 519 C GLY A 34 64.927 12.198 -1.337 1.00 0.97 C ATOM 520 O GLY A 34 65.891 11.523 -1.639 1.00 1.19 O ATOM 0 H GLY A 34 63.085 14.604 -1.019 1.00 1.25 H new ATOM 0 HA2 GLY A 34 63.997 13.454 -2.829 1.00 1.06 H new ATOM 0 HA3 GLY A 34 65.610 13.966 -2.375 1.00 1.06 H new ATOM 524 N CYS A 35 64.064 11.788 -0.451 1.00 0.83 N ATOM 525 CA CYS A 35 64.246 10.467 0.216 1.00 0.79 C ATOM 526 C CYS A 35 63.171 9.488 -0.262 1.00 0.72 C ATOM 527 O CYS A 35 62.163 9.882 -0.814 1.00 0.75 O ATOM 528 CB CYS A 35 64.088 10.753 1.710 1.00 0.83 C ATOM 529 SG CYS A 35 65.621 11.470 2.354 1.00 1.87 S ATOM 0 H CYS A 35 63.238 12.311 -0.159 1.00 0.83 H new ATOM 0 HA CYS A 35 65.212 10.016 -0.010 1.00 0.79 H new ATOM 0 HB2 CYS A 35 63.257 11.439 1.874 1.00 0.83 H new ATOM 0 HB3 CYS A 35 63.852 9.833 2.244 1.00 0.83 H new ATOM 0 HG CYS A 35 65.486 11.715 3.623 1.00 1.87 H new ATOM 535 N ILE A 36 63.376 8.217 -0.056 1.00 0.68 N ATOM 536 CA ILE A 36 62.360 7.218 -0.502 1.00 0.69 C ATOM 537 C ILE A 36 61.535 6.746 0.699 1.00 0.78 C ATOM 538 O ILE A 36 62.060 6.513 1.769 1.00 0.91 O ATOM 539 CB ILE A 36 63.156 6.051 -1.104 1.00 0.66 C ATOM 540 CG1 ILE A 36 64.416 6.573 -1.806 1.00 0.65 C ATOM 541 CG2 ILE A 36 62.285 5.319 -2.127 1.00 0.65 C ATOM 542 CD1 ILE A 36 65.258 5.391 -2.289 1.00 0.76 C ATOM 0 H ILE A 36 64.200 7.826 0.400 1.00 0.68 H new ATOM 0 HA ILE A 36 61.665 7.638 -1.229 1.00 0.69 H new ATOM 0 HB ILE A 36 63.447 5.372 -0.302 1.00 0.66 H new ATOM 0 HG12 ILE A 36 64.140 7.205 -2.650 1.00 0.65 H new ATOM 0 HG13 ILE A 36 64.997 7.191 -1.121 1.00 0.65 H new ATOM 0 HG21 ILE A 36 62.847 4.490 -2.556 1.00 0.65 H new ATOM 0 HG22 ILE A 36 61.391 4.935 -1.635 1.00 0.65 H new ATOM 0 HG23 ILE A 36 61.996 6.010 -2.919 1.00 0.65 H new ATOM 0 HD11 ILE A 36 66.153 5.762 -2.788 1.00 0.76 H new ATOM 0 HD12 ILE A 36 65.546 4.777 -1.436 1.00 0.76 H new ATOM 0 HD13 ILE A 36 64.675 4.791 -2.988 1.00 0.76 H new ATOM 554 N SER A 37 60.248 6.609 0.533 1.00 0.79 N ATOM 555 CA SER A 37 59.394 6.161 1.672 1.00 0.91 C ATOM 556 C SER A 37 59.208 4.642 1.639 1.00 0.85 C ATOM 557 O SER A 37 59.358 4.008 0.612 1.00 0.92 O ATOM 558 CB SER A 37 58.056 6.868 1.464 1.00 1.09 C ATOM 559 OG SER A 37 57.367 6.941 2.704 1.00 1.94 O ATOM 0 H SER A 37 59.751 6.787 -0.340 1.00 0.79 H new ATOM 0 HA SER A 37 59.840 6.401 2.637 1.00 0.91 H new ATOM 0 HB2 SER A 37 58.219 7.869 1.066 1.00 1.09 H new ATOM 0 HB3 SER A 37 57.456 6.327 0.732 1.00 1.09 H new ATOM 0 HG SER A 37 56.509 7.396 2.575 1.00 1.94 H new ATOM 565 N THR A 38 58.879 4.054 2.757 1.00 0.88 N ATOM 566 CA THR A 38 58.678 2.577 2.796 1.00 1.02 C ATOM 567 C THR A 38 57.326 2.213 2.179 1.00 1.13 C ATOM 568 O THR A 38 57.065 1.070 1.858 1.00 1.48 O ATOM 569 CB THR A 38 58.703 2.215 4.281 1.00 1.12 C ATOM 570 OG1 THR A 38 58.518 0.814 4.429 1.00 1.47 O ATOM 571 CG2 THR A 38 57.582 2.959 5.002 1.00 1.25 C ATOM 0 H THR A 38 58.740 4.533 3.647 1.00 0.88 H new ATOM 0 HA THR A 38 59.440 2.040 2.232 1.00 1.02 H new ATOM 0 HB THR A 38 59.663 2.500 4.711 1.00 1.12 H new ATOM 0 HG1 THR A 38 58.376 0.601 5.375 1.00 1.47 H new ATOM 0 HG21 THR A 38 57.598 2.703 6.061 1.00 1.25 H new ATOM 0 HG22 THR A 38 57.725 4.033 4.887 1.00 1.25 H new ATOM 0 HG23 THR A 38 56.621 2.673 4.574 1.00 1.25 H new ATOM 579 N LYS A 39 56.462 3.177 2.015 1.00 1.09 N ATOM 580 CA LYS A 39 55.124 2.892 1.423 1.00 1.33 C ATOM 581 C LYS A 39 55.268 2.454 -0.037 1.00 1.20 C ATOM 582 O LYS A 39 54.463 1.704 -0.551 1.00 1.45 O ATOM 583 CB LYS A 39 54.364 4.216 1.512 1.00 1.57 C ATOM 584 CG LYS A 39 52.904 3.996 1.115 1.00 2.27 C ATOM 585 CD LYS A 39 52.126 3.448 2.313 1.00 2.86 C ATOM 586 CE LYS A 39 51.085 4.477 2.760 1.00 3.52 C ATOM 587 NZ LYS A 39 51.059 4.376 4.246 1.00 4.37 N ATOM 0 H LYS A 39 56.625 4.152 2.266 1.00 1.09 H new ATOM 0 HA LYS A 39 54.607 2.086 1.944 1.00 1.33 H new ATOM 0 HB2 LYS A 39 54.420 4.612 2.526 1.00 1.57 H new ATOM 0 HB3 LYS A 39 54.823 4.955 0.855 1.00 1.57 H new ATOM 0 HG2 LYS A 39 52.462 4.934 0.779 1.00 2.27 H new ATOM 0 HG3 LYS A 39 52.844 3.299 0.279 1.00 2.27 H new ATOM 0 HD2 LYS A 39 51.636 2.512 2.044 1.00 2.86 H new ATOM 0 HD3 LYS A 39 52.809 3.226 3.133 1.00 2.86 H new ATOM 0 HE2 LYS A 39 51.359 5.481 2.437 1.00 3.52 H new ATOM 0 HE3 LYS A 39 50.106 4.260 2.332 1.00 3.52 H new ATOM 0 HZ1 LYS A 39 50.367 5.052 4.628 1.00 4.37 H new ATOM 0 HZ2 LYS A 39 50.789 3.411 4.524 1.00 4.37 H new ATOM 0 HZ3 LYS A 39 52.002 4.594 4.625 1.00 4.37 H new ATOM 601 N GLU A 40 56.285 2.919 -0.711 1.00 0.96 N ATOM 602 CA GLU A 40 56.474 2.529 -2.137 1.00 0.95 C ATOM 603 C GLU A 40 57.657 1.568 -2.277 1.00 0.84 C ATOM 604 O GLU A 40 57.764 0.838 -3.243 1.00 0.95 O ATOM 605 CB GLU A 40 56.758 3.839 -2.873 1.00 1.08 C ATOM 606 CG GLU A 40 55.444 4.579 -3.128 1.00 1.33 C ATOM 607 CD GLU A 40 55.721 6.075 -3.278 1.00 1.85 C ATOM 608 OE1 GLU A 40 56.791 6.414 -3.757 1.00 1.99 O ATOM 609 OE2 GLU A 40 54.860 6.857 -2.912 1.00 2.70 O ATOM 0 H GLU A 40 56.992 3.551 -0.336 1.00 0.96 H new ATOM 0 HA GLU A 40 55.602 2.015 -2.540 1.00 0.95 H new ATOM 0 HB2 GLU A 40 57.429 4.462 -2.282 1.00 1.08 H new ATOM 0 HB3 GLU A 40 57.262 3.635 -3.818 1.00 1.08 H new ATOM 0 HG2 GLU A 40 54.967 4.195 -4.030 1.00 1.33 H new ATOM 0 HG3 GLU A 40 54.752 4.408 -2.304 1.00 1.33 H new ATOM 616 N LEU A 41 58.549 1.560 -1.322 1.00 0.81 N ATOM 617 CA LEU A 41 59.724 0.645 -1.408 1.00 0.75 C ATOM 618 C LEU A 41 59.280 -0.736 -1.895 1.00 0.77 C ATOM 619 O LEU A 41 59.928 -1.353 -2.717 1.00 0.77 O ATOM 620 CB LEU A 41 60.270 0.562 0.017 1.00 0.82 C ATOM 621 CG LEU A 41 61.785 0.770 -0.003 1.00 0.89 C ATOM 622 CD1 LEU A 41 62.370 0.402 1.362 1.00 1.10 C ATOM 623 CD2 LEU A 41 62.409 -0.120 -1.080 1.00 1.20 C ATOM 0 H LEU A 41 58.515 2.146 -0.488 1.00 0.81 H new ATOM 0 HA LEU A 41 60.477 1.004 -2.110 1.00 0.75 H new ATOM 0 HB2 LEU A 41 59.797 1.318 0.643 1.00 0.82 H new ATOM 0 HB3 LEU A 41 60.031 -0.408 0.453 1.00 0.82 H new ATOM 0 HG LEU A 41 62.004 1.815 -0.223 1.00 0.89 H new ATOM 0 HD11 LEU A 41 63.450 0.550 1.347 1.00 1.10 H new ATOM 0 HD12 LEU A 41 61.927 1.036 2.130 1.00 1.10 H new ATOM 0 HD13 LEU A 41 62.150 -0.643 1.582 1.00 1.10 H new ATOM 0 HD21 LEU A 41 63.489 0.028 -1.094 1.00 1.20 H new ATOM 0 HD22 LEU A 41 62.189 -1.165 -0.861 1.00 1.20 H new ATOM 0 HD23 LEU A 41 61.994 0.142 -2.053 1.00 1.20 H new ATOM 635 N GLY A 42 58.177 -1.225 -1.397 1.00 0.88 N ATOM 636 CA GLY A 42 57.692 -2.563 -1.838 1.00 1.02 C ATOM 637 C GLY A 42 57.688 -2.617 -3.365 1.00 0.99 C ATOM 638 O GLY A 42 58.311 -3.466 -3.969 1.00 1.11 O ATOM 0 H GLY A 42 57.592 -0.757 -0.705 1.00 0.88 H new ATOM 0 HA2 GLY A 42 58.334 -3.347 -1.436 1.00 1.02 H new ATOM 0 HA3 GLY A 42 56.689 -2.745 -1.453 1.00 1.02 H new ATOM 642 N LYS A 43 56.994 -1.710 -3.997 1.00 0.91 N ATOM 643 CA LYS A 43 56.955 -1.703 -5.487 1.00 1.00 C ATOM 644 C LYS A 43 58.358 -1.457 -6.046 1.00 0.84 C ATOM 645 O LYS A 43 58.663 -1.815 -7.166 1.00 0.89 O ATOM 646 CB LYS A 43 56.021 -0.549 -5.854 1.00 1.12 C ATOM 647 CG LYS A 43 54.648 -0.782 -5.219 1.00 1.32 C ATOM 648 CD LYS A 43 53.716 0.376 -5.579 1.00 1.85 C ATOM 649 CE LYS A 43 52.398 -0.180 -6.123 1.00 2.24 C ATOM 650 NZ LYS A 43 52.754 -0.848 -7.408 1.00 2.80 N ATOM 0 H LYS A 43 56.452 -0.973 -3.546 1.00 0.91 H new ATOM 0 HA LYS A 43 56.609 -2.651 -5.898 1.00 1.00 H new ATOM 0 HB2 LYS A 43 56.439 0.396 -5.506 1.00 1.12 H new ATOM 0 HB3 LYS A 43 55.925 -0.475 -6.937 1.00 1.12 H new ATOM 0 HG2 LYS A 43 54.228 -1.724 -5.571 1.00 1.32 H new ATOM 0 HG3 LYS A 43 54.745 -0.861 -4.136 1.00 1.32 H new ATOM 0 HD2 LYS A 43 53.528 0.992 -4.700 1.00 1.85 H new ATOM 0 HD3 LYS A 43 54.187 1.018 -6.323 1.00 1.85 H new ATOM 0 HE2 LYS A 43 51.950 -0.886 -5.423 1.00 2.24 H new ATOM 0 HE3 LYS A 43 51.671 0.616 -6.282 1.00 2.24 H new ATOM 0 HZ1 LYS A 43 51.993 -0.697 -8.100 1.00 2.80 H new ATOM 0 HZ2 LYS A 43 53.640 -0.446 -7.774 1.00 2.80 H new ATOM 0 HZ3 LYS A 43 52.877 -1.868 -7.246 1.00 2.80 H new ATOM 664 N VAL A 44 59.216 -0.849 -5.271 1.00 0.75 N ATOM 665 CA VAL A 44 60.600 -0.581 -5.755 1.00 0.68 C ATOM 666 C VAL A 44 61.432 -1.865 -5.711 1.00 0.68 C ATOM 667 O VAL A 44 62.090 -2.224 -6.668 1.00 0.76 O ATOM 668 CB VAL A 44 61.165 0.457 -4.787 1.00 0.72 C ATOM 669 CG1 VAL A 44 62.609 0.784 -5.172 1.00 1.10 C ATOM 670 CG2 VAL A 44 60.321 1.732 -4.856 1.00 1.70 C ATOM 0 H VAL A 44 59.018 -0.527 -4.324 1.00 0.75 H new ATOM 0 HA VAL A 44 60.616 -0.227 -6.786 1.00 0.68 H new ATOM 0 HB VAL A 44 61.140 0.057 -3.773 1.00 0.72 H new ATOM 0 HG11 VAL A 44 63.011 1.525 -4.481 1.00 1.10 H new ATOM 0 HG12 VAL A 44 63.213 -0.122 -5.124 1.00 1.10 H new ATOM 0 HG13 VAL A 44 62.634 1.183 -6.186 1.00 1.10 H new ATOM 0 HG21 VAL A 44 60.724 2.473 -4.165 1.00 1.70 H new ATOM 0 HG22 VAL A 44 60.346 2.130 -5.870 1.00 1.70 H new ATOM 0 HG23 VAL A 44 59.291 1.502 -4.581 1.00 1.70 H new ATOM 680 N MET A 45 61.406 -2.562 -4.608 1.00 0.79 N ATOM 681 CA MET A 45 62.195 -3.823 -4.501 1.00 0.99 C ATOM 682 C MET A 45 61.824 -4.776 -5.642 1.00 1.03 C ATOM 683 O MET A 45 62.620 -5.589 -6.067 1.00 1.16 O ATOM 684 CB MET A 45 61.802 -4.422 -3.150 1.00 1.26 C ATOM 685 CG MET A 45 62.651 -3.791 -2.045 1.00 1.54 C ATOM 686 SD MET A 45 64.192 -4.723 -1.864 1.00 2.11 S ATOM 687 CE MET A 45 65.124 -3.450 -0.976 1.00 1.74 C ATOM 0 H MET A 45 60.872 -2.313 -3.775 1.00 0.79 H new ATOM 0 HA MET A 45 63.268 -3.647 -4.571 1.00 0.99 H new ATOM 0 HB2 MET A 45 60.744 -4.245 -2.956 1.00 1.26 H new ATOM 0 HB3 MET A 45 61.948 -5.502 -3.163 1.00 1.26 H new ATOM 0 HG2 MET A 45 62.869 -2.751 -2.288 1.00 1.54 H new ATOM 0 HG3 MET A 45 62.101 -3.790 -1.104 1.00 1.54 H new ATOM 0 HE1 MET A 45 66.126 -3.819 -0.758 1.00 1.74 H new ATOM 0 HE2 MET A 45 65.193 -2.554 -1.592 1.00 1.74 H new ATOM 0 HE3 MET A 45 64.614 -3.210 -0.043 1.00 1.74 H new ATOM 697 N ARG A 46 60.621 -4.680 -6.140 1.00 1.05 N ATOM 698 CA ARG A 46 60.201 -5.580 -7.252 1.00 1.22 C ATOM 699 C ARG A 46 60.996 -5.257 -8.520 1.00 1.26 C ATOM 700 O ARG A 46 61.432 -6.139 -9.233 1.00 1.51 O ATOM 701 CB ARG A 46 58.715 -5.288 -7.460 1.00 1.28 C ATOM 702 CG ARG A 46 57.939 -5.658 -6.194 1.00 1.46 C ATOM 703 CD ARG A 46 56.841 -6.665 -6.542 1.00 1.98 C ATOM 704 NE ARG A 46 55.636 -6.189 -5.806 1.00 2.34 N ATOM 705 CZ ARG A 46 54.609 -6.978 -5.655 1.00 2.82 C ATOM 706 NH1 ARG A 46 53.716 -7.077 -6.603 1.00 3.34 N ATOM 707 NH2 ARG A 46 54.472 -7.666 -4.555 1.00 3.26 N ATOM 0 H ARG A 46 59.912 -4.018 -5.825 1.00 1.05 H new ATOM 0 HA ARG A 46 60.380 -6.631 -7.024 1.00 1.22 H new ATOM 0 HB2 ARG A 46 58.570 -4.233 -7.693 1.00 1.28 H new ATOM 0 HB3 ARG A 46 58.337 -5.857 -8.310 1.00 1.28 H new ATOM 0 HG2 ARG A 46 58.615 -6.083 -5.452 1.00 1.46 H new ATOM 0 HG3 ARG A 46 57.500 -4.765 -5.750 1.00 1.46 H new ATOM 0 HD2 ARG A 46 56.660 -6.697 -7.616 1.00 1.98 H new ATOM 0 HD3 ARG A 46 57.118 -7.674 -6.235 1.00 1.98 H new ATOM 0 HE ARG A 46 55.615 -5.245 -5.420 1.00 2.34 H new ATOM 0 HH11 ARG A 46 53.822 -6.537 -7.462 1.00 3.34 H new ATOM 0 HH12 ARG A 46 52.913 -7.694 -6.485 1.00 3.34 H new ATOM 0 HH21 ARG A 46 55.168 -7.586 -3.814 1.00 3.26 H new ATOM 0 HH22 ARG A 46 53.669 -8.283 -4.436 1.00 3.26 H new ATOM 721 N MET A 47 61.186 -3.998 -8.808 1.00 1.11 N ATOM 722 CA MET A 47 61.953 -3.620 -10.031 1.00 1.26 C ATOM 723 C MET A 47 63.441 -3.923 -9.837 1.00 1.19 C ATOM 724 O MET A 47 64.040 -4.656 -10.599 1.00 1.31 O ATOM 725 CB MET A 47 61.727 -2.116 -10.188 1.00 1.28 C ATOM 726 CG MET A 47 60.228 -1.831 -10.287 1.00 1.46 C ATOM 727 SD MET A 47 59.953 -0.437 -11.409 1.00 1.99 S ATOM 728 CE MET A 47 61.143 0.697 -10.654 1.00 2.19 C ATOM 0 H MET A 47 60.844 -3.215 -8.251 1.00 1.11 H new ATOM 0 HA MET A 47 61.629 -4.176 -10.911 1.00 1.26 H new ATOM 0 HB2 MET A 47 62.154 -1.583 -9.338 1.00 1.28 H new ATOM 0 HB3 MET A 47 62.236 -1.753 -11.080 1.00 1.28 H new ATOM 0 HG2 MET A 47 59.702 -2.714 -10.651 1.00 1.46 H new ATOM 0 HG3 MET A 47 59.824 -1.603 -9.301 1.00 1.46 H new ATOM 0 HE1 MET A 47 60.833 1.726 -10.839 1.00 2.19 H new ATOM 0 HE2 MET A 47 61.185 0.518 -9.580 1.00 2.19 H new ATOM 0 HE3 MET A 47 62.129 0.532 -11.088 1.00 2.19 H new ATOM 738 N LEU A 48 64.042 -3.364 -8.823 1.00 1.09 N ATOM 739 CA LEU A 48 65.490 -3.620 -8.581 1.00 1.18 C ATOM 740 C LEU A 48 65.804 -5.107 -8.768 1.00 1.51 C ATOM 741 O LEU A 48 66.897 -5.478 -9.148 1.00 1.89 O ATOM 742 CB LEU A 48 65.731 -3.201 -7.131 1.00 1.18 C ATOM 743 CG LEU A 48 65.514 -1.693 -6.992 1.00 1.35 C ATOM 744 CD1 LEU A 48 65.584 -1.300 -5.515 1.00 2.05 C ATOM 745 CD2 LEU A 48 66.604 -0.950 -7.768 1.00 1.70 C ATOM 0 H LEU A 48 63.593 -2.741 -8.152 1.00 1.09 H new ATOM 0 HA LEU A 48 66.126 -3.071 -9.275 1.00 1.18 H new ATOM 0 HB2 LEU A 48 65.053 -3.739 -6.468 1.00 1.18 H new ATOM 0 HB3 LEU A 48 66.745 -3.462 -6.830 1.00 1.18 H new ATOM 0 HG LEU A 48 64.535 -1.428 -7.392 1.00 1.35 H new ATOM 0 HD11 LEU A 48 65.429 -0.226 -5.417 1.00 2.05 H new ATOM 0 HD12 LEU A 48 64.810 -1.830 -4.960 1.00 2.05 H new ATOM 0 HD13 LEU A 48 66.563 -1.564 -5.114 1.00 2.05 H new ATOM 0 HD21 LEU A 48 66.452 0.125 -7.671 1.00 1.70 H new ATOM 0 HD22 LEU A 48 67.582 -1.216 -7.366 1.00 1.70 H new ATOM 0 HD23 LEU A 48 66.556 -1.229 -8.821 1.00 1.70 H new ATOM 757 N GLY A 49 64.853 -5.961 -8.505 1.00 1.56 N ATOM 758 CA GLY A 49 65.096 -7.423 -8.667 1.00 1.97 C ATOM 759 C GLY A 49 64.885 -8.127 -7.326 1.00 1.69 C ATOM 760 O GLY A 49 65.436 -9.181 -7.074 1.00 1.87 O ATOM 0 H GLY A 49 63.918 -5.710 -8.185 1.00 1.56 H new ATOM 0 HA2 GLY A 49 64.419 -7.834 -9.416 1.00 1.97 H new ATOM 0 HA3 GLY A 49 66.111 -7.596 -9.025 1.00 1.97 H new ATOM 764 N GLN A 50 64.092 -7.554 -6.461 1.00 1.38 N ATOM 765 CA GLN A 50 63.847 -8.191 -5.136 1.00 1.26 C ATOM 766 C GLN A 50 62.350 -8.438 -4.934 1.00 1.19 C ATOM 767 O GLN A 50 61.523 -7.937 -5.671 1.00 1.25 O ATOM 768 CB GLN A 50 64.368 -7.184 -4.112 1.00 1.39 C ATOM 769 CG GLN A 50 65.819 -6.822 -4.442 1.00 1.69 C ATOM 770 CD GLN A 50 66.642 -6.789 -3.153 1.00 2.12 C ATOM 771 OE1 GLN A 50 66.140 -7.089 -2.089 1.00 2.58 O ATOM 772 NE2 GLN A 50 67.898 -6.433 -3.204 1.00 2.76 N ATOM 0 H GLN A 50 63.603 -6.672 -6.615 1.00 1.38 H new ATOM 0 HA GLN A 50 64.341 -9.158 -5.045 1.00 1.26 H new ATOM 0 HB2 GLN A 50 63.748 -6.288 -4.120 1.00 1.39 H new ATOM 0 HB3 GLN A 50 64.307 -7.605 -3.109 1.00 1.39 H new ATOM 0 HG2 GLN A 50 66.238 -7.551 -5.135 1.00 1.69 H new ATOM 0 HG3 GLN A 50 65.859 -5.852 -4.937 1.00 1.69 H new ATOM 0 HE21 GLN A 50 68.321 -6.181 -4.097 1.00 2.76 H new ATOM 0 HE22 GLN A 50 68.456 -6.407 -2.350 1.00 2.76 H new ATOM 781 N ASN A 51 61.993 -9.206 -3.940 1.00 1.22 N ATOM 782 CA ASN A 51 60.549 -9.484 -3.691 1.00 1.29 C ATOM 783 C ASN A 51 60.291 -9.634 -2.188 1.00 1.25 C ATOM 784 O ASN A 51 59.902 -10.688 -1.726 1.00 1.41 O ATOM 785 CB ASN A 51 60.270 -10.801 -4.417 1.00 1.54 C ATOM 786 CG ASN A 51 60.093 -10.533 -5.913 1.00 1.88 C ATOM 787 OD1 ASN A 51 59.588 -9.499 -6.301 1.00 2.25 O ATOM 788 ND2 ASN A 51 60.491 -11.428 -6.776 1.00 2.57 N ATOM 0 H ASN A 51 62.639 -9.653 -3.289 1.00 1.22 H new ATOM 0 HA ASN A 51 59.905 -8.679 -4.045 1.00 1.29 H new ATOM 0 HB2 ASN A 51 61.093 -11.498 -4.257 1.00 1.54 H new ATOM 0 HB3 ASN A 51 59.372 -11.269 -4.012 1.00 1.54 H new ATOM 0 HD21 ASN A 51 60.378 -11.259 -7.775 1.00 2.57 H new ATOM 0 HD22 ASN A 51 60.915 -12.297 -6.451 1.00 2.57 H new ATOM 795 N PRO A 52 60.521 -8.564 -1.477 1.00 1.15 N ATOM 796 CA PRO A 52 60.317 -8.565 -0.007 1.00 1.20 C ATOM 797 C PRO A 52 58.823 -8.525 0.328 1.00 1.33 C ATOM 798 O PRO A 52 58.000 -8.196 -0.502 1.00 1.45 O ATOM 799 CB PRO A 52 61.005 -7.282 0.450 1.00 1.19 C ATOM 800 CG PRO A 52 60.989 -6.384 -0.747 1.00 1.20 C ATOM 801 CD PRO A 52 60.990 -7.265 -1.970 1.00 1.14 C ATOM 0 HA PRO A 52 60.715 -9.456 0.478 1.00 1.20 H new ATOM 0 HB2 PRO A 52 60.478 -6.829 1.290 1.00 1.19 H new ATOM 0 HB3 PRO A 52 62.024 -7.478 0.782 1.00 1.19 H new ATOM 0 HG2 PRO A 52 60.107 -5.744 -0.735 1.00 1.20 H new ATOM 0 HG3 PRO A 52 61.859 -5.727 -0.746 1.00 1.20 H new ATOM 0 HD2 PRO A 52 60.332 -6.872 -2.745 1.00 1.14 H new ATOM 0 HD3 PRO A 52 61.986 -7.340 -2.406 1.00 1.14 H new ATOM 809 N THR A 53 58.471 -8.851 1.542 1.00 1.39 N ATOM 810 CA THR A 53 57.033 -8.826 1.935 1.00 1.58 C ATOM 811 C THR A 53 56.629 -7.412 2.359 1.00 1.47 C ATOM 812 O THR A 53 57.452 -6.521 2.412 1.00 1.27 O ATOM 813 CB THR A 53 56.925 -9.792 3.117 1.00 1.77 C ATOM 814 OG1 THR A 53 58.225 -10.093 3.606 1.00 1.69 O ATOM 815 CG2 THR A 53 56.237 -11.080 2.663 1.00 1.97 C ATOM 0 H THR A 53 59.117 -9.134 2.279 1.00 1.39 H new ATOM 0 HA THR A 53 56.375 -9.114 1.115 1.00 1.58 H new ATOM 0 HB THR A 53 56.339 -9.329 3.911 1.00 1.77 H new ATOM 0 HG1 THR A 53 58.183 -10.888 4.178 1.00 1.69 H new ATOM 0 HG21 THR A 53 56.160 -11.768 3.505 1.00 1.97 H new ATOM 0 HG22 THR A 53 55.239 -10.848 2.292 1.00 1.97 H new ATOM 0 HG23 THR A 53 56.821 -11.544 1.868 1.00 1.97 H new ATOM 823 N PRO A 54 55.366 -7.257 2.649 1.00 1.64 N ATOM 824 CA PRO A 54 54.839 -5.938 3.076 1.00 1.63 C ATOM 825 C PRO A 54 55.278 -5.627 4.510 1.00 1.55 C ATOM 826 O PRO A 54 55.581 -4.499 4.846 1.00 1.47 O ATOM 827 CB PRO A 54 53.326 -6.114 2.997 1.00 1.92 C ATOM 828 CG PRO A 54 53.098 -7.586 3.145 1.00 2.08 C ATOM 829 CD PRO A 54 54.321 -8.285 2.607 1.00 1.93 C ATOM 0 HA PRO A 54 55.199 -5.113 2.462 1.00 1.63 H new ATOM 0 HB2 PRO A 54 52.822 -5.555 3.786 1.00 1.92 H new ATOM 0 HB3 PRO A 54 52.935 -5.748 2.048 1.00 1.92 H new ATOM 0 HG2 PRO A 54 52.935 -7.846 4.191 1.00 2.08 H new ATOM 0 HG3 PRO A 54 52.207 -7.894 2.597 1.00 2.08 H new ATOM 0 HD2 PRO A 54 54.587 -9.149 3.216 1.00 1.93 H new ATOM 0 HD3 PRO A 54 54.159 -8.648 1.592 1.00 1.93 H new ATOM 837 N GLU A 55 55.317 -6.619 5.357 1.00 1.61 N ATOM 838 CA GLU A 55 55.737 -6.379 6.768 1.00 1.58 C ATOM 839 C GLU A 55 57.258 -6.232 6.849 1.00 1.42 C ATOM 840 O GLU A 55 57.771 -5.303 7.442 1.00 1.36 O ATOM 841 CB GLU A 55 55.276 -7.620 7.533 1.00 1.74 C ATOM 842 CG GLU A 55 54.237 -7.217 8.581 1.00 2.16 C ATOM 843 CD GLU A 55 54.051 -8.359 9.582 1.00 2.56 C ATOM 844 OE1 GLU A 55 54.522 -9.449 9.301 1.00 2.83 O ATOM 845 OE2 GLU A 55 53.440 -8.124 10.612 1.00 3.10 O ATOM 0 H GLU A 55 55.077 -7.585 5.134 1.00 1.61 H new ATOM 0 HA GLU A 55 55.308 -5.464 7.178 1.00 1.58 H new ATOM 0 HB2 GLU A 55 54.849 -8.348 6.843 1.00 1.74 H new ATOM 0 HB3 GLU A 55 56.127 -8.100 8.015 1.00 1.74 H new ATOM 0 HG2 GLU A 55 54.559 -6.314 9.099 1.00 2.16 H new ATOM 0 HG3 GLU A 55 53.288 -6.985 8.097 1.00 2.16 H new ATOM 852 N GLU A 56 57.985 -7.139 6.254 1.00 1.38 N ATOM 853 CA GLU A 56 59.474 -7.050 6.296 1.00 1.26 C ATOM 854 C GLU A 56 59.933 -5.670 5.821 1.00 1.14 C ATOM 855 O GLU A 56 61.008 -5.212 6.153 1.00 1.07 O ATOM 856 CB GLU A 56 59.959 -8.134 5.333 1.00 1.32 C ATOM 857 CG GLU A 56 59.993 -9.482 6.054 1.00 2.10 C ATOM 858 CD GLU A 56 60.598 -10.540 5.130 1.00 2.79 C ATOM 859 OE1 GLU A 56 61.627 -10.263 4.537 1.00 3.40 O ATOM 860 OE2 GLU A 56 60.021 -11.610 5.029 1.00 3.18 O ATOM 0 H GLU A 56 57.613 -7.938 5.741 1.00 1.38 H new ATOM 0 HA GLU A 56 59.869 -7.189 7.302 1.00 1.26 H new ATOM 0 HB2 GLU A 56 59.298 -8.189 4.468 1.00 1.32 H new ATOM 0 HB3 GLU A 56 60.952 -7.885 4.959 1.00 1.32 H new ATOM 0 HG2 GLU A 56 60.582 -9.403 6.968 1.00 2.10 H new ATOM 0 HG3 GLU A 56 58.985 -9.774 6.348 1.00 2.10 H new ATOM 867 N LEU A 57 59.127 -5.006 5.039 1.00 1.17 N ATOM 868 CA LEU A 57 59.514 -3.658 4.533 1.00 1.13 C ATOM 869 C LEU A 57 59.974 -2.758 5.685 1.00 1.06 C ATOM 870 O LEU A 57 61.116 -2.350 5.748 1.00 1.02 O ATOM 871 CB LEU A 57 58.242 -3.099 3.894 1.00 1.24 C ATOM 872 CG LEU A 57 58.484 -2.853 2.405 1.00 1.41 C ATOM 873 CD1 LEU A 57 58.284 -4.157 1.631 1.00 1.93 C ATOM 874 CD2 LEU A 57 57.493 -1.803 1.898 1.00 1.87 C ATOM 0 H LEU A 57 58.215 -5.339 4.728 1.00 1.17 H new ATOM 0 HA LEU A 57 60.343 -3.709 3.827 1.00 1.13 H new ATOM 0 HB2 LEU A 57 57.417 -3.799 4.028 1.00 1.24 H new ATOM 0 HB3 LEU A 57 57.954 -2.169 4.385 1.00 1.24 H new ATOM 0 HG LEU A 57 59.503 -2.497 2.256 1.00 1.41 H new ATOM 0 HD11 LEU A 57 58.457 -3.980 0.569 1.00 1.93 H new ATOM 0 HD12 LEU A 57 58.987 -4.907 1.993 1.00 1.93 H new ATOM 0 HD13 LEU A 57 57.265 -4.515 1.778 1.00 1.93 H new ATOM 0 HD21 LEU A 57 57.663 -1.625 0.836 1.00 1.87 H new ATOM 0 HD22 LEU A 57 56.475 -2.162 2.047 1.00 1.87 H new ATOM 0 HD23 LEU A 57 57.635 -0.873 2.449 1.00 1.87 H new ATOM 886 N GLN A 58 59.091 -2.440 6.591 1.00 1.09 N ATOM 887 CA GLN A 58 59.475 -1.558 7.733 1.00 1.08 C ATOM 888 C GLN A 58 60.478 -2.264 8.650 1.00 1.04 C ATOM 889 O GLN A 58 61.358 -1.645 9.214 1.00 1.05 O ATOM 890 CB GLN A 58 58.168 -1.288 8.478 1.00 1.15 C ATOM 891 CG GLN A 58 58.431 -0.324 9.637 1.00 1.39 C ATOM 892 CD GLN A 58 59.129 0.930 9.107 1.00 1.62 C ATOM 893 OE1 GLN A 58 59.059 1.226 7.930 1.00 2.20 O ATOM 894 NE2 GLN A 58 59.803 1.684 9.930 1.00 1.88 N ATOM 0 H GLN A 58 58.120 -2.752 6.591 1.00 1.09 H new ATOM 0 HA GLN A 58 59.955 -0.639 7.396 1.00 1.08 H new ATOM 0 HB2 GLN A 58 57.430 -0.863 7.798 1.00 1.15 H new ATOM 0 HB3 GLN A 58 57.752 -2.222 8.855 1.00 1.15 H new ATOM 0 HG2 GLN A 58 57.492 -0.054 10.120 1.00 1.39 H new ATOM 0 HG3 GLN A 58 59.051 -0.807 10.392 1.00 1.39 H new ATOM 0 HE21 GLN A 58 59.862 1.436 10.918 1.00 1.88 H new ATOM 0 HE22 GLN A 58 60.272 2.522 9.586 1.00 1.88 H new ATOM 903 N GLU A 59 60.349 -3.552 8.810 1.00 1.07 N ATOM 904 CA GLU A 59 61.293 -4.292 9.697 1.00 1.09 C ATOM 905 C GLU A 59 62.745 -3.951 9.346 1.00 1.07 C ATOM 906 O GLU A 59 63.544 -3.640 10.206 1.00 1.08 O ATOM 907 CB GLU A 59 61.009 -5.770 9.429 1.00 1.17 C ATOM 908 CG GLU A 59 60.948 -6.527 10.758 1.00 1.28 C ATOM 909 CD GLU A 59 59.736 -7.461 10.758 1.00 1.84 C ATOM 910 OE1 GLU A 59 59.078 -7.545 9.734 1.00 2.18 O ATOM 911 OE2 GLU A 59 59.487 -8.075 11.782 1.00 2.48 O ATOM 0 H GLU A 59 59.631 -4.125 8.366 1.00 1.07 H new ATOM 0 HA GLU A 59 61.157 -4.031 10.747 1.00 1.09 H new ATOM 0 HB2 GLU A 59 60.066 -5.879 8.893 1.00 1.17 H new ATOM 0 HB3 GLU A 59 61.788 -6.192 8.793 1.00 1.17 H new ATOM 0 HG2 GLU A 59 61.863 -7.101 10.904 1.00 1.28 H new ATOM 0 HG3 GLU A 59 60.878 -5.823 11.587 1.00 1.28 H new ATOM 918 N MET A 60 63.095 -4.014 8.090 1.00 1.08 N ATOM 919 CA MET A 60 64.498 -3.700 7.690 1.00 1.09 C ATOM 920 C MET A 60 64.785 -2.205 7.857 1.00 1.10 C ATOM 921 O MET A 60 65.849 -1.814 8.296 1.00 1.47 O ATOM 922 CB MET A 60 64.587 -4.100 6.216 1.00 1.09 C ATOM 923 CG MET A 60 65.947 -4.744 5.941 1.00 1.42 C ATOM 924 SD MET A 60 65.875 -6.505 6.345 1.00 1.89 S ATOM 925 CE MET A 60 64.555 -6.948 5.188 1.00 1.71 C ATOM 0 H MET A 60 62.472 -4.269 7.324 1.00 1.08 H new ATOM 0 HA MET A 60 65.226 -4.229 8.305 1.00 1.09 H new ATOM 0 HB2 MET A 60 63.786 -4.797 5.969 1.00 1.09 H new ATOM 0 HB3 MET A 60 64.453 -3.223 5.582 1.00 1.09 H new ATOM 0 HG2 MET A 60 66.219 -4.611 4.894 1.00 1.42 H new ATOM 0 HG3 MET A 60 66.719 -4.255 6.535 1.00 1.42 H new ATOM 0 HE1 MET A 60 64.754 -7.935 4.770 1.00 1.71 H new ATOM 0 HE2 MET A 60 63.600 -6.962 5.714 1.00 1.71 H new ATOM 0 HE3 MET A 60 64.515 -6.214 4.383 1.00 1.71 H new ATOM 935 N ILE A 61 63.850 -1.365 7.507 1.00 0.91 N ATOM 936 CA ILE A 61 64.077 0.103 7.644 1.00 0.95 C ATOM 937 C ILE A 61 64.208 0.491 9.120 1.00 0.94 C ATOM 938 O ILE A 61 65.115 1.201 9.506 1.00 1.06 O ATOM 939 CB ILE A 61 62.839 0.752 7.026 1.00 1.03 C ATOM 940 CG1 ILE A 61 62.792 0.435 5.529 1.00 1.35 C ATOM 941 CG2 ILE A 61 62.904 2.268 7.224 1.00 1.55 C ATOM 942 CD1 ILE A 61 61.459 0.911 4.949 1.00 1.56 C ATOM 0 H ILE A 61 62.939 -1.631 7.132 1.00 0.91 H new ATOM 0 HA ILE A 61 64.996 0.424 7.154 1.00 0.95 H new ATOM 0 HB ILE A 61 61.944 0.361 7.510 1.00 1.03 H new ATOM 0 HG12 ILE A 61 63.620 0.925 5.016 1.00 1.35 H new ATOM 0 HG13 ILE A 61 62.908 -0.637 5.369 1.00 1.35 H new ATOM 0 HG21 ILE A 61 62.021 2.731 6.783 1.00 1.55 H new ATOM 0 HG22 ILE A 61 62.939 2.495 8.290 1.00 1.55 H new ATOM 0 HG23 ILE A 61 63.799 2.660 6.740 1.00 1.55 H new ATOM 0 HD11 ILE A 61 61.425 0.686 3.883 1.00 1.56 H new ATOM 0 HD12 ILE A 61 60.639 0.400 5.454 1.00 1.56 H new ATOM 0 HD13 ILE A 61 61.362 1.987 5.096 1.00 1.56 H new ATOM 954 N ASP A 62 63.307 0.034 9.946 1.00 1.09 N ATOM 955 CA ASP A 62 63.379 0.382 11.396 1.00 1.09 C ATOM 956 C ASP A 62 64.646 -0.206 12.024 1.00 1.11 C ATOM 957 O ASP A 62 64.987 0.095 13.152 1.00 1.24 O ATOM 958 CB ASP A 62 62.133 -0.249 12.017 1.00 1.22 C ATOM 959 CG ASP A 62 61.544 0.703 13.060 1.00 1.40 C ATOM 960 OD1 ASP A 62 62.033 1.816 13.160 1.00 1.87 O ATOM 961 OD2 ASP A 62 60.616 0.301 13.743 1.00 1.91 O ATOM 0 H ASP A 62 62.525 -0.565 9.681 1.00 1.09 H new ATOM 0 HA ASP A 62 63.417 1.459 11.558 1.00 1.09 H new ATOM 0 HB2 ASP A 62 61.395 -0.459 11.243 1.00 1.22 H new ATOM 0 HB3 ASP A 62 62.388 -1.202 12.482 1.00 1.22 H new ATOM 966 N GLU A 63 65.346 -1.041 11.307 1.00 1.18 N ATOM 967 CA GLU A 63 66.586 -1.647 11.867 1.00 1.31 C ATOM 968 C GLU A 63 67.819 -0.893 11.348 1.00 1.18 C ATOM 969 O GLU A 63 68.799 -0.734 12.047 1.00 1.41 O ATOM 970 CB GLU A 63 66.557 -3.100 11.369 1.00 1.50 C ATOM 971 CG GLU A 63 67.979 -3.619 11.141 1.00 1.93 C ATOM 972 CD GLU A 63 68.798 -3.456 12.423 1.00 1.91 C ATOM 973 OE1 GLU A 63 68.233 -3.632 13.490 1.00 2.33 O ATOM 974 OE2 GLU A 63 69.975 -3.156 12.316 1.00 2.24 O ATOM 0 H GLU A 63 65.113 -1.330 10.357 1.00 1.18 H new ATOM 0 HA GLU A 63 66.637 -1.597 12.955 1.00 1.31 H new ATOM 0 HB2 GLU A 63 66.046 -3.730 12.098 1.00 1.50 H new ATOM 0 HB3 GLU A 63 65.988 -3.161 10.441 1.00 1.50 H new ATOM 0 HG2 GLU A 63 67.951 -4.668 10.847 1.00 1.93 H new ATOM 0 HG3 GLU A 63 68.450 -3.071 10.325 1.00 1.93 H new ATOM 981 N VAL A 64 67.776 -0.429 10.129 1.00 0.93 N ATOM 982 CA VAL A 64 68.947 0.310 9.572 1.00 0.92 C ATOM 983 C VAL A 64 68.722 1.822 9.686 1.00 0.95 C ATOM 984 O VAL A 64 69.623 2.610 9.476 1.00 1.37 O ATOM 985 CB VAL A 64 69.027 -0.118 8.105 1.00 0.91 C ATOM 986 CG1 VAL A 64 67.958 0.613 7.290 1.00 1.66 C ATOM 987 CG2 VAL A 64 70.412 0.225 7.551 1.00 1.51 C ATOM 0 H VAL A 64 66.983 -0.529 9.495 1.00 0.93 H new ATOM 0 HA VAL A 64 69.870 0.088 10.108 1.00 0.92 H new ATOM 0 HB VAL A 64 68.858 -1.193 8.035 1.00 0.91 H new ATOM 0 HG11 VAL A 64 68.021 0.303 6.247 1.00 1.66 H new ATOM 0 HG12 VAL A 64 66.971 0.368 7.682 1.00 1.66 H new ATOM 0 HG13 VAL A 64 68.120 1.689 7.360 1.00 1.66 H new ATOM 0 HG21 VAL A 64 70.471 -0.079 6.506 1.00 1.51 H new ATOM 0 HG22 VAL A 64 70.578 1.300 7.626 1.00 1.51 H new ATOM 0 HG23 VAL A 64 71.174 -0.301 8.126 1.00 1.51 H new ATOM 997 N ASP A 65 67.529 2.231 10.018 1.00 0.96 N ATOM 998 CA ASP A 65 67.247 3.690 10.143 1.00 1.02 C ATOM 999 C ASP A 65 68.279 4.354 11.059 1.00 1.06 C ATOM 1000 O ASP A 65 68.395 4.023 12.223 1.00 1.22 O ATOM 1001 CB ASP A 65 65.851 3.770 10.762 1.00 1.24 C ATOM 1002 CG ASP A 65 64.940 4.606 9.862 1.00 1.68 C ATOM 1003 OD1 ASP A 65 64.786 4.242 8.707 1.00 2.50 O ATOM 1004 OD2 ASP A 65 64.411 5.595 10.341 1.00 1.96 O ATOM 0 H ASP A 65 66.736 1.618 10.208 1.00 0.96 H new ATOM 0 HA ASP A 65 67.299 4.204 9.183 1.00 1.02 H new ATOM 0 HB2 ASP A 65 65.438 2.769 10.885 1.00 1.24 H new ATOM 0 HB3 ASP A 65 65.907 4.216 11.755 1.00 1.24 H new ATOM 1009 N GLU A 66 69.030 5.288 10.543 1.00 1.15 N ATOM 1010 CA GLU A 66 70.053 5.973 11.386 1.00 1.37 C ATOM 1011 C GLU A 66 69.726 7.464 11.506 1.00 1.34 C ATOM 1012 O GLU A 66 70.527 8.249 11.973 1.00 1.62 O ATOM 1013 CB GLU A 66 71.375 5.771 10.645 1.00 1.74 C ATOM 1014 CG GLU A 66 72.345 4.993 11.536 1.00 1.95 C ATOM 1015 CD GLU A 66 73.631 4.702 10.759 1.00 2.73 C ATOM 1016 OE1 GLU A 66 73.545 4.042 9.736 1.00 3.39 O ATOM 1017 OE2 GLU A 66 74.678 5.146 11.199 1.00 3.12 O ATOM 0 H GLU A 66 68.980 5.607 9.575 1.00 1.15 H new ATOM 0 HA GLU A 66 70.089 5.574 12.400 1.00 1.37 H new ATOM 0 HB2 GLU A 66 71.204 5.229 9.715 1.00 1.74 H new ATOM 0 HB3 GLU A 66 71.805 6.736 10.377 1.00 1.74 H new ATOM 0 HG2 GLU A 66 72.572 5.568 12.433 1.00 1.95 H new ATOM 0 HG3 GLU A 66 71.886 4.060 11.863 1.00 1.95 H new ATOM 1024 N ASP A 67 68.554 7.859 11.090 1.00 1.42 N ATOM 1025 CA ASP A 67 68.175 9.299 11.181 1.00 1.67 C ATOM 1026 C ASP A 67 66.818 9.443 11.872 1.00 1.70 C ATOM 1027 O ASP A 67 66.232 10.507 11.895 1.00 2.12 O ATOM 1028 CB ASP A 67 68.094 9.780 9.732 1.00 2.50 C ATOM 1029 CG ASP A 67 67.080 8.929 8.967 1.00 3.17 C ATOM 1030 OD1 ASP A 67 66.292 8.259 9.613 1.00 3.83 O ATOM 1031 OD2 ASP A 67 67.107 8.963 7.748 1.00 3.45 O ATOM 0 H ASP A 67 67.842 7.247 10.691 1.00 1.42 H new ATOM 0 HA ASP A 67 68.891 9.880 11.762 1.00 1.67 H new ATOM 0 HB2 ASP A 67 67.800 10.829 9.702 1.00 2.50 H new ATOM 0 HB3 ASP A 67 69.074 9.710 9.259 1.00 2.50 H new ATOM 1036 N GLY A 68 66.312 8.380 12.436 1.00 1.77 N ATOM 1037 CA GLY A 68 64.993 8.457 13.124 1.00 2.43 C ATOM 1038 C GLY A 68 64.010 9.242 12.255 1.00 2.01 C ATOM 1039 O GLY A 68 63.295 10.102 12.732 1.00 2.65 O ATOM 0 H GLY A 68 66.756 7.462 12.450 1.00 1.77 H new ATOM 0 HA2 GLY A 68 64.609 7.454 13.311 1.00 2.43 H new ATOM 0 HA3 GLY A 68 65.105 8.941 14.094 1.00 2.43 H new ATOM 1043 N SER A 69 63.967 8.955 10.983 1.00 1.59 N ATOM 1044 CA SER A 69 63.030 9.688 10.083 1.00 1.99 C ATOM 1045 C SER A 69 61.900 8.761 9.624 1.00 1.42 C ATOM 1046 O SER A 69 60.764 9.170 9.490 1.00 1.97 O ATOM 1047 CB SER A 69 63.884 10.119 8.891 1.00 2.89 C ATOM 1048 OG SER A 69 64.331 8.966 8.192 1.00 3.53 O ATOM 0 H SER A 69 64.540 8.245 10.527 1.00 1.59 H new ATOM 0 HA SER A 69 62.561 10.538 10.580 1.00 1.99 H new ATOM 0 HB2 SER A 69 63.304 10.759 8.226 1.00 2.89 H new ATOM 0 HB3 SER A 69 64.737 10.704 9.233 1.00 2.89 H new ATOM 0 HG SER A 69 64.809 8.374 8.810 1.00 3.53 H new ATOM 1054 N GLY A 70 62.204 7.515 9.381 1.00 1.23 N ATOM 1055 CA GLY A 70 61.148 6.565 8.929 1.00 1.51 C ATOM 1056 C GLY A 70 61.315 6.292 7.433 1.00 1.28 C ATOM 1057 O GLY A 70 60.909 5.263 6.930 1.00 1.42 O ATOM 0 H GLY A 70 63.137 7.114 9.476 1.00 1.23 H new ATOM 0 HA2 GLY A 70 61.218 5.633 9.490 1.00 1.51 H new ATOM 0 HA3 GLY A 70 60.160 6.982 9.126 1.00 1.51 H new ATOM 1061 N THR A 71 61.909 7.207 6.718 1.00 1.12 N ATOM 1062 CA THR A 71 62.101 7.003 5.253 1.00 0.98 C ATOM 1063 C THR A 71 63.430 6.290 4.990 1.00 0.88 C ATOM 1064 O THR A 71 64.160 5.961 5.903 1.00 0.92 O ATOM 1065 CB THR A 71 62.120 8.411 4.657 1.00 1.11 C ATOM 1066 OG1 THR A 71 62.991 9.235 5.420 1.00 1.83 O ATOM 1067 CG2 THR A 71 60.707 8.997 4.684 1.00 1.34 C ATOM 0 H THR A 71 62.270 8.088 7.084 1.00 1.12 H new ATOM 0 HA THR A 71 61.317 6.386 4.814 1.00 0.98 H new ATOM 0 HB THR A 71 62.473 8.365 3.627 1.00 1.11 H new ATOM 0 HG1 THR A 71 63.005 10.137 5.038 1.00 1.83 H new ATOM 0 HG21 THR A 71 60.721 10.001 4.259 1.00 1.34 H new ATOM 0 HG22 THR A 71 60.040 8.365 4.099 1.00 1.34 H new ATOM 0 HG23 THR A 71 60.352 9.044 5.714 1.00 1.34 H new ATOM 1075 N VAL A 72 63.749 6.044 3.748 1.00 0.83 N ATOM 1076 CA VAL A 72 65.027 5.350 3.430 1.00 0.76 C ATOM 1077 C VAL A 72 65.892 6.218 2.513 1.00 0.68 C ATOM 1078 O VAL A 72 65.635 6.337 1.331 1.00 0.72 O ATOM 1079 CB VAL A 72 64.608 4.069 2.709 1.00 0.79 C ATOM 1080 CG1 VAL A 72 65.790 3.107 2.665 1.00 0.87 C ATOM 1081 CG2 VAL A 72 63.445 3.414 3.462 1.00 1.02 C ATOM 0 H VAL A 72 63.179 6.294 2.940 1.00 0.83 H new ATOM 0 HA VAL A 72 65.618 5.147 4.323 1.00 0.76 H new ATOM 0 HB VAL A 72 64.292 4.308 1.694 1.00 0.79 H new ATOM 0 HG11 VAL A 72 65.495 2.192 2.151 1.00 0.87 H new ATOM 0 HG12 VAL A 72 66.618 3.572 2.131 1.00 0.87 H new ATOM 0 HG13 VAL A 72 66.103 2.868 3.681 1.00 0.87 H new ATOM 0 HG21 VAL A 72 63.147 2.501 2.947 1.00 1.02 H new ATOM 0 HG22 VAL A 72 63.759 3.172 4.477 1.00 1.02 H new ATOM 0 HG23 VAL A 72 62.601 4.103 3.498 1.00 1.02 H new ATOM 1091 N ASP A 73 66.918 6.825 3.046 1.00 0.72 N ATOM 1092 CA ASP A 73 67.799 7.680 2.200 1.00 0.76 C ATOM 1093 C ASP A 73 68.954 6.848 1.634 1.00 0.83 C ATOM 1094 O ASP A 73 69.055 5.662 1.880 1.00 1.49 O ATOM 1095 CB ASP A 73 68.329 8.762 3.143 1.00 0.98 C ATOM 1096 CG ASP A 73 69.220 8.121 4.208 1.00 1.30 C ATOM 1097 OD1 ASP A 73 68.823 7.104 4.752 1.00 1.89 O ATOM 1098 OD2 ASP A 73 70.285 8.661 4.464 1.00 1.99 O ATOM 0 H ASP A 73 67.184 6.766 4.029 1.00 0.72 H new ATOM 0 HA ASP A 73 67.267 8.107 1.350 1.00 0.76 H new ATOM 0 HB2 ASP A 73 68.894 9.505 2.580 1.00 0.98 H new ATOM 0 HB3 ASP A 73 67.498 9.285 3.616 1.00 0.98 H new ATOM 1103 N PHE A 74 69.824 7.458 0.878 1.00 0.67 N ATOM 1104 CA PHE A 74 70.970 6.699 0.298 1.00 0.64 C ATOM 1105 C PHE A 74 71.724 5.953 1.402 1.00 0.73 C ATOM 1106 O PHE A 74 72.161 4.834 1.222 1.00 0.87 O ATOM 1107 CB PHE A 74 71.866 7.761 -0.339 1.00 0.79 C ATOM 1108 CG PHE A 74 72.358 7.268 -1.681 1.00 0.86 C ATOM 1109 CD1 PHE A 74 71.580 7.467 -2.827 1.00 1.68 C ATOM 1110 CD2 PHE A 74 73.593 6.615 -1.777 1.00 1.33 C ATOM 1111 CE1 PHE A 74 72.036 7.013 -4.070 1.00 1.78 C ATOM 1112 CE2 PHE A 74 74.048 6.159 -3.021 1.00 1.45 C ATOM 1113 CZ PHE A 74 73.270 6.359 -4.167 1.00 1.20 C ATOM 0 H PHE A 74 69.792 8.448 0.636 1.00 0.67 H new ATOM 0 HA PHE A 74 70.646 5.951 -0.426 1.00 0.64 H new ATOM 0 HB2 PHE A 74 71.313 8.692 -0.462 1.00 0.79 H new ATOM 0 HB3 PHE A 74 72.712 7.977 0.313 1.00 0.79 H new ATOM 0 HD1 PHE A 74 70.628 7.971 -2.752 1.00 1.68 H new ATOM 0 HD2 PHE A 74 74.194 6.463 -0.893 1.00 1.33 H new ATOM 0 HE1 PHE A 74 71.436 7.167 -4.954 1.00 1.78 H new ATOM 0 HE2 PHE A 74 74.999 5.653 -3.096 1.00 1.45 H new ATOM 0 HZ PHE A 74 73.622 6.009 -5.126 1.00 1.20 H new ATOM 1123 N ASP A 75 71.883 6.566 2.543 1.00 0.94 N ATOM 1124 CA ASP A 75 72.612 5.894 3.657 1.00 1.11 C ATOM 1125 C ASP A 75 71.884 4.614 4.075 1.00 0.90 C ATOM 1126 O ASP A 75 72.448 3.537 4.066 1.00 0.94 O ATOM 1127 CB ASP A 75 72.611 6.910 4.799 1.00 1.45 C ATOM 1128 CG ASP A 75 73.367 6.332 5.997 1.00 2.16 C ATOM 1129 OD1 ASP A 75 73.109 5.191 6.341 1.00 2.78 O ATOM 1130 OD2 ASP A 75 74.192 7.041 6.549 1.00 2.66 O ATOM 0 H ASP A 75 71.540 7.503 2.752 1.00 0.94 H new ATOM 0 HA ASP A 75 73.622 5.602 3.371 1.00 1.11 H new ATOM 0 HB2 ASP A 75 73.079 7.839 4.474 1.00 1.45 H new ATOM 0 HB3 ASP A 75 71.587 7.152 5.084 1.00 1.45 H new ATOM 1135 N GLU A 76 70.636 4.721 4.444 1.00 0.81 N ATOM 1136 CA GLU A 76 69.875 3.508 4.863 1.00 0.76 C ATOM 1137 C GLU A 76 69.476 2.683 3.636 1.00 0.62 C ATOM 1138 O GLU A 76 69.634 1.478 3.608 1.00 0.61 O ATOM 1139 CB GLU A 76 68.631 4.044 5.573 1.00 0.93 C ATOM 1140 CG GLU A 76 69.052 4.954 6.729 1.00 1.09 C ATOM 1141 CD GLU A 76 67.867 5.825 7.149 1.00 1.59 C ATOM 1142 OE1 GLU A 76 66.797 5.646 6.588 1.00 2.25 O ATOM 1143 OE2 GLU A 76 68.047 6.654 8.025 1.00 1.93 O ATOM 0 H GLU A 76 70.111 5.595 4.474 1.00 0.81 H new ATOM 0 HA GLU A 76 70.464 2.856 5.508 1.00 0.76 H new ATOM 0 HB2 GLU A 76 68.008 4.597 4.870 1.00 0.93 H new ATOM 0 HB3 GLU A 76 68.029 3.216 5.949 1.00 0.93 H new ATOM 0 HG2 GLU A 76 69.393 4.354 7.573 1.00 1.09 H new ATOM 0 HG3 GLU A 76 69.889 5.582 6.425 1.00 1.09 H new ATOM 1150 N PHE A 77 68.960 3.323 2.624 1.00 0.59 N ATOM 1151 CA PHE A 77 68.548 2.576 1.400 1.00 0.57 C ATOM 1152 C PHE A 77 69.611 1.540 1.025 1.00 0.59 C ATOM 1153 O PHE A 77 69.317 0.377 0.828 1.00 0.71 O ATOM 1154 CB PHE A 77 68.431 3.640 0.309 1.00 0.62 C ATOM 1155 CG PHE A 77 67.798 3.033 -0.920 1.00 0.72 C ATOM 1156 CD1 PHE A 77 66.672 2.211 -0.793 1.00 1.51 C ATOM 1157 CD2 PHE A 77 68.339 3.290 -2.186 1.00 1.42 C ATOM 1158 CE1 PHE A 77 66.085 1.648 -1.933 1.00 1.76 C ATOM 1159 CE2 PHE A 77 67.752 2.726 -3.325 1.00 1.60 C ATOM 1160 CZ PHE A 77 66.625 1.905 -3.199 1.00 1.37 C ATOM 0 H PHE A 77 68.805 4.331 2.590 1.00 0.59 H new ATOM 0 HA PHE A 77 67.614 2.033 1.545 1.00 0.57 H new ATOM 0 HB2 PHE A 77 67.830 4.477 0.665 1.00 0.62 H new ATOM 0 HB3 PHE A 77 69.417 4.036 0.065 1.00 0.62 H new ATOM 0 HD1 PHE A 77 66.256 2.011 0.184 1.00 1.51 H new ATOM 0 HD2 PHE A 77 69.209 3.923 -2.284 1.00 1.42 H new ATOM 0 HE1 PHE A 77 65.215 1.015 -1.836 1.00 1.76 H new ATOM 0 HE2 PHE A 77 68.169 2.924 -4.301 1.00 1.60 H new ATOM 0 HZ PHE A 77 66.172 1.470 -4.078 1.00 1.37 H new ATOM 1170 N LEU A 78 70.844 1.953 0.920 1.00 0.57 N ATOM 1171 CA LEU A 78 71.925 0.992 0.551 1.00 0.62 C ATOM 1172 C LEU A 78 72.167 -0.004 1.688 1.00 0.61 C ATOM 1173 O LEU A 78 72.051 -1.200 1.511 1.00 0.68 O ATOM 1174 CB LEU A 78 73.164 1.858 0.322 1.00 0.66 C ATOM 1175 CG LEU A 78 73.212 2.298 -1.141 1.00 0.73 C ATOM 1176 CD1 LEU A 78 74.405 3.231 -1.356 1.00 1.10 C ATOM 1177 CD2 LEU A 78 73.362 1.067 -2.038 1.00 1.34 C ATOM 0 H LEU A 78 71.151 2.914 1.073 1.00 0.57 H new ATOM 0 HA LEU A 78 71.669 0.405 -0.331 1.00 0.62 H new ATOM 0 HB2 LEU A 78 73.137 2.730 0.975 1.00 0.66 H new ATOM 0 HB3 LEU A 78 74.064 1.298 0.575 1.00 0.66 H new ATOM 0 HG LEU A 78 72.290 2.823 -1.392 1.00 0.73 H new ATOM 0 HD11 LEU A 78 74.438 3.544 -2.399 1.00 1.10 H new ATOM 0 HD12 LEU A 78 74.301 4.108 -0.717 1.00 1.10 H new ATOM 0 HD13 LEU A 78 75.327 2.707 -1.105 1.00 1.10 H new ATOM 0 HD21 LEU A 78 73.396 1.379 -3.082 1.00 1.34 H new ATOM 0 HD22 LEU A 78 74.284 0.543 -1.786 1.00 1.34 H new ATOM 0 HD23 LEU A 78 72.513 0.401 -1.886 1.00 1.34 H new ATOM 1189 N VAL A 79 72.501 0.476 2.855 1.00 0.64 N ATOM 1190 CA VAL A 79 72.749 -0.451 3.996 1.00 0.68 C ATOM 1191 C VAL A 79 71.617 -1.476 4.095 1.00 0.78 C ATOM 1192 O VAL A 79 71.801 -2.573 4.581 1.00 0.92 O ATOM 1193 CB VAL A 79 72.776 0.441 5.236 1.00 0.73 C ATOM 1194 CG1 VAL A 79 73.026 -0.417 6.478 1.00 1.15 C ATOM 1195 CG2 VAL A 79 73.897 1.473 5.099 1.00 0.91 C ATOM 0 H VAL A 79 72.613 1.467 3.067 1.00 0.64 H new ATOM 0 HA VAL A 79 73.677 -1.011 3.880 1.00 0.68 H new ATOM 0 HB VAL A 79 71.819 0.953 5.334 1.00 0.73 H new ATOM 0 HG11 VAL A 79 73.045 0.220 7.362 1.00 1.15 H new ATOM 0 HG12 VAL A 79 72.228 -1.153 6.578 1.00 1.15 H new ATOM 0 HG13 VAL A 79 73.983 -0.930 6.379 1.00 1.15 H new ATOM 0 HG21 VAL A 79 73.916 2.109 5.984 1.00 0.91 H new ATOM 0 HG22 VAL A 79 74.854 0.960 5.000 1.00 0.91 H new ATOM 0 HG23 VAL A 79 73.721 2.086 4.215 1.00 0.91 H new ATOM 1205 N MET A 80 70.448 -1.127 3.631 1.00 0.82 N ATOM 1206 CA MET A 80 69.308 -2.085 3.694 1.00 0.93 C ATOM 1207 C MET A 80 69.461 -3.149 2.605 1.00 0.92 C ATOM 1208 O MET A 80 69.176 -4.311 2.813 1.00 0.99 O ATOM 1209 CB MET A 80 68.061 -1.234 3.445 1.00 1.04 C ATOM 1210 CG MET A 80 67.036 -1.496 4.550 1.00 1.05 C ATOM 1211 SD MET A 80 65.887 -0.101 4.649 1.00 1.64 S ATOM 1212 CE MET A 80 64.962 -0.460 3.135 1.00 1.27 C ATOM 0 H MET A 80 70.233 -0.222 3.212 1.00 0.82 H new ATOM 0 HA MET A 80 69.256 -2.609 4.648 1.00 0.93 H new ATOM 0 HB2 MET A 80 68.327 -0.177 3.424 1.00 1.04 H new ATOM 0 HB3 MET A 80 67.632 -1.474 2.472 1.00 1.04 H new ATOM 0 HG2 MET A 80 66.490 -2.417 4.344 1.00 1.05 H new ATOM 0 HG3 MET A 80 67.542 -1.633 5.506 1.00 1.05 H new ATOM 0 HE1 MET A 80 64.120 0.227 3.052 1.00 1.27 H new ATOM 0 HE2 MET A 80 65.616 -0.339 2.272 1.00 1.27 H new ATOM 0 HE3 MET A 80 64.592 -1.485 3.169 1.00 1.27 H new ATOM 1222 N MET A 81 69.917 -2.760 1.445 1.00 0.86 N ATOM 1223 CA MET A 81 70.096 -3.748 0.343 1.00 0.88 C ATOM 1224 C MET A 81 71.227 -4.720 0.690 1.00 0.90 C ATOM 1225 O MET A 81 71.041 -5.920 0.719 1.00 1.04 O ATOM 1226 CB MET A 81 70.466 -2.911 -0.882 1.00 0.86 C ATOM 1227 CG MET A 81 69.241 -2.755 -1.786 1.00 0.97 C ATOM 1228 SD MET A 81 69.386 -1.221 -2.735 1.00 1.31 S ATOM 1229 CE MET A 81 67.753 -1.280 -3.513 1.00 0.93 C ATOM 0 H MET A 81 70.173 -1.800 1.213 1.00 0.86 H new ATOM 0 HA MET A 81 69.201 -4.346 0.172 1.00 0.88 H new ATOM 0 HB2 MET A 81 70.827 -1.931 -0.570 1.00 0.86 H new ATOM 0 HB3 MET A 81 71.277 -3.390 -1.431 1.00 0.86 H new ATOM 0 HG2 MET A 81 69.163 -3.607 -2.461 1.00 0.97 H new ATOM 0 HG3 MET A 81 68.332 -2.739 -1.185 1.00 0.97 H new ATOM 0 HE1 MET A 81 67.737 -0.615 -4.377 1.00 0.93 H new ATOM 0 HE2 MET A 81 67.540 -2.299 -3.835 1.00 0.93 H new ATOM 0 HE3 MET A 81 66.997 -0.961 -2.796 1.00 0.93 H new ATOM 1239 N VAL A 82 72.398 -4.209 0.958 1.00 0.81 N ATOM 1240 CA VAL A 82 73.540 -5.103 1.307 1.00 0.87 C ATOM 1241 C VAL A 82 73.125 -6.078 2.412 1.00 0.93 C ATOM 1242 O VAL A 82 73.649 -7.168 2.521 1.00 1.06 O ATOM 1243 CB VAL A 82 74.645 -4.165 1.800 1.00 0.86 C ATOM 1244 CG1 VAL A 82 74.049 -3.116 2.741 1.00 1.12 C ATOM 1245 CG2 VAL A 82 75.703 -4.975 2.553 1.00 1.38 C ATOM 0 H VAL A 82 72.614 -3.212 0.951 1.00 0.81 H new ATOM 0 HA VAL A 82 73.869 -5.705 0.460 1.00 0.87 H new ATOM 0 HB VAL A 82 75.103 -3.668 0.945 1.00 0.86 H new ATOM 0 HG11 VAL A 82 74.838 -2.450 3.090 1.00 1.12 H new ATOM 0 HG12 VAL A 82 73.294 -2.537 2.209 1.00 1.12 H new ATOM 0 HG13 VAL A 82 73.589 -3.613 3.595 1.00 1.12 H new ATOM 0 HG21 VAL A 82 76.490 -4.308 2.904 1.00 1.38 H new ATOM 0 HG22 VAL A 82 75.241 -5.472 3.406 1.00 1.38 H new ATOM 0 HG23 VAL A 82 76.132 -5.722 1.886 1.00 1.38 H new ATOM 1255 N ARG A 83 72.185 -5.693 3.230 1.00 0.92 N ATOM 1256 CA ARG A 83 71.735 -6.599 4.325 1.00 1.06 C ATOM 1257 C ARG A 83 70.900 -7.745 3.747 1.00 1.17 C ATOM 1258 O ARG A 83 71.022 -8.883 4.155 1.00 1.35 O ATOM 1259 CB ARG A 83 70.881 -5.720 5.239 1.00 1.12 C ATOM 1260 CG ARG A 83 71.784 -4.979 6.227 1.00 1.21 C ATOM 1261 CD ARG A 83 70.987 -3.868 6.915 1.00 1.42 C ATOM 1262 NE ARG A 83 70.836 -4.322 8.325 1.00 1.54 N ATOM 1263 CZ ARG A 83 71.584 -3.803 9.260 1.00 1.90 C ATOM 1264 NH1 ARG A 83 71.285 -2.636 9.762 1.00 1.93 N ATOM 1265 NH2 ARG A 83 72.631 -4.451 9.694 1.00 2.73 N ATOM 0 H ARG A 83 71.709 -4.792 3.188 1.00 0.92 H new ATOM 0 HA ARG A 83 72.570 -7.051 4.860 1.00 1.06 H new ATOM 0 HB2 ARG A 83 70.311 -5.005 4.645 1.00 1.12 H new ATOM 0 HB3 ARG A 83 70.159 -6.333 5.779 1.00 1.12 H new ATOM 0 HG2 ARG A 83 72.175 -5.674 6.970 1.00 1.21 H new ATOM 0 HG3 ARG A 83 72.642 -4.555 5.705 1.00 1.21 H new ATOM 0 HD2 ARG A 83 71.512 -2.914 6.861 1.00 1.42 H new ATOM 0 HD3 ARG A 83 70.017 -3.725 6.440 1.00 1.42 H new ATOM 0 HE ARG A 83 70.149 -5.038 8.560 1.00 1.54 H new ATOM 0 HH11 ARG A 83 70.467 -2.130 9.424 1.00 1.93 H new ATOM 0 HH12 ARG A 83 71.870 -2.230 10.493 1.00 1.93 H new ATOM 0 HH21 ARG A 83 72.865 -5.363 9.302 1.00 2.73 H new ATOM 0 HH22 ARG A 83 73.215 -4.045 10.425 1.00 2.73 H new ATOM 1279 N CYS A 84 70.054 -7.452 2.797 1.00 1.21 N ATOM 1280 CA CYS A 84 69.213 -8.524 2.190 1.00 1.46 C ATOM 1281 C CYS A 84 69.986 -9.232 1.074 1.00 1.52 C ATOM 1282 O CYS A 84 69.499 -10.162 0.462 1.00 1.97 O ATOM 1283 CB CYS A 84 67.995 -7.796 1.620 1.00 1.72 C ATOM 1284 SG CYS A 84 66.558 -8.895 1.670 1.00 2.58 S ATOM 0 H CYS A 84 69.909 -6.518 2.415 1.00 1.21 H new ATOM 0 HA CYS A 84 68.929 -9.288 2.914 1.00 1.46 H new ATOM 0 HB2 CYS A 84 67.795 -6.892 2.196 1.00 1.72 H new ATOM 0 HB3 CYS A 84 68.192 -7.483 0.595 1.00 1.72 H new ATOM 0 HG CYS A 84 65.521 -8.276 1.187 1.00 2.58 H new ATOM 1290 N MET A 85 71.188 -8.801 0.805 1.00 1.31 N ATOM 1291 CA MET A 85 71.991 -9.449 -0.272 1.00 1.51 C ATOM 1292 C MET A 85 72.721 -10.677 0.278 1.00 1.66 C ATOM 1293 O MET A 85 72.448 -11.797 -0.105 1.00 2.46 O ATOM 1294 CB MET A 85 72.995 -8.384 -0.715 1.00 1.47 C ATOM 1295 CG MET A 85 72.395 -7.558 -1.854 1.00 1.57 C ATOM 1296 SD MET A 85 73.724 -6.921 -2.903 1.00 1.89 S ATOM 1297 CE MET A 85 73.798 -5.258 -2.191 1.00 1.57 C ATOM 0 H MET A 85 71.649 -8.028 1.284 1.00 1.31 H new ATOM 0 HA MET A 85 71.369 -9.792 -1.099 1.00 1.51 H new ATOM 0 HB2 MET A 85 73.248 -7.736 0.124 1.00 1.47 H new ATOM 0 HB3 MET A 85 73.921 -8.856 -1.043 1.00 1.47 H new ATOM 0 HG2 MET A 85 71.715 -8.172 -2.444 1.00 1.57 H new ATOM 0 HG3 MET A 85 71.809 -6.733 -1.449 1.00 1.57 H new ATOM 0 HE1 MET A 85 73.766 -4.518 -2.991 1.00 1.57 H new ATOM 0 HE2 MET A 85 72.948 -5.109 -1.525 1.00 1.57 H new ATOM 0 HE3 MET A 85 74.724 -5.144 -1.628 1.00 1.57 H new