USER MOD reduce.3.24.130724 H: found=0, std=0, add=407, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 408 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 49 THR OG1 : rot 180:sc= -0.342 USER MOD Set 1.2: A 51 THR OG1 : rot 51:sc= 0.435 USER MOD Single : A 2 THR OG1 : rot 28:sc= 0.135 USER MOD Single : A 3 TYR OH : rot 165:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 153:sc= -1.02 (180deg=-2.22!) USER MOD Single : A 8 ASN : amide:sc= -0.0475 K(o=-0.048,f=-1.6!) USER MOD Single : A 10 LYS NZ :NH3+ 157:sc= 0.146 (180deg=-1.59!) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -113:sc= -1.39 (180deg=-3.99!) USER MOD Single : A 16 THR OG1 : rot -90:sc= -0.408 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot -83:sc= -2.62! USER MOD Single : A 28 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.221) USER MOD Single : A 31 LYS NZ :NH3+ -157:sc= -0.113 (180deg=-0.808) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.4) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -0.819 K(o=-0.82,f=-2.3!) USER MOD Single : A 37 ASN : amide:sc= -6! C(o=-6!,f=-7.9!) USER MOD Single : A 44 THR OG1 : rot -46:sc= -0.239 USER MOD Single : A 45 TYR OH : rot 180:sc= -0.0804 USER MOD Single : A 50 LYS NZ :NH3+ -163:sc= -0.293 (180deg=-1.04) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 20 N THR A 2 -10.058 -3.259 6.363 1.00 0.23 N ATOM 21 CA THR A 2 -8.716 -2.691 6.685 1.00 0.19 C ATOM 22 C THR A 2 -7.687 -3.199 5.672 1.00 0.15 C ATOM 23 O THR A 2 -7.632 -4.373 5.368 1.00 0.20 O ATOM 24 CB THR A 2 -8.303 -3.130 8.091 1.00 0.20 C ATOM 25 OG1 THR A 2 -9.295 -2.722 9.024 1.00 0.31 O ATOM 26 CG2 THR A 2 -6.963 -2.490 8.454 1.00 0.23 C ATOM 0 HA THR A 2 -8.763 -1.603 6.640 1.00 0.19 H new ATOM 0 HB THR A 2 -8.203 -4.215 8.119 1.00 0.20 H new ATOM 0 HG1 THR A 2 -10.164 -2.665 8.574 1.00 0.31 H new ATOM 0 HG21 THR A 2 -6.670 -2.803 9.456 1.00 0.23 H new ATOM 0 HG22 THR A 2 -6.204 -2.805 7.738 1.00 0.23 H new ATOM 0 HG23 THR A 2 -7.059 -1.405 8.427 1.00 0.23 H new ATOM 34 N TYR A 3 -6.867 -2.317 5.152 1.00 0.10 N ATOM 35 CA TYR A 3 -5.824 -2.722 4.156 1.00 0.08 C ATOM 36 C TYR A 3 -4.442 -2.427 4.740 1.00 0.09 C ATOM 37 O TYR A 3 -4.263 -1.467 5.463 1.00 0.18 O ATOM 38 CB TYR A 3 -6.018 -1.920 2.869 1.00 0.08 C ATOM 39 CG TYR A 3 -7.384 -2.214 2.305 1.00 0.09 C ATOM 40 CD1 TYR A 3 -7.573 -3.318 1.466 1.00 0.11 C ATOM 41 CD2 TYR A 3 -8.466 -1.389 2.631 1.00 0.12 C ATOM 42 CE1 TYR A 3 -8.843 -3.597 0.952 1.00 0.14 C ATOM 43 CE2 TYR A 3 -9.737 -1.667 2.118 1.00 0.15 C ATOM 44 CZ TYR A 3 -9.927 -2.772 1.278 1.00 0.15 C ATOM 45 OH TYR A 3 -11.181 -3.050 0.774 1.00 0.19 O ATOM 0 H TYR A 3 -6.876 -1.322 5.378 1.00 0.10 H new ATOM 0 HA TYR A 3 -5.911 -3.786 3.935 1.00 0.08 H new ATOM 0 HB2 TYR A 3 -5.917 -0.854 3.072 1.00 0.08 H new ATOM 0 HB3 TYR A 3 -5.248 -2.181 2.144 1.00 0.08 H new ATOM 0 HD1 TYR A 3 -6.737 -3.955 1.215 1.00 0.11 H new ATOM 0 HD2 TYR A 3 -8.320 -0.537 3.279 1.00 0.12 H new ATOM 0 HE1 TYR A 3 -8.988 -4.448 0.304 1.00 0.14 H new ATOM 0 HE2 TYR A 3 -10.572 -1.030 2.369 1.00 0.15 H new ATOM 0 HH TYR A 3 -11.854 -2.543 1.274 1.00 0.19 H new ATOM 55 N LYS A 4 -3.461 -3.244 4.435 1.00 0.10 N ATOM 56 CA LYS A 4 -2.080 -3.024 4.972 1.00 0.10 C ATOM 57 C LYS A 4 -1.136 -2.705 3.814 1.00 0.10 C ATOM 58 O LYS A 4 -1.264 -3.242 2.731 1.00 0.11 O ATOM 59 CB LYS A 4 -1.594 -4.294 5.678 1.00 0.12 C ATOM 60 CG LYS A 4 -0.223 -4.034 6.309 1.00 0.23 C ATOM 61 CD LYS A 4 0.270 -5.296 7.016 1.00 0.45 C ATOM 62 CE LYS A 4 1.640 -5.026 7.642 1.00 1.22 C ATOM 63 NZ LYS A 4 1.518 -3.947 8.663 1.00 1.98 N ATOM 0 H LYS A 4 -3.559 -4.061 3.832 1.00 0.10 H new ATOM 0 HA LYS A 4 -2.094 -2.196 5.680 1.00 0.10 H new ATOM 0 HB2 LYS A 4 -2.309 -4.593 6.445 1.00 0.12 H new ATOM 0 HB3 LYS A 4 -1.528 -5.117 4.966 1.00 0.12 H new ATOM 0 HG2 LYS A 4 0.490 -3.735 5.541 1.00 0.23 H new ATOM 0 HG3 LYS A 4 -0.290 -3.211 7.020 1.00 0.23 H new ATOM 0 HD2 LYS A 4 -0.441 -5.596 7.786 1.00 0.45 H new ATOM 0 HD3 LYS A 4 0.338 -6.120 6.306 1.00 0.45 H new ATOM 0 HE2 LYS A 4 2.026 -5.935 8.103 1.00 1.22 H new ATOM 0 HE3 LYS A 4 2.352 -4.732 6.871 1.00 1.22 H new ATOM 0 HZ1 LYS A 4 2.262 -4.062 9.380 1.00 1.98 H new ATOM 0 HZ2 LYS A 4 1.621 -3.020 8.203 1.00 1.98 H new ATOM 0 HZ3 LYS A 4 0.585 -4.005 9.119 1.00 1.98 H new ATOM 77 N LEU A 5 -0.182 -1.837 4.041 1.00 0.11 N ATOM 78 CA LEU A 5 0.799 -1.465 2.974 1.00 0.11 C ATOM 79 C LEU A 5 2.211 -1.774 3.463 1.00 0.11 C ATOM 80 O LEU A 5 2.612 -1.353 4.529 1.00 0.12 O ATOM 81 CB LEU A 5 0.672 0.035 2.672 1.00 0.11 C ATOM 82 CG LEU A 5 1.833 0.524 1.788 1.00 0.13 C ATOM 83 CD1 LEU A 5 1.855 -0.263 0.475 1.00 0.13 C ATOM 84 CD2 LEU A 5 1.641 2.013 1.484 1.00 0.13 C ATOM 0 H LEU A 5 -0.039 -1.363 4.933 1.00 0.11 H new ATOM 0 HA LEU A 5 0.596 -2.035 2.067 1.00 0.11 H new ATOM 0 HB2 LEU A 5 -0.277 0.229 2.171 1.00 0.11 H new ATOM 0 HB3 LEU A 5 0.660 0.597 3.606 1.00 0.11 H new ATOM 0 HG LEU A 5 2.776 0.371 2.313 1.00 0.13 H new ATOM 0 HD11 LEU A 5 2.679 0.088 -0.146 1.00 0.13 H new ATOM 0 HD12 LEU A 5 1.988 -1.324 0.689 1.00 0.13 H new ATOM 0 HD13 LEU A 5 0.914 -0.115 -0.054 1.00 0.13 H new ATOM 0 HD21 LEU A 5 2.461 2.365 0.858 1.00 0.13 H new ATOM 0 HD22 LEU A 5 0.696 2.159 0.960 1.00 0.13 H new ATOM 0 HD23 LEU A 5 1.629 2.576 2.417 1.00 0.13 H new ATOM 96 N ILE A 6 2.975 -2.483 2.677 1.00 0.11 N ATOM 97 CA ILE A 6 4.381 -2.805 3.063 1.00 0.13 C ATOM 98 C ILE A 6 5.306 -1.956 2.199 1.00 0.10 C ATOM 99 O ILE A 6 5.258 -2.009 0.986 1.00 0.10 O ATOM 100 CB ILE A 6 4.650 -4.294 2.813 1.00 0.16 C ATOM 101 CG1 ILE A 6 3.854 -5.121 3.829 1.00 0.30 C ATOM 102 CG2 ILE A 6 6.145 -4.590 2.970 1.00 0.36 C ATOM 103 CD1 ILE A 6 3.937 -6.609 3.478 1.00 0.33 C ATOM 0 H ILE A 6 2.683 -2.857 1.774 1.00 0.11 H new ATOM 0 HA ILE A 6 4.551 -2.593 4.119 1.00 0.13 H new ATOM 0 HB ILE A 6 4.343 -4.554 1.800 1.00 0.16 H new ATOM 0 HG12 ILE A 6 4.246 -4.954 4.832 1.00 0.30 H new ATOM 0 HG13 ILE A 6 2.813 -4.799 3.836 1.00 0.30 H new ATOM 0 HG21 ILE A 6 6.327 -5.650 2.791 1.00 0.36 H new ATOM 0 HG22 ILE A 6 6.711 -3.998 2.251 1.00 0.36 H new ATOM 0 HG23 ILE A 6 6.463 -4.333 3.981 1.00 0.36 H new ATOM 0 HD11 ILE A 6 3.368 -7.187 4.206 1.00 0.33 H new ATOM 0 HD12 ILE A 6 3.523 -6.772 2.483 1.00 0.33 H new ATOM 0 HD13 ILE A 6 4.979 -6.929 3.495 1.00 0.33 H new ATOM 115 N LEU A 7 6.144 -1.158 2.809 1.00 0.11 N ATOM 116 CA LEU A 7 7.068 -0.289 2.024 1.00 0.12 C ATOM 117 C LEU A 7 8.452 -0.925 1.994 1.00 0.11 C ATOM 118 O LEU A 7 9.120 -1.016 3.004 1.00 0.14 O ATOM 119 CB LEU A 7 7.169 1.079 2.709 1.00 0.16 C ATOM 120 CG LEU A 7 5.820 1.810 2.646 1.00 0.17 C ATOM 121 CD1 LEU A 7 5.885 3.045 3.551 1.00 0.25 C ATOM 122 CD2 LEU A 7 5.509 2.246 1.202 1.00 0.25 C ATOM 0 H LEU A 7 6.228 -1.071 3.822 1.00 0.11 H new ATOM 0 HA LEU A 7 6.690 -0.174 1.008 1.00 0.12 H new ATOM 0 HB2 LEU A 7 7.472 0.951 3.748 1.00 0.16 H new ATOM 0 HB3 LEU A 7 7.938 1.680 2.224 1.00 0.16 H new ATOM 0 HG LEU A 7 5.031 1.137 2.982 1.00 0.17 H new ATOM 0 HD11 LEU A 7 4.932 3.573 3.515 1.00 0.25 H new ATOM 0 HD12 LEU A 7 6.089 2.735 4.576 1.00 0.25 H new ATOM 0 HD13 LEU A 7 6.680 3.707 3.207 1.00 0.25 H new ATOM 0 HD21 LEU A 7 4.549 2.762 1.177 1.00 0.25 H new ATOM 0 HD22 LEU A 7 6.292 2.917 0.848 1.00 0.25 H new ATOM 0 HD23 LEU A 7 5.466 1.368 0.558 1.00 0.25 H new ATOM 134 N ASN A 8 8.900 -1.344 0.837 1.00 0.10 N ATOM 135 CA ASN A 8 10.256 -1.955 0.714 1.00 0.11 C ATOM 136 C ASN A 8 11.083 -1.046 -0.185 1.00 0.12 C ATOM 137 O ASN A 8 11.440 -1.403 -1.291 1.00 0.14 O ATOM 138 CB ASN A 8 10.139 -3.339 0.073 1.00 0.12 C ATOM 139 CG ASN A 8 9.443 -4.290 1.048 1.00 0.15 C ATOM 140 OD1 ASN A 8 9.534 -4.122 2.247 1.00 0.18 O ATOM 141 ND2 ASN A 8 8.742 -5.287 0.581 1.00 0.17 N ATOM 0 H ASN A 8 8.377 -1.287 -0.037 1.00 0.10 H new ATOM 0 HA ASN A 8 10.723 -2.062 1.693 1.00 0.11 H new ATOM 0 HB2 ASN A 8 9.574 -3.275 -0.857 1.00 0.12 H new ATOM 0 HB3 ASN A 8 11.128 -3.720 -0.181 1.00 0.12 H new ATOM 0 HD21 ASN A 8 8.271 -5.924 1.223 1.00 0.17 H new ATOM 0 HD22 ASN A 8 8.665 -5.429 -0.426 1.00 0.17 H new ATOM 148 N GLY A 9 11.408 0.125 0.285 1.00 0.14 N ATOM 149 CA GLY A 9 12.227 1.055 -0.532 1.00 0.18 C ATOM 150 C GLY A 9 13.694 0.647 -0.435 1.00 0.20 C ATOM 151 O GLY A 9 14.070 -0.152 0.397 1.00 0.24 O ATOM 0 H GLY A 9 11.139 0.477 1.204 1.00 0.14 H new ATOM 0 HA2 GLY A 9 11.898 1.031 -1.571 1.00 0.18 H new ATOM 0 HA3 GLY A 9 12.097 2.078 -0.180 1.00 0.18 H new ATOM 155 N LYS A 10 14.532 1.214 -1.251 1.00 0.24 N ATOM 156 CA LYS A 10 15.977 0.879 -1.168 1.00 0.30 C ATOM 157 C LYS A 10 16.495 1.362 0.188 1.00 0.34 C ATOM 158 O LYS A 10 17.340 0.744 0.805 1.00 0.52 O ATOM 159 CB LYS A 10 16.724 1.593 -2.292 1.00 0.38 C ATOM 160 CG LYS A 10 16.607 3.110 -2.093 1.00 1.13 C ATOM 161 CD LYS A 10 17.040 3.848 -3.375 1.00 1.51 C ATOM 162 CE LYS A 10 15.845 4.002 -4.326 1.00 2.19 C ATOM 163 NZ LYS A 10 14.905 5.022 -3.780 1.00 2.71 N ATOM 0 H LYS A 10 14.281 1.893 -1.970 1.00 0.24 H new ATOM 0 HA LYS A 10 16.131 -0.195 -1.268 1.00 0.30 H new ATOM 0 HB2 LYS A 10 17.772 1.295 -2.295 1.00 0.38 H new ATOM 0 HB3 LYS A 10 16.309 1.308 -3.259 1.00 0.38 H new ATOM 0 HG2 LYS A 10 15.579 3.373 -1.842 1.00 1.13 H new ATOM 0 HG3 LYS A 10 17.230 3.424 -1.256 1.00 1.13 H new ATOM 0 HD2 LYS A 10 17.441 4.829 -3.121 1.00 1.51 H new ATOM 0 HD3 LYS A 10 17.839 3.295 -3.869 1.00 1.51 H new ATOM 0 HE2 LYS A 10 16.190 4.302 -5.315 1.00 2.19 H new ATOM 0 HE3 LYS A 10 15.334 3.046 -4.443 1.00 2.19 H new ATOM 0 HZ1 LYS A 10 14.329 5.412 -4.553 1.00 2.71 H new ATOM 0 HZ2 LYS A 10 14.283 4.578 -3.075 1.00 2.71 H new ATOM 0 HZ3 LYS A 10 15.446 5.788 -3.331 1.00 2.71 H new ATOM 177 N THR A 11 15.978 2.478 0.644 1.00 0.41 N ATOM 178 CA THR A 11 16.408 3.050 1.960 1.00 0.53 C ATOM 179 C THR A 11 15.180 3.257 2.851 1.00 0.44 C ATOM 180 O THR A 11 15.291 3.375 4.055 1.00 0.49 O ATOM 181 CB THR A 11 17.097 4.398 1.729 1.00 0.71 C ATOM 182 OG1 THR A 11 17.442 4.973 2.982 1.00 0.78 O ATOM 183 CG2 THR A 11 16.154 5.341 0.978 1.00 0.92 C ATOM 0 H THR A 11 15.268 3.023 0.155 1.00 0.41 H new ATOM 0 HA THR A 11 17.101 2.363 2.445 1.00 0.53 H new ATOM 0 HB THR A 11 17.998 4.244 1.136 1.00 0.71 H new ATOM 0 HG1 THR A 11 17.884 5.835 2.836 1.00 0.78 H new ATOM 0 HG21 THR A 11 16.649 6.298 0.817 1.00 0.92 H new ATOM 0 HG22 THR A 11 15.891 4.902 0.016 1.00 0.92 H new ATOM 0 HG23 THR A 11 15.249 5.495 1.566 1.00 0.92 H new ATOM 191 N LEU A 12 14.007 3.299 2.273 1.00 0.33 N ATOM 192 CA LEU A 12 12.768 3.495 3.088 1.00 0.30 C ATOM 193 C LEU A 12 12.144 2.133 3.384 1.00 0.30 C ATOM 194 O LEU A 12 11.767 1.410 2.481 1.00 0.60 O ATOM 195 CB LEU A 12 11.768 4.344 2.292 1.00 0.35 C ATOM 196 CG LEU A 12 10.501 4.629 3.127 1.00 0.46 C ATOM 197 CD1 LEU A 12 10.783 5.696 4.195 1.00 0.53 C ATOM 198 CD2 LEU A 12 9.395 5.126 2.195 1.00 0.55 C ATOM 0 H LEU A 12 13.852 3.206 1.269 1.00 0.33 H new ATOM 0 HA LEU A 12 13.017 3.999 4.022 1.00 0.30 H new ATOM 0 HB2 LEU A 12 12.235 5.284 2.000 1.00 0.35 H new ATOM 0 HB3 LEU A 12 11.494 3.825 1.373 1.00 0.35 H new ATOM 0 HG LEU A 12 10.192 3.711 3.627 1.00 0.46 H new ATOM 0 HD11 LEU A 12 9.877 5.882 4.772 1.00 0.53 H new ATOM 0 HD12 LEU A 12 11.572 5.345 4.861 1.00 0.53 H new ATOM 0 HD13 LEU A 12 11.101 6.620 3.711 1.00 0.53 H new ATOM 0 HD21 LEU A 12 8.495 5.330 2.775 1.00 0.55 H new ATOM 0 HD22 LEU A 12 9.721 6.039 1.698 1.00 0.55 H new ATOM 0 HD23 LEU A 12 9.179 4.363 1.447 1.00 0.55 H new ATOM 210 N LYS A 13 12.013 1.783 4.639 1.00 0.20 N ATOM 211 CA LYS A 13 11.386 0.474 5.000 1.00 0.18 C ATOM 212 C LYS A 13 10.383 0.685 6.131 1.00 0.21 C ATOM 213 O LYS A 13 10.697 1.232 7.171 1.00 0.29 O ATOM 214 CB LYS A 13 12.464 -0.512 5.447 1.00 0.20 C ATOM 215 CG LYS A 13 13.311 -0.916 4.238 1.00 0.28 C ATOM 216 CD LYS A 13 14.325 -1.992 4.648 1.00 0.81 C ATOM 217 CE LYS A 13 15.393 -1.399 5.580 1.00 1.32 C ATOM 218 NZ LYS A 13 14.886 -1.396 6.980 1.00 2.02 N ATOM 0 H LYS A 13 12.314 2.349 5.432 1.00 0.20 H new ATOM 0 HA LYS A 13 10.872 0.069 4.129 1.00 0.18 H new ATOM 0 HB2 LYS A 13 13.094 -0.058 6.212 1.00 0.20 H new ATOM 0 HB3 LYS A 13 12.004 -1.393 5.895 1.00 0.20 H new ATOM 0 HG2 LYS A 13 12.669 -1.293 3.442 1.00 0.28 H new ATOM 0 HG3 LYS A 13 13.832 -0.045 3.841 1.00 0.28 H new ATOM 0 HD2 LYS A 13 13.811 -2.812 5.150 1.00 0.81 H new ATOM 0 HD3 LYS A 13 14.800 -2.409 3.760 1.00 0.81 H new ATOM 0 HE2 LYS A 13 16.311 -1.983 5.516 1.00 1.32 H new ATOM 0 HE3 LYS A 13 15.639 -0.384 5.269 1.00 1.32 H new ATOM 0 HZ1 LYS A 13 14.750 -0.415 7.298 1.00 2.02 H new ATOM 0 HZ2 LYS A 13 13.978 -1.902 7.022 1.00 2.02 H new ATOM 0 HZ3 LYS A 13 15.575 -1.869 7.600 1.00 2.02 H new ATOM 232 N GLY A 14 9.178 0.254 5.925 1.00 0.19 N ATOM 233 CA GLY A 14 8.147 0.426 6.982 1.00 0.24 C ATOM 234 C GLY A 14 6.815 -0.155 6.520 1.00 0.20 C ATOM 235 O GLY A 14 6.693 -0.689 5.434 1.00 0.19 O ATOM 0 H GLY A 14 8.859 -0.209 5.074 1.00 0.19 H new ATOM 0 HA2 GLY A 14 8.469 -0.069 7.898 1.00 0.24 H new ATOM 0 HA3 GLY A 14 8.029 1.484 7.216 1.00 0.24 H new ATOM 239 N GLU A 15 5.815 -0.046 7.346 1.00 0.19 N ATOM 240 CA GLU A 15 4.472 -0.578 6.985 1.00 0.18 C ATOM 241 C GLU A 15 3.403 0.289 7.643 1.00 0.18 C ATOM 242 O GLU A 15 3.652 0.965 8.623 1.00 0.24 O ATOM 243 CB GLU A 15 4.350 -2.022 7.480 1.00 0.23 C ATOM 244 CG GLU A 15 4.521 -2.064 9.001 1.00 0.43 C ATOM 245 CD GLU A 15 4.522 -3.519 9.474 1.00 0.86 C ATOM 246 OE1 GLU A 15 4.049 -4.363 8.731 1.00 1.68 O ATOM 247 OE2 GLU A 15 4.997 -3.765 10.571 1.00 1.51 O ATOM 0 H GLU A 15 5.870 0.393 8.265 1.00 0.19 H new ATOM 0 HA GLU A 15 4.340 -0.559 5.903 1.00 0.18 H new ATOM 0 HB2 GLU A 15 3.378 -2.431 7.203 1.00 0.23 H new ATOM 0 HB3 GLU A 15 5.106 -2.645 7.002 1.00 0.23 H new ATOM 0 HG2 GLU A 15 5.453 -1.577 9.286 1.00 0.43 H new ATOM 0 HG3 GLU A 15 3.713 -1.514 9.484 1.00 0.43 H new ATOM 254 N THR A 16 2.216 0.281 7.109 1.00 0.16 N ATOM 255 CA THR A 16 1.127 1.110 7.693 1.00 0.17 C ATOM 256 C THR A 16 -0.220 0.468 7.376 1.00 0.16 C ATOM 257 O THR A 16 -0.309 -0.461 6.597 1.00 0.25 O ATOM 258 CB THR A 16 1.181 2.525 7.105 1.00 0.18 C ATOM 259 OG1 THR A 16 0.045 3.257 7.543 1.00 0.34 O ATOM 260 CG2 THR A 16 1.183 2.458 5.578 1.00 0.30 C ATOM 0 H THR A 16 1.952 -0.266 6.290 1.00 0.16 H new ATOM 0 HA THR A 16 1.254 1.171 8.774 1.00 0.17 H new ATOM 0 HB THR A 16 2.093 3.019 7.441 1.00 0.18 H new ATOM 0 HG1 THR A 16 -0.688 3.138 6.903 1.00 0.34 H new ATOM 0 HG21 THR A 16 1.221 3.468 5.170 1.00 0.30 H new ATOM 0 HG22 THR A 16 2.054 1.896 5.240 1.00 0.30 H new ATOM 0 HG23 THR A 16 0.275 1.962 5.234 1.00 0.30 H new ATOM 268 N THR A 17 -1.271 0.955 7.982 1.00 0.15 N ATOM 269 CA THR A 17 -2.629 0.387 7.737 1.00 0.14 C ATOM 270 C THR A 17 -3.620 1.536 7.562 1.00 0.15 C ATOM 271 O THR A 17 -3.371 2.650 7.977 1.00 0.21 O ATOM 272 CB THR A 17 -3.042 -0.469 8.936 1.00 0.16 C ATOM 273 OG1 THR A 17 -2.985 0.316 10.119 1.00 0.19 O ATOM 274 CG2 THR A 17 -2.092 -1.660 9.060 1.00 0.20 C ATOM 0 H THR A 17 -1.245 1.731 8.644 1.00 0.15 H new ATOM 0 HA THR A 17 -2.620 -0.231 6.839 1.00 0.14 H new ATOM 0 HB THR A 17 -4.060 -0.833 8.794 1.00 0.16 H new ATOM 0 HG1 THR A 17 -3.251 -0.231 10.888 1.00 0.19 H new ATOM 0 HG21 THR A 17 -2.384 -2.271 9.914 1.00 0.20 H new ATOM 0 HG22 THR A 17 -2.140 -2.260 8.151 1.00 0.20 H new ATOM 0 HG23 THR A 17 -1.073 -1.300 9.204 1.00 0.20 H new ATOM 282 N THR A 18 -4.736 1.278 6.944 1.00 0.13 N ATOM 283 CA THR A 18 -5.734 2.365 6.737 1.00 0.16 C ATOM 284 C THR A 18 -7.121 1.752 6.522 1.00 0.14 C ATOM 285 O THR A 18 -7.251 0.587 6.200 1.00 0.12 O ATOM 286 CB THR A 18 -5.330 3.192 5.508 1.00 0.19 C ATOM 287 OG1 THR A 18 -6.086 4.394 5.483 1.00 0.23 O ATOM 288 CG2 THR A 18 -5.596 2.398 4.219 1.00 0.18 C ATOM 0 H THR A 18 -5.001 0.365 6.574 1.00 0.13 H new ATOM 0 HA THR A 18 -5.764 3.012 7.614 1.00 0.16 H new ATOM 0 HB THR A 18 -4.266 3.421 5.569 1.00 0.19 H new ATOM 0 HG1 THR A 18 -5.830 4.926 4.701 1.00 0.23 H new ATOM 0 HG21 THR A 18 -5.305 2.997 3.356 1.00 0.18 H new ATOM 0 HG22 THR A 18 -5.015 1.476 4.233 1.00 0.18 H new ATOM 0 HG23 THR A 18 -6.657 2.157 4.152 1.00 0.18 H new ATOM 296 N GLU A 19 -8.156 2.534 6.690 1.00 0.17 N ATOM 297 CA GLU A 19 -9.546 2.022 6.495 1.00 0.19 C ATOM 298 C GLU A 19 -10.095 2.573 5.178 1.00 0.20 C ATOM 299 O GLU A 19 -9.940 3.737 4.871 1.00 0.28 O ATOM 300 CB GLU A 19 -10.427 2.503 7.651 1.00 0.27 C ATOM 301 CG GLU A 19 -10.022 1.787 8.945 1.00 1.13 C ATOM 302 CD GLU A 19 -8.706 2.368 9.469 1.00 1.66 C ATOM 303 OE1 GLU A 19 -8.273 3.380 8.944 1.00 2.16 O ATOM 304 OE2 GLU A 19 -8.150 1.786 10.387 1.00 2.22 O ATOM 0 H GLU A 19 -8.097 3.517 6.957 1.00 0.17 H new ATOM 0 HA GLU A 19 -9.542 0.932 6.469 1.00 0.19 H new ATOM 0 HB2 GLU A 19 -10.325 3.581 7.774 1.00 0.27 H new ATOM 0 HB3 GLU A 19 -11.475 2.305 7.428 1.00 0.27 H new ATOM 0 HG2 GLU A 19 -10.805 1.901 9.695 1.00 1.13 H new ATOM 0 HG3 GLU A 19 -9.911 0.718 8.761 1.00 1.13 H new ATOM 311 N ALA A 20 -10.734 1.746 4.394 1.00 0.20 N ATOM 312 CA ALA A 20 -11.289 2.227 3.095 1.00 0.24 C ATOM 313 C ALA A 20 -12.535 1.403 2.745 1.00 0.28 C ATOM 314 O ALA A 20 -12.626 0.231 3.053 1.00 0.39 O ATOM 315 CB ALA A 20 -10.207 2.075 2.000 1.00 0.25 C ATOM 0 H ALA A 20 -10.896 0.759 4.596 1.00 0.20 H new ATOM 0 HA ALA A 20 -11.573 3.277 3.167 1.00 0.24 H new ATOM 0 HB1 ALA A 20 -10.603 2.424 1.046 1.00 0.25 H new ATOM 0 HB2 ALA A 20 -9.332 2.667 2.268 1.00 0.25 H new ATOM 0 HB3 ALA A 20 -9.922 1.026 1.913 1.00 0.25 H new ATOM 321 N VAL A 21 -13.494 2.016 2.109 1.00 0.27 N ATOM 322 CA VAL A 21 -14.738 1.284 1.740 1.00 0.33 C ATOM 323 C VAL A 21 -14.393 0.130 0.800 1.00 0.29 C ATOM 324 O VAL A 21 -15.060 -0.885 0.779 1.00 0.38 O ATOM 325 CB VAL A 21 -15.707 2.241 1.039 1.00 0.39 C ATOM 326 CG1 VAL A 21 -16.134 3.342 2.012 1.00 0.48 C ATOM 327 CG2 VAL A 21 -15.014 2.869 -0.171 1.00 0.55 C ATOM 0 H VAL A 21 -13.470 2.996 1.828 1.00 0.27 H new ATOM 0 HA VAL A 21 -15.206 0.890 2.642 1.00 0.33 H new ATOM 0 HB VAL A 21 -16.587 1.689 0.709 1.00 0.39 H new ATOM 0 HG11 VAL A 21 -16.823 4.022 1.512 1.00 0.48 H new ATOM 0 HG12 VAL A 21 -16.628 2.894 2.874 1.00 0.48 H new ATOM 0 HG13 VAL A 21 -15.255 3.895 2.344 1.00 0.48 H new ATOM 0 HG21 VAL A 21 -15.702 3.550 -0.671 1.00 0.55 H new ATOM 0 HG22 VAL A 21 -14.134 3.420 0.159 1.00 0.55 H new ATOM 0 HG23 VAL A 21 -14.712 2.085 -0.865 1.00 0.55 H new ATOM 337 N ASP A 22 -13.361 0.275 0.015 1.00 0.23 N ATOM 338 CA ASP A 22 -12.989 -0.821 -0.921 1.00 0.24 C ATOM 339 C ASP A 22 -11.527 -0.663 -1.340 1.00 0.20 C ATOM 340 O ASP A 22 -10.854 0.277 -0.959 1.00 0.26 O ATOM 341 CB ASP A 22 -13.889 -0.763 -2.159 1.00 0.27 C ATOM 342 CG ASP A 22 -13.594 0.515 -2.947 1.00 0.40 C ATOM 343 OD1 ASP A 22 -12.892 1.363 -2.423 1.00 1.16 O ATOM 344 OD2 ASP A 22 -14.080 0.624 -4.061 1.00 0.98 O ATOM 0 H ASP A 22 -12.763 1.100 -0.018 1.00 0.23 H new ATOM 0 HA ASP A 22 -13.119 -1.782 -0.424 1.00 0.24 H new ATOM 0 HB2 ASP A 22 -13.718 -1.637 -2.787 1.00 0.27 H new ATOM 0 HB3 ASP A 22 -14.937 -0.785 -1.861 1.00 0.27 H new ATOM 349 N ALA A 23 -11.027 -1.583 -2.113 1.00 0.19 N ATOM 350 CA ALA A 23 -9.608 -1.503 -2.548 1.00 0.18 C ATOM 351 C ALA A 23 -9.416 -0.320 -3.498 1.00 0.19 C ATOM 352 O ALA A 23 -8.383 0.317 -3.499 1.00 0.26 O ATOM 353 CB ALA A 23 -9.224 -2.797 -3.265 1.00 0.23 C ATOM 0 H ALA A 23 -11.542 -2.390 -2.464 1.00 0.19 H new ATOM 0 HA ALA A 23 -8.974 -1.364 -1.673 1.00 0.18 H new ATOM 0 HB1 ALA A 23 -8.184 -2.741 -3.585 1.00 0.23 H new ATOM 0 HB2 ALA A 23 -9.350 -3.640 -2.586 1.00 0.23 H new ATOM 0 HB3 ALA A 23 -9.865 -2.934 -4.136 1.00 0.23 H new ATOM 359 N ALA A 24 -10.387 -0.025 -4.320 1.00 0.22 N ATOM 360 CA ALA A 24 -10.239 1.108 -5.276 1.00 0.24 C ATOM 361 C ALA A 24 -9.817 2.375 -4.534 1.00 0.22 C ATOM 362 O ALA A 24 -8.997 3.131 -5.018 1.00 0.27 O ATOM 363 CB ALA A 24 -11.570 1.355 -5.986 1.00 0.29 C ATOM 0 H ALA A 24 -11.277 -0.521 -4.370 1.00 0.22 H new ATOM 0 HA ALA A 24 -9.473 0.854 -6.008 1.00 0.24 H new ATOM 0 HB1 ALA A 24 -11.461 2.184 -6.685 1.00 0.29 H new ATOM 0 HB2 ALA A 24 -11.864 0.458 -6.530 1.00 0.29 H new ATOM 0 HB3 ALA A 24 -12.335 1.600 -5.249 1.00 0.29 H new ATOM 369 N THR A 25 -10.340 2.625 -3.358 1.00 0.20 N ATOM 370 CA THR A 25 -9.934 3.837 -2.598 1.00 0.21 C ATOM 371 C THR A 25 -8.546 3.625 -2.005 1.00 0.17 C ATOM 372 O THR A 25 -7.769 4.549 -1.868 1.00 0.23 O ATOM 373 CB THR A 25 -10.944 4.126 -1.490 1.00 0.25 C ATOM 374 OG1 THR A 25 -11.166 2.946 -0.731 1.00 0.44 O ATOM 375 CG2 THR A 25 -12.258 4.598 -2.115 1.00 0.36 C ATOM 0 H THR A 25 -11.033 2.037 -2.895 1.00 0.20 H new ATOM 0 HA THR A 25 -9.907 4.692 -3.273 1.00 0.21 H new ATOM 0 HB THR A 25 -10.557 4.905 -0.833 1.00 0.25 H new ATOM 0 HG1 THR A 25 -11.825 2.383 -1.187 1.00 0.44 H new ATOM 0 HG21 THR A 25 -12.982 4.805 -1.327 1.00 0.36 H new ATOM 0 HG22 THR A 25 -12.081 5.505 -2.693 1.00 0.36 H new ATOM 0 HG23 THR A 25 -12.649 3.820 -2.771 1.00 0.36 H new ATOM 383 N ALA A 26 -8.220 2.406 -1.657 1.00 0.12 N ATOM 384 CA ALA A 26 -6.877 2.131 -1.082 1.00 0.12 C ATOM 385 C ALA A 26 -5.816 2.465 -2.127 1.00 0.13 C ATOM 386 O ALA A 26 -4.792 3.046 -1.830 1.00 0.18 O ATOM 387 CB ALA A 26 -6.792 0.653 -0.703 1.00 0.12 C ATOM 0 H ALA A 26 -8.828 1.592 -1.748 1.00 0.12 H new ATOM 0 HA ALA A 26 -6.712 2.739 -0.193 1.00 0.12 H new ATOM 0 HB1 ALA A 26 -5.810 0.442 -0.280 1.00 0.12 H new ATOM 0 HB2 ALA A 26 -7.562 0.421 0.033 1.00 0.12 H new ATOM 0 HB3 ALA A 26 -6.944 0.040 -1.592 1.00 0.12 H new ATOM 393 N GLU A 27 -6.052 2.089 -3.342 1.00 0.13 N ATOM 394 CA GLU A 27 -5.035 2.381 -4.390 1.00 0.17 C ATOM 395 C GLU A 27 -4.774 3.885 -4.424 1.00 0.18 C ATOM 396 O GLU A 27 -3.645 4.334 -4.404 1.00 0.27 O ATOM 397 CB GLU A 27 -5.567 1.925 -5.750 1.00 0.21 C ATOM 398 CG GLU A 27 -5.674 0.400 -5.770 1.00 0.30 C ATOM 399 CD GLU A 27 -6.207 -0.059 -7.128 1.00 0.31 C ATOM 400 OE1 GLU A 27 -6.624 0.791 -7.898 1.00 1.06 O ATOM 401 OE2 GLU A 27 -6.197 -1.254 -7.372 1.00 1.03 O ATOM 0 H GLU A 27 -6.889 1.599 -3.659 1.00 0.13 H new ATOM 0 HA GLU A 27 -4.109 1.852 -4.166 1.00 0.17 H new ATOM 0 HB2 GLU A 27 -6.543 2.371 -5.939 1.00 0.21 H new ATOM 0 HB3 GLU A 27 -4.903 2.264 -6.545 1.00 0.21 H new ATOM 0 HG2 GLU A 27 -4.697 -0.046 -5.582 1.00 0.30 H new ATOM 0 HG3 GLU A 27 -6.337 0.061 -4.974 1.00 0.30 H new ATOM 408 N LYS A 28 -5.816 4.664 -4.479 1.00 0.17 N ATOM 409 CA LYS A 28 -5.662 6.143 -4.516 1.00 0.21 C ATOM 410 C LYS A 28 -5.011 6.656 -3.225 1.00 0.19 C ATOM 411 O LYS A 28 -4.150 7.512 -3.253 1.00 0.23 O ATOM 412 CB LYS A 28 -7.052 6.764 -4.672 1.00 0.28 C ATOM 413 CG LYS A 28 -6.956 8.292 -4.716 1.00 1.25 C ATOM 414 CD LYS A 28 -8.359 8.878 -4.926 1.00 1.32 C ATOM 415 CE LYS A 28 -8.370 10.353 -4.525 1.00 1.98 C ATOM 416 NZ LYS A 28 -7.380 11.104 -5.347 1.00 2.67 N ATOM 0 H LYS A 28 -6.781 4.334 -4.500 1.00 0.17 H new ATOM 0 HA LYS A 28 -5.020 6.421 -5.352 1.00 0.21 H new ATOM 0 HB2 LYS A 28 -7.520 6.397 -5.585 1.00 0.28 H new ATOM 0 HB3 LYS A 28 -7.689 6.458 -3.842 1.00 0.28 H new ATOM 0 HG2 LYS A 28 -6.526 8.669 -3.788 1.00 1.25 H new ATOM 0 HG3 LYS A 28 -6.294 8.604 -5.523 1.00 1.25 H new ATOM 0 HD2 LYS A 28 -8.654 8.773 -5.970 1.00 1.32 H new ATOM 0 HD3 LYS A 28 -9.087 8.325 -4.332 1.00 1.32 H new ATOM 0 HE2 LYS A 28 -9.367 10.771 -4.667 1.00 1.98 H new ATOM 0 HE3 LYS A 28 -8.130 10.454 -3.467 1.00 1.98 H new ATOM 0 HZ1 LYS A 28 -7.550 12.125 -5.248 1.00 2.67 H new ATOM 0 HZ2 LYS A 28 -6.418 10.880 -5.022 1.00 2.67 H new ATOM 0 HZ3 LYS A 28 -7.480 10.831 -6.346 1.00 2.67 H new ATOM 430 N VAL A 29 -5.436 6.166 -2.092 1.00 0.18 N ATOM 431 CA VAL A 29 -4.861 6.660 -0.805 1.00 0.18 C ATOM 432 C VAL A 29 -3.404 6.211 -0.651 1.00 0.15 C ATOM 433 O VAL A 29 -2.526 7.009 -0.389 1.00 0.18 O ATOM 434 CB VAL A 29 -5.693 6.109 0.359 1.00 0.18 C ATOM 435 CG1 VAL A 29 -4.999 6.416 1.691 1.00 0.20 C ATOM 436 CG2 VAL A 29 -7.077 6.761 0.343 1.00 0.23 C ATOM 0 H VAL A 29 -6.154 5.447 -2.000 1.00 0.18 H new ATOM 0 HA VAL A 29 -4.887 7.750 -0.803 1.00 0.18 H new ATOM 0 HB VAL A 29 -5.792 5.029 0.250 1.00 0.18 H new ATOM 0 HG11 VAL A 29 -5.597 6.021 2.512 1.00 0.20 H new ATOM 0 HG12 VAL A 29 -4.013 5.951 1.703 1.00 0.20 H new ATOM 0 HG13 VAL A 29 -4.893 7.495 1.806 1.00 0.20 H new ATOM 0 HG21 VAL A 29 -7.672 6.372 1.169 1.00 0.23 H new ATOM 0 HG22 VAL A 29 -6.972 7.841 0.449 1.00 0.23 H new ATOM 0 HG23 VAL A 29 -7.575 6.535 -0.600 1.00 0.23 H new ATOM 446 N PHE A 30 -3.141 4.944 -0.790 1.00 0.10 N ATOM 447 CA PHE A 30 -1.740 4.466 -0.624 1.00 0.09 C ATOM 448 C PHE A 30 -0.838 5.117 -1.675 1.00 0.10 C ATOM 449 O PHE A 30 0.296 5.459 -1.399 1.00 0.15 O ATOM 450 CB PHE A 30 -1.663 2.935 -0.765 1.00 0.10 C ATOM 451 CG PHE A 30 -2.164 2.240 0.495 1.00 0.09 C ATOM 452 CD1 PHE A 30 -1.615 2.541 1.758 1.00 0.09 C ATOM 453 CD2 PHE A 30 -3.179 1.276 0.398 1.00 0.10 C ATOM 454 CE1 PHE A 30 -2.085 1.883 2.901 1.00 0.10 C ATOM 455 CE2 PHE A 30 -3.642 0.622 1.547 1.00 0.10 C ATOM 456 CZ PHE A 30 -3.095 0.926 2.795 1.00 0.10 C ATOM 0 H PHE A 30 -3.828 4.223 -1.010 1.00 0.10 H new ATOM 0 HA PHE A 30 -1.402 4.745 0.374 1.00 0.09 H new ATOM 0 HB2 PHE A 30 -2.258 2.616 -1.621 1.00 0.10 H new ATOM 0 HB3 PHE A 30 -0.634 2.637 -0.963 1.00 0.10 H new ATOM 0 HD1 PHE A 30 -0.832 3.279 1.844 1.00 0.09 H new ATOM 0 HD2 PHE A 30 -3.605 1.038 -0.566 1.00 0.10 H new ATOM 0 HE1 PHE A 30 -1.664 2.117 3.868 1.00 0.10 H new ATOM 0 HE2 PHE A 30 -4.424 -0.119 1.467 1.00 0.10 H new ATOM 0 HZ PHE A 30 -3.454 0.420 3.679 1.00 0.10 H new ATOM 466 N LYS A 31 -1.317 5.294 -2.872 1.00 0.10 N ATOM 467 CA LYS A 31 -0.459 5.922 -3.914 1.00 0.12 C ATOM 468 C LYS A 31 -0.075 7.337 -3.479 1.00 0.13 C ATOM 469 O LYS A 31 1.060 7.747 -3.622 1.00 0.16 O ATOM 470 CB LYS A 31 -1.206 5.973 -5.251 1.00 0.13 C ATOM 471 CG LYS A 31 -0.288 6.558 -6.330 1.00 0.21 C ATOM 472 CD LYS A 31 -1.029 6.611 -7.666 1.00 0.67 C ATOM 473 CE LYS A 31 -0.117 7.235 -8.722 1.00 1.32 C ATOM 474 NZ LYS A 31 0.282 8.603 -8.283 1.00 2.07 N ATOM 0 H LYS A 31 -2.256 5.034 -3.173 1.00 0.10 H new ATOM 0 HA LYS A 31 0.445 5.325 -4.038 1.00 0.12 H new ATOM 0 HB2 LYS A 31 -1.529 4.972 -5.537 1.00 0.13 H new ATOM 0 HB3 LYS A 31 -2.105 6.582 -5.154 1.00 0.13 H new ATOM 0 HG2 LYS A 31 0.035 7.559 -6.043 1.00 0.21 H new ATOM 0 HG3 LYS A 31 0.611 5.948 -6.426 1.00 0.21 H new ATOM 0 HD2 LYS A 31 -1.325 5.607 -7.971 1.00 0.67 H new ATOM 0 HD3 LYS A 31 -1.943 7.196 -7.566 1.00 0.67 H new ATOM 0 HE2 LYS A 31 0.768 6.615 -8.867 1.00 1.32 H new ATOM 0 HE3 LYS A 31 -0.633 7.284 -9.681 1.00 1.32 H new ATOM 0 HZ1 LYS A 31 0.555 9.168 -9.112 1.00 2.07 H new ATOM 0 HZ2 LYS A 31 -0.518 9.060 -7.801 1.00 2.07 H new ATOM 0 HZ3 LYS A 31 1.088 8.536 -7.629 1.00 2.07 H new ATOM 488 N GLN A 32 -1.000 8.093 -2.949 1.00 0.13 N ATOM 489 CA GLN A 32 -0.660 9.474 -2.512 1.00 0.16 C ATOM 490 C GLN A 32 0.270 9.400 -1.303 1.00 0.16 C ATOM 491 O GLN A 32 1.255 10.107 -1.216 1.00 0.19 O ATOM 492 CB GLN A 32 -1.942 10.219 -2.136 1.00 0.19 C ATOM 493 CG GLN A 32 -1.602 11.661 -1.750 1.00 0.28 C ATOM 494 CD GLN A 32 -2.889 12.422 -1.427 1.00 1.02 C ATOM 495 OE1 GLN A 32 -3.770 11.900 -0.772 1.00 1.84 O ATOM 496 NE2 GLN A 32 -3.035 13.643 -1.862 1.00 1.77 N ATOM 0 H GLN A 32 -1.970 7.814 -2.801 1.00 0.13 H new ATOM 0 HA GLN A 32 -0.162 10.007 -3.322 1.00 0.16 H new ATOM 0 HB2 GLN A 32 -2.639 10.211 -2.974 1.00 0.19 H new ATOM 0 HB3 GLN A 32 -2.437 9.716 -1.305 1.00 0.19 H new ATOM 0 HG2 GLN A 32 -0.936 11.670 -0.887 1.00 0.28 H new ATOM 0 HG3 GLN A 32 -1.072 12.152 -2.567 1.00 0.28 H new ATOM 0 HE21 GLN A 32 -2.295 14.080 -2.412 1.00 1.77 H new ATOM 0 HE22 GLN A 32 -3.889 14.160 -1.653 1.00 1.77 H new ATOM 505 N TYR A 33 -0.031 8.538 -0.369 1.00 0.14 N ATOM 506 CA TYR A 33 0.838 8.408 0.830 1.00 0.15 C ATOM 507 C TYR A 33 2.239 8.006 0.379 1.00 0.16 C ATOM 508 O TYR A 33 3.229 8.582 0.786 1.00 0.19 O ATOM 509 CB TYR A 33 0.276 7.329 1.760 1.00 0.17 C ATOM 510 CG TYR A 33 1.136 7.230 2.997 1.00 0.19 C ATOM 511 CD1 TYR A 33 2.259 6.394 3.006 1.00 0.22 C ATOM 512 CD2 TYR A 33 0.804 7.970 4.138 1.00 0.21 C ATOM 513 CE1 TYR A 33 3.050 6.299 4.158 1.00 0.25 C ATOM 514 CE2 TYR A 33 1.595 7.875 5.289 1.00 0.24 C ATOM 515 CZ TYR A 33 2.718 7.039 5.299 1.00 0.26 C ATOM 516 OH TYR A 33 3.496 6.943 6.434 1.00 0.30 O ATOM 0 H TYR A 33 -0.842 7.919 -0.387 1.00 0.14 H new ATOM 0 HA TYR A 33 0.874 9.358 1.364 1.00 0.15 H new ATOM 0 HB2 TYR A 33 -0.750 7.571 2.036 1.00 0.17 H new ATOM 0 HB3 TYR A 33 0.249 6.369 1.245 1.00 0.17 H new ATOM 0 HD1 TYR A 33 2.515 5.823 2.126 1.00 0.22 H new ATOM 0 HD2 TYR A 33 -0.063 8.614 4.130 1.00 0.21 H new ATOM 0 HE1 TYR A 33 3.917 5.654 4.166 1.00 0.25 H new ATOM 0 HE2 TYR A 33 1.339 8.446 6.169 1.00 0.24 H new ATOM 0 HH TYR A 33 3.127 7.522 7.133 1.00 0.30 H new ATOM 526 N ALA A 34 2.326 7.022 -0.471 1.00 0.15 N ATOM 527 CA ALA A 34 3.655 6.575 -0.968 1.00 0.18 C ATOM 528 C ALA A 34 4.313 7.721 -1.742 1.00 0.20 C ATOM 529 O ALA A 34 5.498 7.963 -1.628 1.00 0.25 O ATOM 530 CB ALA A 34 3.453 5.365 -1.886 1.00 0.20 C ATOM 0 H ALA A 34 1.529 6.506 -0.844 1.00 0.15 H new ATOM 0 HA ALA A 34 4.299 6.295 -0.135 1.00 0.18 H new ATOM 0 HB1 ALA A 34 4.419 5.026 -2.259 1.00 0.20 H new ATOM 0 HB2 ALA A 34 2.976 4.560 -1.327 1.00 0.20 H new ATOM 0 HB3 ALA A 34 2.819 5.648 -2.726 1.00 0.20 H new ATOM 536 N ASN A 35 3.549 8.426 -2.530 1.00 0.20 N ATOM 537 CA ASN A 35 4.126 9.554 -3.310 1.00 0.25 C ATOM 538 C ASN A 35 4.711 10.566 -2.328 1.00 0.26 C ATOM 539 O ASN A 35 5.786 11.098 -2.525 1.00 0.33 O ATOM 540 CB ASN A 35 3.017 10.215 -4.129 1.00 0.29 C ATOM 541 CG ASN A 35 3.603 11.330 -4.996 1.00 0.48 C ATOM 542 OD1 ASN A 35 4.759 11.679 -4.860 1.00 1.11 O ATOM 543 ND2 ASN A 35 2.846 11.907 -5.889 1.00 1.23 N ATOM 0 H ASN A 35 2.550 8.269 -2.667 1.00 0.20 H new ATOM 0 HA ASN A 35 4.904 9.195 -3.983 1.00 0.25 H new ATOM 0 HB2 ASN A 35 2.527 9.473 -4.759 1.00 0.29 H new ATOM 0 HB3 ASN A 35 2.255 10.622 -3.464 1.00 0.29 H new ATOM 0 HD21 ASN A 35 3.225 12.652 -6.474 1.00 1.23 H new ATOM 0 HD22 ASN A 35 1.876 11.613 -6.002 1.00 1.23 H new ATOM 550 N ASP A 36 4.009 10.820 -1.264 1.00 0.26 N ATOM 551 CA ASP A 36 4.512 11.781 -0.248 1.00 0.30 C ATOM 552 C ASP A 36 5.772 11.207 0.399 1.00 0.32 C ATOM 553 O ASP A 36 6.553 11.919 0.999 1.00 0.45 O ATOM 554 CB ASP A 36 3.446 11.990 0.829 1.00 0.38 C ATOM 555 CG ASP A 36 2.268 12.766 0.239 1.00 0.58 C ATOM 556 OD1 ASP A 36 2.512 13.706 -0.498 1.00 1.29 O ATOM 557 OD2 ASP A 36 1.141 12.404 0.533 1.00 1.19 O ATOM 0 H ASP A 36 3.103 10.401 -1.052 1.00 0.26 H new ATOM 0 HA ASP A 36 4.739 12.734 -0.726 1.00 0.30 H new ATOM 0 HB2 ASP A 36 3.106 11.027 1.211 1.00 0.38 H new ATOM 0 HB3 ASP A 36 3.869 12.536 1.673 1.00 0.38 H new ATOM 562 N ASN A 37 5.970 9.916 0.299 1.00 0.33 N ATOM 563 CA ASN A 37 7.167 9.280 0.925 1.00 0.40 C ATOM 564 C ASN A 37 8.291 9.151 -0.108 1.00 0.42 C ATOM 565 O ASN A 37 9.333 8.592 0.171 1.00 0.59 O ATOM 566 CB ASN A 37 6.788 7.879 1.412 1.00 0.43 C ATOM 567 CG ASN A 37 5.658 7.978 2.437 1.00 0.48 C ATOM 568 OD1 ASN A 37 4.628 7.351 2.283 1.00 0.64 O ATOM 569 ND2 ASN A 37 5.805 8.741 3.483 1.00 0.59 N ATOM 0 H ASN A 37 5.349 9.273 -0.193 1.00 0.33 H new ATOM 0 HA ASN A 37 7.506 9.896 1.758 1.00 0.40 H new ATOM 0 HB2 ASN A 37 6.475 7.263 0.569 1.00 0.43 H new ATOM 0 HB3 ASN A 37 7.655 7.392 1.858 1.00 0.43 H new ATOM 0 HD21 ASN A 37 5.056 8.812 4.172 1.00 0.59 H new ATOM 0 HD22 ASN A 37 6.669 9.267 3.613 1.00 0.59 H new ATOM 576 N GLY A 38 8.101 9.662 -1.295 1.00 0.32 N ATOM 577 CA GLY A 38 9.175 9.558 -2.324 1.00 0.38 C ATOM 578 C GLY A 38 9.302 8.111 -2.807 1.00 0.39 C ATOM 579 O GLY A 38 10.378 7.660 -3.147 1.00 0.72 O ATOM 0 H GLY A 38 7.254 10.144 -1.595 1.00 0.32 H new ATOM 0 HA2 GLY A 38 8.947 10.212 -3.166 1.00 0.38 H new ATOM 0 HA3 GLY A 38 10.124 9.895 -1.906 1.00 0.38 H new ATOM 583 N VAL A 39 8.214 7.379 -2.851 1.00 0.24 N ATOM 584 CA VAL A 39 8.256 5.958 -3.322 1.00 0.22 C ATOM 585 C VAL A 39 7.549 5.863 -4.676 1.00 0.25 C ATOM 586 O VAL A 39 6.398 6.224 -4.807 1.00 0.40 O ATOM 587 CB VAL A 39 7.519 5.082 -2.307 1.00 0.23 C ATOM 588 CG1 VAL A 39 7.475 3.634 -2.801 1.00 0.26 C ATOM 589 CG2 VAL A 39 8.246 5.141 -0.961 1.00 0.32 C ATOM 0 H VAL A 39 7.289 7.710 -2.578 1.00 0.24 H new ATOM 0 HA VAL A 39 9.289 5.624 -3.421 1.00 0.22 H new ATOM 0 HB VAL A 39 6.500 5.450 -2.189 1.00 0.23 H new ATOM 0 HG11 VAL A 39 6.949 3.017 -2.073 1.00 0.26 H new ATOM 0 HG12 VAL A 39 6.953 3.591 -3.757 1.00 0.26 H new ATOM 0 HG13 VAL A 39 8.492 3.261 -2.925 1.00 0.26 H new ATOM 0 HG21 VAL A 39 7.722 4.517 -0.237 1.00 0.32 H new ATOM 0 HG22 VAL A 39 9.266 4.777 -1.082 1.00 0.32 H new ATOM 0 HG23 VAL A 39 8.268 6.171 -0.604 1.00 0.32 H new ATOM 599 N ASP A 40 8.223 5.381 -5.691 1.00 0.27 N ATOM 600 CA ASP A 40 7.572 5.274 -7.033 1.00 0.29 C ATOM 601 C ASP A 40 8.141 4.083 -7.811 1.00 0.26 C ATOM 602 O ASP A 40 9.198 4.169 -8.405 1.00 0.36 O ATOM 603 CB ASP A 40 7.827 6.560 -7.820 1.00 0.39 C ATOM 604 CG ASP A 40 9.332 6.766 -7.992 1.00 0.66 C ATOM 605 OD1 ASP A 40 10.080 6.204 -7.209 1.00 1.33 O ATOM 606 OD2 ASP A 40 9.712 7.484 -8.902 1.00 1.21 O ATOM 0 H ASP A 40 9.190 5.059 -5.649 1.00 0.27 H new ATOM 0 HA ASP A 40 6.501 5.125 -6.895 1.00 0.29 H new ATOM 0 HB2 ASP A 40 7.344 6.503 -8.795 1.00 0.39 H new ATOM 0 HB3 ASP A 40 7.391 7.411 -7.297 1.00 0.39 H new ATOM 611 N GLY A 41 7.465 2.961 -7.793 1.00 0.20 N ATOM 612 CA GLY A 41 8.007 1.767 -8.516 1.00 0.22 C ATOM 613 C GLY A 41 6.887 0.799 -8.912 1.00 0.18 C ATOM 614 O GLY A 41 5.902 1.193 -9.504 1.00 0.26 O ATOM 0 H GLY A 41 6.574 2.820 -7.317 1.00 0.20 H new ATOM 0 HA2 GLY A 41 8.542 2.092 -9.408 1.00 0.22 H new ATOM 0 HA3 GLY A 41 8.728 1.252 -7.882 1.00 0.22 H new ATOM 618 N GLU A 42 7.037 -0.472 -8.622 1.00 0.13 N ATOM 619 CA GLU A 42 5.993 -1.466 -9.023 1.00 0.15 C ATOM 620 C GLU A 42 5.007 -1.689 -7.880 1.00 0.14 C ATOM 621 O GLU A 42 5.389 -1.891 -6.743 1.00 0.18 O ATOM 622 CB GLU A 42 6.664 -2.797 -9.363 1.00 0.21 C ATOM 623 CG GLU A 42 7.648 -2.603 -10.520 1.00 0.31 C ATOM 624 CD GLU A 42 6.890 -2.168 -11.776 1.00 1.28 C ATOM 625 OE1 GLU A 42 5.699 -2.420 -11.842 1.00 1.98 O ATOM 626 OE2 GLU A 42 7.516 -1.590 -12.650 1.00 2.07 O ATOM 0 H GLU A 42 7.837 -0.863 -8.125 1.00 0.13 H new ATOM 0 HA GLU A 42 5.457 -1.081 -9.891 1.00 0.15 H new ATOM 0 HB2 GLU A 42 7.188 -3.184 -8.489 1.00 0.21 H new ATOM 0 HB3 GLU A 42 5.910 -3.536 -9.635 1.00 0.21 H new ATOM 0 HG2 GLU A 42 8.392 -1.852 -10.255 1.00 0.31 H new ATOM 0 HG3 GLU A 42 8.186 -3.531 -10.712 1.00 0.31 H new ATOM 633 N TRP A 43 3.738 -1.651 -8.183 1.00 0.13 N ATOM 634 CA TRP A 43 2.690 -1.857 -7.137 1.00 0.11 C ATOM 635 C TRP A 43 2.025 -3.223 -7.315 1.00 0.11 C ATOM 636 O TRP A 43 1.727 -3.644 -8.415 1.00 0.13 O ATOM 637 CB TRP A 43 1.627 -0.768 -7.288 1.00 0.12 C ATOM 638 CG TRP A 43 2.141 0.517 -6.736 1.00 0.12 C ATOM 639 CD1 TRP A 43 2.954 1.380 -7.386 1.00 0.13 C ATOM 640 CD2 TRP A 43 1.882 1.095 -5.432 1.00 0.12 C ATOM 641 NE1 TRP A 43 3.209 2.458 -6.557 1.00 0.13 N ATOM 642 CE2 TRP A 43 2.568 2.326 -5.340 1.00 0.12 C ATOM 643 CE3 TRP A 43 1.122 0.671 -4.328 1.00 0.11 C ATOM 644 CZ2 TRP A 43 2.501 3.111 -4.192 1.00 0.12 C ATOM 645 CZ3 TRP A 43 1.051 1.458 -3.170 1.00 0.11 C ATOM 646 CH2 TRP A 43 1.739 2.676 -3.101 1.00 0.12 C ATOM 0 H TRP A 43 3.376 -1.484 -9.122 1.00 0.13 H new ATOM 0 HA TRP A 43 3.152 -1.811 -6.151 1.00 0.11 H new ATOM 0 HB2 TRP A 43 1.366 -0.645 -8.339 1.00 0.12 H new ATOM 0 HB3 TRP A 43 0.716 -1.061 -6.766 1.00 0.12 H new ATOM 0 HD1 TRP A 43 3.340 1.250 -8.386 1.00 0.13 H new ATOM 0 HE1 TRP A 43 3.797 3.251 -6.812 1.00 0.13 H new ATOM 0 HE3 TRP A 43 0.589 -0.267 -4.372 1.00 0.11 H new ATOM 0 HZ2 TRP A 43 3.033 4.049 -4.143 1.00 0.12 H new ATOM 0 HZ3 TRP A 43 0.463 1.124 -2.328 1.00 0.11 H new ATOM 0 HH2 TRP A 43 1.682 3.279 -2.207 1.00 0.12 H new ATOM 657 N THR A 44 1.763 -3.905 -6.230 1.00 0.10 N ATOM 658 CA THR A 44 1.083 -5.236 -6.303 1.00 0.10 C ATOM 659 C THR A 44 0.024 -5.289 -5.201 1.00 0.11 C ATOM 660 O THR A 44 0.156 -4.648 -4.178 1.00 0.22 O ATOM 661 CB THR A 44 2.103 -6.361 -6.099 1.00 0.12 C ATOM 662 OG1 THR A 44 2.749 -6.198 -4.845 1.00 0.22 O ATOM 663 CG2 THR A 44 3.139 -6.324 -7.223 1.00 0.22 C ATOM 0 H THR A 44 1.993 -3.594 -5.286 1.00 0.10 H new ATOM 0 HA THR A 44 0.620 -5.367 -7.281 1.00 0.10 H new ATOM 0 HB THR A 44 1.589 -7.322 -6.115 1.00 0.12 H new ATOM 0 HG1 THR A 44 3.018 -5.262 -4.735 1.00 0.22 H new ATOM 0 HG21 THR A 44 3.864 -7.125 -7.076 1.00 0.22 H new ATOM 0 HG22 THR A 44 2.640 -6.458 -8.183 1.00 0.22 H new ATOM 0 HG23 THR A 44 3.653 -5.363 -7.212 1.00 0.22 H new ATOM 671 N TYR A 45 -1.043 -6.023 -5.412 1.00 0.09 N ATOM 672 CA TYR A 45 -2.137 -6.089 -4.387 1.00 0.09 C ATOM 673 C TYR A 45 -2.583 -7.537 -4.166 1.00 0.10 C ATOM 674 O TYR A 45 -2.785 -8.290 -5.099 1.00 0.10 O ATOM 675 CB TYR A 45 -3.324 -5.250 -4.886 1.00 0.10 C ATOM 676 CG TYR A 45 -4.544 -5.497 -4.022 1.00 0.10 C ATOM 677 CD1 TYR A 45 -4.584 -5.015 -2.708 1.00 0.10 C ATOM 678 CD2 TYR A 45 -5.635 -6.210 -4.537 1.00 0.10 C ATOM 679 CE1 TYR A 45 -5.712 -5.246 -1.911 1.00 0.11 C ATOM 680 CE2 TYR A 45 -6.763 -6.441 -3.740 1.00 0.11 C ATOM 681 CZ TYR A 45 -6.801 -5.958 -2.427 1.00 0.11 C ATOM 682 OH TYR A 45 -7.913 -6.185 -1.642 1.00 0.12 O ATOM 0 H TYR A 45 -1.205 -6.581 -6.251 1.00 0.09 H new ATOM 0 HA TYR A 45 -1.769 -5.698 -3.438 1.00 0.09 H new ATOM 0 HB2 TYR A 45 -3.064 -4.192 -4.865 1.00 0.10 H new ATOM 0 HB3 TYR A 45 -3.547 -5.503 -5.922 1.00 0.10 H new ATOM 0 HD1 TYR A 45 -3.745 -4.465 -2.309 1.00 0.10 H new ATOM 0 HD2 TYR A 45 -5.606 -6.582 -5.550 1.00 0.10 H new ATOM 0 HE1 TYR A 45 -5.742 -4.874 -0.897 1.00 0.11 H new ATOM 0 HE2 TYR A 45 -7.603 -6.991 -4.138 1.00 0.11 H new ATOM 0 HH TYR A 45 -8.577 -6.693 -2.154 1.00 0.12 H new ATOM 692 N ASP A 46 -2.760 -7.914 -2.923 1.00 0.10 N ATOM 693 CA ASP A 46 -3.222 -9.295 -2.591 1.00 0.12 C ATOM 694 C ASP A 46 -4.636 -9.199 -2.012 1.00 0.13 C ATOM 695 O ASP A 46 -4.835 -8.732 -0.908 1.00 0.19 O ATOM 696 CB ASP A 46 -2.284 -9.907 -1.547 1.00 0.13 C ATOM 697 CG ASP A 46 -2.645 -11.377 -1.335 1.00 0.17 C ATOM 698 OD1 ASP A 46 -3.752 -11.750 -1.683 1.00 0.24 O ATOM 699 OD2 ASP A 46 -1.808 -12.105 -0.826 1.00 0.21 O ATOM 0 H ASP A 46 -2.601 -7.313 -2.114 1.00 0.10 H new ATOM 0 HA ASP A 46 -3.220 -9.921 -3.483 1.00 0.12 H new ATOM 0 HB2 ASP A 46 -1.249 -9.820 -1.877 1.00 0.13 H new ATOM 0 HB3 ASP A 46 -2.365 -9.362 -0.606 1.00 0.13 H new ATOM 704 N ASP A 47 -5.621 -9.624 -2.754 1.00 0.17 N ATOM 705 CA ASP A 47 -7.026 -9.548 -2.261 1.00 0.20 C ATOM 706 C ASP A 47 -7.231 -10.508 -1.085 1.00 0.22 C ATOM 707 O ASP A 47 -8.048 -10.275 -0.217 1.00 0.31 O ATOM 708 CB ASP A 47 -7.981 -9.921 -3.397 1.00 0.26 C ATOM 709 CG ASP A 47 -9.417 -9.602 -2.979 1.00 0.43 C ATOM 710 OD1 ASP A 47 -9.822 -10.062 -1.925 1.00 1.16 O ATOM 711 OD2 ASP A 47 -10.087 -8.903 -3.721 1.00 1.14 O ATOM 0 H ASP A 47 -5.513 -10.023 -3.686 1.00 0.17 H new ATOM 0 HA ASP A 47 -7.229 -8.532 -1.924 1.00 0.20 H new ATOM 0 HB2 ASP A 47 -7.722 -9.369 -4.300 1.00 0.26 H new ATOM 0 HB3 ASP A 47 -7.886 -10.981 -3.633 1.00 0.26 H new ATOM 716 N ALA A 48 -6.507 -11.593 -1.057 1.00 0.21 N ATOM 717 CA ALA A 48 -6.672 -12.574 0.055 1.00 0.23 C ATOM 718 C ALA A 48 -6.240 -11.951 1.385 1.00 0.22 C ATOM 719 O ALA A 48 -6.860 -12.166 2.408 1.00 0.30 O ATOM 720 CB ALA A 48 -5.811 -13.805 -0.227 1.00 0.29 C ATOM 0 H ALA A 48 -5.808 -11.844 -1.756 1.00 0.21 H new ATOM 0 HA ALA A 48 -7.722 -12.859 0.122 1.00 0.23 H new ATOM 0 HB1 ALA A 48 -5.929 -14.525 0.583 1.00 0.29 H new ATOM 0 HB2 ALA A 48 -6.125 -14.261 -1.166 1.00 0.29 H new ATOM 0 HB3 ALA A 48 -4.765 -13.508 -0.300 1.00 0.29 H new ATOM 726 N THR A 49 -5.175 -11.191 1.381 1.00 0.19 N ATOM 727 CA THR A 49 -4.686 -10.559 2.649 1.00 0.21 C ATOM 728 C THR A 49 -5.010 -9.065 2.651 1.00 0.18 C ATOM 729 O THR A 49 -4.696 -8.358 3.588 1.00 0.20 O ATOM 730 CB THR A 49 -3.170 -10.745 2.755 1.00 0.26 C ATOM 731 OG1 THR A 49 -2.539 -10.141 1.634 1.00 0.38 O ATOM 732 CG2 THR A 49 -2.839 -12.239 2.792 1.00 0.42 C ATOM 0 H THR A 49 -4.619 -10.979 0.552 1.00 0.19 H new ATOM 0 HA THR A 49 -5.180 -11.034 3.497 1.00 0.21 H new ATOM 0 HB THR A 49 -2.808 -10.274 3.669 1.00 0.26 H new ATOM 0 HG1 THR A 49 -1.568 -10.259 1.702 1.00 0.38 H new ATOM 0 HG21 THR A 49 -1.760 -12.371 2.867 1.00 0.42 H new ATOM 0 HG22 THR A 49 -3.322 -12.697 3.655 1.00 0.42 H new ATOM 0 HG23 THR A 49 -3.200 -12.714 1.880 1.00 0.42 H new ATOM 740 N LYS A 50 -5.631 -8.568 1.614 1.00 0.15 N ATOM 741 CA LYS A 50 -5.959 -7.113 1.582 1.00 0.14 C ATOM 742 C LYS A 50 -4.694 -6.323 1.917 1.00 0.13 C ATOM 743 O LYS A 50 -4.721 -5.364 2.662 1.00 0.16 O ATOM 744 CB LYS A 50 -7.049 -6.815 2.610 1.00 0.18 C ATOM 745 CG LYS A 50 -8.305 -7.605 2.247 1.00 0.29 C ATOM 746 CD LYS A 50 -9.410 -7.321 3.265 1.00 0.81 C ATOM 747 CE LYS A 50 -10.639 -8.180 2.942 1.00 1.46 C ATOM 748 NZ LYS A 50 -10.783 -8.314 1.464 1.00 2.16 N ATOM 0 H LYS A 50 -5.923 -9.101 0.795 1.00 0.15 H new ATOM 0 HA LYS A 50 -6.320 -6.828 0.594 1.00 0.14 H new ATOM 0 HB2 LYS A 50 -6.709 -7.087 3.609 1.00 0.18 H new ATOM 0 HB3 LYS A 50 -7.268 -5.747 2.628 1.00 0.18 H new ATOM 0 HG2 LYS A 50 -8.641 -7.332 1.247 1.00 0.29 H new ATOM 0 HG3 LYS A 50 -8.082 -8.672 2.228 1.00 0.29 H new ATOM 0 HD2 LYS A 50 -9.055 -7.539 4.272 1.00 0.81 H new ATOM 0 HD3 LYS A 50 -9.676 -6.264 3.243 1.00 0.81 H new ATOM 0 HE2 LYS A 50 -10.537 -9.165 3.398 1.00 1.46 H new ATOM 0 HE3 LYS A 50 -11.535 -7.725 3.365 1.00 1.46 H new ATOM 0 HZ1 LYS A 50 -11.745 -8.637 1.237 1.00 2.16 H new ATOM 0 HZ2 LYS A 50 -10.612 -7.392 1.014 1.00 2.16 H new ATOM 0 HZ3 LYS A 50 -10.093 -9.006 1.109 1.00 2.16 H new ATOM 762 N THR A 51 -3.583 -6.751 1.377 1.00 0.11 N ATOM 763 CA THR A 51 -2.280 -6.071 1.654 1.00 0.11 C ATOM 764 C THR A 51 -1.673 -5.552 0.353 1.00 0.09 C ATOM 765 O THR A 51 -1.536 -6.273 -0.615 1.00 0.09 O ATOM 766 CB THR A 51 -1.313 -7.074 2.296 1.00 0.13 C ATOM 767 OG1 THR A 51 -1.870 -7.552 3.511 1.00 0.28 O ATOM 768 CG2 THR A 51 0.036 -6.400 2.578 1.00 0.23 C ATOM 0 H THR A 51 -3.521 -7.552 0.748 1.00 0.11 H new ATOM 0 HA THR A 51 -2.451 -5.233 2.329 1.00 0.11 H new ATOM 0 HB THR A 51 -1.155 -7.907 1.612 1.00 0.13 H new ATOM 0 HG1 THR A 51 -2.785 -7.865 3.351 1.00 0.28 H new ATOM 0 HG21 THR A 51 0.715 -7.121 3.034 1.00 0.23 H new ATOM 0 HG22 THR A 51 0.465 -6.039 1.643 1.00 0.23 H new ATOM 0 HG23 THR A 51 -0.112 -5.561 3.258 1.00 0.23 H new ATOM 776 N PHE A 52 -1.281 -4.306 0.339 1.00 0.07 N ATOM 777 CA PHE A 52 -0.643 -3.718 -0.876 1.00 0.07 C ATOM 778 C PHE A 52 0.866 -3.740 -0.663 1.00 0.07 C ATOM 779 O PHE A 52 1.336 -3.459 0.418 1.00 0.09 O ATOM 780 CB PHE A 52 -1.081 -2.255 -1.041 1.00 0.07 C ATOM 781 CG PHE A 52 -2.500 -2.171 -1.542 1.00 0.07 C ATOM 782 CD1 PHE A 52 -2.746 -2.142 -2.918 1.00 0.08 C ATOM 783 CD2 PHE A 52 -3.566 -2.097 -0.637 1.00 0.08 C ATOM 784 CE1 PHE A 52 -4.056 -2.038 -3.393 1.00 0.09 C ATOM 785 CE2 PHE A 52 -4.880 -1.997 -1.113 1.00 0.09 C ATOM 786 CZ PHE A 52 -5.123 -1.967 -2.492 1.00 0.09 C ATOM 0 H PHE A 52 -1.376 -3.664 1.125 1.00 0.07 H new ATOM 0 HA PHE A 52 -0.933 -4.286 -1.760 1.00 0.07 H new ATOM 0 HB2 PHE A 52 -0.997 -1.736 -0.086 1.00 0.07 H new ATOM 0 HB3 PHE A 52 -0.414 -1.748 -1.739 1.00 0.07 H new ATOM 0 HD1 PHE A 52 -1.923 -2.200 -3.615 1.00 0.08 H new ATOM 0 HD2 PHE A 52 -3.376 -2.117 0.426 1.00 0.08 H new ATOM 0 HE1 PHE A 52 -4.244 -2.012 -4.456 1.00 0.09 H new ATOM 0 HE2 PHE A 52 -5.704 -1.943 -0.417 1.00 0.09 H new ATOM 0 HZ PHE A 52 -6.135 -1.889 -2.860 1.00 0.09 H new ATOM 796 N THR A 53 1.641 -4.058 -1.667 1.00 0.07 N ATOM 797 CA THR A 53 3.126 -4.077 -1.501 1.00 0.08 C ATOM 798 C THR A 53 3.747 -3.246 -2.619 1.00 0.09 C ATOM 799 O THR A 53 3.435 -3.426 -3.779 1.00 0.13 O ATOM 800 CB THR A 53 3.633 -5.517 -1.598 1.00 0.10 C ATOM 801 OG1 THR A 53 3.040 -6.297 -0.568 1.00 0.14 O ATOM 802 CG2 THR A 53 5.154 -5.534 -1.445 1.00 0.12 C ATOM 0 H THR A 53 1.308 -4.306 -2.599 1.00 0.07 H new ATOM 0 HA THR A 53 3.399 -3.666 -0.529 1.00 0.08 H new ATOM 0 HB THR A 53 3.364 -5.934 -2.568 1.00 0.10 H new ATOM 0 HG1 THR A 53 3.363 -7.220 -0.630 1.00 0.14 H new ATOM 0 HG21 THR A 53 5.515 -6.560 -1.514 1.00 0.12 H new ATOM 0 HG22 THR A 53 5.606 -4.936 -2.236 1.00 0.12 H new ATOM 0 HG23 THR A 53 5.427 -5.118 -0.475 1.00 0.12 H new ATOM 810 N VAL A 54 4.629 -2.346 -2.277 1.00 0.09 N ATOM 811 CA VAL A 54 5.295 -1.497 -3.312 1.00 0.10 C ATOM 812 C VAL A 54 6.809 -1.684 -3.185 1.00 0.11 C ATOM 813 O VAL A 54 7.362 -1.570 -2.109 1.00 0.11 O ATOM 814 CB VAL A 54 4.908 -0.021 -3.093 1.00 0.10 C ATOM 815 CG1 VAL A 54 5.687 0.574 -1.914 1.00 0.12 C ATOM 816 CG2 VAL A 54 5.210 0.783 -4.361 1.00 0.12 C ATOM 0 H VAL A 54 4.920 -2.160 -1.317 1.00 0.09 H new ATOM 0 HA VAL A 54 4.976 -1.789 -4.313 1.00 0.10 H new ATOM 0 HB VAL A 54 3.842 0.029 -2.869 1.00 0.10 H new ATOM 0 HG11 VAL A 54 5.399 1.616 -1.777 1.00 0.12 H new ATOM 0 HG12 VAL A 54 5.460 0.012 -1.008 1.00 0.12 H new ATOM 0 HG13 VAL A 54 6.756 0.517 -2.118 1.00 0.12 H new ATOM 0 HG21 VAL A 54 4.936 1.826 -4.204 1.00 0.12 H new ATOM 0 HG22 VAL A 54 6.274 0.718 -4.588 1.00 0.12 H new ATOM 0 HG23 VAL A 54 4.635 0.378 -5.194 1.00 0.12 H new ATOM 826 N THR A 55 7.478 -1.969 -4.274 1.00 0.12 N ATOM 827 CA THR A 55 8.962 -2.166 -4.227 1.00 0.14 C ATOM 828 C THR A 55 9.630 -1.155 -5.155 1.00 0.14 C ATOM 829 O THR A 55 9.294 -1.046 -6.317 1.00 0.18 O ATOM 830 CB THR A 55 9.298 -3.587 -4.688 1.00 0.18 C ATOM 831 OG1 THR A 55 8.593 -4.521 -3.879 1.00 0.29 O ATOM 832 CG2 THR A 55 10.803 -3.830 -4.551 1.00 0.21 C ATOM 0 H THR A 55 7.060 -2.074 -5.198 1.00 0.12 H new ATOM 0 HA THR A 55 9.323 -2.021 -3.209 1.00 0.14 H new ATOM 0 HB THR A 55 9.006 -3.710 -5.731 1.00 0.18 H new ATOM 0 HG1 THR A 55 8.804 -5.432 -4.172 1.00 0.29 H new ATOM 0 HG21 THR A 55 11.040 -4.842 -4.880 1.00 0.21 H new ATOM 0 HG22 THR A 55 11.345 -3.112 -5.167 1.00 0.21 H new ATOM 0 HG23 THR A 55 11.098 -3.709 -3.509 1.00 0.21 H new ATOM 840 N GLU A 56 10.563 -0.397 -4.644 1.00 0.13 N ATOM 841 CA GLU A 56 11.248 0.629 -5.482 1.00 0.15 C ATOM 842 C GLU A 56 12.523 0.036 -6.085 1.00 0.18 C ATOM 843 O GLU A 56 12.965 -0.991 -5.597 1.00 1.12 O ATOM 844 CB GLU A 56 11.596 1.830 -4.599 1.00 0.18 C ATOM 845 CG GLU A 56 11.923 3.039 -5.475 1.00 0.22 C ATOM 846 CD GLU A 56 12.183 4.258 -4.587 1.00 1.20 C ATOM 847 OE1 GLU A 56 11.925 4.166 -3.398 1.00 1.84 O ATOM 848 OE2 GLU A 56 12.632 5.263 -5.112 1.00 1.95 O ATOM 849 OXT GLU A 56 13.037 0.620 -7.025 1.00 1.10 O ATOM 0 H GLU A 56 10.882 -0.445 -3.676 1.00 0.13 H new ATOM 0 HA GLU A 56 10.593 0.946 -6.293 1.00 0.15 H new ATOM 0 HB2 GLU A 56 10.760 2.063 -3.940 1.00 0.18 H new ATOM 0 HB3 GLU A 56 12.447 1.590 -3.962 1.00 0.18 H new ATOM 0 HG2 GLU A 56 12.799 2.830 -6.089 1.00 0.22 H new ATOM 0 HG3 GLU A 56 11.097 3.242 -6.156 1.00 0.22 H new