USER MOD reduce.3.24.130724 H: found=0, std=0, add=609, rem=0, adj=18 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 -157:sc= -0.0326 (180deg=-0.863) USER MOD Set 1.2: A 84 CYS SG : rot -54:sc= -0.129 USER MOD Set 2.1: A 69 SER OG : rot 124:sc= 0.236 USER MOD Set 2.2: A 71 THR OG1 : rot 180:sc= 0.342 USER MOD Set 3.1: A 45 MET CE :methyl 141:sc= -3.86 (180deg=-5.13!) USER MOD Set 3.2: A 81 MET CE :methyl 156:sc= -4.31! (180deg=-1.55) USER MOD Single : A 5 TYR OH : rot 180:sc= 0.698 USER MOD Single : A 6 LYS NZ :NH3+ 145:sc= -0.153 (180deg=-1.39!) USER MOD Single : A 11 GLN : amide:sc= -0.734 K(o=-0.73,f=-0.15) USER MOD Single : A 13 THR OG1 : rot 179:sc= -0.526 USER MOD Single : A 16 GLN : amide:sc= -0.338 K(o=-0.34,f=-2.9!) USER MOD Single : A 17 LYS NZ :NH3+ -130:sc= 0.828 (180deg=-0.427!) USER MOD Single : A 18 ASN : amide:sc= -1.3 K(o=-1.3,f=-3.8!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 CYS SG : rot 117:sc= 0.694 USER MOD Single : A 37 SER OG : rot 180:sc= -0.333 USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.181 USER MOD Single : A 39 LYS NZ :NH3+ -119:sc= -0.245 (180deg=-1.03) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 MET CE :methyl 163:sc= -0.129 (180deg=-0.276) USER MOD Single : A 50 GLN : amide:sc= -0.245 K(o=-0.24,f=-3.9!) USER MOD Single : A 51 ASN : amide:sc= -0.239 X(o=-0.24,f=0) USER MOD Single : A 53 THR OG1 : rot 180:sc= -1.05 USER MOD Single : A 58 GLN : amide:sc= -3.06! C(o=-3.1!,f=-3.9!) USER MOD Single : A 80 MET CE :methyl -113:sc= -0.0025 (180deg=-0.963) USER MOD Single : A 85 MET CE :methyl -137:sc= -0.845 (180deg=-3.66!) USER MOD ----------------------------------------------------------------- ATOM 63 N TYR A 5 78.038 -3.227 9.134 1.00 1.29 N ATOM 64 CA TYR A 5 77.466 -2.976 7.779 1.00 1.15 C ATOM 65 C TYR A 5 78.080 -1.711 7.175 1.00 1.04 C ATOM 66 O TYR A 5 78.427 -1.673 6.010 1.00 1.02 O ATOM 67 CB TYR A 5 75.968 -2.785 8.012 1.00 1.16 C ATOM 68 CG TYR A 5 75.350 -4.099 8.425 1.00 1.39 C ATOM 69 CD1 TYR A 5 74.975 -5.034 7.453 1.00 1.97 C ATOM 70 CD2 TYR A 5 75.150 -4.381 9.782 1.00 1.89 C ATOM 71 CE1 TYR A 5 74.401 -6.252 7.838 1.00 2.21 C ATOM 72 CE2 TYR A 5 74.576 -5.598 10.167 1.00 2.12 C ATOM 73 CZ TYR A 5 74.201 -6.534 9.194 1.00 1.97 C ATOM 74 OH TYR A 5 73.635 -7.734 9.574 1.00 2.28 O ATOM 0 HA TYR A 5 77.670 -3.792 7.085 1.00 1.15 H new ATOM 0 HB2 TYR A 5 75.802 -2.034 8.785 1.00 1.16 H new ATOM 0 HB3 TYR A 5 75.492 -2.417 7.103 1.00 1.16 H new ATOM 0 HD1 TYR A 5 75.128 -4.816 6.406 1.00 1.97 H new ATOM 0 HD2 TYR A 5 75.439 -3.659 10.532 1.00 1.89 H new ATOM 0 HE1 TYR A 5 74.113 -6.974 7.088 1.00 2.21 H new ATOM 0 HE2 TYR A 5 74.422 -5.816 11.214 1.00 2.12 H new ATOM 0 HH TYR A 5 73.569 -7.769 10.551 1.00 2.28 H new ATOM 84 N LYS A 6 78.216 -0.675 7.957 1.00 1.08 N ATOM 85 CA LYS A 6 78.807 0.587 7.429 1.00 1.15 C ATOM 86 C LYS A 6 80.072 0.280 6.623 1.00 1.34 C ATOM 87 O LYS A 6 80.358 0.919 5.630 1.00 1.48 O ATOM 88 CB LYS A 6 79.148 1.412 8.669 1.00 1.28 C ATOM 89 CG LYS A 6 77.994 2.367 8.983 1.00 1.93 C ATOM 90 CD LYS A 6 77.721 3.254 7.767 1.00 2.17 C ATOM 91 CE LYS A 6 76.296 3.010 7.267 1.00 3.13 C ATOM 92 NZ LYS A 6 75.419 3.363 8.418 1.00 3.45 N ATOM 0 H LYS A 6 77.943 -0.648 8.939 1.00 1.08 H new ATOM 0 HA LYS A 6 78.126 1.116 6.762 1.00 1.15 H new ATOM 0 HB2 LYS A 6 79.329 0.753 9.518 1.00 1.28 H new ATOM 0 HB3 LYS A 6 80.065 1.976 8.502 1.00 1.28 H new ATOM 0 HG2 LYS A 6 77.099 1.801 9.242 1.00 1.93 H new ATOM 0 HG3 LYS A 6 78.242 2.983 9.847 1.00 1.93 H new ATOM 0 HD2 LYS A 6 77.850 4.303 8.033 1.00 2.17 H new ATOM 0 HD3 LYS A 6 78.438 3.035 6.976 1.00 2.17 H new ATOM 0 HE2 LYS A 6 76.072 3.626 6.396 1.00 3.13 H new ATOM 0 HE3 LYS A 6 76.155 1.972 6.967 1.00 3.13 H new ATOM 0 HZ1 LYS A 6 74.540 3.793 8.066 1.00 3.45 H new ATOM 0 HZ2 LYS A 6 75.192 2.504 8.958 1.00 3.45 H new ATOM 0 HZ3 LYS A 6 75.912 4.039 9.035 1.00 3.45 H new ATOM 106 N ALA A 7 80.831 -0.695 7.044 1.00 1.45 N ATOM 107 CA ALA A 7 82.076 -1.042 6.300 1.00 1.74 C ATOM 108 C ALA A 7 81.729 -1.772 5.000 1.00 1.74 C ATOM 109 O ALA A 7 82.515 -1.821 4.074 1.00 1.92 O ATOM 110 CB ALA A 7 82.856 -1.964 7.240 1.00 1.95 C ATOM 0 H ALA A 7 80.644 -1.265 7.869 1.00 1.45 H new ATOM 0 HA ALA A 7 82.652 -0.158 6.025 1.00 1.74 H new ATOM 0 HB1 ALA A 7 83.789 -2.265 6.763 1.00 1.95 H new ATOM 0 HB2 ALA A 7 83.076 -1.436 8.168 1.00 1.95 H new ATOM 0 HB3 ALA A 7 82.259 -2.849 7.459 1.00 1.95 H new ATOM 116 N ALA A 8 80.556 -2.339 4.921 1.00 1.60 N ATOM 117 CA ALA A 8 80.158 -3.063 3.680 1.00 1.68 C ATOM 118 C ALA A 8 79.707 -2.066 2.610 1.00 1.49 C ATOM 119 O ALA A 8 80.089 -2.157 1.460 1.00 1.62 O ATOM 120 CB ALA A 8 78.995 -3.961 4.101 1.00 1.71 C ATOM 0 H ALA A 8 79.856 -2.332 5.663 1.00 1.60 H new ATOM 0 HA ALA A 8 80.981 -3.636 3.253 1.00 1.68 H new ATOM 0 HB1 ALA A 8 78.644 -4.529 3.240 1.00 1.71 H new ATOM 0 HB2 ALA A 8 79.329 -4.649 4.878 1.00 1.71 H new ATOM 0 HB3 ALA A 8 78.181 -3.346 4.486 1.00 1.71 H new ATOM 126 N VAL A 9 78.894 -1.114 2.979 1.00 1.25 N ATOM 127 CA VAL A 9 78.417 -0.111 1.983 1.00 1.20 C ATOM 128 C VAL A 9 79.602 0.490 1.222 1.00 1.40 C ATOM 129 O VAL A 9 79.476 0.909 0.089 1.00 1.41 O ATOM 130 CB VAL A 9 77.709 0.963 2.809 1.00 1.13 C ATOM 131 CG1 VAL A 9 77.246 2.092 1.889 1.00 1.83 C ATOM 132 CG2 VAL A 9 76.496 0.349 3.510 1.00 1.52 C ATOM 0 H VAL A 9 78.539 -0.987 3.927 1.00 1.25 H new ATOM 0 HA VAL A 9 77.756 -0.554 1.238 1.00 1.20 H new ATOM 0 HB VAL A 9 78.398 1.361 3.554 1.00 1.13 H new ATOM 0 HG11 VAL A 9 76.741 2.858 2.478 1.00 1.83 H new ATOM 0 HG12 VAL A 9 78.109 2.530 1.388 1.00 1.83 H new ATOM 0 HG13 VAL A 9 76.557 1.695 1.144 1.00 1.83 H new ATOM 0 HG21 VAL A 9 75.990 1.114 4.099 1.00 1.52 H new ATOM 0 HG22 VAL A 9 75.808 -0.049 2.764 1.00 1.52 H new ATOM 0 HG23 VAL A 9 76.824 -0.457 4.167 1.00 1.52 H new ATOM 142 N GLU A 10 80.755 0.538 1.836 1.00 1.64 N ATOM 143 CA GLU A 10 81.944 1.115 1.143 1.00 1.94 C ATOM 144 C GLU A 10 82.580 0.069 0.223 1.00 1.97 C ATOM 145 O GLU A 10 83.366 0.388 -0.647 1.00 2.19 O ATOM 146 CB GLU A 10 82.911 1.499 2.263 1.00 2.23 C ATOM 147 CG GLU A 10 83.193 3.001 2.203 1.00 2.75 C ATOM 148 CD GLU A 10 84.704 3.241 2.228 1.00 3.11 C ATOM 149 OE1 GLU A 10 85.434 2.333 1.864 1.00 3.35 O ATOM 150 OE2 GLU A 10 85.105 4.327 2.611 1.00 3.61 O ATOM 0 H GLU A 10 80.924 0.204 2.785 1.00 1.64 H new ATOM 0 HA GLU A 10 81.682 1.970 0.520 1.00 1.94 H new ATOM 0 HB2 GLU A 10 82.485 1.237 3.231 1.00 2.23 H new ATOM 0 HB3 GLU A 10 83.841 0.940 2.162 1.00 2.23 H new ATOM 0 HG2 GLU A 10 82.762 3.426 1.297 1.00 2.75 H new ATOM 0 HG3 GLU A 10 82.721 3.504 3.047 1.00 2.75 H new ATOM 157 N GLN A 11 82.246 -1.179 0.408 1.00 1.87 N ATOM 158 CA GLN A 11 82.834 -2.244 -0.456 1.00 2.00 C ATOM 159 C GLN A 11 82.167 -2.237 -1.835 1.00 1.46 C ATOM 160 O GLN A 11 82.737 -2.680 -2.812 1.00 1.69 O ATOM 161 CB GLN A 11 82.538 -3.554 0.275 1.00 2.54 C ATOM 162 CG GLN A 11 83.854 -4.223 0.675 1.00 3.27 C ATOM 163 CD GLN A 11 83.949 -4.289 2.199 1.00 3.83 C ATOM 164 OE1 GLN A 11 83.592 -5.285 2.800 1.00 4.41 O ATOM 165 NE2 GLN A 11 84.419 -3.264 2.857 1.00 3.95 N ATOM 0 H GLN A 11 81.592 -1.508 1.119 1.00 1.87 H new ATOM 0 HA GLN A 11 83.902 -2.100 -0.620 1.00 2.00 H new ATOM 0 HB2 GLN A 11 81.932 -3.360 1.160 1.00 2.54 H new ATOM 0 HB3 GLN A 11 81.960 -4.219 -0.367 1.00 2.54 H new ATOM 0 HG2 GLN A 11 83.907 -5.226 0.253 1.00 3.27 H new ATOM 0 HG3 GLN A 11 84.697 -3.662 0.271 1.00 3.27 H new ATOM 0 HE21 GLN A 11 84.718 -2.429 2.354 1.00 3.95 H new ATOM 0 HE22 GLN A 11 84.487 -3.298 3.874 1.00 3.95 H new ATOM 174 N LEU A 12 80.964 -1.739 -1.921 1.00 1.14 N ATOM 175 CA LEU A 12 80.264 -1.706 -3.238 1.00 1.23 C ATOM 176 C LEU A 12 81.119 -0.976 -4.275 1.00 1.75 C ATOM 177 O LEU A 12 81.748 0.023 -3.983 1.00 2.52 O ATOM 178 CB LEU A 12 78.967 -0.938 -2.980 1.00 1.10 C ATOM 179 CG LEU A 12 78.122 -1.692 -1.953 1.00 1.16 C ATOM 180 CD1 LEU A 12 77.076 -0.746 -1.358 1.00 1.74 C ATOM 181 CD2 LEU A 12 77.416 -2.863 -2.640 1.00 1.62 C ATOM 0 H LEU A 12 80.436 -1.354 -1.138 1.00 1.14 H new ATOM 0 HA LEU A 12 80.076 -2.706 -3.628 1.00 1.23 H new ATOM 0 HB2 LEU A 12 79.192 0.064 -2.616 1.00 1.10 H new ATOM 0 HB3 LEU A 12 78.410 -0.822 -3.910 1.00 1.10 H new ATOM 0 HG LEU A 12 78.765 -2.068 -1.157 1.00 1.16 H new ATOM 0 HD11 LEU A 12 76.474 -1.284 -0.626 1.00 1.74 H new ATOM 0 HD12 LEU A 12 77.577 0.091 -0.871 1.00 1.74 H new ATOM 0 HD13 LEU A 12 76.431 -0.370 -2.153 1.00 1.74 H new ATOM 0 HD21 LEU A 12 76.813 -3.403 -1.910 1.00 1.62 H new ATOM 0 HD22 LEU A 12 76.772 -2.485 -3.434 1.00 1.62 H new ATOM 0 HD23 LEU A 12 78.159 -3.537 -3.066 1.00 1.62 H new ATOM 193 N THR A 13 81.147 -1.465 -5.484 1.00 1.74 N ATOM 194 CA THR A 13 81.959 -0.796 -6.540 1.00 2.37 C ATOM 195 C THR A 13 81.222 0.439 -7.066 1.00 2.28 C ATOM 196 O THR A 13 80.038 0.602 -6.854 1.00 1.84 O ATOM 197 CB THR A 13 82.113 -1.842 -7.645 1.00 2.87 C ATOM 198 OG1 THR A 13 81.010 -2.736 -7.604 1.00 2.80 O ATOM 199 CG2 THR A 13 83.413 -2.619 -7.434 1.00 3.47 C ATOM 0 H THR A 13 80.643 -2.299 -5.787 1.00 1.74 H new ATOM 0 HA THR A 13 82.925 -0.455 -6.167 1.00 2.37 H new ATOM 0 HB THR A 13 82.143 -1.347 -8.616 1.00 2.87 H new ATOM 0 HG1 THR A 13 81.097 -3.396 -8.323 1.00 2.80 H new ATOM 0 HG21 THR A 13 83.523 -3.365 -8.221 1.00 3.47 H new ATOM 0 HG22 THR A 13 84.258 -1.931 -7.465 1.00 3.47 H new ATOM 0 HG23 THR A 13 83.386 -3.116 -6.464 1.00 3.47 H new ATOM 207 N GLU A 14 81.913 1.311 -7.747 1.00 2.79 N ATOM 208 CA GLU A 14 81.246 2.531 -8.281 1.00 2.85 C ATOM 209 C GLU A 14 80.167 2.142 -9.294 1.00 2.54 C ATOM 210 O GLU A 14 79.300 2.927 -9.624 1.00 2.21 O ATOM 211 CB GLU A 14 82.360 3.329 -8.960 1.00 3.57 C ATOM 212 CG GLU A 14 82.666 4.579 -8.133 1.00 3.91 C ATOM 213 CD GLU A 14 83.561 5.522 -8.940 1.00 4.24 C ATOM 214 OE1 GLU A 14 83.966 5.139 -10.026 1.00 4.48 O ATOM 215 OE2 GLU A 14 83.826 6.611 -8.460 1.00 4.66 O ATOM 0 H GLU A 14 82.908 1.232 -7.956 1.00 2.79 H new ATOM 0 HA GLU A 14 80.753 3.108 -7.499 1.00 2.85 H new ATOM 0 HB2 GLU A 14 83.255 2.715 -9.056 1.00 3.57 H new ATOM 0 HB3 GLU A 14 82.057 3.612 -9.968 1.00 3.57 H new ATOM 0 HG2 GLU A 14 81.739 5.084 -7.862 1.00 3.91 H new ATOM 0 HG3 GLU A 14 83.160 4.300 -7.203 1.00 3.91 H new ATOM 222 N GLU A 15 80.211 0.935 -9.789 1.00 2.73 N ATOM 223 CA GLU A 15 79.184 0.497 -10.778 1.00 2.59 C ATOM 224 C GLU A 15 77.855 0.229 -10.069 1.00 2.19 C ATOM 225 O GLU A 15 76.793 0.402 -10.633 1.00 2.08 O ATOM 226 CB GLU A 15 79.742 -0.790 -11.389 1.00 3.01 C ATOM 227 CG GLU A 15 79.872 -1.858 -10.303 1.00 3.67 C ATOM 228 CD GLU A 15 80.963 -2.856 -10.697 1.00 4.32 C ATOM 229 OE1 GLU A 15 81.029 -3.198 -11.867 1.00 4.98 O ATOM 230 OE2 GLU A 15 81.712 -3.261 -9.824 1.00 4.51 O ATOM 0 H GLU A 15 80.913 0.234 -9.552 1.00 2.73 H new ATOM 0 HA GLU A 15 78.991 1.253 -11.539 1.00 2.59 H new ATOM 0 HB2 GLU A 15 79.084 -1.143 -12.183 1.00 3.01 H new ATOM 0 HB3 GLU A 15 80.714 -0.598 -11.842 1.00 3.01 H new ATOM 0 HG2 GLU A 15 80.117 -1.393 -9.348 1.00 3.67 H new ATOM 0 HG3 GLU A 15 78.922 -2.375 -10.171 1.00 3.67 H new ATOM 237 N GLN A 16 77.905 -0.187 -8.833 1.00 2.04 N ATOM 238 CA GLN A 16 76.643 -0.460 -8.085 1.00 1.73 C ATOM 239 C GLN A 16 76.060 0.857 -7.576 1.00 1.35 C ATOM 240 O GLN A 16 74.954 1.231 -7.912 1.00 1.17 O ATOM 241 CB GLN A 16 77.048 -1.349 -6.906 1.00 1.74 C ATOM 242 CG GLN A 16 78.079 -2.383 -7.361 1.00 2.16 C ATOM 243 CD GLN A 16 77.579 -3.788 -7.018 1.00 2.30 C ATOM 244 OE1 GLN A 16 76.403 -3.986 -6.789 1.00 3.06 O ATOM 245 NE2 GLN A 16 78.428 -4.777 -6.974 1.00 2.19 N ATOM 0 H GLN A 16 78.764 -0.350 -8.308 1.00 2.04 H new ATOM 0 HA GLN A 16 75.889 -0.941 -8.708 1.00 1.73 H new ATOM 0 HB2 GLN A 16 77.463 -0.738 -6.105 1.00 1.74 H new ATOM 0 HB3 GLN A 16 76.170 -1.852 -6.501 1.00 1.74 H new ATOM 0 HG2 GLN A 16 78.246 -2.297 -8.435 1.00 2.16 H new ATOM 0 HG3 GLN A 16 79.036 -2.197 -6.873 1.00 2.16 H new ATOM 0 HE21 GLN A 16 79.416 -4.610 -7.166 1.00 2.19 H new ATOM 0 HE22 GLN A 16 78.104 -5.717 -6.747 1.00 2.19 H new ATOM 254 N LYS A 17 76.802 1.562 -6.770 1.00 1.41 N ATOM 255 CA LYS A 17 76.299 2.861 -6.241 1.00 1.21 C ATOM 256 C LYS A 17 75.802 3.735 -7.394 1.00 1.08 C ATOM 257 O LYS A 17 74.923 4.558 -7.231 1.00 0.97 O ATOM 258 CB LYS A 17 77.507 3.508 -5.559 1.00 1.52 C ATOM 259 CG LYS A 17 77.801 2.782 -4.245 1.00 2.28 C ATOM 260 CD LYS A 17 79.273 2.369 -4.209 1.00 2.64 C ATOM 261 CE LYS A 17 79.907 2.853 -2.904 1.00 2.74 C ATOM 262 NZ LYS A 17 81.183 2.096 -2.791 1.00 2.91 N ATOM 0 H LYS A 17 77.735 1.296 -6.454 1.00 1.41 H new ATOM 0 HA LYS A 17 75.465 2.734 -5.551 1.00 1.21 H new ATOM 0 HB2 LYS A 17 78.376 3.461 -6.215 1.00 1.52 H new ATOM 0 HB3 LYS A 17 77.308 4.562 -5.368 1.00 1.52 H new ATOM 0 HG2 LYS A 17 77.574 3.431 -3.400 1.00 2.28 H new ATOM 0 HG3 LYS A 17 77.163 1.903 -4.152 1.00 2.28 H new ATOM 0 HD2 LYS A 17 79.360 1.285 -4.288 1.00 2.64 H new ATOM 0 HD3 LYS A 17 79.802 2.794 -5.062 1.00 2.64 H new ATOM 0 HE2 LYS A 17 80.087 3.928 -2.928 1.00 2.74 H new ATOM 0 HE3 LYS A 17 79.255 2.657 -2.052 1.00 2.74 H new ATOM 0 HZ1 LYS A 17 81.250 1.667 -1.846 1.00 2.91 H new ATOM 0 HZ2 LYS A 17 81.208 1.348 -3.513 1.00 2.91 H new ATOM 0 HZ3 LYS A 17 81.984 2.743 -2.935 1.00 2.91 H new ATOM 276 N ASN A 18 76.358 3.559 -8.561 1.00 1.19 N ATOM 277 CA ASN A 18 75.919 4.375 -9.729 1.00 1.13 C ATOM 278 C ASN A 18 74.519 3.945 -10.176 1.00 0.92 C ATOM 279 O ASN A 18 73.772 4.719 -10.740 1.00 0.77 O ATOM 280 CB ASN A 18 76.947 4.085 -10.824 1.00 1.38 C ATOM 281 CG ASN A 18 78.062 5.132 -10.768 1.00 1.81 C ATOM 282 OD1 ASN A 18 78.023 6.037 -9.959 1.00 1.98 O ATOM 283 ND2 ASN A 18 79.062 5.047 -11.603 1.00 2.51 N ATOM 0 H ASN A 18 77.098 2.885 -8.757 1.00 1.19 H new ATOM 0 HA ASN A 18 75.864 5.438 -9.495 1.00 1.13 H new ATOM 0 HB2 ASN A 18 77.364 3.087 -10.691 1.00 1.38 H new ATOM 0 HB3 ASN A 18 76.467 4.102 -11.802 1.00 1.38 H new ATOM 0 HD21 ASN A 18 79.810 5.740 -11.576 1.00 2.51 H new ATOM 0 HD22 ASN A 18 79.096 4.287 -12.283 1.00 2.51 H new ATOM 290 N GLU A 19 74.157 2.716 -9.926 1.00 1.02 N ATOM 291 CA GLU A 19 72.804 2.240 -10.334 1.00 0.98 C ATOM 292 C GLU A 19 71.757 2.702 -9.317 1.00 0.83 C ATOM 293 O GLU A 19 70.708 3.201 -9.674 1.00 0.82 O ATOM 294 CB GLU A 19 72.903 0.714 -10.342 1.00 1.25 C ATOM 295 CG GLU A 19 72.529 0.186 -11.729 1.00 1.54 C ATOM 296 CD GLU A 19 71.547 -0.978 -11.584 1.00 2.01 C ATOM 297 OE1 GLU A 19 70.936 -1.085 -10.533 1.00 2.60 O ATOM 298 OE2 GLU A 19 71.422 -1.743 -12.526 1.00 2.48 O ATOM 0 H GLU A 19 74.739 2.021 -9.457 1.00 1.02 H new ATOM 0 HA GLU A 19 72.504 2.633 -11.306 1.00 0.98 H new ATOM 0 HB2 GLU A 19 73.915 0.403 -10.084 1.00 1.25 H new ATOM 0 HB3 GLU A 19 72.238 0.292 -9.589 1.00 1.25 H new ATOM 0 HG2 GLU A 19 72.081 0.982 -12.324 1.00 1.54 H new ATOM 0 HG3 GLU A 19 73.424 -0.143 -12.258 1.00 1.54 H new ATOM 305 N PHE A 20 72.037 2.544 -8.052 1.00 0.83 N ATOM 306 CA PHE A 20 71.061 2.979 -7.013 1.00 0.78 C ATOM 307 C PHE A 20 70.815 4.485 -7.125 1.00 0.69 C ATOM 308 O PHE A 20 69.815 4.998 -6.663 1.00 0.74 O ATOM 309 CB PHE A 20 71.725 2.642 -5.678 1.00 0.94 C ATOM 310 CG PHE A 20 72.105 1.180 -5.660 1.00 1.20 C ATOM 311 CD1 PHE A 20 71.162 0.208 -6.013 1.00 2.07 C ATOM 312 CD2 PHE A 20 73.399 0.798 -5.288 1.00 1.96 C ATOM 313 CE1 PHE A 20 71.514 -1.147 -5.996 1.00 2.93 C ATOM 314 CE2 PHE A 20 73.752 -0.556 -5.271 1.00 2.88 C ATOM 315 CZ PHE A 20 72.808 -1.529 -5.625 1.00 3.19 C ATOM 0 H PHE A 20 72.899 2.133 -7.693 1.00 0.83 H new ATOM 0 HA PHE A 20 70.094 2.487 -7.120 1.00 0.78 H new ATOM 0 HB2 PHE A 20 72.611 3.261 -5.534 1.00 0.94 H new ATOM 0 HB3 PHE A 20 71.045 2.862 -4.855 1.00 0.94 H new ATOM 0 HD1 PHE A 20 70.163 0.503 -6.298 1.00 2.07 H new ATOM 0 HD2 PHE A 20 74.126 1.549 -5.014 1.00 1.96 H new ATOM 0 HE1 PHE A 20 70.787 -1.897 -6.269 1.00 2.93 H new ATOM 0 HE2 PHE A 20 74.751 -0.851 -4.985 1.00 2.88 H new ATOM 0 HZ PHE A 20 73.079 -2.574 -5.612 1.00 3.19 H new ATOM 325 N LYS A 21 71.719 5.196 -7.740 1.00 0.73 N ATOM 326 CA LYS A 21 71.539 6.668 -7.887 1.00 0.83 C ATOM 327 C LYS A 21 70.408 6.960 -8.875 1.00 0.81 C ATOM 328 O LYS A 21 69.569 7.807 -8.642 1.00 0.97 O ATOM 329 CB LYS A 21 72.872 7.178 -8.431 1.00 1.00 C ATOM 330 CG LYS A 21 72.876 8.708 -8.420 1.00 1.37 C ATOM 331 CD LYS A 21 74.254 9.217 -8.851 1.00 1.81 C ATOM 332 CE LYS A 21 74.096 10.531 -9.621 1.00 2.52 C ATOM 333 NZ LYS A 21 75.444 10.808 -10.190 1.00 3.32 N ATOM 0 H LYS A 21 72.576 4.821 -8.148 1.00 0.73 H new ATOM 0 HA LYS A 21 71.274 7.150 -6.946 1.00 0.83 H new ATOM 0 HB2 LYS A 21 73.694 6.797 -7.825 1.00 1.00 H new ATOM 0 HB3 LYS A 21 73.027 6.811 -9.445 1.00 1.00 H new ATOM 0 HG2 LYS A 21 72.108 9.089 -9.094 1.00 1.37 H new ATOM 0 HG3 LYS A 21 72.636 9.076 -7.422 1.00 1.37 H new ATOM 0 HD2 LYS A 21 74.887 9.370 -7.977 1.00 1.81 H new ATOM 0 HD3 LYS A 21 74.748 8.474 -9.477 1.00 1.81 H new ATOM 0 HE2 LYS A 21 73.347 10.440 -10.407 1.00 2.52 H new ATOM 0 HE3 LYS A 21 73.772 11.337 -8.963 1.00 2.52 H new ATOM 0 HZ1 LYS A 21 75.416 11.695 -10.733 1.00 3.32 H new ATOM 0 HZ2 LYS A 21 76.135 10.896 -9.418 1.00 3.32 H new ATOM 0 HZ3 LYS A 21 75.723 10.027 -10.817 1.00 3.32 H new ATOM 347 N ALA A 22 70.378 6.262 -9.978 1.00 0.78 N ATOM 348 CA ALA A 22 69.300 6.498 -10.980 1.00 0.87 C ATOM 349 C ALA A 22 67.964 5.988 -10.441 1.00 0.81 C ATOM 350 O ALA A 22 66.950 6.645 -10.550 1.00 0.83 O ATOM 351 CB ALA A 22 69.721 5.703 -12.215 1.00 0.97 C ATOM 0 H ALA A 22 71.053 5.539 -10.228 1.00 0.78 H new ATOM 0 HA ALA A 22 69.170 7.556 -11.206 1.00 0.87 H new ATOM 0 HB1 ALA A 22 68.975 5.827 -13.000 1.00 0.97 H new ATOM 0 HB2 ALA A 22 70.685 6.067 -12.571 1.00 0.97 H new ATOM 0 HB3 ALA A 22 69.804 4.647 -11.957 1.00 0.97 H new ATOM 357 N ALA A 23 67.956 4.820 -9.857 1.00 0.80 N ATOM 358 CA ALA A 23 66.684 4.270 -9.308 1.00 0.81 C ATOM 359 C ALA A 23 66.232 5.099 -8.104 1.00 0.74 C ATOM 360 O ALA A 23 65.108 5.555 -8.039 1.00 0.77 O ATOM 361 CB ALA A 23 67.021 2.841 -8.880 1.00 0.89 C ATOM 0 H ALA A 23 68.775 4.224 -9.737 1.00 0.80 H new ATOM 0 HA ALA A 23 65.873 4.295 -10.036 1.00 0.81 H new ATOM 0 HB1 ALA A 23 66.132 2.367 -8.464 1.00 0.89 H new ATOM 0 HB2 ALA A 23 67.364 2.273 -9.745 1.00 0.89 H new ATOM 0 HB3 ALA A 23 67.808 2.863 -8.126 1.00 0.89 H new ATOM 367 N PHE A 24 67.101 5.300 -7.151 1.00 0.71 N ATOM 368 CA PHE A 24 66.722 6.102 -5.955 1.00 0.72 C ATOM 369 C PHE A 24 65.967 7.365 -6.383 1.00 0.71 C ATOM 370 O PHE A 24 65.033 7.790 -5.733 1.00 0.73 O ATOM 371 CB PHE A 24 68.049 6.469 -5.291 1.00 0.82 C ATOM 372 CG PHE A 24 67.812 7.516 -4.229 1.00 1.04 C ATOM 373 CD1 PHE A 24 67.564 8.844 -4.596 1.00 1.51 C ATOM 374 CD2 PHE A 24 67.838 7.158 -2.875 1.00 1.81 C ATOM 375 CE1 PHE A 24 67.344 9.814 -3.611 1.00 1.88 C ATOM 376 CE2 PHE A 24 67.618 8.128 -1.890 1.00 2.09 C ATOM 377 CZ PHE A 24 67.372 9.455 -2.258 1.00 1.85 C ATOM 0 H PHE A 24 68.057 4.943 -7.150 1.00 0.71 H new ATOM 0 HA PHE A 24 66.065 5.554 -5.279 1.00 0.72 H new ATOM 0 HB2 PHE A 24 68.502 5.583 -4.847 1.00 0.82 H new ATOM 0 HB3 PHE A 24 68.749 6.845 -6.037 1.00 0.82 H new ATOM 0 HD1 PHE A 24 67.542 9.120 -5.640 1.00 1.51 H new ATOM 0 HD2 PHE A 24 68.028 6.133 -2.591 1.00 1.81 H new ATOM 0 HE1 PHE A 24 67.153 10.838 -3.894 1.00 1.88 H new ATOM 0 HE2 PHE A 24 67.638 7.852 -0.846 1.00 2.09 H new ATOM 0 HZ PHE A 24 67.204 10.203 -1.498 1.00 1.85 H new ATOM 387 N ASP A 25 66.364 7.968 -7.471 1.00 0.81 N ATOM 388 CA ASP A 25 65.667 9.204 -7.934 1.00 0.97 C ATOM 389 C ASP A 25 64.272 8.861 -8.468 1.00 1.04 C ATOM 390 O ASP A 25 63.444 9.729 -8.665 1.00 1.23 O ATOM 391 CB ASP A 25 66.548 9.761 -9.052 1.00 1.18 C ATOM 392 CG ASP A 25 67.488 10.824 -8.479 1.00 1.57 C ATOM 393 OD1 ASP A 25 67.426 11.060 -7.284 1.00 2.18 O ATOM 394 OD2 ASP A 25 68.254 11.383 -9.247 1.00 1.98 O ATOM 0 H ASP A 25 67.139 7.660 -8.058 1.00 0.81 H new ATOM 0 HA ASP A 25 65.528 9.924 -7.128 1.00 0.97 H new ATOM 0 HB2 ASP A 25 67.126 8.957 -9.509 1.00 1.18 H new ATOM 0 HB3 ASP A 25 65.928 10.194 -9.837 1.00 1.18 H new ATOM 399 N ILE A 26 64.004 7.605 -8.705 1.00 0.99 N ATOM 400 CA ILE A 26 62.665 7.211 -9.226 1.00 1.18 C ATOM 401 C ILE A 26 61.649 7.144 -8.084 1.00 1.09 C ATOM 402 O ILE A 26 60.477 7.407 -8.266 1.00 1.23 O ATOM 403 CB ILE A 26 62.872 5.825 -9.834 1.00 1.38 C ATOM 404 CG1 ILE A 26 64.069 5.859 -10.785 1.00 1.55 C ATOM 405 CG2 ILE A 26 61.621 5.419 -10.610 1.00 1.60 C ATOM 406 CD1 ILE A 26 63.761 6.784 -11.963 1.00 1.61 C ATOM 0 H ILE A 26 64.656 6.834 -8.560 1.00 0.99 H new ATOM 0 HA ILE A 26 62.280 7.926 -9.953 1.00 1.18 H new ATOM 0 HB ILE A 26 63.059 5.104 -9.038 1.00 1.38 H new ATOM 0 HG12 ILE A 26 64.956 6.209 -10.257 1.00 1.55 H new ATOM 0 HG13 ILE A 26 64.288 4.854 -11.146 1.00 1.55 H new ATOM 0 HG21 ILE A 26 61.767 4.430 -11.044 1.00 1.60 H new ATOM 0 HG22 ILE A 26 60.766 5.396 -9.935 1.00 1.60 H new ATOM 0 HG23 ILE A 26 61.436 6.141 -11.405 1.00 1.60 H new ATOM 0 HD11 ILE A 26 64.615 6.807 -12.640 1.00 1.61 H new ATOM 0 HD12 ILE A 26 62.885 6.415 -12.496 1.00 1.61 H new ATOM 0 HD13 ILE A 26 63.563 7.790 -11.593 1.00 1.61 H new ATOM 418 N PHE A 27 62.086 6.785 -6.909 1.00 0.94 N ATOM 419 CA PHE A 27 61.143 6.693 -5.758 1.00 0.95 C ATOM 420 C PHE A 27 60.931 8.078 -5.140 1.00 0.79 C ATOM 421 O PHE A 27 59.865 8.393 -4.652 1.00 0.87 O ATOM 422 CB PHE A 27 61.820 5.751 -4.756 1.00 1.05 C ATOM 423 CG PHE A 27 62.523 4.632 -5.494 1.00 1.28 C ATOM 424 CD1 PHE A 27 61.809 3.829 -6.393 1.00 1.97 C ATOM 425 CD2 PHE A 27 63.887 4.400 -5.280 1.00 1.67 C ATOM 426 CE1 PHE A 27 62.461 2.796 -7.078 1.00 2.24 C ATOM 427 CE2 PHE A 27 64.539 3.367 -5.965 1.00 1.91 C ATOM 428 CZ PHE A 27 63.826 2.565 -6.863 1.00 1.91 C ATOM 0 H PHE A 27 63.056 6.551 -6.695 1.00 0.94 H new ATOM 0 HA PHE A 27 60.162 6.324 -6.057 1.00 0.95 H new ATOM 0 HB2 PHE A 27 62.537 6.305 -4.150 1.00 1.05 H new ATOM 0 HB3 PHE A 27 61.077 5.338 -4.073 1.00 1.05 H new ATOM 0 HD1 PHE A 27 60.756 4.006 -6.558 1.00 1.97 H new ATOM 0 HD2 PHE A 27 64.437 5.018 -4.586 1.00 1.67 H new ATOM 0 HE1 PHE A 27 61.911 2.177 -7.772 1.00 2.24 H new ATOM 0 HE2 PHE A 27 65.591 3.190 -5.800 1.00 1.91 H new ATOM 0 HZ PHE A 27 64.328 1.768 -7.391 1.00 1.91 H new ATOM 438 N VAL A 28 61.941 8.907 -5.156 1.00 0.76 N ATOM 439 CA VAL A 28 61.799 10.269 -4.572 1.00 0.78 C ATOM 440 C VAL A 28 61.191 11.227 -5.602 1.00 0.97 C ATOM 441 O VAL A 28 61.186 12.427 -5.419 1.00 1.39 O ATOM 442 CB VAL A 28 63.226 10.689 -4.219 1.00 0.77 C ATOM 443 CG1 VAL A 28 63.938 9.535 -3.511 1.00 1.33 C ATOM 444 CG2 VAL A 28 63.987 11.049 -5.495 1.00 1.34 C ATOM 0 H VAL A 28 62.859 8.698 -5.549 1.00 0.76 H new ATOM 0 HA VAL A 28 61.140 10.285 -3.704 1.00 0.78 H new ATOM 0 HB VAL A 28 63.193 11.557 -3.560 1.00 0.77 H new ATOM 0 HG11 VAL A 28 64.955 9.835 -3.259 1.00 1.33 H new ATOM 0 HG12 VAL A 28 63.399 9.280 -2.599 1.00 1.33 H new ATOM 0 HG13 VAL A 28 63.968 8.667 -4.170 1.00 1.33 H new ATOM 0 HG21 VAL A 28 65.004 11.348 -5.240 1.00 1.34 H new ATOM 0 HG22 VAL A 28 64.018 10.183 -6.156 1.00 1.34 H new ATOM 0 HG23 VAL A 28 63.482 11.873 -5.999 1.00 1.34 H new ATOM 454 N LEU A 29 60.688 10.699 -6.684 1.00 1.11 N ATOM 455 CA LEU A 29 60.083 11.570 -7.737 1.00 1.39 C ATOM 456 C LEU A 29 58.835 12.291 -7.204 1.00 1.56 C ATOM 457 O LEU A 29 57.749 12.153 -7.728 1.00 1.98 O ATOM 458 CB LEU A 29 59.736 10.615 -8.892 1.00 1.45 C ATOM 459 CG LEU A 29 58.459 9.809 -8.596 1.00 1.71 C ATOM 460 CD1 LEU A 29 58.399 8.608 -9.539 1.00 2.28 C ATOM 461 CD2 LEU A 29 58.461 9.301 -7.150 1.00 2.41 C ATOM 0 H LEU A 29 60.669 9.700 -6.887 1.00 1.11 H new ATOM 0 HA LEU A 29 60.763 12.359 -8.060 1.00 1.39 H new ATOM 0 HB2 LEU A 29 59.601 11.187 -9.810 1.00 1.45 H new ATOM 0 HB3 LEU A 29 60.568 9.931 -9.062 1.00 1.45 H new ATOM 0 HG LEU A 29 57.595 10.457 -8.742 1.00 1.71 H new ATOM 0 HD11 LEU A 29 57.497 8.031 -9.336 1.00 2.28 H new ATOM 0 HD12 LEU A 29 58.382 8.957 -10.572 1.00 2.28 H new ATOM 0 HD13 LEU A 29 59.275 7.979 -9.383 1.00 2.28 H new ATOM 0 HD21 LEU A 29 57.549 8.734 -6.962 1.00 2.41 H new ATOM 0 HD22 LEU A 29 59.327 8.659 -6.991 1.00 2.41 H new ATOM 0 HD23 LEU A 29 58.508 10.149 -6.467 1.00 2.41 H new ATOM 473 N GLY A 30 58.984 13.071 -6.169 1.00 1.92 N ATOM 474 CA GLY A 30 57.810 13.802 -5.612 1.00 2.16 C ATOM 475 C GLY A 30 57.792 13.675 -4.087 1.00 1.95 C ATOM 476 O GLY A 30 56.908 14.183 -3.425 1.00 2.01 O ATOM 0 H GLY A 30 59.867 13.234 -5.685 1.00 1.92 H new ATOM 0 HA2 GLY A 30 57.856 14.853 -5.897 1.00 2.16 H new ATOM 0 HA3 GLY A 30 56.888 13.398 -6.030 1.00 2.16 H new ATOM 480 N ALA A 31 58.757 13.000 -3.521 1.00 1.94 N ATOM 481 CA ALA A 31 58.787 12.844 -2.039 1.00 1.87 C ATOM 482 C ALA A 31 58.661 14.210 -1.358 1.00 2.03 C ATOM 483 O ALA A 31 58.437 15.217 -2.000 1.00 2.28 O ATOM 484 CB ALA A 31 60.147 12.217 -1.736 1.00 1.50 C ATOM 0 H ALA A 31 59.524 12.551 -4.021 1.00 1.94 H new ATOM 0 HA ALA A 31 57.964 12.231 -1.672 1.00 1.87 H new ATOM 0 HB1 ALA A 31 60.248 12.069 -0.661 1.00 1.50 H new ATOM 0 HB2 ALA A 31 60.226 11.256 -2.244 1.00 1.50 H new ATOM 0 HB3 ALA A 31 60.939 12.878 -2.087 1.00 1.50 H new ATOM 490 N GLU A 32 58.806 14.251 -0.063 1.00 2.22 N ATOM 491 CA GLU A 32 58.692 15.552 0.660 1.00 2.52 C ATOM 492 C GLU A 32 60.046 16.271 0.682 1.00 2.19 C ATOM 493 O GLU A 32 60.113 17.479 0.788 1.00 2.44 O ATOM 494 CB GLU A 32 58.257 15.177 2.077 1.00 3.02 C ATOM 495 CG GLU A 32 57.085 14.196 2.009 1.00 3.65 C ATOM 496 CD GLU A 32 56.661 13.807 3.427 1.00 4.03 C ATOM 497 OE1 GLU A 32 57.508 13.336 4.168 1.00 4.40 O ATOM 498 OE2 GLU A 32 55.498 13.986 3.746 1.00 4.34 O ATOM 0 H GLU A 32 58.998 13.442 0.527 1.00 2.22 H new ATOM 0 HA GLU A 32 57.985 16.230 0.182 1.00 2.52 H new ATOM 0 HB2 GLU A 32 59.090 14.728 2.617 1.00 3.02 H new ATOM 0 HB3 GLU A 32 57.965 16.071 2.628 1.00 3.02 H new ATOM 0 HG2 GLU A 32 56.247 14.650 1.479 1.00 3.65 H new ATOM 0 HG3 GLU A 32 57.373 13.307 1.448 1.00 3.65 H new ATOM 505 N ASP A 33 61.124 15.540 0.584 1.00 1.88 N ATOM 506 CA ASP A 33 62.467 16.191 0.603 1.00 1.82 C ATOM 507 C ASP A 33 63.443 15.431 -0.301 1.00 1.49 C ATOM 508 O ASP A 33 64.638 15.647 -0.257 1.00 1.70 O ATOM 509 CB ASP A 33 62.923 16.121 2.060 1.00 2.02 C ATOM 510 CG ASP A 33 62.645 14.724 2.618 1.00 2.43 C ATOM 511 OD1 ASP A 33 61.553 14.517 3.121 1.00 2.79 O ATOM 512 OD2 ASP A 33 63.527 13.885 2.531 1.00 2.98 O ATOM 0 H ASP A 33 61.134 14.524 0.492 1.00 1.88 H new ATOM 0 HA ASP A 33 62.430 17.216 0.235 1.00 1.82 H new ATOM 0 HB2 ASP A 33 63.987 16.346 2.130 1.00 2.02 H new ATOM 0 HB3 ASP A 33 62.399 16.871 2.652 1.00 2.02 H new ATOM 517 N GLY A 34 62.947 14.546 -1.122 1.00 1.25 N ATOM 518 CA GLY A 34 63.851 13.780 -2.025 1.00 1.06 C ATOM 519 C GLY A 34 64.361 12.529 -1.305 1.00 0.97 C ATOM 520 O GLY A 34 65.548 12.350 -1.116 1.00 1.19 O ATOM 0 H GLY A 34 61.956 14.321 -1.206 1.00 1.25 H new ATOM 0 HA2 GLY A 34 63.319 13.497 -2.933 1.00 1.06 H new ATOM 0 HA3 GLY A 34 64.691 14.404 -2.329 1.00 1.06 H new ATOM 524 N CYS A 35 63.474 11.658 -0.905 1.00 0.83 N ATOM 525 CA CYS A 35 63.911 10.417 -0.202 1.00 0.79 C ATOM 526 C CYS A 35 63.024 9.240 -0.615 1.00 0.72 C ATOM 527 O CYS A 35 62.088 9.393 -1.373 1.00 0.75 O ATOM 528 CB CYS A 35 63.744 10.721 1.287 1.00 0.83 C ATOM 529 SG CYS A 35 65.267 11.462 1.927 1.00 1.87 S ATOM 0 H CYS A 35 62.467 11.752 -1.034 1.00 0.83 H new ATOM 0 HA CYS A 35 64.938 10.143 -0.445 1.00 0.79 H new ATOM 0 HB2 CYS A 35 62.905 11.400 1.438 1.00 0.83 H new ATOM 0 HB3 CYS A 35 63.515 9.805 1.833 1.00 0.83 H new ATOM 0 HG CYS A 35 65.022 12.670 2.340 1.00 1.87 H new ATOM 535 N ILE A 36 63.310 8.066 -0.121 1.00 0.68 N ATOM 536 CA ILE A 36 62.478 6.881 -0.489 1.00 0.69 C ATOM 537 C ILE A 36 61.838 6.287 0.771 1.00 0.78 C ATOM 538 O ILE A 36 62.399 5.423 1.416 1.00 0.91 O ATOM 539 CB ILE A 36 63.446 5.873 -1.127 1.00 0.66 C ATOM 540 CG1 ILE A 36 64.555 6.608 -1.889 1.00 0.65 C ATOM 541 CG2 ILE A 36 62.679 4.984 -2.107 1.00 0.65 C ATOM 542 CD1 ILE A 36 65.553 5.589 -2.440 1.00 0.76 C ATOM 0 H ILE A 36 64.081 7.875 0.519 1.00 0.68 H new ATOM 0 HA ILE A 36 61.671 7.143 -1.173 1.00 0.69 H new ATOM 0 HB ILE A 36 63.892 5.268 -0.338 1.00 0.66 H new ATOM 0 HG12 ILE A 36 64.127 7.191 -2.704 1.00 0.65 H new ATOM 0 HG13 ILE A 36 65.063 7.310 -1.227 1.00 0.65 H new ATOM 0 HG21 ILE A 36 63.364 4.268 -2.561 1.00 0.65 H new ATOM 0 HG22 ILE A 36 61.894 4.448 -1.574 1.00 0.65 H new ATOM 0 HG23 ILE A 36 62.232 5.602 -2.885 1.00 0.65 H new ATOM 0 HD11 ILE A 36 66.342 6.109 -2.982 1.00 0.76 H new ATOM 0 HD12 ILE A 36 65.990 5.025 -1.616 1.00 0.76 H new ATOM 0 HD13 ILE A 36 65.039 4.905 -3.115 1.00 0.76 H new ATOM 554 N SER A 37 60.670 6.749 1.129 1.00 0.79 N ATOM 555 CA SER A 37 59.998 6.219 2.350 1.00 0.91 C ATOM 556 C SER A 37 59.668 4.734 2.179 1.00 0.85 C ATOM 557 O SER A 37 59.796 4.178 1.106 1.00 0.92 O ATOM 558 CB SER A 37 58.716 7.039 2.484 1.00 1.09 C ATOM 559 OG SER A 37 59.053 8.399 2.729 1.00 1.94 O ATOM 0 H SER A 37 60.152 7.471 0.628 1.00 0.79 H new ATOM 0 HA SER A 37 60.631 6.301 3.233 1.00 0.91 H new ATOM 0 HB2 SER A 37 58.122 6.958 1.574 1.00 1.09 H new ATOM 0 HB3 SER A 37 58.106 6.651 3.299 1.00 1.09 H new ATOM 0 HG SER A 37 58.233 8.929 2.814 1.00 1.94 H new ATOM 565 N THR A 38 59.245 4.090 3.231 1.00 0.88 N ATOM 566 CA THR A 38 58.906 2.642 3.135 1.00 1.02 C ATOM 567 C THR A 38 57.658 2.449 2.270 1.00 1.13 C ATOM 568 O THR A 38 57.584 1.548 1.460 1.00 1.48 O ATOM 569 CB THR A 38 58.633 2.201 4.574 1.00 1.12 C ATOM 570 OG1 THR A 38 57.361 2.685 4.983 1.00 1.47 O ATOM 571 CG2 THR A 38 59.715 2.765 5.497 1.00 1.25 C ATOM 0 H THR A 38 59.119 4.504 4.155 1.00 0.88 H new ATOM 0 HA THR A 38 59.706 2.061 2.676 1.00 1.02 H new ATOM 0 HB THR A 38 58.643 1.112 4.628 1.00 1.12 H new ATOM 0 HG1 THR A 38 57.184 2.402 5.904 1.00 1.47 H new ATOM 0 HG21 THR A 38 59.519 2.450 6.522 1.00 1.25 H new ATOM 0 HG22 THR A 38 60.691 2.394 5.183 1.00 1.25 H new ATOM 0 HG23 THR A 38 59.707 3.854 5.444 1.00 1.25 H new ATOM 579 N LYS A 39 56.675 3.293 2.437 1.00 1.09 N ATOM 580 CA LYS A 39 55.430 3.160 1.626 1.00 1.33 C ATOM 581 C LYS A 39 55.774 2.882 0.160 1.00 1.20 C ATOM 582 O LYS A 39 55.027 2.241 -0.550 1.00 1.45 O ATOM 583 CB LYS A 39 54.721 4.509 1.766 1.00 1.57 C ATOM 584 CG LYS A 39 55.697 5.639 1.431 1.00 2.27 C ATOM 585 CD LYS A 39 55.215 6.940 2.078 1.00 2.86 C ATOM 586 CE LYS A 39 53.977 7.452 1.338 1.00 3.52 C ATOM 587 NZ LYS A 39 52.821 6.964 2.139 1.00 4.37 N ATOM 0 H LYS A 39 56.680 4.068 3.100 1.00 1.09 H new ATOM 0 HA LYS A 39 54.805 2.333 1.964 1.00 1.33 H new ATOM 0 HB2 LYS A 39 53.860 4.549 1.099 1.00 1.57 H new ATOM 0 HB3 LYS A 39 54.344 4.630 2.782 1.00 1.57 H new ATOM 0 HG2 LYS A 39 56.695 5.390 1.791 1.00 2.27 H new ATOM 0 HG3 LYS A 39 55.769 5.763 0.350 1.00 2.27 H new ATOM 0 HD2 LYS A 39 54.979 6.770 3.129 1.00 2.86 H new ATOM 0 HD3 LYS A 39 56.006 7.689 2.046 1.00 2.86 H new ATOM 0 HE2 LYS A 39 53.979 8.540 1.270 1.00 3.52 H new ATOM 0 HE3 LYS A 39 53.940 7.069 0.318 1.00 3.52 H new ATOM 0 HZ1 LYS A 39 52.233 6.337 1.554 1.00 4.37 H new ATOM 0 HZ2 LYS A 39 53.169 6.439 2.967 1.00 4.37 H new ATOM 0 HZ3 LYS A 39 52.252 7.774 2.457 1.00 4.37 H new ATOM 601 N GLU A 40 56.898 3.362 -0.301 1.00 0.96 N ATOM 602 CA GLU A 40 57.280 3.124 -1.723 1.00 0.95 C ATOM 603 C GLU A 40 58.289 1.974 -1.823 1.00 0.84 C ATOM 604 O GLU A 40 58.359 1.288 -2.822 1.00 0.95 O ATOM 605 CB GLU A 40 57.917 4.434 -2.187 1.00 1.08 C ATOM 606 CG GLU A 40 56.933 5.192 -3.080 1.00 1.33 C ATOM 607 CD GLU A 40 57.584 6.489 -3.566 1.00 1.85 C ATOM 608 OE1 GLU A 40 58.290 6.438 -4.559 1.00 1.99 O ATOM 609 OE2 GLU A 40 57.363 7.510 -2.936 1.00 2.70 O ATOM 0 H GLU A 40 57.566 3.907 0.244 1.00 0.96 H new ATOM 0 HA GLU A 40 56.423 2.845 -2.335 1.00 0.95 H new ATOM 0 HB2 GLU A 40 58.187 5.045 -1.325 1.00 1.08 H new ATOM 0 HB3 GLU A 40 58.837 4.229 -2.734 1.00 1.08 H new ATOM 0 HG2 GLU A 40 56.647 4.574 -3.931 1.00 1.33 H new ATOM 0 HG3 GLU A 40 56.020 5.415 -2.527 1.00 1.33 H new ATOM 616 N LEU A 41 59.071 1.765 -0.798 1.00 0.81 N ATOM 617 CA LEU A 41 60.078 0.663 -0.837 1.00 0.75 C ATOM 618 C LEU A 41 59.476 -0.589 -1.481 1.00 0.77 C ATOM 619 O LEU A 41 60.036 -1.156 -2.397 1.00 0.77 O ATOM 620 CB LEU A 41 60.434 0.395 0.625 1.00 0.82 C ATOM 621 CG LEU A 41 61.843 -0.193 0.705 1.00 0.89 C ATOM 622 CD1 LEU A 41 61.899 -1.498 -0.090 1.00 1.10 C ATOM 623 CD2 LEU A 41 62.844 0.805 0.117 1.00 1.20 C ATOM 0 H LEU A 41 59.057 2.309 0.065 1.00 0.81 H new ATOM 0 HA LEU A 41 60.954 0.931 -1.427 1.00 0.75 H new ATOM 0 HB2 LEU A 41 60.381 1.320 1.199 1.00 0.82 H new ATOM 0 HB3 LEU A 41 59.714 -0.295 1.065 1.00 0.82 H new ATOM 0 HG LEU A 41 62.095 -0.392 1.747 1.00 0.89 H new ATOM 0 HD11 LEU A 41 62.904 -1.916 -0.032 1.00 1.10 H new ATOM 0 HD12 LEU A 41 61.186 -2.209 0.327 1.00 1.10 H new ATOM 0 HD13 LEU A 41 61.648 -1.300 -1.132 1.00 1.10 H new ATOM 0 HD21 LEU A 41 63.849 0.388 0.173 1.00 1.20 H new ATOM 0 HD22 LEU A 41 62.591 1.003 -0.925 1.00 1.20 H new ATOM 0 HD23 LEU A 41 62.805 1.736 0.683 1.00 1.20 H new ATOM 635 N GLY A 42 58.340 -1.025 -1.009 1.00 0.88 N ATOM 636 CA GLY A 42 57.708 -2.238 -1.598 1.00 1.02 C ATOM 637 C GLY A 42 57.780 -2.156 -3.122 1.00 0.99 C ATOM 638 O GLY A 42 58.461 -2.933 -3.763 1.00 1.11 O ATOM 0 H GLY A 42 57.823 -0.594 -0.242 1.00 0.88 H new ATOM 0 HA2 GLY A 42 58.218 -3.135 -1.246 1.00 1.02 H new ATOM 0 HA3 GLY A 42 56.670 -2.314 -1.275 1.00 1.02 H new ATOM 642 N LYS A 43 57.090 -1.217 -3.711 1.00 0.91 N ATOM 643 CA LYS A 43 57.130 -1.088 -5.194 1.00 1.00 C ATOM 644 C LYS A 43 58.575 -0.902 -5.662 1.00 0.84 C ATOM 645 O LYS A 43 58.951 -1.329 -6.736 1.00 0.89 O ATOM 646 CB LYS A 43 56.296 0.154 -5.509 1.00 1.12 C ATOM 647 CG LYS A 43 54.816 -0.228 -5.572 1.00 1.32 C ATOM 648 CD LYS A 43 54.053 0.816 -6.389 1.00 1.85 C ATOM 649 CE LYS A 43 54.035 2.144 -5.629 1.00 2.24 C ATOM 650 NZ LYS A 43 53.384 3.109 -6.559 1.00 2.80 N ATOM 0 H LYS A 43 56.502 -0.536 -3.230 1.00 0.91 H new ATOM 0 HA LYS A 43 56.742 -1.972 -5.699 1.00 1.00 H new ATOM 0 HB2 LYS A 43 56.454 0.915 -4.744 1.00 1.12 H new ATOM 0 HB3 LYS A 43 56.612 0.586 -6.459 1.00 1.12 H new ATOM 0 HG2 LYS A 43 54.703 -1.213 -6.025 1.00 1.32 H new ATOM 0 HG3 LYS A 43 54.403 -0.290 -4.565 1.00 1.32 H new ATOM 0 HD2 LYS A 43 54.525 0.948 -7.362 1.00 1.85 H new ATOM 0 HD3 LYS A 43 53.034 0.476 -6.573 1.00 1.85 H new ATOM 0 HE2 LYS A 43 53.478 2.058 -4.696 1.00 2.24 H new ATOM 0 HE3 LYS A 43 55.044 2.465 -5.370 1.00 2.24 H new ATOM 0 HZ1 LYS A 43 53.334 4.045 -6.109 1.00 2.80 H new ATOM 0 HZ2 LYS A 43 53.940 3.175 -7.436 1.00 2.80 H new ATOM 0 HZ3 LYS A 43 52.423 2.781 -6.783 1.00 2.80 H new ATOM 664 N VAL A 44 59.392 -0.274 -4.859 1.00 0.75 N ATOM 665 CA VAL A 44 60.814 -0.069 -5.256 1.00 0.68 C ATOM 666 C VAL A 44 61.542 -1.415 -5.305 1.00 0.68 C ATOM 667 O VAL A 44 62.206 -1.737 -6.270 1.00 0.76 O ATOM 668 CB VAL A 44 61.409 0.818 -4.162 1.00 0.72 C ATOM 669 CG1 VAL A 44 62.899 1.037 -4.437 1.00 1.10 C ATOM 670 CG2 VAL A 44 60.690 2.168 -4.153 1.00 1.70 C ATOM 0 H VAL A 44 59.136 0.105 -3.947 1.00 0.75 H new ATOM 0 HA VAL A 44 60.907 0.385 -6.243 1.00 0.68 H new ATOM 0 HB VAL A 44 61.285 0.333 -3.194 1.00 0.72 H new ATOM 0 HG11 VAL A 44 63.324 1.669 -3.657 1.00 1.10 H new ATOM 0 HG12 VAL A 44 63.413 0.076 -4.445 1.00 1.10 H new ATOM 0 HG13 VAL A 44 63.023 1.522 -5.405 1.00 1.10 H new ATOM 0 HG21 VAL A 44 61.114 2.801 -3.373 1.00 1.70 H new ATOM 0 HG22 VAL A 44 60.814 2.653 -5.121 1.00 1.70 H new ATOM 0 HG23 VAL A 44 59.629 2.014 -3.958 1.00 1.70 H new ATOM 680 N MET A 45 61.420 -2.203 -4.272 1.00 0.79 N ATOM 681 CA MET A 45 62.103 -3.527 -4.259 1.00 0.99 C ATOM 682 C MET A 45 61.449 -4.465 -5.277 1.00 1.03 C ATOM 683 O MET A 45 62.038 -5.435 -5.711 1.00 1.16 O ATOM 684 CB MET A 45 61.913 -4.060 -2.839 1.00 1.26 C ATOM 685 CG MET A 45 63.112 -3.657 -1.978 1.00 1.54 C ATOM 686 SD MET A 45 64.451 -4.853 -2.212 1.00 2.11 S ATOM 687 CE MET A 45 65.473 -3.838 -3.308 1.00 1.74 C ATOM 0 H MET A 45 60.877 -1.987 -3.436 1.00 0.79 H new ATOM 0 HA MET A 45 63.157 -3.451 -4.525 1.00 0.99 H new ATOM 0 HB2 MET A 45 60.993 -3.662 -2.410 1.00 1.26 H new ATOM 0 HB3 MET A 45 61.813 -5.145 -2.857 1.00 1.26 H new ATOM 0 HG2 MET A 45 63.450 -2.658 -2.252 1.00 1.54 H new ATOM 0 HG3 MET A 45 62.823 -3.619 -0.928 1.00 1.54 H new ATOM 0 HE1 MET A 45 66.525 -3.978 -3.058 1.00 1.74 H new ATOM 0 HE2 MET A 45 65.303 -4.136 -4.343 1.00 1.74 H new ATOM 0 HE3 MET A 45 65.207 -2.788 -3.184 1.00 1.74 H new ATOM 697 N ARG A 46 60.235 -4.182 -5.661 1.00 1.05 N ATOM 698 CA ARG A 46 59.544 -5.056 -6.651 1.00 1.22 C ATOM 699 C ARG A 46 60.199 -4.912 -8.026 1.00 1.26 C ATOM 700 O ARG A 46 60.508 -5.886 -8.684 1.00 1.51 O ATOM 701 CB ARG A 46 58.104 -4.547 -6.690 1.00 1.28 C ATOM 702 CG ARG A 46 57.227 -5.429 -5.799 1.00 1.46 C ATOM 703 CD ARG A 46 55.990 -4.641 -5.363 1.00 1.98 C ATOM 704 NE ARG A 46 55.225 -5.576 -4.491 1.00 2.34 N ATOM 705 CZ ARG A 46 54.692 -6.652 -5.000 1.00 2.82 C ATOM 706 NH1 ARG A 46 55.444 -7.680 -5.287 1.00 3.34 N ATOM 707 NH2 ARG A 46 53.407 -6.702 -5.220 1.00 3.26 N ATOM 0 H ARG A 46 59.692 -3.384 -5.332 1.00 1.05 H new ATOM 0 HA ARG A 46 59.597 -6.111 -6.380 1.00 1.22 H new ATOM 0 HB2 ARG A 46 58.063 -3.513 -6.349 1.00 1.28 H new ATOM 0 HB3 ARG A 46 57.730 -4.560 -7.714 1.00 1.28 H new ATOM 0 HG2 ARG A 46 56.928 -6.327 -6.339 1.00 1.46 H new ATOM 0 HG3 ARG A 46 57.790 -5.756 -4.925 1.00 1.46 H new ATOM 0 HD2 ARG A 46 56.269 -3.736 -4.823 1.00 1.98 H new ATOM 0 HD3 ARG A 46 55.397 -4.329 -6.223 1.00 1.98 H new ATOM 0 HE ARG A 46 55.118 -5.375 -3.497 1.00 2.34 H new ATOM 0 HH11 ARG A 46 56.448 -7.642 -5.113 1.00 3.34 H new ATOM 0 HH12 ARG A 46 55.027 -8.522 -5.685 1.00 3.34 H new ATOM 0 HH21 ARG A 46 52.819 -5.900 -4.994 1.00 3.26 H new ATOM 0 HH22 ARG A 46 52.990 -7.543 -5.618 1.00 3.26 H new ATOM 721 N MET A 47 60.416 -3.703 -8.465 1.00 1.11 N ATOM 722 CA MET A 47 61.054 -3.496 -9.796 1.00 1.26 C ATOM 723 C MET A 47 62.568 -3.698 -9.688 1.00 1.19 C ATOM 724 O MET A 47 63.199 -4.230 -10.580 1.00 1.31 O ATOM 725 CB MET A 47 60.728 -2.051 -10.174 1.00 1.28 C ATOM 726 CG MET A 47 61.399 -1.096 -9.184 1.00 1.46 C ATOM 727 SD MET A 47 60.532 0.492 -9.197 1.00 1.99 S ATOM 728 CE MET A 47 61.692 1.371 -10.272 1.00 2.19 C ATOM 0 H MET A 47 60.179 -2.849 -7.960 1.00 1.11 H new ATOM 0 HA MET A 47 60.691 -4.201 -10.544 1.00 1.26 H new ATOM 0 HB2 MET A 47 61.074 -1.843 -11.187 1.00 1.28 H new ATOM 0 HB3 MET A 47 59.649 -1.898 -10.168 1.00 1.28 H new ATOM 0 HG2 MET A 47 61.382 -1.524 -8.181 1.00 1.46 H new ATOM 0 HG3 MET A 47 62.446 -0.953 -9.452 1.00 1.46 H new ATOM 0 HE1 MET A 47 61.216 2.270 -10.663 1.00 2.19 H new ATOM 0 HE2 MET A 47 62.578 1.649 -9.701 1.00 2.19 H new ATOM 0 HE3 MET A 47 61.982 0.724 -11.100 1.00 2.19 H new ATOM 738 N LEU A 48 63.156 -3.283 -8.598 1.00 1.09 N ATOM 739 CA LEU A 48 64.627 -3.457 -8.432 1.00 1.18 C ATOM 740 C LEU A 48 65.021 -4.907 -8.719 1.00 1.51 C ATOM 741 O LEU A 48 66.141 -5.195 -9.092 1.00 1.89 O ATOM 742 CB LEU A 48 64.905 -3.108 -6.970 1.00 1.18 C ATOM 743 CG LEU A 48 65.158 -1.604 -6.840 1.00 1.35 C ATOM 744 CD1 LEU A 48 65.254 -1.231 -5.359 1.00 2.05 C ATOM 745 CD2 LEU A 48 66.471 -1.247 -7.541 1.00 1.70 C ATOM 0 H LEU A 48 62.681 -2.831 -7.816 1.00 1.09 H new ATOM 0 HA LEU A 48 65.197 -2.829 -9.117 1.00 1.18 H new ATOM 0 HB2 LEU A 48 64.058 -3.400 -6.349 1.00 1.18 H new ATOM 0 HB3 LEU A 48 65.770 -3.665 -6.611 1.00 1.18 H new ATOM 0 HG LEU A 48 64.337 -1.055 -7.302 1.00 1.35 H new ATOM 0 HD11 LEU A 48 65.434 -0.160 -5.264 1.00 2.05 H new ATOM 0 HD12 LEU A 48 64.321 -1.488 -4.858 1.00 2.05 H new ATOM 0 HD13 LEU A 48 66.076 -1.779 -4.898 1.00 2.05 H new ATOM 0 HD21 LEU A 48 66.653 -0.176 -7.449 1.00 1.70 H new ATOM 0 HD22 LEU A 48 67.291 -1.795 -7.078 1.00 1.70 H new ATOM 0 HD23 LEU A 48 66.405 -1.515 -8.595 1.00 1.70 H new ATOM 757 N GLY A 49 64.108 -5.823 -8.545 1.00 1.56 N ATOM 758 CA GLY A 49 64.429 -7.255 -8.805 1.00 1.97 C ATOM 759 C GLY A 49 64.226 -8.064 -7.522 1.00 1.69 C ATOM 760 O GLY A 49 64.725 -9.164 -7.386 1.00 1.87 O ATOM 0 H GLY A 49 63.154 -5.642 -8.234 1.00 1.56 H new ATOM 0 HA2 GLY A 49 63.790 -7.644 -9.598 1.00 1.97 H new ATOM 0 HA3 GLY A 49 65.459 -7.351 -9.149 1.00 1.97 H new ATOM 764 N GLN A 50 63.501 -7.528 -6.579 1.00 1.38 N ATOM 765 CA GLN A 50 63.271 -8.267 -5.304 1.00 1.26 C ATOM 766 C GLN A 50 61.771 -8.450 -5.057 1.00 1.19 C ATOM 767 O GLN A 50 60.943 -7.945 -5.788 1.00 1.25 O ATOM 768 CB GLN A 50 63.886 -7.383 -4.220 1.00 1.39 C ATOM 769 CG GLN A 50 65.341 -7.076 -4.577 1.00 1.69 C ATOM 770 CD GLN A 50 66.230 -8.245 -4.149 1.00 2.12 C ATOM 771 OE1 GLN A 50 65.779 -9.371 -4.077 1.00 2.58 O ATOM 772 NE2 GLN A 50 67.482 -8.023 -3.856 1.00 2.76 N ATOM 0 H GLN A 50 63.058 -6.611 -6.635 1.00 1.38 H new ATOM 0 HA GLN A 50 63.713 -9.263 -5.321 1.00 1.26 H new ATOM 0 HB2 GLN A 50 63.320 -6.456 -4.127 1.00 1.39 H new ATOM 0 HB3 GLN A 50 63.836 -7.886 -3.254 1.00 1.39 H new ATOM 0 HG2 GLN A 50 65.435 -6.908 -5.650 1.00 1.69 H new ATOM 0 HG3 GLN A 50 65.663 -6.160 -4.081 1.00 1.69 H new ATOM 0 HE21 GLN A 50 67.860 -7.078 -3.917 1.00 2.76 H new ATOM 0 HE22 GLN A 50 68.083 -8.795 -3.566 1.00 2.76 H new ATOM 781 N ASN A 51 61.417 -9.170 -4.027 1.00 1.22 N ATOM 782 CA ASN A 51 59.973 -9.387 -3.725 1.00 1.29 C ATOM 783 C ASN A 51 59.772 -9.539 -2.214 1.00 1.25 C ATOM 784 O ASN A 51 59.329 -10.569 -1.745 1.00 1.41 O ATOM 785 CB ASN A 51 59.605 -10.683 -4.449 1.00 1.54 C ATOM 786 CG ASN A 51 58.258 -10.511 -5.152 1.00 1.88 C ATOM 787 OD1 ASN A 51 58.118 -10.842 -6.312 1.00 2.25 O ATOM 788 ND2 ASN A 51 57.252 -10.002 -4.493 1.00 2.57 N ATOM 0 H ASN A 51 62.067 -9.618 -3.381 1.00 1.22 H new ATOM 0 HA ASN A 51 59.351 -8.552 -4.049 1.00 1.29 H new ATOM 0 HB2 ASN A 51 60.376 -10.937 -5.176 1.00 1.54 H new ATOM 0 HB3 ASN A 51 59.553 -11.507 -3.738 1.00 1.54 H new ATOM 0 HD21 ASN A 51 56.349 -9.883 -4.953 1.00 2.57 H new ATOM 0 HD22 ASN A 51 57.369 -9.724 -3.519 1.00 2.57 H new ATOM 795 N PRO A 52 60.111 -8.499 -1.505 1.00 1.15 N ATOM 796 CA PRO A 52 59.975 -8.503 -0.027 1.00 1.20 C ATOM 797 C PRO A 52 58.501 -8.410 0.381 1.00 1.33 C ATOM 798 O PRO A 52 57.670 -7.932 -0.365 1.00 1.45 O ATOM 799 CB PRO A 52 60.736 -7.252 0.404 1.00 1.19 C ATOM 800 CG PRO A 52 60.702 -6.349 -0.787 1.00 1.20 C ATOM 801 CD PRO A 52 60.648 -7.230 -2.008 1.00 1.14 C ATOM 0 HA PRO A 52 60.358 -9.413 0.434 1.00 1.20 H new ATOM 0 HB2 PRO A 52 60.267 -6.783 1.269 1.00 1.19 H new ATOM 0 HB3 PRO A 52 61.761 -7.492 0.688 1.00 1.19 H new ATOM 0 HG2 PRO A 52 59.834 -5.692 -0.747 1.00 1.20 H new ATOM 0 HG3 PRO A 52 61.585 -5.710 -0.812 1.00 1.20 H new ATOM 0 HD2 PRO A 52 60.008 -6.804 -2.780 1.00 1.14 H new ATOM 0 HD3 PRO A 52 61.636 -7.361 -2.450 1.00 1.14 H new ATOM 809 N THR A 53 58.174 -8.859 1.562 1.00 1.39 N ATOM 810 CA THR A 53 56.757 -8.793 2.019 1.00 1.58 C ATOM 811 C THR A 53 56.463 -7.411 2.612 1.00 1.47 C ATOM 812 O THR A 53 57.362 -6.618 2.812 1.00 1.27 O ATOM 813 CB THR A 53 56.634 -9.876 3.092 1.00 1.77 C ATOM 814 OG1 THR A 53 57.911 -10.113 3.671 1.00 1.69 O ATOM 815 CG2 THR A 53 56.108 -11.166 2.460 1.00 1.97 C ATOM 0 H THR A 53 58.827 -9.269 2.230 1.00 1.39 H new ATOM 0 HA THR A 53 56.050 -8.949 1.204 1.00 1.58 H new ATOM 0 HB THR A 53 55.940 -9.546 3.865 1.00 1.77 H new ATOM 0 HG1 THR A 53 57.834 -10.806 4.360 1.00 1.69 H new ATOM 0 HG21 THR A 53 56.021 -11.937 3.226 1.00 1.97 H new ATOM 0 HG22 THR A 53 55.129 -10.982 2.018 1.00 1.97 H new ATOM 0 HG23 THR A 53 56.799 -11.500 1.686 1.00 1.97 H new ATOM 823 N PRO A 54 55.208 -7.171 2.876 1.00 1.64 N ATOM 824 CA PRO A 54 54.787 -5.871 3.453 1.00 1.63 C ATOM 825 C PRO A 54 55.215 -5.775 4.920 1.00 1.55 C ATOM 826 O PRO A 54 55.454 -4.703 5.438 1.00 1.47 O ATOM 827 CB PRO A 54 53.266 -5.899 3.331 1.00 1.92 C ATOM 828 CG PRO A 54 52.911 -7.351 3.295 1.00 2.08 C ATOM 829 CD PRO A 54 54.072 -8.076 2.666 1.00 1.93 C ATOM 0 HA PRO A 54 55.233 -5.014 2.949 1.00 1.63 H new ATOM 0 HB2 PRO A 54 52.792 -5.397 4.175 1.00 1.92 H new ATOM 0 HB3 PRO A 54 52.932 -5.388 2.428 1.00 1.92 H new ATOM 0 HG2 PRO A 54 52.722 -7.726 4.301 1.00 2.08 H new ATOM 0 HG3 PRO A 54 52.000 -7.510 2.719 1.00 2.08 H new ATOM 0 HD2 PRO A 54 54.240 -9.045 3.136 1.00 1.93 H new ATOM 0 HD3 PRO A 54 53.900 -8.262 1.606 1.00 1.93 H new ATOM 837 N GLU A 55 55.314 -6.889 5.592 1.00 1.61 N ATOM 838 CA GLU A 55 55.728 -6.860 7.025 1.00 1.58 C ATOM 839 C GLU A 55 57.250 -6.731 7.131 1.00 1.42 C ATOM 840 O GLU A 55 57.765 -6.008 7.960 1.00 1.36 O ATOM 841 CB GLU A 55 55.261 -8.198 7.600 1.00 1.74 C ATOM 842 CG GLU A 55 54.223 -7.949 8.695 1.00 2.16 C ATOM 843 CD GLU A 55 53.108 -8.990 8.589 1.00 2.56 C ATOM 844 OE1 GLU A 55 53.196 -9.836 7.714 1.00 2.83 O ATOM 845 OE2 GLU A 55 52.184 -8.923 9.383 1.00 3.10 O ATOM 0 H GLU A 55 55.127 -7.817 5.212 1.00 1.61 H new ATOM 0 HA GLU A 55 55.299 -6.015 7.563 1.00 1.58 H new ATOM 0 HB2 GLU A 55 54.831 -8.815 6.811 1.00 1.74 H new ATOM 0 HB3 GLU A 55 56.110 -8.747 8.007 1.00 1.74 H new ATOM 0 HG2 GLU A 55 54.694 -8.004 9.676 1.00 2.16 H new ATOM 0 HG3 GLU A 55 53.809 -6.946 8.596 1.00 2.16 H new ATOM 852 N GLU A 56 57.975 -7.423 6.295 1.00 1.38 N ATOM 853 CA GLU A 56 59.461 -7.336 6.347 1.00 1.26 C ATOM 854 C GLU A 56 59.922 -5.928 5.959 1.00 1.14 C ATOM 855 O GLU A 56 60.879 -5.407 6.497 1.00 1.07 O ATOM 856 CB GLU A 56 59.955 -8.362 5.327 1.00 1.32 C ATOM 857 CG GLU A 56 60.376 -9.643 6.050 1.00 2.10 C ATOM 858 CD GLU A 56 61.460 -9.317 7.079 1.00 2.79 C ATOM 859 OE1 GLU A 56 61.886 -8.174 7.120 1.00 3.18 O ATOM 860 OE2 GLU A 56 61.847 -10.215 7.807 1.00 3.40 O ATOM 0 H GLU A 56 57.602 -8.045 5.578 1.00 1.38 H new ATOM 0 HA GLU A 56 59.851 -7.534 7.345 1.00 1.26 H new ATOM 0 HB2 GLU A 56 59.167 -8.581 4.606 1.00 1.32 H new ATOM 0 HB3 GLU A 56 60.797 -7.956 4.766 1.00 1.32 H new ATOM 0 HG2 GLU A 56 59.515 -10.094 6.544 1.00 2.10 H new ATOM 0 HG3 GLU A 56 60.750 -10.372 5.331 1.00 2.10 H new ATOM 867 N LEU A 57 59.247 -5.308 5.029 1.00 1.17 N ATOM 868 CA LEU A 57 59.647 -3.934 4.607 1.00 1.13 C ATOM 869 C LEU A 57 59.906 -3.056 5.835 1.00 1.06 C ATOM 870 O LEU A 57 61.032 -2.725 6.145 1.00 1.02 O ATOM 871 CB LEU A 57 58.458 -3.405 3.804 1.00 1.24 C ATOM 872 CG LEU A 57 58.660 -3.729 2.322 1.00 1.41 C ATOM 873 CD1 LEU A 57 57.313 -3.687 1.600 1.00 1.93 C ATOM 874 CD2 LEU A 57 59.603 -2.696 1.701 1.00 1.87 C ATOM 0 H LEU A 57 58.437 -5.693 4.543 1.00 1.17 H new ATOM 0 HA LEU A 57 60.566 -3.932 4.021 1.00 1.13 H new ATOM 0 HB2 LEU A 57 57.533 -3.856 4.163 1.00 1.24 H new ATOM 0 HB3 LEU A 57 58.362 -2.328 3.942 1.00 1.24 H new ATOM 0 HG LEU A 57 59.092 -4.725 2.224 1.00 1.41 H new ATOM 0 HD11 LEU A 57 57.458 -3.918 0.545 1.00 1.93 H new ATOM 0 HD12 LEU A 57 56.640 -4.421 2.043 1.00 1.93 H new ATOM 0 HD13 LEU A 57 56.879 -2.692 1.697 1.00 1.93 H new ATOM 0 HD21 LEU A 57 59.749 -2.925 0.645 1.00 1.87 H new ATOM 0 HD22 LEU A 57 59.169 -1.701 1.800 1.00 1.87 H new ATOM 0 HD23 LEU A 57 60.564 -2.726 2.214 1.00 1.87 H new ATOM 886 N GLN A 58 58.871 -2.674 6.535 1.00 1.09 N ATOM 887 CA GLN A 58 59.064 -1.817 7.741 1.00 1.08 C ATOM 888 C GLN A 58 60.181 -2.387 8.621 1.00 1.04 C ATOM 889 O GLN A 58 61.060 -1.675 9.064 1.00 1.05 O ATOM 890 CB GLN A 58 57.725 -1.861 8.479 1.00 1.15 C ATOM 891 CG GLN A 58 57.586 -0.619 9.363 1.00 1.39 C ATOM 892 CD GLN A 58 58.869 -0.418 10.172 1.00 1.62 C ATOM 893 OE1 GLN A 58 59.109 -1.118 11.136 1.00 2.20 O ATOM 894 NE2 GLN A 58 59.709 0.516 9.818 1.00 1.88 N ATOM 0 H GLN A 58 57.903 -2.917 6.325 1.00 1.09 H new ATOM 0 HA GLN A 58 59.352 -0.798 7.481 1.00 1.08 H new ATOM 0 HB2 GLN A 58 56.905 -1.904 7.763 1.00 1.15 H new ATOM 0 HB3 GLN A 58 57.663 -2.763 9.088 1.00 1.15 H new ATOM 0 HG2 GLN A 58 57.392 0.259 8.746 1.00 1.39 H new ATOM 0 HG3 GLN A 58 56.735 -0.732 10.034 1.00 1.39 H new ATOM 0 HE21 GLN A 58 59.507 1.103 9.009 1.00 1.88 H new ATOM 0 HE22 GLN A 58 60.567 0.659 10.350 1.00 1.88 H new ATOM 903 N GLU A 59 60.152 -3.667 8.877 1.00 1.07 N ATOM 904 CA GLU A 59 61.211 -4.281 9.726 1.00 1.09 C ATOM 905 C GLU A 59 62.594 -4.017 9.124 1.00 1.07 C ATOM 906 O GLU A 59 63.445 -3.407 9.742 1.00 1.08 O ATOM 907 CB GLU A 59 60.904 -5.780 9.727 1.00 1.17 C ATOM 908 CG GLU A 59 59.762 -6.068 10.704 1.00 1.28 C ATOM 909 CD GLU A 59 59.991 -7.425 11.373 1.00 1.84 C ATOM 910 OE1 GLU A 59 60.703 -8.233 10.800 1.00 2.48 O ATOM 911 OE2 GLU A 59 59.448 -7.634 12.446 1.00 2.18 O ATOM 0 H GLU A 59 59.441 -4.313 8.535 1.00 1.07 H new ATOM 0 HA GLU A 59 61.220 -3.867 10.734 1.00 1.09 H new ATOM 0 HB2 GLU A 59 60.629 -6.106 8.724 1.00 1.17 H new ATOM 0 HB3 GLU A 59 61.792 -6.343 10.013 1.00 1.17 H new ATOM 0 HG2 GLU A 59 59.709 -5.283 11.459 1.00 1.28 H new ATOM 0 HG3 GLU A 59 58.809 -6.068 10.176 1.00 1.28 H new ATOM 918 N MET A 60 62.827 -4.472 7.923 1.00 1.08 N ATOM 919 CA MET A 60 64.155 -4.245 7.284 1.00 1.09 C ATOM 920 C MET A 60 64.504 -2.754 7.299 1.00 1.10 C ATOM 921 O MET A 60 65.653 -2.377 7.417 1.00 1.47 O ATOM 922 CB MET A 60 63.997 -4.746 5.847 1.00 1.09 C ATOM 923 CG MET A 60 64.998 -5.874 5.588 1.00 1.42 C ATOM 924 SD MET A 60 64.351 -6.971 4.301 1.00 1.89 S ATOM 925 CE MET A 60 65.330 -8.430 4.734 1.00 1.71 C ATOM 0 H MET A 60 62.156 -4.991 7.357 1.00 1.08 H new ATOM 0 HA MET A 60 64.958 -4.763 7.809 1.00 1.09 H new ATOM 0 HB2 MET A 60 62.980 -5.103 5.685 1.00 1.09 H new ATOM 0 HB3 MET A 60 64.164 -3.929 5.145 1.00 1.09 H new ATOM 0 HG2 MET A 60 65.957 -5.459 5.279 1.00 1.42 H new ATOM 0 HG3 MET A 60 65.174 -6.436 6.505 1.00 1.42 H new ATOM 0 HE1 MET A 60 65.412 -9.084 3.866 1.00 1.71 H new ATOM 0 HE2 MET A 60 66.326 -8.119 5.050 1.00 1.71 H new ATOM 0 HE3 MET A 60 64.842 -8.967 5.548 1.00 1.71 H new ATOM 935 N ILE A 61 63.522 -1.903 7.183 1.00 0.91 N ATOM 936 CA ILE A 61 63.801 -0.437 7.194 1.00 0.95 C ATOM 937 C ILE A 61 63.867 0.074 8.637 1.00 0.94 C ATOM 938 O ILE A 61 64.176 1.223 8.884 1.00 1.06 O ATOM 939 CB ILE A 61 62.626 0.198 6.451 1.00 1.03 C ATOM 940 CG1 ILE A 61 62.808 -0.001 4.944 1.00 1.35 C ATOM 941 CG2 ILE A 61 62.571 1.697 6.760 1.00 1.55 C ATOM 942 CD1 ILE A 61 61.449 0.101 4.249 1.00 1.56 C ATOM 0 H ILE A 61 62.540 -2.158 7.081 1.00 0.91 H new ATOM 0 HA ILE A 61 64.755 -0.193 6.726 1.00 0.95 H new ATOM 0 HB ILE A 61 61.698 -0.274 6.774 1.00 1.03 H new ATOM 0 HG12 ILE A 61 63.489 0.751 4.547 1.00 1.35 H new ATOM 0 HG13 ILE A 61 63.258 -0.974 4.746 1.00 1.35 H new ATOM 0 HG21 ILE A 61 61.732 2.147 6.229 1.00 1.55 H new ATOM 0 HG22 ILE A 61 62.442 1.843 7.832 1.00 1.55 H new ATOM 0 HG23 ILE A 61 63.499 2.169 6.439 1.00 1.55 H new ATOM 0 HD11 ILE A 61 61.578 -0.041 3.176 1.00 1.56 H new ATOM 0 HD12 ILE A 61 60.782 -0.668 4.639 1.00 1.56 H new ATOM 0 HD13 ILE A 61 61.018 1.084 4.436 1.00 1.56 H new ATOM 954 N ASP A 62 63.581 -0.771 9.590 1.00 1.09 N ATOM 955 CA ASP A 62 63.628 -0.331 11.014 1.00 1.09 C ATOM 956 C ASP A 62 64.984 -0.684 11.629 1.00 1.11 C ATOM 957 O ASP A 62 65.484 0.009 12.494 1.00 1.24 O ATOM 958 CB ASP A 62 62.506 -1.104 11.706 1.00 1.22 C ATOM 959 CG ASP A 62 62.166 -0.430 13.037 1.00 1.40 C ATOM 960 OD1 ASP A 62 62.123 0.788 13.067 1.00 1.91 O ATOM 961 OD2 ASP A 62 61.957 -1.145 14.003 1.00 1.87 O ATOM 0 H ASP A 62 63.317 -1.746 9.445 1.00 1.09 H new ATOM 0 HA ASP A 62 63.502 0.747 11.119 1.00 1.09 H new ATOM 0 HB2 ASP A 62 61.624 -1.135 11.067 1.00 1.22 H new ATOM 0 HB3 ASP A 62 62.813 -2.136 11.877 1.00 1.22 H new ATOM 966 N GLU A 63 65.584 -1.755 11.189 1.00 1.18 N ATOM 967 CA GLU A 63 66.908 -2.150 11.749 1.00 1.31 C ATOM 968 C GLU A 63 68.034 -1.497 10.944 1.00 1.18 C ATOM 969 O GLU A 63 69.199 -1.644 11.257 1.00 1.41 O ATOM 970 CB GLU A 63 66.960 -3.671 11.606 1.00 1.50 C ATOM 971 CG GLU A 63 67.075 -4.040 10.125 1.00 1.93 C ATOM 972 CD GLU A 63 67.327 -5.543 9.990 1.00 1.91 C ATOM 973 OE1 GLU A 63 68.416 -5.974 10.333 1.00 2.24 O ATOM 974 OE2 GLU A 63 66.428 -6.238 9.545 1.00 2.33 O ATOM 0 H GLU A 63 65.216 -2.374 10.467 1.00 1.18 H new ATOM 0 HA GLU A 63 67.031 -1.834 12.785 1.00 1.31 H new ATOM 0 HB2 GLU A 63 67.811 -4.070 12.158 1.00 1.50 H new ATOM 0 HB3 GLU A 63 66.063 -4.118 12.035 1.00 1.50 H new ATOM 0 HG2 GLU A 63 66.161 -3.765 9.599 1.00 1.93 H new ATOM 0 HG3 GLU A 63 67.889 -3.481 9.662 1.00 1.93 H new ATOM 981 N VAL A 64 67.697 -0.780 9.907 1.00 0.93 N ATOM 982 CA VAL A 64 68.750 -0.122 9.083 1.00 0.92 C ATOM 983 C VAL A 64 68.677 1.403 9.246 1.00 0.95 C ATOM 984 O VAL A 64 69.681 2.085 9.247 1.00 1.37 O ATOM 985 CB VAL A 64 68.449 -0.557 7.639 1.00 0.91 C ATOM 986 CG1 VAL A 64 67.526 0.453 6.949 1.00 1.66 C ATOM 987 CG2 VAL A 64 69.761 -0.658 6.860 1.00 1.51 C ATOM 0 H VAL A 64 66.739 -0.622 9.595 1.00 0.93 H new ATOM 0 HA VAL A 64 69.759 -0.408 9.380 1.00 0.92 H new ATOM 0 HB VAL A 64 67.950 -1.526 7.662 1.00 0.91 H new ATOM 0 HG11 VAL A 64 67.326 0.125 5.929 1.00 1.66 H new ATOM 0 HG12 VAL A 64 66.587 0.522 7.498 1.00 1.66 H new ATOM 0 HG13 VAL A 64 68.007 1.431 6.928 1.00 1.66 H new ATOM 0 HG21 VAL A 64 69.553 -0.966 5.835 1.00 1.51 H new ATOM 0 HG22 VAL A 64 70.256 0.313 6.853 1.00 1.51 H new ATOM 0 HG23 VAL A 64 70.411 -1.393 7.335 1.00 1.51 H new ATOM 997 N ASP A 65 67.494 1.938 9.389 1.00 0.96 N ATOM 998 CA ASP A 65 67.357 3.413 9.557 1.00 1.02 C ATOM 999 C ASP A 65 68.116 3.870 10.806 1.00 1.06 C ATOM 1000 O ASP A 65 68.214 3.151 11.781 1.00 1.22 O ATOM 1001 CB ASP A 65 65.856 3.654 9.720 1.00 1.24 C ATOM 1002 CG ASP A 65 65.560 5.150 9.605 1.00 1.68 C ATOM 1003 OD1 ASP A 65 66.502 5.924 9.625 1.00 2.50 O ATOM 1004 OD2 ASP A 65 64.394 5.497 9.499 1.00 1.96 O ATOM 0 H ASP A 65 66.617 1.417 9.397 1.00 0.96 H new ATOM 0 HA ASP A 65 67.768 3.968 8.714 1.00 1.02 H new ATOM 0 HB2 ASP A 65 65.304 3.104 8.957 1.00 1.24 H new ATOM 0 HB3 ASP A 65 65.521 3.280 10.687 1.00 1.24 H new ATOM 1009 N GLU A 66 68.657 5.057 10.785 1.00 1.15 N ATOM 1010 CA GLU A 66 69.413 5.550 11.973 1.00 1.37 C ATOM 1011 C GLU A 66 68.894 6.924 12.408 1.00 1.34 C ATOM 1012 O GLU A 66 68.934 7.273 13.571 1.00 1.62 O ATOM 1013 CB GLU A 66 70.864 5.650 11.502 1.00 1.74 C ATOM 1014 CG GLU A 66 71.796 5.653 12.715 1.00 1.95 C ATOM 1015 CD GLU A 66 71.720 4.298 13.421 1.00 2.73 C ATOM 1016 OE1 GLU A 66 70.924 3.476 12.998 1.00 3.12 O ATOM 1017 OE2 GLU A 66 72.459 4.107 14.373 1.00 3.39 O ATOM 0 H GLU A 66 68.609 5.706 9.999 1.00 1.15 H new ATOM 0 HA GLU A 66 69.305 4.888 12.832 1.00 1.37 H new ATOM 0 HB2 GLU A 66 71.104 4.811 10.848 1.00 1.74 H new ATOM 0 HB3 GLU A 66 71.006 6.560 10.919 1.00 1.74 H new ATOM 0 HG2 GLU A 66 72.820 5.854 12.400 1.00 1.95 H new ATOM 0 HG3 GLU A 66 71.512 6.450 13.403 1.00 1.95 H new ATOM 1024 N ASP A 67 68.412 7.708 11.483 1.00 1.42 N ATOM 1025 CA ASP A 67 67.896 9.060 11.848 1.00 1.67 C ATOM 1026 C ASP A 67 66.462 8.960 12.373 1.00 1.70 C ATOM 1027 O ASP A 67 65.811 9.955 12.620 1.00 2.12 O ATOM 1028 CB ASP A 67 67.935 9.863 10.546 1.00 2.50 C ATOM 1029 CG ASP A 67 67.002 9.216 9.521 1.00 3.17 C ATOM 1030 OD1 ASP A 67 66.357 8.241 9.868 1.00 3.45 O ATOM 1031 OD2 ASP A 67 66.949 9.707 8.405 1.00 3.83 O ATOM 0 H ASP A 67 68.353 7.473 10.492 1.00 1.42 H new ATOM 0 HA ASP A 67 68.488 9.527 12.635 1.00 1.67 H new ATOM 0 HB2 ASP A 67 67.630 10.893 10.732 1.00 2.50 H new ATOM 0 HB3 ASP A 67 68.953 9.897 10.157 1.00 2.50 H new ATOM 1036 N GLY A 68 65.963 7.767 12.543 1.00 1.77 N ATOM 1037 CA GLY A 68 64.572 7.609 13.051 1.00 2.43 C ATOM 1038 C GLY A 68 63.648 8.582 12.317 1.00 2.01 C ATOM 1039 O GLY A 68 62.771 9.184 12.905 1.00 2.65 O ATOM 0 H GLY A 68 66.458 6.896 12.352 1.00 1.77 H new ATOM 0 HA2 GLY A 68 64.232 6.584 12.900 1.00 2.43 H new ATOM 0 HA3 GLY A 68 64.541 7.800 14.124 1.00 2.43 H new ATOM 1043 N SER A 69 63.836 8.741 11.035 1.00 1.59 N ATOM 1044 CA SER A 69 62.966 9.675 10.265 1.00 1.99 C ATOM 1045 C SER A 69 61.810 8.904 9.621 1.00 1.42 C ATOM 1046 O SER A 69 60.746 9.441 9.389 1.00 1.97 O ATOM 1047 CB SER A 69 63.876 10.271 9.192 1.00 2.89 C ATOM 1048 OG SER A 69 64.281 9.243 8.297 1.00 3.53 O ATOM 0 H SER A 69 64.554 8.265 10.488 1.00 1.59 H new ATOM 0 HA SER A 69 62.524 10.446 10.896 1.00 1.99 H new ATOM 0 HB2 SER A 69 63.351 11.056 8.648 1.00 2.89 H new ATOM 0 HB3 SER A 69 64.749 10.732 9.654 1.00 2.89 H new ATOM 0 HG SER A 69 64.034 9.490 7.382 1.00 3.53 H new ATOM 1054 N GLY A 70 62.013 7.647 9.333 1.00 1.23 N ATOM 1055 CA GLY A 70 60.927 6.842 8.707 1.00 1.51 C ATOM 1056 C GLY A 70 61.188 6.702 7.206 1.00 1.28 C ATOM 1057 O GLY A 70 60.494 5.990 6.509 1.00 1.42 O ATOM 0 H GLY A 70 62.883 7.144 9.504 1.00 1.23 H new ATOM 0 HA2 GLY A 70 60.878 5.857 9.171 1.00 1.51 H new ATOM 0 HA3 GLY A 70 59.963 7.322 8.875 1.00 1.51 H new ATOM 1061 N THR A 71 62.186 7.376 6.701 1.00 1.12 N ATOM 1062 CA THR A 71 62.488 7.279 5.243 1.00 0.98 C ATOM 1063 C THR A 71 63.848 6.611 5.028 1.00 0.88 C ATOM 1064 O THR A 71 64.655 6.520 5.932 1.00 0.92 O ATOM 1065 CB THR A 71 62.518 8.725 4.747 1.00 1.11 C ATOM 1066 OG1 THR A 71 63.604 9.411 5.355 1.00 1.83 O ATOM 1067 CG2 THR A 71 61.205 9.418 5.114 1.00 1.34 C ATOM 0 H THR A 71 62.804 7.988 7.233 1.00 1.12 H new ATOM 0 HA THR A 71 61.751 6.680 4.708 1.00 0.98 H new ATOM 0 HB THR A 71 62.642 8.736 3.664 1.00 1.11 H new ATOM 0 HG1 THR A 71 63.625 10.338 5.037 1.00 1.83 H new ATOM 0 HG21 THR A 71 61.226 10.449 4.760 1.00 1.34 H new ATOM 0 HG22 THR A 71 60.373 8.891 4.647 1.00 1.34 H new ATOM 0 HG23 THR A 71 61.079 9.408 6.197 1.00 1.34 H new ATOM 1075 N VAL A 72 64.106 6.141 3.839 1.00 0.83 N ATOM 1076 CA VAL A 72 65.413 5.478 3.566 1.00 0.76 C ATOM 1077 C VAL A 72 66.253 6.337 2.618 1.00 0.68 C ATOM 1078 O VAL A 72 65.992 6.410 1.434 1.00 0.72 O ATOM 1079 CB VAL A 72 65.048 4.149 2.909 1.00 0.79 C ATOM 1080 CG1 VAL A 72 66.302 3.285 2.786 1.00 0.87 C ATOM 1081 CG2 VAL A 72 64.010 3.423 3.767 1.00 1.02 C ATOM 0 H VAL A 72 63.468 6.187 3.044 1.00 0.83 H new ATOM 0 HA VAL A 72 66.005 5.337 4.470 1.00 0.76 H new ATOM 0 HB VAL A 72 64.633 4.334 1.918 1.00 0.79 H new ATOM 0 HG11 VAL A 72 66.045 2.335 2.317 1.00 0.87 H new ATOM 0 HG12 VAL A 72 67.042 3.802 2.175 1.00 0.87 H new ATOM 0 HG13 VAL A 72 66.715 3.100 3.778 1.00 0.87 H new ATOM 0 HG21 VAL A 72 63.749 2.474 3.298 1.00 1.02 H new ATOM 0 HG22 VAL A 72 64.424 3.236 4.758 1.00 1.02 H new ATOM 0 HG23 VAL A 72 63.116 4.041 3.857 1.00 1.02 H new ATOM 1091 N ASP A 73 67.260 6.990 3.130 1.00 0.72 N ATOM 1092 CA ASP A 73 68.116 7.845 2.258 1.00 0.76 C ATOM 1093 C ASP A 73 69.264 7.020 1.671 1.00 0.83 C ATOM 1094 O ASP A 73 69.492 5.892 2.058 1.00 1.49 O ATOM 1095 CB ASP A 73 68.660 8.936 3.180 1.00 0.98 C ATOM 1096 CG ASP A 73 69.559 9.880 2.379 1.00 1.30 C ATOM 1097 OD1 ASP A 73 69.070 10.465 1.427 1.00 1.99 O ATOM 1098 OD2 ASP A 73 70.721 10.002 2.732 1.00 1.89 O ATOM 0 H ASP A 73 67.527 6.969 4.114 1.00 0.72 H new ATOM 0 HA ASP A 73 67.560 8.261 1.418 1.00 0.76 H new ATOM 0 HB2 ASP A 73 67.837 9.493 3.627 1.00 0.98 H new ATOM 0 HB3 ASP A 73 69.223 8.488 3.999 1.00 0.98 H new ATOM 1103 N PHE A 74 69.990 7.575 0.739 1.00 0.67 N ATOM 1104 CA PHE A 74 71.123 6.823 0.130 1.00 0.64 C ATOM 1105 C PHE A 74 71.961 6.155 1.224 1.00 0.73 C ATOM 1106 O PHE A 74 72.493 5.078 1.042 1.00 0.87 O ATOM 1107 CB PHE A 74 71.947 7.878 -0.608 1.00 0.79 C ATOM 1108 CG PHE A 74 72.465 7.296 -1.902 1.00 0.86 C ATOM 1109 CD1 PHE A 74 71.619 7.197 -3.013 1.00 1.33 C ATOM 1110 CD2 PHE A 74 73.790 6.855 -1.990 1.00 1.68 C ATOM 1111 CE1 PHE A 74 72.098 6.656 -4.212 1.00 1.45 C ATOM 1112 CE2 PHE A 74 74.270 6.313 -3.189 1.00 1.78 C ATOM 1113 CZ PHE A 74 73.423 6.214 -4.299 1.00 1.20 C ATOM 0 H PHE A 74 69.847 8.516 0.373 1.00 0.67 H new ATOM 0 HA PHE A 74 70.783 6.032 -0.538 1.00 0.64 H new ATOM 0 HB2 PHE A 74 71.335 8.757 -0.811 1.00 0.79 H new ATOM 0 HB3 PHE A 74 72.779 8.206 0.015 1.00 0.79 H new ATOM 0 HD1 PHE A 74 70.597 7.538 -2.945 1.00 1.33 H new ATOM 0 HD2 PHE A 74 74.443 6.933 -1.133 1.00 1.68 H new ATOM 0 HE1 PHE A 74 71.446 6.580 -5.069 1.00 1.45 H new ATOM 0 HE2 PHE A 74 75.292 5.972 -3.257 1.00 1.78 H new ATOM 0 HZ PHE A 74 73.792 5.796 -5.224 1.00 1.20 H new ATOM 1123 N ASP A 75 72.083 6.788 2.358 1.00 0.94 N ATOM 1124 CA ASP A 75 72.887 6.193 3.462 1.00 1.11 C ATOM 1125 C ASP A 75 72.204 4.933 4.001 1.00 0.90 C ATOM 1126 O ASP A 75 72.832 3.913 4.201 1.00 0.94 O ATOM 1127 CB ASP A 75 72.938 7.277 4.540 1.00 1.45 C ATOM 1128 CG ASP A 75 74.084 6.982 5.509 1.00 2.16 C ATOM 1129 OD1 ASP A 75 74.692 5.933 5.375 1.00 2.66 O ATOM 1130 OD2 ASP A 75 74.334 7.811 6.369 1.00 2.78 O ATOM 0 H ASP A 75 71.660 7.692 2.568 1.00 0.94 H new ATOM 0 HA ASP A 75 73.882 5.895 3.132 1.00 1.11 H new ATOM 0 HB2 ASP A 75 73.080 8.255 4.080 1.00 1.45 H new ATOM 0 HB3 ASP A 75 71.992 7.312 5.080 1.00 1.45 H new ATOM 1135 N GLU A 76 70.922 4.994 4.239 1.00 0.81 N ATOM 1136 CA GLU A 76 70.204 3.797 4.765 1.00 0.76 C ATOM 1137 C GLU A 76 69.784 2.880 3.612 1.00 0.62 C ATOM 1138 O GLU A 76 69.878 1.671 3.702 1.00 0.61 O ATOM 1139 CB GLU A 76 68.973 4.356 5.481 1.00 0.93 C ATOM 1140 CG GLU A 76 69.411 5.115 6.736 1.00 1.09 C ATOM 1141 CD GLU A 76 68.295 6.065 7.174 1.00 1.59 C ATOM 1142 OE1 GLU A 76 67.160 5.622 7.242 1.00 2.25 O ATOM 1143 OE2 GLU A 76 68.594 7.219 7.435 1.00 1.93 O ATOM 0 H GLU A 76 70.341 5.819 4.092 1.00 0.81 H new ATOM 0 HA GLU A 76 70.829 3.202 5.431 1.00 0.76 H new ATOM 0 HB2 GLU A 76 68.423 5.021 4.815 1.00 0.93 H new ATOM 0 HB3 GLU A 76 68.297 3.545 5.751 1.00 0.93 H new ATOM 0 HG2 GLU A 76 69.640 4.412 7.537 1.00 1.09 H new ATOM 0 HG3 GLU A 76 70.323 5.677 6.534 1.00 1.09 H new ATOM 1150 N PHE A 77 69.322 3.444 2.532 1.00 0.59 N ATOM 1151 CA PHE A 77 68.895 2.607 1.372 1.00 0.57 C ATOM 1152 C PHE A 77 69.964 1.559 1.052 1.00 0.59 C ATOM 1153 O PHE A 77 69.751 0.373 1.208 1.00 0.71 O ATOM 1154 CB PHE A 77 68.743 3.592 0.213 1.00 0.62 C ATOM 1155 CG PHE A 77 68.082 2.902 -0.956 1.00 0.72 C ATOM 1156 CD1 PHE A 77 66.719 2.588 -0.904 1.00 1.51 C ATOM 1157 CD2 PHE A 77 68.832 2.577 -2.092 1.00 1.42 C ATOM 1158 CE1 PHE A 77 66.105 1.951 -1.989 1.00 1.76 C ATOM 1159 CE2 PHE A 77 68.219 1.939 -3.176 1.00 1.60 C ATOM 1160 CZ PHE A 77 66.856 1.626 -3.125 1.00 1.37 C ATOM 0 H PHE A 77 69.221 4.450 2.400 1.00 0.59 H new ATOM 0 HA PHE A 77 67.971 2.064 1.571 1.00 0.57 H new ATOM 0 HB2 PHE A 77 68.147 4.449 0.527 1.00 0.62 H new ATOM 0 HB3 PHE A 77 69.720 3.975 -0.083 1.00 0.62 H new ATOM 0 HD1 PHE A 77 66.141 2.837 -0.027 1.00 1.51 H new ATOM 0 HD2 PHE A 77 69.884 2.819 -2.132 1.00 1.42 H new ATOM 0 HE1 PHE A 77 65.053 1.710 -1.950 1.00 1.76 H new ATOM 0 HE2 PHE A 77 68.798 1.688 -4.052 1.00 1.60 H new ATOM 0 HZ PHE A 77 66.383 1.134 -3.962 1.00 1.37 H new ATOM 1170 N LEU A 78 71.111 1.987 0.602 1.00 0.57 N ATOM 1171 CA LEU A 78 72.195 1.018 0.269 1.00 0.62 C ATOM 1172 C LEU A 78 72.381 0.013 1.410 1.00 0.61 C ATOM 1173 O LEU A 78 72.471 -1.179 1.192 1.00 0.68 O ATOM 1174 CB LEU A 78 73.450 1.874 0.100 1.00 0.66 C ATOM 1175 CG LEU A 78 73.650 2.206 -1.379 1.00 0.73 C ATOM 1176 CD1 LEU A 78 74.967 2.964 -1.558 1.00 1.10 C ATOM 1177 CD2 LEU A 78 73.694 0.910 -2.190 1.00 1.34 C ATOM 0 H LEU A 78 71.346 2.968 0.450 1.00 0.57 H new ATOM 0 HA LEU A 78 71.970 0.440 -0.627 1.00 0.62 H new ATOM 0 HB2 LEU A 78 73.357 2.792 0.680 1.00 0.66 H new ATOM 0 HB3 LEU A 78 74.320 1.341 0.484 1.00 0.66 H new ATOM 0 HG LEU A 78 72.824 2.826 -1.728 1.00 0.73 H new ATOM 0 HD11 LEU A 78 75.110 3.201 -2.612 1.00 1.10 H new ATOM 0 HD12 LEU A 78 74.937 3.887 -0.979 1.00 1.10 H new ATOM 0 HD13 LEU A 78 75.794 2.345 -1.210 1.00 1.10 H new ATOM 0 HD21 LEU A 78 73.837 1.145 -3.245 1.00 1.34 H new ATOM 0 HD22 LEU A 78 74.520 0.291 -1.842 1.00 1.34 H new ATOM 0 HD23 LEU A 78 72.756 0.369 -2.063 1.00 1.34 H new ATOM 1189 N VAL A 79 72.444 0.485 2.625 1.00 0.64 N ATOM 1190 CA VAL A 79 72.627 -0.442 3.779 1.00 0.68 C ATOM 1191 C VAL A 79 71.587 -1.564 3.733 1.00 0.78 C ATOM 1192 O VAL A 79 71.911 -2.729 3.843 1.00 0.92 O ATOM 1193 CB VAL A 79 72.420 0.426 5.019 1.00 0.73 C ATOM 1194 CG1 VAL A 79 72.511 -0.446 6.272 1.00 1.15 C ATOM 1195 CG2 VAL A 79 73.502 1.509 5.069 1.00 0.91 C ATOM 0 H VAL A 79 72.377 1.473 2.869 1.00 0.64 H new ATOM 0 HA VAL A 79 73.607 -0.919 3.771 1.00 0.68 H new ATOM 0 HB VAL A 79 71.438 0.896 4.975 1.00 0.73 H new ATOM 0 HG11 VAL A 79 72.363 0.173 7.157 1.00 1.15 H new ATOM 0 HG12 VAL A 79 71.741 -1.217 6.236 1.00 1.15 H new ATOM 0 HG13 VAL A 79 73.493 -0.916 6.318 1.00 1.15 H new ATOM 0 HG21 VAL A 79 73.355 2.129 5.953 1.00 0.91 H new ATOM 0 HG22 VAL A 79 74.485 1.040 5.114 1.00 0.91 H new ATOM 0 HG23 VAL A 79 73.437 2.130 4.176 1.00 0.91 H new ATOM 1205 N MET A 80 70.337 -1.224 3.573 1.00 0.82 N ATOM 1206 CA MET A 80 69.283 -2.278 3.523 1.00 0.93 C ATOM 1207 C MET A 80 69.658 -3.343 2.491 1.00 0.92 C ATOM 1208 O MET A 80 69.518 -4.528 2.726 1.00 0.99 O ATOM 1209 CB MET A 80 68.008 -1.546 3.107 1.00 1.04 C ATOM 1210 CG MET A 80 66.826 -2.089 3.913 1.00 1.05 C ATOM 1211 SD MET A 80 65.893 -3.264 2.900 1.00 1.64 S ATOM 1212 CE MET A 80 64.975 -2.047 1.926 1.00 1.27 C ATOM 0 H MET A 80 70.001 -0.266 3.475 1.00 0.82 H new ATOM 0 HA MET A 80 69.160 -2.790 4.478 1.00 0.93 H new ATOM 0 HB2 MET A 80 68.118 -0.475 3.278 1.00 1.04 H new ATOM 0 HB3 MET A 80 67.829 -1.682 2.040 1.00 1.04 H new ATOM 0 HG2 MET A 80 67.184 -2.578 4.819 1.00 1.05 H new ATOM 0 HG3 MET A 80 66.179 -1.270 4.227 1.00 1.05 H new ATOM 0 HE1 MET A 80 63.916 -2.105 2.176 1.00 1.27 H new ATOM 0 HE2 MET A 80 65.346 -1.047 2.150 1.00 1.27 H new ATOM 0 HE3 MET A 80 65.109 -2.254 0.864 1.00 1.27 H new ATOM 1222 N MET A 81 70.138 -2.932 1.350 1.00 0.86 N ATOM 1223 CA MET A 81 70.526 -3.920 0.304 1.00 0.88 C ATOM 1224 C MET A 81 71.683 -4.790 0.805 1.00 0.90 C ATOM 1225 O MET A 81 71.579 -5.999 0.869 1.00 1.04 O ATOM 1226 CB MET A 81 70.970 -3.074 -0.890 1.00 0.86 C ATOM 1227 CG MET A 81 69.782 -2.848 -1.827 1.00 0.97 C ATOM 1228 SD MET A 81 68.450 -2.016 -0.925 1.00 1.31 S ATOM 1229 CE MET A 81 67.534 -1.423 -2.369 1.00 0.93 C ATOM 0 H MET A 81 70.278 -1.954 1.096 1.00 0.86 H new ATOM 0 HA MET A 81 69.709 -4.594 0.046 1.00 0.88 H new ATOM 0 HB2 MET A 81 71.362 -2.117 -0.545 1.00 0.86 H new ATOM 0 HB3 MET A 81 71.777 -3.575 -1.424 1.00 0.86 H new ATOM 0 HG2 MET A 81 70.089 -2.245 -2.681 1.00 0.97 H new ATOM 0 HG3 MET A 81 69.429 -3.801 -2.220 1.00 0.97 H new ATOM 0 HE1 MET A 81 66.491 -1.261 -2.097 1.00 0.93 H new ATOM 0 HE2 MET A 81 67.968 -0.485 -2.715 1.00 0.93 H new ATOM 0 HE3 MET A 81 67.590 -2.165 -3.166 1.00 0.93 H new ATOM 1239 N VAL A 82 72.783 -4.184 1.161 1.00 0.81 N ATOM 1240 CA VAL A 82 73.947 -4.974 1.658 1.00 0.87 C ATOM 1241 C VAL A 82 73.529 -5.835 2.854 1.00 0.93 C ATOM 1242 O VAL A 82 74.119 -6.862 3.129 1.00 1.06 O ATOM 1243 CB VAL A 82 74.983 -3.931 2.080 1.00 0.86 C ATOM 1244 CG1 VAL A 82 74.353 -2.956 3.074 1.00 1.12 C ATOM 1245 CG2 VAL A 82 76.170 -4.626 2.745 1.00 1.38 C ATOM 0 H VAL A 82 72.927 -3.175 1.129 1.00 0.81 H new ATOM 0 HA VAL A 82 74.340 -5.653 0.901 1.00 0.87 H new ATOM 0 HB VAL A 82 75.323 -3.388 1.198 1.00 0.86 H new ATOM 0 HG11 VAL A 82 75.093 -2.213 3.374 1.00 1.12 H new ATOM 0 HG12 VAL A 82 73.506 -2.456 2.605 1.00 1.12 H new ATOM 0 HG13 VAL A 82 74.011 -3.503 3.953 1.00 1.12 H new ATOM 0 HG21 VAL A 82 76.907 -3.881 3.045 1.00 1.38 H new ATOM 0 HG22 VAL A 82 75.827 -5.171 3.624 1.00 1.38 H new ATOM 0 HG23 VAL A 82 76.625 -5.323 2.041 1.00 1.38 H new ATOM 1255 N ARG A 83 72.515 -5.426 3.566 1.00 0.92 N ATOM 1256 CA ARG A 83 72.057 -6.222 4.742 1.00 1.06 C ATOM 1257 C ARG A 83 71.429 -7.539 4.276 1.00 1.17 C ATOM 1258 O ARG A 83 71.648 -8.583 4.855 1.00 1.35 O ATOM 1259 CB ARG A 83 71.011 -5.346 5.430 1.00 1.12 C ATOM 1260 CG ARG A 83 71.675 -4.534 6.543 1.00 1.21 C ATOM 1261 CD ARG A 83 70.702 -4.384 7.715 1.00 1.42 C ATOM 1262 NE ARG A 83 70.897 -5.612 8.534 1.00 1.54 N ATOM 1263 CZ ARG A 83 70.351 -6.737 8.163 1.00 1.90 C ATOM 1264 NH1 ARG A 83 69.141 -6.745 7.673 1.00 2.73 N ATOM 1265 NH2 ARG A 83 71.015 -7.855 8.281 1.00 1.93 N ATOM 0 H ARG A 83 71.983 -4.575 3.385 1.00 0.92 H new ATOM 0 HA ARG A 83 72.878 -6.479 5.411 1.00 1.06 H new ATOM 0 HB2 ARG A 83 70.548 -4.677 4.705 1.00 1.12 H new ATOM 0 HB3 ARG A 83 70.216 -5.967 5.843 1.00 1.12 H new ATOM 0 HG2 ARG A 83 72.587 -5.030 6.875 1.00 1.21 H new ATOM 0 HG3 ARG A 83 71.964 -3.552 6.168 1.00 1.21 H new ATOM 0 HD2 ARG A 83 70.916 -3.485 8.293 1.00 1.42 H new ATOM 0 HD3 ARG A 83 69.673 -4.301 7.366 1.00 1.42 H new ATOM 0 HE ARG A 83 71.458 -5.574 9.385 1.00 1.54 H new ATOM 0 HH11 ARG A 83 68.623 -5.871 7.580 1.00 2.73 H new ATOM 0 HH12 ARG A 83 68.714 -7.625 7.383 1.00 2.73 H new ATOM 0 HH21 ARG A 83 71.961 -7.849 8.663 1.00 1.93 H new ATOM 0 HH22 ARG A 83 70.588 -8.735 7.991 1.00 1.93 H new ATOM 1279 N CYS A 84 70.649 -7.495 3.229 1.00 1.21 N ATOM 1280 CA CYS A 84 70.007 -8.744 2.724 1.00 1.46 C ATOM 1281 C CYS A 84 70.521 -9.068 1.319 1.00 1.52 C ATOM 1282 O CYS A 84 69.855 -8.820 0.333 1.00 1.97 O ATOM 1283 CB CYS A 84 68.510 -8.434 2.692 1.00 1.72 C ATOM 1284 SG CYS A 84 67.610 -9.876 2.070 1.00 2.58 S ATOM 0 H CYS A 84 70.429 -6.650 2.702 1.00 1.21 H new ATOM 0 HA CYS A 84 70.229 -9.608 3.350 1.00 1.46 H new ATOM 0 HB2 CYS A 84 68.159 -8.176 3.691 1.00 1.72 H new ATOM 0 HB3 CYS A 84 68.320 -7.570 2.055 1.00 1.72 H new ATOM 0 HG CYS A 84 68.103 -10.233 0.921 1.00 2.58 H new ATOM 1290 N MET A 85 71.699 -9.620 1.220 1.00 1.31 N ATOM 1291 CA MET A 85 72.253 -9.957 -0.123 1.00 1.51 C ATOM 1292 C MET A 85 73.539 -10.779 0.026 1.00 1.66 C ATOM 1293 O MET A 85 73.630 -11.656 0.861 1.00 2.46 O ATOM 1294 CB MET A 85 72.543 -8.606 -0.782 1.00 1.47 C ATOM 1295 CG MET A 85 73.689 -7.904 -0.046 1.00 1.57 C ATOM 1296 SD MET A 85 74.735 -7.042 -1.246 1.00 1.89 S ATOM 1297 CE MET A 85 73.503 -5.837 -1.800 1.00 1.57 C ATOM 0 H MET A 85 72.302 -9.852 2.009 1.00 1.31 H new ATOM 0 HA MET A 85 71.565 -10.557 -0.718 1.00 1.51 H new ATOM 0 HB2 MET A 85 72.807 -8.751 -1.830 1.00 1.47 H new ATOM 0 HB3 MET A 85 71.649 -7.982 -0.762 1.00 1.47 H new ATOM 0 HG2 MET A 85 73.290 -7.196 0.680 1.00 1.57 H new ATOM 0 HG3 MET A 85 74.279 -8.632 0.510 1.00 1.57 H new ATOM 0 HE1 MET A 85 73.550 -5.742 -2.885 1.00 1.57 H new ATOM 0 HE2 MET A 85 72.508 -6.173 -1.508 1.00 1.57 H new ATOM 0 HE3 MET A 85 73.708 -4.870 -1.342 1.00 1.57 H new