USER MOD reduce.3.24.130724 H: found=0, std=0, add=609, rem=0, adj=15 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 180:sc= -0.0319 (180deg=0) USER MOD Set 1.2: A 84 CYS SG : rot -170:sc= -0.0311 USER MOD Set 2.1: A 13 THR OG1 : rot -170:sc= -0.843 USER MOD Set 2.2: A 16 GLN : amide:sc= -1.74 K(o=-2.6,f=-1.4) 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= -3.61! C(o=-3.6!,f=-5.5!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 ASN : amide:sc= -0.301 K(o=-0.3,f=-3.5!) USER MOD Single : A 21 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.00799) USER MOD Single : A 35 CYS SG : rot -102:sc= -2.36 USER MOD Single : A 37 SER OG : rot 180:sc= 0.00348 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 151:sc= -0.0382 (180deg=-0.236) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 MET CE :methyl 180:sc= -0.0717 (180deg=-0.0717) USER MOD Single : A 47 MET CE :methyl -171:sc= 0 (180deg=-0.000292) USER MOD Single : A 50 GLN : amide:sc= -0.0672 K(o=-0.067,f=-2.3!) USER MOD Single : A 51 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 53 THR OG1 : rot 180:sc= -0.729 USER MOD Single : A 58 GLN : amide:sc= -1.23! C(o=-1.2!,f=-1.2!) USER MOD Single : A 69 SER OG : rot 170:sc= -2.25 USER MOD Single : A 71 THR OG1 : rot 180:sc= 0 USER MOD Single : A 80 MET CE :methyl -114:sc= -0.0331 (180deg=-1.55) USER MOD Single : A 81 MET CE :methyl -159:sc= -1.82 (180deg=-2.66!) USER MOD Single : A 85 MET CE :methyl -175:sc= 0 (180deg=-0.0149) USER MOD ----------------------------------------------------------------- ATOM 63 N TYR A 5 78.896 -4.311 8.801 1.00 1.29 N ATOM 64 CA TYR A 5 78.008 -3.867 7.689 1.00 1.15 C ATOM 65 C TYR A 5 78.556 -2.589 7.048 1.00 1.04 C ATOM 66 O TYR A 5 78.432 -2.376 5.859 1.00 1.02 O ATOM 67 CB TYR A 5 76.655 -3.597 8.347 1.00 1.16 C ATOM 68 CG TYR A 5 75.918 -4.901 8.534 1.00 1.39 C ATOM 69 CD1 TYR A 5 75.092 -5.389 7.515 1.00 1.97 C ATOM 70 CD2 TYR A 5 76.062 -5.622 9.726 1.00 1.89 C ATOM 71 CE1 TYR A 5 74.408 -6.597 7.687 1.00 2.21 C ATOM 72 CE2 TYR A 5 75.378 -6.831 9.898 1.00 2.12 C ATOM 73 CZ TYR A 5 74.550 -7.319 8.879 1.00 1.97 C ATOM 74 OH TYR A 5 73.877 -8.511 9.049 1.00 2.28 O ATOM 0 HA TYR A 5 77.936 -4.613 6.897 1.00 1.15 H new ATOM 0 HB2 TYR A 5 76.798 -3.106 9.310 1.00 1.16 H new ATOM 0 HB3 TYR A 5 76.066 -2.920 7.728 1.00 1.16 H new ATOM 0 HD1 TYR A 5 74.983 -4.833 6.596 1.00 1.97 H new ATOM 0 HD2 TYR A 5 76.700 -5.245 10.512 1.00 1.89 H new ATOM 0 HE1 TYR A 5 73.770 -6.973 6.901 1.00 2.21 H new ATOM 0 HE2 TYR A 5 75.489 -7.388 10.817 1.00 2.12 H new ATOM 0 HH TYR A 5 74.087 -8.882 9.931 1.00 2.28 H new ATOM 84 N LYS A 6 79.162 -1.735 7.827 1.00 1.08 N ATOM 85 CA LYS A 6 79.715 -0.472 7.259 1.00 1.15 C ATOM 86 C LYS A 6 80.800 -0.787 6.225 1.00 1.34 C ATOM 87 O LYS A 6 81.240 0.075 5.491 1.00 1.48 O ATOM 88 CB LYS A 6 80.310 0.274 8.454 1.00 1.28 C ATOM 89 CG LYS A 6 79.210 1.079 9.152 1.00 1.93 C ATOM 90 CD LYS A 6 79.438 2.572 8.911 1.00 2.17 C ATOM 91 CE LYS A 6 78.352 3.377 9.633 1.00 3.13 C ATOM 92 NZ LYS A 6 78.394 4.731 9.011 1.00 3.45 N ATOM 0 H LYS A 6 79.298 -1.857 8.831 1.00 1.08 H new ATOM 0 HA LYS A 6 78.954 0.119 6.749 1.00 1.15 H new ATOM 0 HB2 LYS A 6 80.757 -0.434 9.153 1.00 1.28 H new ATOM 0 HB3 LYS A 6 81.107 0.939 8.121 1.00 1.28 H new ATOM 0 HG2 LYS A 6 78.232 0.784 8.772 1.00 1.93 H new ATOM 0 HG3 LYS A 6 79.213 0.868 10.221 1.00 1.93 H new ATOM 0 HD2 LYS A 6 80.424 2.864 9.274 1.00 2.17 H new ATOM 0 HD3 LYS A 6 79.415 2.787 7.843 1.00 2.17 H new ATOM 0 HE2 LYS A 6 77.372 2.916 9.509 1.00 3.13 H new ATOM 0 HE3 LYS A 6 78.546 3.429 10.704 1.00 3.13 H new ATOM 0 HZ1 LYS A 6 77.677 5.339 9.455 1.00 3.45 H new ATOM 0 HZ2 LYS A 6 79.336 5.148 9.151 1.00 3.45 H new ATOM 0 HZ3 LYS A 6 78.198 4.651 7.993 1.00 3.45 H new ATOM 106 N ALA A 7 81.235 -2.017 6.162 1.00 1.45 N ATOM 107 CA ALA A 7 82.291 -2.385 5.174 1.00 1.74 C ATOM 108 C ALA A 7 81.651 -2.869 3.869 1.00 1.74 C ATOM 109 O ALA A 7 82.151 -2.617 2.790 1.00 1.92 O ATOM 110 CB ALA A 7 83.077 -3.514 5.840 1.00 1.95 C ATOM 0 H ALA A 7 80.906 -2.782 6.751 1.00 1.45 H new ATOM 0 HA ALA A 7 82.930 -1.540 4.917 1.00 1.74 H new ATOM 0 HB1 ALA A 7 83.876 -3.843 5.175 1.00 1.95 H new ATOM 0 HB2 ALA A 7 83.508 -3.155 6.775 1.00 1.95 H new ATOM 0 HB3 ALA A 7 82.409 -4.350 6.046 1.00 1.95 H new ATOM 116 N ALA A 8 80.549 -3.563 3.958 1.00 1.60 N ATOM 117 CA ALA A 8 79.879 -4.064 2.722 1.00 1.68 C ATOM 118 C ALA A 8 79.339 -2.892 1.898 1.00 1.49 C ATOM 119 O ALA A 8 79.055 -3.026 0.724 1.00 1.62 O ATOM 120 CB ALA A 8 78.731 -4.942 3.222 1.00 1.71 C ATOM 0 H ALA A 8 80.083 -3.805 4.832 1.00 1.60 H new ATOM 0 HA ALA A 8 80.563 -4.615 2.077 1.00 1.68 H new ATOM 0 HB1 ALA A 8 78.187 -5.350 2.370 1.00 1.71 H new ATOM 0 HB2 ALA A 8 79.132 -5.759 3.821 1.00 1.71 H new ATOM 0 HB3 ALA A 8 78.054 -4.344 3.832 1.00 1.71 H new ATOM 126 N VAL A 9 79.192 -1.746 2.503 1.00 1.25 N ATOM 127 CA VAL A 9 78.667 -0.569 1.753 1.00 1.20 C ATOM 128 C VAL A 9 79.797 0.112 0.975 1.00 1.40 C ATOM 129 O VAL A 9 79.630 0.508 -0.161 1.00 1.41 O ATOM 130 CB VAL A 9 78.112 0.369 2.826 1.00 1.13 C ATOM 131 CG1 VAL A 9 77.571 1.638 2.166 1.00 1.83 C ATOM 132 CG2 VAL A 9 76.981 -0.333 3.581 1.00 1.52 C ATOM 0 H VAL A 9 79.412 -1.573 3.484 1.00 1.25 H new ATOM 0 HA VAL A 9 77.907 -0.850 1.024 1.00 1.20 H new ATOM 0 HB VAL A 9 78.907 0.633 3.523 1.00 1.13 H new ATOM 0 HG11 VAL A 9 77.176 2.306 2.931 1.00 1.83 H new ATOM 0 HG12 VAL A 9 78.375 2.139 1.627 1.00 1.83 H new ATOM 0 HG13 VAL A 9 76.776 1.375 1.468 1.00 1.83 H new ATOM 0 HG21 VAL A 9 76.585 0.335 4.346 1.00 1.52 H new ATOM 0 HG22 VAL A 9 76.187 -0.597 2.883 1.00 1.52 H new ATOM 0 HG23 VAL A 9 77.365 -1.238 4.053 1.00 1.52 H new ATOM 142 N GLU A 10 80.945 0.256 1.580 1.00 1.64 N ATOM 143 CA GLU A 10 82.084 0.916 0.875 1.00 1.94 C ATOM 144 C GLU A 10 82.685 -0.024 -0.172 1.00 1.97 C ATOM 145 O GLU A 10 83.224 0.410 -1.170 1.00 2.19 O ATOM 146 CB GLU A 10 83.106 1.220 1.971 1.00 2.23 C ATOM 147 CG GLU A 10 82.709 2.506 2.698 1.00 2.75 C ATOM 148 CD GLU A 10 83.861 2.963 3.596 1.00 3.11 C ATOM 149 OE1 GLU A 10 84.355 2.146 4.355 1.00 3.61 O ATOM 150 OE2 GLU A 10 84.228 4.123 3.508 1.00 3.35 O ATOM 0 H GLU A 10 81.144 -0.054 2.531 1.00 1.64 H new ATOM 0 HA GLU A 10 81.771 1.816 0.346 1.00 1.94 H new ATOM 0 HB2 GLU A 10 83.155 0.391 2.677 1.00 2.23 H new ATOM 0 HB3 GLU A 10 84.100 1.328 1.536 1.00 2.23 H new ATOM 0 HG2 GLU A 10 82.467 3.285 1.975 1.00 2.75 H new ATOM 0 HG3 GLU A 10 81.813 2.336 3.296 1.00 2.75 H new ATOM 157 N GLN A 11 82.602 -1.307 0.047 1.00 1.87 N ATOM 158 CA GLN A 11 83.175 -2.269 -0.938 1.00 2.00 C ATOM 159 C GLN A 11 82.346 -2.272 -2.226 1.00 1.46 C ATOM 160 O GLN A 11 82.730 -2.852 -3.221 1.00 1.69 O ATOM 161 CB GLN A 11 83.101 -3.631 -0.249 1.00 2.54 C ATOM 162 CG GLN A 11 84.435 -3.926 0.438 1.00 3.27 C ATOM 163 CD GLN A 11 84.234 -3.954 1.954 1.00 3.83 C ATOM 164 OE1 GLN A 11 84.455 -2.966 2.626 1.00 4.41 O ATOM 165 NE2 GLN A 11 83.820 -5.051 2.526 1.00 3.95 N ATOM 0 H GLN A 11 82.163 -1.731 0.864 1.00 1.87 H new ATOM 0 HA GLN A 11 84.195 -2.009 -1.221 1.00 2.00 H new ATOM 0 HB2 GLN A 11 82.293 -3.637 0.483 1.00 2.54 H new ATOM 0 HB3 GLN A 11 82.876 -4.408 -0.979 1.00 2.54 H new ATOM 0 HG2 GLN A 11 84.829 -4.883 0.095 1.00 3.27 H new ATOM 0 HG3 GLN A 11 85.169 -3.165 0.172 1.00 3.27 H new ATOM 0 HE21 GLN A 11 83.634 -5.881 1.963 1.00 3.95 H new ATOM 0 HE22 GLN A 11 83.682 -5.079 3.536 1.00 3.95 H new ATOM 174 N LEU A 12 81.211 -1.629 -2.215 1.00 1.14 N ATOM 175 CA LEU A 12 80.359 -1.598 -3.439 1.00 1.23 C ATOM 176 C LEU A 12 81.149 -1.034 -4.623 1.00 1.75 C ATOM 177 O LEU A 12 81.863 -0.060 -4.499 1.00 2.52 O ATOM 178 CB LEU A 12 79.191 -0.678 -3.086 1.00 1.10 C ATOM 179 CG LEU A 12 78.321 -1.349 -2.022 1.00 1.16 C ATOM 180 CD1 LEU A 12 77.174 -0.414 -1.635 1.00 1.74 C ATOM 181 CD2 LEU A 12 77.749 -2.652 -2.582 1.00 1.62 C ATOM 0 H LEU A 12 80.836 -1.124 -1.412 1.00 1.14 H new ATOM 0 HA LEU A 12 80.021 -2.592 -3.730 1.00 1.23 H new ATOM 0 HB2 LEU A 12 79.564 0.277 -2.717 1.00 1.10 H new ATOM 0 HB3 LEU A 12 78.598 -0.466 -3.976 1.00 1.10 H new ATOM 0 HG LEU A 12 78.926 -1.565 -1.141 1.00 1.16 H new ATOM 0 HD11 LEU A 12 76.554 -0.893 -0.877 1.00 1.74 H new ATOM 0 HD12 LEU A 12 77.581 0.516 -1.237 1.00 1.74 H new ATOM 0 HD13 LEU A 12 76.568 -0.198 -2.515 1.00 1.74 H new ATOM 0 HD21 LEU A 12 77.129 -3.132 -1.825 1.00 1.62 H new ATOM 0 HD22 LEU A 12 77.144 -2.435 -3.463 1.00 1.62 H new ATOM 0 HD23 LEU A 12 78.566 -3.319 -2.858 1.00 1.62 H new ATOM 193 N THR A 13 81.023 -1.641 -5.771 1.00 1.74 N ATOM 194 CA THR A 13 81.764 -1.143 -6.965 1.00 2.37 C ATOM 195 C THR A 13 81.194 0.201 -7.422 1.00 2.28 C ATOM 196 O THR A 13 80.051 0.523 -7.163 1.00 1.84 O ATOM 197 CB THR A 13 81.545 -2.211 -8.039 1.00 2.87 C ATOM 198 OG1 THR A 13 80.157 -2.327 -8.313 1.00 2.80 O ATOM 199 CG2 THR A 13 82.085 -3.553 -7.541 1.00 3.47 C ATOM 0 H THR A 13 80.439 -2.461 -5.934 1.00 1.74 H new ATOM 0 HA THR A 13 82.822 -0.983 -6.756 1.00 2.37 H new ATOM 0 HB THR A 13 82.071 -1.926 -8.950 1.00 2.87 H new ATOM 0 HG1 THR A 13 80.000 -3.112 -8.879 1.00 2.80 H new ATOM 0 HG21 THR A 13 81.929 -4.314 -8.306 1.00 3.47 H new ATOM 0 HG22 THR A 13 83.151 -3.461 -7.332 1.00 3.47 H new ATOM 0 HG23 THR A 13 81.560 -3.841 -6.630 1.00 3.47 H new ATOM 207 N GLU A 14 81.982 0.989 -8.102 1.00 2.79 N ATOM 208 CA GLU A 14 81.489 2.313 -8.576 1.00 2.85 C ATOM 209 C GLU A 14 80.304 2.126 -9.528 1.00 2.54 C ATOM 210 O GLU A 14 79.382 2.916 -9.549 1.00 2.21 O ATOM 211 CB GLU A 14 82.675 2.936 -9.313 1.00 3.57 C ATOM 212 CG GLU A 14 82.848 4.389 -8.867 1.00 3.91 C ATOM 213 CD GLU A 14 83.625 5.161 -9.936 1.00 4.24 C ATOM 214 OE1 GLU A 14 84.351 4.529 -10.684 1.00 4.48 O ATOM 215 OE2 GLU A 14 83.480 6.371 -9.986 1.00 4.66 O ATOM 0 H GLU A 14 82.947 0.772 -8.350 1.00 2.79 H new ATOM 0 HA GLU A 14 81.142 2.942 -7.756 1.00 2.85 H new ATOM 0 HB2 GLU A 14 83.583 2.370 -9.105 1.00 3.57 H new ATOM 0 HB3 GLU A 14 82.511 2.892 -10.390 1.00 3.57 H new ATOM 0 HG2 GLU A 14 81.873 4.850 -8.706 1.00 3.91 H new ATOM 0 HG3 GLU A 14 83.380 4.428 -7.916 1.00 3.91 H new ATOM 222 N GLU A 15 80.323 1.086 -10.317 1.00 2.73 N ATOM 223 CA GLU A 15 79.198 0.851 -11.268 1.00 2.59 C ATOM 224 C GLU A 15 77.911 0.538 -10.499 1.00 2.19 C ATOM 225 O GLU A 15 76.821 0.642 -11.026 1.00 2.08 O ATOM 226 CB GLU A 15 79.631 -0.354 -12.104 1.00 3.01 C ATOM 227 CG GLU A 15 79.814 -1.570 -11.194 1.00 3.67 C ATOM 228 CD GLU A 15 80.255 -2.771 -12.032 1.00 4.32 C ATOM 229 OE1 GLU A 15 79.646 -3.008 -13.062 1.00 4.98 O ATOM 230 OE2 GLU A 15 81.197 -3.435 -11.630 1.00 4.51 O ATOM 0 H GLU A 15 81.068 0.390 -10.345 1.00 2.73 H new ATOM 0 HA GLU A 15 78.992 1.724 -11.888 1.00 2.59 H new ATOM 0 HB2 GLU A 15 78.883 -0.568 -12.867 1.00 3.01 H new ATOM 0 HB3 GLU A 15 80.563 -0.133 -12.624 1.00 3.01 H new ATOM 0 HG2 GLU A 15 80.558 -1.355 -10.427 1.00 3.67 H new ATOM 0 HG3 GLU A 15 78.881 -1.796 -10.678 1.00 3.67 H new ATOM 237 N GLN A 16 78.027 0.154 -9.257 1.00 2.04 N ATOM 238 CA GLN A 16 76.809 -0.165 -8.459 1.00 1.73 C ATOM 239 C GLN A 16 76.173 1.123 -7.928 1.00 1.35 C ATOM 240 O GLN A 16 75.074 1.483 -8.301 1.00 1.17 O ATOM 241 CB GLN A 16 77.309 -1.032 -7.304 1.00 1.74 C ATOM 242 CG GLN A 16 76.113 -1.606 -6.541 1.00 2.16 C ATOM 243 CD GLN A 16 76.479 -2.980 -5.979 1.00 2.30 C ATOM 244 OE1 GLN A 16 75.619 -3.813 -5.770 1.00 3.06 O ATOM 245 NE2 GLN A 16 77.729 -3.252 -5.721 1.00 2.19 N ATOM 0 H GLN A 16 78.912 0.047 -8.761 1.00 2.04 H new ATOM 0 HA GLN A 16 76.048 -0.674 -9.051 1.00 1.73 H new ATOM 0 HB2 GLN A 16 77.932 -1.841 -7.686 1.00 1.74 H new ATOM 0 HB3 GLN A 16 77.931 -0.439 -6.633 1.00 1.74 H new ATOM 0 HG2 GLN A 16 75.828 -0.934 -5.731 1.00 2.16 H new ATOM 0 HG3 GLN A 16 75.252 -1.690 -7.204 1.00 2.16 H new ATOM 0 HE21 GLN A 16 78.450 -2.552 -5.897 1.00 2.19 H new ATOM 0 HE22 GLN A 16 77.985 -4.164 -5.344 1.00 2.19 H new ATOM 254 N LYS A 17 76.853 1.818 -7.059 1.00 1.41 N ATOM 255 CA LYS A 17 76.284 3.081 -6.505 1.00 1.21 C ATOM 256 C LYS A 17 75.885 4.025 -7.642 1.00 1.08 C ATOM 257 O LYS A 17 75.033 4.877 -7.484 1.00 0.97 O ATOM 258 CB LYS A 17 77.411 3.693 -5.672 1.00 1.52 C ATOM 259 CG LYS A 17 77.601 2.879 -4.391 1.00 2.28 C ATOM 260 CD LYS A 17 79.088 2.822 -4.037 1.00 2.64 C ATOM 261 CE LYS A 17 79.337 3.600 -2.743 1.00 2.74 C ATOM 262 NZ LYS A 17 80.705 3.200 -2.309 1.00 2.91 N ATOM 0 H LYS A 17 77.777 1.567 -6.708 1.00 1.41 H new ATOM 0 HA LYS A 17 75.388 2.903 -5.910 1.00 1.21 H new ATOM 0 HB2 LYS A 17 78.337 3.706 -6.247 1.00 1.52 H new ATOM 0 HB3 LYS A 17 77.174 4.728 -5.426 1.00 1.52 H new ATOM 0 HG2 LYS A 17 77.039 3.331 -3.574 1.00 2.28 H new ATOM 0 HG3 LYS A 17 77.210 1.871 -4.527 1.00 2.28 H new ATOM 0 HD2 LYS A 17 79.404 1.786 -3.917 1.00 2.64 H new ATOM 0 HD3 LYS A 17 79.682 3.245 -4.848 1.00 2.64 H new ATOM 0 HE2 LYS A 17 79.275 4.675 -2.911 1.00 2.74 H new ATOM 0 HE3 LYS A 17 78.594 3.352 -1.985 1.00 2.74 H new ATOM 0 HZ1 LYS A 17 80.947 3.694 -1.426 1.00 2.91 H new ATOM 0 HZ2 LYS A 17 80.732 2.173 -2.150 1.00 2.91 H new ATOM 0 HZ3 LYS A 17 81.392 3.454 -3.047 1.00 2.91 H new ATOM 276 N ASN A 18 76.494 3.881 -8.788 1.00 1.19 N ATOM 277 CA ASN A 18 76.144 4.771 -9.931 1.00 1.13 C ATOM 278 C ASN A 18 74.727 4.466 -10.422 1.00 0.92 C ATOM 279 O ASN A 18 74.033 5.329 -10.923 1.00 0.77 O ATOM 280 CB ASN A 18 77.169 4.441 -11.017 1.00 1.38 C ATOM 281 CG ASN A 18 78.216 5.554 -11.089 1.00 1.81 C ATOM 282 OD1 ASN A 18 78.113 6.547 -10.398 1.00 1.98 O ATOM 283 ND2 ASN A 18 79.227 5.428 -11.905 1.00 2.51 N ATOM 0 H ASN A 18 77.217 3.188 -8.981 1.00 1.19 H new ATOM 0 HA ASN A 18 76.166 5.826 -9.656 1.00 1.13 H new ATOM 0 HB2 ASN A 18 77.651 3.488 -10.799 1.00 1.38 H new ATOM 0 HB3 ASN A 18 76.671 4.333 -11.981 1.00 1.38 H new ATOM 0 HD21 ASN A 18 79.931 6.164 -11.962 1.00 2.51 H new ATOM 0 HD22 ASN A 18 79.313 4.594 -12.485 1.00 2.51 H new ATOM 290 N GLU A 19 74.294 3.243 -10.283 1.00 1.02 N ATOM 291 CA GLU A 19 72.923 2.879 -10.741 1.00 0.98 C ATOM 292 C GLU A 19 71.906 3.136 -9.627 1.00 0.83 C ATOM 293 O GLU A 19 70.723 3.267 -9.871 1.00 0.82 O ATOM 294 CB GLU A 19 72.997 1.387 -11.064 1.00 1.25 C ATOM 295 CG GLU A 19 73.125 1.198 -12.576 1.00 1.54 C ATOM 296 CD GLU A 19 74.601 1.268 -12.976 1.00 2.01 C ATOM 297 OE1 GLU A 19 75.064 2.359 -13.264 1.00 2.48 O ATOM 298 OE2 GLU A 19 75.242 0.230 -12.986 1.00 2.60 O ATOM 0 H GLU A 19 74.831 2.479 -9.872 1.00 1.02 H new ATOM 0 HA GLU A 19 72.606 3.468 -11.602 1.00 0.98 H new ATOM 0 HB2 GLU A 19 73.850 0.936 -10.557 1.00 1.25 H new ATOM 0 HB3 GLU A 19 72.104 0.880 -10.698 1.00 1.25 H new ATOM 0 HG2 GLU A 19 72.703 0.237 -12.870 1.00 1.54 H new ATOM 0 HG3 GLU A 19 72.559 1.969 -13.099 1.00 1.54 H new ATOM 305 N PHE A 20 72.356 3.209 -8.405 1.00 0.83 N ATOM 306 CA PHE A 20 71.411 3.458 -7.279 1.00 0.78 C ATOM 307 C PHE A 20 71.097 4.953 -7.179 1.00 0.69 C ATOM 308 O PHE A 20 70.007 5.343 -6.812 1.00 0.74 O ATOM 309 CB PHE A 20 72.145 2.970 -6.028 1.00 0.94 C ATOM 310 CG PHE A 20 72.435 1.486 -6.139 1.00 1.20 C ATOM 311 CD1 PHE A 20 71.903 0.736 -7.199 1.00 2.07 C ATOM 312 CD2 PHE A 20 73.238 0.861 -5.178 1.00 1.96 C ATOM 313 CE1 PHE A 20 72.176 -0.634 -7.294 1.00 2.93 C ATOM 314 CE2 PHE A 20 73.510 -0.509 -5.274 1.00 2.88 C ATOM 315 CZ PHE A 20 72.979 -1.256 -6.332 1.00 3.19 C ATOM 0 H PHE A 20 73.335 3.107 -8.137 1.00 0.83 H new ATOM 0 HA PHE A 20 70.459 2.944 -7.413 1.00 0.78 H new ATOM 0 HB2 PHE A 20 73.077 3.522 -5.905 1.00 0.94 H new ATOM 0 HB3 PHE A 20 71.540 3.165 -5.143 1.00 0.94 H new ATOM 0 HD1 PHE A 20 71.283 1.216 -7.942 1.00 2.07 H new ATOM 0 HD2 PHE A 20 73.648 1.436 -4.361 1.00 1.96 H new ATOM 0 HE1 PHE A 20 71.767 -1.211 -8.110 1.00 2.93 H new ATOM 0 HE2 PHE A 20 74.130 -0.990 -4.531 1.00 2.88 H new ATOM 0 HZ PHE A 20 73.189 -2.313 -6.406 1.00 3.19 H new ATOM 325 N LYS A 21 72.040 5.793 -7.509 1.00 0.73 N ATOM 326 CA LYS A 21 71.785 7.261 -7.439 1.00 0.83 C ATOM 327 C LYS A 21 70.580 7.616 -8.313 1.00 0.81 C ATOM 328 O LYS A 21 69.651 8.263 -7.872 1.00 0.97 O ATOM 329 CB LYS A 21 73.057 7.912 -7.985 1.00 1.00 C ATOM 330 CG LYS A 21 73.082 9.392 -7.600 1.00 1.37 C ATOM 331 CD LYS A 21 74.080 10.134 -8.493 1.00 1.81 C ATOM 332 CE LYS A 21 74.949 11.055 -7.633 1.00 2.52 C ATOM 333 NZ LYS A 21 74.086 12.229 -7.332 1.00 3.32 N ATOM 0 H LYS A 21 72.973 5.528 -7.823 1.00 0.73 H new ATOM 0 HA LYS A 21 71.562 7.600 -6.427 1.00 0.83 H new ATOM 0 HB2 LYS A 21 73.936 7.407 -7.585 1.00 1.00 H new ATOM 0 HB3 LYS A 21 73.095 7.807 -9.069 1.00 1.00 H new ATOM 0 HG2 LYS A 21 72.088 9.824 -7.710 1.00 1.37 H new ATOM 0 HG3 LYS A 21 73.363 9.502 -6.553 1.00 1.37 H new ATOM 0 HD2 LYS A 21 74.707 9.420 -9.027 1.00 1.81 H new ATOM 0 HD3 LYS A 21 73.548 10.717 -9.245 1.00 1.81 H new ATOM 0 HE2 LYS A 21 75.269 10.555 -6.718 1.00 2.52 H new ATOM 0 HE3 LYS A 21 75.852 11.355 -8.165 1.00 2.52 H new ATOM 0 HZ1 LYS A 21 74.634 12.936 -6.802 1.00 3.32 H new ATOM 0 HZ2 LYS A 21 73.748 12.648 -8.222 1.00 3.32 H new ATOM 0 HZ3 LYS A 21 73.272 11.924 -6.761 1.00 3.32 H new ATOM 347 N ALA A 22 70.585 7.186 -9.545 1.00 0.78 N ATOM 348 CA ALA A 22 69.435 7.488 -10.441 1.00 0.87 C ATOM 349 C ALA A 22 68.163 6.853 -9.879 1.00 0.81 C ATOM 350 O ALA A 22 67.162 7.513 -9.683 1.00 0.83 O ATOM 351 CB ALA A 22 69.803 6.855 -11.784 1.00 0.97 C ATOM 0 H ALA A 22 71.335 6.639 -9.969 1.00 0.78 H new ATOM 0 HA ALA A 22 69.247 8.558 -10.536 1.00 0.87 H new ATOM 0 HB1 ALA A 22 69.003 7.034 -12.502 1.00 0.97 H new ATOM 0 HB2 ALA A 22 70.728 7.298 -12.154 1.00 0.97 H new ATOM 0 HB3 ALA A 22 69.941 5.782 -11.655 1.00 0.97 H new ATOM 357 N ALA A 23 68.196 5.575 -9.610 1.00 0.80 N ATOM 358 CA ALA A 23 66.990 4.898 -9.053 1.00 0.81 C ATOM 359 C ALA A 23 66.516 5.632 -7.797 1.00 0.74 C ATOM 360 O ALA A 23 65.340 5.868 -7.609 1.00 0.77 O ATOM 361 CB ALA A 23 67.454 3.484 -8.704 1.00 0.89 C ATOM 0 H ALA A 23 69.006 4.971 -9.752 1.00 0.80 H new ATOM 0 HA ALA A 23 66.156 4.889 -9.755 1.00 0.81 H new ATOM 0 HB1 ALA A 23 66.620 2.920 -8.287 1.00 0.89 H new ATOM 0 HB2 ALA A 23 67.814 2.986 -9.605 1.00 0.89 H new ATOM 0 HB3 ALA A 23 68.260 3.536 -7.972 1.00 0.89 H new ATOM 367 N PHE A 24 67.423 6.000 -6.936 1.00 0.71 N ATOM 368 CA PHE A 24 67.017 6.722 -5.699 1.00 0.72 C ATOM 369 C PHE A 24 66.063 7.863 -6.054 1.00 0.71 C ATOM 370 O PHE A 24 65.025 8.032 -5.446 1.00 0.73 O ATOM 371 CB PHE A 24 68.320 7.271 -5.118 1.00 0.82 C ATOM 372 CG PHE A 24 68.007 8.194 -3.966 1.00 1.04 C ATOM 373 CD1 PHE A 24 67.485 9.470 -4.210 1.00 1.51 C ATOM 374 CD2 PHE A 24 68.240 7.774 -2.650 1.00 1.81 C ATOM 375 CE1 PHE A 24 67.194 10.325 -3.141 1.00 1.88 C ATOM 376 CE2 PHE A 24 67.949 8.628 -1.580 1.00 2.09 C ATOM 377 CZ PHE A 24 67.427 9.904 -1.826 1.00 1.85 C ATOM 0 H PHE A 24 68.424 5.833 -7.035 1.00 0.71 H new ATOM 0 HA PHE A 24 66.497 6.078 -4.990 1.00 0.72 H new ATOM 0 HB2 PHE A 24 68.954 6.451 -4.779 1.00 0.82 H new ATOM 0 HB3 PHE A 24 68.876 7.807 -5.887 1.00 0.82 H new ATOM 0 HD1 PHE A 24 67.307 9.795 -5.224 1.00 1.51 H new ATOM 0 HD2 PHE A 24 68.644 6.791 -2.461 1.00 1.81 H new ATOM 0 HE1 PHE A 24 66.790 11.309 -3.330 1.00 1.88 H new ATOM 0 HE2 PHE A 24 68.127 8.303 -0.565 1.00 2.09 H new ATOM 0 HZ PHE A 24 67.204 10.564 -1.001 1.00 1.85 H new ATOM 387 N ASP A 25 66.411 8.650 -7.036 1.00 0.81 N ATOM 388 CA ASP A 25 65.527 9.783 -7.432 1.00 0.97 C ATOM 389 C ASP A 25 64.233 9.261 -8.069 1.00 1.04 C ATOM 390 O ASP A 25 63.328 10.017 -8.357 1.00 1.23 O ATOM 391 CB ASP A 25 66.340 10.580 -8.452 1.00 1.18 C ATOM 392 CG ASP A 25 67.407 11.403 -7.727 1.00 1.57 C ATOM 393 OD1 ASP A 25 67.350 11.467 -6.510 1.00 1.98 O ATOM 394 OD2 ASP A 25 68.263 11.954 -8.400 1.00 2.18 O ATOM 0 H ASP A 25 67.268 8.557 -7.581 1.00 0.81 H new ATOM 0 HA ASP A 25 65.232 10.390 -6.576 1.00 0.97 H new ATOM 0 HB2 ASP A 25 66.811 9.904 -9.166 1.00 1.18 H new ATOM 0 HB3 ASP A 25 65.683 11.238 -9.021 1.00 1.18 H new ATOM 399 N ILE A 26 64.137 7.978 -8.295 1.00 0.99 N ATOM 400 CA ILE A 26 62.900 7.427 -8.919 1.00 1.18 C ATOM 401 C ILE A 26 61.865 7.065 -7.849 1.00 1.09 C ATOM 402 O ILE A 26 60.684 7.293 -8.017 1.00 1.23 O ATOM 403 CB ILE A 26 63.358 6.180 -9.670 1.00 1.38 C ATOM 404 CG1 ILE A 26 64.348 6.598 -10.766 1.00 1.55 C ATOM 405 CG2 ILE A 26 62.140 5.495 -10.291 1.00 1.60 C ATOM 406 CD1 ILE A 26 64.418 5.525 -11.854 1.00 1.61 C ATOM 0 H ILE A 26 64.858 7.291 -8.076 1.00 0.99 H new ATOM 0 HA ILE A 26 62.420 8.150 -9.579 1.00 1.18 H new ATOM 0 HB ILE A 26 63.848 5.484 -8.989 1.00 1.38 H new ATOM 0 HG12 ILE A 26 64.039 7.548 -11.202 1.00 1.55 H new ATOM 0 HG13 ILE A 26 65.337 6.752 -10.333 1.00 1.55 H new ATOM 0 HG21 ILE A 26 62.460 4.603 -10.830 1.00 1.60 H new ATOM 0 HG22 ILE A 26 61.441 5.213 -9.504 1.00 1.60 H new ATOM 0 HG23 ILE A 26 61.650 6.180 -10.983 1.00 1.60 H new ATOM 0 HD11 ILE A 26 65.124 5.834 -12.625 1.00 1.61 H new ATOM 0 HD12 ILE A 26 64.749 4.583 -11.416 1.00 1.61 H new ATOM 0 HD13 ILE A 26 63.431 5.392 -12.298 1.00 1.61 H new ATOM 418 N PHE A 27 62.291 6.499 -6.752 1.00 0.94 N ATOM 419 CA PHE A 27 61.320 6.125 -5.685 1.00 0.95 C ATOM 420 C PHE A 27 60.832 7.378 -4.951 1.00 0.79 C ATOM 421 O PHE A 27 59.785 7.381 -4.335 1.00 0.87 O ATOM 422 CB PHE A 27 62.106 5.215 -4.740 1.00 1.05 C ATOM 423 CG PHE A 27 62.919 4.228 -5.549 1.00 1.28 C ATOM 424 CD1 PHE A 27 62.273 3.253 -6.318 1.00 1.67 C ATOM 425 CD2 PHE A 27 64.318 4.293 -5.530 1.00 1.97 C ATOM 426 CE1 PHE A 27 63.027 2.341 -7.068 1.00 1.91 C ATOM 427 CE2 PHE A 27 65.071 3.383 -6.281 1.00 2.24 C ATOM 428 CZ PHE A 27 64.425 2.406 -7.049 1.00 1.91 C ATOM 0 H PHE A 27 63.266 6.280 -6.549 1.00 0.94 H new ATOM 0 HA PHE A 27 60.435 5.630 -6.083 1.00 0.95 H new ATOM 0 HB2 PHE A 27 62.763 5.811 -4.107 1.00 1.05 H new ATOM 0 HB3 PHE A 27 61.423 4.683 -4.078 1.00 1.05 H new ATOM 0 HD1 PHE A 27 61.194 3.204 -6.333 1.00 1.67 H new ATOM 0 HD2 PHE A 27 64.816 5.045 -4.936 1.00 1.97 H new ATOM 0 HE1 PHE A 27 62.529 1.588 -7.661 1.00 1.91 H new ATOM 0 HE2 PHE A 27 66.150 3.434 -6.268 1.00 2.24 H new ATOM 0 HZ PHE A 27 65.006 1.702 -7.627 1.00 1.91 H new ATOM 438 N VAL A 28 61.586 8.443 -5.009 1.00 0.76 N ATOM 439 CA VAL A 28 61.173 9.693 -4.320 1.00 0.78 C ATOM 440 C VAL A 28 60.443 10.619 -5.297 1.00 0.97 C ATOM 441 O VAL A 28 60.336 11.810 -5.079 1.00 1.39 O ATOM 442 CB VAL A 28 62.486 10.324 -3.866 1.00 0.77 C ATOM 443 CG1 VAL A 28 63.312 9.289 -3.102 1.00 1.33 C ATOM 444 CG2 VAL A 28 63.271 10.799 -5.089 1.00 1.34 C ATOM 0 H VAL A 28 62.474 8.498 -5.507 1.00 0.76 H new ATOM 0 HA VAL A 28 60.490 9.510 -3.490 1.00 0.78 H new ATOM 0 HB VAL A 28 62.276 11.173 -3.215 1.00 0.77 H new ATOM 0 HG11 VAL A 28 64.250 9.740 -2.778 1.00 1.33 H new ATOM 0 HG12 VAL A 28 62.753 8.948 -2.231 1.00 1.33 H new ATOM 0 HG13 VAL A 28 63.523 8.440 -3.752 1.00 1.33 H new ATOM 0 HG21 VAL A 28 64.209 11.250 -4.766 1.00 1.34 H new ATOM 0 HG22 VAL A 28 63.481 9.950 -5.739 1.00 1.34 H new ATOM 0 HG23 VAL A 28 62.683 11.537 -5.635 1.00 1.34 H new ATOM 454 N LEU A 29 59.946 10.081 -6.376 1.00 1.11 N ATOM 455 CA LEU A 29 59.228 10.925 -7.375 1.00 1.39 C ATOM 456 C LEU A 29 58.121 11.738 -6.697 1.00 1.56 C ATOM 457 O LEU A 29 57.894 12.886 -7.023 1.00 1.98 O ATOM 458 CB LEU A 29 58.627 9.932 -8.368 1.00 1.45 C ATOM 459 CG LEU A 29 59.142 10.240 -9.774 1.00 1.71 C ATOM 460 CD1 LEU A 29 58.800 11.687 -10.137 1.00 2.28 C ATOM 461 CD2 LEU A 29 60.659 10.051 -9.811 1.00 2.41 C ATOM 0 H LEU A 29 60.006 9.090 -6.611 1.00 1.11 H new ATOM 0 HA LEU A 29 59.892 11.641 -7.858 1.00 1.39 H new ATOM 0 HB2 LEU A 29 58.894 8.913 -8.087 1.00 1.45 H new ATOM 0 HB3 LEU A 29 57.539 9.994 -8.346 1.00 1.45 H new ATOM 0 HG LEU A 29 58.673 9.565 -10.490 1.00 1.71 H new ATOM 0 HD11 LEU A 29 59.167 11.907 -11.139 1.00 2.28 H new ATOM 0 HD12 LEU A 29 57.719 11.824 -10.108 1.00 2.28 H new ATOM 0 HD13 LEU A 29 59.270 12.362 -9.422 1.00 2.28 H new ATOM 0 HD21 LEU A 29 61.029 10.270 -10.813 1.00 2.41 H new ATOM 0 HD22 LEU A 29 61.127 10.727 -9.096 1.00 2.41 H new ATOM 0 HD23 LEU A 29 60.904 9.021 -9.551 1.00 2.41 H new ATOM 473 N GLY A 30 57.424 11.151 -5.763 1.00 1.92 N ATOM 474 CA GLY A 30 56.328 11.892 -5.076 1.00 2.16 C ATOM 475 C GLY A 30 56.818 12.418 -3.726 1.00 1.95 C ATOM 476 O GLY A 30 56.194 13.262 -3.116 1.00 2.01 O ATOM 0 H GLY A 30 57.566 10.192 -5.446 1.00 1.92 H new ATOM 0 HA2 GLY A 30 55.993 12.721 -5.699 1.00 2.16 H new ATOM 0 HA3 GLY A 30 55.470 11.236 -4.930 1.00 2.16 H new ATOM 480 N ALA A 31 57.931 11.927 -3.251 1.00 1.94 N ATOM 481 CA ALA A 31 58.453 12.404 -1.938 1.00 1.87 C ATOM 482 C ALA A 31 58.373 13.930 -1.859 1.00 2.03 C ATOM 483 O ALA A 31 58.129 14.601 -2.843 1.00 2.28 O ATOM 484 CB ALA A 31 59.909 11.943 -1.897 1.00 1.50 C ATOM 0 H ALA A 31 58.500 11.218 -3.714 1.00 1.94 H new ATOM 0 HA ALA A 31 57.877 12.011 -1.100 1.00 1.87 H new ATOM 0 HB1 ALA A 31 60.364 12.257 -0.958 1.00 1.50 H new ATOM 0 HB2 ALA A 31 59.949 10.856 -1.974 1.00 1.50 H new ATOM 0 HB3 ALA A 31 60.454 12.386 -2.730 1.00 1.50 H new ATOM 490 N GLU A 32 58.578 14.485 -0.696 1.00 2.22 N ATOM 491 CA GLU A 32 58.513 15.967 -0.557 1.00 2.52 C ATOM 492 C GLU A 32 59.919 16.567 -0.646 1.00 2.19 C ATOM 493 O GLU A 32 60.089 17.737 -0.925 1.00 2.44 O ATOM 494 CB GLU A 32 57.906 16.212 0.826 1.00 3.02 C ATOM 495 CG GLU A 32 58.878 15.747 1.913 1.00 3.65 C ATOM 496 CD GLU A 32 58.378 14.436 2.523 1.00 4.03 C ATOM 497 OE1 GLU A 32 57.348 13.955 2.083 1.00 4.40 O ATOM 498 OE2 GLU A 32 59.035 13.937 3.423 1.00 4.34 O ATOM 0 H GLU A 32 58.787 13.977 0.163 1.00 2.22 H new ATOM 0 HA GLU A 32 57.921 16.431 -1.346 1.00 2.52 H new ATOM 0 HB2 GLU A 32 57.685 17.272 0.953 1.00 3.02 H new ATOM 0 HB3 GLU A 32 56.961 15.676 0.918 1.00 3.02 H new ATOM 0 HG2 GLU A 32 59.873 15.607 1.490 1.00 3.65 H new ATOM 0 HG3 GLU A 32 58.966 16.510 2.687 1.00 3.65 H new ATOM 505 N ASP A 33 60.928 15.774 -0.411 1.00 1.88 N ATOM 506 CA ASP A 33 62.322 16.298 -0.480 1.00 1.82 C ATOM 507 C ASP A 33 63.197 15.389 -1.350 1.00 1.49 C ATOM 508 O ASP A 33 64.319 15.722 -1.677 1.00 1.70 O ATOM 509 CB ASP A 33 62.818 16.292 0.966 1.00 2.02 C ATOM 510 CG ASP A 33 62.692 14.880 1.540 1.00 2.43 C ATOM 511 OD1 ASP A 33 62.497 13.961 0.762 1.00 2.79 O ATOM 512 OD2 ASP A 33 62.791 14.742 2.748 1.00 2.98 O ATOM 0 H ASP A 33 60.848 14.785 -0.174 1.00 1.88 H new ATOM 0 HA ASP A 33 62.364 17.292 -0.925 1.00 1.82 H new ATOM 0 HB2 ASP A 33 63.856 16.622 1.007 1.00 2.02 H new ATOM 0 HB3 ASP A 33 62.236 16.993 1.565 1.00 2.02 H new ATOM 517 N GLY A 34 62.697 14.243 -1.726 1.00 1.25 N ATOM 518 CA GLY A 34 63.505 13.320 -2.571 1.00 1.06 C ATOM 519 C GLY A 34 63.949 12.116 -1.738 1.00 0.97 C ATOM 520 O GLY A 34 65.044 11.613 -1.890 1.00 1.19 O ATOM 0 H GLY A 34 61.765 13.907 -1.484 1.00 1.25 H new ATOM 0 HA2 GLY A 34 62.918 12.986 -3.426 1.00 1.06 H new ATOM 0 HA3 GLY A 34 64.376 13.842 -2.967 1.00 1.06 H new ATOM 524 N CYS A 35 63.104 11.649 -0.859 1.00 0.83 N ATOM 525 CA CYS A 35 63.478 10.474 -0.017 1.00 0.79 C ATOM 526 C CYS A 35 62.617 9.264 -0.388 1.00 0.72 C ATOM 527 O CYS A 35 61.489 9.401 -0.819 1.00 0.75 O ATOM 528 CB CYS A 35 63.197 10.911 1.420 1.00 0.83 C ATOM 529 SG CYS A 35 64.380 12.192 1.904 1.00 1.87 S ATOM 0 H CYS A 35 62.173 12.028 -0.687 1.00 0.83 H new ATOM 0 HA CYS A 35 64.518 10.179 -0.157 1.00 0.79 H new ATOM 0 HB2 CYS A 35 62.179 11.291 1.503 1.00 0.83 H new ATOM 0 HB3 CYS A 35 63.274 10.057 2.093 1.00 0.83 H new ATOM 0 HG CYS A 35 65.307 11.667 2.649 1.00 1.87 H new ATOM 535 N ILE A 36 63.140 8.079 -0.224 1.00 0.68 N ATOM 536 CA ILE A 36 62.351 6.860 -0.567 1.00 0.69 C ATOM 537 C ILE A 36 61.656 6.322 0.688 1.00 0.78 C ATOM 538 O ILE A 36 62.175 5.471 1.383 1.00 0.91 O ATOM 539 CB ILE A 36 63.371 5.842 -1.099 1.00 0.66 C ATOM 540 CG1 ILE A 36 64.449 6.557 -1.924 1.00 0.65 C ATOM 541 CG2 ILE A 36 62.657 4.827 -1.992 1.00 0.65 C ATOM 542 CD1 ILE A 36 65.441 5.528 -2.469 1.00 0.76 C ATOM 0 H ILE A 36 64.079 7.902 0.132 1.00 0.68 H new ATOM 0 HA ILE A 36 61.575 7.067 -1.304 1.00 0.69 H new ATOM 0 HB ILE A 36 63.838 5.336 -0.254 1.00 0.66 H new ATOM 0 HG12 ILE A 36 63.989 7.105 -2.746 1.00 0.65 H new ATOM 0 HG13 ILE A 36 64.970 7.288 -1.306 1.00 0.65 H new ATOM 0 HG21 ILE A 36 63.379 4.104 -2.370 1.00 0.65 H new ATOM 0 HG22 ILE A 36 61.893 4.308 -1.414 1.00 0.65 H new ATOM 0 HG23 ILE A 36 62.189 5.345 -2.829 1.00 0.65 H new ATOM 0 HD11 ILE A 36 66.207 6.036 -3.055 1.00 0.76 H new ATOM 0 HD12 ILE A 36 65.910 5.000 -1.639 1.00 0.76 H new ATOM 0 HD13 ILE A 36 64.914 4.814 -3.102 1.00 0.76 H new ATOM 554 N SER A 37 60.487 6.822 0.989 1.00 0.79 N ATOM 555 CA SER A 37 59.758 6.351 2.205 1.00 0.91 C ATOM 556 C SER A 37 59.534 4.836 2.150 1.00 0.85 C ATOM 557 O SER A 37 59.865 4.183 1.180 1.00 0.92 O ATOM 558 CB SER A 37 58.422 7.091 2.172 1.00 1.09 C ATOM 559 OG SER A 37 57.416 6.223 1.666 1.00 1.94 O ATOM 0 H SER A 37 60.004 7.537 0.445 1.00 0.79 H new ATOM 0 HA SER A 37 60.317 6.549 3.119 1.00 0.91 H new ATOM 0 HB2 SER A 37 58.156 7.430 3.173 1.00 1.09 H new ATOM 0 HB3 SER A 37 58.501 7.979 1.545 1.00 1.09 H new ATOM 0 HG SER A 37 56.557 6.695 1.645 1.00 1.94 H new ATOM 565 N THR A 38 58.974 4.274 3.188 1.00 0.88 N ATOM 566 CA THR A 38 58.727 2.801 3.200 1.00 1.02 C ATOM 567 C THR A 38 57.463 2.471 2.404 1.00 1.13 C ATOM 568 O THR A 38 57.328 1.396 1.853 1.00 1.48 O ATOM 569 CB THR A 38 58.542 2.433 4.673 1.00 1.12 C ATOM 570 OG1 THR A 38 58.108 1.082 4.768 1.00 1.47 O ATOM 571 CG2 THR A 38 57.500 3.355 5.302 1.00 1.25 C ATOM 0 H THR A 38 58.677 4.770 4.028 1.00 0.88 H new ATOM 0 HA THR A 38 59.547 2.245 2.744 1.00 1.02 H new ATOM 0 HB THR A 38 59.488 2.548 5.202 1.00 1.12 H new ATOM 0 HG1 THR A 38 57.990 0.842 5.711 1.00 1.47 H new ATOM 0 HG21 THR A 38 57.368 3.093 6.352 1.00 1.25 H new ATOM 0 HG22 THR A 38 57.836 4.389 5.226 1.00 1.25 H new ATOM 0 HG23 THR A 38 56.551 3.242 4.778 1.00 1.25 H new ATOM 579 N LYS A 39 56.535 3.387 2.334 1.00 1.09 N ATOM 580 CA LYS A 39 55.285 3.121 1.568 1.00 1.33 C ATOM 581 C LYS A 39 55.620 2.886 0.094 1.00 1.20 C ATOM 582 O LYS A 39 54.969 2.119 -0.588 1.00 1.45 O ATOM 583 CB LYS A 39 54.442 4.385 1.738 1.00 1.57 C ATOM 584 CG LYS A 39 53.245 4.083 2.641 1.00 2.27 C ATOM 585 CD LYS A 39 51.997 4.770 2.084 1.00 2.86 C ATOM 586 CE LYS A 39 50.976 4.966 3.207 1.00 3.52 C ATOM 587 NZ LYS A 39 51.444 6.169 3.949 1.00 4.37 N ATOM 0 H LYS A 39 56.589 4.306 2.773 1.00 1.09 H new ATOM 0 HA LYS A 39 54.758 2.234 1.920 1.00 1.33 H new ATOM 0 HB2 LYS A 39 55.046 5.182 2.172 1.00 1.57 H new ATOM 0 HB3 LYS A 39 54.098 4.739 0.766 1.00 1.57 H new ATOM 0 HG2 LYS A 39 53.084 3.007 2.701 1.00 2.27 H new ATOM 0 HG3 LYS A 39 53.443 4.432 3.654 1.00 2.27 H new ATOM 0 HD2 LYS A 39 52.263 5.733 1.648 1.00 2.86 H new ATOM 0 HD3 LYS A 39 51.564 4.168 1.285 1.00 2.86 H new ATOM 0 HE2 LYS A 39 49.973 5.115 2.807 1.00 3.52 H new ATOM 0 HE3 LYS A 39 50.933 4.093 3.858 1.00 3.52 H new ATOM 0 HZ1 LYS A 39 50.628 6.654 4.374 1.00 4.37 H new ATOM 0 HZ2 LYS A 39 52.103 5.879 4.699 1.00 4.37 H new ATOM 0 HZ3 LYS A 39 51.928 6.815 3.293 1.00 4.37 H new ATOM 601 N GLU A 40 56.636 3.537 -0.399 1.00 0.96 N ATOM 602 CA GLU A 40 57.026 3.351 -1.826 1.00 0.95 C ATOM 603 C GLU A 40 58.319 2.536 -1.909 1.00 0.84 C ATOM 604 O GLU A 40 58.921 2.411 -2.957 1.00 0.95 O ATOM 605 CB GLU A 40 57.246 4.766 -2.363 1.00 1.08 C ATOM 606 CG GLU A 40 55.906 5.499 -2.439 1.00 1.33 C ATOM 607 CD GLU A 40 54.897 4.639 -3.202 1.00 1.85 C ATOM 608 OE1 GLU A 40 55.306 3.972 -4.139 1.00 2.70 O ATOM 609 OE2 GLU A 40 53.733 4.663 -2.839 1.00 1.99 O ATOM 0 H GLU A 40 57.215 4.192 0.126 1.00 0.96 H new ATOM 0 HA GLU A 40 56.271 2.813 -2.399 1.00 0.95 H new ATOM 0 HB2 GLU A 40 57.933 5.309 -1.714 1.00 1.08 H new ATOM 0 HB3 GLU A 40 57.706 4.724 -3.350 1.00 1.08 H new ATOM 0 HG2 GLU A 40 55.536 5.708 -1.435 1.00 1.33 H new ATOM 0 HG3 GLU A 40 56.033 6.460 -2.938 1.00 1.33 H new ATOM 616 N LEU A 41 58.749 1.982 -0.808 1.00 0.81 N ATOM 617 CA LEU A 41 60.002 1.174 -0.815 1.00 0.75 C ATOM 618 C LEU A 41 59.761 -0.170 -1.505 1.00 0.77 C ATOM 619 O LEU A 41 60.516 -0.582 -2.364 1.00 0.77 O ATOM 620 CB LEU A 41 60.346 0.968 0.662 1.00 0.82 C ATOM 621 CG LEU A 41 61.691 0.248 0.786 1.00 0.89 C ATOM 622 CD1 LEU A 41 61.521 -1.226 0.411 1.00 1.10 C ATOM 623 CD2 LEU A 41 62.709 0.898 -0.155 1.00 1.20 C ATOM 0 H LEU A 41 58.286 2.054 0.098 1.00 0.81 H new ATOM 0 HA LEU A 41 60.810 1.666 -1.357 1.00 0.75 H new ATOM 0 HB2 LEU A 41 60.390 1.930 1.172 1.00 0.82 H new ATOM 0 HB3 LEU A 41 59.565 0.384 1.149 1.00 0.82 H new ATOM 0 HG LEU A 41 62.046 0.323 1.814 1.00 0.89 H new ATOM 0 HD11 LEU A 41 62.480 -1.737 0.500 1.00 1.10 H new ATOM 0 HD12 LEU A 41 60.798 -1.691 1.082 1.00 1.10 H new ATOM 0 HD13 LEU A 41 61.164 -1.301 -0.616 1.00 1.10 H new ATOM 0 HD21 LEU A 41 63.666 0.385 -0.066 1.00 1.20 H new ATOM 0 HD22 LEU A 41 62.353 0.826 -1.183 1.00 1.20 H new ATOM 0 HD23 LEU A 41 62.834 1.947 0.113 1.00 1.20 H new ATOM 635 N GLY A 42 58.715 -0.859 -1.140 1.00 0.88 N ATOM 636 CA GLY A 42 58.429 -2.175 -1.778 1.00 1.02 C ATOM 637 C GLY A 42 58.605 -2.054 -3.292 1.00 0.99 C ATOM 638 O GLY A 42 59.299 -2.834 -3.911 1.00 1.11 O ATOM 0 H GLY A 42 58.046 -0.568 -0.427 1.00 0.88 H new ATOM 0 HA2 GLY A 42 59.101 -2.937 -1.382 1.00 1.02 H new ATOM 0 HA3 GLY A 42 57.413 -2.492 -1.543 1.00 1.02 H new ATOM 642 N LYS A 43 57.982 -1.078 -3.893 1.00 0.91 N ATOM 643 CA LYS A 43 58.112 -0.905 -5.368 1.00 1.00 C ATOM 644 C LYS A 43 59.587 -0.943 -5.775 1.00 0.84 C ATOM 645 O LYS A 43 59.933 -1.396 -6.848 1.00 0.89 O ATOM 646 CB LYS A 43 57.512 0.469 -5.660 1.00 1.12 C ATOM 647 CG LYS A 43 56.034 0.471 -5.270 1.00 1.32 C ATOM 648 CD LYS A 43 55.303 1.563 -6.053 1.00 1.85 C ATOM 649 CE LYS A 43 54.477 0.924 -7.171 1.00 2.24 C ATOM 650 NZ LYS A 43 54.036 2.064 -8.021 1.00 2.80 N ATOM 0 H LYS A 43 57.388 -0.392 -3.427 1.00 0.91 H new ATOM 0 HA LYS A 43 57.608 -1.696 -5.923 1.00 1.00 H new ATOM 0 HB2 LYS A 43 58.047 1.238 -5.103 1.00 1.12 H new ATOM 0 HB3 LYS A 43 57.621 0.708 -6.718 1.00 1.12 H new ATOM 0 HG2 LYS A 43 55.590 -0.502 -5.480 1.00 1.32 H new ATOM 0 HG3 LYS A 43 55.929 0.644 -4.199 1.00 1.32 H new ATOM 0 HD2 LYS A 43 54.654 2.131 -5.386 1.00 1.85 H new ATOM 0 HD3 LYS A 43 56.022 2.266 -6.474 1.00 1.85 H new ATOM 0 HE2 LYS A 43 55.071 0.211 -7.743 1.00 2.24 H new ATOM 0 HE3 LYS A 43 53.624 0.378 -6.769 1.00 2.24 H new ATOM 0 HZ1 LYS A 43 53.463 1.706 -8.812 1.00 2.80 H new ATOM 0 HZ2 LYS A 43 53.467 2.722 -7.451 1.00 2.80 H new ATOM 0 HZ3 LYS A 43 54.870 2.561 -8.395 1.00 2.80 H new ATOM 664 N VAL A 44 60.459 -0.471 -4.928 1.00 0.75 N ATOM 665 CA VAL A 44 61.908 -0.481 -5.270 1.00 0.68 C ATOM 666 C VAL A 44 62.462 -1.905 -5.180 1.00 0.68 C ATOM 667 O VAL A 44 63.104 -2.389 -6.089 1.00 0.76 O ATOM 668 CB VAL A 44 62.572 0.420 -4.227 1.00 0.72 C ATOM 669 CG1 VAL A 44 63.979 0.790 -4.698 1.00 1.10 C ATOM 670 CG2 VAL A 44 61.744 1.695 -4.048 1.00 1.70 C ATOM 0 H VAL A 44 60.231 -0.079 -4.014 1.00 0.75 H new ATOM 0 HA VAL A 44 62.094 -0.131 -6.285 1.00 0.68 H new ATOM 0 HB VAL A 44 62.632 -0.109 -3.276 1.00 0.72 H new ATOM 0 HG11 VAL A 44 64.454 1.432 -3.956 1.00 1.10 H new ATOM 0 HG12 VAL A 44 64.570 -0.117 -4.825 1.00 1.10 H new ATOM 0 HG13 VAL A 44 63.917 1.319 -5.649 1.00 1.10 H new ATOM 0 HG21 VAL A 44 62.218 2.336 -3.305 1.00 1.70 H new ATOM 0 HG22 VAL A 44 61.683 2.226 -4.998 1.00 1.70 H new ATOM 0 HG23 VAL A 44 60.740 1.433 -3.713 1.00 1.70 H new ATOM 680 N MET A 45 62.219 -2.579 -4.089 1.00 0.79 N ATOM 681 CA MET A 45 62.733 -3.972 -3.945 1.00 0.99 C ATOM 682 C MET A 45 62.150 -4.868 -5.042 1.00 1.03 C ATOM 683 O MET A 45 62.753 -5.842 -5.446 1.00 1.16 O ATOM 684 CB MET A 45 62.254 -4.431 -2.567 1.00 1.26 C ATOM 685 CG MET A 45 63.117 -3.780 -1.482 1.00 1.54 C ATOM 686 SD MET A 45 64.401 -4.944 -0.956 1.00 2.11 S ATOM 687 CE MET A 45 65.825 -3.967 -1.497 1.00 1.74 C ATOM 0 H MET A 45 61.688 -2.227 -3.292 1.00 0.79 H new ATOM 0 HA MET A 45 63.818 -4.023 -4.037 1.00 0.99 H new ATOM 0 HB2 MET A 45 61.208 -4.160 -2.425 1.00 1.26 H new ATOM 0 HB3 MET A 45 62.315 -5.517 -2.492 1.00 1.26 H new ATOM 0 HG2 MET A 45 63.573 -2.867 -1.864 1.00 1.54 H new ATOM 0 HG3 MET A 45 62.498 -3.496 -0.631 1.00 1.54 H new ATOM 0 HE1 MET A 45 66.744 -4.505 -1.267 1.00 1.74 H new ATOM 0 HE2 MET A 45 65.763 -3.798 -2.572 1.00 1.74 H new ATOM 0 HE3 MET A 45 65.826 -3.008 -0.979 1.00 1.74 H new ATOM 697 N ARG A 46 60.980 -4.547 -5.525 1.00 1.05 N ATOM 698 CA ARG A 46 60.362 -5.383 -6.594 1.00 1.22 C ATOM 699 C ARG A 46 61.135 -5.221 -7.905 1.00 1.26 C ATOM 700 O ARG A 46 61.494 -6.187 -8.548 1.00 1.51 O ATOM 701 CB ARG A 46 58.936 -4.849 -6.742 1.00 1.28 C ATOM 702 CG ARG A 46 57.940 -6.001 -6.605 1.00 1.46 C ATOM 703 CD ARG A 46 56.514 -5.448 -6.646 1.00 1.98 C ATOM 704 NE ARG A 46 55.639 -6.647 -6.762 1.00 2.34 N ATOM 705 CZ ARG A 46 54.516 -6.701 -6.098 1.00 2.82 C ATOM 706 NH1 ARG A 46 54.522 -7.001 -4.828 1.00 3.34 N ATOM 707 NH2 ARG A 46 53.387 -6.457 -6.707 1.00 3.26 N ATOM 0 H ARG A 46 60.427 -3.744 -5.226 1.00 1.05 H new ATOM 0 HA ARG A 46 60.375 -6.445 -6.347 1.00 1.22 H new ATOM 0 HB2 ARG A 46 58.739 -4.093 -5.982 1.00 1.28 H new ATOM 0 HB3 ARG A 46 58.817 -4.365 -7.711 1.00 1.28 H new ATOM 0 HG2 ARG A 46 58.086 -6.720 -7.411 1.00 1.46 H new ATOM 0 HG3 ARG A 46 58.109 -6.533 -5.669 1.00 1.46 H new ATOM 0 HD2 ARG A 46 56.286 -4.878 -5.745 1.00 1.98 H new ATOM 0 HD3 ARG A 46 56.376 -4.775 -7.492 1.00 1.98 H new ATOM 0 HE ARG A 46 55.917 -7.426 -7.360 1.00 2.34 H new ATOM 0 HH11 ARG A 46 55.404 -7.193 -4.354 1.00 3.34 H new ATOM 0 HH12 ARG A 46 53.644 -7.043 -4.310 1.00 3.34 H new ATOM 0 HH21 ARG A 46 53.383 -6.225 -7.700 1.00 3.26 H new ATOM 0 HH22 ARG A 46 52.509 -6.499 -6.190 1.00 3.26 H new ATOM 721 N MET A 47 61.395 -4.007 -8.305 1.00 1.11 N ATOM 722 CA MET A 47 62.144 -3.785 -9.575 1.00 1.26 C ATOM 723 C MET A 47 63.646 -3.980 -9.345 1.00 1.19 C ATOM 724 O MET A 47 64.372 -4.377 -10.234 1.00 1.31 O ATOM 725 CB MET A 47 61.842 -2.339 -9.968 1.00 1.28 C ATOM 726 CG MET A 47 62.589 -1.386 -9.034 1.00 1.46 C ATOM 727 SD MET A 47 64.248 -1.076 -9.687 1.00 1.99 S ATOM 728 CE MET A 47 63.890 0.518 -10.466 1.00 2.19 C ATOM 0 H MET A 47 61.122 -3.159 -7.808 1.00 1.11 H new ATOM 0 HA MET A 47 61.850 -4.487 -10.355 1.00 1.26 H new ATOM 0 HB2 MET A 47 62.143 -2.162 -11.001 1.00 1.28 H new ATOM 0 HB3 MET A 47 60.769 -2.153 -9.912 1.00 1.28 H new ATOM 0 HG2 MET A 47 62.042 -0.448 -8.941 1.00 1.46 H new ATOM 0 HG3 MET A 47 62.655 -1.817 -8.035 1.00 1.46 H new ATOM 0 HE1 MET A 47 64.741 0.826 -11.073 1.00 2.19 H new ATOM 0 HE2 MET A 47 63.008 0.423 -11.099 1.00 2.19 H new ATOM 0 HE3 MET A 47 63.705 1.266 -9.695 1.00 2.19 H new ATOM 738 N LEU A 48 64.119 -3.701 -8.160 1.00 1.09 N ATOM 739 CA LEU A 48 65.576 -3.872 -7.882 1.00 1.18 C ATOM 740 C LEU A 48 65.980 -5.340 -8.040 1.00 1.51 C ATOM 741 O LEU A 48 67.096 -5.650 -8.405 1.00 1.89 O ATOM 742 CB LEU A 48 65.767 -3.419 -6.433 1.00 1.18 C ATOM 743 CG LEU A 48 66.182 -1.947 -6.410 1.00 1.35 C ATOM 744 CD1 LEU A 48 66.021 -1.392 -4.994 1.00 2.05 C ATOM 745 CD2 LEU A 48 67.647 -1.826 -6.841 1.00 1.70 C ATOM 0 H LEU A 48 63.563 -3.363 -7.375 1.00 1.09 H new ATOM 0 HA LEU A 48 66.192 -3.296 -8.572 1.00 1.18 H new ATOM 0 HB2 LEU A 48 64.842 -3.556 -5.873 1.00 1.18 H new ATOM 0 HB3 LEU A 48 66.527 -4.030 -5.947 1.00 1.18 H new ATOM 0 HG LEU A 48 65.551 -1.381 -7.095 1.00 1.35 H new ATOM 0 HD11 LEU A 48 66.317 -0.343 -4.979 1.00 2.05 H new ATOM 0 HD12 LEU A 48 64.979 -1.480 -4.685 1.00 2.05 H new ATOM 0 HD13 LEU A 48 66.652 -1.957 -4.308 1.00 2.05 H new ATOM 0 HD21 LEU A 48 67.945 -0.778 -6.826 1.00 1.70 H new ATOM 0 HD22 LEU A 48 68.276 -2.393 -6.155 1.00 1.70 H new ATOM 0 HD23 LEU A 48 67.763 -2.221 -7.850 1.00 1.70 H new ATOM 757 N GLY A 49 65.082 -6.248 -7.771 1.00 1.56 N ATOM 758 CA GLY A 49 65.422 -7.693 -7.912 1.00 1.97 C ATOM 759 C GLY A 49 65.108 -8.432 -6.608 1.00 1.69 C ATOM 760 O GLY A 49 65.472 -9.578 -6.434 1.00 1.87 O ATOM 0 H GLY A 49 64.130 -6.053 -7.461 1.00 1.56 H new ATOM 0 HA2 GLY A 49 64.855 -8.130 -8.734 1.00 1.97 H new ATOM 0 HA3 GLY A 49 66.478 -7.805 -8.158 1.00 1.97 H new ATOM 764 N GLN A 50 64.435 -7.792 -5.693 1.00 1.38 N ATOM 765 CA GLN A 50 64.099 -8.468 -4.407 1.00 1.26 C ATOM 766 C GLN A 50 62.590 -8.706 -4.317 1.00 1.19 C ATOM 767 O GLN A 50 61.836 -8.291 -5.174 1.00 1.25 O ATOM 768 CB GLN A 50 64.560 -7.500 -3.316 1.00 1.39 C ATOM 769 CG GLN A 50 66.046 -7.189 -3.505 1.00 1.69 C ATOM 770 CD GLN A 50 66.886 -8.283 -2.843 1.00 2.12 C ATOM 771 OE1 GLN A 50 66.354 -9.217 -2.278 1.00 2.58 O ATOM 772 NE2 GLN A 50 68.189 -8.207 -2.892 1.00 2.76 N ATOM 0 H GLN A 50 64.103 -6.831 -5.779 1.00 1.38 H new ATOM 0 HA GLN A 50 64.580 -9.442 -4.312 1.00 1.26 H new ATOM 0 HB2 GLN A 50 63.976 -6.580 -3.361 1.00 1.39 H new ATOM 0 HB3 GLN A 50 64.391 -7.937 -2.332 1.00 1.39 H new ATOM 0 HG2 GLN A 50 66.283 -7.127 -4.567 1.00 1.69 H new ATOM 0 HG3 GLN A 50 66.284 -6.219 -3.068 1.00 1.69 H new ATOM 0 HE21 GLN A 50 68.637 -7.423 -3.366 1.00 2.76 H new ATOM 0 HE22 GLN A 50 68.759 -8.932 -2.456 1.00 2.76 H new ATOM 781 N ASN A 51 62.143 -9.374 -3.289 1.00 1.22 N ATOM 782 CA ASN A 51 60.680 -9.637 -3.153 1.00 1.29 C ATOM 783 C ASN A 51 60.269 -9.616 -1.678 1.00 1.25 C ATOM 784 O ASN A 51 59.818 -10.610 -1.144 1.00 1.41 O ATOM 785 CB ASN A 51 60.479 -11.032 -3.748 1.00 1.54 C ATOM 786 CG ASN A 51 59.168 -11.068 -4.536 1.00 1.88 C ATOM 787 OD1 ASN A 51 58.100 -11.105 -3.958 1.00 2.25 O ATOM 788 ND2 ASN A 51 59.202 -11.060 -5.841 1.00 2.57 N ATOM 0 H ASN A 51 62.724 -9.748 -2.539 1.00 1.22 H new ATOM 0 HA ASN A 51 60.075 -8.884 -3.657 1.00 1.29 H new ATOM 0 HB2 ASN A 51 61.315 -11.284 -4.401 1.00 1.54 H new ATOM 0 HB3 ASN A 51 60.459 -11.778 -2.954 1.00 1.54 H new ATOM 0 HD21 ASN A 51 58.333 -11.085 -6.374 1.00 2.57 H new ATOM 0 HD22 ASN A 51 60.098 -11.029 -6.328 1.00 2.57 H new ATOM 795 N PRO A 52 60.440 -8.474 -1.069 1.00 1.15 N ATOM 796 CA PRO A 52 60.082 -8.310 0.362 1.00 1.20 C ATOM 797 C PRO A 52 58.562 -8.239 0.531 1.00 1.33 C ATOM 798 O PRO A 52 57.830 -8.040 -0.418 1.00 1.45 O ATOM 799 CB PRO A 52 60.731 -6.982 0.742 1.00 1.19 C ATOM 800 CG PRO A 52 60.851 -6.225 -0.543 1.00 1.20 C ATOM 801 CD PRO A 52 60.976 -7.240 -1.651 1.00 1.14 C ATOM 0 HA PRO A 52 60.418 -9.139 0.984 1.00 1.20 H new ATOM 0 HB2 PRO A 52 60.122 -6.438 1.464 1.00 1.19 H new ATOM 0 HB3 PRO A 52 61.708 -7.137 1.201 1.00 1.19 H new ATOM 0 HG2 PRO A 52 59.978 -5.592 -0.699 1.00 1.20 H new ATOM 0 HG3 PRO A 52 61.721 -5.569 -0.523 1.00 1.20 H new ATOM 0 HD2 PRO A 52 60.412 -6.938 -2.534 1.00 1.14 H new ATOM 0 HD3 PRO A 52 62.013 -7.364 -1.963 1.00 1.14 H new ATOM 809 N THR A 53 58.080 -8.401 1.735 1.00 1.39 N ATOM 810 CA THR A 53 56.607 -8.339 1.963 1.00 1.58 C ATOM 811 C THR A 53 56.209 -6.953 2.479 1.00 1.47 C ATOM 812 O THR A 53 57.055 -6.134 2.773 1.00 1.27 O ATOM 813 CB THR A 53 56.324 -9.406 3.023 1.00 1.77 C ATOM 814 OG1 THR A 53 57.521 -9.703 3.727 1.00 1.69 O ATOM 815 CG2 THR A 53 55.798 -10.674 2.346 1.00 1.97 C ATOM 0 H THR A 53 58.642 -8.573 2.569 1.00 1.39 H new ATOM 0 HA THR A 53 56.041 -8.512 1.048 1.00 1.58 H new ATOM 0 HB THR A 53 55.575 -9.034 3.722 1.00 1.77 H new ATOM 0 HG1 THR A 53 57.340 -10.385 4.407 1.00 1.69 H new ATOM 0 HG21 THR A 53 55.597 -11.433 3.102 1.00 1.97 H new ATOM 0 HG22 THR A 53 54.878 -10.444 1.808 1.00 1.97 H new ATOM 0 HG23 THR A 53 56.544 -11.049 1.645 1.00 1.97 H new ATOM 823 N PRO A 54 54.925 -6.742 2.571 1.00 1.64 N ATOM 824 CA PRO A 54 54.399 -5.443 3.056 1.00 1.63 C ATOM 825 C PRO A 54 54.608 -5.314 4.567 1.00 1.55 C ATOM 826 O PRO A 54 54.928 -4.257 5.073 1.00 1.47 O ATOM 827 CB PRO A 54 52.913 -5.509 2.717 1.00 1.92 C ATOM 828 CG PRO A 54 52.594 -6.969 2.659 1.00 2.08 C ATOM 829 CD PRO A 54 53.852 -7.682 2.233 1.00 1.93 C ATOM 0 HA PRO A 54 54.896 -4.584 2.605 1.00 1.63 H new ATOM 0 HB2 PRO A 54 52.313 -5.004 3.474 1.00 1.92 H new ATOM 0 HB3 PRO A 54 52.703 -5.021 1.765 1.00 1.92 H new ATOM 0 HG2 PRO A 54 52.258 -7.329 3.632 1.00 2.08 H new ATOM 0 HG3 PRO A 54 51.786 -7.159 1.953 1.00 2.08 H new ATOM 0 HD2 PRO A 54 53.971 -8.629 2.759 1.00 1.93 H new ATOM 0 HD3 PRO A 54 53.841 -7.908 1.167 1.00 1.93 H new ATOM 837 N GLU A 55 54.429 -6.386 5.291 1.00 1.61 N ATOM 838 CA GLU A 55 54.615 -6.327 6.770 1.00 1.58 C ATOM 839 C GLU A 55 56.104 -6.231 7.112 1.00 1.42 C ATOM 840 O GLU A 55 56.484 -5.663 8.118 1.00 1.36 O ATOM 841 CB GLU A 55 54.028 -7.637 7.294 1.00 1.74 C ATOM 842 CG GLU A 55 52.651 -7.373 7.904 1.00 2.16 C ATOM 843 CD GLU A 55 51.593 -8.180 7.148 1.00 2.56 C ATOM 844 OE1 GLU A 55 51.243 -7.779 6.051 1.00 2.83 O ATOM 845 OE2 GLU A 55 51.152 -9.185 7.681 1.00 3.10 O ATOM 0 H GLU A 55 54.162 -7.299 4.923 1.00 1.61 H new ATOM 0 HA GLU A 55 54.131 -5.457 7.213 1.00 1.58 H new ATOM 0 HB2 GLU A 55 53.945 -8.360 6.483 1.00 1.74 H new ATOM 0 HB3 GLU A 55 54.691 -8.071 8.042 1.00 1.74 H new ATOM 0 HG2 GLU A 55 52.650 -7.650 8.958 1.00 2.16 H new ATOM 0 HG3 GLU A 55 52.417 -6.310 7.853 1.00 2.16 H new ATOM 852 N GLU A 56 56.952 -6.782 6.286 1.00 1.38 N ATOM 853 CA GLU A 56 58.414 -6.720 6.569 1.00 1.26 C ATOM 854 C GLU A 56 58.983 -5.373 6.115 1.00 1.14 C ATOM 855 O GLU A 56 59.943 -4.876 6.669 1.00 1.07 O ATOM 856 CB GLU A 56 59.026 -7.861 5.755 1.00 1.32 C ATOM 857 CG GLU A 56 58.949 -9.161 6.557 1.00 2.10 C ATOM 858 CD GLU A 56 60.136 -9.239 7.519 1.00 2.79 C ATOM 859 OE1 GLU A 56 60.181 -8.439 8.438 1.00 3.18 O ATOM 860 OE2 GLU A 56 60.980 -10.098 7.320 1.00 3.40 O ATOM 0 H GLU A 56 56.696 -7.272 5.429 1.00 1.38 H new ATOM 0 HA GLU A 56 58.632 -6.816 7.633 1.00 1.26 H new ATOM 0 HB2 GLU A 56 58.495 -7.973 4.810 1.00 1.32 H new ATOM 0 HB3 GLU A 56 60.064 -7.632 5.512 1.00 1.32 H new ATOM 0 HG2 GLU A 56 58.013 -9.202 7.114 1.00 2.10 H new ATOM 0 HG3 GLU A 56 58.957 -10.018 5.883 1.00 2.10 H new ATOM 867 N LEU A 57 58.398 -4.782 5.110 1.00 1.17 N ATOM 868 CA LEU A 57 58.903 -3.468 4.617 1.00 1.13 C ATOM 869 C LEU A 57 59.255 -2.556 5.797 1.00 1.06 C ATOM 870 O LEU A 57 60.392 -2.169 5.977 1.00 1.02 O ATOM 871 CB LEU A 57 57.746 -2.876 3.812 1.00 1.24 C ATOM 872 CG LEU A 57 58.236 -2.504 2.411 1.00 1.41 C ATOM 873 CD1 LEU A 57 58.667 -3.770 1.667 1.00 1.93 C ATOM 874 CD2 LEU A 57 57.102 -1.823 1.641 1.00 1.87 C ATOM 0 H LEU A 57 57.591 -5.152 4.608 1.00 1.17 H new ATOM 0 HA LEU A 57 59.807 -3.574 4.017 1.00 1.13 H new ATOM 0 HB2 LEU A 57 56.930 -3.596 3.744 1.00 1.24 H new ATOM 0 HB3 LEU A 57 57.352 -1.994 4.317 1.00 1.24 H new ATOM 0 HG LEU A 57 59.084 -1.824 2.491 1.00 1.41 H new ATOM 0 HD11 LEU A 57 59.016 -3.505 0.669 1.00 1.93 H new ATOM 0 HD12 LEU A 57 59.473 -4.258 2.215 1.00 1.93 H new ATOM 0 HD13 LEU A 57 57.820 -4.451 1.586 1.00 1.93 H new ATOM 0 HD21 LEU A 57 57.449 -1.557 0.642 1.00 1.87 H new ATOM 0 HD22 LEU A 57 56.255 -2.505 1.561 1.00 1.87 H new ATOM 0 HD23 LEU A 57 56.793 -0.921 2.170 1.00 1.87 H new ATOM 886 N GLN A 58 58.286 -2.206 6.598 1.00 1.09 N ATOM 887 CA GLN A 58 58.561 -1.315 7.763 1.00 1.08 C ATOM 888 C GLN A 58 59.541 -1.986 8.730 1.00 1.04 C ATOM 889 O GLN A 58 60.628 -1.499 8.964 1.00 1.05 O ATOM 890 CB GLN A 58 57.201 -1.113 8.433 1.00 1.15 C ATOM 891 CG GLN A 58 57.173 0.246 9.135 1.00 1.39 C ATOM 892 CD GLN A 58 58.355 0.349 10.099 1.00 1.62 C ATOM 893 OE1 GLN A 58 58.320 -0.201 11.182 1.00 2.20 O ATOM 894 NE2 GLN A 58 59.407 1.036 9.749 1.00 1.88 N ATOM 0 H GLN A 58 57.314 -2.499 6.497 1.00 1.09 H new ATOM 0 HA GLN A 58 59.014 -0.371 7.461 1.00 1.08 H new ATOM 0 HB2 GLN A 58 56.406 -1.166 7.689 1.00 1.15 H new ATOM 0 HB3 GLN A 58 57.017 -1.910 9.153 1.00 1.15 H new ATOM 0 HG2 GLN A 58 57.220 1.048 8.399 1.00 1.39 H new ATOM 0 HG3 GLN A 58 56.236 0.367 9.678 1.00 1.39 H new ATOM 0 HE21 GLN A 58 59.436 1.497 8.840 1.00 1.88 H new ATOM 0 HE22 GLN A 58 60.201 1.112 10.385 1.00 1.88 H new ATOM 903 N GLU A 59 59.161 -3.098 9.298 1.00 1.07 N ATOM 904 CA GLU A 59 60.068 -3.797 10.255 1.00 1.09 C ATOM 905 C GLU A 59 61.489 -3.878 9.687 1.00 1.07 C ATOM 906 O GLU A 59 62.457 -3.934 10.418 1.00 1.08 O ATOM 907 CB GLU A 59 59.476 -5.196 10.410 1.00 1.17 C ATOM 908 CG GLU A 59 59.293 -5.512 11.896 1.00 1.28 C ATOM 909 CD GLU A 59 57.808 -5.432 12.256 1.00 1.84 C ATOM 910 OE1 GLU A 59 57.263 -4.342 12.195 1.00 2.48 O ATOM 911 OE2 GLU A 59 57.242 -6.461 12.584 1.00 2.18 O ATOM 0 H GLU A 59 58.262 -3.553 9.141 1.00 1.07 H new ATOM 0 HA GLU A 59 60.139 -3.273 11.208 1.00 1.09 H new ATOM 0 HB2 GLU A 59 58.518 -5.256 9.894 1.00 1.17 H new ATOM 0 HB3 GLU A 59 60.133 -5.933 9.949 1.00 1.17 H new ATOM 0 HG2 GLU A 59 59.679 -6.507 12.117 1.00 1.28 H new ATOM 0 HG3 GLU A 59 59.863 -4.807 12.501 1.00 1.28 H new ATOM 918 N MET A 60 61.621 -3.891 8.388 1.00 1.08 N ATOM 919 CA MET A 60 62.980 -3.976 7.777 1.00 1.09 C ATOM 920 C MET A 60 63.725 -2.647 7.936 1.00 1.10 C ATOM 921 O MET A 60 64.624 -2.520 8.744 1.00 1.47 O ATOM 922 CB MET A 60 62.732 -4.275 6.299 1.00 1.09 C ATOM 923 CG MET A 60 62.886 -5.775 6.050 1.00 1.42 C ATOM 924 SD MET A 60 63.222 -6.064 4.296 1.00 1.89 S ATOM 925 CE MET A 60 63.691 -7.805 4.441 1.00 1.71 C ATOM 0 H MET A 60 60.848 -3.847 7.724 1.00 1.08 H new ATOM 0 HA MET A 60 63.595 -4.740 8.253 1.00 1.09 H new ATOM 0 HB2 MET A 60 61.732 -3.949 6.014 1.00 1.09 H new ATOM 0 HB3 MET A 60 63.437 -3.719 5.681 1.00 1.09 H new ATOM 0 HG2 MET A 60 63.699 -6.174 6.657 1.00 1.42 H new ATOM 0 HG3 MET A 60 61.978 -6.299 6.348 1.00 1.42 H new ATOM 0 HE1 MET A 60 63.944 -8.197 3.456 1.00 1.71 H new ATOM 0 HE2 MET A 60 64.554 -7.896 5.101 1.00 1.71 H new ATOM 0 HE3 MET A 60 62.858 -8.373 4.854 1.00 1.71 H new ATOM 935 N ILE A 61 63.360 -1.658 7.166 1.00 0.91 N ATOM 936 CA ILE A 61 64.048 -0.336 7.261 1.00 0.95 C ATOM 937 C ILE A 61 64.316 0.032 8.725 1.00 0.94 C ATOM 938 O ILE A 61 65.233 0.770 9.029 1.00 1.06 O ATOM 939 CB ILE A 61 63.077 0.660 6.628 1.00 1.03 C ATOM 940 CG1 ILE A 61 62.947 0.361 5.132 1.00 1.35 C ATOM 941 CG2 ILE A 61 63.606 2.082 6.819 1.00 1.55 C ATOM 942 CD1 ILE A 61 61.701 1.054 4.576 1.00 1.56 C ATOM 0 H ILE A 61 62.613 -1.708 6.473 1.00 0.91 H new ATOM 0 HA ILE A 61 65.016 -0.343 6.760 1.00 0.95 H new ATOM 0 HB ILE A 61 62.101 0.570 7.105 1.00 1.03 H new ATOM 0 HG12 ILE A 61 63.835 0.708 4.603 1.00 1.35 H new ATOM 0 HG13 ILE A 61 62.880 -0.715 4.970 1.00 1.35 H new ATOM 0 HG21 ILE A 61 62.913 2.792 6.367 1.00 1.55 H new ATOM 0 HG22 ILE A 61 63.701 2.295 7.884 1.00 1.55 H new ATOM 0 HG23 ILE A 61 64.582 2.174 6.342 1.00 1.55 H new ATOM 0 HD11 ILE A 61 61.610 0.840 3.511 1.00 1.56 H new ATOM 0 HD12 ILE A 61 60.817 0.686 5.097 1.00 1.56 H new ATOM 0 HD13 ILE A 61 61.787 2.131 4.724 1.00 1.56 H new ATOM 954 N ASP A 62 63.526 -0.471 9.634 1.00 1.09 N ATOM 955 CA ASP A 62 63.742 -0.142 11.073 1.00 1.09 C ATOM 956 C ASP A 62 65.074 -0.725 11.560 1.00 1.11 C ATOM 957 O ASP A 62 65.509 -0.460 12.663 1.00 1.24 O ATOM 958 CB ASP A 62 62.570 -0.793 11.808 1.00 1.22 C ATOM 959 CG ASP A 62 62.246 0.014 13.067 1.00 1.40 C ATOM 960 OD1 ASP A 62 62.427 1.221 13.036 1.00 1.91 O ATOM 961 OD2 ASP A 62 61.823 -0.587 14.041 1.00 1.87 O ATOM 0 H ASP A 62 62.742 -1.095 9.444 1.00 1.09 H new ATOM 0 HA ASP A 62 63.787 0.933 11.247 1.00 1.09 H new ATOM 0 HB2 ASP A 62 61.697 -0.837 11.156 1.00 1.22 H new ATOM 0 HB3 ASP A 62 62.820 -1.820 12.075 1.00 1.22 H new ATOM 966 N GLU A 63 65.725 -1.515 10.749 1.00 1.18 N ATOM 967 CA GLU A 63 67.026 -2.110 11.174 1.00 1.31 C ATOM 968 C GLU A 63 68.185 -1.167 10.831 1.00 1.18 C ATOM 969 O GLU A 63 69.199 -1.148 11.501 1.00 1.41 O ATOM 970 CB GLU A 63 67.145 -3.415 10.385 1.00 1.50 C ATOM 971 CG GLU A 63 67.487 -3.104 8.925 1.00 1.93 C ATOM 972 CD GLU A 63 67.193 -4.331 8.059 1.00 1.91 C ATOM 973 OE1 GLU A 63 66.675 -5.298 8.592 1.00 2.24 O ATOM 974 OE2 GLU A 63 67.492 -4.282 6.877 1.00 2.33 O ATOM 0 H GLU A 63 65.414 -1.774 9.813 1.00 1.18 H new ATOM 0 HA GLU A 63 67.066 -2.279 12.250 1.00 1.31 H new ATOM 0 HB2 GLU A 63 67.917 -4.047 10.823 1.00 1.50 H new ATOM 0 HB3 GLU A 63 66.209 -3.971 10.439 1.00 1.50 H new ATOM 0 HG2 GLU A 63 66.903 -2.252 8.577 1.00 1.93 H new ATOM 0 HG3 GLU A 63 68.538 -2.827 8.838 1.00 1.93 H new ATOM 981 N VAL A 64 68.047 -0.386 9.793 1.00 0.93 N ATOM 982 CA VAL A 64 69.147 0.549 9.415 1.00 0.92 C ATOM 983 C VAL A 64 68.750 1.995 9.725 1.00 0.95 C ATOM 984 O VAL A 64 69.586 2.869 9.826 1.00 1.37 O ATOM 985 CB VAL A 64 69.336 0.352 7.912 1.00 0.91 C ATOM 986 CG1 VAL A 64 68.050 0.737 7.177 1.00 1.66 C ATOM 987 CG2 VAL A 64 70.485 1.237 7.423 1.00 1.51 C ATOM 0 H VAL A 64 67.223 -0.355 9.192 1.00 0.93 H new ATOM 0 HA VAL A 64 70.064 0.351 9.970 1.00 0.92 H new ATOM 0 HB VAL A 64 69.569 -0.694 7.711 1.00 0.91 H new ATOM 0 HG11 VAL A 64 68.187 0.596 6.105 1.00 1.66 H new ATOM 0 HG12 VAL A 64 67.230 0.108 7.524 1.00 1.66 H new ATOM 0 HG13 VAL A 64 67.815 1.782 7.378 1.00 1.66 H new ATOM 0 HG21 VAL A 64 70.621 1.097 6.351 1.00 1.51 H new ATOM 0 HG22 VAL A 64 70.251 2.282 7.626 1.00 1.51 H new ATOM 0 HG23 VAL A 64 71.402 0.963 7.944 1.00 1.51 H new ATOM 997 N ASP A 65 67.480 2.254 9.877 1.00 0.96 N ATOM 998 CA ASP A 65 67.036 3.645 10.181 1.00 1.02 C ATOM 999 C ASP A 65 67.781 4.180 11.406 1.00 1.06 C ATOM 1000 O ASP A 65 67.319 4.069 12.525 1.00 1.22 O ATOM 1001 CB ASP A 65 65.540 3.530 10.471 1.00 1.24 C ATOM 1002 CG ASP A 65 64.812 4.742 9.888 1.00 1.68 C ATOM 1003 OD1 ASP A 65 65.406 5.429 9.073 1.00 2.50 O ATOM 1004 OD2 ASP A 65 63.673 4.962 10.265 1.00 1.96 O ATOM 0 H ASP A 65 66.732 1.565 9.804 1.00 0.96 H new ATOM 0 HA ASP A 65 67.239 4.332 9.360 1.00 1.02 H new ATOM 0 HB2 ASP A 65 65.144 2.612 10.037 1.00 1.24 H new ATOM 0 HB3 ASP A 65 65.371 3.473 11.546 1.00 1.24 H new ATOM 1009 N GLU A 66 68.932 4.762 11.205 1.00 1.15 N ATOM 1010 CA GLU A 66 69.705 5.304 12.359 1.00 1.37 C ATOM 1011 C GLU A 66 69.026 6.562 12.907 1.00 1.34 C ATOM 1012 O GLU A 66 68.893 6.735 14.103 1.00 1.62 O ATOM 1013 CB GLU A 66 71.083 5.644 11.787 1.00 1.74 C ATOM 1014 CG GLU A 66 71.948 4.384 11.756 1.00 1.95 C ATOM 1015 CD GLU A 66 73.096 4.576 10.763 1.00 2.73 C ATOM 1016 OE1 GLU A 66 73.918 5.445 11.001 1.00 3.39 O ATOM 1017 OE2 GLU A 66 73.133 3.850 9.783 1.00 3.12 O ATOM 0 H GLU A 66 69.370 4.886 10.292 1.00 1.15 H new ATOM 0 HA GLU A 66 69.769 4.594 13.183 1.00 1.37 H new ATOM 0 HB2 GLU A 66 70.980 6.052 10.782 1.00 1.74 H new ATOM 0 HB3 GLU A 66 71.562 6.412 12.395 1.00 1.74 H new ATOM 0 HG2 GLU A 66 72.344 4.178 12.750 1.00 1.95 H new ATOM 0 HG3 GLU A 66 71.345 3.523 11.468 1.00 1.95 H new ATOM 1024 N ASP A 67 68.594 7.441 12.045 1.00 1.42 N ATOM 1025 CA ASP A 67 67.923 8.686 12.521 1.00 1.67 C ATOM 1026 C ASP A 67 66.481 8.384 12.940 1.00 1.70 C ATOM 1027 O ASP A 67 65.749 9.262 13.352 1.00 2.12 O ATOM 1028 CB ASP A 67 67.947 9.631 11.319 1.00 2.50 C ATOM 1029 CG ASP A 67 67.217 8.979 10.142 1.00 3.17 C ATOM 1030 OD1 ASP A 67 66.542 7.988 10.366 1.00 3.83 O ATOM 1031 OD2 ASP A 67 67.346 9.482 9.039 1.00 3.45 O ATOM 0 H ASP A 67 68.676 7.352 11.032 1.00 1.42 H new ATOM 0 HA ASP A 67 68.420 9.118 13.389 1.00 1.67 H new ATOM 0 HB2 ASP A 67 67.471 10.577 11.577 1.00 2.50 H new ATOM 0 HB3 ASP A 67 68.976 9.858 11.042 1.00 2.50 H new ATOM 1036 N GLY A 68 66.069 7.151 12.837 1.00 1.77 N ATOM 1037 CA GLY A 68 64.675 6.798 13.228 1.00 2.43 C ATOM 1038 C GLY A 68 63.705 7.813 12.622 1.00 2.01 C ATOM 1039 O GLY A 68 62.887 8.392 13.308 1.00 2.65 O ATOM 0 H GLY A 68 66.636 6.373 12.500 1.00 1.77 H new ATOM 0 HA2 GLY A 68 64.432 5.794 12.881 1.00 2.43 H new ATOM 0 HA3 GLY A 68 64.581 6.792 14.314 1.00 2.43 H new ATOM 1043 N SER A 69 63.791 8.035 11.339 1.00 1.59 N ATOM 1044 CA SER A 69 62.875 9.015 10.689 1.00 1.99 C ATOM 1045 C SER A 69 61.729 8.281 9.989 1.00 1.42 C ATOM 1046 O SER A 69 60.598 8.726 9.995 1.00 1.97 O ATOM 1047 CB SER A 69 63.742 9.750 9.668 1.00 2.89 C ATOM 1048 OG SER A 69 64.672 8.837 9.100 1.00 3.53 O ATOM 0 H SER A 69 64.456 7.580 10.713 1.00 1.59 H new ATOM 0 HA SER A 69 62.424 9.699 11.408 1.00 1.99 H new ATOM 0 HB2 SER A 69 63.117 10.183 8.887 1.00 2.89 H new ATOM 0 HB3 SER A 69 64.270 10.574 10.148 1.00 2.89 H new ATOM 0 HG SER A 69 65.119 9.258 8.336 1.00 3.53 H new ATOM 1054 N GLY A 70 62.012 7.160 9.386 1.00 1.23 N ATOM 1055 CA GLY A 70 60.941 6.398 8.685 1.00 1.51 C ATOM 1056 C GLY A 70 61.267 6.319 7.193 1.00 1.28 C ATOM 1057 O GLY A 70 60.843 5.413 6.502 1.00 1.42 O ATOM 0 H GLY A 70 62.940 6.738 9.348 1.00 1.23 H new ATOM 0 HA2 GLY A 70 60.859 5.395 9.104 1.00 1.51 H new ATOM 0 HA3 GLY A 70 59.977 6.885 8.833 1.00 1.51 H new ATOM 1061 N THR A 71 62.018 7.261 6.690 1.00 1.12 N ATOM 1062 CA THR A 71 62.374 7.242 5.241 1.00 0.98 C ATOM 1063 C THR A 71 63.753 6.606 5.045 1.00 0.88 C ATOM 1064 O THR A 71 64.523 6.472 5.975 1.00 0.92 O ATOM 1065 CB THR A 71 62.398 8.712 4.820 1.00 1.11 C ATOM 1066 OG1 THR A 71 63.577 9.326 5.321 1.00 1.83 O ATOM 1067 CG2 THR A 71 61.168 9.428 5.381 1.00 1.34 C ATOM 0 H THR A 71 62.401 8.044 7.220 1.00 1.12 H new ATOM 0 HA THR A 71 61.668 6.660 4.649 1.00 0.98 H new ATOM 0 HB THR A 71 62.387 8.779 3.732 1.00 1.11 H new ATOM 0 HG1 THR A 71 63.595 10.268 5.051 1.00 1.83 H new ATOM 0 HG21 THR A 71 61.188 10.475 5.080 1.00 1.34 H new ATOM 0 HG22 THR A 71 60.265 8.956 4.995 1.00 1.34 H new ATOM 0 HG23 THR A 71 61.174 9.364 6.469 1.00 1.34 H new ATOM 1075 N VAL A 72 64.071 6.212 3.842 1.00 0.83 N ATOM 1076 CA VAL A 72 65.398 5.585 3.591 1.00 0.76 C ATOM 1077 C VAL A 72 66.231 6.464 2.655 1.00 0.68 C ATOM 1078 O VAL A 72 65.952 6.573 1.477 1.00 0.72 O ATOM 1079 CB VAL A 72 65.082 4.246 2.928 1.00 0.79 C ATOM 1080 CG1 VAL A 72 66.342 3.385 2.898 1.00 0.87 C ATOM 1081 CG2 VAL A 72 63.992 3.527 3.728 1.00 1.02 C ATOM 0 H VAL A 72 63.469 6.297 3.023 1.00 0.83 H new ATOM 0 HA VAL A 72 65.976 5.461 4.507 1.00 0.76 H new ATOM 0 HB VAL A 72 64.733 4.417 1.909 1.00 0.79 H new ATOM 0 HG11 VAL A 72 66.118 2.429 2.425 1.00 0.87 H new ATOM 0 HG12 VAL A 72 67.119 3.897 2.331 1.00 0.87 H new ATOM 0 HG13 VAL A 72 66.690 3.213 3.917 1.00 0.87 H new ATOM 0 HG21 VAL A 72 63.765 2.571 3.256 1.00 1.02 H new ATOM 0 HG22 VAL A 72 64.341 3.355 4.746 1.00 1.02 H new ATOM 0 HG23 VAL A 72 63.093 4.142 3.752 1.00 1.02 H new ATOM 1091 N ASP A 73 67.254 7.089 3.169 1.00 0.72 N ATOM 1092 CA ASP A 73 68.109 7.958 2.309 1.00 0.76 C ATOM 1093 C ASP A 73 69.239 7.134 1.688 1.00 0.83 C ATOM 1094 O ASP A 73 69.450 5.989 2.040 1.00 1.49 O ATOM 1095 CB ASP A 73 68.674 9.016 3.257 1.00 0.98 C ATOM 1096 CG ASP A 73 67.785 10.260 3.224 1.00 1.30 C ATOM 1097 OD1 ASP A 73 66.752 10.243 3.873 1.00 1.99 O ATOM 1098 OD2 ASP A 73 68.152 11.207 2.549 1.00 1.89 O ATOM 0 H ASP A 73 67.536 7.036 4.148 1.00 0.72 H new ATOM 0 HA ASP A 73 67.552 8.405 1.486 1.00 0.76 H new ATOM 0 HB2 ASP A 73 68.726 8.620 4.271 1.00 0.98 H new ATOM 0 HB3 ASP A 73 69.691 9.276 2.964 1.00 0.98 H new ATOM 1103 N PHE A 74 69.968 7.703 0.768 1.00 0.67 N ATOM 1104 CA PHE A 74 71.083 6.947 0.129 1.00 0.64 C ATOM 1105 C PHE A 74 71.885 6.190 1.190 1.00 0.73 C ATOM 1106 O PHE A 74 72.154 5.012 1.058 1.00 0.87 O ATOM 1107 CB PHE A 74 71.953 8.011 -0.543 1.00 0.79 C ATOM 1108 CG PHE A 74 72.531 7.455 -1.823 1.00 0.86 C ATOM 1109 CD1 PHE A 74 72.840 6.093 -1.918 1.00 1.33 C ATOM 1110 CD2 PHE A 74 72.757 8.303 -2.913 1.00 1.68 C ATOM 1111 CE1 PHE A 74 73.376 5.578 -3.105 1.00 1.45 C ATOM 1112 CE2 PHE A 74 73.294 7.788 -4.100 1.00 1.78 C ATOM 1113 CZ PHE A 74 73.603 6.426 -4.195 1.00 1.20 C ATOM 0 H PHE A 74 69.841 8.657 0.431 1.00 0.67 H new ATOM 0 HA PHE A 74 70.722 6.207 -0.585 1.00 0.64 H new ATOM 0 HB2 PHE A 74 71.359 8.900 -0.756 1.00 0.79 H new ATOM 0 HB3 PHE A 74 72.756 8.317 0.128 1.00 0.79 H new ATOM 0 HD1 PHE A 74 72.665 5.439 -1.076 1.00 1.33 H new ATOM 0 HD2 PHE A 74 72.518 9.354 -2.839 1.00 1.68 H new ATOM 0 HE1 PHE A 74 73.614 4.527 -3.179 1.00 1.45 H new ATOM 0 HE2 PHE A 74 73.470 8.442 -4.942 1.00 1.78 H new ATOM 0 HZ PHE A 74 74.017 6.029 -5.110 1.00 1.20 H new ATOM 1123 N ASP A 75 72.268 6.857 2.245 1.00 0.94 N ATOM 1124 CA ASP A 75 73.053 6.173 3.313 1.00 1.11 C ATOM 1125 C ASP A 75 72.323 4.910 3.779 1.00 0.90 C ATOM 1126 O ASP A 75 72.924 3.875 3.985 1.00 0.94 O ATOM 1127 CB ASP A 75 73.148 7.192 4.448 1.00 1.45 C ATOM 1128 CG ASP A 75 74.557 7.786 4.486 1.00 2.16 C ATOM 1129 OD1 ASP A 75 75.502 7.015 4.520 1.00 2.66 O ATOM 1130 OD2 ASP A 75 74.668 9.001 4.480 1.00 2.78 O ATOM 0 H ASP A 75 72.072 7.844 2.414 1.00 0.94 H new ATOM 0 HA ASP A 75 74.037 5.858 2.967 1.00 1.11 H new ATOM 0 HB2 ASP A 75 72.412 7.983 4.303 1.00 1.45 H new ATOM 0 HB3 ASP A 75 72.918 6.714 5.400 1.00 1.45 H new ATOM 1135 N GLU A 76 71.030 4.985 3.947 1.00 0.81 N ATOM 1136 CA GLU A 76 70.267 3.787 4.399 1.00 0.76 C ATOM 1137 C GLU A 76 69.880 2.921 3.198 1.00 0.62 C ATOM 1138 O GLU A 76 70.107 1.728 3.183 1.00 0.61 O ATOM 1139 CB GLU A 76 69.020 4.345 5.083 1.00 0.93 C ATOM 1140 CG GLU A 76 69.389 4.862 6.474 1.00 1.09 C ATOM 1141 CD GLU A 76 68.156 5.482 7.134 1.00 1.59 C ATOM 1142 OE1 GLU A 76 67.093 4.894 7.028 1.00 2.25 O ATOM 1143 OE2 GLU A 76 68.297 6.535 7.734 1.00 1.93 O ATOM 0 H GLU A 76 70.470 5.823 3.791 1.00 0.81 H new ATOM 0 HA GLU A 76 70.850 3.156 5.069 1.00 0.76 H new ATOM 0 HB2 GLU A 76 68.594 5.151 4.485 1.00 0.93 H new ATOM 0 HB3 GLU A 76 68.258 3.570 5.162 1.00 0.93 H new ATOM 0 HG2 GLU A 76 69.771 4.046 7.087 1.00 1.09 H new ATOM 0 HG3 GLU A 76 70.185 5.603 6.398 1.00 1.09 H new ATOM 1150 N PHE A 77 69.295 3.512 2.191 1.00 0.59 N ATOM 1151 CA PHE A 77 68.895 2.721 0.992 1.00 0.57 C ATOM 1152 C PHE A 77 69.999 1.727 0.621 1.00 0.59 C ATOM 1153 O PHE A 77 69.735 0.619 0.197 1.00 0.71 O ATOM 1154 CB PHE A 77 68.708 3.750 -0.122 1.00 0.62 C ATOM 1155 CG PHE A 77 68.023 3.099 -1.301 1.00 0.72 C ATOM 1156 CD1 PHE A 77 66.819 2.408 -1.117 1.00 1.42 C ATOM 1157 CD2 PHE A 77 68.591 3.189 -2.577 1.00 1.51 C ATOM 1158 CE1 PHE A 77 66.185 1.805 -2.210 1.00 1.60 C ATOM 1159 CE2 PHE A 77 67.956 2.586 -3.669 1.00 1.76 C ATOM 1160 CZ PHE A 77 66.753 1.895 -3.486 1.00 1.37 C ATOM 0 H PHE A 77 69.077 4.507 2.147 1.00 0.59 H new ATOM 0 HA PHE A 77 67.989 2.141 1.167 1.00 0.57 H new ATOM 0 HB2 PHE A 77 68.113 4.589 0.240 1.00 0.62 H new ATOM 0 HB3 PHE A 77 69.674 4.152 -0.426 1.00 0.62 H new ATOM 0 HD1 PHE A 77 66.380 2.340 -0.133 1.00 1.42 H new ATOM 0 HD2 PHE A 77 69.519 3.723 -2.719 1.00 1.51 H new ATOM 0 HE1 PHE A 77 65.257 1.270 -2.068 1.00 1.60 H new ATOM 0 HE2 PHE A 77 68.395 2.654 -4.653 1.00 1.76 H new ATOM 0 HZ PHE A 77 66.263 1.431 -4.329 1.00 1.37 H new ATOM 1170 N LEU A 78 71.236 2.113 0.783 1.00 0.57 N ATOM 1171 CA LEU A 78 72.355 1.188 0.443 1.00 0.62 C ATOM 1172 C LEU A 78 72.455 0.080 1.494 1.00 0.61 C ATOM 1173 O LEU A 78 72.313 -1.089 1.192 1.00 0.68 O ATOM 1174 CB LEU A 78 73.611 2.059 0.457 1.00 0.66 C ATOM 1175 CG LEU A 78 74.005 2.406 -0.981 1.00 0.73 C ATOM 1176 CD1 LEU A 78 75.290 3.236 -0.974 1.00 1.10 C ATOM 1177 CD2 LEU A 78 74.237 1.116 -1.770 1.00 1.34 C ATOM 0 H LEU A 78 71.520 3.027 1.135 1.00 0.57 H new ATOM 0 HA LEU A 78 72.212 0.701 -0.522 1.00 0.62 H new ATOM 0 HB2 LEU A 78 73.428 2.971 1.026 1.00 0.66 H new ATOM 0 HB3 LEU A 78 74.427 1.532 0.952 1.00 0.66 H new ATOM 0 HG LEU A 78 73.205 2.981 -1.448 1.00 0.73 H new ATOM 0 HD11 LEU A 78 75.570 3.482 -1.998 1.00 1.10 H new ATOM 0 HD12 LEU A 78 75.126 4.155 -0.411 1.00 1.10 H new ATOM 0 HD13 LEU A 78 76.091 2.663 -0.507 1.00 1.10 H new ATOM 0 HD21 LEU A 78 74.518 1.361 -2.794 1.00 1.34 H new ATOM 0 HD22 LEU A 78 75.037 0.542 -1.302 1.00 1.34 H new ATOM 0 HD23 LEU A 78 73.322 0.524 -1.777 1.00 1.34 H new ATOM 1189 N VAL A 79 72.692 0.434 2.728 1.00 0.64 N ATOM 1190 CA VAL A 79 72.792 -0.606 3.792 1.00 0.68 C ATOM 1191 C VAL A 79 71.581 -1.538 3.720 1.00 0.78 C ATOM 1192 O VAL A 79 71.715 -2.746 3.710 1.00 0.92 O ATOM 1193 CB VAL A 79 72.795 0.171 5.109 1.00 0.73 C ATOM 1194 CG1 VAL A 79 72.916 -0.809 6.277 1.00 1.15 C ATOM 1195 CG2 VAL A 79 73.982 1.135 5.128 1.00 0.91 C ATOM 0 H VAL A 79 72.820 1.395 3.045 1.00 0.64 H new ATOM 0 HA VAL A 79 73.682 -1.226 3.687 1.00 0.68 H new ATOM 0 HB VAL A 79 71.867 0.735 5.202 1.00 0.73 H new ATOM 0 HG11 VAL A 79 72.918 -0.257 7.217 1.00 1.15 H new ATOM 0 HG12 VAL A 79 72.071 -1.498 6.263 1.00 1.15 H new ATOM 0 HG13 VAL A 79 73.845 -1.372 6.185 1.00 1.15 H new ATOM 0 HG21 VAL A 79 73.985 1.690 6.066 1.00 0.91 H new ATOM 0 HG22 VAL A 79 74.910 0.571 5.037 1.00 0.91 H new ATOM 0 HG23 VAL A 79 73.898 1.832 4.295 1.00 0.91 H new ATOM 1205 N MET A 80 70.399 -0.987 3.665 1.00 0.82 N ATOM 1206 CA MET A 80 69.181 -1.844 3.585 1.00 0.93 C ATOM 1207 C MET A 80 69.357 -2.893 2.484 1.00 0.92 C ATOM 1208 O MET A 80 68.925 -4.022 2.613 1.00 0.99 O ATOM 1209 CB MET A 80 68.041 -0.886 3.240 1.00 1.04 C ATOM 1210 CG MET A 80 66.894 -1.080 4.233 1.00 1.05 C ATOM 1211 SD MET A 80 65.710 -2.271 3.559 1.00 1.64 S ATOM 1212 CE MET A 80 64.875 -1.142 2.418 1.00 1.27 C ATOM 0 H MET A 80 70.224 0.018 3.672 1.00 0.82 H new ATOM 0 HA MET A 80 68.987 -2.382 4.513 1.00 0.93 H new ATOM 0 HB2 MET A 80 68.395 0.144 3.274 1.00 1.04 H new ATOM 0 HB3 MET A 80 67.692 -1.070 2.224 1.00 1.04 H new ATOM 0 HG2 MET A 80 67.281 -1.436 5.188 1.00 1.05 H new ATOM 0 HG3 MET A 80 66.399 -0.128 4.425 1.00 1.05 H new ATOM 0 HE1 MET A 80 63.843 -0.998 2.739 1.00 1.27 H new ATOM 0 HE2 MET A 80 65.391 -0.182 2.413 1.00 1.27 H new ATOM 0 HE3 MET A 80 64.887 -1.565 1.414 1.00 1.27 H new ATOM 1222 N MET A 81 69.996 -2.530 1.405 1.00 0.86 N ATOM 1223 CA MET A 81 70.210 -3.507 0.300 1.00 0.88 C ATOM 1224 C MET A 81 71.235 -4.558 0.731 1.00 0.90 C ATOM 1225 O MET A 81 70.924 -5.724 0.869 1.00 1.04 O ATOM 1226 CB MET A 81 70.750 -2.675 -0.865 1.00 0.86 C ATOM 1227 CG MET A 81 69.681 -2.563 -1.953 1.00 0.97 C ATOM 1228 SD MET A 81 70.333 -1.607 -3.344 1.00 1.31 S ATOM 1229 CE MET A 81 69.773 0.020 -2.783 1.00 0.93 C ATOM 0 H MET A 81 70.379 -1.599 1.241 1.00 0.86 H new ATOM 0 HA MET A 81 69.298 -4.039 0.029 1.00 0.88 H new ATOM 0 HB2 MET A 81 71.033 -1.682 -0.516 1.00 0.86 H new ATOM 0 HB3 MET A 81 71.649 -3.139 -1.271 1.00 0.86 H new ATOM 0 HG2 MET A 81 69.383 -3.556 -2.289 1.00 0.97 H new ATOM 0 HG3 MET A 81 68.789 -2.081 -1.553 1.00 0.97 H new ATOM 0 HE1 MET A 81 69.729 0.702 -3.632 1.00 0.93 H new ATOM 0 HE2 MET A 81 68.782 -0.070 -2.338 1.00 0.93 H new ATOM 0 HE3 MET A 81 70.470 0.409 -2.041 1.00 0.93 H new ATOM 1239 N VAL A 82 72.455 -4.150 0.951 1.00 0.81 N ATOM 1240 CA VAL A 82 73.502 -5.120 1.383 1.00 0.87 C ATOM 1241 C VAL A 82 73.015 -5.910 2.600 1.00 0.93 C ATOM 1242 O VAL A 82 73.353 -7.063 2.780 1.00 1.06 O ATOM 1243 CB VAL A 82 74.711 -4.259 1.747 1.00 0.86 C ATOM 1244 CG1 VAL A 82 74.296 -3.202 2.769 1.00 1.12 C ATOM 1245 CG2 VAL A 82 75.800 -5.138 2.357 1.00 1.38 C ATOM 0 H VAL A 82 72.773 -3.186 0.850 1.00 0.81 H new ATOM 0 HA VAL A 82 73.741 -5.848 0.607 1.00 0.87 H new ATOM 0 HB VAL A 82 75.090 -3.774 0.847 1.00 0.86 H new ATOM 0 HG11 VAL A 82 75.159 -2.588 3.028 1.00 1.12 H new ATOM 0 HG12 VAL A 82 73.516 -2.571 2.343 1.00 1.12 H new ATOM 0 HG13 VAL A 82 73.917 -3.692 3.666 1.00 1.12 H new ATOM 0 HG21 VAL A 82 76.662 -4.523 2.616 1.00 1.38 H new ATOM 0 HG22 VAL A 82 75.416 -5.622 3.255 1.00 1.38 H new ATOM 0 HG23 VAL A 82 76.101 -5.898 1.636 1.00 1.38 H new ATOM 1255 N ARG A 83 72.218 -5.299 3.435 1.00 0.92 N ATOM 1256 CA ARG A 83 71.705 -6.019 4.636 1.00 1.06 C ATOM 1257 C ARG A 83 70.726 -7.113 4.206 1.00 1.17 C ATOM 1258 O ARG A 83 70.567 -8.117 4.872 1.00 1.35 O ATOM 1259 CB ARG A 83 70.986 -4.949 5.462 1.00 1.12 C ATOM 1260 CG ARG A 83 72.012 -4.145 6.264 1.00 1.21 C ATOM 1261 CD ARG A 83 71.332 -3.525 7.488 1.00 1.42 C ATOM 1262 NE ARG A 83 72.447 -3.166 8.406 1.00 1.54 N ATOM 1263 CZ ARG A 83 72.270 -3.216 9.698 1.00 1.90 C ATOM 1264 NH1 ARG A 83 71.233 -2.636 10.237 1.00 2.73 N ATOM 1265 NH2 ARG A 83 73.132 -3.844 10.450 1.00 1.93 N ATOM 0 H ARG A 83 71.901 -4.335 3.338 1.00 0.92 H new ATOM 0 HA ARG A 83 72.500 -6.503 5.204 1.00 1.06 H new ATOM 0 HB2 ARG A 83 70.422 -4.286 4.806 1.00 1.12 H new ATOM 0 HB3 ARG A 83 70.268 -5.417 6.136 1.00 1.12 H new ATOM 0 HG2 ARG A 83 72.831 -4.792 6.579 1.00 1.21 H new ATOM 0 HG3 ARG A 83 72.445 -3.363 5.640 1.00 1.21 H new ATOM 0 HD2 ARG A 83 70.749 -2.646 7.213 1.00 1.42 H new ATOM 0 HD3 ARG A 83 70.645 -4.229 7.957 1.00 1.42 H new ATOM 0 HE ARG A 83 73.349 -2.881 8.025 1.00 1.54 H new ATOM 0 HH11 ARG A 83 70.561 -2.144 9.649 1.00 2.73 H new ATOM 0 HH12 ARG A 83 71.094 -2.675 11.247 1.00 2.73 H new ATOM 0 HH21 ARG A 83 73.943 -4.295 10.028 1.00 1.93 H new ATOM 0 HH22 ARG A 83 72.994 -3.883 11.460 1.00 1.93 H new ATOM 1279 N CYS A 84 70.070 -6.926 3.092 1.00 1.21 N ATOM 1280 CA CYS A 84 69.102 -7.952 2.611 1.00 1.46 C ATOM 1281 C CYS A 84 69.716 -8.755 1.459 1.00 1.52 C ATOM 1282 O CYS A 84 69.030 -9.458 0.746 1.00 1.97 O ATOM 1283 CB CYS A 84 67.893 -7.155 2.123 1.00 1.72 C ATOM 1284 SG CYS A 84 66.840 -6.732 3.534 1.00 2.58 S ATOM 0 H CYS A 84 70.164 -6.105 2.494 1.00 1.21 H new ATOM 0 HA CYS A 84 68.833 -8.666 3.389 1.00 1.46 H new ATOM 0 HB2 CYS A 84 68.222 -6.248 1.616 1.00 1.72 H new ATOM 0 HB3 CYS A 84 67.328 -7.739 1.396 1.00 1.72 H new ATOM 0 HG CYS A 84 65.715 -6.242 3.104 1.00 2.58 H new ATOM 1290 N MET A 85 71.004 -8.652 1.273 1.00 1.31 N ATOM 1291 CA MET A 85 71.659 -9.406 0.168 1.00 1.51 C ATOM 1292 C MET A 85 72.208 -10.738 0.687 1.00 1.66 C ATOM 1293 O MET A 85 72.007 -11.776 0.089 1.00 2.46 O ATOM 1294 CB MET A 85 72.798 -8.503 -0.307 1.00 1.47 C ATOM 1295 CG MET A 85 72.234 -7.400 -1.204 1.00 1.57 C ATOM 1296 SD MET A 85 73.310 -7.183 -2.643 1.00 1.89 S ATOM 1297 CE MET A 85 73.495 -5.388 -2.522 1.00 1.57 C ATOM 0 H MET A 85 71.630 -8.079 1.838 1.00 1.31 H new ATOM 0 HA MET A 85 70.965 -9.643 -0.638 1.00 1.51 H new ATOM 0 HB2 MET A 85 73.310 -8.064 0.549 1.00 1.47 H new ATOM 0 HB3 MET A 85 73.537 -9.089 -0.854 1.00 1.47 H new ATOM 0 HG2 MET A 85 71.226 -7.659 -1.526 1.00 1.57 H new ATOM 0 HG3 MET A 85 72.161 -6.466 -0.647 1.00 1.57 H new ATOM 0 HE1 MET A 85 74.060 -5.022 -3.379 1.00 1.57 H new ATOM 0 HE2 MET A 85 72.510 -4.921 -2.510 1.00 1.57 H new ATOM 0 HE3 MET A 85 74.026 -5.138 -1.604 1.00 1.57 H new