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 69 SER OG : rot 180:sc= 0.0584 USER MOD Set 1.2: A 71 THR OG1 : rot 180:sc= 0.00595 USER MOD Set 2.1: A 45 MET CE :methyl 175:sc= -0.843 (180deg=0) USER MOD Set 2.2: A 80 MET CE :methyl -155:sc= -1.54 (180deg=-3) USER MOD Set 2.3: A 81 MET CE :methyl -175:sc= -0.848 (180deg=-0.00248) USER MOD Set 3.1: A 13 THR OG1 : rot -170:sc= -0.299 USER MOD Set 3.2: A 16 GLN : amide:sc= -0.289 K(o=-0.59,f=-3.2!) 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= -3.72! C(o=-3.7!,f=-2.4!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 ASN : amide:sc= -0.647 K(o=-0.65,f=-2.1!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 CYS SG : rot -92:sc= -0.0687 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot -170:sc= -3.25! USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 MET CE :methyl -118:sc= -1.2 (180deg=-2.97!) USER MOD Single : A 50 GLN : amide:sc= -0.408 K(o=-0.41,f=-3.3!) USER MOD Single : A 51 ASN : amide:sc= -0.154 X(o=-0.15,f=0) USER MOD Single : A 53 THR OG1 : rot -170:sc= -1.07 USER MOD Single : A 58 GLN : amide:sc= -2.21! K(o=-2.2!,f=-1.6) USER MOD Single : A 60 MET CE :methyl 164:sc= -0.158 (180deg=-0.574) USER MOD Single : A 84 CYS SG : rot -19:sc= 0.0802 USER MOD Single : A 85 MET CE :methyl -122:sc= -0.952 (180deg=-3.31!) USER MOD ----------------------------------------------------------------- ATOM 63 N TYR A 5 78.704 -4.523 9.197 1.00 1.29 N ATOM 64 CA TYR A 5 77.781 -3.913 8.197 1.00 1.15 C ATOM 65 C TYR A 5 78.412 -2.653 7.600 1.00 1.04 C ATOM 66 O TYR A 5 78.127 -2.275 6.480 1.00 1.02 O ATOM 67 CB TYR A 5 76.521 -3.562 8.989 1.00 1.16 C ATOM 68 CG TYR A 5 75.746 -4.823 9.283 1.00 1.39 C ATOM 69 CD1 TYR A 5 74.893 -5.362 8.313 1.00 1.97 C ATOM 70 CD2 TYR A 5 75.880 -5.455 10.525 1.00 1.89 C ATOM 71 CE1 TYR A 5 74.174 -6.533 8.585 1.00 2.21 C ATOM 72 CE2 TYR A 5 75.161 -6.625 10.798 1.00 2.12 C ATOM 73 CZ TYR A 5 74.308 -7.164 9.828 1.00 1.97 C ATOM 74 OH TYR A 5 73.601 -8.318 10.096 1.00 2.28 O ATOM 0 HA TYR A 5 77.565 -4.584 7.365 1.00 1.15 H new ATOM 0 HB2 TYR A 5 76.790 -3.062 9.920 1.00 1.16 H new ATOM 0 HB3 TYR A 5 75.903 -2.866 8.421 1.00 1.16 H new ATOM 0 HD1 TYR A 5 74.789 -4.875 7.355 1.00 1.97 H new ATOM 0 HD2 TYR A 5 76.539 -5.040 11.273 1.00 1.89 H new ATOM 0 HE1 TYR A 5 73.516 -6.949 7.836 1.00 2.21 H new ATOM 0 HE2 TYR A 5 75.265 -7.111 11.757 1.00 2.12 H new ATOM 0 HH TYR A 5 73.810 -8.627 11.002 1.00 2.28 H new ATOM 84 N LYS A 6 79.271 -2.003 8.337 1.00 1.08 N ATOM 85 CA LYS A 6 79.923 -0.770 7.811 1.00 1.15 C ATOM 86 C LYS A 6 80.858 -1.127 6.652 1.00 1.34 C ATOM 87 O LYS A 6 80.884 -0.464 5.635 1.00 1.48 O ATOM 88 CB LYS A 6 80.719 -0.210 8.990 1.00 1.28 C ATOM 89 CG LYS A 6 79.789 0.600 9.895 1.00 1.93 C ATOM 90 CD LYS A 6 80.606 1.631 10.674 1.00 2.17 C ATOM 91 CE LYS A 6 81.277 2.597 9.694 1.00 3.13 C ATOM 92 NZ LYS A 6 80.760 3.943 10.066 1.00 3.45 N ATOM 0 H LYS A 6 79.549 -2.272 9.281 1.00 1.08 H new ATOM 0 HA LYS A 6 79.201 -0.048 7.429 1.00 1.15 H new ATOM 0 HB2 LYS A 6 81.175 -1.024 9.554 1.00 1.28 H new ATOM 0 HB3 LYS A 6 81.531 0.420 8.628 1.00 1.28 H new ATOM 0 HG2 LYS A 6 79.027 1.100 9.297 1.00 1.93 H new ATOM 0 HG3 LYS A 6 79.267 -0.063 10.585 1.00 1.93 H new ATOM 0 HD2 LYS A 6 79.960 2.181 11.358 1.00 2.17 H new ATOM 0 HD3 LYS A 6 81.360 1.130 11.281 1.00 2.17 H new ATOM 0 HE2 LYS A 6 82.363 2.554 9.778 1.00 3.13 H new ATOM 0 HE3 LYS A 6 81.027 2.349 8.662 1.00 3.13 H new ATOM 0 HZ1 LYS A 6 81.175 4.660 9.438 1.00 3.45 H new ATOM 0 HZ2 LYS A 6 79.725 3.956 9.970 1.00 3.45 H new ATOM 0 HZ3 LYS A 6 81.019 4.154 11.051 1.00 3.45 H new ATOM 106 N ALA A 7 81.625 -2.172 6.800 1.00 1.45 N ATOM 107 CA ALA A 7 82.556 -2.575 5.708 1.00 1.74 C ATOM 108 C ALA A 7 81.768 -3.192 4.551 1.00 1.74 C ATOM 109 O ALA A 7 82.276 -3.365 3.461 1.00 1.92 O ATOM 110 CB ALA A 7 83.484 -3.613 6.341 1.00 1.95 C ATOM 0 H ALA A 7 81.647 -2.764 7.630 1.00 1.45 H new ATOM 0 HA ALA A 7 83.111 -1.730 5.302 1.00 1.74 H new ATOM 0 HB1 ALA A 7 84.202 -3.960 5.598 1.00 1.95 H new ATOM 0 HB2 ALA A 7 84.017 -3.162 7.178 1.00 1.95 H new ATOM 0 HB3 ALA A 7 82.895 -4.457 6.699 1.00 1.95 H new ATOM 116 N ALA A 8 80.526 -3.522 4.779 1.00 1.60 N ATOM 117 CA ALA A 8 79.701 -4.125 3.693 1.00 1.68 C ATOM 118 C ALA A 8 79.204 -3.032 2.743 1.00 1.49 C ATOM 119 O ALA A 8 79.290 -3.157 1.538 1.00 1.62 O ATOM 120 CB ALA A 8 78.526 -4.789 4.410 1.00 1.71 C ATOM 0 H ALA A 8 80.046 -3.400 5.671 1.00 1.60 H new ATOM 0 HA ALA A 8 80.264 -4.838 3.091 1.00 1.68 H new ATOM 0 HB1 ALA A 8 77.870 -5.257 3.676 1.00 1.71 H new ATOM 0 HB2 ALA A 8 78.901 -5.547 5.098 1.00 1.71 H new ATOM 0 HB3 ALA A 8 77.968 -4.037 4.968 1.00 1.71 H new ATOM 126 N VAL A 9 78.685 -1.961 3.278 1.00 1.25 N ATOM 127 CA VAL A 9 78.183 -0.860 2.408 1.00 1.20 C ATOM 128 C VAL A 9 79.356 -0.142 1.735 1.00 1.40 C ATOM 129 O VAL A 9 79.242 0.361 0.635 1.00 1.41 O ATOM 130 CB VAL A 9 77.445 0.089 3.352 1.00 1.13 C ATOM 131 CG1 VAL A 9 77.108 1.384 2.612 1.00 1.83 C ATOM 132 CG2 VAL A 9 76.152 -0.574 3.832 1.00 1.52 C ATOM 0 H VAL A 9 78.587 -1.801 4.281 1.00 1.25 H new ATOM 0 HA VAL A 9 77.535 -1.227 1.612 1.00 1.20 H new ATOM 0 HB VAL A 9 78.079 0.315 4.209 1.00 1.13 H new ATOM 0 HG11 VAL A 9 76.582 2.061 3.285 1.00 1.83 H new ATOM 0 HG12 VAL A 9 78.028 1.857 2.268 1.00 1.83 H new ATOM 0 HG13 VAL A 9 76.474 1.159 1.755 1.00 1.83 H new ATOM 0 HG21 VAL A 9 75.625 0.102 4.505 1.00 1.52 H new ATOM 0 HG22 VAL A 9 75.518 -0.799 2.974 1.00 1.52 H new ATOM 0 HG23 VAL A 9 76.391 -1.498 4.359 1.00 1.52 H new ATOM 142 N GLU A 10 80.485 -0.090 2.389 1.00 1.64 N ATOM 143 CA GLU A 10 81.665 0.596 1.787 1.00 1.94 C ATOM 144 C GLU A 10 82.311 -0.297 0.725 1.00 1.97 C ATOM 145 O GLU A 10 83.006 0.171 -0.155 1.00 2.19 O ATOM 146 CB GLU A 10 82.627 0.823 2.953 1.00 2.23 C ATOM 147 CG GLU A 10 82.333 2.175 3.604 1.00 2.75 C ATOM 148 CD GLU A 10 83.106 2.287 4.918 1.00 3.11 C ATOM 149 OE1 GLU A 10 84.236 2.745 4.881 1.00 3.35 O ATOM 150 OE2 GLU A 10 82.555 1.914 5.941 1.00 3.61 O ATOM 0 H GLU A 10 80.641 -0.492 3.313 1.00 1.64 H new ATOM 0 HA GLU A 10 81.393 1.529 1.294 1.00 1.94 H new ATOM 0 HB2 GLU A 10 82.520 0.024 3.687 1.00 2.23 H new ATOM 0 HB3 GLU A 10 83.657 0.795 2.598 1.00 2.23 H new ATOM 0 HG2 GLU A 10 82.619 2.984 2.932 1.00 2.75 H new ATOM 0 HG3 GLU A 10 81.264 2.277 3.789 1.00 2.75 H new ATOM 157 N GLN A 11 82.088 -1.581 0.801 1.00 1.87 N ATOM 158 CA GLN A 11 82.693 -2.503 -0.203 1.00 2.00 C ATOM 159 C GLN A 11 82.033 -2.303 -1.570 1.00 1.46 C ATOM 160 O GLN A 11 82.669 -2.420 -2.599 1.00 1.69 O ATOM 161 CB GLN A 11 82.407 -3.908 0.329 1.00 2.54 C ATOM 162 CG GLN A 11 83.730 -4.621 0.623 1.00 3.27 C ATOM 163 CD GLN A 11 83.740 -5.101 2.076 1.00 3.83 C ATOM 164 OE1 GLN A 11 83.080 -6.062 2.416 1.00 4.41 O ATOM 165 NE2 GLN A 11 84.470 -4.469 2.953 1.00 3.95 N ATOM 0 H GLN A 11 81.514 -2.031 1.514 1.00 1.87 H new ATOM 0 HA GLN A 11 83.760 -2.326 -0.337 1.00 2.00 H new ATOM 0 HB2 GLN A 11 81.804 -3.850 1.235 1.00 2.54 H new ATOM 0 HB3 GLN A 11 81.830 -4.475 -0.402 1.00 2.54 H new ATOM 0 HG2 GLN A 11 83.857 -5.468 -0.052 1.00 3.27 H new ATOM 0 HG3 GLN A 11 84.567 -3.945 0.447 1.00 3.27 H new ATOM 0 HE21 GLN A 11 85.025 -3.662 2.668 1.00 3.95 H new ATOM 0 HE22 GLN A 11 84.486 -4.782 3.924 1.00 3.95 H new ATOM 174 N LEU A 12 80.765 -1.999 -1.590 1.00 1.14 N ATOM 175 CA LEU A 12 80.070 -1.790 -2.894 1.00 1.23 C ATOM 176 C LEU A 12 80.912 -0.883 -3.795 1.00 1.75 C ATOM 177 O LEU A 12 81.457 0.111 -3.355 1.00 2.52 O ATOM 178 CB LEU A 12 78.749 -1.112 -2.535 1.00 1.10 C ATOM 179 CG LEU A 12 77.817 -2.125 -1.868 1.00 1.16 C ATOM 180 CD1 LEU A 12 76.730 -1.382 -1.090 1.00 1.74 C ATOM 181 CD2 LEU A 12 77.166 -3.002 -2.940 1.00 1.62 C ATOM 0 H LEU A 12 80.180 -1.886 -0.762 1.00 1.14 H new ATOM 0 HA LEU A 12 79.913 -2.723 -3.435 1.00 1.23 H new ATOM 0 HB2 LEU A 12 78.930 -0.272 -1.864 1.00 1.10 H new ATOM 0 HB3 LEU A 12 78.281 -0.708 -3.432 1.00 1.10 H new ATOM 0 HG LEU A 12 78.391 -2.751 -1.184 1.00 1.16 H new ATOM 0 HD11 LEU A 12 76.065 -2.103 -0.614 1.00 1.74 H new ATOM 0 HD12 LEU A 12 77.192 -0.756 -0.327 1.00 1.74 H new ATOM 0 HD13 LEU A 12 76.156 -0.756 -1.774 1.00 1.74 H new ATOM 0 HD21 LEU A 12 76.502 -3.724 -2.465 1.00 1.62 H new ATOM 0 HD22 LEU A 12 76.592 -2.376 -3.623 1.00 1.62 H new ATOM 0 HD23 LEU A 12 77.940 -3.532 -3.496 1.00 1.62 H new ATOM 193 N THR A 13 81.025 -1.216 -5.051 1.00 1.74 N ATOM 194 CA THR A 13 81.833 -0.372 -5.976 1.00 2.37 C ATOM 195 C THR A 13 81.054 0.886 -6.364 1.00 2.28 C ATOM 196 O THR A 13 79.857 0.973 -6.168 1.00 1.84 O ATOM 197 CB THR A 13 82.076 -1.252 -7.203 1.00 2.87 C ATOM 198 OG1 THR A 13 80.973 -2.130 -7.379 1.00 2.80 O ATOM 199 CG2 THR A 13 83.355 -2.066 -7.004 1.00 3.47 C ATOM 0 H THR A 13 80.593 -2.036 -5.477 1.00 1.74 H new ATOM 0 HA THR A 13 82.766 -0.038 -5.521 1.00 2.37 H new ATOM 0 HB THR A 13 82.184 -0.623 -8.087 1.00 2.87 H new ATOM 0 HG1 THR A 13 81.192 -2.798 -8.062 1.00 2.80 H new ATOM 0 HG21 THR A 13 83.527 -2.693 -7.879 1.00 3.47 H new ATOM 0 HG22 THR A 13 84.199 -1.390 -6.870 1.00 3.47 H new ATOM 0 HG23 THR A 13 83.251 -2.696 -6.121 1.00 3.47 H new ATOM 207 N GLU A 14 81.722 1.862 -6.913 1.00 2.79 N ATOM 208 CA GLU A 14 81.022 3.115 -7.315 1.00 2.85 C ATOM 209 C GLU A 14 80.038 2.828 -8.453 1.00 2.54 C ATOM 210 O GLU A 14 79.143 3.603 -8.723 1.00 2.21 O ATOM 211 CB GLU A 14 82.132 4.053 -7.789 1.00 3.57 C ATOM 212 CG GLU A 14 82.274 5.217 -6.806 1.00 3.91 C ATOM 213 CD GLU A 14 83.155 4.790 -5.633 1.00 4.24 C ATOM 214 OE1 GLU A 14 83.471 3.615 -5.551 1.00 4.66 O ATOM 215 OE2 GLU A 14 83.500 5.645 -4.833 1.00 4.48 O ATOM 0 H GLU A 14 82.724 1.846 -7.101 1.00 2.79 H new ATOM 0 HA GLU A 14 80.445 3.547 -6.498 1.00 2.85 H new ATOM 0 HB2 GLU A 14 83.074 3.510 -7.864 1.00 3.57 H new ATOM 0 HB3 GLU A 14 81.902 4.431 -8.785 1.00 3.57 H new ATOM 0 HG2 GLU A 14 82.712 6.079 -7.308 1.00 3.91 H new ATOM 0 HG3 GLU A 14 81.292 5.523 -6.445 1.00 3.91 H new ATOM 222 N GLU A 15 80.200 1.719 -9.122 1.00 2.73 N ATOM 223 CA GLU A 15 79.276 1.382 -10.245 1.00 2.59 C ATOM 224 C GLU A 15 77.886 1.037 -9.704 1.00 2.19 C ATOM 225 O GLU A 15 76.902 1.101 -10.412 1.00 2.08 O ATOM 226 CB GLU A 15 79.906 0.164 -10.921 1.00 3.01 C ATOM 227 CG GLU A 15 80.071 -0.961 -9.897 1.00 3.67 C ATOM 228 CD GLU A 15 79.411 -2.235 -10.427 1.00 4.32 C ATOM 229 OE1 GLU A 15 80.015 -2.888 -11.262 1.00 4.51 O ATOM 230 OE2 GLU A 15 78.312 -2.536 -9.990 1.00 4.98 O ATOM 0 H GLU A 15 80.931 1.032 -8.941 1.00 2.73 H new ATOM 0 HA GLU A 15 79.147 2.214 -10.938 1.00 2.59 H new ATOM 0 HB2 GLU A 15 79.279 -0.171 -11.747 1.00 3.01 H new ATOM 0 HB3 GLU A 15 80.875 0.430 -11.344 1.00 3.01 H new ATOM 0 HG2 GLU A 15 81.129 -1.140 -9.705 1.00 3.67 H new ATOM 0 HG3 GLU A 15 79.619 -0.672 -8.948 1.00 3.67 H new ATOM 237 N GLN A 16 77.800 0.670 -8.455 1.00 2.04 N ATOM 238 CA GLN A 16 76.472 0.321 -7.871 1.00 1.73 C ATOM 239 C GLN A 16 75.756 1.591 -7.407 1.00 1.35 C ATOM 240 O GLN A 16 74.732 1.970 -7.939 1.00 1.17 O ATOM 241 CB GLN A 16 76.777 -0.583 -6.672 1.00 1.74 C ATOM 242 CG GLN A 16 77.917 -1.541 -7.020 1.00 2.16 C ATOM 243 CD GLN A 16 77.567 -2.950 -6.537 1.00 2.30 C ATOM 244 OE1 GLN A 16 76.410 -3.270 -6.347 1.00 3.06 O ATOM 245 NE2 GLN A 16 78.524 -3.813 -6.329 1.00 2.19 N ATOM 0 H GLN A 16 78.590 0.596 -7.814 1.00 2.04 H new ATOM 0 HA GLN A 16 75.824 -0.173 -8.595 1.00 1.73 H new ATOM 0 HB2 GLN A 16 77.051 0.023 -5.808 1.00 1.74 H new ATOM 0 HB3 GLN A 16 75.887 -1.148 -6.396 1.00 1.74 H new ATOM 0 HG2 GLN A 16 78.086 -1.546 -8.097 1.00 2.16 H new ATOM 0 HG3 GLN A 16 78.843 -1.205 -6.554 1.00 2.16 H new ATOM 0 HE21 GLN A 16 79.495 -3.546 -6.488 1.00 2.19 H new ATOM 0 HE22 GLN A 16 78.300 -4.755 -6.007 1.00 2.19 H new ATOM 254 N LYS A 17 76.292 2.249 -6.417 1.00 1.41 N ATOM 255 CA LYS A 17 75.647 3.497 -5.914 1.00 1.21 C ATOM 256 C LYS A 17 75.379 4.456 -7.076 1.00 1.08 C ATOM 257 O LYS A 17 74.541 5.331 -6.991 1.00 0.97 O ATOM 258 CB LYS A 17 76.656 4.102 -4.939 1.00 1.52 C ATOM 259 CG LYS A 17 76.302 3.682 -3.511 1.00 2.28 C ATOM 260 CD LYS A 17 77.562 3.188 -2.796 1.00 2.64 C ATOM 261 CE LYS A 17 78.476 4.379 -2.490 1.00 2.74 C ATOM 262 NZ LYS A 17 79.859 3.822 -2.506 1.00 2.91 N ATOM 0 H LYS A 17 77.148 1.978 -5.934 1.00 1.41 H new ATOM 0 HA LYS A 17 74.688 3.302 -5.435 1.00 1.21 H new ATOM 0 HB2 LYS A 17 77.663 3.768 -5.188 1.00 1.52 H new ATOM 0 HB3 LYS A 17 76.651 5.189 -5.022 1.00 1.52 H new ATOM 0 HG2 LYS A 17 75.870 4.524 -2.970 1.00 2.28 H new ATOM 0 HG3 LYS A 17 75.549 2.894 -3.529 1.00 2.28 H new ATOM 0 HD2 LYS A 17 77.292 2.676 -1.872 1.00 2.64 H new ATOM 0 HD3 LYS A 17 78.087 2.464 -3.419 1.00 2.64 H new ATOM 0 HE2 LYS A 17 78.360 5.167 -3.234 1.00 2.74 H new ATOM 0 HE3 LYS A 17 78.239 4.819 -1.521 1.00 2.74 H new ATOM 0 HZ1 LYS A 17 80.541 4.581 -2.304 1.00 2.91 H new ATOM 0 HZ2 LYS A 17 79.943 3.080 -1.783 1.00 2.91 H new ATOM 0 HZ3 LYS A 17 80.059 3.417 -3.443 1.00 2.91 H new ATOM 276 N ASN A 18 76.083 4.297 -8.163 1.00 1.19 N ATOM 277 CA ASN A 18 75.865 5.199 -9.330 1.00 1.13 C ATOM 278 C ASN A 18 74.585 4.801 -10.070 1.00 0.92 C ATOM 279 O ASN A 18 73.764 5.633 -10.399 1.00 0.77 O ATOM 280 CB ASN A 18 77.090 4.997 -10.224 1.00 1.38 C ATOM 281 CG ASN A 18 78.158 6.035 -9.870 1.00 1.81 C ATOM 282 OD1 ASN A 18 78.074 6.686 -8.848 1.00 1.98 O ATOM 283 ND2 ASN A 18 79.166 6.217 -10.679 1.00 2.51 N ATOM 0 H ASN A 18 76.799 3.582 -8.294 1.00 1.19 H new ATOM 0 HA ASN A 18 75.749 6.241 -9.032 1.00 1.13 H new ATOM 0 HB2 ASN A 18 77.488 3.991 -10.092 1.00 1.38 H new ATOM 0 HB3 ASN A 18 76.808 5.093 -11.272 1.00 1.38 H new ATOM 0 HD21 ASN A 18 79.883 6.906 -10.453 1.00 2.51 H new ATOM 0 HD22 ASN A 18 79.236 5.670 -11.537 1.00 2.51 H new ATOM 290 N GLU A 19 74.406 3.534 -10.328 1.00 1.02 N ATOM 291 CA GLU A 19 73.174 3.088 -11.040 1.00 0.98 C ATOM 292 C GLU A 19 71.971 3.162 -10.096 1.00 0.83 C ATOM 293 O GLU A 19 70.865 3.451 -10.506 1.00 0.82 O ATOM 294 CB GLU A 19 73.450 1.640 -11.449 1.00 1.25 C ATOM 295 CG GLU A 19 73.717 1.579 -12.953 1.00 1.54 C ATOM 296 CD GLU A 19 72.958 0.398 -13.561 1.00 2.01 C ATOM 297 OE1 GLU A 19 73.016 -0.677 -12.986 1.00 2.60 O ATOM 298 OE2 GLU A 19 72.333 0.587 -14.591 1.00 2.48 O ATOM 0 H GLU A 19 75.057 2.790 -10.077 1.00 1.02 H new ATOM 0 HA GLU A 19 72.944 3.713 -11.903 1.00 0.98 H new ATOM 0 HB2 GLU A 19 74.308 1.253 -10.900 1.00 1.25 H new ATOM 0 HB3 GLU A 19 72.598 1.010 -11.194 1.00 1.25 H new ATOM 0 HG2 GLU A 19 73.403 2.509 -13.426 1.00 1.54 H new ATOM 0 HG3 GLU A 19 74.786 1.472 -13.139 1.00 1.54 H new ATOM 305 N PHE A 20 72.182 2.904 -8.834 1.00 0.83 N ATOM 306 CA PHE A 20 71.052 2.962 -7.863 1.00 0.78 C ATOM 307 C PHE A 20 70.481 4.382 -7.808 1.00 0.69 C ATOM 308 O PHE A 20 69.286 4.578 -7.719 1.00 0.74 O ATOM 309 CB PHE A 20 71.668 2.579 -6.517 1.00 0.94 C ATOM 310 CG PHE A 20 71.698 1.075 -6.383 1.00 1.20 C ATOM 311 CD1 PHE A 20 71.762 0.269 -7.527 1.00 1.96 C ATOM 312 CD2 PHE A 20 71.661 0.486 -5.114 1.00 2.07 C ATOM 313 CE1 PHE A 20 71.790 -1.125 -7.401 1.00 2.88 C ATOM 314 CE2 PHE A 20 71.689 -0.909 -4.988 1.00 2.93 C ATOM 315 CZ PHE A 20 71.753 -1.714 -6.130 1.00 3.19 C ATOM 0 H PHE A 20 73.087 2.656 -8.434 1.00 0.83 H new ATOM 0 HA PHE A 20 70.232 2.298 -8.139 1.00 0.78 H new ATOM 0 HB2 PHE A 20 72.678 2.981 -6.440 1.00 0.94 H new ATOM 0 HB3 PHE A 20 71.089 3.015 -5.703 1.00 0.94 H new ATOM 0 HD1 PHE A 20 71.790 0.723 -8.506 1.00 1.96 H new ATOM 0 HD2 PHE A 20 71.611 1.107 -4.232 1.00 2.07 H new ATOM 0 HE1 PHE A 20 71.840 -1.746 -8.283 1.00 2.88 H new ATOM 0 HE2 PHE A 20 71.661 -1.363 -4.008 1.00 2.93 H new ATOM 0 HZ PHE A 20 71.774 -2.789 -6.032 1.00 3.19 H new ATOM 325 N LYS A 21 71.328 5.373 -7.860 1.00 0.73 N ATOM 326 CA LYS A 21 70.834 6.779 -7.811 1.00 0.83 C ATOM 327 C LYS A 21 69.725 6.986 -8.846 1.00 0.81 C ATOM 328 O LYS A 21 68.628 7.391 -8.520 1.00 0.97 O ATOM 329 CB LYS A 21 72.050 7.641 -8.149 1.00 1.00 C ATOM 330 CG LYS A 21 71.623 9.105 -8.259 1.00 1.37 C ATOM 331 CD LYS A 21 72.816 10.010 -7.944 1.00 1.81 C ATOM 332 CE LYS A 21 72.337 11.232 -7.156 1.00 2.52 C ATOM 333 NZ LYS A 21 72.907 12.403 -7.880 1.00 3.32 N ATOM 0 H LYS A 21 72.340 5.271 -7.934 1.00 0.73 H new ATOM 0 HA LYS A 21 70.413 7.034 -6.838 1.00 0.83 H new ATOM 0 HB2 LYS A 21 72.813 7.531 -7.378 1.00 1.00 H new ATOM 0 HB3 LYS A 21 72.495 7.309 -9.087 1.00 1.00 H new ATOM 0 HG2 LYS A 21 71.251 9.312 -9.262 1.00 1.37 H new ATOM 0 HG3 LYS A 21 70.805 9.309 -7.568 1.00 1.37 H new ATOM 0 HD2 LYS A 21 73.560 9.461 -7.367 1.00 1.81 H new ATOM 0 HD3 LYS A 21 73.300 10.327 -8.868 1.00 1.81 H new ATOM 0 HE2 LYS A 21 71.249 11.279 -7.124 1.00 2.52 H new ATOM 0 HE3 LYS A 21 72.686 11.198 -6.124 1.00 2.52 H new ATOM 0 HZ1 LYS A 21 72.622 13.280 -7.400 1.00 3.32 H new ATOM 0 HZ2 LYS A 21 73.945 12.334 -7.889 1.00 3.32 H new ATOM 0 HZ3 LYS A 21 72.552 12.413 -8.858 1.00 3.32 H new ATOM 347 N ALA A 22 70.005 6.714 -10.093 1.00 0.78 N ATOM 348 CA ALA A 22 68.963 6.897 -11.147 1.00 0.87 C ATOM 349 C ALA A 22 67.613 6.379 -10.645 1.00 0.81 C ATOM 350 O ALA A 22 66.660 7.124 -10.525 1.00 0.83 O ATOM 351 CB ALA A 22 69.452 6.067 -12.334 1.00 0.97 C ATOM 0 H ALA A 22 70.907 6.374 -10.427 1.00 0.78 H new ATOM 0 HA ALA A 22 68.822 7.944 -11.415 1.00 0.87 H new ATOM 0 HB1 ALA A 22 68.738 6.149 -13.154 1.00 0.97 H new ATOM 0 HB2 ALA A 22 70.424 6.437 -12.661 1.00 0.97 H new ATOM 0 HB3 ALA A 22 69.543 5.023 -12.035 1.00 0.97 H new ATOM 357 N ALA A 23 67.524 5.113 -10.343 1.00 0.80 N ATOM 358 CA ALA A 23 66.235 4.560 -9.842 1.00 0.81 C ATOM 359 C ALA A 23 65.818 5.302 -8.570 1.00 0.74 C ATOM 360 O ALA A 23 64.651 5.543 -8.332 1.00 0.77 O ATOM 361 CB ALA A 23 66.522 3.089 -9.540 1.00 0.89 C ATOM 0 H ALA A 23 68.286 4.439 -10.421 1.00 0.80 H new ATOM 0 HA ALA A 23 65.424 4.670 -10.561 1.00 0.81 H new ATOM 0 HB1 ALA A 23 65.617 2.611 -9.165 1.00 0.89 H new ATOM 0 HB2 ALA A 23 66.846 2.587 -10.452 1.00 0.89 H new ATOM 0 HB3 ALA A 23 67.308 3.019 -8.788 1.00 0.89 H new ATOM 367 N PHE A 24 66.768 5.671 -7.754 1.00 0.71 N ATOM 368 CA PHE A 24 66.431 6.402 -6.500 1.00 0.72 C ATOM 369 C PHE A 24 65.460 7.544 -6.805 1.00 0.71 C ATOM 370 O PHE A 24 64.470 7.727 -6.127 1.00 0.73 O ATOM 371 CB PHE A 24 67.765 6.954 -5.992 1.00 0.82 C ATOM 372 CG PHE A 24 67.637 7.322 -4.533 1.00 1.04 C ATOM 373 CD1 PHE A 24 66.869 8.429 -4.155 1.00 1.51 C ATOM 374 CD2 PHE A 24 68.288 6.556 -3.558 1.00 1.81 C ATOM 375 CE1 PHE A 24 66.752 8.772 -2.803 1.00 1.88 C ATOM 376 CE2 PHE A 24 68.171 6.899 -2.206 1.00 2.09 C ATOM 377 CZ PHE A 24 67.403 8.006 -1.828 1.00 1.85 C ATOM 0 H PHE A 24 67.762 5.498 -7.902 1.00 0.71 H new ATOM 0 HA PHE A 24 65.949 5.760 -5.762 1.00 0.72 H new ATOM 0 HB2 PHE A 24 68.551 6.211 -6.123 1.00 0.82 H new ATOM 0 HB3 PHE A 24 68.054 7.829 -6.574 1.00 0.82 H new ATOM 0 HD1 PHE A 24 66.366 9.019 -4.907 1.00 1.51 H new ATOM 0 HD2 PHE A 24 68.880 5.701 -3.849 1.00 1.81 H new ATOM 0 HE1 PHE A 24 66.160 9.627 -2.512 1.00 1.88 H new ATOM 0 HE2 PHE A 24 68.674 6.309 -1.454 1.00 2.09 H new ATOM 0 HZ PHE A 24 67.312 8.270 -0.785 1.00 1.85 H new ATOM 387 N ASP A 25 65.735 8.311 -7.825 1.00 0.81 N ATOM 388 CA ASP A 25 64.824 9.438 -8.174 1.00 0.97 C ATOM 389 C ASP A 25 63.478 8.893 -8.655 1.00 1.04 C ATOM 390 O ASP A 25 62.503 9.612 -8.747 1.00 1.23 O ATOM 391 CB ASP A 25 65.533 10.187 -9.303 1.00 1.18 C ATOM 392 CG ASP A 25 66.785 10.875 -8.754 1.00 1.57 C ATOM 393 OD1 ASP A 25 66.705 11.428 -7.669 1.00 2.18 O ATOM 394 OD2 ASP A 25 67.801 10.837 -9.428 1.00 1.98 O ATOM 0 H ASP A 25 66.549 8.206 -8.430 1.00 0.81 H new ATOM 0 HA ASP A 25 64.621 10.086 -7.322 1.00 0.97 H new ATOM 0 HB2 ASP A 25 65.806 9.493 -10.098 1.00 1.18 H new ATOM 0 HB3 ASP A 25 64.862 10.926 -9.741 1.00 1.18 H new ATOM 399 N ILE A 26 63.416 7.626 -8.964 1.00 0.99 N ATOM 400 CA ILE A 26 62.136 7.036 -9.442 1.00 1.18 C ATOM 401 C ILE A 26 61.223 6.703 -8.257 1.00 1.09 C ATOM 402 O ILE A 26 60.014 6.749 -8.363 1.00 1.23 O ATOM 403 CB ILE A 26 62.545 5.761 -10.177 1.00 1.38 C ATOM 404 CG1 ILE A 26 63.652 6.084 -11.182 1.00 1.55 C ATOM 405 CG2 ILE A 26 61.336 5.194 -10.919 1.00 1.60 C ATOM 406 CD1 ILE A 26 63.125 7.074 -12.222 1.00 1.61 C ATOM 0 H ILE A 26 64.199 6.974 -8.905 1.00 0.99 H new ATOM 0 HA ILE A 26 61.580 7.721 -10.083 1.00 1.18 H new ATOM 0 HB ILE A 26 62.910 5.028 -9.458 1.00 1.38 H new ATOM 0 HG12 ILE A 26 64.514 6.507 -10.666 1.00 1.55 H new ATOM 0 HG13 ILE A 26 63.990 5.171 -11.672 1.00 1.55 H new ATOM 0 HG21 ILE A 26 61.626 4.284 -11.444 1.00 1.60 H new ATOM 0 HG22 ILE A 26 60.545 4.965 -10.205 1.00 1.60 H new ATOM 0 HG23 ILE A 26 60.973 5.928 -11.638 1.00 1.60 H new ATOM 0 HD11 ILE A 26 63.914 7.304 -12.938 1.00 1.61 H new ATOM 0 HD12 ILE A 26 62.276 6.634 -12.746 1.00 1.61 H new ATOM 0 HD13 ILE A 26 62.808 7.991 -11.724 1.00 1.61 H new ATOM 418 N PHE A 27 61.790 6.365 -7.129 1.00 0.94 N ATOM 419 CA PHE A 27 60.949 6.027 -5.947 1.00 0.95 C ATOM 420 C PHE A 27 60.528 7.307 -5.219 1.00 0.79 C ATOM 421 O PHE A 27 59.477 7.372 -4.614 1.00 0.87 O ATOM 422 CB PHE A 27 61.849 5.170 -5.052 1.00 1.05 C ATOM 423 CG PHE A 27 62.628 4.192 -5.903 1.00 1.28 C ATOM 424 CD1 PHE A 27 61.967 3.423 -6.868 1.00 1.97 C ATOM 425 CD2 PHE A 27 64.012 4.058 -5.730 1.00 1.67 C ATOM 426 CE1 PHE A 27 62.688 2.520 -7.659 1.00 2.24 C ATOM 427 CE2 PHE A 27 64.733 3.155 -6.521 1.00 1.91 C ATOM 428 CZ PHE A 27 64.070 2.386 -7.485 1.00 1.91 C ATOM 0 H PHE A 27 62.797 6.309 -6.977 1.00 0.94 H new ATOM 0 HA PHE A 27 60.035 5.503 -6.224 1.00 0.95 H new ATOM 0 HB2 PHE A 27 62.534 5.807 -4.492 1.00 1.05 H new ATOM 0 HB3 PHE A 27 61.245 4.631 -4.321 1.00 1.05 H new ATOM 0 HD1 PHE A 27 60.900 3.526 -7.003 1.00 1.97 H new ATOM 0 HD2 PHE A 27 64.523 4.651 -4.986 1.00 1.67 H new ATOM 0 HE1 PHE A 27 62.177 1.927 -8.403 1.00 2.24 H new ATOM 0 HE2 PHE A 27 65.800 3.052 -6.388 1.00 1.91 H new ATOM 0 HZ PHE A 27 64.626 1.689 -8.095 1.00 1.91 H new ATOM 438 N VAL A 28 61.343 8.326 -5.273 1.00 0.76 N ATOM 439 CA VAL A 28 60.995 9.599 -4.587 1.00 0.78 C ATOM 440 C VAL A 28 60.161 10.491 -5.509 1.00 0.97 C ATOM 441 O VAL A 28 60.230 11.702 -5.446 1.00 1.39 O ATOM 442 CB VAL A 28 62.342 10.250 -4.284 1.00 0.77 C ATOM 443 CG1 VAL A 28 63.246 9.245 -3.569 1.00 1.33 C ATOM 444 CG2 VAL A 28 63.003 10.686 -5.595 1.00 1.34 C ATOM 0 H VAL A 28 62.237 8.329 -5.765 1.00 0.76 H new ATOM 0 HA VAL A 28 60.401 9.439 -3.687 1.00 0.78 H new ATOM 0 HB VAL A 28 62.189 11.120 -3.645 1.00 0.77 H new ATOM 0 HG11 VAL A 28 64.208 9.710 -3.353 1.00 1.33 H new ATOM 0 HG12 VAL A 28 62.776 8.932 -2.636 1.00 1.33 H new ATOM 0 HG13 VAL A 28 63.399 8.375 -4.207 1.00 1.33 H new ATOM 0 HG21 VAL A 28 63.965 11.151 -5.380 1.00 1.34 H new ATOM 0 HG22 VAL A 28 63.155 9.815 -6.233 1.00 1.34 H new ATOM 0 HG23 VAL A 28 62.360 11.402 -6.106 1.00 1.34 H new ATOM 454 N LEU A 29 59.374 9.904 -6.369 1.00 1.11 N ATOM 455 CA LEU A 29 58.539 10.721 -7.296 1.00 1.39 C ATOM 456 C LEU A 29 57.786 11.806 -6.520 1.00 1.56 C ATOM 457 O LEU A 29 56.698 11.587 -6.026 1.00 1.98 O ATOM 458 CB LEU A 29 57.558 9.730 -7.922 1.00 1.45 C ATOM 459 CG LEU A 29 58.166 9.154 -9.201 1.00 1.71 C ATOM 460 CD1 LEU A 29 57.460 7.844 -9.559 1.00 2.28 C ATOM 461 CD2 LEU A 29 57.990 10.155 -10.345 1.00 2.41 C ATOM 0 H LEU A 29 59.273 8.894 -6.470 1.00 1.11 H new ATOM 0 HA LEU A 29 59.140 11.232 -8.049 1.00 1.39 H new ATOM 0 HB2 LEU A 29 57.336 8.928 -7.218 1.00 1.45 H new ATOM 0 HB3 LEU A 29 56.615 10.228 -8.147 1.00 1.45 H new ATOM 0 HG LEU A 29 59.227 8.963 -9.043 1.00 1.71 H new ATOM 0 HD11 LEU A 29 57.894 7.434 -10.471 1.00 2.28 H new ATOM 0 HD12 LEU A 29 57.584 7.130 -8.745 1.00 2.28 H new ATOM 0 HD13 LEU A 29 56.398 8.034 -9.716 1.00 2.28 H new ATOM 0 HD21 LEU A 29 58.423 9.745 -11.257 1.00 2.41 H new ATOM 0 HD22 LEU A 29 56.928 10.346 -10.501 1.00 2.41 H new ATOM 0 HD23 LEU A 29 58.493 11.088 -10.092 1.00 2.41 H new ATOM 473 N GLY A 30 58.357 12.974 -6.414 1.00 1.92 N ATOM 474 CA GLY A 30 57.674 14.074 -5.675 1.00 2.16 C ATOM 475 C GLY A 30 57.707 13.785 -4.174 1.00 1.95 C ATOM 476 O GLY A 30 56.778 14.090 -3.453 1.00 2.01 O ATOM 0 H GLY A 30 59.267 13.215 -6.807 1.00 1.92 H new ATOM 0 HA2 GLY A 30 58.165 15.025 -5.883 1.00 2.16 H new ATOM 0 HA3 GLY A 30 56.642 14.167 -6.014 1.00 2.16 H new ATOM 480 N ALA A 31 58.770 13.198 -3.696 1.00 1.94 N ATOM 481 CA ALA A 31 58.860 12.893 -2.239 1.00 1.87 C ATOM 482 C ALA A 31 58.889 14.193 -1.430 1.00 2.03 C ATOM 483 O ALA A 31 58.782 15.274 -1.974 1.00 2.28 O ATOM 484 CB ALA A 31 60.174 12.127 -2.074 1.00 1.50 C ATOM 0 H ALA A 31 59.579 12.917 -4.250 1.00 1.94 H new ATOM 0 HA ALA A 31 58.007 12.316 -1.883 1.00 1.87 H new ATOM 0 HB1 ALA A 31 60.313 11.866 -1.025 1.00 1.50 H new ATOM 0 HB2 ALA A 31 60.143 11.217 -2.674 1.00 1.50 H new ATOM 0 HB3 ALA A 31 61.003 12.752 -2.406 1.00 1.50 H new ATOM 490 N GLU A 32 59.032 14.097 -0.137 1.00 2.22 N ATOM 491 CA GLU A 32 59.067 15.329 0.701 1.00 2.52 C ATOM 492 C GLU A 32 60.410 16.045 0.533 1.00 2.19 C ATOM 493 O GLU A 32 60.471 17.255 0.430 1.00 2.44 O ATOM 494 CB GLU A 32 58.899 14.836 2.138 1.00 3.02 C ATOM 495 CG GLU A 32 57.463 14.354 2.347 1.00 3.65 C ATOM 496 CD GLU A 32 56.564 15.551 2.665 1.00 4.03 C ATOM 497 OE1 GLU A 32 57.098 16.595 3.000 1.00 4.40 O ATOM 498 OE2 GLU A 32 55.357 15.403 2.567 1.00 4.34 O ATOM 0 H GLU A 32 59.126 13.220 0.375 1.00 2.22 H new ATOM 0 HA GLU A 32 58.290 16.041 0.421 1.00 2.52 H new ATOM 0 HB2 GLU A 32 59.599 14.025 2.340 1.00 3.02 H new ATOM 0 HB3 GLU A 32 59.130 15.638 2.838 1.00 3.02 H new ATOM 0 HG2 GLU A 32 57.105 13.845 1.452 1.00 3.65 H new ATOM 0 HG3 GLU A 32 57.426 13.631 3.162 1.00 3.65 H new ATOM 505 N ASP A 33 61.486 15.308 0.503 1.00 1.88 N ATOM 506 CA ASP A 33 62.825 15.946 0.341 1.00 1.82 C ATOM 507 C ASP A 33 63.726 15.068 -0.533 1.00 1.49 C ATOM 508 O ASP A 33 64.923 14.999 -0.337 1.00 1.70 O ATOM 509 CB ASP A 33 63.388 16.050 1.759 1.00 2.02 C ATOM 510 CG ASP A 33 63.493 14.652 2.371 1.00 2.43 C ATOM 511 OD1 ASP A 33 62.872 13.746 1.840 1.00 2.98 O ATOM 512 OD2 ASP A 33 64.190 14.512 3.362 1.00 2.79 O ATOM 0 H ASP A 33 61.497 14.291 0.584 1.00 1.88 H new ATOM 0 HA ASP A 33 62.763 16.920 -0.145 1.00 1.82 H new ATOM 0 HB2 ASP A 33 64.369 16.524 1.738 1.00 2.02 H new ATOM 0 HB3 ASP A 33 62.743 16.679 2.372 1.00 2.02 H new ATOM 517 N GLY A 34 63.158 14.398 -1.500 1.00 1.25 N ATOM 518 CA GLY A 34 63.979 13.527 -2.389 1.00 1.06 C ATOM 519 C GLY A 34 64.453 12.299 -1.610 1.00 0.97 C ATOM 520 O GLY A 34 65.636 12.052 -1.483 1.00 1.19 O ATOM 0 H GLY A 34 62.161 14.417 -1.712 1.00 1.25 H new ATOM 0 HA2 GLY A 34 63.392 13.217 -3.254 1.00 1.06 H new ATOM 0 HA3 GLY A 34 64.837 14.083 -2.768 1.00 1.06 H new ATOM 524 N CYS A 35 63.540 11.525 -1.088 1.00 0.83 N ATOM 525 CA CYS A 35 63.942 10.312 -0.319 1.00 0.79 C ATOM 526 C CYS A 35 63.046 9.128 -0.692 1.00 0.72 C ATOM 527 O CYS A 35 61.967 9.297 -1.224 1.00 0.75 O ATOM 528 CB CYS A 35 63.745 10.691 1.149 1.00 0.83 C ATOM 529 SG CYS A 35 65.133 11.715 1.700 1.00 1.87 S ATOM 0 H CYS A 35 62.534 11.680 -1.161 1.00 0.83 H new ATOM 0 HA CYS A 35 64.969 10.012 -0.529 1.00 0.79 H new ATOM 0 HB2 CYS A 35 62.808 11.233 1.273 1.00 0.83 H new ATOM 0 HB3 CYS A 35 63.677 9.792 1.762 1.00 0.83 H new ATOM 0 HG CYS A 35 66.053 10.957 2.218 1.00 1.87 H new ATOM 535 N ILE A 36 63.485 7.930 -0.418 1.00 0.68 N ATOM 536 CA ILE A 36 62.659 6.734 -0.759 1.00 0.69 C ATOM 537 C ILE A 36 62.083 6.119 0.519 1.00 0.78 C ATOM 538 O ILE A 36 62.755 5.394 1.228 1.00 0.91 O ATOM 539 CB ILE A 36 63.615 5.749 -1.443 1.00 0.66 C ATOM 540 CG1 ILE A 36 64.648 6.511 -2.280 1.00 0.65 C ATOM 541 CG2 ILE A 36 62.820 4.818 -2.360 1.00 0.65 C ATOM 542 CD1 ILE A 36 65.568 5.510 -2.978 1.00 0.76 C ATOM 0 H ILE A 36 64.380 7.726 0.027 1.00 0.68 H new ATOM 0 HA ILE A 36 61.820 6.989 -1.406 1.00 0.69 H new ATOM 0 HB ILE A 36 64.128 5.168 -0.677 1.00 0.66 H new ATOM 0 HG12 ILE A 36 64.146 7.137 -3.018 1.00 0.65 H new ATOM 0 HG13 ILE A 36 65.231 7.176 -1.643 1.00 0.65 H new ATOM 0 HG21 ILE A 36 63.500 4.118 -2.846 1.00 0.65 H new ATOM 0 HG22 ILE A 36 62.089 4.264 -1.771 1.00 0.65 H new ATOM 0 HG23 ILE A 36 62.304 5.407 -3.118 1.00 0.65 H new ATOM 0 HD11 ILE A 36 66.305 6.048 -3.575 1.00 0.76 H new ATOM 0 HD12 ILE A 36 66.079 4.903 -2.231 1.00 0.76 H new ATOM 0 HD13 ILE A 36 64.977 4.864 -3.627 1.00 0.76 H new ATOM 554 N SER A 37 60.847 6.405 0.824 1.00 0.79 N ATOM 555 CA SER A 37 60.232 5.840 2.061 1.00 0.91 C ATOM 556 C SER A 37 60.070 4.322 1.932 1.00 0.85 C ATOM 557 O SER A 37 60.275 3.753 0.878 1.00 0.92 O ATOM 558 CB SER A 37 58.867 6.518 2.166 1.00 1.09 C ATOM 559 OG SER A 37 57.986 5.948 1.207 1.00 1.94 O ATOM 0 H SER A 37 60.235 7.005 0.271 1.00 0.79 H new ATOM 0 HA SER A 37 60.846 6.016 2.944 1.00 0.91 H new ATOM 0 HB2 SER A 37 58.461 6.392 3.170 1.00 1.09 H new ATOM 0 HB3 SER A 37 58.966 7.590 1.994 1.00 1.09 H new ATOM 0 HG SER A 37 57.108 6.379 1.272 1.00 1.94 H new ATOM 565 N THR A 38 59.704 3.665 2.999 1.00 0.88 N ATOM 566 CA THR A 38 59.527 2.186 2.943 1.00 1.02 C ATOM 567 C THR A 38 58.143 1.839 2.388 1.00 1.13 C ATOM 568 O THR A 38 57.881 0.718 2.001 1.00 1.48 O ATOM 569 CB THR A 38 59.654 1.718 4.391 1.00 1.12 C ATOM 570 OG1 THR A 38 59.511 0.305 4.446 1.00 1.47 O ATOM 571 CG2 THR A 38 58.562 2.376 5.230 1.00 1.25 C ATOM 0 H THR A 38 59.520 4.089 3.908 1.00 0.88 H new ATOM 0 HA THR A 38 60.259 1.707 2.293 1.00 1.02 H new ATOM 0 HB THR A 38 60.632 1.997 4.782 1.00 1.12 H new ATOM 0 HG1 THR A 38 59.434 0.020 5.381 1.00 1.47 H new ATOM 0 HG21 THR A 38 58.649 2.045 6.265 1.00 1.25 H new ATOM 0 HG22 THR A 38 58.672 3.460 5.185 1.00 1.25 H new ATOM 0 HG23 THR A 38 57.584 2.094 4.840 1.00 1.25 H new ATOM 579 N LYS A 39 57.254 2.794 2.351 1.00 1.09 N ATOM 580 CA LYS A 39 55.887 2.520 1.824 1.00 1.33 C ATOM 581 C LYS A 39 55.945 2.235 0.322 1.00 1.20 C ATOM 582 O LYS A 39 55.236 1.389 -0.187 1.00 1.45 O ATOM 583 CB LYS A 39 55.095 3.798 2.094 1.00 1.57 C ATOM 584 CG LYS A 39 53.614 3.547 1.806 1.00 2.27 C ATOM 585 CD LYS A 39 52.762 4.503 2.642 1.00 2.86 C ATOM 586 CE LYS A 39 51.384 4.661 1.995 1.00 3.52 C ATOM 587 NZ LYS A 39 51.226 6.127 1.782 1.00 4.37 N ATOM 0 H LYS A 39 57.415 3.752 2.663 1.00 1.09 H new ATOM 0 HA LYS A 39 55.431 1.649 2.295 1.00 1.33 H new ATOM 0 HB2 LYS A 39 55.228 4.109 3.130 1.00 1.57 H new ATOM 0 HB3 LYS A 39 55.467 4.609 1.467 1.00 1.57 H new ATOM 0 HG2 LYS A 39 53.409 3.693 0.745 1.00 2.27 H new ATOM 0 HG3 LYS A 39 53.357 2.514 2.041 1.00 2.27 H new ATOM 0 HD2 LYS A 39 52.657 4.120 3.657 1.00 2.86 H new ATOM 0 HD3 LYS A 39 53.253 5.473 2.717 1.00 2.86 H new ATOM 0 HE2 LYS A 39 51.325 4.116 1.053 1.00 3.52 H new ATOM 0 HE3 LYS A 39 50.598 4.268 2.640 1.00 3.52 H new ATOM 0 HZ1 LYS A 39 50.303 6.316 1.341 1.00 4.37 H new ATOM 0 HZ2 LYS A 39 51.280 6.619 2.697 1.00 4.37 H new ATOM 0 HZ3 LYS A 39 51.985 6.471 1.159 1.00 4.37 H new ATOM 601 N GLU A 40 56.782 2.935 -0.392 1.00 0.96 N ATOM 602 CA GLU A 40 56.880 2.704 -1.862 1.00 0.95 C ATOM 603 C GLU A 40 57.980 1.684 -2.164 1.00 0.84 C ATOM 604 O GLU A 40 58.004 1.074 -3.215 1.00 0.95 O ATOM 605 CB GLU A 40 57.232 4.069 -2.452 1.00 1.08 C ATOM 606 CG GLU A 40 56.054 5.027 -2.258 1.00 1.33 C ATOM 607 CD GLU A 40 55.101 4.914 -3.450 1.00 1.85 C ATOM 608 OE1 GLU A 40 54.613 3.822 -3.691 1.00 2.70 O ATOM 609 OE2 GLU A 40 54.876 5.921 -4.100 1.00 1.99 O ATOM 0 H GLU A 40 57.402 3.656 -0.023 1.00 0.96 H new ATOM 0 HA GLU A 40 55.957 2.305 -2.282 1.00 0.95 H new ATOM 0 HB2 GLU A 40 58.123 4.468 -1.967 1.00 1.08 H new ATOM 0 HB3 GLU A 40 57.464 3.970 -3.513 1.00 1.08 H new ATOM 0 HG2 GLU A 40 55.527 4.789 -1.334 1.00 1.33 H new ATOM 0 HG3 GLU A 40 56.416 6.051 -2.164 1.00 1.33 H new ATOM 616 N LEU A 41 58.891 1.492 -1.250 1.00 0.81 N ATOM 617 CA LEU A 41 59.988 0.512 -1.486 1.00 0.75 C ATOM 618 C LEU A 41 59.413 -0.813 -1.996 1.00 0.77 C ATOM 619 O LEU A 41 59.915 -1.395 -2.936 1.00 0.77 O ATOM 620 CB LEU A 41 60.650 0.321 -0.120 1.00 0.82 C ATOM 621 CG LEU A 41 62.082 0.855 -0.167 1.00 0.89 C ATOM 622 CD1 LEU A 41 62.821 0.444 1.108 1.00 1.10 C ATOM 623 CD2 LEU A 41 62.804 0.269 -1.383 1.00 1.20 C ATOM 0 H LEU A 41 58.923 1.971 -0.350 1.00 0.81 H new ATOM 0 HA LEU A 41 60.698 0.859 -2.237 1.00 0.75 H new ATOM 0 HB2 LEU A 41 60.081 0.844 0.648 1.00 0.82 H new ATOM 0 HB3 LEU A 41 60.653 -0.735 0.150 1.00 0.82 H new ATOM 0 HG LEU A 41 62.062 1.942 -0.243 1.00 0.89 H new ATOM 0 HD11 LEU A 41 63.842 0.824 1.075 1.00 1.10 H new ATOM 0 HD12 LEU A 41 62.307 0.858 1.976 1.00 1.10 H new ATOM 0 HD13 LEU A 41 62.841 -0.643 1.183 1.00 1.10 H new ATOM 0 HD21 LEU A 41 63.825 0.649 -1.418 1.00 1.20 H new ATOM 0 HD22 LEU A 41 62.824 -0.818 -1.305 1.00 1.20 H new ATOM 0 HD23 LEU A 41 62.278 0.558 -2.293 1.00 1.20 H new ATOM 635 N GLY A 42 58.363 -1.294 -1.385 1.00 0.88 N ATOM 636 CA GLY A 42 57.759 -2.579 -1.841 1.00 1.02 C ATOM 637 C GLY A 42 57.686 -2.590 -3.368 1.00 0.99 C ATOM 638 O GLY A 42 58.214 -3.470 -4.018 1.00 1.11 O ATOM 0 H GLY A 42 57.898 -0.853 -0.591 1.00 0.88 H new ATOM 0 HA2 GLY A 42 58.356 -3.420 -1.488 1.00 1.02 H new ATOM 0 HA3 GLY A 42 56.762 -2.696 -1.417 1.00 1.02 H new ATOM 642 N LYS A 43 57.043 -1.613 -3.947 1.00 0.91 N ATOM 643 CA LYS A 43 56.947 -1.567 -5.433 1.00 1.00 C ATOM 644 C LYS A 43 58.340 -1.350 -6.031 1.00 0.84 C ATOM 645 O LYS A 43 58.665 -1.868 -7.081 1.00 0.89 O ATOM 646 CB LYS A 43 56.037 -0.377 -5.739 1.00 1.12 C ATOM 647 CG LYS A 43 54.621 -0.680 -5.245 1.00 1.32 C ATOM 648 CD LYS A 43 53.728 0.542 -5.471 1.00 1.85 C ATOM 649 CE LYS A 43 52.734 0.247 -6.597 1.00 2.24 C ATOM 650 NZ LYS A 43 52.870 1.392 -7.539 1.00 2.80 N ATOM 0 H LYS A 43 56.581 -0.847 -3.457 1.00 0.91 H new ATOM 0 HA LYS A 43 56.553 -2.491 -5.856 1.00 1.00 H new ATOM 0 HB2 LYS A 43 56.419 0.521 -5.254 1.00 1.12 H new ATOM 0 HB3 LYS A 43 56.026 -0.180 -6.811 1.00 1.12 H new ATOM 0 HG2 LYS A 43 54.216 -1.542 -5.775 1.00 1.32 H new ATOM 0 HG3 LYS A 43 54.641 -0.938 -4.186 1.00 1.32 H new ATOM 0 HD2 LYS A 43 53.192 0.789 -4.554 1.00 1.85 H new ATOM 0 HD3 LYS A 43 54.337 1.409 -5.727 1.00 1.85 H new ATOM 0 HE2 LYS A 43 52.963 -0.698 -7.089 1.00 2.24 H new ATOM 0 HE3 LYS A 43 51.716 0.169 -6.215 1.00 2.24 H new ATOM 0 HZ1 LYS A 43 52.219 1.262 -8.340 1.00 2.80 H new ATOM 0 HZ2 LYS A 43 52.639 2.277 -7.045 1.00 2.80 H new ATOM 0 HZ3 LYS A 43 53.847 1.437 -7.892 1.00 2.80 H new ATOM 664 N VAL A 44 59.165 -0.591 -5.363 1.00 0.75 N ATOM 665 CA VAL A 44 60.540 -0.343 -5.882 1.00 0.68 C ATOM 666 C VAL A 44 61.317 -1.660 -5.950 1.00 0.68 C ATOM 667 O VAL A 44 62.014 -1.933 -6.907 1.00 0.76 O ATOM 668 CB VAL A 44 61.183 0.601 -4.865 1.00 0.72 C ATOM 669 CG1 VAL A 44 62.627 0.891 -5.279 1.00 1.10 C ATOM 670 CG2 VAL A 44 60.393 1.911 -4.816 1.00 1.70 C ATOM 0 H VAL A 44 58.946 -0.131 -4.479 1.00 0.75 H new ATOM 0 HA VAL A 44 60.534 0.081 -6.886 1.00 0.68 H new ATOM 0 HB VAL A 44 61.175 0.134 -3.880 1.00 0.72 H new ATOM 0 HG11 VAL A 44 63.085 1.564 -4.554 1.00 1.10 H new ATOM 0 HG12 VAL A 44 63.190 -0.042 -5.314 1.00 1.10 H new ATOM 0 HG13 VAL A 44 62.636 1.358 -6.264 1.00 1.10 H new ATOM 0 HG21 VAL A 44 60.850 2.585 -4.091 1.00 1.70 H new ATOM 0 HG22 VAL A 44 60.401 2.378 -5.801 1.00 1.70 H new ATOM 0 HG23 VAL A 44 59.364 1.705 -4.521 1.00 1.70 H new ATOM 680 N MET A 45 61.199 -2.476 -4.939 1.00 0.79 N ATOM 681 CA MET A 45 61.928 -3.777 -4.940 1.00 0.99 C ATOM 682 C MET A 45 61.505 -4.622 -6.144 1.00 1.03 C ATOM 683 O MET A 45 62.292 -5.354 -6.708 1.00 1.16 O ATOM 684 CB MET A 45 61.517 -4.457 -3.633 1.00 1.26 C ATOM 685 CG MET A 45 62.209 -3.763 -2.460 1.00 1.54 C ATOM 686 SD MET A 45 63.796 -4.570 -2.132 1.00 2.11 S ATOM 687 CE MET A 45 64.583 -3.184 -1.277 1.00 1.74 C ATOM 0 H MET A 45 60.629 -2.299 -4.112 1.00 0.79 H new ATOM 0 HA MET A 45 63.008 -3.647 -5.012 1.00 0.99 H new ATOM 0 HB2 MET A 45 60.435 -4.410 -3.511 1.00 1.26 H new ATOM 0 HB3 MET A 45 61.790 -5.512 -3.658 1.00 1.26 H new ATOM 0 HG2 MET A 45 62.365 -2.709 -2.688 1.00 1.54 H new ATOM 0 HG3 MET A 45 61.577 -3.807 -1.573 1.00 1.54 H new ATOM 0 HE1 MET A 45 65.558 -3.495 -0.901 1.00 1.74 H new ATOM 0 HE2 MET A 45 64.710 -2.353 -1.971 1.00 1.74 H new ATOM 0 HE3 MET A 45 63.956 -2.868 -0.443 1.00 1.74 H new ATOM 697 N ARG A 46 60.266 -4.526 -6.542 1.00 1.05 N ATOM 698 CA ARG A 46 59.796 -5.323 -7.711 1.00 1.22 C ATOM 699 C ARG A 46 60.503 -4.858 -8.986 1.00 1.26 C ATOM 700 O ARG A 46 60.705 -5.622 -9.909 1.00 1.51 O ATOM 701 CB ARG A 46 58.294 -5.051 -7.797 1.00 1.28 C ATOM 702 CG ARG A 46 57.585 -5.737 -6.628 1.00 1.46 C ATOM 703 CD ARG A 46 56.116 -5.970 -6.987 1.00 1.98 C ATOM 704 NE ARG A 46 55.363 -5.650 -5.742 1.00 2.34 N ATOM 705 CZ ARG A 46 54.323 -6.364 -5.407 1.00 2.82 C ATOM 706 NH1 ARG A 46 54.443 -7.652 -5.234 1.00 3.26 N ATOM 707 NH2 ARG A 46 53.164 -5.788 -5.245 1.00 3.34 N ATOM 0 H ARG A 46 59.559 -3.931 -6.109 1.00 1.05 H new ATOM 0 HA ARG A 46 60.011 -6.386 -7.601 1.00 1.22 H new ATOM 0 HB2 ARG A 46 58.106 -3.978 -7.771 1.00 1.28 H new ATOM 0 HB3 ARG A 46 57.900 -5.421 -8.743 1.00 1.28 H new ATOM 0 HG2 ARG A 46 58.070 -6.687 -6.402 1.00 1.46 H new ATOM 0 HG3 ARG A 46 57.658 -5.120 -5.732 1.00 1.46 H new ATOM 0 HD2 ARG A 46 55.805 -5.330 -7.813 1.00 1.98 H new ATOM 0 HD3 ARG A 46 55.944 -7.000 -7.299 1.00 1.98 H new ATOM 0 HE ARG A 46 55.660 -4.873 -5.152 1.00 2.34 H new ATOM 0 HH11 ARG A 46 55.350 -8.101 -5.361 1.00 3.26 H new ATOM 0 HH12 ARG A 46 53.630 -8.209 -4.972 1.00 3.26 H new ATOM 0 HH21 ARG A 46 53.072 -4.781 -5.380 1.00 3.34 H new ATOM 0 HH22 ARG A 46 52.350 -6.344 -4.983 1.00 3.34 H new ATOM 721 N MET A 47 60.884 -3.610 -9.043 1.00 1.11 N ATOM 722 CA MET A 47 61.580 -3.099 -10.258 1.00 1.26 C ATOM 723 C MET A 47 62.947 -3.770 -10.401 1.00 1.19 C ATOM 724 O MET A 47 63.185 -4.531 -11.319 1.00 1.31 O ATOM 725 CB MET A 47 61.741 -1.597 -10.020 1.00 1.28 C ATOM 726 CG MET A 47 60.365 -0.966 -9.796 1.00 1.46 C ATOM 727 SD MET A 47 59.973 0.132 -11.180 1.00 1.99 S ATOM 728 CE MET A 47 61.407 1.224 -11.016 1.00 2.19 C ATOM 0 H MET A 47 60.743 -2.924 -8.302 1.00 1.11 H new ATOM 0 HA MET A 47 61.025 -3.308 -11.173 1.00 1.26 H new ATOM 0 HB2 MET A 47 62.379 -1.421 -9.154 1.00 1.28 H new ATOM 0 HB3 MET A 47 62.231 -1.133 -10.876 1.00 1.28 H new ATOM 0 HG2 MET A 47 59.606 -1.744 -9.709 1.00 1.46 H new ATOM 0 HG3 MET A 47 60.357 -0.407 -8.861 1.00 1.46 H new ATOM 0 HE1 MET A 47 61.070 2.238 -10.801 1.00 2.19 H new ATOM 0 HE2 MET A 47 62.041 0.872 -10.202 1.00 2.19 H new ATOM 0 HE3 MET A 47 61.975 1.220 -11.946 1.00 2.19 H new ATOM 738 N LEU A 48 63.847 -3.498 -9.497 1.00 1.09 N ATOM 739 CA LEU A 48 65.199 -4.123 -9.576 1.00 1.18 C ATOM 740 C LEU A 48 65.067 -5.632 -9.789 1.00 1.51 C ATOM 741 O LEU A 48 65.705 -6.209 -10.647 1.00 1.89 O ATOM 742 CB LEU A 48 65.849 -3.831 -8.225 1.00 1.18 C ATOM 743 CG LEU A 48 65.947 -2.318 -8.018 1.00 1.35 C ATOM 744 CD1 LEU A 48 66.819 -2.025 -6.797 1.00 2.05 C ATOM 745 CD2 LEU A 48 66.574 -1.674 -9.257 1.00 1.70 C ATOM 0 H LEU A 48 63.705 -2.870 -8.706 1.00 1.09 H new ATOM 0 HA LEU A 48 65.788 -3.732 -10.405 1.00 1.18 H new ATOM 0 HB2 LEU A 48 65.263 -4.281 -7.423 1.00 1.18 H new ATOM 0 HB3 LEU A 48 66.842 -4.279 -8.184 1.00 1.18 H new ATOM 0 HG LEU A 48 64.950 -1.908 -7.859 1.00 1.35 H new ATOM 0 HD11 LEU A 48 66.889 -0.947 -6.650 1.00 2.05 H new ATOM 0 HD12 LEU A 48 66.374 -2.484 -5.914 1.00 2.05 H new ATOM 0 HD13 LEU A 48 67.817 -2.435 -6.956 1.00 2.05 H new ATOM 0 HD21 LEU A 48 66.644 -0.596 -9.111 1.00 1.70 H new ATOM 0 HD22 LEU A 48 67.571 -2.085 -9.415 1.00 1.70 H new ATOM 0 HD23 LEU A 48 65.954 -1.882 -10.129 1.00 1.70 H new ATOM 757 N GLY A 49 64.241 -6.274 -9.009 1.00 1.56 N ATOM 758 CA GLY A 49 64.063 -7.746 -9.161 1.00 1.97 C ATOM 759 C GLY A 49 63.919 -8.395 -7.781 1.00 1.69 C ATOM 760 O GLY A 49 64.374 -9.499 -7.555 1.00 1.87 O ATOM 0 H GLY A 49 63.682 -5.843 -8.273 1.00 1.56 H new ATOM 0 HA2 GLY A 49 63.180 -7.955 -9.765 1.00 1.97 H new ATOM 0 HA3 GLY A 49 64.917 -8.173 -9.687 1.00 1.97 H new ATOM 764 N GLN A 50 63.288 -7.723 -6.857 1.00 1.38 N ATOM 765 CA GLN A 50 63.116 -8.307 -5.495 1.00 1.26 C ATOM 766 C GLN A 50 61.629 -8.361 -5.132 1.00 1.19 C ATOM 767 O GLN A 50 60.821 -7.638 -5.679 1.00 1.25 O ATOM 768 CB GLN A 50 63.866 -7.358 -4.559 1.00 1.39 C ATOM 769 CG GLN A 50 65.245 -7.046 -5.146 1.00 1.69 C ATOM 770 CD GLN A 50 66.329 -7.427 -4.136 1.00 2.12 C ATOM 771 OE1 GLN A 50 66.063 -8.119 -3.174 1.00 2.58 O ATOM 772 NE2 GLN A 50 67.550 -7.002 -4.316 1.00 2.76 N ATOM 0 H GLN A 50 62.884 -6.795 -6.986 1.00 1.38 H new ATOM 0 HA GLN A 50 63.497 -9.326 -5.428 1.00 1.26 H new ATOM 0 HB2 GLN A 50 63.298 -6.437 -4.427 1.00 1.39 H new ATOM 0 HB3 GLN A 50 63.973 -7.811 -3.573 1.00 1.39 H new ATOM 0 HG2 GLN A 50 65.389 -7.597 -6.075 1.00 1.69 H new ATOM 0 HG3 GLN A 50 65.317 -5.986 -5.390 1.00 1.69 H new ATOM 0 HE21 GLN A 50 67.774 -6.421 -5.124 1.00 2.76 H new ATOM 0 HE22 GLN A 50 68.280 -7.251 -3.649 1.00 2.76 H new ATOM 781 N ASN A 51 61.260 -9.215 -4.215 1.00 1.22 N ATOM 782 CA ASN A 51 59.823 -9.312 -3.826 1.00 1.29 C ATOM 783 C ASN A 51 59.685 -9.386 -2.303 1.00 1.25 C ATOM 784 O ASN A 51 59.246 -10.384 -1.766 1.00 1.41 O ATOM 785 CB ASN A 51 59.328 -10.607 -4.471 1.00 1.54 C ATOM 786 CG ASN A 51 57.860 -10.451 -4.870 1.00 1.88 C ATOM 787 OD1 ASN A 51 57.508 -10.633 -6.019 1.00 2.25 O ATOM 788 ND2 ASN A 51 56.982 -10.119 -3.964 1.00 2.57 N ATOM 0 H ASN A 51 61.889 -9.847 -3.720 1.00 1.22 H new ATOM 0 HA ASN A 51 59.249 -8.445 -4.152 1.00 1.29 H new ATOM 0 HB2 ASN A 51 59.931 -10.842 -5.348 1.00 1.54 H new ATOM 0 HB3 ASN A 51 59.440 -11.438 -3.775 1.00 1.54 H new ATOM 0 HD21 ASN A 51 56.000 -10.012 -4.220 1.00 2.57 H new ATOM 0 HD22 ASN A 51 57.277 -9.966 -3.000 1.00 2.57 H new ATOM 795 N PRO A 52 60.063 -8.318 -1.656 1.00 1.15 N ATOM 796 CA PRO A 52 59.980 -8.255 -0.178 1.00 1.20 C ATOM 797 C PRO A 52 58.528 -8.071 0.271 1.00 1.33 C ATOM 798 O PRO A 52 57.735 -7.437 -0.398 1.00 1.45 O ATOM 799 CB PRO A 52 60.819 -7.031 0.175 1.00 1.19 C ATOM 800 CG PRO A 52 60.795 -6.172 -1.050 1.00 1.20 C ATOM 801 CD PRO A 52 60.602 -7.084 -2.236 1.00 1.14 C ATOM 0 HA PRO A 52 60.333 -9.163 0.310 1.00 1.20 H new ATOM 0 HB2 PRO A 52 60.404 -6.504 1.034 1.00 1.19 H new ATOM 0 HB3 PRO A 52 61.838 -7.315 0.437 1.00 1.19 H new ATOM 0 HG2 PRO A 52 59.987 -5.442 -0.991 1.00 1.20 H new ATOM 0 HG3 PRO A 52 61.725 -5.611 -1.144 1.00 1.20 H new ATOM 0 HD2 PRO A 52 59.914 -6.652 -2.963 1.00 1.14 H new ATOM 0 HD3 PRO A 52 61.543 -7.266 -2.756 1.00 1.14 H new ATOM 809 N THR A 53 58.174 -8.620 1.401 1.00 1.39 N ATOM 810 CA THR A 53 56.775 -8.478 1.897 1.00 1.58 C ATOM 811 C THR A 53 56.583 -7.103 2.543 1.00 1.47 C ATOM 812 O THR A 53 57.506 -6.316 2.614 1.00 1.27 O ATOM 813 CB THR A 53 56.605 -9.585 2.941 1.00 1.77 C ATOM 814 OG1 THR A 53 57.865 -10.187 3.208 1.00 1.69 O ATOM 815 CG2 THR A 53 55.633 -10.643 2.416 1.00 1.97 C ATOM 0 H THR A 53 58.794 -9.162 2.003 1.00 1.39 H new ATOM 0 HA THR A 53 56.043 -8.561 1.093 1.00 1.58 H new ATOM 0 HB THR A 53 56.208 -9.155 3.860 1.00 1.77 H new ATOM 0 HG1 THR A 53 57.734 -10.992 3.751 1.00 1.69 H new ATOM 0 HG21 THR A 53 55.514 -11.430 3.161 1.00 1.97 H new ATOM 0 HG22 THR A 53 54.666 -10.182 2.218 1.00 1.97 H new ATOM 0 HG23 THR A 53 56.026 -11.073 1.495 1.00 1.97 H new ATOM 823 N PRO A 54 55.383 -6.863 2.997 1.00 1.64 N ATOM 824 CA PRO A 54 55.062 -5.570 3.649 1.00 1.63 C ATOM 825 C PRO A 54 55.695 -5.508 5.042 1.00 1.55 C ATOM 826 O PRO A 54 56.257 -4.506 5.436 1.00 1.47 O ATOM 827 CB PRO A 54 53.539 -5.583 3.741 1.00 1.92 C ATOM 828 CG PRO A 54 53.163 -7.031 3.729 1.00 2.08 C ATOM 829 CD PRO A 54 54.225 -7.760 2.946 1.00 1.93 C ATOM 0 HA PRO A 54 55.441 -4.706 3.103 1.00 1.63 H new ATOM 0 HB2 PRO A 54 53.194 -5.093 4.652 1.00 1.92 H new ATOM 0 HB3 PRO A 54 53.088 -5.051 2.903 1.00 1.92 H new ATOM 0 HG2 PRO A 54 53.099 -7.420 4.745 1.00 2.08 H new ATOM 0 HG3 PRO A 54 52.184 -7.171 3.271 1.00 2.08 H new ATOM 0 HD2 PRO A 54 54.452 -8.730 3.389 1.00 1.93 H new ATOM 0 HD3 PRO A 54 53.908 -7.944 1.920 1.00 1.93 H new ATOM 837 N GLU A 55 55.611 -6.576 5.788 1.00 1.61 N ATOM 838 CA GLU A 55 56.210 -6.581 7.153 1.00 1.58 C ATOM 839 C GLU A 55 57.735 -6.680 7.059 1.00 1.42 C ATOM 840 O GLU A 55 58.452 -6.233 7.934 1.00 1.36 O ATOM 841 CB GLU A 55 55.632 -7.824 7.831 1.00 1.74 C ATOM 842 CG GLU A 55 55.363 -7.526 9.306 1.00 2.16 C ATOM 843 CD GLU A 55 54.021 -8.135 9.715 1.00 2.56 C ATOM 844 OE1 GLU A 55 53.317 -8.610 8.837 1.00 3.10 O ATOM 845 OE2 GLU A 55 53.719 -8.118 10.896 1.00 2.83 O ATOM 0 H GLU A 55 55.154 -7.445 5.511 1.00 1.61 H new ATOM 0 HA GLU A 55 55.985 -5.671 7.709 1.00 1.58 H new ATOM 0 HB2 GLU A 55 54.708 -8.124 7.336 1.00 1.74 H new ATOM 0 HB3 GLU A 55 56.328 -8.658 7.739 1.00 1.74 H new ATOM 0 HG2 GLU A 55 56.163 -7.936 9.922 1.00 2.16 H new ATOM 0 HG3 GLU A 55 55.352 -6.449 9.474 1.00 2.16 H new ATOM 852 N GLU A 56 58.236 -7.262 6.004 1.00 1.38 N ATOM 853 CA GLU A 56 59.714 -7.390 5.851 1.00 1.26 C ATOM 854 C GLU A 56 60.335 -6.024 5.551 1.00 1.14 C ATOM 855 O GLU A 56 61.457 -5.746 5.925 1.00 1.07 O ATOM 856 CB GLU A 56 59.907 -8.337 4.668 1.00 1.32 C ATOM 857 CG GLU A 56 60.219 -9.744 5.184 1.00 2.10 C ATOM 858 CD GLU A 56 61.699 -10.056 4.954 1.00 2.79 C ATOM 859 OE1 GLU A 56 62.065 -10.289 3.813 1.00 3.18 O ATOM 860 OE2 GLU A 56 62.441 -10.057 5.922 1.00 3.40 O ATOM 0 H GLU A 56 57.686 -7.655 5.240 1.00 1.38 H new ATOM 0 HA GLU A 56 60.193 -7.764 6.756 1.00 1.26 H new ATOM 0 HB2 GLU A 56 59.007 -8.355 4.053 1.00 1.32 H new ATOM 0 HB3 GLU A 56 60.720 -7.982 4.034 1.00 1.32 H new ATOM 0 HG2 GLU A 56 59.982 -9.814 6.246 1.00 2.10 H new ATOM 0 HG3 GLU A 56 59.598 -10.477 4.670 1.00 2.10 H new ATOM 867 N LEU A 57 59.614 -5.171 4.877 1.00 1.17 N ATOM 868 CA LEU A 57 60.162 -3.823 4.550 1.00 1.13 C ATOM 869 C LEU A 57 60.461 -3.042 5.834 1.00 1.06 C ATOM 870 O LEU A 57 61.597 -2.917 6.247 1.00 1.02 O ATOM 871 CB LEU A 57 59.059 -3.130 3.749 1.00 1.24 C ATOM 872 CG LEU A 57 59.581 -2.784 2.354 1.00 1.41 C ATOM 873 CD1 LEU A 57 60.171 -4.036 1.703 1.00 1.93 C ATOM 874 CD2 LEU A 57 58.429 -2.258 1.496 1.00 1.87 C ATOM 0 H LEU A 57 58.668 -5.349 4.538 1.00 1.17 H new ATOM 0 HA LEU A 57 61.096 -3.885 3.992 1.00 1.13 H new ATOM 0 HB2 LEU A 57 58.188 -3.781 3.672 1.00 1.24 H new ATOM 0 HB3 LEU A 57 58.736 -2.225 4.263 1.00 1.24 H new ATOM 0 HG LEU A 57 60.354 -2.020 2.435 1.00 1.41 H new ATOM 0 HD11 LEU A 57 60.543 -3.788 0.709 1.00 1.93 H new ATOM 0 HD12 LEU A 57 60.992 -4.412 2.314 1.00 1.93 H new ATOM 0 HD13 LEU A 57 59.400 -4.802 1.622 1.00 1.93 H new ATOM 0 HD21 LEU A 57 58.800 -2.011 0.501 1.00 1.87 H new ATOM 0 HD22 LEU A 57 57.656 -3.023 1.416 1.00 1.87 H new ATOM 0 HD23 LEU A 57 58.009 -1.365 1.959 1.00 1.87 H new ATOM 886 N GLN A 58 59.448 -2.513 6.464 1.00 1.09 N ATOM 887 CA GLN A 58 59.667 -1.735 7.718 1.00 1.08 C ATOM 888 C GLN A 58 60.697 -2.429 8.612 1.00 1.04 C ATOM 889 O GLN A 58 61.759 -1.902 8.877 1.00 1.05 O ATOM 890 CB GLN A 58 58.299 -1.706 8.402 1.00 1.15 C ATOM 891 CG GLN A 58 58.322 -0.693 9.548 1.00 1.39 C ATOM 892 CD GLN A 58 58.825 0.655 9.031 1.00 1.62 C ATOM 893 OE1 GLN A 58 58.042 1.507 8.661 1.00 2.20 O ATOM 894 NE2 GLN A 58 60.108 0.885 8.988 1.00 1.88 N ATOM 0 H GLN A 58 58.476 -2.586 6.164 1.00 1.09 H new ATOM 0 HA GLN A 58 60.052 -0.735 7.518 1.00 1.08 H new ATOM 0 HB2 GLN A 58 57.526 -1.438 7.682 1.00 1.15 H new ATOM 0 HB3 GLN A 58 58.050 -2.696 8.783 1.00 1.15 H new ATOM 0 HG2 GLN A 58 57.323 -0.582 9.969 1.00 1.39 H new ATOM 0 HG3 GLN A 58 58.968 -1.050 10.350 1.00 1.39 H new ATOM 0 HE21 GLN A 58 60.765 0.169 9.299 1.00 1.88 H new ATOM 0 HE22 GLN A 58 60.454 1.780 8.644 1.00 1.88 H new ATOM 903 N GLU A 59 60.390 -3.605 9.085 1.00 1.07 N ATOM 904 CA GLU A 59 61.348 -4.330 9.970 1.00 1.09 C ATOM 905 C GLU A 59 62.779 -4.202 9.436 1.00 1.07 C ATOM 906 O GLU A 59 63.712 -3.995 10.186 1.00 1.08 O ATOM 907 CB GLU A 59 60.891 -5.789 9.935 1.00 1.17 C ATOM 908 CG GLU A 59 60.901 -6.361 11.355 1.00 1.28 C ATOM 909 CD GLU A 59 61.043 -7.882 11.293 1.00 1.84 C ATOM 910 OE1 GLU A 59 62.159 -8.346 11.129 1.00 2.48 O ATOM 911 OE2 GLU A 59 60.033 -8.558 11.408 1.00 2.18 O ATOM 0 H GLU A 59 59.516 -4.097 8.897 1.00 1.07 H new ATOM 0 HA GLU A 59 61.356 -3.926 10.982 1.00 1.09 H new ATOM 0 HB2 GLU A 59 59.889 -5.857 9.511 1.00 1.17 H new ATOM 0 HB3 GLU A 59 61.550 -6.372 9.292 1.00 1.17 H new ATOM 0 HG2 GLU A 59 61.725 -5.932 11.925 1.00 1.28 H new ATOM 0 HG3 GLU A 59 59.980 -6.092 11.873 1.00 1.28 H new ATOM 918 N MET A 60 62.961 -4.325 8.150 1.00 1.08 N ATOM 919 CA MET A 60 64.336 -4.211 7.580 1.00 1.09 C ATOM 920 C MET A 60 64.784 -2.747 7.553 1.00 1.10 C ATOM 921 O MET A 60 65.958 -2.449 7.445 1.00 1.47 O ATOM 922 CB MET A 60 64.224 -4.762 6.159 1.00 1.09 C ATOM 923 CG MET A 60 64.549 -6.256 6.163 1.00 1.42 C ATOM 924 SD MET A 60 64.798 -6.827 4.463 1.00 1.89 S ATOM 925 CE MET A 60 66.084 -8.047 4.823 1.00 1.71 C ATOM 0 H MET A 60 62.221 -4.499 7.470 1.00 1.08 H new ATOM 0 HA MET A 60 65.071 -4.755 8.173 1.00 1.09 H new ATOM 0 HB2 MET A 60 63.218 -4.599 5.773 1.00 1.09 H new ATOM 0 HB3 MET A 60 64.909 -4.232 5.497 1.00 1.09 H new ATOM 0 HG2 MET A 60 65.445 -6.442 6.755 1.00 1.42 H new ATOM 0 HG3 MET A 60 63.737 -6.814 6.630 1.00 1.42 H new ATOM 0 HE1 MET A 60 66.193 -8.722 3.974 1.00 1.71 H new ATOM 0 HE2 MET A 60 67.030 -7.536 5.005 1.00 1.71 H new ATOM 0 HE3 MET A 60 65.805 -8.619 5.708 1.00 1.71 H new ATOM 935 N ILE A 61 63.860 -1.830 7.647 1.00 0.91 N ATOM 936 CA ILE A 61 64.238 -0.386 7.622 1.00 0.95 C ATOM 937 C ILE A 61 64.224 0.193 9.039 1.00 0.94 C ATOM 938 O ILE A 61 64.967 1.102 9.355 1.00 1.06 O ATOM 939 CB ILE A 61 63.170 0.284 6.757 1.00 1.03 C ATOM 940 CG1 ILE A 61 63.422 -0.058 5.287 1.00 1.35 C ATOM 941 CG2 ILE A 61 63.236 1.800 6.945 1.00 1.55 C ATOM 942 CD1 ILE A 61 62.154 -0.658 4.677 1.00 1.56 C ATOM 0 H ILE A 61 62.861 -2.016 7.740 1.00 0.91 H new ATOM 0 HA ILE A 61 65.242 -0.228 7.228 1.00 0.95 H new ATOM 0 HB ILE A 61 62.184 -0.075 7.053 1.00 1.03 H new ATOM 0 HG12 ILE A 61 63.713 0.838 4.739 1.00 1.35 H new ATOM 0 HG13 ILE A 61 64.248 -0.765 5.204 1.00 1.35 H new ATOM 0 HG21 ILE A 61 62.474 2.277 6.328 1.00 1.55 H new ATOM 0 HG22 ILE A 61 63.060 2.045 7.992 1.00 1.55 H new ATOM 0 HG23 ILE A 61 64.221 2.161 6.649 1.00 1.55 H new ATOM 0 HD11 ILE A 61 62.334 -0.901 3.630 1.00 1.56 H new ATOM 0 HD12 ILE A 61 61.883 -1.564 5.219 1.00 1.56 H new ATOM 0 HD13 ILE A 61 61.340 0.064 4.747 1.00 1.56 H new ATOM 954 N ASP A 62 63.389 -0.326 9.896 1.00 1.09 N ATOM 955 CA ASP A 62 63.334 0.197 11.292 1.00 1.09 C ATOM 956 C ASP A 62 64.639 -0.117 12.026 1.00 1.11 C ATOM 957 O ASP A 62 64.877 0.355 13.120 1.00 1.24 O ATOM 958 CB ASP A 62 62.161 -0.536 11.944 1.00 1.22 C ATOM 959 CG ASP A 62 61.777 0.171 13.246 1.00 1.40 C ATOM 960 OD1 ASP A 62 62.084 1.345 13.372 1.00 1.87 O ATOM 961 OD2 ASP A 62 61.182 -0.474 14.093 1.00 1.91 O ATOM 0 H ASP A 62 62.743 -1.088 9.692 1.00 1.09 H new ATOM 0 HA ASP A 62 63.206 1.279 11.323 1.00 1.09 H new ATOM 0 HB2 ASP A 62 61.309 -0.558 11.265 1.00 1.22 H new ATOM 0 HB3 ASP A 62 62.433 -1.572 12.147 1.00 1.22 H new ATOM 966 N GLU A 63 65.487 -0.912 11.433 1.00 1.18 N ATOM 967 CA GLU A 63 66.777 -1.257 12.096 1.00 1.31 C ATOM 968 C GLU A 63 67.953 -0.704 11.289 1.00 1.18 C ATOM 969 O GLU A 63 69.100 -0.852 11.665 1.00 1.41 O ATOM 970 CB GLU A 63 66.814 -2.785 12.116 1.00 1.50 C ATOM 971 CG GLU A 63 66.244 -3.295 13.441 1.00 1.93 C ATOM 972 CD GLU A 63 66.051 -4.811 13.364 1.00 1.91 C ATOM 973 OE1 GLU A 63 66.980 -5.486 12.950 1.00 2.24 O ATOM 974 OE2 GLU A 63 64.979 -5.271 13.721 1.00 2.33 O ATOM 0 H GLU A 63 65.342 -1.338 10.518 1.00 1.18 H new ATOM 0 HA GLU A 63 66.852 -0.833 13.097 1.00 1.31 H new ATOM 0 HB2 GLU A 63 66.236 -3.184 11.282 1.00 1.50 H new ATOM 0 HB3 GLU A 63 67.838 -3.136 11.990 1.00 1.50 H new ATOM 0 HG2 GLU A 63 66.919 -3.045 14.260 1.00 1.93 H new ATOM 0 HG3 GLU A 63 65.292 -2.807 13.652 1.00 1.93 H new ATOM 981 N VAL A 64 67.683 -0.072 10.179 1.00 0.93 N ATOM 982 CA VAL A 64 68.792 0.484 9.353 1.00 0.92 C ATOM 983 C VAL A 64 68.809 2.015 9.447 1.00 0.95 C ATOM 984 O VAL A 64 69.825 2.648 9.239 1.00 1.37 O ATOM 985 CB VAL A 64 68.494 0.010 7.922 1.00 0.91 C ATOM 986 CG1 VAL A 64 67.555 0.993 7.216 1.00 1.66 C ATOM 987 CG2 VAL A 64 69.805 -0.091 7.140 1.00 1.51 C ATOM 0 H VAL A 64 66.745 0.083 9.809 1.00 0.93 H new ATOM 0 HA VAL A 64 69.774 0.149 9.687 1.00 0.92 H new ATOM 0 HB VAL A 64 68.011 -0.966 7.967 1.00 0.91 H new ATOM 0 HG11 VAL A 64 67.355 0.642 6.204 1.00 1.66 H new ATOM 0 HG12 VAL A 64 66.618 1.062 7.768 1.00 1.66 H new ATOM 0 HG13 VAL A 64 68.023 1.976 7.173 1.00 1.66 H new ATOM 0 HG21 VAL A 64 69.598 -0.427 6.124 1.00 1.51 H new ATOM 0 HG22 VAL A 64 70.286 0.887 7.108 1.00 1.51 H new ATOM 0 HG23 VAL A 64 70.467 -0.805 7.630 1.00 1.51 H new ATOM 997 N ASP A 65 67.692 2.613 9.764 1.00 0.96 N ATOM 998 CA ASP A 65 67.647 4.099 9.875 1.00 1.02 C ATOM 999 C ASP A 65 68.623 4.574 10.956 1.00 1.06 C ATOM 1000 O ASP A 65 68.382 4.417 12.136 1.00 1.22 O ATOM 1001 CB ASP A 65 66.206 4.425 10.273 1.00 1.24 C ATOM 1002 CG ASP A 65 65.630 5.463 9.308 1.00 1.68 C ATOM 1003 OD1 ASP A 65 66.076 5.502 8.173 1.00 2.50 O ATOM 1004 OD2 ASP A 65 64.751 6.204 9.721 1.00 1.96 O ATOM 0 H ASP A 65 66.810 2.137 9.951 1.00 0.96 H new ATOM 0 HA ASP A 65 67.933 4.593 8.946 1.00 1.02 H new ATOM 0 HB2 ASP A 65 65.599 3.520 10.254 1.00 1.24 H new ATOM 0 HB3 ASP A 65 66.177 4.807 11.294 1.00 1.24 H new ATOM 1009 N GLU A 66 69.725 5.150 10.561 1.00 1.15 N ATOM 1010 CA GLU A 66 70.717 5.629 11.566 1.00 1.37 C ATOM 1011 C GLU A 66 70.218 6.911 12.238 1.00 1.34 C ATOM 1012 O GLU A 66 70.746 7.342 13.243 1.00 1.62 O ATOM 1013 CB GLU A 66 71.991 5.903 10.765 1.00 1.74 C ATOM 1014 CG GLU A 66 73.211 5.465 11.576 1.00 1.95 C ATOM 1015 CD GLU A 66 74.128 6.666 11.806 1.00 2.73 C ATOM 1016 OE1 GLU A 66 73.639 7.782 11.738 1.00 3.39 O ATOM 1017 OE2 GLU A 66 75.304 6.450 12.047 1.00 3.12 O ATOM 0 H GLU A 66 69.982 5.310 9.587 1.00 1.15 H new ATOM 0 HA GLU A 66 70.883 4.901 12.360 1.00 1.37 H new ATOM 0 HB2 GLU A 66 71.960 5.365 9.817 1.00 1.74 H new ATOM 0 HB3 GLU A 66 72.062 6.964 10.527 1.00 1.74 H new ATOM 0 HG2 GLU A 66 72.895 5.047 12.532 1.00 1.95 H new ATOM 0 HG3 GLU A 66 73.750 4.679 11.047 1.00 1.95 H new ATOM 1024 N ASP A 67 69.203 7.523 11.692 1.00 1.42 N ATOM 1025 CA ASP A 67 68.672 8.775 12.302 1.00 1.67 C ATOM 1026 C ASP A 67 67.185 8.615 12.631 1.00 1.70 C ATOM 1027 O ASP A 67 66.618 9.388 13.377 1.00 2.12 O ATOM 1028 CB ASP A 67 68.872 9.851 11.233 1.00 2.50 C ATOM 1029 CG ASP A 67 68.241 9.389 9.919 1.00 3.17 C ATOM 1030 OD1 ASP A 67 67.182 8.788 9.973 1.00 3.45 O ATOM 1031 OD2 ASP A 67 68.829 9.645 8.881 1.00 3.83 O ATOM 0 H ASP A 67 68.719 7.211 10.850 1.00 1.42 H new ATOM 0 HA ASP A 67 69.177 9.027 13.234 1.00 1.67 H new ATOM 0 HB2 ASP A 67 68.419 10.788 11.556 1.00 2.50 H new ATOM 0 HB3 ASP A 67 69.935 10.043 11.090 1.00 2.50 H new ATOM 1036 N GLY A 68 66.550 7.618 12.078 1.00 1.77 N ATOM 1037 CA GLY A 68 65.101 7.410 12.359 1.00 2.43 C ATOM 1038 C GLY A 68 64.284 8.469 11.618 1.00 2.01 C ATOM 1039 O GLY A 68 63.223 8.869 12.058 1.00 2.65 O ATOM 0 H GLY A 68 66.971 6.939 11.444 1.00 1.77 H new ATOM 0 HA2 GLY A 68 64.797 6.412 12.042 1.00 2.43 H new ATOM 0 HA3 GLY A 68 64.914 7.474 13.431 1.00 2.43 H new ATOM 1043 N SER A 69 64.770 8.929 10.498 1.00 1.59 N ATOM 1044 CA SER A 69 64.023 9.964 9.727 1.00 1.99 C ATOM 1045 C SER A 69 62.657 9.423 9.297 1.00 1.42 C ATOM 1046 O SER A 69 61.757 10.172 8.969 1.00 1.97 O ATOM 1047 CB SER A 69 64.896 10.250 8.505 1.00 2.89 C ATOM 1048 OG SER A 69 64.685 9.237 7.532 1.00 3.53 O ATOM 0 H SER A 69 65.653 8.633 10.083 1.00 1.59 H new ATOM 0 HA SER A 69 63.835 10.862 10.315 1.00 1.99 H new ATOM 0 HB2 SER A 69 64.651 11.227 8.089 1.00 2.89 H new ATOM 0 HB3 SER A 69 65.947 10.281 8.793 1.00 2.89 H new ATOM 0 HG SER A 69 65.242 9.417 6.746 1.00 3.53 H new ATOM 1054 N GLY A 70 62.493 8.128 9.296 1.00 1.23 N ATOM 1055 CA GLY A 70 61.185 7.543 8.887 1.00 1.51 C ATOM 1056 C GLY A 70 61.287 7.008 7.457 1.00 1.28 C ATOM 1057 O GLY A 70 60.638 6.046 7.097 1.00 1.42 O ATOM 0 H GLY A 70 63.208 7.450 9.561 1.00 1.23 H new ATOM 0 HA2 GLY A 70 60.906 6.739 9.568 1.00 1.51 H new ATOM 0 HA3 GLY A 70 60.402 8.299 8.948 1.00 1.51 H new ATOM 1061 N THR A 71 62.097 7.623 6.639 1.00 1.12 N ATOM 1062 CA THR A 71 62.238 7.148 5.233 1.00 0.98 C ATOM 1063 C THR A 71 63.629 6.545 5.017 1.00 0.88 C ATOM 1064 O THR A 71 64.424 6.455 5.932 1.00 0.92 O ATOM 1065 CB THR A 71 62.052 8.397 4.371 1.00 1.11 C ATOM 1066 OG1 THR A 71 62.845 9.454 4.894 1.00 1.83 O ATOM 1067 CG2 THR A 71 60.578 8.809 4.380 1.00 1.34 C ATOM 0 H THR A 71 62.667 8.433 6.883 1.00 1.12 H new ATOM 0 HA THR A 71 61.514 6.372 4.984 1.00 0.98 H new ATOM 0 HB THR A 71 62.361 8.183 3.348 1.00 1.11 H new ATOM 0 HG1 THR A 71 62.728 10.255 4.342 1.00 1.83 H new ATOM 0 HG21 THR A 71 60.445 9.699 3.766 1.00 1.34 H new ATOM 0 HG22 THR A 71 59.971 7.997 3.979 1.00 1.34 H new ATOM 0 HG23 THR A 71 60.267 9.024 5.402 1.00 1.34 H new ATOM 1075 N VAL A 72 63.930 6.129 3.817 1.00 0.83 N ATOM 1076 CA VAL A 72 65.267 5.528 3.552 1.00 0.76 C ATOM 1077 C VAL A 72 66.123 6.485 2.716 1.00 0.68 C ATOM 1078 O VAL A 72 65.851 6.724 1.557 1.00 0.72 O ATOM 1079 CB VAL A 72 64.981 4.244 2.770 1.00 0.79 C ATOM 1080 CG1 VAL A 72 66.214 3.344 2.804 1.00 0.87 C ATOM 1081 CG2 VAL A 72 63.799 3.509 3.407 1.00 1.02 C ATOM 0 H VAL A 72 63.308 6.179 3.010 1.00 0.83 H new ATOM 0 HA VAL A 72 65.817 5.330 4.472 1.00 0.76 H new ATOM 0 HB VAL A 72 64.739 4.495 1.737 1.00 0.79 H new ATOM 0 HG11 VAL A 72 66.012 2.429 2.247 1.00 0.87 H new ATOM 0 HG12 VAL A 72 67.058 3.865 2.351 1.00 0.87 H new ATOM 0 HG13 VAL A 72 66.454 3.095 3.838 1.00 0.87 H new ATOM 0 HG21 VAL A 72 63.596 2.595 2.849 1.00 1.02 H new ATOM 0 HG22 VAL A 72 64.040 3.258 4.440 1.00 1.02 H new ATOM 0 HG23 VAL A 72 62.918 4.150 3.386 1.00 1.02 H new ATOM 1091 N ASP A 73 67.157 7.032 3.297 1.00 0.72 N ATOM 1092 CA ASP A 73 68.031 7.969 2.532 1.00 0.76 C ATOM 1093 C ASP A 73 69.197 7.203 1.903 1.00 0.83 C ATOM 1094 O ASP A 73 69.460 6.066 2.244 1.00 1.49 O ATOM 1095 CB ASP A 73 68.543 8.969 3.569 1.00 0.98 C ATOM 1096 CG ASP A 73 68.766 10.328 2.899 1.00 1.30 C ATOM 1097 OD1 ASP A 73 69.767 10.471 2.218 1.00 1.99 O ATOM 1098 OD2 ASP A 73 67.932 11.199 3.081 1.00 1.89 O ATOM 0 H ASP A 73 67.434 6.871 4.265 1.00 0.72 H new ATOM 0 HA ASP A 73 67.498 8.463 1.719 1.00 0.76 H new ATOM 0 HB2 ASP A 73 67.824 9.066 4.383 1.00 0.98 H new ATOM 0 HB3 ASP A 73 69.474 8.610 4.007 1.00 0.98 H new ATOM 1103 N PHE A 74 69.898 7.813 0.988 1.00 0.67 N ATOM 1104 CA PHE A 74 71.044 7.113 0.340 1.00 0.64 C ATOM 1105 C PHE A 74 71.889 6.393 1.396 1.00 0.73 C ATOM 1106 O PHE A 74 72.299 5.266 1.211 1.00 0.87 O ATOM 1107 CB PHE A 74 71.855 8.217 -0.339 1.00 0.79 C ATOM 1108 CG PHE A 74 72.549 7.653 -1.557 1.00 0.86 C ATOM 1109 CD1 PHE A 74 71.796 7.257 -2.669 1.00 1.33 C ATOM 1110 CD2 PHE A 74 73.943 7.524 -1.573 1.00 1.68 C ATOM 1111 CE1 PHE A 74 72.438 6.734 -3.798 1.00 1.45 C ATOM 1112 CE2 PHE A 74 74.585 6.999 -2.702 1.00 1.78 C ATOM 1113 CZ PHE A 74 73.832 6.605 -3.815 1.00 1.20 C ATOM 0 H PHE A 74 69.728 8.764 0.661 1.00 0.67 H new ATOM 0 HA PHE A 74 70.715 6.356 -0.373 1.00 0.64 H new ATOM 0 HB2 PHE A 74 71.200 9.039 -0.628 1.00 0.79 H new ATOM 0 HB3 PHE A 74 72.590 8.624 0.356 1.00 0.79 H new ATOM 0 HD1 PHE A 74 70.721 7.355 -2.656 1.00 1.33 H new ATOM 0 HD2 PHE A 74 74.523 7.829 -0.715 1.00 1.68 H new ATOM 0 HE1 PHE A 74 71.857 6.430 -4.656 1.00 1.45 H new ATOM 0 HE2 PHE A 74 75.660 6.898 -2.714 1.00 1.78 H new ATOM 0 HZ PHE A 74 74.326 6.202 -4.686 1.00 1.20 H new ATOM 1123 N ASP A 75 72.151 7.036 2.502 1.00 0.94 N ATOM 1124 CA ASP A 75 72.969 6.382 3.564 1.00 1.11 C ATOM 1125 C ASP A 75 72.276 5.108 4.055 1.00 0.90 C ATOM 1126 O ASP A 75 72.844 4.034 4.038 1.00 0.94 O ATOM 1127 CB ASP A 75 73.055 7.411 4.692 1.00 1.45 C ATOM 1128 CG ASP A 75 73.482 8.764 4.118 1.00 2.16 C ATOM 1129 OD1 ASP A 75 74.575 8.840 3.580 1.00 2.66 O ATOM 1130 OD2 ASP A 75 72.710 9.702 4.229 1.00 2.78 O ATOM 0 H ASP A 75 71.835 7.982 2.716 1.00 0.94 H new ATOM 0 HA ASP A 75 73.955 6.090 3.203 1.00 1.11 H new ATOM 0 HB2 ASP A 75 72.089 7.503 5.189 1.00 1.45 H new ATOM 0 HB3 ASP A 75 73.771 7.081 5.445 1.00 1.45 H new ATOM 1135 N GLU A 76 71.052 5.220 4.494 1.00 0.81 N ATOM 1136 CA GLU A 76 70.322 4.016 4.988 1.00 0.76 C ATOM 1137 C GLU A 76 69.948 3.107 3.815 1.00 0.62 C ATOM 1138 O GLU A 76 70.091 1.902 3.880 1.00 0.61 O ATOM 1139 CB GLU A 76 69.063 4.563 5.662 1.00 0.93 C ATOM 1140 CG GLU A 76 69.450 5.646 6.672 1.00 1.09 C ATOM 1141 CD GLU A 76 68.487 6.828 6.545 1.00 1.59 C ATOM 1142 OE1 GLU A 76 67.367 6.612 6.113 1.00 1.93 O ATOM 1143 OE2 GLU A 76 68.887 7.931 6.883 1.00 2.25 O ATOM 0 H GLU A 76 70.525 6.093 4.532 1.00 0.81 H new ATOM 0 HA GLU A 76 70.925 3.421 5.673 1.00 0.76 H new ATOM 0 HB2 GLU A 76 68.387 4.975 4.913 1.00 0.93 H new ATOM 0 HB3 GLU A 76 68.528 3.757 6.165 1.00 0.93 H new ATOM 0 HG2 GLU A 76 69.417 5.243 7.684 1.00 1.09 H new ATOM 0 HG3 GLU A 76 70.473 5.976 6.494 1.00 1.09 H new ATOM 1150 N PHE A 77 69.467 3.675 2.742 1.00 0.59 N ATOM 1151 CA PHE A 77 69.082 2.842 1.565 1.00 0.57 C ATOM 1152 C PHE A 77 70.154 1.785 1.290 1.00 0.59 C ATOM 1153 O PHE A 77 69.854 0.655 0.961 1.00 0.71 O ATOM 1154 CB PHE A 77 68.988 3.825 0.398 1.00 0.62 C ATOM 1155 CG PHE A 77 68.365 3.132 -0.791 1.00 0.72 C ATOM 1156 CD1 PHE A 77 67.075 2.599 -0.693 1.00 1.51 C ATOM 1157 CD2 PHE A 77 69.078 3.023 -1.991 1.00 1.42 C ATOM 1158 CE1 PHE A 77 66.497 1.955 -1.794 1.00 1.76 C ATOM 1159 CE2 PHE A 77 68.501 2.378 -3.092 1.00 1.60 C ATOM 1160 CZ PHE A 77 67.210 1.845 -2.994 1.00 1.37 C ATOM 0 H PHE A 77 69.324 4.679 2.629 1.00 0.59 H new ATOM 0 HA PHE A 77 68.145 2.309 1.726 1.00 0.57 H new ATOM 0 HB2 PHE A 77 68.389 4.690 0.684 1.00 0.62 H new ATOM 0 HB3 PHE A 77 69.980 4.195 0.139 1.00 0.62 H new ATOM 0 HD1 PHE A 77 66.525 2.684 0.232 1.00 1.51 H new ATOM 0 HD2 PHE A 77 70.073 3.436 -2.068 1.00 1.42 H new ATOM 0 HE1 PHE A 77 65.501 1.543 -1.718 1.00 1.76 H new ATOM 0 HE2 PHE A 77 69.052 2.292 -4.017 1.00 1.60 H new ATOM 0 HZ PHE A 77 66.764 1.349 -3.844 1.00 1.37 H new ATOM 1170 N LEU A 78 71.402 2.145 1.418 1.00 0.57 N ATOM 1171 CA LEU A 78 72.493 1.161 1.159 1.00 0.62 C ATOM 1172 C LEU A 78 72.507 0.081 2.245 1.00 0.61 C ATOM 1173 O LEU A 78 72.344 -1.091 1.967 1.00 0.68 O ATOM 1174 CB LEU A 78 73.781 1.983 1.198 1.00 0.66 C ATOM 1175 CG LEU A 78 74.065 2.548 -0.196 1.00 0.73 C ATOM 1176 CD1 LEU A 78 75.310 3.435 -0.146 1.00 1.10 C ATOM 1177 CD2 LEU A 78 74.300 1.394 -1.175 1.00 1.34 C ATOM 0 H LEU A 78 71.714 3.077 1.691 1.00 0.57 H new ATOM 0 HA LEU A 78 72.367 0.645 0.207 1.00 0.62 H new ATOM 0 HB2 LEU A 78 73.686 2.795 1.919 1.00 0.66 H new ATOM 0 HB3 LEU A 78 74.613 1.360 1.527 1.00 0.66 H new ATOM 0 HG LEU A 78 73.212 3.140 -0.528 1.00 0.73 H new ATOM 0 HD11 LEU A 78 75.511 3.836 -1.139 1.00 1.10 H new ATOM 0 HD12 LEU A 78 75.144 4.257 0.551 1.00 1.10 H new ATOM 0 HD13 LEU A 78 76.164 2.845 0.186 1.00 1.10 H new ATOM 0 HD21 LEU A 78 74.502 1.795 -2.168 1.00 1.34 H new ATOM 0 HD22 LEU A 78 75.153 0.802 -0.842 1.00 1.34 H new ATOM 0 HD23 LEU A 78 73.412 0.762 -1.213 1.00 1.34 H new ATOM 1189 N VAL A 79 72.697 0.463 3.479 1.00 0.64 N ATOM 1190 CA VAL A 79 72.719 -0.550 4.574 1.00 0.68 C ATOM 1191 C VAL A 79 71.521 -1.493 4.432 1.00 0.78 C ATOM 1192 O VAL A 79 71.638 -2.690 4.606 1.00 0.92 O ATOM 1193 CB VAL A 79 72.617 0.258 5.867 1.00 0.73 C ATOM 1194 CG1 VAL A 79 72.658 -0.689 7.067 1.00 1.15 C ATOM 1195 CG2 VAL A 79 73.792 1.235 5.953 1.00 0.91 C ATOM 0 H VAL A 79 72.837 1.429 3.776 1.00 0.64 H new ATOM 0 HA VAL A 79 73.618 -1.166 4.554 1.00 0.68 H new ATOM 0 HB VAL A 79 71.679 0.813 5.873 1.00 0.73 H new ATOM 0 HG11 VAL A 79 72.585 -0.112 7.989 1.00 1.15 H new ATOM 0 HG12 VAL A 79 71.822 -1.387 7.009 1.00 1.15 H new ATOM 0 HG13 VAL A 79 73.596 -1.245 7.060 1.00 1.15 H new ATOM 0 HG21 VAL A 79 73.719 1.811 6.875 1.00 0.91 H new ATOM 0 HG22 VAL A 79 74.729 0.678 5.946 1.00 0.91 H new ATOM 0 HG23 VAL A 79 73.766 1.912 5.099 1.00 0.91 H new ATOM 1205 N MET A 80 70.373 -0.965 4.108 1.00 0.82 N ATOM 1206 CA MET A 80 69.175 -1.837 3.947 1.00 0.93 C ATOM 1207 C MET A 80 69.444 -2.884 2.865 1.00 0.92 C ATOM 1208 O MET A 80 69.099 -4.042 3.004 1.00 0.99 O ATOM 1209 CB MET A 80 68.049 -0.895 3.517 1.00 1.04 C ATOM 1210 CG MET A 80 66.866 -1.046 4.476 1.00 1.05 C ATOM 1211 SD MET A 80 65.786 -2.377 3.896 1.00 1.64 S ATOM 1212 CE MET A 80 64.936 -1.434 2.607 1.00 1.27 C ATOM 0 H MET A 80 70.213 0.030 3.948 1.00 0.82 H new ATOM 0 HA MET A 80 68.922 -2.373 4.862 1.00 0.93 H new ATOM 0 HB2 MET A 80 68.402 0.136 3.517 1.00 1.04 H new ATOM 0 HB3 MET A 80 67.737 -1.125 2.498 1.00 1.04 H new ATOM 0 HG2 MET A 80 67.225 -1.266 5.481 1.00 1.05 H new ATOM 0 HG3 MET A 80 66.309 -0.111 4.534 1.00 1.05 H new ATOM 0 HE1 MET A 80 63.958 -1.876 2.418 1.00 1.27 H new ATOM 0 HE2 MET A 80 64.811 -0.402 2.934 1.00 1.27 H new ATOM 0 HE3 MET A 80 65.527 -1.456 1.691 1.00 1.27 H new ATOM 1222 N MET A 81 70.069 -2.487 1.790 1.00 0.86 N ATOM 1223 CA MET A 81 70.375 -3.456 0.700 1.00 0.88 C ATOM 1224 C MET A 81 71.356 -4.516 1.208 1.00 0.90 C ATOM 1225 O MET A 81 71.048 -5.691 1.259 1.00 1.04 O ATOM 1226 CB MET A 81 71.019 -2.613 -0.402 1.00 0.86 C ATOM 1227 CG MET A 81 69.954 -2.175 -1.410 1.00 0.97 C ATOM 1228 SD MET A 81 68.539 -1.466 -0.531 1.00 1.31 S ATOM 1229 CE MET A 81 67.349 -1.584 -1.889 1.00 0.93 C ATOM 0 H MET A 81 70.381 -1.531 1.620 1.00 0.86 H new ATOM 0 HA MET A 81 69.489 -3.983 0.345 1.00 0.88 H new ATOM 0 HB2 MET A 81 71.503 -1.738 0.033 1.00 0.86 H new ATOM 0 HB3 MET A 81 71.795 -3.189 -0.906 1.00 0.86 H new ATOM 0 HG2 MET A 81 70.371 -1.441 -2.099 1.00 0.97 H new ATOM 0 HG3 MET A 81 69.633 -3.028 -2.008 1.00 0.97 H new ATOM 0 HE1 MET A 81 66.411 -1.114 -1.593 1.00 0.93 H new ATOM 0 HE2 MET A 81 67.748 -1.077 -2.767 1.00 0.93 H new ATOM 0 HE3 MET A 81 67.170 -2.633 -2.126 1.00 0.93 H new ATOM 1239 N VAL A 82 72.537 -4.106 1.585 1.00 0.81 N ATOM 1240 CA VAL A 82 73.543 -5.082 2.093 1.00 0.87 C ATOM 1241 C VAL A 82 72.920 -5.982 3.165 1.00 0.93 C ATOM 1242 O VAL A 82 73.156 -7.174 3.202 1.00 1.06 O ATOM 1243 CB VAL A 82 74.657 -4.222 2.694 1.00 0.86 C ATOM 1244 CG1 VAL A 82 74.064 -3.253 3.719 1.00 1.12 C ATOM 1245 CG2 VAL A 82 75.680 -5.122 3.387 1.00 1.38 C ATOM 0 H VAL A 82 72.849 -3.135 1.563 1.00 0.81 H new ATOM 0 HA VAL A 82 73.913 -5.740 1.307 1.00 0.87 H new ATOM 0 HB VAL A 82 75.143 -3.658 1.898 1.00 0.86 H new ATOM 0 HG11 VAL A 82 74.860 -2.642 4.145 1.00 1.12 H new ATOM 0 HG12 VAL A 82 73.334 -2.608 3.230 1.00 1.12 H new ATOM 0 HG13 VAL A 82 73.575 -3.818 4.513 1.00 1.12 H new ATOM 0 HG21 VAL A 82 76.473 -4.509 3.815 1.00 1.38 H new ATOM 0 HG22 VAL A 82 75.190 -5.686 4.180 1.00 1.38 H new ATOM 0 HG23 VAL A 82 76.107 -5.813 2.661 1.00 1.38 H new ATOM 1255 N ARG A 83 72.128 -5.423 4.038 1.00 0.92 N ATOM 1256 CA ARG A 83 71.492 -6.245 5.108 1.00 1.06 C ATOM 1257 C ARG A 83 70.458 -7.200 4.505 1.00 1.17 C ATOM 1258 O ARG A 83 70.064 -8.173 5.118 1.00 1.35 O ATOM 1259 CB ARG A 83 70.808 -5.235 6.028 1.00 1.12 C ATOM 1260 CG ARG A 83 71.785 -4.796 7.118 1.00 1.21 C ATOM 1261 CD ARG A 83 71.075 -3.859 8.097 1.00 1.42 C ATOM 1262 NE ARG A 83 70.651 -4.733 9.226 1.00 1.54 N ATOM 1263 CZ ARG A 83 69.866 -5.751 9.004 1.00 1.90 C ATOM 1264 NH1 ARG A 83 68.579 -5.568 8.887 1.00 2.73 N ATOM 1265 NH2 ARG A 83 70.367 -6.951 8.899 1.00 1.93 N ATOM 0 H ARG A 83 71.893 -4.431 4.057 1.00 0.92 H new ATOM 0 HA ARG A 83 72.219 -6.859 5.639 1.00 1.06 H new ATOM 0 HB2 ARG A 83 70.475 -4.371 5.453 1.00 1.12 H new ATOM 0 HB3 ARG A 83 69.920 -5.680 6.478 1.00 1.12 H new ATOM 0 HG2 ARG A 83 72.170 -5.667 7.648 1.00 1.21 H new ATOM 0 HG3 ARG A 83 72.641 -4.290 6.671 1.00 1.21 H new ATOM 0 HD2 ARG A 83 71.741 -3.067 8.439 1.00 1.42 H new ATOM 0 HD3 ARG A 83 70.218 -3.375 7.629 1.00 1.42 H new ATOM 0 HE ARG A 83 70.974 -4.536 10.173 1.00 1.54 H new ATOM 0 HH11 ARG A 83 68.188 -4.630 8.969 1.00 2.73 H new ATOM 0 HH12 ARG A 83 67.964 -6.363 8.713 1.00 2.73 H new ATOM 0 HH21 ARG A 83 71.373 -7.094 8.991 1.00 1.93 H new ATOM 0 HH22 ARG A 83 69.753 -7.747 8.725 1.00 1.93 H new ATOM 1279 N CYS A 84 70.011 -6.925 3.312 1.00 1.21 N ATOM 1280 CA CYS A 84 68.997 -7.815 2.674 1.00 1.46 C ATOM 1281 C CYS A 84 69.678 -8.846 1.767 1.00 1.52 C ATOM 1282 O CYS A 84 69.172 -9.931 1.561 1.00 1.97 O ATOM 1283 CB CYS A 84 68.112 -6.879 1.850 1.00 1.72 C ATOM 1284 SG CYS A 84 66.910 -7.856 0.913 1.00 2.58 S ATOM 0 H CYS A 84 70.302 -6.125 2.751 1.00 1.21 H new ATOM 0 HA CYS A 84 68.425 -8.377 3.412 1.00 1.46 H new ATOM 0 HB2 CYS A 84 67.595 -6.178 2.506 1.00 1.72 H new ATOM 0 HB3 CYS A 84 68.724 -6.287 1.170 1.00 1.72 H new ATOM 0 HG CYS A 84 67.319 -9.087 0.834 1.00 2.58 H new ATOM 1290 N MET A 85 70.816 -8.516 1.221 1.00 1.31 N ATOM 1291 CA MET A 85 71.518 -9.483 0.326 1.00 1.51 C ATOM 1292 C MET A 85 72.537 -10.304 1.121 1.00 1.66 C ATOM 1293 O MET A 85 73.023 -11.320 0.662 1.00 2.46 O ATOM 1294 CB MET A 85 72.223 -8.617 -0.717 1.00 1.47 C ATOM 1295 CG MET A 85 73.311 -7.782 -0.039 1.00 1.57 C ATOM 1296 SD MET A 85 74.216 -6.838 -1.291 1.00 1.89 S ATOM 1297 CE MET A 85 72.920 -5.626 -1.642 1.00 1.57 C ATOM 0 H MET A 85 71.290 -7.623 1.354 1.00 1.31 H new ATOM 0 HA MET A 85 70.830 -10.194 -0.131 1.00 1.51 H new ATOM 0 HB2 MET A 85 72.663 -9.247 -1.490 1.00 1.47 H new ATOM 0 HB3 MET A 85 71.503 -7.964 -1.209 1.00 1.47 H new ATOM 0 HG2 MET A 85 72.864 -7.105 0.689 1.00 1.57 H new ATOM 0 HG3 MET A 85 73.995 -8.431 0.507 1.00 1.57 H new ATOM 0 HE1 MET A 85 72.665 -5.663 -2.701 1.00 1.57 H new ATOM 0 HE2 MET A 85 72.036 -5.856 -1.048 1.00 1.57 H new ATOM 0 HE3 MET A 85 73.277 -4.628 -1.389 1.00 1.57 H new