USER MOD reduce.3.24.130724 H: found=0, std=0, add=609, rem=0, adj=14 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 125:sc= 1.29 USER MOD Set 1.2: A 71 THR OG1 : rot 180:sc= 1.13 USER MOD Set 2.1: A 13 THR OG1 : rot 180:sc= 0.147 USER MOD Set 2.2: A 16 GLN : amide:sc= -2.4! C(o=-2.2!,f=-12!) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc=-0.00117 K(o=-0.0012,f=-0.77) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 ASN : amide:sc= -0.301 K(o=-0.3,f=-2.7!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 CYS SG : rot 180:sc= -0.566 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.275 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 45 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 47 MET CE :methyl 164:sc= 0 (180deg=-0.217) USER MOD Single : A 50 GLN : amide:sc= -2.33! C(o=-2.3!,f=-10!) USER MOD Single : A 51 ASN : amide:sc= -0.949 K(o=-0.95,f=-6.6!) USER MOD Single : A 53 THR OG1 : rot 180:sc= -1.05 USER MOD Single : A 58 GLN : amide:sc= -6.77! C(o=-6.8!,f=-7.7!) USER MOD Single : A 60 MET CE :methyl -157:sc= 0 (180deg=-0.411) USER MOD Single : A 80 MET CE :methyl -118:sc=-0.00295 (180deg=-0.708) USER MOD Single : A 81 MET CE :methyl -177:sc= -0.0509 (180deg=-0.0783) USER MOD Single : A 84 CYS SG : rot 180:sc= 0 USER MOD Single : A 85 MET CE :methyl 156:sc= -5.74! (180deg=-7.52!) USER MOD ----------------------------------------------------------------- ATOM 63 N TYR A 5 78.283 -3.541 8.786 1.00 1.29 N ATOM 64 CA TYR A 5 77.423 -3.274 7.601 1.00 1.15 C ATOM 65 C TYR A 5 77.740 -1.890 7.028 1.00 1.04 C ATOM 66 O TYR A 5 77.844 -1.711 5.831 1.00 1.02 O ATOM 67 CB TYR A 5 75.991 -3.321 8.133 1.00 1.16 C ATOM 68 CG TYR A 5 75.596 -4.756 8.388 1.00 1.39 C ATOM 69 CD1 TYR A 5 75.222 -5.580 7.320 1.00 1.89 C ATOM 70 CD2 TYR A 5 75.602 -5.261 9.693 1.00 1.97 C ATOM 71 CE1 TYR A 5 74.855 -6.911 7.558 1.00 2.12 C ATOM 72 CE2 TYR A 5 75.235 -6.590 9.931 1.00 2.21 C ATOM 73 CZ TYR A 5 74.862 -7.416 8.864 1.00 1.97 C ATOM 74 OH TYR A 5 74.501 -8.727 9.099 1.00 2.28 O ATOM 0 HA TYR A 5 77.581 -3.996 6.800 1.00 1.15 H new ATOM 0 HB2 TYR A 5 75.914 -2.742 9.054 1.00 1.16 H new ATOM 0 HB3 TYR A 5 75.309 -2.867 7.414 1.00 1.16 H new ATOM 0 HD1 TYR A 5 75.216 -5.190 6.313 1.00 1.89 H new ATOM 0 HD2 TYR A 5 75.890 -4.625 10.517 1.00 1.97 H new ATOM 0 HE1 TYR A 5 74.567 -7.547 6.734 1.00 2.12 H new ATOM 0 HE2 TYR A 5 75.239 -6.979 10.939 1.00 2.21 H new ATOM 0 HH TYR A 5 74.561 -8.916 10.059 1.00 2.28 H new ATOM 84 N LYS A 6 77.896 -0.909 7.875 1.00 1.08 N ATOM 85 CA LYS A 6 78.210 0.461 7.378 1.00 1.15 C ATOM 86 C LYS A 6 79.317 0.394 6.324 1.00 1.34 C ATOM 87 O LYS A 6 79.166 0.872 5.217 1.00 1.48 O ATOM 88 CB LYS A 6 78.692 1.230 8.607 1.00 1.28 C ATOM 89 CG LYS A 6 77.488 1.699 9.425 1.00 1.93 C ATOM 90 CD LYS A 6 77.879 2.926 10.251 1.00 2.17 C ATOM 91 CE LYS A 6 76.739 3.285 11.206 1.00 3.13 C ATOM 92 NZ LYS A 6 77.261 2.970 12.565 1.00 3.45 N ATOM 0 H LYS A 6 77.820 -0.997 8.888 1.00 1.08 H new ATOM 0 HA LYS A 6 77.349 0.939 6.911 1.00 1.15 H new ATOM 0 HB2 LYS A 6 79.333 0.594 9.217 1.00 1.28 H new ATOM 0 HB3 LYS A 6 79.292 2.087 8.300 1.00 1.28 H new ATOM 0 HG2 LYS A 6 76.658 1.943 8.762 1.00 1.93 H new ATOM 0 HG3 LYS A 6 77.147 0.899 10.082 1.00 1.93 H new ATOM 0 HD2 LYS A 6 78.789 2.722 10.815 1.00 2.17 H new ATOM 0 HD3 LYS A 6 78.094 3.767 9.592 1.00 2.17 H new ATOM 0 HE2 LYS A 6 76.470 4.338 11.121 1.00 3.13 H new ATOM 0 HE3 LYS A 6 75.842 2.707 10.984 1.00 3.13 H new ATOM 0 HZ1 LYS A 6 76.534 3.190 13.276 1.00 3.45 H new ATOM 0 HZ2 LYS A 6 77.503 1.960 12.619 1.00 3.45 H new ATOM 0 HZ3 LYS A 6 78.111 3.540 12.751 1.00 3.45 H new ATOM 106 N ALA A 7 80.429 -0.201 6.661 1.00 1.45 N ATOM 107 CA ALA A 7 81.546 -0.303 5.680 1.00 1.74 C ATOM 108 C ALA A 7 81.140 -1.205 4.512 1.00 1.74 C ATOM 109 O ALA A 7 81.597 -1.041 3.399 1.00 1.92 O ATOM 110 CB ALA A 7 82.704 -0.925 6.462 1.00 1.95 C ATOM 0 H ALA A 7 80.612 -0.620 7.573 1.00 1.45 H new ATOM 0 HA ALA A 7 81.815 0.664 5.256 1.00 1.74 H new ATOM 0 HB1 ALA A 7 83.568 -1.034 5.807 1.00 1.95 H new ATOM 0 HB2 ALA A 7 82.964 -0.280 7.302 1.00 1.95 H new ATOM 0 HB3 ALA A 7 82.406 -1.905 6.835 1.00 1.95 H new ATOM 116 N ALA A 8 80.280 -2.157 4.758 1.00 1.60 N ATOM 117 CA ALA A 8 79.841 -3.068 3.662 1.00 1.68 C ATOM 118 C ALA A 8 79.213 -2.257 2.526 1.00 1.49 C ATOM 119 O ALA A 8 79.356 -2.583 1.364 1.00 1.62 O ATOM 120 CB ALA A 8 78.802 -3.989 4.303 1.00 1.71 C ATOM 0 H ALA A 8 79.863 -2.343 5.670 1.00 1.60 H new ATOM 0 HA ALA A 8 80.671 -3.630 3.232 1.00 1.68 H new ATOM 0 HB1 ALA A 8 78.429 -4.692 3.558 1.00 1.71 H new ATOM 0 HB2 ALA A 8 79.261 -4.540 5.124 1.00 1.71 H new ATOM 0 HB3 ALA A 8 77.974 -3.393 4.685 1.00 1.71 H new ATOM 126 N VAL A 9 78.517 -1.203 2.853 1.00 1.25 N ATOM 127 CA VAL A 9 77.882 -0.369 1.793 1.00 1.20 C ATOM 128 C VAL A 9 78.959 0.367 0.992 1.00 1.40 C ATOM 129 O VAL A 9 78.834 0.567 -0.201 1.00 1.41 O ATOM 130 CB VAL A 9 76.996 0.623 2.549 1.00 1.13 C ATOM 131 CG1 VAL A 9 76.654 1.808 1.642 1.00 1.83 C ATOM 132 CG2 VAL A 9 75.705 -0.074 2.983 1.00 1.52 C ATOM 0 H VAL A 9 78.360 -0.883 3.809 1.00 1.25 H new ATOM 0 HA VAL A 9 77.308 -0.963 1.082 1.00 1.20 H new ATOM 0 HB VAL A 9 77.530 0.984 3.428 1.00 1.13 H new ATOM 0 HG11 VAL A 9 76.023 2.512 2.185 1.00 1.83 H new ATOM 0 HG12 VAL A 9 77.573 2.307 1.334 1.00 1.83 H new ATOM 0 HG13 VAL A 9 76.123 1.450 0.760 1.00 1.83 H new ATOM 0 HG21 VAL A 9 75.073 0.632 3.522 1.00 1.52 H new ATOM 0 HG22 VAL A 9 75.174 -0.437 2.103 1.00 1.52 H new ATOM 0 HG23 VAL A 9 75.946 -0.914 3.634 1.00 1.52 H new ATOM 142 N GLU A 10 80.016 0.774 1.640 1.00 1.64 N ATOM 143 CA GLU A 10 81.101 1.499 0.918 1.00 1.94 C ATOM 144 C GLU A 10 81.917 0.523 0.065 1.00 1.97 C ATOM 145 O GLU A 10 82.509 0.897 -0.927 1.00 2.19 O ATOM 146 CB GLU A 10 81.970 2.107 2.020 1.00 2.23 C ATOM 147 CG GLU A 10 81.092 2.917 2.977 1.00 2.75 C ATOM 148 CD GLU A 10 81.929 4.017 3.633 1.00 3.11 C ATOM 149 OE1 GLU A 10 82.603 3.719 4.606 1.00 3.61 O ATOM 150 OE2 GLU A 10 81.882 5.137 3.153 1.00 3.35 O ATOM 0 H GLU A 10 80.176 0.636 2.638 1.00 1.64 H new ATOM 0 HA GLU A 10 80.710 2.258 0.240 1.00 1.94 H new ATOM 0 HB2 GLU A 10 82.488 1.318 2.565 1.00 2.23 H new ATOM 0 HB3 GLU A 10 82.735 2.748 1.582 1.00 2.23 H new ATOM 0 HG2 GLU A 10 80.255 3.357 2.435 1.00 2.75 H new ATOM 0 HG3 GLU A 10 80.669 2.264 3.740 1.00 2.75 H new ATOM 157 N GLN A 11 81.952 -0.726 0.444 1.00 1.87 N ATOM 158 CA GLN A 11 82.731 -1.723 -0.346 1.00 2.00 C ATOM 159 C GLN A 11 82.162 -1.840 -1.763 1.00 1.46 C ATOM 160 O GLN A 11 82.870 -2.144 -2.703 1.00 1.69 O ATOM 161 CB GLN A 11 82.563 -3.042 0.410 1.00 2.54 C ATOM 162 CG GLN A 11 83.901 -3.447 1.032 1.00 3.27 C ATOM 163 CD GLN A 11 84.158 -2.603 2.283 1.00 3.83 C ATOM 164 OE1 GLN A 11 84.444 -1.427 2.189 1.00 4.41 O ATOM 165 NE2 GLN A 11 84.069 -3.160 3.460 1.00 3.95 N ATOM 0 H GLN A 11 81.476 -1.099 1.265 1.00 1.87 H new ATOM 0 HA GLN A 11 83.779 -1.441 -0.449 1.00 2.00 H new ATOM 0 HB2 GLN A 11 81.806 -2.934 1.187 1.00 2.54 H new ATOM 0 HB3 GLN A 11 82.215 -3.821 -0.269 1.00 2.54 H new ATOM 0 HG2 GLN A 11 83.888 -4.506 1.291 1.00 3.27 H new ATOM 0 HG3 GLN A 11 84.707 -3.304 0.312 1.00 3.27 H new ATOM 0 HE21 GLN A 11 83.829 -4.148 3.540 1.00 3.95 H new ATOM 0 HE22 GLN A 11 84.240 -2.607 4.300 1.00 3.95 H new ATOM 174 N LEU A 12 80.890 -1.602 -1.925 1.00 1.14 N ATOM 175 CA LEU A 12 80.279 -1.699 -3.282 1.00 1.23 C ATOM 176 C LEU A 12 81.108 -0.906 -4.294 1.00 1.75 C ATOM 177 O LEU A 12 81.513 0.211 -4.041 1.00 2.52 O ATOM 178 CB LEU A 12 78.886 -1.088 -3.133 1.00 1.10 C ATOM 179 CG LEU A 12 78.052 -1.941 -2.177 1.00 1.16 C ATOM 180 CD1 LEU A 12 76.739 -1.222 -1.866 1.00 1.74 C ATOM 181 CD2 LEU A 12 77.748 -3.292 -2.831 1.00 1.62 C ATOM 0 H LEU A 12 80.246 -1.344 -1.177 1.00 1.14 H new ATOM 0 HA LEU A 12 80.237 -2.726 -3.643 1.00 1.23 H new ATOM 0 HB2 LEU A 12 78.963 -0.069 -2.754 1.00 1.10 H new ATOM 0 HB3 LEU A 12 78.397 -1.030 -4.106 1.00 1.10 H new ATOM 0 HG LEU A 12 78.609 -2.100 -1.253 1.00 1.16 H new ATOM 0 HD11 LEU A 12 76.144 -1.830 -1.184 1.00 1.74 H new ATOM 0 HD12 LEU A 12 76.953 -0.259 -1.401 1.00 1.74 H new ATOM 0 HD13 LEU A 12 76.183 -1.064 -2.790 1.00 1.74 H new ATOM 0 HD21 LEU A 12 77.153 -3.900 -2.150 1.00 1.62 H new ATOM 0 HD22 LEU A 12 77.191 -3.132 -3.754 1.00 1.62 H new ATOM 0 HD23 LEU A 12 78.683 -3.806 -3.055 1.00 1.62 H new ATOM 193 N THR A 13 81.361 -1.473 -5.442 1.00 1.74 N ATOM 194 CA THR A 13 82.161 -0.753 -6.474 1.00 2.37 C ATOM 195 C THR A 13 81.383 0.462 -6.990 1.00 2.28 C ATOM 196 O THR A 13 80.185 0.562 -6.817 1.00 1.84 O ATOM 197 CB THR A 13 82.376 -1.770 -7.598 1.00 2.87 C ATOM 198 OG1 THR A 13 81.579 -2.923 -7.355 1.00 2.80 O ATOM 199 CG2 THR A 13 83.851 -2.170 -7.653 1.00 3.47 C ATOM 0 H THR A 13 81.048 -2.406 -5.710 1.00 1.74 H new ATOM 0 HA THR A 13 83.106 -0.383 -6.078 1.00 2.37 H new ATOM 0 HB THR A 13 82.087 -1.324 -8.549 1.00 2.87 H new ATOM 0 HG1 THR A 13 81.716 -3.573 -8.076 1.00 2.80 H new ATOM 0 HG21 THR A 13 84.002 -2.894 -8.454 1.00 3.47 H new ATOM 0 HG22 THR A 13 84.461 -1.287 -7.843 1.00 3.47 H new ATOM 0 HG23 THR A 13 84.143 -2.615 -6.702 1.00 3.47 H new ATOM 207 N GLU A 14 82.056 1.385 -7.620 1.00 2.79 N ATOM 208 CA GLU A 14 81.357 2.593 -8.146 1.00 2.85 C ATOM 209 C GLU A 14 80.193 2.183 -9.054 1.00 2.54 C ATOM 210 O GLU A 14 79.112 2.734 -8.980 1.00 2.21 O ATOM 211 CB GLU A 14 82.420 3.347 -8.946 1.00 3.57 C ATOM 212 CG GLU A 14 83.008 2.420 -10.012 1.00 3.91 C ATOM 213 CD GLU A 14 84.409 2.902 -10.396 1.00 4.24 C ATOM 214 OE1 GLU A 14 84.986 3.654 -9.629 1.00 4.66 O ATOM 215 OE2 GLU A 14 84.879 2.511 -11.452 1.00 4.48 O ATOM 0 H GLU A 14 83.061 1.356 -7.794 1.00 2.79 H new ATOM 0 HA GLU A 14 80.935 3.204 -7.348 1.00 2.85 H new ATOM 0 HB2 GLU A 14 81.981 4.227 -9.416 1.00 3.57 H new ATOM 0 HB3 GLU A 14 83.208 3.701 -8.281 1.00 3.57 H new ATOM 0 HG2 GLU A 14 83.055 1.399 -9.634 1.00 3.91 H new ATOM 0 HG3 GLU A 14 82.364 2.406 -10.891 1.00 3.91 H new ATOM 222 N GLU A 15 80.407 1.223 -9.912 1.00 2.73 N ATOM 223 CA GLU A 15 79.313 0.783 -10.826 1.00 2.59 C ATOM 224 C GLU A 15 78.044 0.469 -10.027 1.00 2.19 C ATOM 225 O GLU A 15 76.943 0.579 -10.529 1.00 2.08 O ATOM 226 CB GLU A 15 79.847 -0.480 -11.501 1.00 3.01 C ATOM 227 CG GLU A 15 79.948 -1.606 -10.470 1.00 3.67 C ATOM 228 CD GLU A 15 80.922 -2.673 -10.972 1.00 4.32 C ATOM 229 OE1 GLU A 15 80.521 -3.464 -11.810 1.00 4.98 O ATOM 230 OE2 GLU A 15 82.050 -2.681 -10.510 1.00 4.51 O ATOM 0 H GLU A 15 81.290 0.725 -10.020 1.00 2.73 H new ATOM 0 HA GLU A 15 79.047 1.553 -11.550 1.00 2.59 H new ATOM 0 HB2 GLU A 15 79.186 -0.777 -12.316 1.00 3.01 H new ATOM 0 HB3 GLU A 15 80.826 -0.285 -11.939 1.00 3.01 H new ATOM 0 HG2 GLU A 15 80.289 -1.208 -9.514 1.00 3.67 H new ATOM 0 HG3 GLU A 15 78.966 -2.047 -10.300 1.00 3.67 H new ATOM 237 N GLN A 16 78.188 0.077 -8.791 1.00 2.04 N ATOM 238 CA GLN A 16 76.986 -0.244 -7.965 1.00 1.73 C ATOM 239 C GLN A 16 76.284 1.047 -7.540 1.00 1.35 C ATOM 240 O GLN A 16 75.129 1.271 -7.850 1.00 1.17 O ATOM 241 CB GLN A 16 77.519 -0.985 -6.734 1.00 1.74 C ATOM 242 CG GLN A 16 78.653 -1.929 -7.142 1.00 2.16 C ATOM 243 CD GLN A 16 78.539 -3.238 -6.358 1.00 2.30 C ATOM 244 OE1 GLN A 16 79.180 -3.407 -5.340 1.00 3.06 O ATOM 245 NE2 GLN A 16 77.746 -4.178 -6.793 1.00 2.19 N ATOM 0 H GLN A 16 79.084 -0.035 -8.316 1.00 2.04 H new ATOM 0 HA GLN A 16 76.262 -0.844 -8.516 1.00 1.73 H new ATOM 0 HB2 GLN A 16 77.879 -0.269 -5.996 1.00 1.74 H new ATOM 0 HB3 GLN A 16 76.715 -1.551 -6.264 1.00 1.74 H new ATOM 0 HG2 GLN A 16 78.606 -2.129 -8.212 1.00 2.16 H new ATOM 0 HG3 GLN A 16 79.618 -1.460 -6.948 1.00 2.16 H new ATOM 0 HE21 GLN A 16 77.208 -4.036 -7.648 1.00 2.19 H new ATOM 0 HE22 GLN A 16 77.664 -5.055 -6.278 1.00 2.19 H new ATOM 254 N LYS A 17 76.974 1.897 -6.832 1.00 1.41 N ATOM 255 CA LYS A 17 76.351 3.176 -6.382 1.00 1.21 C ATOM 256 C LYS A 17 76.024 4.066 -7.585 1.00 1.08 C ATOM 257 O LYS A 17 75.309 5.041 -7.470 1.00 0.97 O ATOM 258 CB LYS A 17 77.408 3.841 -5.499 1.00 1.52 C ATOM 259 CG LYS A 17 77.625 3.000 -4.240 1.00 2.28 C ATOM 260 CD LYS A 17 79.066 3.167 -3.756 1.00 2.64 C ATOM 261 CE LYS A 17 79.101 4.144 -2.579 1.00 2.74 C ATOM 262 NZ LYS A 17 80.509 4.624 -2.523 1.00 2.91 N ATOM 0 H LYS A 17 77.943 1.762 -6.545 1.00 1.41 H new ATOM 0 HA LYS A 17 75.415 3.010 -5.849 1.00 1.21 H new ATOM 0 HB2 LYS A 17 78.344 3.941 -6.048 1.00 1.52 H new ATOM 0 HB3 LYS A 17 77.089 4.847 -5.226 1.00 1.52 H new ATOM 0 HG2 LYS A 17 76.930 3.309 -3.459 1.00 2.28 H new ATOM 0 HG3 LYS A 17 77.421 1.950 -4.451 1.00 2.28 H new ATOM 0 HD2 LYS A 17 79.473 2.202 -3.453 1.00 2.64 H new ATOM 0 HD3 LYS A 17 79.693 3.537 -4.568 1.00 2.64 H new ATOM 0 HE2 LYS A 17 78.407 4.971 -2.731 1.00 2.74 H new ATOM 0 HE3 LYS A 17 78.813 3.653 -1.649 1.00 2.74 H new ATOM 0 HZ1 LYS A 17 80.615 5.300 -1.739 1.00 2.91 H new ATOM 0 HZ2 LYS A 17 81.146 3.816 -2.371 1.00 2.91 H new ATOM 0 HZ3 LYS A 17 80.752 5.092 -3.419 1.00 2.91 H new ATOM 276 N ASN A 18 76.545 3.741 -8.738 1.00 1.19 N ATOM 277 CA ASN A 18 76.264 4.575 -9.943 1.00 1.13 C ATOM 278 C ASN A 18 74.843 4.319 -10.451 1.00 0.92 C ATOM 279 O ASN A 18 74.125 5.233 -10.803 1.00 0.77 O ATOM 280 CB ASN A 18 77.293 4.131 -10.984 1.00 1.38 C ATOM 281 CG ASN A 18 78.263 5.280 -11.265 1.00 1.81 C ATOM 282 OD1 ASN A 18 78.317 6.240 -10.523 1.00 1.98 O ATOM 283 ND2 ASN A 18 79.038 5.222 -12.313 1.00 2.51 N ATOM 0 H ASN A 18 77.151 2.936 -8.898 1.00 1.19 H new ATOM 0 HA ASN A 18 76.335 5.641 -9.728 1.00 1.13 H new ATOM 0 HB2 ASN A 18 77.839 3.260 -10.622 1.00 1.38 H new ATOM 0 HB3 ASN A 18 76.790 3.832 -11.904 1.00 1.38 H new ATOM 0 HD21 ASN A 18 79.689 5.983 -12.509 1.00 2.51 H new ATOM 0 HD22 ASN A 18 78.993 4.416 -12.937 1.00 2.51 H new ATOM 290 N GLU A 19 74.431 3.081 -10.498 1.00 1.02 N ATOM 291 CA GLU A 19 73.057 2.770 -10.989 1.00 0.98 C ATOM 292 C GLU A 19 72.034 2.941 -9.862 1.00 0.83 C ATOM 293 O GLU A 19 70.888 3.266 -10.099 1.00 0.82 O ATOM 294 CB GLU A 19 73.122 1.311 -11.439 1.00 1.25 C ATOM 295 CG GLU A 19 74.183 1.162 -12.530 1.00 1.54 C ATOM 296 CD GLU A 19 74.855 -0.206 -12.405 1.00 2.01 C ATOM 297 OE1 GLU A 19 74.639 -0.860 -11.398 1.00 2.60 O ATOM 298 OE2 GLU A 19 75.575 -0.576 -13.318 1.00 2.48 O ATOM 0 H GLU A 19 74.986 2.272 -10.218 1.00 1.02 H new ATOM 0 HA GLU A 19 72.747 3.434 -11.796 1.00 0.98 H new ATOM 0 HB2 GLU A 19 73.363 0.668 -10.592 1.00 1.25 H new ATOM 0 HB3 GLU A 19 72.150 0.992 -11.815 1.00 1.25 H new ATOM 0 HG2 GLU A 19 73.725 1.266 -13.514 1.00 1.54 H new ATOM 0 HG3 GLU A 19 74.927 1.954 -12.440 1.00 1.54 H new ATOM 305 N PHE A 20 72.436 2.722 -8.641 1.00 0.83 N ATOM 306 CA PHE A 20 71.479 2.872 -7.506 1.00 0.78 C ATOM 307 C PHE A 20 71.095 4.344 -7.326 1.00 0.69 C ATOM 308 O PHE A 20 70.008 4.659 -6.887 1.00 0.74 O ATOM 309 CB PHE A 20 72.233 2.357 -6.279 1.00 0.94 C ATOM 310 CG PHE A 20 72.603 0.904 -6.476 1.00 1.20 C ATOM 311 CD1 PHE A 20 71.827 0.084 -7.307 1.00 1.96 C ATOM 312 CD2 PHE A 20 73.725 0.375 -5.825 1.00 2.07 C ATOM 313 CE1 PHE A 20 72.173 -1.261 -7.484 1.00 2.88 C ATOM 314 CE2 PHE A 20 74.070 -0.970 -6.003 1.00 2.93 C ATOM 315 CZ PHE A 20 73.294 -1.788 -6.833 1.00 3.19 C ATOM 0 H PHE A 20 73.382 2.446 -8.379 1.00 0.83 H new ATOM 0 HA PHE A 20 70.552 2.323 -7.673 1.00 0.78 H new ATOM 0 HB2 PHE A 20 73.132 2.952 -6.117 1.00 0.94 H new ATOM 0 HB3 PHE A 20 71.614 2.466 -5.388 1.00 0.94 H new ATOM 0 HD1 PHE A 20 70.962 0.490 -7.811 1.00 1.96 H new ATOM 0 HD2 PHE A 20 74.324 1.006 -5.185 1.00 2.07 H new ATOM 0 HE1 PHE A 20 71.574 -1.892 -8.124 1.00 2.88 H new ATOM 0 HE2 PHE A 20 74.935 -1.377 -5.500 1.00 2.93 H new ATOM 0 HZ PHE A 20 73.561 -2.825 -6.971 1.00 3.19 H new ATOM 325 N LYS A 21 71.973 5.248 -7.666 1.00 0.73 N ATOM 326 CA LYS A 21 71.645 6.695 -7.516 1.00 0.83 C ATOM 327 C LYS A 21 70.542 7.083 -8.502 1.00 0.81 C ATOM 328 O LYS A 21 69.608 7.782 -8.160 1.00 0.97 O ATOM 329 CB LYS A 21 72.945 7.435 -7.839 1.00 1.00 C ATOM 330 CG LYS A 21 72.640 8.908 -8.119 1.00 1.37 C ATOM 331 CD LYS A 21 73.824 9.770 -7.675 1.00 1.81 C ATOM 332 CE LYS A 21 73.354 11.211 -7.461 1.00 2.52 C ATOM 333 NZ LYS A 21 74.603 12.000 -7.275 1.00 3.32 N ATOM 0 H LYS A 21 72.901 5.048 -8.040 1.00 0.73 H new ATOM 0 HA LYS A 21 71.281 6.938 -6.518 1.00 0.83 H new ATOM 0 HB2 LYS A 21 73.641 7.349 -7.005 1.00 1.00 H new ATOM 0 HB3 LYS A 21 73.428 6.982 -8.705 1.00 1.00 H new ATOM 0 HG2 LYS A 21 72.449 9.055 -9.182 1.00 1.37 H new ATOM 0 HG3 LYS A 21 71.737 9.210 -7.588 1.00 1.37 H new ATOM 0 HD2 LYS A 21 74.250 9.374 -6.753 1.00 1.81 H new ATOM 0 HD3 LYS A 21 74.611 9.741 -8.428 1.00 1.81 H new ATOM 0 HE2 LYS A 21 72.783 11.571 -8.317 1.00 2.52 H new ATOM 0 HE3 LYS A 21 72.704 11.289 -6.589 1.00 2.52 H new ATOM 0 HZ1 LYS A 21 74.362 13.000 -7.123 1.00 3.32 H new ATOM 0 HZ2 LYS A 21 75.122 11.639 -6.449 1.00 3.32 H new ATOM 0 HZ3 LYS A 21 75.198 11.913 -8.123 1.00 3.32 H new ATOM 347 N ALA A 22 70.637 6.628 -9.720 1.00 0.78 N ATOM 348 CA ALA A 22 69.588 6.965 -10.723 1.00 0.87 C ATOM 349 C ALA A 22 68.242 6.389 -10.281 1.00 0.81 C ATOM 350 O ALA A 22 67.227 7.057 -10.318 1.00 0.83 O ATOM 351 CB ALA A 22 70.055 6.306 -12.021 1.00 0.97 C ATOM 0 H ALA A 22 71.394 6.038 -10.064 1.00 0.78 H new ATOM 0 HA ALA A 22 69.453 8.040 -10.841 1.00 0.87 H new ATOM 0 HB1 ALA A 22 69.333 6.509 -12.812 1.00 0.97 H new ATOM 0 HB2 ALA A 22 71.027 6.710 -12.305 1.00 0.97 H new ATOM 0 HB3 ALA A 22 70.138 5.229 -11.873 1.00 0.97 H new ATOM 357 N ALA A 23 68.226 5.154 -9.858 1.00 0.80 N ATOM 358 CA ALA A 23 66.947 4.538 -9.408 1.00 0.81 C ATOM 359 C ALA A 23 66.478 5.196 -8.107 1.00 0.74 C ATOM 360 O ALA A 23 65.297 5.323 -7.854 1.00 0.77 O ATOM 361 CB ALA A 23 67.277 3.063 -9.177 1.00 0.89 C ATOM 0 H ALA A 23 69.043 4.546 -9.805 1.00 0.80 H new ATOM 0 HA ALA A 23 66.146 4.665 -10.136 1.00 0.81 H new ATOM 0 HB1 ALA A 23 66.382 2.538 -8.842 1.00 0.89 H new ATOM 0 HB2 ALA A 23 67.631 2.619 -10.107 1.00 0.89 H new ATOM 0 HB3 ALA A 23 68.053 2.979 -8.416 1.00 0.89 H new ATOM 367 N PHE A 24 67.398 5.621 -7.283 1.00 0.71 N ATOM 368 CA PHE A 24 67.007 6.276 -6.003 1.00 0.72 C ATOM 369 C PHE A 24 66.041 7.430 -6.282 1.00 0.71 C ATOM 370 O PHE A 24 65.066 7.621 -5.583 1.00 0.73 O ATOM 371 CB PHE A 24 68.316 6.801 -5.410 1.00 0.82 C ATOM 372 CG PHE A 24 68.011 7.792 -4.312 1.00 1.04 C ATOM 373 CD1 PHE A 24 67.662 9.109 -4.636 1.00 1.51 C ATOM 374 CD2 PHE A 24 68.078 7.395 -2.970 1.00 1.81 C ATOM 375 CE1 PHE A 24 67.380 10.028 -3.619 1.00 1.88 C ATOM 376 CE2 PHE A 24 67.796 8.316 -1.953 1.00 2.09 C ATOM 377 CZ PHE A 24 67.446 9.633 -2.279 1.00 1.85 C ATOM 0 H PHE A 24 68.403 5.543 -7.441 1.00 0.71 H new ATOM 0 HA PHE A 24 66.500 5.592 -5.323 1.00 0.72 H new ATOM 0 HB2 PHE A 24 68.906 5.974 -5.014 1.00 0.82 H new ATOM 0 HB3 PHE A 24 68.915 7.276 -6.187 1.00 0.82 H new ATOM 0 HD1 PHE A 24 67.611 9.415 -5.670 1.00 1.51 H new ATOM 0 HD2 PHE A 24 68.347 6.379 -2.720 1.00 1.81 H new ATOM 0 HE1 PHE A 24 67.111 11.044 -3.869 1.00 1.88 H new ATOM 0 HE2 PHE A 24 67.848 8.011 -0.918 1.00 2.09 H new ATOM 0 HZ PHE A 24 67.227 10.343 -1.495 1.00 1.85 H new ATOM 387 N ASP A 25 66.307 8.200 -7.302 1.00 0.81 N ATOM 388 CA ASP A 25 65.403 9.341 -7.629 1.00 0.97 C ATOM 389 C ASP A 25 64.071 8.822 -8.173 1.00 1.04 C ATOM 390 O ASP A 25 63.071 9.513 -8.158 1.00 1.23 O ATOM 391 CB ASP A 25 66.143 10.135 -8.707 1.00 1.18 C ATOM 392 CG ASP A 25 67.443 10.696 -8.132 1.00 1.57 C ATOM 393 OD1 ASP A 25 68.392 9.939 -8.013 1.00 1.98 O ATOM 394 OD2 ASP A 25 67.468 11.876 -7.819 1.00 2.18 O ATOM 0 H ASP A 25 67.109 8.089 -7.922 1.00 0.81 H new ATOM 0 HA ASP A 25 65.175 9.950 -6.754 1.00 0.97 H new ATOM 0 HB2 ASP A 25 66.359 9.493 -9.561 1.00 1.18 H new ATOM 0 HB3 ASP A 25 65.514 10.948 -9.070 1.00 1.18 H new ATOM 399 N ILE A 26 64.050 7.611 -8.662 1.00 0.99 N ATOM 400 CA ILE A 26 62.786 7.051 -9.216 1.00 1.18 C ATOM 401 C ILE A 26 61.821 6.668 -8.089 1.00 1.09 C ATOM 402 O ILE A 26 60.625 6.590 -8.287 1.00 1.23 O ATOM 403 CB ILE A 26 63.216 5.814 -9.994 1.00 1.38 C ATOM 404 CG1 ILE A 26 64.085 6.248 -11.180 1.00 1.55 C ATOM 405 CG2 ILE A 26 61.970 5.080 -10.499 1.00 1.60 C ATOM 406 CD1 ILE A 26 64.137 5.135 -12.226 1.00 1.61 C ATOM 0 H ILE A 26 64.855 6.986 -8.701 1.00 0.99 H new ATOM 0 HA ILE A 26 62.260 7.771 -9.842 1.00 1.18 H new ATOM 0 HB ILE A 26 63.790 5.146 -9.351 1.00 1.38 H new ATOM 0 HG12 ILE A 26 63.680 7.157 -11.624 1.00 1.55 H new ATOM 0 HG13 ILE A 26 65.092 6.483 -10.836 1.00 1.55 H new ATOM 0 HG21 ILE A 26 62.271 4.193 -11.057 1.00 1.60 H new ATOM 0 HG22 ILE A 26 61.354 4.783 -9.650 1.00 1.60 H new ATOM 0 HG23 ILE A 26 61.397 5.741 -11.150 1.00 1.60 H new ATOM 0 HD11 ILE A 26 64.757 5.453 -13.065 1.00 1.61 H new ATOM 0 HD12 ILE A 26 64.563 4.236 -11.780 1.00 1.61 H new ATOM 0 HD13 ILE A 26 63.129 4.921 -12.580 1.00 1.61 H new ATOM 418 N PHE A 27 62.327 6.426 -6.910 1.00 0.94 N ATOM 419 CA PHE A 27 61.430 6.046 -5.783 1.00 0.95 C ATOM 420 C PHE A 27 60.951 7.296 -5.039 1.00 0.79 C ATOM 421 O PHE A 27 59.873 7.319 -4.478 1.00 0.87 O ATOM 422 CB PHE A 27 62.293 5.169 -4.876 1.00 1.05 C ATOM 423 CG PHE A 27 62.937 4.082 -5.703 1.00 1.28 C ATOM 424 CD1 PHE A 27 62.144 3.236 -6.487 1.00 1.67 C ATOM 425 CD2 PHE A 27 64.329 3.923 -5.690 1.00 1.97 C ATOM 426 CE1 PHE A 27 62.742 2.230 -7.258 1.00 1.91 C ATOM 427 CE2 PHE A 27 64.926 2.919 -6.462 1.00 2.24 C ATOM 428 CZ PHE A 27 64.133 2.073 -7.245 1.00 1.91 C ATOM 0 H PHE A 27 63.319 6.475 -6.680 1.00 0.94 H new ATOM 0 HA PHE A 27 60.535 5.524 -6.121 1.00 0.95 H new ATOM 0 HB2 PHE A 27 63.058 5.772 -4.388 1.00 1.05 H new ATOM 0 HB3 PHE A 27 61.682 4.729 -4.087 1.00 1.05 H new ATOM 0 HD1 PHE A 27 61.071 3.359 -6.498 1.00 1.67 H new ATOM 0 HD2 PHE A 27 64.941 4.575 -5.085 1.00 1.97 H new ATOM 0 HE1 PHE A 27 62.130 1.576 -7.862 1.00 1.91 H new ATOM 0 HE2 PHE A 27 65.999 2.798 -6.453 1.00 2.24 H new ATOM 0 HZ PHE A 27 64.594 1.298 -7.840 1.00 1.91 H new ATOM 438 N VAL A 28 61.739 8.337 -5.033 1.00 0.76 N ATOM 439 CA VAL A 28 61.324 9.582 -4.329 1.00 0.78 C ATOM 440 C VAL A 28 60.324 10.367 -5.183 1.00 0.97 C ATOM 441 O VAL A 28 59.919 11.459 -4.837 1.00 1.39 O ATOM 442 CB VAL A 28 62.615 10.377 -4.146 1.00 0.77 C ATOM 443 CG1 VAL A 28 63.624 9.539 -3.359 1.00 1.33 C ATOM 444 CG2 VAL A 28 63.201 10.726 -5.517 1.00 1.34 C ATOM 0 H VAL A 28 62.652 8.378 -5.486 1.00 0.76 H new ATOM 0 HA VAL A 28 60.832 9.376 -3.378 1.00 0.78 H new ATOM 0 HB VAL A 28 62.400 11.295 -3.599 1.00 0.77 H new ATOM 0 HG11 VAL A 28 64.545 10.107 -3.229 1.00 1.33 H new ATOM 0 HG12 VAL A 28 63.208 9.292 -2.382 1.00 1.33 H new ATOM 0 HG13 VAL A 28 63.838 8.620 -3.905 1.00 1.33 H new ATOM 0 HG21 VAL A 28 64.122 11.293 -5.385 1.00 1.34 H new ATOM 0 HG22 VAL A 28 63.415 9.809 -6.065 1.00 1.34 H new ATOM 0 HG23 VAL A 28 62.483 11.325 -6.078 1.00 1.34 H new ATOM 454 N LEU A 29 59.924 9.819 -6.298 1.00 1.11 N ATOM 455 CA LEU A 29 58.950 10.532 -7.173 1.00 1.39 C ATOM 456 C LEU A 29 57.700 10.915 -6.378 1.00 1.56 C ATOM 457 O LEU A 29 56.719 10.199 -6.361 1.00 1.98 O ATOM 458 CB LEU A 29 58.596 9.529 -8.272 1.00 1.45 C ATOM 459 CG LEU A 29 59.293 9.928 -9.572 1.00 1.71 C ATOM 460 CD1 LEU A 29 58.652 11.205 -10.123 1.00 2.28 C ATOM 461 CD2 LEU A 29 60.777 10.181 -9.298 1.00 2.41 C ATOM 0 H LEU A 29 60.230 8.908 -6.641 1.00 1.11 H new ATOM 0 HA LEU A 29 59.363 11.456 -7.578 1.00 1.39 H new ATOM 0 HB2 LEU A 29 58.903 8.526 -7.976 1.00 1.45 H new ATOM 0 HB3 LEU A 29 57.516 9.502 -8.420 1.00 1.45 H new ATOM 0 HG LEU A 29 59.189 9.125 -10.301 1.00 1.71 H new ATOM 0 HD11 LEU A 29 59.149 11.490 -11.050 1.00 2.28 H new ATOM 0 HD12 LEU A 29 57.594 11.026 -10.318 1.00 2.28 H new ATOM 0 HD13 LEU A 29 58.756 12.008 -9.394 1.00 2.28 H new ATOM 0 HD21 LEU A 29 61.275 10.466 -10.225 1.00 2.41 H new ATOM 0 HD22 LEU A 29 60.881 10.985 -8.569 1.00 2.41 H new ATOM 0 HD23 LEU A 29 61.234 9.273 -8.905 1.00 2.41 H new ATOM 473 N GLY A 30 57.726 12.041 -5.718 1.00 1.92 N ATOM 474 CA GLY A 30 56.538 12.467 -4.926 1.00 2.16 C ATOM 475 C GLY A 30 56.977 12.854 -3.513 1.00 1.95 C ATOM 476 O GLY A 30 56.246 13.487 -2.778 1.00 2.01 O ATOM 0 H GLY A 30 58.518 12.683 -5.693 1.00 1.92 H new ATOM 0 HA2 GLY A 30 56.049 13.312 -5.410 1.00 2.16 H new ATOM 0 HA3 GLY A 30 55.808 11.659 -4.883 1.00 2.16 H new ATOM 480 N ALA A 31 58.166 12.480 -3.128 1.00 1.94 N ATOM 481 CA ALA A 31 58.649 12.831 -1.762 1.00 1.87 C ATOM 482 C ALA A 31 58.562 14.344 -1.546 1.00 2.03 C ATOM 483 O ALA A 31 58.053 15.069 -2.377 1.00 2.28 O ATOM 484 CB ALA A 31 60.104 12.365 -1.725 1.00 1.50 C ATOM 0 H ALA A 31 58.823 11.948 -3.698 1.00 1.94 H new ATOM 0 HA ALA A 31 58.053 12.363 -0.978 1.00 1.87 H new ATOM 0 HB1 ALA A 31 60.533 12.588 -0.748 1.00 1.50 H new ATOM 0 HB2 ALA A 31 60.147 11.290 -1.903 1.00 1.50 H new ATOM 0 HB3 ALA A 31 60.672 12.883 -2.498 1.00 1.50 H new ATOM 490 N GLU A 32 59.056 14.826 -0.439 1.00 2.22 N ATOM 491 CA GLU A 32 59.000 16.294 -0.178 1.00 2.52 C ATOM 492 C GLU A 32 60.407 16.893 -0.220 1.00 2.19 C ATOM 493 O GLU A 32 60.588 18.058 -0.513 1.00 2.44 O ATOM 494 CB GLU A 32 58.401 16.427 1.222 1.00 3.02 C ATOM 495 CG GLU A 32 59.152 15.512 2.190 1.00 3.65 C ATOM 496 CD GLU A 32 59.197 16.162 3.574 1.00 4.03 C ATOM 497 OE1 GLU A 32 58.141 16.516 4.074 1.00 4.40 O ATOM 498 OE2 GLU A 32 60.284 16.294 4.109 1.00 4.34 O ATOM 0 H GLU A 32 59.495 14.270 0.295 1.00 2.22 H new ATOM 0 HA GLU A 32 58.408 16.823 -0.925 1.00 2.52 H new ATOM 0 HB2 GLU A 32 58.465 17.461 1.559 1.00 3.02 H new ATOM 0 HB3 GLU A 32 57.344 16.163 1.203 1.00 3.02 H new ATOM 0 HG2 GLU A 32 58.658 14.542 2.248 1.00 3.65 H new ATOM 0 HG3 GLU A 32 60.164 15.333 1.827 1.00 3.65 H new ATOM 505 N ASP A 33 61.408 16.107 0.070 1.00 1.88 N ATOM 506 CA ASP A 33 62.802 16.636 0.044 1.00 1.82 C ATOM 507 C ASP A 33 63.689 15.757 -0.842 1.00 1.49 C ATOM 508 O ASP A 33 64.823 16.089 -1.124 1.00 1.70 O ATOM 509 CB ASP A 33 63.273 16.582 1.498 1.00 2.02 C ATOM 510 CG ASP A 33 63.514 15.127 1.903 1.00 2.43 C ATOM 511 OD1 ASP A 33 63.066 14.250 1.183 1.00 2.98 O ATOM 512 OD2 ASP A 33 64.141 14.913 2.928 1.00 2.79 O ATOM 0 H ASP A 33 61.321 15.123 0.323 1.00 1.88 H new ATOM 0 HA ASP A 33 62.852 17.646 -0.364 1.00 1.82 H new ATOM 0 HB2 ASP A 33 64.190 17.160 1.616 1.00 2.02 H new ATOM 0 HB3 ASP A 33 62.525 17.033 2.150 1.00 2.02 H new ATOM 517 N GLY A 34 63.182 14.639 -1.283 1.00 1.25 N ATOM 518 CA GLY A 34 63.999 13.743 -2.151 1.00 1.06 C ATOM 519 C GLY A 34 64.450 12.521 -1.348 1.00 0.97 C ATOM 520 O GLY A 34 65.622 12.210 -1.281 1.00 1.19 O ATOM 0 H GLY A 34 62.239 14.307 -1.081 1.00 1.25 H new ATOM 0 HA2 GLY A 34 63.416 13.427 -3.016 1.00 1.06 H new ATOM 0 HA3 GLY A 34 64.867 14.281 -2.531 1.00 1.06 H new ATOM 524 N CYS A 35 63.528 11.825 -0.741 1.00 0.83 N ATOM 525 CA CYS A 35 63.906 10.621 0.054 1.00 0.79 C ATOM 526 C CYS A 35 63.065 9.418 -0.383 1.00 0.72 C ATOM 527 O CYS A 35 62.037 9.566 -1.014 1.00 0.75 O ATOM 528 CB CYS A 35 63.601 10.991 1.506 1.00 0.83 C ATOM 529 SG CYS A 35 64.926 12.042 2.152 1.00 1.87 S ATOM 0 H CYS A 35 62.530 12.037 -0.761 1.00 0.83 H new ATOM 0 HA CYS A 35 64.952 10.346 -0.083 1.00 0.79 H new ATOM 0 HB2 CYS A 35 62.646 11.513 1.567 1.00 0.83 H new ATOM 0 HB3 CYS A 35 63.510 10.089 2.111 1.00 0.83 H new ATOM 0 HG CYS A 35 64.666 12.359 3.386 1.00 1.87 H new ATOM 535 N ILE A 36 63.492 8.231 -0.055 1.00 0.68 N ATOM 536 CA ILE A 36 62.713 7.022 -0.457 1.00 0.69 C ATOM 537 C ILE A 36 61.987 6.445 0.764 1.00 0.78 C ATOM 538 O ILE A 36 62.376 5.431 1.308 1.00 0.91 O ATOM 539 CB ILE A 36 63.742 6.015 -0.997 1.00 0.66 C ATOM 540 CG1 ILE A 36 64.938 6.750 -1.618 1.00 0.65 C ATOM 541 CG2 ILE A 36 63.085 5.144 -2.070 1.00 0.65 C ATOM 542 CD1 ILE A 36 65.938 5.729 -2.163 1.00 0.76 C ATOM 0 H ILE A 36 64.344 8.044 0.473 1.00 0.68 H new ATOM 0 HA ILE A 36 61.959 7.255 -1.208 1.00 0.69 H new ATOM 0 HB ILE A 36 64.092 5.397 -0.170 1.00 0.66 H new ATOM 0 HG12 ILE A 36 64.599 7.406 -2.420 1.00 0.65 H new ATOM 0 HG13 ILE A 36 65.418 7.382 -0.871 1.00 0.65 H new ATOM 0 HG21 ILE A 36 63.813 4.429 -2.454 1.00 0.65 H new ATOM 0 HG22 ILE A 36 62.242 4.606 -1.636 1.00 0.65 H new ATOM 0 HG23 ILE A 36 62.731 5.776 -2.885 1.00 0.65 H new ATOM 0 HD11 ILE A 36 66.787 6.251 -2.604 1.00 0.76 H new ATOM 0 HD12 ILE A 36 66.286 5.091 -1.351 1.00 0.76 H new ATOM 0 HD13 ILE A 36 65.454 5.116 -2.924 1.00 0.76 H new ATOM 554 N SER A 37 60.939 7.090 1.199 1.00 0.79 N ATOM 555 CA SER A 37 60.190 6.590 2.388 1.00 0.91 C ATOM 556 C SER A 37 59.834 5.111 2.217 1.00 0.85 C ATOM 557 O SER A 37 59.898 4.566 1.133 1.00 0.92 O ATOM 558 CB SER A 37 58.922 7.441 2.441 1.00 1.09 C ATOM 559 OG SER A 37 58.591 7.709 3.798 1.00 1.94 O ATOM 0 H SER A 37 60.568 7.944 0.782 1.00 0.79 H new ATOM 0 HA SER A 37 60.777 6.667 3.303 1.00 0.91 H new ATOM 0 HB2 SER A 37 59.075 8.375 1.901 1.00 1.09 H new ATOM 0 HB3 SER A 37 58.100 6.920 1.950 1.00 1.09 H new ATOM 0 HG SER A 37 57.779 8.256 3.835 1.00 1.94 H new ATOM 565 N THR A 38 59.459 4.459 3.283 1.00 0.88 N ATOM 566 CA THR A 38 59.098 3.015 3.189 1.00 1.02 C ATOM 567 C THR A 38 57.921 2.822 2.230 1.00 1.13 C ATOM 568 O THR A 38 57.968 2.005 1.332 1.00 1.48 O ATOM 569 CB THR A 38 58.701 2.618 4.612 1.00 1.12 C ATOM 570 OG1 THR A 38 57.527 3.325 4.987 1.00 1.47 O ATOM 571 CG2 THR A 38 59.837 2.965 5.576 1.00 1.25 C ATOM 0 H THR A 38 59.387 4.864 4.216 1.00 0.88 H new ATOM 0 HA THR A 38 59.918 2.407 2.807 1.00 1.02 H new ATOM 0 HB THR A 38 58.509 1.546 4.651 1.00 1.12 H new ATOM 0 HG1 THR A 38 57.269 3.071 5.898 1.00 1.47 H new ATOM 0 HG21 THR A 38 59.553 2.682 6.590 1.00 1.25 H new ATOM 0 HG22 THR A 38 60.738 2.424 5.287 1.00 1.25 H new ATOM 0 HG23 THR A 38 60.030 4.037 5.540 1.00 1.25 H new ATOM 579 N LYS A 39 56.864 3.567 2.411 1.00 1.09 N ATOM 580 CA LYS A 39 55.688 3.421 1.505 1.00 1.33 C ATOM 581 C LYS A 39 56.153 3.326 0.050 1.00 1.20 C ATOM 582 O LYS A 39 55.532 2.679 -0.770 1.00 1.45 O ATOM 583 CB LYS A 39 54.856 4.685 1.723 1.00 1.57 C ATOM 584 CG LYS A 39 53.788 4.419 2.787 1.00 2.27 C ATOM 585 CD LYS A 39 53.385 5.738 3.447 1.00 2.86 C ATOM 586 CE LYS A 39 51.939 6.074 3.073 1.00 3.52 C ATOM 587 NZ LYS A 39 51.862 7.560 3.139 1.00 4.37 N ATOM 0 H LYS A 39 56.764 4.268 3.145 1.00 1.09 H new ATOM 0 HA LYS A 39 55.114 2.518 1.715 1.00 1.33 H new ATOM 0 HB2 LYS A 39 55.500 5.507 2.037 1.00 1.57 H new ATOM 0 HB3 LYS A 39 54.385 4.988 0.788 1.00 1.57 H new ATOM 0 HG2 LYS A 39 52.917 3.946 2.333 1.00 2.27 H new ATOM 0 HG3 LYS A 39 54.171 3.727 3.537 1.00 2.27 H new ATOM 0 HD2 LYS A 39 53.483 5.660 4.530 1.00 2.86 H new ATOM 0 HD3 LYS A 39 54.051 6.538 3.123 1.00 2.86 H new ATOM 0 HE2 LYS A 39 51.694 5.710 2.075 1.00 3.52 H new ATOM 0 HE3 LYS A 39 51.234 5.611 3.764 1.00 3.52 H new ATOM 0 HZ1 LYS A 39 50.899 7.869 2.895 1.00 4.37 H new ATOM 0 HZ2 LYS A 39 52.094 7.877 4.102 1.00 4.37 H new ATOM 0 HZ3 LYS A 39 52.539 7.973 2.466 1.00 4.37 H new ATOM 601 N GLU A 40 57.244 3.966 -0.276 1.00 0.96 N ATOM 602 CA GLU A 40 57.749 3.911 -1.678 1.00 0.95 C ATOM 603 C GLU A 40 58.956 2.972 -1.767 1.00 0.84 C ATOM 604 O GLU A 40 59.952 3.284 -2.387 1.00 0.95 O ATOM 605 CB GLU A 40 58.161 5.347 -2.006 1.00 1.08 C ATOM 606 CG GLU A 40 56.961 6.104 -2.579 1.00 1.33 C ATOM 607 CD GLU A 40 57.429 7.443 -3.150 1.00 1.85 C ATOM 608 OE1 GLU A 40 58.466 7.918 -2.718 1.00 1.99 O ATOM 609 OE2 GLU A 40 56.742 7.971 -4.009 1.00 2.70 O ATOM 0 H GLU A 40 57.806 4.524 0.367 1.00 0.96 H new ATOM 0 HA GLU A 40 57.000 3.533 -2.374 1.00 0.95 H new ATOM 0 HB2 GLU A 40 58.524 5.846 -1.108 1.00 1.08 H new ATOM 0 HB3 GLU A 40 58.981 5.346 -2.724 1.00 1.08 H new ATOM 0 HG2 GLU A 40 56.482 5.511 -3.358 1.00 1.33 H new ATOM 0 HG3 GLU A 40 56.216 6.269 -1.801 1.00 1.33 H new ATOM 616 N LEU A 41 58.873 1.825 -1.151 1.00 0.81 N ATOM 617 CA LEU A 41 60.017 0.869 -1.202 1.00 0.75 C ATOM 618 C LEU A 41 59.558 -0.476 -1.772 1.00 0.77 C ATOM 619 O LEU A 41 60.181 -1.031 -2.656 1.00 0.77 O ATOM 620 CB LEU A 41 60.467 0.711 0.251 1.00 0.82 C ATOM 621 CG LEU A 41 61.849 0.056 0.290 1.00 0.89 C ATOM 622 CD1 LEU A 41 61.743 -1.391 -0.196 1.00 1.10 C ATOM 623 CD2 LEU A 41 62.805 0.829 -0.621 1.00 1.20 C ATOM 0 H LEU A 41 58.065 1.508 -0.615 1.00 0.81 H new ATOM 0 HA LEU A 41 60.824 1.225 -1.842 1.00 0.75 H new ATOM 0 HB2 LEU A 41 60.501 1.685 0.740 1.00 0.82 H new ATOM 0 HB3 LEU A 41 59.749 0.103 0.801 1.00 0.82 H new ATOM 0 HG LEU A 41 62.228 0.069 1.312 1.00 0.89 H new ATOM 0 HD11 LEU A 41 62.728 -1.857 -0.168 1.00 1.10 H new ATOM 0 HD12 LEU A 41 61.062 -1.943 0.451 1.00 1.10 H new ATOM 0 HD13 LEU A 41 61.364 -1.405 -1.218 1.00 1.10 H new ATOM 0 HD21 LEU A 41 63.790 0.363 -0.594 1.00 1.20 H new ATOM 0 HD22 LEU A 41 62.425 0.815 -1.643 1.00 1.20 H new ATOM 0 HD23 LEU A 41 62.882 1.860 -0.276 1.00 1.20 H new ATOM 635 N GLY A 42 58.473 -1.005 -1.275 1.00 0.88 N ATOM 636 CA GLY A 42 57.977 -2.312 -1.790 1.00 1.02 C ATOM 637 C GLY A 42 58.041 -2.318 -3.319 1.00 0.99 C ATOM 638 O GLY A 42 58.656 -3.176 -3.919 1.00 1.11 O ATOM 0 H GLY A 42 57.909 -0.588 -0.534 1.00 0.88 H new ATOM 0 HA2 GLY A 42 58.580 -3.126 -1.387 1.00 1.02 H new ATOM 0 HA3 GLY A 42 56.953 -2.480 -1.458 1.00 1.02 H new ATOM 642 N LYS A 43 57.410 -1.368 -3.956 1.00 0.91 N ATOM 643 CA LYS A 43 57.439 -1.327 -5.446 1.00 1.00 C ATOM 644 C LYS A 43 58.884 -1.216 -5.943 1.00 0.84 C ATOM 645 O LYS A 43 59.190 -1.547 -7.071 1.00 0.89 O ATOM 646 CB LYS A 43 56.625 -0.086 -5.830 1.00 1.12 C ATOM 647 CG LYS A 43 57.474 1.176 -5.653 1.00 1.32 C ATOM 648 CD LYS A 43 56.681 2.392 -6.135 1.00 1.85 C ATOM 649 CE LYS A 43 57.628 3.389 -6.807 1.00 2.24 C ATOM 650 NZ LYS A 43 56.985 4.719 -6.614 1.00 2.80 N ATOM 0 H LYS A 43 56.877 -0.621 -3.510 1.00 0.91 H new ATOM 0 HA LYS A 43 57.024 -2.230 -5.895 1.00 1.00 H new ATOM 0 HB2 LYS A 43 56.291 -0.167 -6.864 1.00 1.12 H new ATOM 0 HB3 LYS A 43 55.731 -0.022 -5.210 1.00 1.12 H new ATOM 0 HG2 LYS A 43 57.749 1.299 -4.605 1.00 1.32 H new ATOM 0 HG3 LYS A 43 58.402 1.086 -6.218 1.00 1.32 H new ATOM 0 HD2 LYS A 43 55.908 2.080 -6.837 1.00 1.85 H new ATOM 0 HD3 LYS A 43 56.175 2.866 -5.294 1.00 1.85 H new ATOM 0 HE2 LYS A 43 58.619 3.360 -6.354 1.00 2.24 H new ATOM 0 HE3 LYS A 43 57.755 3.161 -7.865 1.00 2.24 H new ATOM 0 HZ1 LYS A 43 57.576 5.457 -7.048 1.00 2.80 H new ATOM 0 HZ2 LYS A 43 56.046 4.719 -7.062 1.00 2.80 H new ATOM 0 HZ3 LYS A 43 56.883 4.911 -5.597 1.00 2.80 H new ATOM 664 N VAL A 44 59.775 -0.757 -5.107 1.00 0.75 N ATOM 665 CA VAL A 44 61.200 -0.633 -5.530 1.00 0.68 C ATOM 666 C VAL A 44 61.883 -2.002 -5.469 1.00 0.68 C ATOM 667 O VAL A 44 62.612 -2.385 -6.364 1.00 0.76 O ATOM 668 CB VAL A 44 61.833 0.327 -4.523 1.00 0.72 C ATOM 669 CG1 VAL A 44 63.250 0.681 -4.975 1.00 1.10 C ATOM 670 CG2 VAL A 44 60.992 1.602 -4.438 1.00 1.70 C ATOM 0 H VAL A 44 59.579 -0.463 -4.150 1.00 0.75 H new ATOM 0 HA VAL A 44 61.299 -0.269 -6.553 1.00 0.68 H new ATOM 0 HB VAL A 44 61.873 -0.149 -3.543 1.00 0.72 H new ATOM 0 HG11 VAL A 44 63.701 1.366 -4.256 1.00 1.10 H new ATOM 0 HG12 VAL A 44 63.850 -0.227 -5.037 1.00 1.10 H new ATOM 0 HG13 VAL A 44 63.211 1.157 -5.955 1.00 1.10 H new ATOM 0 HG21 VAL A 44 61.442 2.288 -3.720 1.00 1.70 H new ATOM 0 HG22 VAL A 44 60.952 2.077 -5.418 1.00 1.70 H new ATOM 0 HG23 VAL A 44 59.982 1.351 -4.115 1.00 1.70 H new ATOM 680 N MET A 45 61.650 -2.744 -4.423 1.00 0.79 N ATOM 681 CA MET A 45 62.280 -4.088 -4.308 1.00 0.99 C ATOM 682 C MET A 45 61.623 -5.058 -5.292 1.00 1.03 C ATOM 683 O MET A 45 62.161 -6.100 -5.609 1.00 1.16 O ATOM 684 CB MET A 45 62.018 -4.528 -2.867 1.00 1.26 C ATOM 685 CG MET A 45 63.164 -4.056 -1.971 1.00 1.54 C ATOM 686 SD MET A 45 64.337 -5.414 -1.725 1.00 2.11 S ATOM 687 CE MET A 45 65.852 -4.438 -1.886 1.00 1.74 C ATOM 0 H MET A 45 61.050 -2.478 -3.642 1.00 0.79 H new ATOM 0 HA MET A 45 63.345 -4.068 -4.539 1.00 0.99 H new ATOM 0 HB2 MET A 45 61.073 -4.113 -2.515 1.00 1.26 H new ATOM 0 HB3 MET A 45 61.928 -5.613 -2.818 1.00 1.26 H new ATOM 0 HG2 MET A 45 63.668 -3.204 -2.426 1.00 1.54 H new ATOM 0 HG3 MET A 45 62.774 -3.720 -1.010 1.00 1.54 H new ATOM 0 HE1 MET A 45 66.718 -5.089 -1.766 1.00 1.74 H new ATOM 0 HE2 MET A 45 65.882 -3.972 -2.871 1.00 1.74 H new ATOM 0 HE3 MET A 45 65.870 -3.665 -1.118 1.00 1.74 H new ATOM 697 N ARG A 46 60.459 -4.721 -5.778 1.00 1.05 N ATOM 698 CA ARG A 46 59.762 -5.620 -6.741 1.00 1.22 C ATOM 699 C ARG A 46 60.453 -5.575 -8.105 1.00 1.26 C ATOM 700 O ARG A 46 60.742 -6.595 -8.699 1.00 1.51 O ATOM 701 CB ARG A 46 58.341 -5.066 -6.838 1.00 1.28 C ATOM 702 CG ARG A 46 57.370 -6.030 -6.153 1.00 1.46 C ATOM 703 CD ARG A 46 56.181 -5.246 -5.594 1.00 1.98 C ATOM 704 NE ARG A 46 55.019 -6.169 -5.729 1.00 2.34 N ATOM 705 CZ ARG A 46 53.811 -5.737 -5.486 1.00 2.82 C ATOM 706 NH1 ARG A 46 53.635 -4.585 -4.900 1.00 3.34 N ATOM 707 NH2 ARG A 46 52.780 -6.460 -5.828 1.00 3.26 N ATOM 0 H ARG A 46 59.960 -3.861 -5.549 1.00 1.05 H new ATOM 0 HA ARG A 46 59.773 -6.661 -6.418 1.00 1.22 H new ATOM 0 HB2 ARG A 46 58.289 -4.085 -6.367 1.00 1.28 H new ATOM 0 HB3 ARG A 46 58.062 -4.933 -7.883 1.00 1.28 H new ATOM 0 HG2 ARG A 46 57.023 -6.780 -6.864 1.00 1.46 H new ATOM 0 HG3 ARG A 46 57.877 -6.564 -5.349 1.00 1.46 H new ATOM 0 HD2 ARG A 46 56.345 -4.967 -4.553 1.00 1.98 H new ATOM 0 HD3 ARG A 46 56.019 -4.323 -6.150 1.00 1.98 H new ATOM 0 HE ARG A 46 55.167 -7.138 -6.011 1.00 2.34 H new ATOM 0 HH11 ARG A 46 54.441 -4.021 -4.631 1.00 3.34 H new ATOM 0 HH12 ARG A 46 52.691 -4.248 -4.711 1.00 3.34 H new ATOM 0 HH21 ARG A 46 52.918 -7.362 -6.285 1.00 3.26 H new ATOM 0 HH22 ARG A 46 51.836 -6.124 -5.639 1.00 3.26 H new ATOM 721 N MET A 47 60.721 -4.401 -8.609 1.00 1.11 N ATOM 722 CA MET A 47 61.394 -4.298 -9.936 1.00 1.26 C ATOM 723 C MET A 47 62.898 -4.542 -9.784 1.00 1.19 C ATOM 724 O MET A 47 63.506 -5.237 -10.573 1.00 1.31 O ATOM 725 CB MET A 47 61.125 -2.867 -10.408 1.00 1.28 C ATOM 726 CG MET A 47 61.977 -1.890 -9.597 1.00 1.46 C ATOM 727 SD MET A 47 61.559 -0.192 -10.066 1.00 1.99 S ATOM 728 CE MET A 47 63.086 0.180 -10.960 1.00 2.19 C ATOM 0 H MET A 47 60.504 -3.511 -8.161 1.00 1.11 H new ATOM 0 HA MET A 47 61.023 -5.036 -10.647 1.00 1.26 H new ATOM 0 HB2 MET A 47 61.357 -2.774 -11.469 1.00 1.28 H new ATOM 0 HB3 MET A 47 60.068 -2.627 -10.291 1.00 1.28 H new ATOM 0 HG2 MET A 47 61.803 -2.037 -8.531 1.00 1.46 H new ATOM 0 HG3 MET A 47 63.036 -2.078 -9.777 1.00 1.46 H new ATOM 0 HE1 MET A 47 62.940 1.068 -11.575 1.00 2.19 H new ATOM 0 HE2 MET A 47 63.890 0.361 -10.247 1.00 2.19 H new ATOM 0 HE3 MET A 47 63.349 -0.664 -11.597 1.00 2.19 H new ATOM 738 N LEU A 48 63.501 -3.978 -8.772 1.00 1.09 N ATOM 739 CA LEU A 48 64.963 -4.181 -8.566 1.00 1.18 C ATOM 740 C LEU A 48 65.317 -5.667 -8.679 1.00 1.51 C ATOM 741 O LEU A 48 66.421 -6.024 -9.038 1.00 1.89 O ATOM 742 CB LEU A 48 65.225 -3.671 -7.149 1.00 1.18 C ATOM 743 CG LEU A 48 65.657 -2.202 -7.193 1.00 1.35 C ATOM 744 CD1 LEU A 48 67.115 -2.111 -7.643 1.00 2.05 C ATOM 745 CD2 LEU A 48 64.772 -1.423 -8.174 1.00 1.70 C ATOM 0 H LEU A 48 63.044 -3.385 -8.079 1.00 1.09 H new ATOM 0 HA LEU A 48 65.565 -3.660 -9.310 1.00 1.18 H new ATOM 0 HB2 LEU A 48 64.325 -3.776 -6.544 1.00 1.18 H new ATOM 0 HB3 LEU A 48 66.000 -4.273 -6.675 1.00 1.18 H new ATOM 0 HG LEU A 48 65.553 -1.771 -6.197 1.00 1.35 H new ATOM 0 HD11 LEU A 48 67.422 -1.065 -7.674 1.00 2.05 H new ATOM 0 HD12 LEU A 48 67.747 -2.654 -6.940 1.00 2.05 H new ATOM 0 HD13 LEU A 48 67.217 -2.549 -8.636 1.00 2.05 H new ATOM 0 HD21 LEU A 48 65.087 -0.380 -8.198 1.00 1.70 H new ATOM 0 HD22 LEU A 48 64.867 -1.854 -9.171 1.00 1.70 H new ATOM 0 HD23 LEU A 48 63.733 -1.481 -7.851 1.00 1.70 H new ATOM 757 N GLY A 49 64.390 -6.534 -8.377 1.00 1.56 N ATOM 758 CA GLY A 49 64.680 -7.994 -8.472 1.00 1.97 C ATOM 759 C GLY A 49 64.421 -8.661 -7.120 1.00 1.69 C ATOM 760 O GLY A 49 64.749 -9.813 -6.914 1.00 1.87 O ATOM 0 H GLY A 49 63.447 -6.296 -8.069 1.00 1.56 H new ATOM 0 HA2 GLY A 49 64.054 -8.450 -9.239 1.00 1.97 H new ATOM 0 HA3 GLY A 49 65.716 -8.150 -8.773 1.00 1.97 H new ATOM 764 N GLN A 50 63.835 -7.950 -6.196 1.00 1.38 N ATOM 765 CA GLN A 50 63.556 -8.552 -4.860 1.00 1.26 C ATOM 766 C GLN A 50 62.047 -8.719 -4.660 1.00 1.19 C ATOM 767 O GLN A 50 61.250 -8.245 -5.445 1.00 1.25 O ATOM 768 CB GLN A 50 64.122 -7.555 -3.847 1.00 1.39 C ATOM 769 CG GLN A 50 65.642 -7.712 -3.765 1.00 1.69 C ATOM 770 CD GLN A 50 66.308 -6.783 -4.782 1.00 2.12 C ATOM 771 OE1 GLN A 50 65.649 -5.979 -5.411 1.00 2.58 O ATOM 772 NE2 GLN A 50 67.597 -6.858 -4.970 1.00 2.76 N ATOM 0 H GLN A 50 63.538 -6.981 -6.307 1.00 1.38 H new ATOM 0 HA GLN A 50 64.003 -9.540 -4.753 1.00 1.26 H new ATOM 0 HB2 GLN A 50 63.867 -6.537 -4.142 1.00 1.39 H new ATOM 0 HB3 GLN A 50 63.676 -7.724 -2.867 1.00 1.39 H new ATOM 0 HG2 GLN A 50 65.989 -7.475 -2.759 1.00 1.69 H new ATOM 0 HG3 GLN A 50 65.922 -8.746 -3.964 1.00 1.69 H new ATOM 0 HE21 GLN A 50 68.151 -7.533 -4.442 1.00 2.76 H new ATOM 0 HE22 GLN A 50 68.051 -6.242 -5.645 1.00 2.76 H new ATOM 781 N ASN A 51 61.651 -9.389 -3.613 1.00 1.22 N ATOM 782 CA ASN A 51 60.196 -9.589 -3.357 1.00 1.29 C ATOM 783 C ASN A 51 59.934 -9.660 -1.851 1.00 1.25 C ATOM 784 O ASN A 51 59.469 -10.663 -1.347 1.00 1.41 O ATOM 785 CB ASN A 51 59.854 -10.923 -4.024 1.00 1.54 C ATOM 786 CG ASN A 51 60.864 -11.986 -3.590 1.00 1.88 C ATOM 787 OD1 ASN A 51 61.584 -11.800 -2.630 1.00 2.25 O ATOM 788 ND2 ASN A 51 60.947 -13.102 -4.261 1.00 2.57 N ATOM 0 H ASN A 51 62.274 -9.808 -2.922 1.00 1.22 H new ATOM 0 HA ASN A 51 59.590 -8.772 -3.749 1.00 1.29 H new ATOM 0 HB2 ASN A 51 58.845 -11.231 -3.749 1.00 1.54 H new ATOM 0 HB3 ASN A 51 59.869 -10.814 -5.108 1.00 1.54 H new ATOM 0 HD21 ASN A 51 61.617 -13.818 -3.979 1.00 2.57 H new ATOM 0 HD22 ASN A 51 60.342 -13.258 -5.067 1.00 2.57 H new ATOM 795 N PRO A 52 60.248 -8.584 -1.182 1.00 1.15 N ATOM 796 CA PRO A 52 60.053 -8.513 0.286 1.00 1.20 C ATOM 797 C PRO A 52 58.566 -8.374 0.625 1.00 1.33 C ATOM 798 O PRO A 52 57.834 -7.659 -0.030 1.00 1.45 O ATOM 799 CB PRO A 52 60.818 -7.256 0.688 1.00 1.19 C ATOM 800 CG PRO A 52 60.847 -6.409 -0.544 1.00 1.20 C ATOM 801 CD PRO A 52 60.810 -7.343 -1.727 1.00 1.14 C ATOM 0 HA PRO A 52 60.401 -9.405 0.806 1.00 1.20 H new ATOM 0 HB2 PRO A 52 60.323 -6.739 1.510 1.00 1.19 H new ATOM 0 HB3 PRO A 52 61.826 -7.498 1.024 1.00 1.19 H new ATOM 0 HG2 PRO A 52 59.995 -5.729 -0.564 1.00 1.20 H new ATOM 0 HG3 PRO A 52 61.747 -5.794 -0.567 1.00 1.20 H new ATOM 0 HD2 PRO A 52 60.192 -6.944 -2.531 1.00 1.14 H new ATOM 0 HD3 PRO A 52 61.806 -7.503 -2.140 1.00 1.14 H new ATOM 809 N THR A 53 58.117 -9.051 1.646 1.00 1.39 N ATOM 810 CA THR A 53 56.679 -8.956 2.029 1.00 1.58 C ATOM 811 C THR A 53 56.349 -7.532 2.485 1.00 1.47 C ATOM 812 O THR A 53 57.217 -6.687 2.554 1.00 1.27 O ATOM 813 CB THR A 53 56.506 -9.941 3.187 1.00 1.77 C ATOM 814 OG1 THR A 53 57.784 -10.336 3.670 1.00 1.69 O ATOM 815 CG2 THR A 53 55.739 -11.172 2.702 1.00 1.97 C ATOM 0 H THR A 53 58.683 -9.665 2.231 1.00 1.39 H new ATOM 0 HA THR A 53 56.015 -9.188 1.196 1.00 1.58 H new ATOM 0 HB THR A 53 55.948 -9.461 3.991 1.00 1.77 H new ATOM 0 HG1 THR A 53 57.673 -10.966 4.412 1.00 1.69 H new ATOM 0 HG21 THR A 53 55.616 -11.873 3.528 1.00 1.97 H new ATOM 0 HG22 THR A 53 54.759 -10.869 2.335 1.00 1.97 H new ATOM 0 HG23 THR A 53 56.295 -11.653 1.897 1.00 1.97 H new ATOM 823 N PRO A 54 55.097 -7.319 2.784 1.00 1.64 N ATOM 824 CA PRO A 54 54.639 -5.984 3.243 1.00 1.63 C ATOM 825 C PRO A 54 55.147 -5.708 4.661 1.00 1.55 C ATOM 826 O PRO A 54 55.511 -4.597 4.996 1.00 1.47 O ATOM 827 CB PRO A 54 53.117 -6.099 3.217 1.00 1.92 C ATOM 828 CG PRO A 54 52.838 -7.561 3.353 1.00 2.08 C ATOM 829 CD PRO A 54 53.998 -8.290 2.725 1.00 1.93 C ATOM 0 HA PRO A 54 55.007 -5.165 2.625 1.00 1.63 H new ATOM 0 HB2 PRO A 54 52.664 -5.533 4.031 1.00 1.92 H new ATOM 0 HB3 PRO A 54 52.707 -5.704 2.288 1.00 1.92 H new ATOM 0 HG2 PRO A 54 52.731 -7.837 4.402 1.00 2.08 H new ATOM 0 HG3 PRO A 54 51.903 -7.823 2.857 1.00 2.08 H new ATOM 0 HD2 PRO A 54 54.240 -9.202 3.271 1.00 1.93 H new ATOM 0 HD3 PRO A 54 53.778 -8.583 1.698 1.00 1.93 H new ATOM 837 N GLU A 55 55.180 -6.712 5.495 1.00 1.61 N ATOM 838 CA GLU A 55 55.670 -6.508 6.888 1.00 1.58 C ATOM 839 C GLU A 55 57.195 -6.371 6.891 1.00 1.42 C ATOM 840 O GLU A 55 57.770 -5.734 7.752 1.00 1.36 O ATOM 841 CB GLU A 55 55.242 -7.764 7.646 1.00 1.74 C ATOM 842 CG GLU A 55 54.316 -7.376 8.801 1.00 2.16 C ATOM 843 CD GLU A 55 54.072 -8.594 9.694 1.00 2.56 C ATOM 844 OE1 GLU A 55 54.844 -8.793 10.616 1.00 3.10 O ATOM 845 OE2 GLU A 55 53.114 -9.307 9.440 1.00 2.83 O ATOM 0 H GLU A 55 54.889 -7.664 5.272 1.00 1.61 H new ATOM 0 HA GLU A 55 55.267 -5.603 7.342 1.00 1.58 H new ATOM 0 HB2 GLU A 55 54.731 -8.451 6.972 1.00 1.74 H new ATOM 0 HB3 GLU A 55 56.119 -8.286 8.029 1.00 1.74 H new ATOM 0 HG2 GLU A 55 54.762 -6.569 9.383 1.00 2.16 H new ATOM 0 HG3 GLU A 55 53.369 -7.002 8.412 1.00 2.16 H new ATOM 852 N GLU A 56 57.852 -6.963 5.931 1.00 1.38 N ATOM 853 CA GLU A 56 59.338 -6.868 5.873 1.00 1.26 C ATOM 854 C GLU A 56 59.759 -5.436 5.531 1.00 1.14 C ATOM 855 O GLU A 56 60.771 -4.947 5.996 1.00 1.07 O ATOM 856 CB GLU A 56 59.752 -7.828 4.756 1.00 1.32 C ATOM 857 CG GLU A 56 60.127 -9.183 5.358 1.00 2.10 C ATOM 858 CD GLU A 56 60.834 -10.033 4.301 1.00 2.79 C ATOM 859 OE1 GLU A 56 60.203 -10.351 3.307 1.00 3.40 O ATOM 860 OE2 GLU A 56 61.994 -10.351 4.504 1.00 3.18 O ATOM 0 H GLU A 56 57.423 -7.509 5.184 1.00 1.38 H new ATOM 0 HA GLU A 56 59.807 -7.122 6.823 1.00 1.26 H new ATOM 0 HB2 GLU A 56 58.935 -7.948 4.044 1.00 1.32 H new ATOM 0 HB3 GLU A 56 60.597 -7.417 4.204 1.00 1.32 H new ATOM 0 HG2 GLU A 56 60.778 -9.042 6.221 1.00 2.10 H new ATOM 0 HG3 GLU A 56 59.233 -9.695 5.713 1.00 2.10 H new ATOM 867 N LEU A 57 58.990 -4.761 4.720 1.00 1.17 N ATOM 868 CA LEU A 57 59.344 -3.361 4.346 1.00 1.13 C ATOM 869 C LEU A 57 59.658 -2.540 5.599 1.00 1.06 C ATOM 870 O LEU A 57 60.787 -2.159 5.834 1.00 1.02 O ATOM 871 CB LEU A 57 58.100 -2.817 3.642 1.00 1.24 C ATOM 872 CG LEU A 57 58.311 -2.859 2.127 1.00 1.41 C ATOM 873 CD1 LEU A 57 58.546 -4.304 1.684 1.00 1.93 C ATOM 874 CD2 LEU A 57 57.068 -2.310 1.424 1.00 1.87 C ATOM 0 H LEU A 57 58.132 -5.118 4.300 1.00 1.17 H new ATOM 0 HA LEU A 57 60.228 -3.312 3.710 1.00 1.13 H new ATOM 0 HB2 LEU A 57 57.227 -3.409 3.915 1.00 1.24 H new ATOM 0 HB3 LEU A 57 57.905 -1.794 3.964 1.00 1.24 H new ATOM 0 HG LEU A 57 59.177 -2.252 1.865 1.00 1.41 H new ATOM 0 HD11 LEU A 57 58.696 -4.334 0.605 1.00 1.93 H new ATOM 0 HD12 LEU A 57 59.430 -4.699 2.185 1.00 1.93 H new ATOM 0 HD13 LEU A 57 57.679 -4.911 1.947 1.00 1.93 H new ATOM 0 HD21 LEU A 57 57.218 -2.340 0.345 1.00 1.87 H new ATOM 0 HD22 LEU A 57 56.203 -2.918 1.687 1.00 1.87 H new ATOM 0 HD23 LEU A 57 56.897 -1.280 1.739 1.00 1.87 H new ATOM 886 N GLN A 58 58.670 -2.264 6.407 1.00 1.09 N ATOM 887 CA GLN A 58 58.918 -1.466 7.643 1.00 1.08 C ATOM 888 C GLN A 58 59.894 -2.212 8.560 1.00 1.04 C ATOM 889 O GLN A 58 60.807 -1.631 9.112 1.00 1.05 O ATOM 890 CB GLN A 58 57.541 -1.324 8.303 1.00 1.15 C ATOM 891 CG GLN A 58 57.699 -1.005 9.794 1.00 1.39 C ATOM 892 CD GLN A 58 58.743 0.098 9.983 1.00 1.62 C ATOM 893 OE1 GLN A 58 59.382 0.173 11.012 1.00 2.20 O ATOM 894 NE2 GLN A 58 58.939 0.968 9.032 1.00 1.88 N ATOM 0 H GLN A 58 57.703 -2.556 6.265 1.00 1.09 H new ATOM 0 HA GLN A 58 59.365 -0.494 7.434 1.00 1.08 H new ATOM 0 HB2 GLN A 58 56.974 -0.533 7.812 1.00 1.15 H new ATOM 0 HB3 GLN A 58 56.973 -2.246 8.179 1.00 1.15 H new ATOM 0 HG2 GLN A 58 56.743 -0.688 10.210 1.00 1.39 H new ATOM 0 HG3 GLN A 58 58.001 -1.901 10.336 1.00 1.39 H new ATOM 0 HE21 GLN A 58 58.403 0.907 8.166 1.00 1.88 H new ATOM 0 HE22 GLN A 58 59.628 1.710 9.154 1.00 1.88 H new ATOM 903 N GLU A 59 59.709 -3.493 8.723 1.00 1.07 N ATOM 904 CA GLU A 59 60.627 -4.272 9.603 1.00 1.09 C ATOM 905 C GLU A 59 62.081 -4.072 9.169 1.00 1.07 C ATOM 906 O GLU A 59 62.927 -3.699 9.956 1.00 1.08 O ATOM 907 CB GLU A 59 60.209 -5.731 9.420 1.00 1.17 C ATOM 908 CG GLU A 59 60.839 -6.583 10.524 1.00 1.28 C ATOM 909 CD GLU A 59 62.050 -7.331 9.962 1.00 1.84 C ATOM 910 OE1 GLU A 59 62.159 -7.415 8.750 1.00 2.18 O ATOM 911 OE2 GLU A 59 62.848 -7.804 10.754 1.00 2.48 O ATOM 0 H GLU A 59 58.963 -4.034 8.286 1.00 1.07 H new ATOM 0 HA GLU A 59 60.563 -3.956 10.644 1.00 1.09 H new ATOM 0 HB2 GLU A 59 59.123 -5.817 9.455 1.00 1.17 H new ATOM 0 HB3 GLU A 59 60.526 -6.092 8.442 1.00 1.17 H new ATOM 0 HG2 GLU A 59 61.144 -5.950 11.358 1.00 1.28 H new ATOM 0 HG3 GLU A 59 60.108 -7.292 10.913 1.00 1.28 H new ATOM 918 N MET A 60 62.380 -4.318 7.922 1.00 1.08 N ATOM 919 CA MET A 60 63.781 -4.141 7.445 1.00 1.09 C ATOM 920 C MET A 60 64.164 -2.659 7.462 1.00 1.10 C ATOM 921 O MET A 60 65.326 -2.310 7.518 1.00 1.47 O ATOM 922 CB MET A 60 63.785 -4.683 6.014 1.00 1.09 C ATOM 923 CG MET A 60 65.225 -4.939 5.570 1.00 1.42 C ATOM 924 SD MET A 60 65.696 -6.632 6.002 1.00 1.89 S ATOM 925 CE MET A 60 67.459 -6.482 5.625 1.00 1.71 C ATOM 0 H MET A 60 61.716 -4.633 7.215 1.00 1.08 H new ATOM 0 HA MET A 60 64.501 -4.660 8.078 1.00 1.09 H new ATOM 0 HB2 MET A 60 63.208 -5.606 5.962 1.00 1.09 H new ATOM 0 HB3 MET A 60 63.307 -3.970 5.342 1.00 1.09 H new ATOM 0 HG2 MET A 60 65.318 -4.787 4.495 1.00 1.42 H new ATOM 0 HG3 MET A 60 65.897 -4.229 6.051 1.00 1.42 H new ATOM 0 HE1 MET A 60 67.873 -7.470 5.424 1.00 1.71 H new ATOM 0 HE2 MET A 60 67.591 -5.848 4.748 1.00 1.71 H new ATOM 0 HE3 MET A 60 67.976 -6.038 6.475 1.00 1.71 H new ATOM 935 N ILE A 61 63.196 -1.785 7.416 1.00 0.91 N ATOM 936 CA ILE A 61 63.507 -0.326 7.433 1.00 0.95 C ATOM 937 C ILE A 61 63.462 0.205 8.868 1.00 0.94 C ATOM 938 O ILE A 61 63.759 1.354 9.125 1.00 1.06 O ATOM 939 CB ILE A 61 62.411 0.324 6.589 1.00 1.03 C ATOM 940 CG1 ILE A 61 62.618 -0.037 5.117 1.00 1.35 C ATOM 941 CG2 ILE A 61 62.473 1.844 6.753 1.00 1.55 C ATOM 942 CD1 ILE A 61 61.292 0.099 4.368 1.00 1.56 C ATOM 0 H ILE A 61 62.204 -2.017 7.367 1.00 0.91 H new ATOM 0 HA ILE A 61 64.502 -0.112 7.043 1.00 0.95 H new ATOM 0 HB ILE A 61 61.437 -0.038 6.919 1.00 1.03 H new ATOM 0 HG12 ILE A 61 63.368 0.618 4.673 1.00 1.35 H new ATOM 0 HG13 ILE A 61 62.994 -1.057 5.031 1.00 1.35 H new ATOM 0 HG21 ILE A 61 61.691 2.307 6.151 1.00 1.55 H new ATOM 0 HG22 ILE A 61 62.325 2.103 7.801 1.00 1.55 H new ATOM 0 HG23 ILE A 61 63.447 2.206 6.424 1.00 1.55 H new ATOM 0 HD11 ILE A 61 61.439 -0.158 3.319 1.00 1.56 H new ATOM 0 HD12 ILE A 61 60.555 -0.574 4.807 1.00 1.56 H new ATOM 0 HD13 ILE A 61 60.935 1.126 4.443 1.00 1.56 H new ATOM 954 N ASP A 62 63.085 -0.623 9.804 1.00 1.09 N ATOM 955 CA ASP A 62 63.014 -0.163 11.221 1.00 1.09 C ATOM 956 C ASP A 62 64.323 -0.473 11.954 1.00 1.11 C ATOM 957 O ASP A 62 64.542 -0.027 13.063 1.00 1.24 O ATOM 958 CB ASP A 62 61.862 -0.958 11.836 1.00 1.22 C ATOM 959 CG ASP A 62 61.339 -0.226 13.073 1.00 1.40 C ATOM 960 OD1 ASP A 62 61.569 0.968 13.172 1.00 1.91 O ATOM 961 OD2 ASP A 62 60.718 -0.873 13.900 1.00 1.87 O ATOM 0 H ASP A 62 62.823 -1.597 9.650 1.00 1.09 H new ATOM 0 HA ASP A 62 62.859 0.913 11.293 1.00 1.09 H new ATOM 0 HB2 ASP A 62 61.061 -1.080 11.107 1.00 1.22 H new ATOM 0 HB3 ASP A 62 62.201 -1.958 12.108 1.00 1.22 H new ATOM 966 N GLU A 63 65.190 -1.238 11.350 1.00 1.18 N ATOM 967 CA GLU A 63 66.477 -1.578 12.026 1.00 1.31 C ATOM 968 C GLU A 63 67.642 -0.825 11.377 1.00 1.18 C ATOM 969 O GLU A 63 68.474 -0.253 12.052 1.00 1.41 O ATOM 970 CB GLU A 63 66.641 -3.084 11.830 1.00 1.50 C ATOM 971 CG GLU A 63 65.385 -3.804 12.321 1.00 1.93 C ATOM 972 CD GLU A 63 65.647 -4.398 13.706 1.00 1.91 C ATOM 973 OE1 GLU A 63 66.195 -3.695 14.537 1.00 2.33 O ATOM 974 OE2 GLU A 63 65.293 -5.549 13.912 1.00 2.24 O ATOM 0 H GLU A 63 65.065 -1.642 10.422 1.00 1.18 H new ATOM 0 HA GLU A 63 66.471 -1.299 13.080 1.00 1.31 H new ATOM 0 HB2 GLU A 63 66.813 -3.307 10.777 1.00 1.50 H new ATOM 0 HB3 GLU A 63 67.514 -3.439 12.378 1.00 1.50 H new ATOM 0 HG2 GLU A 63 64.547 -3.108 12.365 1.00 1.93 H new ATOM 0 HG3 GLU A 63 65.108 -4.593 11.622 1.00 1.93 H new ATOM 981 N VAL A 64 67.713 -0.827 10.075 1.00 0.93 N ATOM 982 CA VAL A 64 68.831 -0.116 9.391 1.00 0.92 C ATOM 983 C VAL A 64 68.670 1.401 9.540 1.00 0.95 C ATOM 984 O VAL A 64 69.598 2.156 9.328 1.00 1.37 O ATOM 985 CB VAL A 64 68.730 -0.539 7.923 1.00 0.91 C ATOM 986 CG1 VAL A 64 67.614 0.246 7.228 1.00 1.66 C ATOM 987 CG2 VAL A 64 70.060 -0.261 7.221 1.00 1.51 C ATOM 0 H VAL A 64 67.047 -1.289 9.455 1.00 0.93 H new ATOM 0 HA VAL A 64 69.803 -0.366 9.816 1.00 0.92 H new ATOM 0 HB VAL A 64 68.503 -1.604 7.873 1.00 0.91 H new ATOM 0 HG11 VAL A 64 67.549 -0.061 6.184 1.00 1.66 H new ATOM 0 HG12 VAL A 64 66.665 0.046 7.725 1.00 1.66 H new ATOM 0 HG13 VAL A 64 67.833 1.313 7.280 1.00 1.66 H new ATOM 0 HG21 VAL A 64 69.990 -0.562 6.176 1.00 1.51 H new ATOM 0 HG22 VAL A 64 70.286 0.804 7.278 1.00 1.51 H new ATOM 0 HG23 VAL A 64 70.854 -0.827 7.709 1.00 1.51 H new ATOM 997 N ASP A 65 67.501 1.852 9.904 1.00 0.96 N ATOM 998 CA ASP A 65 67.287 3.320 10.064 1.00 1.02 C ATOM 999 C ASP A 65 68.063 3.836 11.279 1.00 1.06 C ATOM 1000 O ASP A 65 67.706 3.580 12.412 1.00 1.22 O ATOM 1001 CB ASP A 65 65.783 3.482 10.280 1.00 1.24 C ATOM 1002 CG ASP A 65 65.343 4.863 9.789 1.00 1.68 C ATOM 1003 OD1 ASP A 65 66.123 5.500 9.100 1.00 2.50 O ATOM 1004 OD2 ASP A 65 64.235 5.259 10.110 1.00 1.96 O ATOM 0 H ASP A 65 66.686 1.270 10.097 1.00 0.96 H new ATOM 0 HA ASP A 65 67.636 3.885 9.200 1.00 1.02 H new ATOM 0 HB2 ASP A 65 65.242 2.704 9.742 1.00 1.24 H new ATOM 0 HB3 ASP A 65 65.542 3.366 11.337 1.00 1.24 H new ATOM 1009 N GLU A 66 69.123 4.563 11.052 1.00 1.15 N ATOM 1010 CA GLU A 66 69.921 5.093 12.194 1.00 1.37 C ATOM 1011 C GLU A 66 69.464 6.512 12.547 1.00 1.34 C ATOM 1012 O GLU A 66 69.482 6.912 13.694 1.00 1.62 O ATOM 1013 CB GLU A 66 71.366 5.104 11.695 1.00 1.74 C ATOM 1014 CG GLU A 66 71.875 3.665 11.579 1.00 1.95 C ATOM 1015 CD GLU A 66 73.004 3.604 10.548 1.00 2.73 C ATOM 1016 OE1 GLU A 66 73.986 4.304 10.732 1.00 3.12 O ATOM 1017 OE2 GLU A 66 72.866 2.859 9.592 1.00 3.39 O ATOM 0 H GLU A 66 69.471 4.813 10.126 1.00 1.15 H new ATOM 0 HA GLU A 66 69.805 4.490 13.094 1.00 1.37 H new ATOM 0 HB2 GLU A 66 71.424 5.601 10.727 1.00 1.74 H new ATOM 0 HB3 GLU A 66 71.995 5.670 12.382 1.00 1.74 H new ATOM 0 HG2 GLU A 66 72.233 3.316 12.547 1.00 1.95 H new ATOM 0 HG3 GLU A 66 71.061 3.003 11.282 1.00 1.95 H new ATOM 1024 N ASP A 67 69.052 7.275 11.572 1.00 1.42 N ATOM 1025 CA ASP A 67 68.593 8.665 11.856 1.00 1.67 C ATOM 1026 C ASP A 67 67.250 8.638 12.587 1.00 1.70 C ATOM 1027 O ASP A 67 66.786 9.641 13.092 1.00 2.12 O ATOM 1028 CB ASP A 67 68.442 9.322 10.484 1.00 2.50 C ATOM 1029 CG ASP A 67 67.518 8.472 9.611 1.00 3.17 C ATOM 1030 OD1 ASP A 67 66.922 7.548 10.138 1.00 3.83 O ATOM 1031 OD2 ASP A 67 67.421 8.761 8.430 1.00 3.45 O ATOM 0 H ASP A 67 69.013 6.997 10.591 1.00 1.42 H new ATOM 0 HA ASP A 67 69.292 9.208 12.493 1.00 1.67 H new ATOM 0 HB2 ASP A 67 68.034 10.327 10.593 1.00 2.50 H new ATOM 0 HB3 ASP A 67 69.417 9.424 10.008 1.00 2.50 H new ATOM 1036 N GLY A 68 66.622 7.495 12.649 1.00 1.77 N ATOM 1037 CA GLY A 68 65.308 7.404 13.347 1.00 2.43 C ATOM 1038 C GLY A 68 64.283 8.275 12.619 1.00 2.01 C ATOM 1039 O GLY A 68 63.219 8.559 13.132 1.00 2.65 O ATOM 0 H GLY A 68 66.962 6.621 12.247 1.00 1.77 H new ATOM 0 HA2 GLY A 68 64.969 6.369 13.373 1.00 2.43 H new ATOM 0 HA3 GLY A 68 65.410 7.732 14.382 1.00 2.43 H new ATOM 1043 N SER A 69 64.596 8.700 11.425 1.00 1.59 N ATOM 1044 CA SER A 69 63.641 9.554 10.662 1.00 1.99 C ATOM 1045 C SER A 69 62.522 8.696 10.065 1.00 1.42 C ATOM 1046 O SER A 69 61.420 9.159 9.847 1.00 1.97 O ATOM 1047 CB SER A 69 64.479 10.187 9.552 1.00 2.89 C ATOM 1048 OG SER A 69 64.627 9.256 8.488 1.00 3.53 O ATOM 0 H SER A 69 65.472 8.493 10.945 1.00 1.59 H new ATOM 0 HA SER A 69 63.163 10.304 11.293 1.00 1.99 H new ATOM 0 HB2 SER A 69 63.998 11.096 9.191 1.00 2.89 H new ATOM 0 HB3 SER A 69 65.457 10.475 9.938 1.00 2.89 H new ATOM 0 HG SER A 69 64.322 9.665 7.651 1.00 3.53 H new ATOM 1054 N GLY A 70 62.796 7.449 9.800 1.00 1.23 N ATOM 1055 CA GLY A 70 61.749 6.563 9.218 1.00 1.51 C ATOM 1056 C GLY A 70 61.942 6.466 7.704 1.00 1.28 C ATOM 1057 O GLY A 70 61.488 5.534 7.069 1.00 1.42 O ATOM 0 H GLY A 70 63.700 7.005 9.961 1.00 1.23 H new ATOM 0 HA2 GLY A 70 61.807 5.571 9.666 1.00 1.51 H new ATOM 0 HA3 GLY A 70 60.758 6.957 9.444 1.00 1.51 H new ATOM 1061 N THR A 71 62.611 7.421 7.119 1.00 1.12 N ATOM 1062 CA THR A 71 62.831 7.381 5.644 1.00 0.98 C ATOM 1063 C THR A 71 64.125 6.628 5.322 1.00 0.88 C ATOM 1064 O THR A 71 64.954 6.402 6.182 1.00 0.92 O ATOM 1065 CB THR A 71 62.947 8.846 5.220 1.00 1.11 C ATOM 1066 OG1 THR A 71 63.670 9.568 6.207 1.00 1.83 O ATOM 1067 CG2 THR A 71 61.548 9.447 5.066 1.00 1.34 C ATOM 0 H THR A 71 63.015 8.227 7.597 1.00 1.12 H new ATOM 0 HA THR A 71 62.024 6.867 5.121 1.00 0.98 H new ATOM 0 HB THR A 71 63.473 8.908 4.267 1.00 1.11 H new ATOM 0 HG1 THR A 71 63.746 10.507 5.936 1.00 1.83 H new ATOM 0 HG21 THR A 71 61.632 10.491 4.764 1.00 1.34 H new ATOM 0 HG22 THR A 71 60.995 8.893 4.307 1.00 1.34 H new ATOM 0 HG23 THR A 71 61.019 9.386 6.017 1.00 1.34 H new ATOM 1075 N VAL A 72 64.301 6.236 4.090 1.00 0.83 N ATOM 1076 CA VAL A 72 65.538 5.498 3.711 1.00 0.76 C ATOM 1077 C VAL A 72 66.353 6.318 2.706 1.00 0.68 C ATOM 1078 O VAL A 72 66.063 6.339 1.527 1.00 0.72 O ATOM 1079 CB VAL A 72 65.043 4.202 3.069 1.00 0.79 C ATOM 1080 CG1 VAL A 72 66.185 3.190 3.028 1.00 0.87 C ATOM 1081 CG2 VAL A 72 63.886 3.626 3.891 1.00 1.02 C ATOM 0 H VAL A 72 63.641 6.395 3.329 1.00 0.83 H new ATOM 0 HA VAL A 72 66.186 5.307 4.567 1.00 0.76 H new ATOM 0 HB VAL A 72 64.698 4.410 2.056 1.00 0.79 H new ATOM 0 HG11 VAL A 72 65.835 2.265 2.571 1.00 0.87 H new ATOM 0 HG12 VAL A 72 67.009 3.595 2.441 1.00 0.87 H new ATOM 0 HG13 VAL A 72 66.527 2.986 4.043 1.00 0.87 H new ATOM 0 HG21 VAL A 72 63.536 2.702 3.430 1.00 1.02 H new ATOM 0 HG22 VAL A 72 64.228 3.418 4.905 1.00 1.02 H new ATOM 0 HG23 VAL A 72 63.069 4.347 3.924 1.00 1.02 H new ATOM 1091 N ASP A 73 67.372 6.995 3.165 1.00 0.72 N ATOM 1092 CA ASP A 73 68.204 7.813 2.235 1.00 0.76 C ATOM 1093 C ASP A 73 69.353 6.971 1.674 1.00 0.83 C ATOM 1094 O ASP A 73 69.607 5.871 2.123 1.00 1.49 O ATOM 1095 CB ASP A 73 68.749 8.958 3.091 1.00 0.98 C ATOM 1096 CG ASP A 73 69.635 9.861 2.229 1.00 1.30 C ATOM 1097 OD1 ASP A 73 69.095 10.745 1.584 1.00 1.89 O ATOM 1098 OD2 ASP A 73 70.837 9.654 2.229 1.00 1.99 O ATOM 0 H ASP A 73 67.664 7.017 4.142 1.00 0.72 H new ATOM 0 HA ASP A 73 67.631 8.178 1.383 1.00 0.76 H new ATOM 0 HB2 ASP A 73 67.926 9.534 3.514 1.00 0.98 H new ATOM 0 HB3 ASP A 73 69.322 8.560 3.928 1.00 0.98 H new ATOM 1103 N PHE A 74 70.050 7.480 0.695 1.00 0.67 N ATOM 1104 CA PHE A 74 71.183 6.707 0.107 1.00 0.64 C ATOM 1105 C PHE A 74 72.021 6.075 1.222 1.00 0.73 C ATOM 1106 O PHE A 74 72.633 5.041 1.040 1.00 0.87 O ATOM 1107 CB PHE A 74 72.008 7.735 -0.667 1.00 0.79 C ATOM 1108 CG PHE A 74 72.782 7.037 -1.759 1.00 0.86 C ATOM 1109 CD1 PHE A 74 72.137 6.118 -2.596 1.00 1.68 C ATOM 1110 CD2 PHE A 74 74.146 7.305 -1.933 1.00 1.33 C ATOM 1111 CE1 PHE A 74 72.855 5.468 -3.608 1.00 1.78 C ATOM 1112 CE2 PHE A 74 74.862 6.656 -2.945 1.00 1.45 C ATOM 1113 CZ PHE A 74 74.217 5.738 -3.783 1.00 1.20 C ATOM 0 H PHE A 74 69.885 8.396 0.277 1.00 0.67 H new ATOM 0 HA PHE A 74 70.841 5.896 -0.535 1.00 0.64 H new ATOM 0 HB2 PHE A 74 71.354 8.493 -1.097 1.00 0.79 H new ATOM 0 HB3 PHE A 74 72.693 8.250 0.007 1.00 0.79 H new ATOM 0 HD1 PHE A 74 71.086 5.910 -2.461 1.00 1.68 H new ATOM 0 HD2 PHE A 74 74.645 8.012 -1.287 1.00 1.33 H new ATOM 0 HE1 PHE A 74 72.358 4.759 -4.253 1.00 1.78 H new ATOM 0 HE2 PHE A 74 75.913 6.863 -3.080 1.00 1.45 H new ATOM 0 HZ PHE A 74 74.771 5.238 -4.564 1.00 1.20 H new ATOM 1123 N ASP A 75 72.048 6.685 2.374 1.00 0.94 N ATOM 1124 CA ASP A 75 72.844 6.115 3.498 1.00 1.11 C ATOM 1125 C ASP A 75 72.229 4.789 3.956 1.00 0.90 C ATOM 1126 O ASP A 75 72.842 3.744 3.860 1.00 0.94 O ATOM 1127 CB ASP A 75 72.760 7.159 4.613 1.00 1.45 C ATOM 1128 CG ASP A 75 73.041 8.547 4.035 1.00 2.16 C ATOM 1129 OD1 ASP A 75 73.507 8.614 2.909 1.00 2.66 O ATOM 1130 OD2 ASP A 75 72.786 9.518 4.727 1.00 2.78 O ATOM 0 H ASP A 75 71.554 7.552 2.586 1.00 0.94 H new ATOM 0 HA ASP A 75 73.875 5.908 3.213 1.00 1.11 H new ATOM 0 HB2 ASP A 75 71.771 7.138 5.072 1.00 1.45 H new ATOM 0 HB3 ASP A 75 73.480 6.927 5.397 1.00 1.45 H new ATOM 1135 N GLU A 76 71.022 4.826 4.449 1.00 0.81 N ATOM 1136 CA GLU A 76 70.365 3.568 4.908 1.00 0.76 C ATOM 1137 C GLU A 76 69.873 2.762 3.703 1.00 0.62 C ATOM 1138 O GLU A 76 69.946 1.550 3.683 1.00 0.61 O ATOM 1139 CB GLU A 76 69.184 4.026 5.763 1.00 0.93 C ATOM 1140 CG GLU A 76 69.678 4.977 6.855 1.00 1.09 C ATOM 1141 CD GLU A 76 68.566 5.964 7.216 1.00 1.59 C ATOM 1142 OE1 GLU A 76 67.639 6.094 6.432 1.00 2.25 O ATOM 1143 OE2 GLU A 76 68.658 6.571 8.269 1.00 1.93 O ATOM 0 H GLU A 76 70.462 5.672 4.554 1.00 0.81 H new ATOM 0 HA GLU A 76 71.046 2.925 5.466 1.00 0.76 H new ATOM 0 HB2 GLU A 76 68.443 4.526 5.139 1.00 0.93 H new ATOM 0 HB3 GLU A 76 68.692 3.164 6.213 1.00 0.93 H new ATOM 0 HG2 GLU A 76 69.976 4.411 7.737 1.00 1.09 H new ATOM 0 HG3 GLU A 76 70.560 5.517 6.510 1.00 1.09 H new ATOM 1150 N PHE A 77 69.373 3.426 2.698 1.00 0.59 N ATOM 1151 CA PHE A 77 68.879 2.697 1.495 1.00 0.57 C ATOM 1152 C PHE A 77 69.880 1.614 1.089 1.00 0.59 C ATOM 1153 O PHE A 77 69.515 0.486 0.822 1.00 0.71 O ATOM 1154 CB PHE A 77 68.766 3.761 0.402 1.00 0.62 C ATOM 1155 CG PHE A 77 68.290 3.116 -0.878 1.00 0.72 C ATOM 1156 CD1 PHE A 77 67.049 2.469 -0.916 1.00 1.51 C ATOM 1157 CD2 PHE A 77 69.090 3.166 -2.026 1.00 1.42 C ATOM 1158 CE1 PHE A 77 66.608 1.871 -2.103 1.00 1.76 C ATOM 1159 CE2 PHE A 77 68.649 2.568 -3.212 1.00 1.60 C ATOM 1160 CZ PHE A 77 67.408 1.921 -3.251 1.00 1.37 C ATOM 0 H PHE A 77 69.285 4.441 2.657 1.00 0.59 H new ATOM 0 HA PHE A 77 67.926 2.199 1.676 1.00 0.57 H new ATOM 0 HB2 PHE A 77 68.070 4.542 0.710 1.00 0.62 H new ATOM 0 HB3 PHE A 77 69.732 4.240 0.244 1.00 0.62 H new ATOM 0 HD1 PHE A 77 66.432 2.431 -0.030 1.00 1.51 H new ATOM 0 HD2 PHE A 77 70.047 3.666 -1.996 1.00 1.42 H new ATOM 0 HE1 PHE A 77 65.651 1.371 -2.133 1.00 1.76 H new ATOM 0 HE2 PHE A 77 69.266 2.606 -4.097 1.00 1.60 H new ATOM 0 HZ PHE A 77 67.068 1.460 -4.167 1.00 1.37 H new ATOM 1170 N LEU A 78 71.141 1.947 1.043 1.00 0.57 N ATOM 1171 CA LEU A 78 72.163 0.932 0.657 1.00 0.62 C ATOM 1172 C LEU A 78 72.308 -0.109 1.768 1.00 0.61 C ATOM 1173 O LEU A 78 72.223 -1.298 1.533 1.00 0.68 O ATOM 1174 CB LEU A 78 73.462 1.719 0.487 1.00 0.66 C ATOM 1175 CG LEU A 78 73.638 2.102 -0.983 1.00 0.73 C ATOM 1176 CD1 LEU A 78 74.686 3.210 -1.101 1.00 1.10 C ATOM 1177 CD2 LEU A 78 74.102 0.876 -1.774 1.00 1.34 C ATOM 0 H LEU A 78 71.507 2.875 1.255 1.00 0.57 H new ATOM 0 HA LEU A 78 71.893 0.396 -0.253 1.00 0.62 H new ATOM 0 HB2 LEU A 78 73.440 2.615 1.107 1.00 0.66 H new ATOM 0 HB3 LEU A 78 74.309 1.120 0.822 1.00 0.66 H new ATOM 0 HG LEU A 78 72.688 2.458 -1.383 1.00 0.73 H new ATOM 0 HD11 LEU A 78 74.811 3.482 -2.149 1.00 1.10 H new ATOM 0 HD12 LEU A 78 74.358 4.082 -0.536 1.00 1.10 H new ATOM 0 HD13 LEU A 78 75.637 2.856 -0.702 1.00 1.10 H new ATOM 0 HD21 LEU A 78 74.228 1.146 -2.822 1.00 1.34 H new ATOM 0 HD22 LEU A 78 75.052 0.523 -1.373 1.00 1.34 H new ATOM 0 HD23 LEU A 78 73.356 0.085 -1.690 1.00 1.34 H new ATOM 1189 N VAL A 79 72.525 0.328 2.979 1.00 0.64 N ATOM 1190 CA VAL A 79 72.672 -0.638 4.105 1.00 0.68 C ATOM 1191 C VAL A 79 71.543 -1.670 4.059 1.00 0.78 C ATOM 1192 O VAL A 79 71.728 -2.823 4.393 1.00 0.92 O ATOM 1193 CB VAL A 79 72.575 0.211 5.370 1.00 0.73 C ATOM 1194 CG1 VAL A 79 72.817 -0.670 6.597 1.00 1.15 C ATOM 1195 CG2 VAL A 79 73.632 1.318 5.320 1.00 0.91 C ATOM 0 H VAL A 79 72.607 1.311 3.237 1.00 0.64 H new ATOM 0 HA VAL A 79 73.611 -1.190 4.060 1.00 0.68 H new ATOM 0 HB VAL A 79 71.582 0.656 5.434 1.00 0.73 H new ATOM 0 HG11 VAL A 79 72.748 -0.063 7.500 1.00 1.15 H new ATOM 0 HG12 VAL A 79 72.066 -1.460 6.632 1.00 1.15 H new ATOM 0 HG13 VAL A 79 73.810 -1.116 6.535 1.00 1.15 H new ATOM 0 HG21 VAL A 79 73.565 1.926 6.222 1.00 0.91 H new ATOM 0 HG22 VAL A 79 74.624 0.871 5.256 1.00 0.91 H new ATOM 0 HG23 VAL A 79 73.460 1.946 4.446 1.00 0.91 H new ATOM 1205 N MET A 80 70.375 -1.264 3.643 1.00 0.82 N ATOM 1206 CA MET A 80 69.237 -2.222 3.570 1.00 0.93 C ATOM 1207 C MET A 80 69.491 -3.246 2.462 1.00 0.92 C ATOM 1208 O MET A 80 69.141 -4.404 2.580 1.00 0.99 O ATOM 1209 CB MET A 80 68.015 -1.364 3.243 1.00 1.04 C ATOM 1210 CG MET A 80 66.913 -1.637 4.266 1.00 1.05 C ATOM 1211 SD MET A 80 65.602 -0.403 4.085 1.00 1.64 S ATOM 1212 CE MET A 80 64.845 -1.094 2.593 1.00 1.27 C ATOM 0 H MET A 80 70.160 -0.311 3.351 1.00 0.82 H new ATOM 0 HA MET A 80 69.101 -2.780 4.497 1.00 0.93 H new ATOM 0 HB2 MET A 80 68.285 -0.308 3.256 1.00 1.04 H new ATOM 0 HB3 MET A 80 67.657 -1.589 2.238 1.00 1.04 H new ATOM 0 HG2 MET A 80 66.507 -2.638 4.121 1.00 1.05 H new ATOM 0 HG3 MET A 80 67.323 -1.602 5.276 1.00 1.05 H new ATOM 0 HE1 MET A 80 64.915 -0.370 1.781 1.00 1.27 H new ATOM 0 HE2 MET A 80 65.367 -2.008 2.310 1.00 1.27 H new ATOM 0 HE3 MET A 80 63.797 -1.320 2.788 1.00 1.27 H new ATOM 1222 N MET A 81 70.103 -2.827 1.388 1.00 0.86 N ATOM 1223 CA MET A 81 70.387 -3.775 0.274 1.00 0.88 C ATOM 1224 C MET A 81 71.521 -4.724 0.674 1.00 0.90 C ATOM 1225 O MET A 81 71.389 -5.930 0.603 1.00 1.04 O ATOM 1226 CB MET A 81 70.810 -2.889 -0.899 1.00 0.86 C ATOM 1227 CG MET A 81 69.693 -2.854 -1.943 1.00 0.97 C ATOM 1228 SD MET A 81 70.021 -1.531 -3.133 1.00 1.31 S ATOM 1229 CE MET A 81 68.319 -1.310 -3.707 1.00 0.93 C ATOM 0 H MET A 81 70.418 -1.869 1.234 1.00 0.86 H new ATOM 0 HA MET A 81 69.527 -4.395 0.022 1.00 0.88 H new ATOM 0 HB2 MET A 81 71.025 -1.880 -0.547 1.00 0.86 H new ATOM 0 HB3 MET A 81 71.727 -3.273 -1.346 1.00 0.86 H new ATOM 0 HG2 MET A 81 69.631 -3.813 -2.457 1.00 0.97 H new ATOM 0 HG3 MET A 81 68.731 -2.690 -1.457 1.00 0.97 H new ATOM 0 HE1 MET A 81 68.297 -0.562 -4.500 1.00 0.93 H new ATOM 0 HE2 MET A 81 67.939 -2.257 -4.091 1.00 0.93 H new ATOM 0 HE3 MET A 81 67.695 -0.978 -2.877 1.00 0.93 H new ATOM 1239 N VAL A 82 72.633 -4.188 1.098 1.00 0.81 N ATOM 1240 CA VAL A 82 73.773 -5.057 1.510 1.00 0.87 C ATOM 1241 C VAL A 82 73.300 -6.090 2.537 1.00 0.93 C ATOM 1242 O VAL A 82 73.888 -7.143 2.688 1.00 1.06 O ATOM 1243 CB VAL A 82 74.787 -4.103 2.138 1.00 0.86 C ATOM 1244 CG1 VAL A 82 74.091 -3.244 3.193 1.00 1.12 C ATOM 1245 CG2 VAL A 82 75.904 -4.910 2.801 1.00 1.38 C ATOM 0 H VAL A 82 72.802 -3.185 1.177 1.00 0.81 H new ATOM 0 HA VAL A 82 74.198 -5.611 0.673 1.00 0.87 H new ATOM 0 HB VAL A 82 75.209 -3.462 1.364 1.00 0.86 H new ATOM 0 HG11 VAL A 82 74.814 -2.563 3.642 1.00 1.12 H new ATOM 0 HG12 VAL A 82 73.292 -2.669 2.725 1.00 1.12 H new ATOM 0 HG13 VAL A 82 73.670 -3.887 3.966 1.00 1.12 H new ATOM 0 HG21 VAL A 82 76.628 -4.229 3.249 1.00 1.38 H new ATOM 0 HG22 VAL A 82 75.480 -5.550 3.575 1.00 1.38 H new ATOM 0 HG23 VAL A 82 76.401 -5.527 2.052 1.00 1.38 H new ATOM 1255 N ARG A 83 72.245 -5.794 3.245 1.00 0.92 N ATOM 1256 CA ARG A 83 71.735 -6.755 4.266 1.00 1.06 C ATOM 1257 C ARG A 83 70.684 -7.683 3.649 1.00 1.17 C ATOM 1258 O ARG A 83 70.506 -8.806 4.078 1.00 1.35 O ATOM 1259 CB ARG A 83 71.100 -5.882 5.350 1.00 1.12 C ATOM 1260 CG ARG A 83 72.183 -5.375 6.306 1.00 1.21 C ATOM 1261 CD ARG A 83 71.630 -4.207 7.126 1.00 1.42 C ATOM 1262 NE ARG A 83 72.732 -3.834 8.056 1.00 1.54 N ATOM 1263 CZ ARG A 83 72.518 -3.805 9.344 1.00 1.90 C ATOM 1264 NH1 ARG A 83 72.062 -4.864 9.954 1.00 2.73 N ATOM 1265 NH2 ARG A 83 72.762 -2.716 10.021 1.00 1.93 N ATOM 0 H ARG A 83 71.713 -4.928 3.161 1.00 0.92 H new ATOM 0 HA ARG A 83 72.528 -7.391 4.661 1.00 1.06 H new ATOM 0 HB2 ARG A 83 70.581 -5.039 4.894 1.00 1.12 H new ATOM 0 HB3 ARG A 83 70.354 -6.455 5.901 1.00 1.12 H new ATOM 0 HG2 ARG A 83 72.504 -6.179 6.968 1.00 1.21 H new ATOM 0 HG3 ARG A 83 73.060 -5.056 5.743 1.00 1.21 H new ATOM 0 HD2 ARG A 83 71.354 -3.370 6.485 1.00 1.42 H new ATOM 0 HD3 ARG A 83 70.733 -4.498 7.673 1.00 1.42 H new ATOM 0 HE ARG A 83 73.654 -3.601 7.687 1.00 1.54 H new ATOM 0 HH11 ARG A 83 71.872 -5.715 9.425 1.00 2.73 H new ATOM 0 HH12 ARG A 83 71.895 -4.841 10.960 1.00 2.73 H new ATOM 0 HH21 ARG A 83 73.120 -1.888 9.544 1.00 1.93 H new ATOM 0 HH22 ARG A 83 72.595 -2.693 11.027 1.00 1.93 H new ATOM 1279 N CYS A 84 69.981 -7.223 2.649 1.00 1.21 N ATOM 1280 CA CYS A 84 68.938 -8.080 2.017 1.00 1.46 C ATOM 1281 C CYS A 84 69.446 -8.657 0.691 1.00 1.52 C ATOM 1282 O CYS A 84 68.777 -9.442 0.049 1.00 1.97 O ATOM 1283 CB CYS A 84 67.752 -7.145 1.776 1.00 1.72 C ATOM 1284 SG CYS A 84 66.206 -8.056 2.007 1.00 2.58 S ATOM 0 H CYS A 84 70.084 -6.293 2.243 1.00 1.21 H new ATOM 0 HA CYS A 84 68.670 -8.930 2.645 1.00 1.46 H new ATOM 0 HB2 CYS A 84 67.795 -6.301 2.465 1.00 1.72 H new ATOM 0 HB3 CYS A 84 67.798 -6.736 0.767 1.00 1.72 H new ATOM 0 HG CYS A 84 65.199 -7.260 1.804 1.00 2.58 H new ATOM 1290 N MET A 85 70.623 -8.274 0.274 1.00 1.31 N ATOM 1291 CA MET A 85 71.165 -8.805 -1.011 1.00 1.51 C ATOM 1292 C MET A 85 72.030 -10.042 -0.752 1.00 1.66 C ATOM 1293 O MET A 85 72.511 -10.678 -1.668 1.00 2.46 O ATOM 1294 CB MET A 85 72.008 -7.666 -1.593 1.00 1.47 C ATOM 1295 CG MET A 85 73.334 -7.558 -0.832 1.00 1.57 C ATOM 1296 SD MET A 85 74.456 -6.459 -1.732 1.00 1.89 S ATOM 1297 CE MET A 85 73.245 -5.178 -2.136 1.00 1.57 C ATOM 0 H MET A 85 71.231 -7.619 0.765 1.00 1.31 H new ATOM 0 HA MET A 85 70.374 -9.112 -1.695 1.00 1.51 H new ATOM 0 HB2 MET A 85 72.199 -7.847 -2.651 1.00 1.47 H new ATOM 0 HB3 MET A 85 71.461 -6.725 -1.524 1.00 1.47 H new ATOM 0 HG2 MET A 85 73.159 -7.174 0.173 1.00 1.57 H new ATOM 0 HG3 MET A 85 73.784 -8.545 -0.722 1.00 1.57 H new ATOM 0 HE1 MET A 85 73.759 -4.232 -2.305 1.00 1.57 H new ATOM 0 HE2 MET A 85 72.702 -5.462 -3.037 1.00 1.57 H new ATOM 0 HE3 MET A 85 72.543 -5.067 -1.309 1.00 1.57 H new