USER MOD reduce.3.24.130724 H: found=0, std=0, add=453, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 462 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 Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot -19:sc= -1.94 USER MOD Single : A 19 GLN : amide:sc= -0.0502 X(o=-0.05,f=0) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= 0.0367 K(o=0.037,f=-6.2!) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 MET CE :methyl 154:sc= -0.179 (180deg=-1.37) USER MOD Single : A 49 ASN : amide:sc= -2.39! C(o=-2.4!,f=-2.1!) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 THR OG1 : rot 180:sc= -0.89 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 57 ASN : amide:sc= 0 X(o=0,f=-0.0017) USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 92 N VAL A 8 2.029 -7.264 5.122 1.00 40.45 N ATOM 93 CA VAL A 8 1.353 -7.223 3.830 1.00 52.41 C ATOM 94 C VAL A 8 2.027 -6.231 2.889 1.00 1.33 C ATOM 95 O VAL A 8 2.527 -5.192 3.319 1.00 43.33 O ATOM 96 CB VAL A 8 -0.130 -6.842 3.985 1.00 74.13 C ATOM 97 CG1 VAL A 8 -0.842 -6.908 2.643 1.00 5.50 C ATOM 98 CG2 VAL A 8 -0.810 -7.745 5.003 1.00 51.33 C ATOM 0 HA VAL A 8 1.420 -8.225 3.405 1.00 52.41 H new ATOM 0 HB VAL A 8 -0.186 -5.816 4.349 1.00 74.13 H new ATOM 0 HG11 VAL A 8 -1.889 -6.635 2.773 1.00 5.50 H new ATOM 0 HG12 VAL A 8 -0.370 -6.215 1.946 1.00 5.50 H new ATOM 0 HG13 VAL A 8 -0.777 -7.921 2.246 1.00 5.50 H new ATOM 0 HG21 VAL A 8 -1.858 -7.461 5.099 1.00 51.33 H new ATOM 0 HG22 VAL A 8 -0.744 -8.781 4.671 1.00 51.33 H new ATOM 0 HG23 VAL A 8 -0.316 -7.641 5.969 1.00 51.33 H new ATOM 108 N VAL A 9 2.035 -6.559 1.600 1.00 74.53 N ATOM 109 CA VAL A 9 2.645 -5.696 0.596 1.00 55.33 C ATOM 110 C VAL A 9 1.682 -5.426 -0.556 1.00 12.21 C ATOM 111 O VAL A 9 0.962 -6.321 -0.999 1.00 51.14 O ATOM 112 CB VAL A 9 3.939 -6.315 0.035 1.00 20.21 C ATOM 113 CG1 VAL A 9 5.161 -5.644 0.646 1.00 32.55 C ATOM 114 CG2 VAL A 9 3.963 -7.815 0.285 1.00 14.32 C ATOM 0 H VAL A 9 1.626 -7.416 1.227 1.00 74.53 H new ATOM 0 HA VAL A 9 2.886 -4.756 1.092 1.00 55.33 H new ATOM 0 HB VAL A 9 3.964 -6.149 -1.042 1.00 20.21 H new ATOM 0 HG11 VAL A 9 6.066 -6.094 0.238 1.00 32.55 H new ATOM 0 HG12 VAL A 9 5.148 -4.580 0.411 1.00 32.55 H new ATOM 0 HG13 VAL A 9 5.146 -5.777 1.728 1.00 32.55 H new ATOM 0 HG21 VAL A 9 4.884 -8.236 -0.118 1.00 14.32 H new ATOM 0 HG22 VAL A 9 3.915 -8.006 1.357 1.00 14.32 H new ATOM 0 HG23 VAL A 9 3.107 -8.279 -0.205 1.00 14.32 H new ATOM 124 N VAL A 10 1.676 -4.187 -1.037 1.00 41.31 N ATOM 125 CA VAL A 10 0.803 -3.800 -2.139 1.00 73.01 C ATOM 126 C VAL A 10 1.549 -2.944 -3.156 1.00 54.41 C ATOM 127 O VAL A 10 2.507 -2.248 -2.815 1.00 32.03 O ATOM 128 CB VAL A 10 -0.427 -3.023 -1.633 1.00 65.13 C ATOM 129 CG1 VAL A 10 -1.149 -3.810 -0.550 1.00 4.12 C ATOM 130 CG2 VAL A 10 -0.016 -1.650 -1.122 1.00 60.12 C ATOM 0 H VAL A 10 2.265 -3.434 -0.681 1.00 41.31 H new ATOM 0 HA VAL A 10 0.470 -4.721 -2.619 1.00 73.01 H new ATOM 0 HB VAL A 10 -1.115 -2.885 -2.467 1.00 65.13 H new ATOM 0 HG11 VAL A 10 -2.015 -3.245 -0.205 1.00 4.12 H new ATOM 0 HG12 VAL A 10 -1.478 -4.767 -0.954 1.00 4.12 H new ATOM 0 HG13 VAL A 10 -0.472 -3.983 0.287 1.00 4.12 H new ATOM 0 HG21 VAL A 10 -0.897 -1.115 -0.768 1.00 60.12 H new ATOM 0 HG22 VAL A 10 0.693 -1.764 -0.302 1.00 60.12 H new ATOM 0 HG23 VAL A 10 0.451 -1.086 -1.929 1.00 60.12 H new ATOM 140 N VAL A 11 1.105 -2.999 -4.407 1.00 34.53 N ATOM 141 CA VAL A 11 1.729 -2.226 -5.475 1.00 10.23 C ATOM 142 C VAL A 11 0.774 -1.169 -6.018 1.00 4.41 C ATOM 143 O VAL A 11 -0.438 -1.372 -6.053 1.00 31.33 O ATOM 144 CB VAL A 11 2.183 -3.135 -6.632 1.00 11.40 C ATOM 145 CG1 VAL A 11 1.005 -3.917 -7.192 1.00 31.54 C ATOM 146 CG2 VAL A 11 2.855 -2.314 -7.722 1.00 62.24 C ATOM 0 H VAL A 11 0.315 -3.571 -4.707 1.00 34.53 H new ATOM 0 HA VAL A 11 2.602 -1.735 -5.044 1.00 10.23 H new ATOM 0 HB VAL A 11 2.910 -3.849 -6.246 1.00 11.40 H new ATOM 0 HG11 VAL A 11 1.346 -4.553 -8.009 1.00 31.54 H new ATOM 0 HG12 VAL A 11 0.572 -4.536 -6.406 1.00 31.54 H new ATOM 0 HG13 VAL A 11 0.251 -3.223 -7.564 1.00 31.54 H new ATOM 0 HG21 VAL A 11 3.170 -2.972 -8.532 1.00 62.24 H new ATOM 0 HG22 VAL A 11 2.152 -1.576 -8.107 1.00 62.24 H new ATOM 0 HG23 VAL A 11 3.726 -1.805 -7.309 1.00 62.24 H new ATOM 156 N ALA A 12 1.332 -0.039 -6.442 1.00 11.44 N ATOM 157 CA ALA A 12 0.531 1.050 -6.986 1.00 63.22 C ATOM 158 C ALA A 12 0.386 0.922 -8.499 1.00 41.43 C ATOM 159 O ALA A 12 1.378 0.912 -9.229 1.00 42.13 O ATOM 160 CB ALA A 12 1.150 2.392 -6.624 1.00 45.11 C ATOM 0 H ALA A 12 2.335 0.145 -6.419 1.00 11.44 H new ATOM 0 HA ALA A 12 -0.465 0.991 -6.546 1.00 63.22 H new ATOM 0 HB1 ALA A 12 0.541 3.197 -7.037 1.00 45.11 H new ATOM 0 HB2 ALA A 12 1.195 2.491 -5.539 1.00 45.11 H new ATOM 0 HB3 ALA A 12 2.157 2.451 -7.036 1.00 45.11 H new ATOM 166 N LYS A 13 -0.854 0.825 -8.964 1.00 4.22 N ATOM 167 CA LYS A 13 -1.129 0.699 -10.390 1.00 4.34 C ATOM 168 C LYS A 13 -1.158 2.067 -11.063 1.00 33.01 C ATOM 169 O LYS A 13 -1.057 2.172 -12.286 1.00 12.24 O ATOM 170 CB LYS A 13 -2.463 -0.019 -10.612 1.00 71.32 C ATOM 171 CG LYS A 13 -3.640 0.664 -9.936 1.00 43.21 C ATOM 172 CD LYS A 13 -4.876 -0.220 -9.942 1.00 65.54 C ATOM 173 CE LYS A 13 -5.253 -0.641 -11.354 1.00 50.42 C ATOM 174 NZ LYS A 13 -6.346 -1.653 -11.358 1.00 1.13 N ATOM 0 H LYS A 13 -1.686 0.831 -8.373 1.00 4.22 H new ATOM 0 HA LYS A 13 -0.328 0.111 -10.838 1.00 4.34 H new ATOM 0 HB2 LYS A 13 -2.657 -0.084 -11.683 1.00 71.32 H new ATOM 0 HB3 LYS A 13 -2.383 -1.040 -10.239 1.00 71.32 H new ATOM 0 HG2 LYS A 13 -3.376 0.914 -8.909 1.00 43.21 H new ATOM 0 HG3 LYS A 13 -3.860 1.602 -10.446 1.00 43.21 H new ATOM 0 HD2 LYS A 13 -4.694 -1.106 -9.333 1.00 65.54 H new ATOM 0 HD3 LYS A 13 -5.709 0.315 -9.486 1.00 65.54 H new ATOM 0 HE2 LYS A 13 -5.567 0.235 -11.922 1.00 50.42 H new ATOM 0 HE3 LYS A 13 -4.377 -1.051 -11.857 1.00 50.42 H new ATOM 0 HZ1 LYS A 13 -6.574 -1.914 -12.339 1.00 1.13 H new ATOM 0 HZ2 LYS A 13 -6.038 -2.499 -10.837 1.00 1.13 H new ATOM 0 HZ3 LYS A 13 -7.191 -1.254 -10.901 1.00 1.13 H new ATOM 188 N PHE A 14 -1.295 3.115 -10.256 1.00 2.13 N ATOM 189 CA PHE A 14 -1.336 4.477 -10.774 1.00 52.11 C ATOM 190 C PHE A 14 -0.557 5.427 -9.868 1.00 23.23 C ATOM 191 O PHE A 14 0.056 5.003 -8.887 1.00 4.21 O ATOM 192 CB PHE A 14 -2.784 4.952 -10.904 1.00 21.24 C ATOM 193 CG PHE A 14 -3.632 4.063 -11.768 1.00 4.22 C ATOM 194 CD1 PHE A 14 -3.214 3.712 -13.042 1.00 2.44 C ATOM 195 CD2 PHE A 14 -4.846 3.579 -11.308 1.00 41.11 C ATOM 196 CE1 PHE A 14 -3.991 2.893 -13.840 1.00 44.40 C ATOM 197 CE2 PHE A 14 -5.626 2.760 -12.101 1.00 25.12 C ATOM 198 CZ PHE A 14 -5.199 2.417 -13.370 1.00 41.11 C ATOM 0 H PHE A 14 -1.379 3.046 -9.242 1.00 2.13 H new ATOM 0 HA PHE A 14 -0.870 4.479 -11.759 1.00 52.11 H new ATOM 0 HB2 PHE A 14 -3.229 5.011 -9.911 1.00 21.24 H new ATOM 0 HB3 PHE A 14 -2.791 5.961 -11.317 1.00 21.24 H new ATOM 0 HD1 PHE A 14 -2.271 4.082 -13.415 1.00 2.44 H new ATOM 0 HD2 PHE A 14 -5.186 3.845 -10.318 1.00 41.11 H new ATOM 0 HE1 PHE A 14 -3.653 2.626 -14.830 1.00 44.40 H new ATOM 0 HE2 PHE A 14 -6.569 2.388 -11.730 1.00 25.12 H new ATOM 0 HZ PHE A 14 -5.808 1.778 -13.992 1.00 41.11 H new ATOM 208 N ASP A 15 -0.586 6.711 -10.203 1.00 43.42 N ATOM 209 CA ASP A 15 0.117 7.722 -9.421 1.00 24.24 C ATOM 210 C ASP A 15 -0.859 8.517 -8.559 1.00 71.40 C ATOM 211 O ASP A 15 -1.956 8.858 -9.000 1.00 61.43 O ATOM 212 CB ASP A 15 0.888 8.667 -10.344 1.00 12.52 C ATOM 213 CG ASP A 15 0.004 9.284 -11.410 1.00 43.33 C ATOM 214 OD1 ASP A 15 -0.145 8.669 -12.487 1.00 51.43 O ATOM 215 OD2 ASP A 15 -0.539 10.382 -11.167 1.00 12.05 O ATOM 0 H ASP A 15 -1.089 7.078 -11.011 1.00 43.42 H new ATOM 0 HA ASP A 15 0.823 7.213 -8.765 1.00 24.24 H new ATOM 0 HB2 ASP A 15 1.343 9.460 -9.750 1.00 12.52 H new ATOM 0 HB3 ASP A 15 1.701 8.120 -10.822 1.00 12.52 H new ATOM 221 N TYR A 16 -0.452 8.808 -7.329 1.00 21.14 N ATOM 222 CA TYR A 16 -1.292 9.559 -6.403 1.00 45.24 C ATOM 223 C TYR A 16 -0.461 10.561 -5.606 1.00 21.45 C ATOM 224 O TYR A 16 0.714 10.328 -5.326 1.00 3.53 O ATOM 225 CB TYR A 16 -2.016 8.607 -5.451 1.00 30.34 C ATOM 226 CG TYR A 16 -2.454 9.260 -4.159 1.00 24.15 C ATOM 227 CD1 TYR A 16 -3.663 9.940 -4.076 1.00 62.14 C ATOM 228 CD2 TYR A 16 -1.659 9.195 -3.022 1.00 54.14 C ATOM 229 CE1 TYR A 16 -4.066 10.538 -2.898 1.00 62.02 C ATOM 230 CE2 TYR A 16 -2.054 9.790 -1.838 1.00 63.23 C ATOM 231 CZ TYR A 16 -3.259 10.461 -1.782 1.00 0.42 C ATOM 232 OH TYR A 16 -3.657 11.054 -0.606 1.00 22.43 O ATOM 0 H TYR A 16 0.455 8.535 -6.949 1.00 21.14 H new ATOM 0 HA TYR A 16 -2.031 10.109 -6.986 1.00 45.24 H new ATOM 0 HB2 TYR A 16 -2.891 8.197 -5.956 1.00 30.34 H new ATOM 0 HB3 TYR A 16 -1.359 7.768 -5.220 1.00 30.34 H new ATOM 0 HD1 TYR A 16 -4.298 10.002 -4.947 1.00 62.14 H new ATOM 0 HD2 TYR A 16 -0.716 8.671 -3.063 1.00 54.14 H new ATOM 0 HE1 TYR A 16 -5.008 11.063 -2.851 1.00 62.02 H new ATOM 0 HE2 TYR A 16 -1.424 9.730 -0.963 1.00 63.23 H new ATOM 0 HH TYR A 16 -4.349 11.722 -0.794 1.00 22.43 H new ATOM 242 N VAL A 17 -1.084 11.678 -5.242 1.00 41.31 N ATOM 243 CA VAL A 17 -0.405 12.716 -4.475 1.00 33.23 C ATOM 244 C VAL A 17 -1.023 12.867 -3.089 1.00 2.53 C ATOM 245 O VAL A 17 -2.142 13.357 -2.947 1.00 5.13 O ATOM 246 CB VAL A 17 -0.458 14.073 -5.199 1.00 51.15 C ATOM 247 CG1 VAL A 17 0.232 15.148 -4.371 1.00 32.22 C ATOM 248 CG2 VAL A 17 0.173 13.966 -6.579 1.00 24.41 C ATOM 0 H VAL A 17 -2.057 11.887 -5.466 1.00 41.31 H new ATOM 0 HA VAL A 17 0.635 12.407 -4.374 1.00 33.23 H new ATOM 0 HB VAL A 17 -1.503 14.358 -5.323 1.00 51.15 H new ATOM 0 HG11 VAL A 17 0.184 16.100 -4.899 1.00 32.22 H new ATOM 0 HG12 VAL A 17 -0.268 15.242 -3.407 1.00 32.22 H new ATOM 0 HG13 VAL A 17 1.275 14.872 -4.213 1.00 32.22 H new ATOM 0 HG21 VAL A 17 0.127 14.935 -7.076 1.00 24.41 H new ATOM 0 HG22 VAL A 17 1.214 13.658 -6.480 1.00 24.41 H new ATOM 0 HG23 VAL A 17 -0.369 13.228 -7.171 1.00 24.41 H new ATOM 258 N ALA A 18 -0.284 12.443 -2.069 1.00 40.42 N ATOM 259 CA ALA A 18 -0.756 12.533 -0.693 1.00 60.33 C ATOM 260 C ALA A 18 -1.329 13.916 -0.399 1.00 42.31 C ATOM 261 O ALA A 18 -0.615 14.809 0.053 1.00 52.35 O ATOM 262 CB ALA A 18 0.371 12.211 0.276 1.00 4.21 C ATOM 0 H ALA A 18 0.645 12.033 -2.170 1.00 40.42 H new ATOM 0 HA ALA A 18 -1.553 11.801 -0.561 1.00 60.33 H new ATOM 0 HB1 ALA A 18 0.003 12.283 1.299 1.00 4.21 H new ATOM 0 HB2 ALA A 18 0.733 11.200 0.090 1.00 4.21 H new ATOM 0 HB3 ALA A 18 1.187 12.920 0.134 1.00 4.21 H new ATOM 268 N GLN A 19 -2.622 14.084 -0.660 1.00 51.32 N ATOM 269 CA GLN A 19 -3.288 15.359 -0.425 1.00 32.04 C ATOM 270 C GLN A 19 -2.892 15.938 0.929 1.00 50.31 C ATOM 271 O GLN A 19 -2.302 17.016 1.004 1.00 24.00 O ATOM 272 CB GLN A 19 -4.807 15.184 -0.492 1.00 63.14 C ATOM 273 CG GLN A 19 -5.462 15.990 -1.602 1.00 22.33 C ATOM 274 CD GLN A 19 -5.107 15.477 -2.984 1.00 51.14 C ATOM 275 OE1 GLN A 19 -5.732 14.547 -3.493 1.00 64.22 O ATOM 276 NE2 GLN A 19 -4.098 16.083 -3.599 1.00 51.40 N ATOM 0 H GLN A 19 -3.228 13.354 -1.034 1.00 51.32 H new ATOM 0 HA GLN A 19 -2.973 16.054 -1.204 1.00 32.04 H new ATOM 0 HB2 GLN A 19 -5.037 14.128 -0.636 1.00 63.14 H new ATOM 0 HB3 GLN A 19 -5.241 15.477 0.464 1.00 63.14 H new ATOM 0 HG2 GLN A 19 -6.544 15.963 -1.475 1.00 22.33 H new ATOM 0 HG3 GLN A 19 -5.157 17.033 -1.517 1.00 22.33 H new ATOM 0 HE21 GLN A 19 -3.608 16.850 -3.140 1.00 51.40 H new ATOM 0 HE22 GLN A 19 -3.814 15.781 -4.531 1.00 51.40 H new ATOM 285 N GLN A 20 -3.220 15.217 1.996 1.00 22.33 N ATOM 286 CA GLN A 20 -2.899 15.661 3.347 1.00 53.20 C ATOM 287 C GLN A 20 -1.462 15.303 3.711 1.00 41.24 C ATOM 288 O GLN A 20 -0.932 14.289 3.258 1.00 4.34 O ATOM 289 CB GLN A 20 -3.863 15.035 4.355 1.00 33.22 C ATOM 290 CG GLN A 20 -4.388 16.020 5.389 1.00 45.33 C ATOM 291 CD GLN A 20 -4.974 15.333 6.606 1.00 40.12 C ATOM 292 OE1 GLN A 20 -5.975 14.622 6.509 1.00 34.22 O ATOM 293 NE2 GLN A 20 -4.353 15.541 7.760 1.00 52.03 N ATOM 0 H GLN A 20 -3.708 14.322 1.951 1.00 22.33 H new ATOM 0 HA GLN A 20 -3.004 16.745 3.380 1.00 53.20 H new ATOM 0 HB2 GLN A 20 -4.706 14.601 3.818 1.00 33.22 H new ATOM 0 HB3 GLN A 20 -3.358 14.217 4.868 1.00 33.22 H new ATOM 0 HG2 GLN A 20 -3.577 16.677 5.703 1.00 45.33 H new ATOM 0 HG3 GLN A 20 -5.150 16.650 4.930 1.00 45.33 H new ATOM 0 HE21 GLN A 20 -3.527 16.138 7.794 1.00 52.03 H new ATOM 0 HE22 GLN A 20 -4.702 15.104 8.613 1.00 52.03 H new ATOM 302 N GLU A 21 -0.837 16.142 4.530 1.00 72.24 N ATOM 303 CA GLU A 21 0.540 15.914 4.952 1.00 33.12 C ATOM 304 C GLU A 21 0.673 14.575 5.671 1.00 4.04 C ATOM 305 O GLU A 21 1.765 14.012 5.758 1.00 22.20 O ATOM 306 CB GLU A 21 1.010 17.045 5.868 1.00 52.55 C ATOM 307 CG GLU A 21 0.237 17.134 7.174 1.00 42.10 C ATOM 308 CD GLU A 21 0.118 18.556 7.687 1.00 44.04 C ATOM 309 OE1 GLU A 21 -0.354 19.423 6.921 1.00 14.10 O ATOM 310 OE2 GLU A 21 0.496 18.800 8.850 1.00 52.34 O ATOM 0 H GLU A 21 -1.262 16.986 4.915 1.00 72.24 H new ATOM 0 HA GLU A 21 1.167 15.893 4.061 1.00 33.12 H new ATOM 0 HB2 GLU A 21 2.068 16.905 6.091 1.00 52.55 H new ATOM 0 HB3 GLU A 21 0.919 17.992 5.337 1.00 52.55 H new ATOM 0 HG2 GLU A 21 -0.761 16.719 7.030 1.00 42.10 H new ATOM 0 HG3 GLU A 21 0.732 16.521 7.927 1.00 42.10 H new ATOM 318 N GLN A 22 -0.445 14.072 6.184 1.00 3.15 N ATOM 319 CA GLN A 22 -0.452 12.798 6.896 1.00 71.32 C ATOM 320 C GLN A 22 -0.361 11.629 5.922 1.00 50.45 C ATOM 321 O GLN A 22 0.248 10.603 6.225 1.00 20.41 O ATOM 322 CB GLN A 22 -1.719 12.673 7.744 1.00 22.50 C ATOM 323 CG GLN A 22 -1.663 11.541 8.757 1.00 12.25 C ATOM 324 CD GLN A 22 -3.001 11.288 9.424 1.00 24.34 C ATOM 325 OE1 GLN A 22 -3.746 10.393 9.025 1.00 2.04 O ATOM 326 NE2 GLN A 22 -3.313 12.076 10.446 1.00 65.04 N ATOM 0 H GLN A 22 -1.356 14.526 6.121 1.00 3.15 H new ATOM 0 HA GLN A 22 0.420 12.770 7.550 1.00 71.32 H new ATOM 0 HB2 GLN A 22 -1.888 13.612 8.270 1.00 22.50 H new ATOM 0 HB3 GLN A 22 -2.573 12.518 7.085 1.00 22.50 H new ATOM 0 HG2 GLN A 22 -1.331 10.630 8.260 1.00 12.25 H new ATOM 0 HG3 GLN A 22 -0.920 11.777 9.519 1.00 12.25 H new ATOM 0 HE21 GLN A 22 -2.665 12.806 10.744 1.00 65.04 H new ATOM 0 HE22 GLN A 22 -4.200 11.952 10.934 1.00 65.04 H new ATOM 335 N GLU A 23 -0.968 11.791 4.750 1.00 11.22 N ATOM 336 CA GLU A 23 -0.954 10.747 3.733 1.00 65.53 C ATOM 337 C GLU A 23 0.451 10.550 3.175 1.00 4.21 C ATOM 338 O GLU A 23 1.364 11.322 3.472 1.00 22.31 O ATOM 339 CB GLU A 23 -1.921 11.097 2.599 1.00 63.33 C ATOM 340 CG GLU A 23 -3.378 11.122 3.027 1.00 31.44 C ATOM 341 CD GLU A 23 -4.238 11.981 2.121 1.00 44.31 C ATOM 342 OE1 GLU A 23 -3.672 12.671 1.245 1.00 14.10 O ATOM 343 OE2 GLU A 23 -5.476 11.964 2.285 1.00 51.43 O ATOM 0 H GLU A 23 -1.475 12.635 4.482 1.00 11.22 H new ATOM 0 HA GLU A 23 -1.274 9.816 4.200 1.00 65.53 H new ATOM 0 HB2 GLU A 23 -1.654 12.073 2.193 1.00 63.33 H new ATOM 0 HB3 GLU A 23 -1.800 10.373 1.793 1.00 63.33 H new ATOM 0 HG2 GLU A 23 -3.768 10.104 3.034 1.00 31.44 H new ATOM 0 HG3 GLU A 23 -3.446 11.496 4.048 1.00 31.44 H new ATOM 351 N LEU A 24 0.619 9.510 2.365 1.00 52.10 N ATOM 352 CA LEU A 24 1.914 9.209 1.764 1.00 54.32 C ATOM 353 C LEU A 24 1.861 9.363 0.248 1.00 73.50 C ATOM 354 O LEU A 24 0.803 9.217 -0.364 1.00 21.33 O ATOM 355 CB LEU A 24 2.350 7.788 2.128 1.00 31.34 C ATOM 356 CG LEU A 24 3.673 7.664 2.884 1.00 73.44 C ATOM 357 CD1 LEU A 24 3.933 6.217 3.272 1.00 75.23 C ATOM 358 CD2 LEU A 24 4.819 8.207 2.044 1.00 42.55 C ATOM 0 H LEU A 24 -0.125 8.861 2.109 1.00 52.10 H new ATOM 0 HA LEU A 24 2.642 9.919 2.157 1.00 54.32 H new ATOM 0 HB2 LEU A 24 1.565 7.332 2.732 1.00 31.34 H new ATOM 0 HB3 LEU A 24 2.424 7.206 1.210 1.00 31.34 H new ATOM 0 HG LEU A 24 3.605 8.256 3.797 1.00 73.44 H new ATOM 0 HD11 LEU A 24 4.879 6.149 3.809 1.00 75.23 H new ATOM 0 HD12 LEU A 24 3.126 5.861 3.912 1.00 75.23 H new ATOM 0 HD13 LEU A 24 3.981 5.602 2.373 1.00 75.23 H new ATOM 0 HD21 LEU A 24 5.753 8.111 2.597 1.00 42.55 H new ATOM 0 HD22 LEU A 24 4.888 7.642 1.114 1.00 42.55 H new ATOM 0 HD23 LEU A 24 4.638 9.258 1.817 1.00 42.55 H new ATOM 370 N ASP A 25 3.009 9.659 -0.352 1.00 2.34 N ATOM 371 CA ASP A 25 3.094 9.830 -1.798 1.00 32.24 C ATOM 372 C ASP A 25 3.438 8.511 -2.482 1.00 12.12 C ATOM 373 O ASP A 25 4.331 7.787 -2.042 1.00 14.43 O ATOM 374 CB ASP A 25 4.142 10.889 -2.146 1.00 24.23 C ATOM 375 CG ASP A 25 5.538 10.309 -2.247 1.00 43.32 C ATOM 376 OD1 ASP A 25 6.001 9.699 -1.260 1.00 23.11 O ATOM 377 OD2 ASP A 25 6.170 10.465 -3.313 1.00 42.13 O ATOM 0 H ASP A 25 3.893 9.785 0.140 1.00 2.34 H new ATOM 0 HA ASP A 25 2.120 10.161 -2.158 1.00 32.24 H new ATOM 0 HB2 ASP A 25 3.878 11.360 -3.093 1.00 24.23 H new ATOM 0 HB3 ASP A 25 4.130 11.671 -1.387 1.00 24.23 H new ATOM 383 N ILE A 26 2.723 8.205 -3.559 1.00 3.12 N ATOM 384 CA ILE A 26 2.954 6.973 -4.304 1.00 22.31 C ATOM 385 C ILE A 26 3.339 7.267 -5.749 1.00 51.15 C ATOM 386 O ILE A 26 3.348 8.422 -6.179 1.00 20.21 O ATOM 387 CB ILE A 26 1.709 6.066 -4.291 1.00 30.14 C ATOM 388 CG1 ILE A 26 0.819 6.368 -5.498 1.00 23.21 C ATOM 389 CG2 ILE A 26 0.934 6.250 -2.995 1.00 2.12 C ATOM 390 CD1 ILE A 26 -0.472 5.580 -5.508 1.00 34.31 C ATOM 0 H ILE A 26 1.979 8.793 -3.935 1.00 3.12 H new ATOM 0 HA ILE A 26 3.777 6.456 -3.810 1.00 22.31 H new ATOM 0 HB ILE A 26 2.033 5.027 -4.353 1.00 30.14 H new ATOM 0 HG12 ILE A 26 0.586 7.433 -5.510 1.00 23.21 H new ATOM 0 HG13 ILE A 26 1.374 6.153 -6.411 1.00 23.21 H new ATOM 0 HG21 ILE A 26 0.057 5.603 -3.000 1.00 2.12 H new ATOM 0 HG22 ILE A 26 1.571 5.990 -2.150 1.00 2.12 H new ATOM 0 HG23 ILE A 26 0.617 7.289 -2.905 1.00 2.12 H new ATOM 0 HD11 ILE A 26 -1.053 5.845 -6.392 1.00 34.31 H new ATOM 0 HD12 ILE A 26 -0.247 4.514 -5.527 1.00 34.31 H new ATOM 0 HD13 ILE A 26 -1.048 5.813 -4.612 1.00 34.31 H new ATOM 402 N LYS A 27 3.655 6.217 -6.499 1.00 54.41 N ATOM 403 CA LYS A 27 4.039 6.361 -7.897 1.00 25.45 C ATOM 404 C LYS A 27 3.692 5.104 -8.689 1.00 30.14 C ATOM 405 O LYS A 27 3.847 3.985 -8.197 1.00 50.02 O ATOM 406 CB LYS A 27 5.537 6.650 -8.011 1.00 74.03 C ATOM 407 CG LYS A 27 6.068 6.561 -9.430 1.00 5.10 C ATOM 408 CD LYS A 27 5.556 7.704 -10.291 1.00 12.32 C ATOM 409 CE LYS A 27 6.039 9.050 -9.774 1.00 44.10 C ATOM 410 NZ LYS A 27 6.117 10.065 -10.861 1.00 74.24 N ATOM 0 H LYS A 27 3.652 5.255 -6.160 1.00 54.41 H new ATOM 0 HA LYS A 27 3.481 7.199 -8.315 1.00 25.45 H new ATOM 0 HB2 LYS A 27 5.737 7.647 -7.619 1.00 74.03 H new ATOM 0 HB3 LYS A 27 6.083 5.946 -7.383 1.00 74.03 H new ATOM 0 HG2 LYS A 27 7.158 6.577 -9.413 1.00 5.10 H new ATOM 0 HG3 LYS A 27 5.770 5.610 -9.872 1.00 5.10 H new ATOM 0 HD2 LYS A 27 5.892 7.566 -11.319 1.00 12.32 H new ATOM 0 HD3 LYS A 27 4.466 7.689 -10.307 1.00 12.32 H new ATOM 0 HE2 LYS A 27 5.364 9.403 -8.995 1.00 44.10 H new ATOM 0 HE3 LYS A 27 7.021 8.932 -9.316 1.00 44.10 H new ATOM 0 HZ1 LYS A 27 6.450 10.969 -10.469 1.00 74.24 H new ATOM 0 HZ2 LYS A 27 6.780 9.740 -11.593 1.00 74.24 H new ATOM 0 HZ3 LYS A 27 5.175 10.196 -11.282 1.00 74.24 H new ATOM 424 N LYS A 28 3.222 5.294 -9.917 1.00 42.41 N ATOM 425 CA LYS A 28 2.856 4.176 -10.778 1.00 63.12 C ATOM 426 C LYS A 28 3.960 3.124 -10.804 1.00 51.41 C ATOM 427 O LYS A 28 5.104 3.420 -11.147 1.00 0.41 O ATOM 428 CB LYS A 28 2.576 4.671 -12.199 1.00 24.03 C ATOM 429 CG LYS A 28 2.602 3.568 -13.244 1.00 42.21 C ATOM 430 CD LYS A 28 1.581 3.815 -14.342 1.00 13.22 C ATOM 431 CE LYS A 28 1.179 2.520 -15.030 1.00 31.44 C ATOM 432 NZ LYS A 28 1.463 2.556 -16.491 1.00 73.23 N ATOM 0 H LYS A 28 3.086 6.213 -10.339 1.00 42.41 H new ATOM 0 HA LYS A 28 1.953 3.719 -10.373 1.00 63.12 H new ATOM 0 HB2 LYS A 28 1.600 5.157 -12.220 1.00 24.03 H new ATOM 0 HB3 LYS A 28 3.315 5.428 -12.463 1.00 24.03 H new ATOM 0 HG2 LYS A 28 3.599 3.503 -13.681 1.00 42.21 H new ATOM 0 HG3 LYS A 28 2.400 2.609 -12.767 1.00 42.21 H new ATOM 0 HD2 LYS A 28 0.698 4.293 -13.918 1.00 13.22 H new ATOM 0 HD3 LYS A 28 1.995 4.505 -15.077 1.00 13.22 H new ATOM 0 HE2 LYS A 28 1.715 1.686 -14.576 1.00 31.44 H new ATOM 0 HE3 LYS A 28 0.116 2.339 -14.871 1.00 31.44 H new ATOM 0 HZ1 LYS A 28 1.175 1.655 -16.923 1.00 73.23 H new ATOM 0 HZ2 LYS A 28 0.932 3.336 -16.929 1.00 73.23 H new ATOM 0 HZ3 LYS A 28 2.481 2.703 -16.643 1.00 73.23 H new ATOM 446 N ASN A 29 3.609 1.895 -10.440 1.00 51.55 N ATOM 447 CA ASN A 29 4.572 0.798 -10.423 1.00 75.43 C ATOM 448 C ASN A 29 5.501 0.911 -9.219 1.00 0.40 C ATOM 449 O ASN A 29 6.700 0.652 -9.322 1.00 3.52 O ATOM 450 CB ASN A 29 5.391 0.791 -11.715 1.00 10.22 C ATOM 451 CG ASN A 29 5.314 -0.539 -12.439 1.00 62.22 C ATOM 452 OD1 ASN A 29 5.971 -1.507 -12.055 1.00 51.32 O ATOM 453 ND2 ASN A 29 4.510 -0.593 -13.494 1.00 64.24 N ATOM 0 H ASN A 29 2.666 1.633 -10.153 1.00 51.55 H new ATOM 0 HA ASN A 29 4.019 -0.138 -10.347 1.00 75.43 H new ATOM 0 HB2 ASN A 29 5.033 1.582 -12.374 1.00 10.22 H new ATOM 0 HB3 ASN A 29 6.432 1.016 -11.484 1.00 10.22 H new ATOM 0 HD21 ASN A 29 4.418 -1.461 -14.021 1.00 64.24 H new ATOM 0 HD22 ASN A 29 3.984 0.234 -13.777 1.00 64.24 H new ATOM 460 N GLU A 30 4.940 1.298 -8.078 1.00 31.24 N ATOM 461 CA GLU A 30 5.719 1.444 -6.855 1.00 14.42 C ATOM 462 C GLU A 30 5.227 0.482 -5.777 1.00 22.21 C ATOM 463 O GLU A 30 4.077 0.557 -5.341 1.00 40.34 O ATOM 464 CB GLU A 30 5.641 2.885 -6.342 1.00 25.24 C ATOM 465 CG GLU A 30 6.663 3.203 -5.264 1.00 70.31 C ATOM 466 CD GLU A 30 7.857 3.967 -5.801 1.00 53.33 C ATOM 467 OE1 GLU A 30 7.830 5.215 -5.760 1.00 11.31 O ATOM 468 OE2 GLU A 30 8.819 3.318 -6.262 1.00 44.33 O ATOM 0 H GLU A 30 3.949 1.516 -7.975 1.00 31.24 H new ATOM 0 HA GLU A 30 6.757 1.203 -7.086 1.00 14.42 H new ATOM 0 HB2 GLU A 30 5.784 3.568 -7.179 1.00 25.24 H new ATOM 0 HB3 GLU A 30 4.641 3.068 -5.948 1.00 25.24 H new ATOM 0 HG2 GLU A 30 6.186 3.788 -4.477 1.00 70.31 H new ATOM 0 HG3 GLU A 30 7.006 2.274 -4.808 1.00 70.31 H new ATOM 476 N ARG A 31 6.104 -0.421 -5.353 1.00 15.15 N ATOM 477 CA ARG A 31 5.759 -1.399 -4.327 1.00 65.03 C ATOM 478 C ARG A 31 5.901 -0.798 -2.933 1.00 13.31 C ATOM 479 O ARG A 31 6.921 -0.189 -2.609 1.00 13.31 O ATOM 480 CB ARG A 31 6.649 -2.638 -4.455 1.00 73.33 C ATOM 481 CG ARG A 31 6.565 -3.311 -5.815 1.00 32.43 C ATOM 482 CD ARG A 31 5.391 -4.275 -5.887 1.00 24.51 C ATOM 483 NE ARG A 31 5.773 -5.632 -5.505 1.00 30.24 N ATOM 484 CZ ARG A 31 6.520 -6.426 -6.264 1.00 13.21 C ATOM 485 NH1 ARG A 31 6.964 -6.001 -7.437 1.00 43.05 N ATOM 486 NH2 ARG A 31 6.825 -7.649 -5.847 1.00 51.34 N ATOM 0 H ARG A 31 7.059 -0.496 -5.704 1.00 15.15 H new ATOM 0 HA ARG A 31 4.719 -1.690 -4.472 1.00 65.03 H new ATOM 0 HB2 ARG A 31 7.684 -2.353 -4.263 1.00 73.33 H new ATOM 0 HB3 ARG A 31 6.369 -3.357 -3.685 1.00 73.33 H new ATOM 0 HG2 ARG A 31 6.463 -2.553 -6.592 1.00 32.43 H new ATOM 0 HG3 ARG A 31 7.492 -3.849 -6.014 1.00 32.43 H new ATOM 0 HD2 ARG A 31 4.594 -3.925 -5.232 1.00 24.51 H new ATOM 0 HD3 ARG A 31 4.990 -4.283 -6.901 1.00 24.51 H new ATOM 0 HE ARG A 31 5.449 -5.989 -4.606 1.00 30.24 H new ATOM 0 HH11 ARG A 31 6.733 -5.062 -7.760 1.00 43.05 H new ATOM 0 HH12 ARG A 31 7.537 -6.613 -8.017 1.00 43.05 H new ATOM 0 HH21 ARG A 31 6.486 -7.979 -4.944 1.00 51.34 H new ATOM 0 HH22 ARG A 31 7.399 -8.258 -6.430 1.00 51.34 H new ATOM 500 N LEU A 32 4.872 -0.973 -2.112 1.00 14.14 N ATOM 501 CA LEU A 32 4.881 -0.448 -0.751 1.00 71.11 C ATOM 502 C LEU A 32 4.562 -1.546 0.259 1.00 22.42 C ATOM 503 O LEU A 32 4.079 -2.618 -0.107 1.00 11.11 O ATOM 504 CB LEU A 32 3.870 0.693 -0.616 1.00 22.21 C ATOM 505 CG LEU A 32 4.248 2.008 -1.300 1.00 31.25 C ATOM 506 CD1 LEU A 32 5.470 2.622 -0.636 1.00 41.14 C ATOM 507 CD2 LEU A 32 4.500 1.784 -2.783 1.00 63.14 C ATOM 0 H LEU A 32 4.020 -1.474 -2.365 1.00 14.14 H new ATOM 0 HA LEU A 32 5.881 -0.067 -0.542 1.00 71.11 H new ATOM 0 HB2 LEU A 32 2.916 0.357 -1.022 1.00 22.21 H new ATOM 0 HB3 LEU A 32 3.714 0.890 0.445 1.00 22.21 H new ATOM 0 HG LEU A 32 3.415 2.703 -1.195 1.00 31.25 H new ATOM 0 HD11 LEU A 32 5.724 3.557 -1.136 1.00 41.14 H new ATOM 0 HD12 LEU A 32 5.253 2.819 0.414 1.00 41.14 H new ATOM 0 HD13 LEU A 32 6.310 1.931 -0.710 1.00 41.14 H new ATOM 0 HD21 LEU A 32 4.768 2.730 -3.254 1.00 63.14 H new ATOM 0 HD22 LEU A 32 5.316 1.072 -2.910 1.00 63.14 H new ATOM 0 HD23 LEU A 32 3.598 1.389 -3.250 1.00 63.14 H new ATOM 519 N TRP A 33 4.834 -1.271 1.530 1.00 24.20 N ATOM 520 CA TRP A 33 4.574 -2.235 2.592 1.00 11.43 C ATOM 521 C TRP A 33 3.310 -1.869 3.364 1.00 43.25 C ATOM 522 O TRP A 33 3.276 -0.865 4.077 1.00 43.01 O ATOM 523 CB TRP A 33 5.767 -2.307 3.548 1.00 61.13 C ATOM 524 CG TRP A 33 7.049 -2.682 2.869 1.00 62.15 C ATOM 525 CD1 TRP A 33 7.561 -3.939 2.721 1.00 74.22 C ATOM 526 CD2 TRP A 33 7.983 -1.790 2.248 1.00 32.25 C ATOM 527 NE1 TRP A 33 8.757 -3.883 2.046 1.00 24.20 N ATOM 528 CE2 TRP A 33 9.037 -2.577 1.744 1.00 71.44 C ATOM 529 CE3 TRP A 33 8.029 -0.405 2.068 1.00 13.53 C ATOM 530 CZ2 TRP A 33 10.124 -2.023 1.073 1.00 34.21 C ATOM 531 CZ3 TRP A 33 9.109 0.143 1.402 1.00 52.31 C ATOM 532 CH2 TRP A 33 10.144 -0.664 0.911 1.00 15.34 C ATOM 0 H TRP A 33 5.234 -0.389 1.849 1.00 24.20 H new ATOM 0 HA TRP A 33 4.426 -3.212 2.132 1.00 11.43 H new ATOM 0 HB2 TRP A 33 5.892 -1.340 4.036 1.00 61.13 H new ATOM 0 HB3 TRP A 33 5.553 -3.034 4.331 1.00 61.13 H new ATOM 0 HD1 TRP A 33 7.095 -4.844 3.081 1.00 74.22 H new ATOM 0 HE1 TRP A 33 9.341 -4.685 1.808 1.00 24.20 H new ATOM 0 HE3 TRP A 33 7.236 0.225 2.442 1.00 13.53 H new ATOM 0 HZ2 TRP A 33 10.923 -2.643 0.694 1.00 34.21 H new ATOM 0 HZ3 TRP A 33 9.156 1.212 1.257 1.00 52.31 H new ATOM 0 HH2 TRP A 33 10.974 -0.205 0.395 1.00 15.34 H new ATOM 543 N LEU A 34 2.275 -2.686 3.216 1.00 35.44 N ATOM 544 CA LEU A 34 1.008 -2.447 3.900 1.00 3.20 C ATOM 545 C LEU A 34 1.109 -2.814 5.377 1.00 71.31 C ATOM 546 O LEU A 34 1.578 -3.896 5.729 1.00 4.25 O ATOM 547 CB LEU A 34 -0.111 -3.253 3.238 1.00 24.31 C ATOM 548 CG LEU A 34 -1.447 -3.281 3.980 1.00 75.41 C ATOM 549 CD1 LEU A 34 -2.150 -1.936 3.866 1.00 32.25 C ATOM 550 CD2 LEU A 34 -2.333 -4.396 3.443 1.00 71.22 C ATOM 0 H LEU A 34 2.287 -3.520 2.629 1.00 35.44 H new ATOM 0 HA LEU A 34 0.777 -1.385 3.824 1.00 3.20 H new ATOM 0 HB2 LEU A 34 -0.281 -2.849 2.240 1.00 24.31 H new ATOM 0 HB3 LEU A 34 0.233 -4.279 3.112 1.00 24.31 H new ATOM 0 HG LEU A 34 -1.251 -3.477 5.034 1.00 75.41 H new ATOM 0 HD11 LEU A 34 -3.099 -1.975 4.400 1.00 32.25 H new ATOM 0 HD12 LEU A 34 -1.521 -1.159 4.300 1.00 32.25 H new ATOM 0 HD13 LEU A 34 -2.334 -1.709 2.816 1.00 32.25 H new ATOM 0 HD21 LEU A 34 -3.280 -4.401 3.983 1.00 71.22 H new ATOM 0 HD22 LEU A 34 -2.521 -4.232 2.382 1.00 71.22 H new ATOM 0 HD23 LEU A 34 -1.833 -5.355 3.579 1.00 71.22 H new ATOM 562 N LEU A 35 0.665 -1.905 6.238 1.00 74.42 N ATOM 563 CA LEU A 35 0.702 -2.133 7.678 1.00 54.12 C ATOM 564 C LEU A 35 -0.704 -2.327 8.236 1.00 33.24 C ATOM 565 O LEU A 35 -1.009 -3.360 8.831 1.00 34.54 O ATOM 566 CB LEU A 35 1.385 -0.959 8.382 1.00 13.22 C ATOM 567 CG LEU A 35 2.814 -0.648 7.937 1.00 10.05 C ATOM 568 CD1 LEU A 35 3.235 0.732 8.419 1.00 44.04 C ATOM 569 CD2 LEU A 35 3.776 -1.710 8.450 1.00 31.22 C ATOM 0 H LEU A 35 0.275 -1.003 5.964 1.00 74.42 H new ATOM 0 HA LEU A 35 1.274 -3.042 7.862 1.00 54.12 H new ATOM 0 HB2 LEU A 35 0.777 -0.067 8.231 1.00 13.22 H new ATOM 0 HB3 LEU A 35 1.395 -1.160 9.453 1.00 13.22 H new ATOM 0 HG LEU A 35 2.844 -0.655 6.847 1.00 10.05 H new ATOM 0 HD11 LEU A 35 4.255 0.936 8.093 1.00 44.04 H new ATOM 0 HD12 LEU A 35 2.564 1.483 8.003 1.00 44.04 H new ATOM 0 HD13 LEU A 35 3.188 0.767 9.507 1.00 44.04 H new ATOM 0 HD21 LEU A 35 4.788 -1.472 8.123 1.00 31.22 H new ATOM 0 HD22 LEU A 35 3.743 -1.736 9.539 1.00 31.22 H new ATOM 0 HD23 LEU A 35 3.487 -2.684 8.055 1.00 31.22 H new ATOM 581 N ASP A 36 -1.557 -1.328 8.037 1.00 15.24 N ATOM 582 CA ASP A 36 -2.932 -1.390 8.517 1.00 73.41 C ATOM 583 C ASP A 36 -3.918 -1.144 7.378 1.00 53.24 C ATOM 584 O ASP A 36 -4.013 -0.032 6.857 1.00 14.40 O ATOM 585 CB ASP A 36 -3.153 -0.364 9.630 1.00 31.25 C ATOM 586 CG ASP A 36 -3.445 -1.016 10.968 1.00 4.30 C ATOM 587 OD1 ASP A 36 -2.534 -1.051 11.822 1.00 24.24 O ATOM 588 OD2 ASP A 36 -4.584 -1.489 11.162 1.00 62.33 O ATOM 0 H ASP A 36 -1.320 -0.466 7.546 1.00 15.24 H new ATOM 0 HA ASP A 36 -3.107 -2.390 8.915 1.00 73.41 H new ATOM 0 HB2 ASP A 36 -2.268 0.265 9.721 1.00 31.25 H new ATOM 0 HB3 ASP A 36 -3.982 0.289 9.359 1.00 31.25 H new ATOM 594 N ASP A 37 -4.646 -2.186 6.997 1.00 62.20 N ATOM 595 CA ASP A 37 -5.623 -2.082 5.920 1.00 3.14 C ATOM 596 C ASP A 37 -7.029 -2.379 6.431 1.00 31.23 C ATOM 597 O ASP A 37 -7.871 -2.902 5.700 1.00 42.51 O ATOM 598 CB ASP A 37 -5.268 -3.044 4.785 1.00 52.42 C ATOM 599 CG ASP A 37 -4.668 -4.341 5.292 1.00 45.22 C ATOM 600 OD1 ASP A 37 -5.330 -5.392 5.161 1.00 65.11 O ATOM 601 OD2 ASP A 37 -3.536 -4.305 5.819 1.00 2.21 O ATOM 0 H ASP A 37 -4.579 -3.113 7.418 1.00 62.20 H new ATOM 0 HA ASP A 37 -5.601 -1.060 5.541 1.00 3.14 H new ATOM 0 HB2 ASP A 37 -6.164 -3.264 4.205 1.00 52.42 H new ATOM 0 HB3 ASP A 37 -4.562 -2.560 4.110 1.00 52.42 H new ATOM 607 N SER A 38 -7.278 -2.044 7.693 1.00 71.13 N ATOM 608 CA SER A 38 -8.580 -2.278 8.305 1.00 23.12 C ATOM 609 C SER A 38 -9.463 -1.038 8.198 1.00 54.41 C ATOM 610 O SER A 38 -10.641 -1.127 7.854 1.00 22.42 O ATOM 611 CB SER A 38 -8.415 -2.674 9.774 1.00 44.40 C ATOM 612 OG SER A 38 -9.251 -3.769 10.104 1.00 1.11 O ATOM 0 H SER A 38 -6.594 -1.609 8.312 1.00 71.13 H new ATOM 0 HA SER A 38 -9.063 -3.094 7.768 1.00 23.12 H new ATOM 0 HB2 SER A 38 -7.375 -2.935 9.969 1.00 44.40 H new ATOM 0 HB3 SER A 38 -8.655 -1.824 10.412 1.00 44.40 H new ATOM 0 HG SER A 38 -9.126 -4.004 11.047 1.00 1.11 H new ATOM 618 N LYS A 39 -8.882 0.120 8.496 1.00 70.42 N ATOM 619 CA LYS A 39 -9.613 1.381 8.432 1.00 4.43 C ATOM 620 C LYS A 39 -9.831 1.810 6.985 1.00 72.13 C ATOM 621 O LYS A 39 -9.078 1.425 6.092 1.00 5.55 O ATOM 622 CB LYS A 39 -8.854 2.472 9.191 1.00 30.33 C ATOM 623 CG LYS A 39 -9.009 2.384 10.699 1.00 31.42 C ATOM 624 CD LYS A 39 -8.304 1.161 11.262 1.00 72.33 C ATOM 625 CE LYS A 39 -8.553 1.013 12.755 1.00 4.12 C ATOM 626 NZ LYS A 39 -9.074 -0.340 13.099 1.00 74.31 N ATOM 0 H LYS A 39 -7.908 0.211 8.784 1.00 70.42 H new ATOM 0 HA LYS A 39 -10.587 1.233 8.899 1.00 4.43 H new ATOM 0 HB2 LYS A 39 -7.795 2.409 8.939 1.00 30.33 H new ATOM 0 HB3 LYS A 39 -9.204 3.448 8.855 1.00 30.33 H new ATOM 0 HG2 LYS A 39 -8.603 3.284 11.161 1.00 31.42 H new ATOM 0 HG3 LYS A 39 -10.068 2.345 10.955 1.00 31.42 H new ATOM 0 HD2 LYS A 39 -8.653 0.268 10.744 1.00 72.33 H new ATOM 0 HD3 LYS A 39 -7.233 1.240 11.077 1.00 72.33 H new ATOM 0 HE2 LYS A 39 -7.625 1.194 13.298 1.00 4.12 H new ATOM 0 HE3 LYS A 39 -9.266 1.770 13.081 1.00 4.12 H new ATOM 0 HZ1 LYS A 39 -9.231 -0.401 14.125 1.00 74.31 H new ATOM 0 HZ2 LYS A 39 -9.972 -0.503 12.601 1.00 74.31 H new ATOM 0 HZ3 LYS A 39 -8.383 -1.062 12.811 1.00 74.31 H new ATOM 640 N SER A 40 -10.867 2.614 6.761 1.00 14.52 N ATOM 641 CA SER A 40 -11.185 3.095 5.422 1.00 23.41 C ATOM 642 C SER A 40 -9.914 3.320 4.610 1.00 64.31 C ATOM 643 O SER A 40 -9.715 2.702 3.564 1.00 4.01 O ATOM 644 CB SER A 40 -11.991 4.393 5.502 1.00 41.21 C ATOM 645 OG SER A 40 -12.971 4.449 4.481 1.00 20.24 O ATOM 0 H SER A 40 -11.499 2.945 7.490 1.00 14.52 H new ATOM 0 HA SER A 40 -11.784 2.334 4.922 1.00 23.41 H new ATOM 0 HB2 SER A 40 -12.473 4.466 6.477 1.00 41.21 H new ATOM 0 HB3 SER A 40 -11.320 5.247 5.413 1.00 41.21 H new ATOM 0 HG SER A 40 -13.473 5.287 4.555 1.00 20.24 H new ATOM 651 N TRP A 41 -9.058 4.211 5.097 1.00 11.52 N ATOM 652 CA TRP A 41 -7.805 4.519 4.415 1.00 35.25 C ATOM 653 C TRP A 41 -6.763 3.437 4.678 1.00 72.52 C ATOM 654 O TRP A 41 -6.431 3.148 5.828 1.00 14.20 O ATOM 655 CB TRP A 41 -7.274 5.878 4.873 1.00 70.31 C ATOM 656 CG TRP A 41 -8.048 7.035 4.316 1.00 53.24 C ATOM 657 CD1 TRP A 41 -9.304 7.432 4.679 1.00 45.54 C ATOM 658 CD2 TRP A 41 -7.616 7.944 3.298 1.00 41.25 C ATOM 659 NE1 TRP A 41 -9.678 8.532 3.946 1.00 74.12 N ATOM 660 CE2 TRP A 41 -8.660 8.867 3.093 1.00 2.11 C ATOM 661 CE3 TRP A 41 -6.448 8.070 2.541 1.00 65.42 C ATOM 662 CZ2 TRP A 41 -8.570 9.898 2.161 1.00 31.42 C ATOM 663 CZ3 TRP A 41 -6.360 9.093 1.616 1.00 15.21 C ATOM 664 CH2 TRP A 41 -7.416 9.997 1.434 1.00 42.41 C ATOM 0 H TRP A 41 -9.208 4.733 5.961 1.00 11.52 H new ATOM 0 HA TRP A 41 -8.001 4.555 3.343 1.00 35.25 H new ATOM 0 HB2 TRP A 41 -7.300 5.923 5.962 1.00 70.31 H new ATOM 0 HB3 TRP A 41 -6.230 5.971 4.575 1.00 70.31 H new ATOM 0 HD1 TRP A 41 -9.913 6.952 5.431 1.00 45.54 H new ATOM 0 HE1 TRP A 41 -10.570 9.021 4.024 1.00 74.12 H new ATOM 0 HE3 TRP A 41 -5.628 7.380 2.677 1.00 65.42 H new ATOM 0 HZ2 TRP A 41 -9.383 10.595 2.018 1.00 31.42 H new ATOM 0 HZ3 TRP A 41 -5.463 9.198 1.024 1.00 15.21 H new ATOM 0 HH2 TRP A 41 -7.316 10.788 0.705 1.00 42.41 H new ATOM 675 N TRP A 42 -6.250 2.844 3.607 1.00 2.03 N ATOM 676 CA TRP A 42 -5.245 1.793 3.723 1.00 42.15 C ATOM 677 C TRP A 42 -3.885 2.380 4.086 1.00 52.44 C ATOM 678 O TRP A 42 -3.258 3.066 3.278 1.00 61.43 O ATOM 679 CB TRP A 42 -5.143 1.010 2.413 1.00 61.03 C ATOM 680 CG TRP A 42 -6.104 -0.138 2.331 1.00 53.41 C ATOM 681 CD1 TRP A 42 -7.243 -0.307 3.065 1.00 72.14 C ATOM 682 CD2 TRP A 42 -6.006 -1.276 1.470 1.00 5.32 C ATOM 683 NE1 TRP A 42 -7.860 -1.481 2.710 1.00 31.13 N ATOM 684 CE2 TRP A 42 -7.122 -2.095 1.733 1.00 75.02 C ATOM 685 CE3 TRP A 42 -5.086 -1.684 0.499 1.00 32.33 C ATOM 686 CZ2 TRP A 42 -7.340 -3.296 1.062 1.00 71.33 C ATOM 687 CZ3 TRP A 42 -5.304 -2.876 -0.166 1.00 74.52 C ATOM 688 CH2 TRP A 42 -6.423 -3.670 0.118 1.00 62.54 C ATOM 0 H TRP A 42 -6.513 3.072 2.648 1.00 2.03 H new ATOM 0 HA TRP A 42 -5.553 1.116 4.520 1.00 42.15 H new ATOM 0 HB2 TRP A 42 -5.325 1.687 1.578 1.00 61.03 H new ATOM 0 HB3 TRP A 42 -4.127 0.632 2.302 1.00 61.03 H new ATOM 0 HD1 TRP A 42 -7.605 0.381 3.814 1.00 72.14 H new ATOM 0 HE1 TRP A 42 -8.728 -1.838 3.109 1.00 31.13 H new ATOM 0 HE3 TRP A 42 -4.221 -1.079 0.273 1.00 32.33 H new ATOM 0 HZ2 TRP A 42 -8.202 -3.910 1.279 1.00 71.33 H new ATOM 0 HZ3 TRP A 42 -4.600 -3.201 -0.917 1.00 74.52 H new ATOM 0 HH2 TRP A 42 -6.565 -4.596 -0.419 1.00 62.54 H new ATOM 699 N ARG A 43 -3.434 2.106 5.305 1.00 1.55 N ATOM 700 CA ARG A 43 -2.147 2.608 5.774 1.00 20.25 C ATOM 701 C ARG A 43 -1.001 1.768 5.220 1.00 43.42 C ATOM 702 O ARG A 43 -1.017 0.540 5.307 1.00 64.44 O ATOM 703 CB ARG A 43 -2.102 2.604 7.304 1.00 51.14 C ATOM 704 CG ARG A 43 -0.740 2.966 7.873 1.00 21.04 C ATOM 705 CD ARG A 43 -0.666 2.678 9.364 1.00 53.41 C ATOM 706 NE ARG A 43 0.545 3.228 9.969 1.00 70.32 N ATOM 707 CZ ARG A 43 0.655 4.487 10.378 1.00 61.30 C ATOM 708 NH1 ARG A 43 -0.368 5.322 10.248 1.00 11.24 N ATOM 709 NH2 ARG A 43 1.789 4.913 10.918 1.00 72.03 N ATOM 0 H ARG A 43 -3.940 1.540 5.986 1.00 1.55 H new ATOM 0 HA ARG A 43 -2.032 3.631 5.415 1.00 20.25 H new ATOM 0 HB2 ARG A 43 -2.843 3.307 7.683 1.00 51.14 H new ATOM 0 HB3 ARG A 43 -2.386 1.616 7.665 1.00 51.14 H new ATOM 0 HG2 ARG A 43 0.034 2.402 7.353 1.00 21.04 H new ATOM 0 HG3 ARG A 43 -0.539 4.022 7.695 1.00 21.04 H new ATOM 0 HD2 ARG A 43 -1.541 3.099 9.858 1.00 53.41 H new ATOM 0 HD3 ARG A 43 -0.695 1.601 9.527 1.00 53.41 H new ATOM 0 HE ARG A 43 1.350 2.612 10.083 1.00 70.32 H new ATOM 0 HH11 ARG A 43 -1.242 4.998 9.833 1.00 11.24 H new ATOM 0 HH12 ARG A 43 -0.281 6.288 10.563 1.00 11.24 H new ATOM 0 HH21 ARG A 43 2.577 4.274 11.019 1.00 72.03 H new ATOM 0 HH22 ARG A 43 1.873 5.880 11.232 1.00 72.03 H new ATOM 723 N VAL A 44 -0.005 2.439 4.648 1.00 61.41 N ATOM 724 CA VAL A 44 1.150 1.756 4.079 1.00 3.24 C ATOM 725 C VAL A 44 2.447 2.462 4.456 1.00 23.13 C ATOM 726 O VAL A 44 2.430 3.518 5.088 1.00 0.15 O ATOM 727 CB VAL A 44 1.052 1.671 2.544 1.00 23.00 C ATOM 728 CG1 VAL A 44 -0.260 1.024 2.127 1.00 42.21 C ATOM 729 CG2 VAL A 44 1.195 3.053 1.925 1.00 44.44 C ATOM 0 H VAL A 44 0.024 3.455 4.567 1.00 61.41 H new ATOM 0 HA VAL A 44 1.156 0.747 4.492 1.00 3.24 H new ATOM 0 HB VAL A 44 1.868 1.048 2.179 1.00 23.00 H new ATOM 0 HG11 VAL A 44 -0.311 0.973 1.039 1.00 42.21 H new ATOM 0 HG12 VAL A 44 -0.317 0.017 2.541 1.00 42.21 H new ATOM 0 HG13 VAL A 44 -1.094 1.618 2.502 1.00 42.21 H new ATOM 0 HG21 VAL A 44 1.123 2.975 0.840 1.00 44.44 H new ATOM 0 HG22 VAL A 44 0.401 3.701 2.295 1.00 44.44 H new ATOM 0 HG23 VAL A 44 2.163 3.474 2.195 1.00 44.44 H new ATOM 739 N ARG A 45 3.571 1.872 4.064 1.00 13.25 N ATOM 740 CA ARG A 45 4.879 2.443 4.362 1.00 31.20 C ATOM 741 C ARG A 45 5.689 2.643 3.084 1.00 10.33 C ATOM 742 O ARG A 45 5.413 2.020 2.060 1.00 54.14 O ATOM 743 CB ARG A 45 5.646 1.541 5.330 1.00 31.13 C ATOM 744 CG ARG A 45 6.456 2.305 6.364 1.00 55.05 C ATOM 745 CD ARG A 45 7.440 1.397 7.085 1.00 32.22 C ATOM 746 NE ARG A 45 8.705 1.279 6.365 1.00 50.14 N ATOM 747 CZ ARG A 45 9.793 0.718 6.879 1.00 55.42 C ATOM 748 NH1 ARG A 45 9.770 0.225 8.110 1.00 13.31 N ATOM 749 NH2 ARG A 45 10.908 0.649 6.162 1.00 23.22 N ATOM 0 H ARG A 45 3.602 0.998 3.539 1.00 13.25 H new ATOM 0 HA ARG A 45 4.724 3.415 4.829 1.00 31.20 H new ATOM 0 HB2 ARG A 45 4.939 0.890 5.844 1.00 31.13 H new ATOM 0 HB3 ARG A 45 6.316 0.897 4.760 1.00 31.13 H new ATOM 0 HG2 ARG A 45 6.998 3.116 5.877 1.00 55.05 H new ATOM 0 HG3 ARG A 45 5.783 2.762 7.089 1.00 55.05 H new ATOM 0 HD2 ARG A 45 7.627 1.787 8.085 1.00 32.22 H new ATOM 0 HD3 ARG A 45 6.998 0.408 7.206 1.00 32.22 H new ATOM 0 HE ARG A 45 8.755 1.648 5.415 1.00 50.14 H new ATOM 0 HH11 ARG A 45 8.915 0.276 8.664 1.00 13.31 H new ATOM 0 HH12 ARG A 45 10.607 -0.206 8.503 1.00 13.31 H new ATOM 0 HH21 ARG A 45 10.930 1.027 5.215 1.00 23.22 H new ATOM 0 HH22 ARG A 45 11.743 0.218 6.558 1.00 23.22 H new ATOM 763 N ASN A 46 6.690 3.513 3.155 1.00 42.35 N ATOM 764 CA ASN A 46 7.541 3.795 2.004 1.00 62.41 C ATOM 765 C ASN A 46 8.987 3.403 2.286 1.00 73.30 C ATOM 766 O ASN A 46 9.357 3.140 3.431 1.00 1.11 O ATOM 767 CB ASN A 46 7.463 5.279 1.638 1.00 41.52 C ATOM 768 CG ASN A 46 7.698 5.523 0.159 1.00 72.41 C ATOM 769 OD1 ASN A 46 8.784 5.263 -0.360 1.00 71.31 O ATOM 770 ND2 ASN A 46 6.677 6.025 -0.526 1.00 51.54 N ATOM 0 H ASN A 46 6.932 4.035 3.997 1.00 42.35 H new ATOM 0 HA ASN A 46 7.182 3.201 1.164 1.00 62.41 H new ATOM 0 HB2 ASN A 46 6.484 5.668 1.917 1.00 41.52 H new ATOM 0 HB3 ASN A 46 8.202 5.833 2.217 1.00 41.52 H new ATOM 0 HD21 ASN A 46 6.775 6.211 -1.524 1.00 51.54 H new ATOM 0 HD22 ASN A 46 5.795 6.225 -0.054 1.00 51.54 H new ATOM 777 N SER A 47 9.801 3.369 1.236 1.00 52.30 N ATOM 778 CA SER A 47 11.208 3.006 1.371 1.00 73.22 C ATOM 779 C SER A 47 11.941 3.998 2.271 1.00 24.41 C ATOM 780 O SER A 47 12.949 3.662 2.890 1.00 2.23 O ATOM 781 CB SER A 47 11.877 2.956 -0.003 1.00 63.25 C ATOM 782 OG SER A 47 13.239 2.578 0.106 1.00 33.32 O ATOM 0 H SER A 47 9.511 3.588 0.283 1.00 52.30 H new ATOM 0 HA SER A 47 11.261 2.018 1.829 1.00 73.22 H new ATOM 0 HB2 SER A 47 11.350 2.248 -0.642 1.00 63.25 H new ATOM 0 HB3 SER A 47 11.805 3.932 -0.482 1.00 63.25 H new ATOM 0 HG SER A 47 13.644 2.552 -0.786 1.00 33.32 H new ATOM 788 N MET A 48 11.424 5.220 2.336 1.00 54.44 N ATOM 789 CA MET A 48 12.028 6.261 3.160 1.00 53.22 C ATOM 790 C MET A 48 11.650 6.081 4.627 1.00 3.54 C ATOM 791 O MET A 48 11.891 6.960 5.453 1.00 72.15 O ATOM 792 CB MET A 48 11.590 7.644 2.675 1.00 73.30 C ATOM 793 CG MET A 48 12.325 8.113 1.430 1.00 1.23 C ATOM 794 SD MET A 48 13.772 9.117 1.816 1.00 41.24 S ATOM 795 CE MET A 48 15.025 7.850 1.996 1.00 53.43 C ATOM 0 H MET A 48 10.589 5.514 1.829 1.00 54.44 H new ATOM 0 HA MET A 48 13.111 6.178 3.069 1.00 53.22 H new ATOM 0 HB2 MET A 48 10.520 7.626 2.470 1.00 73.30 H new ATOM 0 HB3 MET A 48 11.749 8.367 3.475 1.00 73.30 H new ATOM 0 HG2 MET A 48 12.634 7.246 0.847 1.00 1.23 H new ATOM 0 HG3 MET A 48 11.643 8.690 0.806 1.00 1.23 H new ATOM 0 HE1 MET A 48 16.005 8.274 1.777 1.00 53.43 H new ATOM 0 HE2 MET A 48 15.014 7.470 3.018 1.00 53.43 H new ATOM 0 HE3 MET A 48 14.819 7.034 1.303 1.00 53.43 H new ATOM 805 N ASN A 49 11.056 4.934 4.944 1.00 70.00 N ATOM 806 CA ASN A 49 10.645 4.640 6.311 1.00 31.24 C ATOM 807 C ASN A 49 9.398 5.436 6.689 1.00 41.32 C ATOM 808 O ASN A 49 8.844 5.266 7.775 1.00 41.13 O ATOM 809 CB ASN A 49 11.780 4.955 7.288 1.00 60.41 C ATOM 810 CG ASN A 49 11.377 5.980 8.330 1.00 1.43 C ATOM 811 OD1 ASN A 49 11.468 5.727 9.532 1.00 34.41 O ATOM 812 ND2 ASN A 49 10.930 7.144 7.874 1.00 55.22 N ATOM 0 H ASN A 49 10.849 4.194 4.273 1.00 70.00 H new ATOM 0 HA ASN A 49 10.408 3.578 6.370 1.00 31.24 H new ATOM 0 HB2 ASN A 49 12.092 4.037 7.787 1.00 60.41 H new ATOM 0 HB3 ASN A 49 12.642 5.325 6.733 1.00 60.41 H new ATOM 0 HD21 ASN A 49 10.645 7.873 8.528 1.00 55.22 H new ATOM 0 HD22 ASN A 49 10.872 7.310 6.869 1.00 55.22 H new ATOM 819 N LYS A 50 8.963 6.305 5.783 1.00 53.31 N ATOM 820 CA LYS A 50 7.782 7.127 6.018 1.00 64.23 C ATOM 821 C LYS A 50 6.509 6.294 5.905 1.00 35.12 C ATOM 822 O LYS A 50 6.405 5.410 5.055 1.00 61.03 O ATOM 823 CB LYS A 50 7.735 8.286 5.020 1.00 44.32 C ATOM 824 CG LYS A 50 9.075 8.974 4.823 1.00 54.21 C ATOM 825 CD LYS A 50 9.195 9.576 3.434 1.00 73.34 C ATOM 826 CE LYS A 50 8.628 10.988 3.388 1.00 32.25 C ATOM 827 NZ LYS A 50 8.198 11.369 2.014 1.00 4.33 N ATOM 0 H LYS A 50 9.411 6.458 4.879 1.00 53.31 H new ATOM 0 HA LYS A 50 7.845 7.529 7.029 1.00 64.23 H new ATOM 0 HB2 LYS A 50 7.383 7.912 4.058 1.00 44.32 H new ATOM 0 HB3 LYS A 50 7.006 9.020 5.363 1.00 44.32 H new ATOM 0 HG2 LYS A 50 9.196 9.757 5.571 1.00 54.21 H new ATOM 0 HG3 LYS A 50 9.880 8.256 4.980 1.00 54.21 H new ATOM 0 HD2 LYS A 50 10.242 9.593 3.133 1.00 73.34 H new ATOM 0 HD3 LYS A 50 8.667 8.947 2.717 1.00 73.34 H new ATOM 0 HE2 LYS A 50 7.779 11.061 4.067 1.00 32.25 H new ATOM 0 HE3 LYS A 50 9.380 11.693 3.742 1.00 32.25 H new ATOM 0 HZ1 LYS A 50 7.818 12.337 2.025 1.00 4.33 H new ATOM 0 HZ2 LYS A 50 9.014 11.325 1.370 1.00 4.33 H new ATOM 0 HZ3 LYS A 50 7.462 10.712 1.686 1.00 4.33 H new ATOM 841 N THR A 51 5.539 6.584 6.769 1.00 44.34 N ATOM 842 CA THR A 51 4.273 5.862 6.766 1.00 50.43 C ATOM 843 C THR A 51 3.092 6.825 6.725 1.00 1.21 C ATOM 844 O THR A 51 3.040 7.791 7.484 1.00 33.13 O ATOM 845 CB THR A 51 4.140 4.957 8.004 1.00 11.22 C ATOM 846 OG1 THR A 51 5.435 4.530 8.441 1.00 14.14 O ATOM 847 CG2 THR A 51 3.278 3.741 7.697 1.00 61.22 C ATOM 0 H THR A 51 5.607 7.313 7.479 1.00 44.34 H new ATOM 0 HA THR A 51 4.264 5.242 5.870 1.00 50.43 H new ATOM 0 HB THR A 51 3.661 5.532 8.796 1.00 11.22 H new ATOM 0 HG1 THR A 51 5.341 3.956 9.230 1.00 14.14 H new ATOM 0 HG21 THR A 51 3.199 3.117 8.587 1.00 61.22 H new ATOM 0 HG22 THR A 51 2.283 4.067 7.393 1.00 61.22 H new ATOM 0 HG23 THR A 51 3.733 3.166 6.890 1.00 61.22 H new ATOM 855 N GLY A 52 2.144 6.554 5.833 1.00 33.22 N ATOM 856 CA GLY A 52 0.976 7.406 5.710 1.00 33.54 C ATOM 857 C GLY A 52 -0.270 6.631 5.325 1.00 10.40 C ATOM 858 O GLY A 52 -0.223 5.412 5.157 1.00 52.23 O ATOM 0 H GLY A 52 2.164 5.760 5.193 1.00 33.22 H new ATOM 0 HA2 GLY A 52 0.803 7.919 6.656 1.00 33.54 H new ATOM 0 HA3 GLY A 52 1.168 8.174 4.961 1.00 33.54 H new ATOM 862 N PHE A 53 -1.386 7.338 5.187 1.00 50.10 N ATOM 863 CA PHE A 53 -2.650 6.708 4.822 1.00 51.34 C ATOM 864 C PHE A 53 -2.975 6.956 3.353 1.00 63.43 C ATOM 865 O PHE A 53 -2.838 8.073 2.853 1.00 72.22 O ATOM 866 CB PHE A 53 -3.781 7.239 5.704 1.00 72.12 C ATOM 867 CG PHE A 53 -4.011 6.420 6.942 1.00 31.34 C ATOM 868 CD1 PHE A 53 -4.694 5.217 6.875 1.00 2.12 C ATOM 869 CD2 PHE A 53 -3.544 6.854 8.172 1.00 34.13 C ATOM 870 CE1 PHE A 53 -4.907 4.461 8.012 1.00 1.24 C ATOM 871 CE2 PHE A 53 -3.753 6.101 9.312 1.00 72.24 C ATOM 872 CZ PHE A 53 -4.437 4.904 9.232 1.00 12.33 C ATOM 0 H PHE A 53 -1.441 8.347 5.322 1.00 50.10 H new ATOM 0 HA PHE A 53 -2.552 5.634 4.978 1.00 51.34 H new ATOM 0 HB2 PHE A 53 -3.554 8.265 5.994 1.00 72.12 H new ATOM 0 HB3 PHE A 53 -4.702 7.269 5.121 1.00 72.12 H new ATOM 0 HD1 PHE A 53 -5.064 4.866 5.923 1.00 2.12 H new ATOM 0 HD2 PHE A 53 -3.011 7.791 8.241 1.00 34.13 H new ATOM 0 HE1 PHE A 53 -5.441 3.524 7.946 1.00 1.24 H new ATOM 0 HE2 PHE A 53 -3.382 6.449 10.265 1.00 72.24 H new ATOM 0 HZ PHE A 53 -4.604 4.316 10.122 1.00 12.33 H new ATOM 882 N VAL A 54 -3.409 5.906 2.663 1.00 0.31 N ATOM 883 CA VAL A 54 -3.755 6.008 1.251 1.00 65.44 C ATOM 884 C VAL A 54 -4.942 5.112 0.910 1.00 45.43 C ATOM 885 O VAL A 54 -5.166 4.074 1.532 1.00 21.34 O ATOM 886 CB VAL A 54 -2.564 5.628 0.352 1.00 64.25 C ATOM 887 CG1 VAL A 54 -1.343 6.466 0.700 1.00 20.23 C ATOM 888 CG2 VAL A 54 -2.255 4.144 0.475 1.00 61.30 C ATOM 0 H VAL A 54 -3.529 4.974 3.060 1.00 0.31 H new ATOM 0 HA VAL A 54 -4.023 7.048 1.065 1.00 65.44 H new ATOM 0 HB VAL A 54 -2.833 5.835 -0.684 1.00 64.25 H new ATOM 0 HG11 VAL A 54 -0.512 6.183 0.054 1.00 20.23 H new ATOM 0 HG12 VAL A 54 -1.573 7.522 0.555 1.00 20.23 H new ATOM 0 HG13 VAL A 54 -1.069 6.295 1.741 1.00 20.23 H new ATOM 0 HG21 VAL A 54 -1.411 3.894 -0.167 1.00 61.30 H new ATOM 0 HG22 VAL A 54 -2.006 3.909 1.510 1.00 61.30 H new ATOM 0 HG23 VAL A 54 -3.127 3.564 0.171 1.00 61.30 H new ATOM 898 N PRO A 55 -5.719 5.521 -0.103 1.00 64.22 N ATOM 899 CA PRO A 55 -6.895 4.769 -0.552 1.00 11.04 C ATOM 900 C PRO A 55 -6.519 3.460 -1.239 1.00 32.12 C ATOM 901 O PRO A 55 -5.441 3.341 -1.820 1.00 63.53 O ATOM 902 CB PRO A 55 -7.568 5.720 -1.544 1.00 45.35 C ATOM 903 CG PRO A 55 -6.464 6.590 -2.043 1.00 35.43 C ATOM 904 CD PRO A 55 -5.511 6.748 -0.891 1.00 52.40 C ATOM 0 HA PRO A 55 -7.535 4.479 0.281 1.00 11.04 H new ATOM 0 HB2 PRO A 55 -8.040 5.172 -2.360 1.00 45.35 H new ATOM 0 HB3 PRO A 55 -8.348 6.308 -1.061 1.00 45.35 H new ATOM 0 HG2 PRO A 55 -5.968 6.137 -2.901 1.00 35.43 H new ATOM 0 HG3 PRO A 55 -6.846 7.557 -2.369 1.00 35.43 H new ATOM 0 HD2 PRO A 55 -4.480 6.836 -1.232 1.00 52.40 H new ATOM 0 HD3 PRO A 55 -5.731 7.642 -0.308 1.00 52.40 H new ATOM 912 N SER A 56 -7.416 2.481 -1.168 1.00 34.11 N ATOM 913 CA SER A 56 -7.177 1.180 -1.780 1.00 44.43 C ATOM 914 C SER A 56 -7.589 1.186 -3.249 1.00 30.33 C ATOM 915 O SER A 56 -7.985 0.159 -3.798 1.00 43.22 O ATOM 916 CB SER A 56 -7.943 0.090 -1.027 1.00 44.35 C ATOM 917 OG SER A 56 -9.342 0.263 -1.166 1.00 31.22 O ATOM 0 H SER A 56 -8.315 2.565 -0.693 1.00 34.11 H new ATOM 0 HA SER A 56 -6.109 0.969 -1.722 1.00 44.43 H new ATOM 0 HB2 SER A 56 -7.655 -0.890 -1.407 1.00 44.35 H new ATOM 0 HB3 SER A 56 -7.673 0.115 0.029 1.00 44.35 H new ATOM 0 HG SER A 56 -9.809 -0.446 -0.678 1.00 31.22 H new ATOM 923 N ASN A 57 -7.495 2.353 -3.878 1.00 41.24 N ATOM 924 CA ASN A 57 -7.858 2.495 -5.283 1.00 21.21 C ATOM 925 C ASN A 57 -6.615 2.550 -6.165 1.00 43.12 C ATOM 926 O ASN A 57 -6.680 2.287 -7.366 1.00 61.03 O ATOM 927 CB ASN A 57 -8.700 3.757 -5.489 1.00 11.43 C ATOM 928 CG ASN A 57 -9.396 3.774 -6.836 1.00 35.15 C ATOM 929 OD1 ASN A 57 -10.215 2.904 -7.135 1.00 62.12 O ATOM 930 ND2 ASN A 57 -9.073 4.767 -7.656 1.00 74.41 N ATOM 0 H ASN A 57 -7.171 3.214 -3.437 1.00 41.24 H new ATOM 0 HA ASN A 57 -8.446 1.623 -5.570 1.00 21.21 H new ATOM 0 HB2 ASN A 57 -9.446 3.826 -4.697 1.00 11.43 H new ATOM 0 HB3 ASN A 57 -8.060 4.635 -5.402 1.00 11.43 H new ATOM 0 HD21 ASN A 57 -9.509 4.831 -8.576 1.00 74.41 H new ATOM 0 HD22 ASN A 57 -8.389 5.466 -7.366 1.00 74.41 H new ATOM 937 N TYR A 58 -5.482 2.893 -5.560 1.00 33.35 N ATOM 938 CA TYR A 58 -4.224 2.985 -6.289 1.00 42.22 C ATOM 939 C TYR A 58 -3.319 1.798 -5.967 1.00 63.44 C ATOM 940 O TYR A 58 -2.609 1.290 -6.836 1.00 31.32 O ATOM 941 CB TYR A 58 -3.507 4.293 -5.950 1.00 31.12 C ATOM 942 CG TYR A 58 -4.262 5.528 -6.387 1.00 22.25 C ATOM 943 CD1 TYR A 58 -5.497 5.843 -5.832 1.00 20.01 C ATOM 944 CD2 TYR A 58 -3.742 6.379 -7.354 1.00 25.15 C ATOM 945 CE1 TYR A 58 -6.191 6.970 -6.228 1.00 62.32 C ATOM 946 CE2 TYR A 58 -4.428 7.509 -7.755 1.00 34.05 C ATOM 947 CZ TYR A 58 -5.653 7.800 -7.189 1.00 42.10 C ATOM 948 OH TYR A 58 -6.340 8.923 -7.587 1.00 65.31 O ATOM 0 H TYR A 58 -5.410 3.112 -4.566 1.00 33.35 H new ATOM 0 HA TYR A 58 -4.450 2.968 -7.355 1.00 42.22 H new ATOM 0 HB2 TYR A 58 -3.343 4.339 -4.873 1.00 31.12 H new ATOM 0 HB3 TYR A 58 -2.525 4.292 -6.422 1.00 31.12 H new ATOM 0 HD1 TYR A 58 -5.921 5.196 -5.079 1.00 20.01 H new ATOM 0 HD2 TYR A 58 -2.785 6.153 -7.800 1.00 25.15 H new ATOM 0 HE1 TYR A 58 -7.150 7.200 -5.787 1.00 62.32 H new ATOM 0 HE2 TYR A 58 -4.008 8.161 -8.507 1.00 34.05 H new ATOM 0 HH TYR A 58 -5.822 9.398 -8.270 1.00 65.31 H new ATOM 958 N VAL A 59 -3.352 1.362 -4.713 1.00 1.13 N ATOM 959 CA VAL A 59 -2.538 0.234 -4.274 1.00 12.21 C ATOM 960 C VAL A 59 -3.398 -1.000 -4.025 1.00 52.52 C ATOM 961 O VAL A 59 -4.613 -0.899 -3.862 1.00 31.44 O ATOM 962 CB VAL A 59 -1.758 0.571 -2.989 1.00 63.43 C ATOM 963 CG1 VAL A 59 -1.155 1.964 -3.081 1.00 72.21 C ATOM 964 CG2 VAL A 59 -2.661 0.451 -1.771 1.00 4.43 C ATOM 0 H VAL A 59 -3.933 1.772 -3.982 1.00 1.13 H new ATOM 0 HA VAL A 59 -1.830 0.024 -5.075 1.00 12.21 H new ATOM 0 HB VAL A 59 -0.943 -0.145 -2.880 1.00 63.43 H new ATOM 0 HG11 VAL A 59 -0.608 2.185 -2.165 1.00 72.21 H new ATOM 0 HG12 VAL A 59 -0.474 2.010 -3.931 1.00 72.21 H new ATOM 0 HG13 VAL A 59 -1.951 2.697 -3.214 1.00 72.21 H new ATOM 0 HG21 VAL A 59 -2.094 0.693 -0.872 1.00 4.43 H new ATOM 0 HG22 VAL A 59 -3.498 1.143 -1.869 1.00 4.43 H new ATOM 0 HG23 VAL A 59 -3.040 -0.568 -1.698 1.00 4.43 H new ATOM 974 N GLU A 60 -2.757 -2.164 -3.996 1.00 33.25 N ATOM 975 CA GLU A 60 -3.464 -3.419 -3.766 1.00 22.01 C ATOM 976 C GLU A 60 -2.490 -4.532 -3.391 1.00 45.21 C ATOM 977 O GLU A 60 -1.353 -4.560 -3.861 1.00 4.23 O ATOM 978 CB GLU A 60 -4.258 -3.819 -5.011 1.00 70.12 C ATOM 979 CG GLU A 60 -5.337 -4.853 -4.740 1.00 12.01 C ATOM 980 CD GLU A 60 -6.207 -5.121 -5.953 1.00 73.01 C ATOM 981 OE1 GLU A 60 -7.444 -5.191 -5.792 1.00 52.54 O ATOM 982 OE2 GLU A 60 -5.651 -5.262 -7.063 1.00 34.00 O ATOM 0 H GLU A 60 -1.751 -2.264 -4.129 1.00 33.25 H new ATOM 0 HA GLU A 60 -4.155 -3.270 -2.936 1.00 22.01 H new ATOM 0 HB2 GLU A 60 -4.719 -2.929 -5.439 1.00 70.12 H new ATOM 0 HB3 GLU A 60 -3.570 -4.212 -5.759 1.00 70.12 H new ATOM 0 HG2 GLU A 60 -4.870 -5.784 -4.420 1.00 12.01 H new ATOM 0 HG3 GLU A 60 -5.964 -4.511 -3.916 1.00 12.01 H new ATOM 990 N ARG A 61 -2.944 -5.448 -2.542 1.00 33.21 N ATOM 991 CA ARG A 61 -2.113 -6.562 -2.102 1.00 61.21 C ATOM 992 C ARG A 61 -1.471 -7.264 -3.295 1.00 24.04 C ATOM 993 O ARG A 61 -2.134 -7.552 -4.292 1.00 35.55 O ATOM 994 CB ARG A 61 -2.946 -7.561 -1.297 1.00 21.41 C ATOM 995 CG ARG A 61 -3.458 -7.004 0.021 1.00 11.13 C ATOM 996 CD ARG A 61 -4.730 -7.706 0.467 1.00 14.23 C ATOM 997 NE ARG A 61 -5.098 -7.358 1.837 1.00 61.25 N ATOM 998 CZ ARG A 61 -6.307 -7.559 2.348 1.00 1.14 C ATOM 999 NH1 ARG A 61 -7.260 -8.108 1.606 1.00 74.02 N ATOM 1000 NH2 ARG A 61 -6.564 -7.216 3.603 1.00 72.54 N ATOM 0 H ARG A 61 -3.883 -5.441 -2.145 1.00 33.21 H new ATOM 0 HA ARG A 61 -1.322 -6.164 -1.466 1.00 61.21 H new ATOM 0 HB2 ARG A 61 -3.795 -7.883 -1.900 1.00 21.41 H new ATOM 0 HB3 ARG A 61 -2.343 -8.447 -1.098 1.00 21.41 H new ATOM 0 HG2 ARG A 61 -2.691 -7.117 0.787 1.00 11.13 H new ATOM 0 HG3 ARG A 61 -3.649 -5.936 -0.084 1.00 11.13 H new ATOM 0 HD2 ARG A 61 -5.545 -7.440 -0.206 1.00 14.23 H new ATOM 0 HD3 ARG A 61 -4.594 -8.785 0.392 1.00 14.23 H new ATOM 0 HE ARG A 61 -4.387 -6.937 2.435 1.00 61.25 H new ATOM 0 HH11 ARG A 61 -7.064 -8.376 0.642 1.00 74.02 H new ATOM 0 HH12 ARG A 61 -8.188 -8.262 2.000 1.00 74.02 H new ATOM 0 HH21 ARG A 61 -5.832 -6.797 4.177 1.00 72.54 H new ATOM 0 HH22 ARG A 61 -7.493 -7.371 3.994 1.00 72.54 H new