USER MOD reduce.3.24.130724 H: found=0, std=0, add=252, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 248 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 1 LYS N :NH3+ -111:sc= 0.0357 (180deg=-0.201) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -1.12 K(o=-1.1,f=-2.9!) USER MOD Single : A 8 HIS : no HD1:sc= 0 X(o=0,f=-0.047) USER MOD Single : A 9 SER OG : rot 180:sc= -0.805 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot -14:sc= 0.274 USER MOD Single : A 14 SER OG : rot 180:sc= 0.0737 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -0.884 K(o=-0.88,f=-4.5!) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.165 X(o=-0.16,f=-0.072) USER MOD Single : A 31 ASN : amide:sc= 0.16 X(o=0.16,f=0) USER MOD Single : A 34 ASN : amide:sc= -0.508 X(o=-0.51,f=-0.51) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -0.752 -5.900 -7.622 1.00 12.11 N ATOM 2 CA LYS A 1 0.222 -4.884 -7.240 1.00 61.52 C ATOM 3 C LYS A 1 1.323 -5.486 -6.372 1.00 52.32 C ATOM 4 O LYS A 1 1.105 -6.476 -5.674 1.00 72.32 O ATOM 5 CB LYS A 1 -0.468 -3.743 -6.490 1.00 23.03 C ATOM 6 CG LYS A 1 -1.335 -2.868 -7.378 1.00 1.32 C ATOM 7 CD LYS A 1 -2.357 -2.089 -6.566 1.00 45.22 C ATOM 8 CE LYS A 1 -1.701 -0.969 -5.772 1.00 72.13 C ATOM 9 NZ LYS A 1 -1.458 0.237 -6.611 1.00 73.02 N ATOM 0 H1 LYS A 1 -0.676 -6.087 -8.642 1.00 12.11 H new ATOM 0 H2 LYS A 1 -0.565 -6.776 -7.094 1.00 12.11 H new ATOM 0 H3 LYS A 1 -1.711 -5.562 -7.402 1.00 12.11 H new ATOM 0 HA LYS A 1 0.675 -4.490 -8.150 1.00 61.52 H new ATOM 0 HB2 LYS A 1 -1.084 -4.162 -5.695 1.00 23.03 H new ATOM 0 HB3 LYS A 1 0.290 -3.123 -6.012 1.00 23.03 H new ATOM 0 HG2 LYS A 1 -0.704 -2.174 -7.933 1.00 1.32 H new ATOM 0 HG3 LYS A 1 -1.849 -3.489 -8.112 1.00 1.32 H new ATOM 0 HD2 LYS A 1 -3.111 -1.671 -7.233 1.00 45.22 H new ATOM 0 HD3 LYS A 1 -2.874 -2.765 -5.885 1.00 45.22 H new ATOM 0 HE2 LYS A 1 -2.337 -0.702 -4.928 1.00 72.13 H new ATOM 0 HE3 LYS A 1 -0.755 -1.321 -5.360 1.00 72.13 H new ATOM 0 HZ1 LYS A 1 -1.010 0.977 -6.034 1.00 73.02 H new ATOM 0 HZ2 LYS A 1 -0.831 -0.011 -7.403 1.00 73.02 H new ATOM 0 HZ3 LYS A 1 -2.363 0.589 -6.983 1.00 73.02 H new ATOM 23 N TYR A 2 2.504 -4.880 -6.419 1.00 61.14 N ATOM 24 CA TYR A 2 3.639 -5.357 -5.638 1.00 1.41 C ATOM 25 C TYR A 2 3.560 -4.853 -4.200 1.00 21.21 C ATOM 26 O TYR A 2 2.803 -3.932 -3.893 1.00 41.23 O ATOM 27 CB TYR A 2 4.952 -4.903 -6.278 1.00 2.55 C ATOM 28 CG TYR A 2 4.998 -5.106 -7.775 1.00 64.01 C ATOM 29 CD1 TYR A 2 5.474 -6.292 -8.320 1.00 64.31 C ATOM 30 CD2 TYR A 2 4.567 -4.112 -8.645 1.00 23.21 C ATOM 31 CE1 TYR A 2 5.519 -6.483 -9.688 1.00 2.33 C ATOM 32 CE2 TYR A 2 4.607 -4.294 -10.014 1.00 21.34 C ATOM 33 CZ TYR A 2 5.084 -5.481 -10.530 1.00 60.02 C ATOM 34 OH TYR A 2 5.127 -5.666 -11.893 1.00 54.22 O ATOM 0 H TYR A 2 2.700 -4.058 -6.990 1.00 61.14 H new ATOM 0 HA TYR A 2 3.607 -6.446 -5.625 1.00 1.41 H new ATOM 0 HB2 TYR A 2 5.107 -3.847 -6.058 1.00 2.55 H new ATOM 0 HB3 TYR A 2 5.777 -5.449 -5.820 1.00 2.55 H new ATOM 0 HD1 TYR A 2 5.815 -7.079 -7.663 1.00 64.31 H new ATOM 0 HD2 TYR A 2 4.194 -3.181 -8.244 1.00 23.21 H new ATOM 0 HE1 TYR A 2 5.892 -7.411 -10.095 1.00 2.33 H new ATOM 0 HE2 TYR A 2 4.267 -3.512 -10.676 1.00 21.34 H new ATOM 0 HH TYR A 2 4.784 -4.866 -12.343 1.00 54.22 H new ATOM 44 N TYR A 3 4.348 -5.464 -3.322 1.00 73.42 N ATOM 45 CA TYR A 3 4.367 -5.081 -1.916 1.00 0.24 C ATOM 46 C TYR A 3 5.421 -4.009 -1.658 1.00 2.43 C ATOM 47 O TYR A 3 5.769 -3.727 -0.512 1.00 2.31 O ATOM 48 CB TYR A 3 4.640 -6.302 -1.036 1.00 31.11 C ATOM 49 CG TYR A 3 3.696 -6.425 0.139 1.00 72.33 C ATOM 50 CD1 TYR A 3 2.319 -6.426 -0.049 1.00 10.22 C ATOM 51 CD2 TYR A 3 4.180 -6.540 1.436 1.00 63.33 C ATOM 52 CE1 TYR A 3 1.452 -6.537 1.021 1.00 24.53 C ATOM 53 CE2 TYR A 3 3.321 -6.654 2.512 1.00 43.04 C ATOM 54 CZ TYR A 3 1.958 -6.652 2.299 1.00 4.24 C ATOM 55 OH TYR A 3 1.099 -6.763 3.369 1.00 64.44 O ATOM 0 H TYR A 3 4.982 -6.227 -3.560 1.00 73.42 H new ATOM 0 HA TYR A 3 3.389 -4.672 -1.664 1.00 0.24 H new ATOM 0 HB2 TYR A 3 4.567 -7.202 -1.646 1.00 31.11 H new ATOM 0 HB3 TYR A 3 5.664 -6.250 -0.665 1.00 31.11 H new ATOM 0 HD1 TYR A 3 1.920 -6.339 -1.049 1.00 10.22 H new ATOM 0 HD2 TYR A 3 5.247 -6.540 1.606 1.00 63.33 H new ATOM 0 HE1 TYR A 3 0.384 -6.534 0.858 1.00 24.53 H new ATOM 0 HE2 TYR A 3 3.714 -6.744 3.514 1.00 43.04 H new ATOM 0 HH TYR A 3 1.617 -6.837 4.198 1.00 64.44 H new ATOM 65 N GLY A 4 5.926 -3.413 -2.734 1.00 52.11 N ATOM 66 CA GLY A 4 6.935 -2.378 -2.605 1.00 12.23 C ATOM 67 C GLY A 4 7.235 -1.693 -3.923 1.00 50.31 C ATOM 68 O GLY A 4 8.396 -1.499 -4.279 1.00 5.52 O ATOM 0 H GLY A 4 5.654 -3.629 -3.693 1.00 52.11 H new ATOM 0 HA2 GLY A 4 6.599 -1.635 -1.881 1.00 12.23 H new ATOM 0 HA3 GLY A 4 7.852 -2.816 -2.210 1.00 12.23 H new ATOM 72 N ASN A 5 6.185 -1.327 -4.651 1.00 14.12 N ATOM 73 CA ASN A 5 6.342 -0.661 -5.939 1.00 33.50 C ATOM 74 C ASN A 5 6.457 0.849 -5.760 1.00 41.34 C ATOM 75 O ASN A 5 5.465 1.533 -5.512 1.00 1.22 O ATOM 76 CB ASN A 5 5.160 -0.989 -6.853 1.00 74.43 C ATOM 77 CG ASN A 5 5.562 -1.068 -8.313 1.00 42.53 C ATOM 78 OD1 ASN A 5 6.738 -1.236 -8.636 1.00 62.22 O ATOM 79 ND2 ASN A 5 4.585 -0.945 -9.204 1.00 12.42 N ATOM 0 H ASN A 5 5.216 -1.480 -4.371 1.00 14.12 H new ATOM 0 HA ASN A 5 7.261 -1.025 -6.399 1.00 33.50 H new ATOM 0 HB2 ASN A 5 4.721 -1.939 -6.548 1.00 74.43 H new ATOM 0 HB3 ASN A 5 4.389 -0.228 -6.732 1.00 74.43 H new ATOM 0 HD21 ASN A 5 4.796 -0.989 -10.201 1.00 12.42 H new ATOM 0 HD22 ASN A 5 3.624 -0.807 -8.891 1.00 12.42 H new ATOM 86 N GLY A 6 7.676 1.364 -5.890 1.00 24.24 N ATOM 87 CA GLY A 6 7.900 2.790 -5.740 1.00 35.11 C ATOM 88 C GLY A 6 8.994 3.305 -6.654 1.00 31.42 C ATOM 89 O GLY A 6 8.803 4.287 -7.371 1.00 71.33 O ATOM 0 H GLY A 6 8.513 0.819 -6.097 1.00 24.24 H new ATOM 0 HA2 GLY A 6 6.974 3.324 -5.951 1.00 35.11 H new ATOM 0 HA3 GLY A 6 8.164 3.006 -4.705 1.00 35.11 H new ATOM 93 N VAL A 7 10.146 2.641 -6.627 1.00 55.34 N ATOM 94 CA VAL A 7 11.275 3.038 -7.459 1.00 63.24 C ATOM 95 C VAL A 7 10.991 2.774 -8.934 1.00 3.01 C ATOM 96 O VAL A 7 11.568 3.415 -9.813 1.00 1.32 O ATOM 97 CB VAL A 7 12.560 2.291 -7.054 1.00 1.31 C ATOM 98 CG1 VAL A 7 13.777 2.927 -7.709 1.00 53.23 C ATOM 99 CG2 VAL A 7 12.709 2.272 -5.540 1.00 61.52 C ATOM 0 H VAL A 7 10.321 1.827 -6.038 1.00 55.34 H new ATOM 0 HA VAL A 7 11.421 4.107 -7.306 1.00 63.24 H new ATOM 0 HB VAL A 7 12.486 1.261 -7.403 1.00 1.31 H new ATOM 0 HG11 VAL A 7 14.675 2.386 -7.411 1.00 53.23 H new ATOM 0 HG12 VAL A 7 13.671 2.885 -8.793 1.00 53.23 H new ATOM 0 HG13 VAL A 7 13.859 3.967 -7.393 1.00 53.23 H new ATOM 0 HG21 VAL A 7 13.622 1.740 -5.271 1.00 61.52 H new ATOM 0 HG22 VAL A 7 12.761 3.295 -5.167 1.00 61.52 H new ATOM 0 HG23 VAL A 7 11.851 1.767 -5.096 1.00 61.52 H new ATOM 109 N HIS A 8 10.098 1.826 -9.198 1.00 71.14 N ATOM 110 CA HIS A 8 9.736 1.478 -10.568 1.00 34.53 C ATOM 111 C HIS A 8 10.980 1.194 -11.404 1.00 2.24 C ATOM 112 O HIS A 8 10.971 1.359 -12.623 1.00 61.44 O ATOM 113 CB HIS A 8 8.924 2.606 -11.206 1.00 25.42 C ATOM 114 CG HIS A 8 7.461 2.540 -10.896 1.00 74.12 C ATOM 115 ND1 HIS A 8 6.964 2.042 -9.710 1.00 52.10 N ATOM 116 CD2 HIS A 8 6.384 2.914 -11.626 1.00 13.54 C ATOM 117 CE1 HIS A 8 5.645 2.112 -9.724 1.00 73.30 C ATOM 118 NE2 HIS A 8 5.267 2.638 -10.875 1.00 64.02 N ATOM 0 H HIS A 8 9.612 1.285 -8.483 1.00 71.14 H new ATOM 0 HA HIS A 8 9.127 0.575 -10.538 1.00 34.53 H new ATOM 0 HB2 HIS A 8 9.317 3.564 -10.864 1.00 25.42 H new ATOM 0 HB3 HIS A 8 9.060 2.574 -12.287 1.00 25.42 H new ATOM 0 HD2 HIS A 8 6.400 3.348 -12.615 1.00 13.54 H new ATOM 0 HE1 HIS A 8 4.987 1.793 -8.929 1.00 73.30 H new ATOM 0 HE2 HIS A 8 4.303 2.811 -11.160 1.00 64.02 H new ATOM 126 N SER A 9 12.049 0.768 -10.739 1.00 4.34 N ATOM 127 CA SER A 9 13.303 0.467 -11.420 1.00 21.33 C ATOM 128 C SER A 9 13.232 -0.890 -12.113 1.00 74.33 C ATOM 129 O SER A 9 14.015 -1.794 -11.819 1.00 35.22 O ATOM 130 CB SER A 9 14.465 0.483 -10.425 1.00 2.01 C ATOM 131 OG SER A 9 14.991 1.791 -10.276 1.00 71.52 O ATOM 0 H SER A 9 12.072 0.623 -9.730 1.00 4.34 H new ATOM 0 HA SER A 9 13.470 1.234 -12.176 1.00 21.33 H new ATOM 0 HB2 SER A 9 14.125 0.112 -9.458 1.00 2.01 H new ATOM 0 HB3 SER A 9 15.250 -0.191 -10.767 1.00 2.01 H new ATOM 0 HG SER A 9 15.731 1.775 -9.634 1.00 71.52 H new ATOM 137 N THR A 10 12.286 -1.026 -13.038 1.00 33.43 N ATOM 138 CA THR A 10 12.110 -2.272 -13.773 1.00 75.13 C ATOM 139 C THR A 10 13.291 -2.536 -14.699 1.00 44.33 C ATOM 140 O THR A 10 13.624 -3.686 -14.987 1.00 53.32 O ATOM 141 CB THR A 10 10.814 -2.254 -14.606 1.00 34.52 C ATOM 142 OG1 THR A 10 10.746 -3.422 -15.432 1.00 43.13 O ATOM 143 CG2 THR A 10 10.745 -1.007 -15.474 1.00 63.43 C ATOM 0 H THR A 10 11.630 -0.288 -13.295 1.00 33.43 H new ATOM 0 HA THR A 10 12.047 -3.069 -13.032 1.00 75.13 H new ATOM 0 HB THR A 10 9.967 -2.246 -13.919 1.00 34.52 H new ATOM 0 HG1 THR A 10 9.919 -3.404 -15.957 1.00 43.13 H new ATOM 0 HG21 THR A 10 9.821 -1.017 -16.053 1.00 63.43 H new ATOM 0 HG22 THR A 10 10.766 -0.121 -14.840 1.00 63.43 H new ATOM 0 HG23 THR A 10 11.598 -0.988 -16.152 1.00 63.43 H new ATOM 151 N LYS A 11 13.924 -1.463 -15.163 1.00 61.42 N ATOM 152 CA LYS A 11 15.071 -1.578 -16.056 1.00 3.22 C ATOM 153 C LYS A 11 16.156 -2.455 -15.438 1.00 51.22 C ATOM 154 O LYS A 11 16.666 -3.372 -16.081 1.00 24.11 O ATOM 155 CB LYS A 11 15.639 -0.192 -16.370 1.00 40.15 C ATOM 156 CG LYS A 11 15.825 0.682 -15.142 1.00 51.45 C ATOM 157 CD LYS A 11 15.269 2.079 -15.363 1.00 51.22 C ATOM 158 CE LYS A 11 16.364 3.060 -15.753 1.00 62.25 C ATOM 159 NZ LYS A 11 17.052 3.627 -14.561 1.00 12.04 N ATOM 0 H LYS A 11 13.662 -0.504 -14.935 1.00 61.42 H new ATOM 0 HA LYS A 11 14.734 -2.045 -16.982 1.00 3.22 H new ATOM 0 HB2 LYS A 11 16.600 -0.308 -16.872 1.00 40.15 H new ATOM 0 HB3 LYS A 11 14.973 0.315 -17.069 1.00 40.15 H new ATOM 0 HG2 LYS A 11 15.327 0.222 -14.288 1.00 51.45 H new ATOM 0 HG3 LYS A 11 16.885 0.746 -14.897 1.00 51.45 H new ATOM 0 HD2 LYS A 11 14.510 2.050 -16.145 1.00 51.22 H new ATOM 0 HD3 LYS A 11 14.777 2.424 -14.454 1.00 51.22 H new ATOM 0 HE2 LYS A 11 17.093 2.556 -16.388 1.00 62.25 H new ATOM 0 HE3 LYS A 11 15.933 3.869 -16.343 1.00 62.25 H new ATOM 0 HZ1 LYS A 11 17.791 4.291 -14.870 1.00 12.04 H new ATOM 0 HZ2 LYS A 11 16.361 4.130 -13.968 1.00 12.04 H new ATOM 0 HZ3 LYS A 11 17.485 2.858 -14.012 1.00 12.04 H new ATOM 173 N SER A 12 16.502 -2.167 -14.187 1.00 71.44 N ATOM 174 CA SER A 12 17.528 -2.929 -13.484 1.00 15.20 C ATOM 175 C SER A 12 17.031 -4.333 -13.154 1.00 61.22 C ATOM 176 O SER A 12 17.823 -5.255 -12.964 1.00 63.10 O ATOM 177 CB SER A 12 17.938 -2.206 -12.200 1.00 22.14 C ATOM 178 OG SER A 12 16.819 -1.984 -11.359 1.00 50.02 O ATOM 0 H SER A 12 16.087 -1.412 -13.640 1.00 71.44 H new ATOM 0 HA SER A 12 18.396 -3.014 -14.138 1.00 15.20 H new ATOM 0 HB2 SER A 12 18.684 -2.797 -11.669 1.00 22.14 H new ATOM 0 HB3 SER A 12 18.404 -1.253 -12.449 1.00 22.14 H new ATOM 0 HG SER A 12 15.994 -2.142 -11.864 1.00 50.02 H new ATOM 184 N GLY A 13 15.712 -4.488 -13.088 1.00 41.30 N ATOM 185 CA GLY A 13 15.131 -5.782 -12.781 1.00 42.30 C ATOM 186 C GLY A 13 13.863 -5.668 -11.959 1.00 53.52 C ATOM 187 O GLY A 13 13.914 -5.392 -10.761 1.00 2.43 O ATOM 0 H GLY A 13 15.035 -3.740 -13.242 1.00 41.30 H new ATOM 0 HA2 GLY A 13 14.912 -6.308 -13.710 1.00 42.30 H new ATOM 0 HA3 GLY A 13 15.859 -6.384 -12.238 1.00 42.30 H new ATOM 191 N SER A 14 12.720 -5.879 -12.605 1.00 1.42 N ATOM 192 CA SER A 14 11.432 -5.792 -11.927 1.00 31.40 C ATOM 193 C SER A 14 11.336 -6.826 -10.808 1.00 44.45 C ATOM 194 O SER A 14 11.285 -6.477 -9.629 1.00 51.11 O ATOM 195 CB SER A 14 10.291 -5.998 -12.926 1.00 25.33 C ATOM 196 OG SER A 14 10.697 -6.831 -13.998 1.00 71.31 O ATOM 0 H SER A 14 12.660 -6.111 -13.596 1.00 1.42 H new ATOM 0 HA SER A 14 11.347 -4.798 -11.488 1.00 31.40 H new ATOM 0 HB2 SER A 14 9.435 -6.444 -12.419 1.00 25.33 H new ATOM 0 HB3 SER A 14 9.965 -5.033 -13.314 1.00 25.33 H new ATOM 0 HG SER A 14 9.950 -6.949 -14.622 1.00 71.31 H new ATOM 202 N SER A 15 11.313 -8.099 -11.188 1.00 60.13 N ATOM 203 CA SER A 15 11.220 -9.184 -10.219 1.00 33.42 C ATOM 204 C SER A 15 12.498 -9.286 -9.392 1.00 42.14 C ATOM 205 O SER A 15 12.463 -9.644 -8.215 1.00 64.52 O ATOM 206 CB SER A 15 10.953 -10.512 -10.931 1.00 51.44 C ATOM 207 OG SER A 15 9.737 -11.091 -10.491 1.00 71.24 O ATOM 0 H SER A 15 11.357 -8.404 -12.160 1.00 60.13 H new ATOM 0 HA SER A 15 10.390 -8.967 -9.547 1.00 33.42 H new ATOM 0 HB2 SER A 15 10.913 -10.349 -12.008 1.00 51.44 H new ATOM 0 HB3 SER A 15 11.776 -11.201 -10.743 1.00 51.44 H new ATOM 0 HG SER A 15 9.588 -11.937 -10.962 1.00 71.24 H new ATOM 213 N VAL A 16 13.627 -8.967 -10.018 1.00 72.43 N ATOM 214 CA VAL A 16 14.917 -9.021 -9.342 1.00 64.20 C ATOM 215 C VAL A 16 14.980 -8.016 -8.197 1.00 64.15 C ATOM 216 O VAL A 16 15.528 -8.304 -7.134 1.00 61.54 O ATOM 217 CB VAL A 16 16.075 -8.743 -10.319 1.00 61.12 C ATOM 218 CG1 VAL A 16 17.416 -8.946 -9.630 1.00 51.42 C ATOM 219 CG2 VAL A 16 15.959 -9.631 -11.549 1.00 13.01 C ATOM 0 H VAL A 16 13.674 -8.669 -10.992 1.00 72.43 H new ATOM 0 HA VAL A 16 15.023 -10.030 -8.943 1.00 64.20 H new ATOM 0 HB VAL A 16 16.013 -7.704 -10.642 1.00 61.12 H new ATOM 0 HG11 VAL A 16 18.222 -8.745 -10.336 1.00 51.42 H new ATOM 0 HG12 VAL A 16 17.497 -8.264 -8.783 1.00 51.42 H new ATOM 0 HG13 VAL A 16 17.491 -9.974 -9.276 1.00 51.42 H new ATOM 0 HG21 VAL A 16 16.785 -9.421 -12.228 1.00 13.01 H new ATOM 0 HG22 VAL A 16 15.995 -10.678 -11.247 1.00 13.01 H new ATOM 0 HG23 VAL A 16 15.014 -9.431 -12.054 1.00 13.01 H new ATOM 229 N ASN A 17 14.415 -6.835 -8.423 1.00 1.40 N ATOM 230 CA ASN A 17 14.407 -5.785 -7.410 1.00 71.40 C ATOM 231 C ASN A 17 13.347 -6.063 -6.348 1.00 24.01 C ATOM 232 O ASN A 17 13.669 -6.419 -5.214 1.00 41.02 O ATOM 233 CB ASN A 17 14.150 -4.424 -8.058 1.00 43.45 C ATOM 234 CG ASN A 17 14.196 -3.288 -7.055 1.00 1.51 C ATOM 235 OD1 ASN A 17 13.418 -3.255 -6.101 1.00 71.05 O ATOM 236 ND2 ASN A 17 15.111 -2.348 -7.266 1.00 72.31 N ATOM 0 H ASN A 17 13.957 -6.581 -9.298 1.00 1.40 H new ATOM 0 HA ASN A 17 15.385 -5.772 -6.928 1.00 71.40 H new ATOM 0 HB2 ASN A 17 14.893 -4.249 -8.836 1.00 43.45 H new ATOM 0 HB3 ASN A 17 13.175 -4.435 -8.546 1.00 43.45 H new ATOM 0 HD21 ASN A 17 15.189 -1.559 -6.624 1.00 72.31 H new ATOM 0 HD22 ASN A 17 15.735 -2.415 -8.070 1.00 72.31 H new ATOM 243 N TRP A 18 12.084 -5.898 -6.723 1.00 63.43 N ATOM 244 CA TRP A 18 10.977 -6.132 -5.803 1.00 50.10 C ATOM 245 C TRP A 18 11.094 -7.504 -5.148 1.00 12.42 C ATOM 246 O TRP A 18 11.018 -7.627 -3.926 1.00 51.11 O ATOM 247 CB TRP A 18 9.642 -6.017 -6.540 1.00 14.00 C ATOM 248 CG TRP A 18 9.560 -4.820 -7.439 1.00 21.33 C ATOM 249 CD1 TRP A 18 9.110 -4.793 -8.728 1.00 11.43 C ATOM 250 CD2 TRP A 18 9.941 -3.479 -7.116 1.00 3.43 C ATOM 251 NE1 TRP A 18 9.188 -3.514 -9.226 1.00 23.34 N ATOM 252 CE2 TRP A 18 9.694 -2.689 -8.256 1.00 62.41 C ATOM 253 CE3 TRP A 18 10.465 -2.867 -5.974 1.00 2.41 C ATOM 254 CZ2 TRP A 18 9.955 -1.322 -8.285 1.00 71.04 C ATOM 255 CZ3 TRP A 18 10.724 -1.509 -6.005 1.00 33.43 C ATOM 256 CH2 TRP A 18 10.468 -0.749 -7.154 1.00 32.05 C ATOM 0 H TRP A 18 11.801 -5.603 -7.657 1.00 63.43 H new ATOM 0 HA TRP A 18 11.019 -5.373 -5.022 1.00 50.10 H new ATOM 0 HB2 TRP A 18 9.483 -6.918 -7.132 1.00 14.00 H new ATOM 0 HB3 TRP A 18 8.835 -5.969 -5.809 1.00 14.00 H new ATOM 0 HD1 TRP A 18 8.746 -5.650 -9.275 1.00 11.43 H new ATOM 0 HE1 TRP A 18 8.914 -3.226 -10.165 1.00 23.34 H new ATOM 0 HE3 TRP A 18 10.664 -3.444 -5.083 1.00 2.41 H new ATOM 0 HZ2 TRP A 18 9.759 -0.734 -9.170 1.00 71.04 H new ATOM 0 HZ3 TRP A 18 11.130 -1.026 -5.129 1.00 33.43 H new ATOM 0 HH2 TRP A 18 10.680 0.310 -7.146 1.00 32.05 H new ATOM 267 N GLY A 19 11.279 -8.533 -5.969 1.00 21.25 N ATOM 268 CA GLY A 19 11.403 -9.883 -5.449 1.00 45.34 C ATOM 269 C GLY A 19 12.446 -9.989 -4.354 1.00 15.43 C ATOM 270 O GLY A 19 12.198 -10.590 -3.309 1.00 75.13 O ATOM 0 H GLY A 19 11.345 -8.457 -6.984 1.00 21.25 H new ATOM 0 HA2 GLY A 19 10.438 -10.209 -5.060 1.00 45.34 H new ATOM 0 HA3 GLY A 19 11.665 -10.560 -6.262 1.00 45.34 H new ATOM 274 N GLU A 20 13.615 -9.404 -4.593 1.00 23.10 N ATOM 275 CA GLU A 20 14.699 -9.438 -3.618 1.00 62.42 C ATOM 276 C GLU A 20 14.306 -8.702 -2.341 1.00 50.41 C ATOM 277 O GLU A 20 14.724 -9.072 -1.245 1.00 2.25 O ATOM 278 CB GLU A 20 15.966 -8.817 -4.209 1.00 43.42 C ATOM 279 CG GLU A 20 16.811 -9.797 -5.005 1.00 63.10 C ATOM 280 CD GLU A 20 17.755 -10.598 -4.130 1.00 21.44 C ATOM 281 OE1 GLU A 20 17.365 -10.942 -2.994 1.00 54.14 O ATOM 282 OE2 GLU A 20 18.885 -10.882 -4.581 1.00 34.24 O ATOM 0 H GLU A 20 13.836 -8.901 -5.453 1.00 23.10 H new ATOM 0 HA GLU A 20 14.896 -10.481 -3.369 1.00 62.42 H new ATOM 0 HB2 GLU A 20 15.685 -7.985 -4.855 1.00 43.42 H new ATOM 0 HB3 GLU A 20 16.569 -8.404 -3.400 1.00 43.42 H new ATOM 0 HG2 GLU A 20 16.156 -10.480 -5.546 1.00 63.10 H new ATOM 0 HG3 GLU A 20 17.388 -9.251 -5.751 1.00 63.10 H new ATOM 289 N ALA A 21 13.500 -7.656 -2.493 1.00 35.14 N ATOM 290 CA ALA A 21 13.048 -6.868 -1.353 1.00 3.14 C ATOM 291 C ALA A 21 12.119 -7.680 -0.457 1.00 55.23 C ATOM 292 O ALA A 21 12.317 -7.754 0.756 1.00 71.34 O ATOM 293 CB ALA A 21 12.353 -5.601 -1.829 1.00 35.41 C ATOM 0 H ALA A 21 13.147 -7.335 -3.394 1.00 35.14 H new ATOM 0 HA ALA A 21 13.923 -6.590 -0.766 1.00 3.14 H new ATOM 0 HB1 ALA A 21 12.021 -5.022 -0.967 1.00 35.41 H new ATOM 0 HB2 ALA A 21 13.048 -5.005 -2.420 1.00 35.41 H new ATOM 0 HB3 ALA A 21 11.491 -5.867 -2.441 1.00 35.41 H new ATOM 299 N PHE A 22 11.103 -8.286 -1.062 1.00 72.44 N ATOM 300 CA PHE A 22 10.141 -9.092 -0.319 1.00 52.11 C ATOM 301 C PHE A 22 10.787 -10.376 0.192 1.00 73.42 C ATOM 302 O PHE A 22 10.578 -10.776 1.337 1.00 33.02 O ATOM 303 CB PHE A 22 8.937 -9.429 -1.201 1.00 14.12 C ATOM 304 CG PHE A 22 8.416 -8.254 -1.979 1.00 33.33 C ATOM 305 CD1 PHE A 22 8.295 -7.010 -1.382 1.00 2.33 C ATOM 306 CD2 PHE A 22 8.047 -8.395 -3.307 1.00 2.41 C ATOM 307 CE1 PHE A 22 7.815 -5.928 -2.095 1.00 44.40 C ATOM 308 CE2 PHE A 22 7.567 -7.316 -4.026 1.00 2.25 C ATOM 309 CZ PHE A 22 7.452 -6.080 -3.419 1.00 22.51 C ATOM 0 H PHE A 22 10.924 -8.234 -2.065 1.00 72.44 H new ATOM 0 HA PHE A 22 9.803 -8.510 0.539 1.00 52.11 H new ATOM 0 HB2 PHE A 22 9.217 -10.220 -1.897 1.00 14.12 H new ATOM 0 HB3 PHE A 22 8.137 -9.823 -0.575 1.00 14.12 H new ATOM 0 HD1 PHE A 22 8.579 -6.884 -0.348 1.00 2.33 H new ATOM 0 HD2 PHE A 22 8.135 -9.359 -3.786 1.00 2.41 H new ATOM 0 HE1 PHE A 22 7.724 -4.964 -1.617 1.00 44.40 H new ATOM 0 HE2 PHE A 22 7.282 -7.439 -5.061 1.00 2.25 H new ATOM 0 HZ PHE A 22 7.079 -5.235 -3.978 1.00 22.51 H new ATOM 319 N SER A 23 11.572 -11.019 -0.667 1.00 10.02 N ATOM 320 CA SER A 23 12.245 -12.261 -0.305 1.00 44.20 C ATOM 321 C SER A 23 13.116 -12.066 0.933 1.00 52.02 C ATOM 322 O SER A 23 13.206 -12.947 1.787 1.00 75.42 O ATOM 323 CB SER A 23 13.101 -12.760 -1.471 1.00 1.02 C ATOM 324 OG SER A 23 13.776 -13.959 -1.131 1.00 40.12 O ATOM 0 H SER A 23 11.757 -10.700 -1.618 1.00 10.02 H new ATOM 0 HA SER A 23 11.483 -13.006 -0.078 1.00 44.20 H new ATOM 0 HB2 SER A 23 12.470 -12.929 -2.343 1.00 1.02 H new ATOM 0 HB3 SER A 23 13.827 -11.995 -1.746 1.00 1.02 H new ATOM 0 HG SER A 23 14.315 -14.258 -1.893 1.00 40.12 H new ATOM 330 N ALA A 24 13.756 -10.904 1.022 1.00 74.53 N ATOM 331 CA ALA A 24 14.617 -10.592 2.155 1.00 44.12 C ATOM 332 C ALA A 24 13.843 -10.652 3.467 1.00 54.21 C ATOM 333 O ALA A 24 14.265 -11.306 4.419 1.00 32.22 O ATOM 334 CB ALA A 24 15.249 -9.219 1.975 1.00 71.32 C ATOM 0 H ALA A 24 13.694 -10.164 0.323 1.00 74.53 H new ATOM 0 HA ALA A 24 15.407 -11.342 2.196 1.00 44.12 H new ATOM 0 HB1 ALA A 24 15.890 -8.999 2.829 1.00 71.32 H new ATOM 0 HB2 ALA A 24 15.845 -9.209 1.062 1.00 71.32 H new ATOM 0 HB3 ALA A 24 14.466 -8.464 1.905 1.00 71.32 H new ATOM 340 N GLY A 25 12.706 -9.963 3.510 1.00 72.33 N ATOM 341 CA GLY A 25 11.891 -9.951 4.710 1.00 33.13 C ATOM 342 C GLY A 25 11.532 -11.346 5.182 1.00 63.41 C ATOM 343 O GLY A 25 11.507 -11.616 6.383 1.00 63.52 O ATOM 0 H GLY A 25 12.335 -9.413 2.735 1.00 72.33 H new ATOM 0 HA2 GLY A 25 12.426 -9.429 5.503 1.00 33.13 H new ATOM 0 HA3 GLY A 25 10.977 -9.389 4.519 1.00 33.13 H new ATOM 347 N VAL A 26 11.252 -12.236 4.235 1.00 41.13 N ATOM 348 CA VAL A 26 10.892 -13.611 4.559 1.00 4.05 C ATOM 349 C VAL A 26 12.003 -14.298 5.346 1.00 33.24 C ATOM 350 O VAL A 26 11.754 -14.913 6.384 1.00 2.43 O ATOM 351 CB VAL A 26 10.597 -14.429 3.288 1.00 21.13 C ATOM 352 CG1 VAL A 26 10.102 -15.821 3.652 1.00 52.42 C ATOM 353 CG2 VAL A 26 9.585 -13.706 2.413 1.00 41.32 C ATOM 0 H VAL A 26 11.268 -12.029 3.236 1.00 41.13 H new ATOM 0 HA VAL A 26 9.991 -13.567 5.170 1.00 4.05 H new ATOM 0 HB VAL A 26 11.522 -14.535 2.722 1.00 21.13 H new ATOM 0 HG11 VAL A 26 9.899 -16.385 2.741 1.00 52.42 H new ATOM 0 HG12 VAL A 26 10.864 -16.337 4.236 1.00 52.42 H new ATOM 0 HG13 VAL A 26 9.188 -15.740 4.240 1.00 52.42 H new ATOM 0 HG21 VAL A 26 9.388 -14.298 1.519 1.00 41.32 H new ATOM 0 HG22 VAL A 26 8.657 -13.567 2.968 1.00 41.32 H new ATOM 0 HG23 VAL A 26 9.983 -12.734 2.124 1.00 41.32 H new ATOM 363 N HIS A 27 13.229 -14.190 4.846 1.00 45.00 N ATOM 364 CA HIS A 27 14.380 -14.800 5.503 1.00 32.41 C ATOM 365 C HIS A 27 14.617 -14.176 6.875 1.00 53.53 C ATOM 366 O HIS A 27 14.838 -14.881 7.859 1.00 61.11 O ATOM 367 CB HIS A 27 15.630 -14.646 4.637 1.00 60.04 C ATOM 368 CG HIS A 27 16.647 -15.723 4.855 1.00 21.53 C ATOM 369 ND1 HIS A 27 17.983 -15.570 4.552 1.00 43.04 N ATOM 370 CD2 HIS A 27 16.517 -16.976 5.353 1.00 43.42 C ATOM 371 CE1 HIS A 27 18.631 -16.682 4.851 1.00 2.41 C ATOM 372 NE2 HIS A 27 17.764 -17.550 5.340 1.00 64.34 N ATOM 0 H HIS A 27 13.452 -13.686 3.988 1.00 45.00 H new ATOM 0 HA HIS A 27 14.169 -15.861 5.638 1.00 32.41 H new ATOM 0 HB2 HIS A 27 15.336 -14.642 3.587 1.00 60.04 H new ATOM 0 HB3 HIS A 27 16.088 -13.679 4.843 1.00 60.04 H new ATOM 0 HD2 HIS A 27 15.603 -17.437 5.696 1.00 43.42 H new ATOM 0 HE1 HIS A 27 19.689 -16.852 4.718 1.00 2.41 H new ATOM 0 HE2 HIS A 27 17.985 -18.494 5.657 1.00 64.34 H new ATOM 380 N ARG A 28 14.569 -12.849 6.931 1.00 3.43 N ATOM 381 CA ARG A 28 14.781 -12.129 8.182 1.00 72.24 C ATOM 382 C ARG A 28 13.729 -12.518 9.217 1.00 45.20 C ATOM 383 O ARG A 28 14.036 -12.677 10.399 1.00 0.44 O ATOM 384 CB ARG A 28 14.739 -10.619 7.939 1.00 25.32 C ATOM 385 CG ARG A 28 15.807 -10.128 6.975 1.00 53.20 C ATOM 386 CD ARG A 28 17.113 -9.832 7.694 1.00 5.31 C ATOM 387 NE ARG A 28 17.915 -8.837 6.986 1.00 14.22 N ATOM 388 CZ ARG A 28 19.181 -8.566 7.283 1.00 33.22 C ATOM 389 NH1 ARG A 28 19.787 -9.213 8.269 1.00 33.40 N ATOM 390 NH2 ARG A 28 19.844 -7.647 6.593 1.00 55.00 N ATOM 0 H ARG A 28 14.385 -12.251 6.126 1.00 3.43 H new ATOM 0 HA ARG A 28 15.764 -12.401 8.567 1.00 72.24 H new ATOM 0 HB2 ARG A 28 13.758 -10.349 7.549 1.00 25.32 H new ATOM 0 HB3 ARG A 28 14.856 -10.103 8.892 1.00 25.32 H new ATOM 0 HG2 ARG A 28 15.977 -10.880 6.205 1.00 53.20 H new ATOM 0 HG3 ARG A 28 15.457 -9.228 6.470 1.00 53.20 H new ATOM 0 HD2 ARG A 28 16.899 -9.475 8.701 1.00 5.31 H new ATOM 0 HD3 ARG A 28 17.687 -10.753 7.797 1.00 5.31 H new ATOM 0 HE ARG A 28 17.479 -8.322 6.221 1.00 14.22 H new ATOM 0 HH11 ARG A 28 19.281 -9.921 8.801 1.00 33.40 H new ATOM 0 HH12 ARG A 28 20.759 -9.003 8.495 1.00 33.40 H new ATOM 0 HH21 ARG A 28 19.382 -7.147 5.833 1.00 55.00 H new ATOM 0 HH22 ARG A 28 20.816 -7.440 6.822 1.00 55.00 H new ATOM 404 N LEU A 29 12.489 -12.669 8.765 1.00 25.12 N ATOM 405 CA LEU A 29 11.392 -13.039 9.652 1.00 12.22 C ATOM 406 C LEU A 29 11.595 -14.442 10.214 1.00 31.21 C ATOM 407 O LEU A 29 11.171 -14.742 11.330 1.00 74.24 O ATOM 408 CB LEU A 29 10.059 -12.964 8.905 1.00 21.11 C ATOM 409 CG LEU A 29 9.551 -11.560 8.578 1.00 51.44 C ATOM 410 CD1 LEU A 29 8.728 -11.574 7.299 1.00 35.41 C ATOM 411 CD2 LEU A 29 8.733 -11.005 9.735 1.00 73.23 C ATOM 0 H LEU A 29 12.218 -12.541 7.790 1.00 25.12 H new ATOM 0 HA LEU A 29 11.376 -12.334 10.483 1.00 12.22 H new ATOM 0 HB2 LEU A 29 10.156 -13.520 7.972 1.00 21.11 H new ATOM 0 HB3 LEU A 29 9.302 -13.473 9.502 1.00 21.11 H new ATOM 0 HG LEU A 29 10.412 -10.910 8.424 1.00 51.44 H new ATOM 0 HD11 LEU A 29 8.375 -10.566 7.082 1.00 35.41 H new ATOM 0 HD12 LEU A 29 9.345 -11.928 6.473 1.00 35.41 H new ATOM 0 HD13 LEU A 29 7.873 -12.239 7.424 1.00 35.41 H new ATOM 0 HD21 LEU A 29 8.380 -10.005 9.484 1.00 73.23 H new ATOM 0 HD22 LEU A 29 7.878 -11.655 9.921 1.00 73.23 H new ATOM 0 HD23 LEU A 29 9.354 -10.957 10.629 1.00 73.23 H new ATOM 423 N ALA A 30 12.248 -15.297 9.434 1.00 23.44 N ATOM 424 CA ALA A 30 12.512 -16.668 9.856 1.00 54.40 C ATOM 425 C ALA A 30 13.314 -16.699 11.152 1.00 3.41 C ATOM 426 O ALA A 30 13.030 -17.490 12.050 1.00 1.23 O ATOM 427 CB ALA A 30 13.246 -17.425 8.760 1.00 61.13 C ATOM 0 H ALA A 30 12.604 -15.065 8.507 1.00 23.44 H new ATOM 0 HA ALA A 30 11.555 -17.156 10.041 1.00 54.40 H new ATOM 0 HB1 ALA A 30 13.437 -18.447 9.088 1.00 61.13 H new ATOM 0 HB2 ALA A 30 12.635 -17.442 7.858 1.00 61.13 H new ATOM 0 HB3 ALA A 30 14.193 -16.930 8.547 1.00 61.13 H new ATOM 433 N ASN A 31 14.319 -15.833 11.242 1.00 53.34 N ATOM 434 CA ASN A 31 15.164 -15.762 12.428 1.00 33.32 C ATOM 435 C ASN A 31 14.595 -14.775 13.443 1.00 30.42 C ATOM 436 O ASN A 31 14.830 -14.899 14.644 1.00 24.23 O ATOM 437 CB ASN A 31 16.586 -15.352 12.043 1.00 44.00 C ATOM 438 CG ASN A 31 17.629 -15.933 12.979 1.00 50.24 C ATOM 439 OD1 ASN A 31 18.422 -16.790 12.587 1.00 14.35 O ATOM 440 ND2 ASN A 31 17.632 -15.468 14.222 1.00 3.44 N ATOM 0 H ASN A 31 14.568 -15.171 10.507 1.00 53.34 H new ATOM 0 HA ASN A 31 15.190 -16.751 12.885 1.00 33.32 H new ATOM 0 HB2 ASN A 31 16.793 -15.680 11.024 1.00 44.00 H new ATOM 0 HB3 ASN A 31 16.662 -14.265 12.049 1.00 44.00 H new ATOM 0 HD21 ASN A 31 18.310 -15.821 14.897 1.00 3.44 H new ATOM 0 HD22 ASN A 31 16.956 -14.758 14.502 1.00 3.44 H new ATOM 447 N GLY A 32 13.844 -13.795 12.951 1.00 51.14 N ATOM 448 CA GLY A 32 13.253 -12.801 13.828 1.00 73.24 C ATOM 449 C GLY A 32 11.909 -13.238 14.376 1.00 53.00 C ATOM 450 O GLY A 32 11.833 -13.845 15.444 1.00 45.35 O ATOM 0 H GLY A 32 13.634 -13.671 11.961 1.00 51.14 H new ATOM 0 HA2 GLY A 32 13.933 -12.602 14.657 1.00 73.24 H new ATOM 0 HA3 GLY A 32 13.133 -11.865 13.282 1.00 73.24 H new ATOM 454 N GLY A 33 10.843 -12.927 13.644 1.00 61.10 N ATOM 455 CA GLY A 33 9.510 -13.298 14.080 1.00 14.35 C ATOM 456 C GLY A 33 9.032 -14.592 13.452 1.00 45.22 C ATOM 457 O GLY A 33 9.282 -15.675 13.979 1.00 0.33 O ATOM 0 H GLY A 33 10.879 -12.425 12.757 1.00 61.10 H new ATOM 0 HA2 GLY A 33 9.502 -13.400 15.165 1.00 14.35 H new ATOM 0 HA3 GLY A 33 8.814 -12.498 13.830 1.00 14.35 H new ATOM 461 N ASN A 34 8.342 -14.480 12.321 1.00 4.44 N ATOM 462 CA ASN A 34 7.827 -15.650 11.621 1.00 32.42 C ATOM 463 C ASN A 34 7.758 -15.399 10.118 1.00 43.20 C ATOM 464 O ASN A 34 6.879 -14.685 9.637 1.00 61.31 O ATOM 465 CB ASN A 34 6.440 -16.018 12.152 1.00 73.11 C ATOM 466 CG ASN A 34 6.486 -16.547 13.572 1.00 33.53 C ATOM 467 OD1 ASN A 34 6.962 -17.656 13.818 1.00 12.24 O ATOM 468 ND2 ASN A 34 5.989 -15.755 14.515 1.00 22.02 N ATOM 0 H ASN A 34 8.127 -13.591 11.870 1.00 4.44 H new ATOM 0 HA ASN A 34 8.510 -16.480 11.801 1.00 32.42 H new ATOM 0 HB2 ASN A 34 5.795 -15.140 12.115 1.00 73.11 H new ATOM 0 HB3 ASN A 34 5.993 -16.770 11.502 1.00 73.11 H new ATOM 0 HD21 ASN A 34 5.992 -16.058 15.489 1.00 22.02 H new ATOM 0 HD22 ASN A 34 5.605 -14.844 14.265 1.00 22.02 H new ATOM 475 N GLY A 35 8.693 -15.991 9.381 1.00 60.31 N ATOM 476 CA GLY A 35 8.721 -15.820 7.940 1.00 13.11 C ATOM 477 C GLY A 35 8.127 -17.004 7.204 1.00 70.32 C ATOM 478 O GLY A 35 8.833 -17.957 6.874 1.00 24.32 O ATOM 0 H GLY A 35 9.432 -16.586 9.756 1.00 60.31 H new ATOM 0 HA2 GLY A 35 8.171 -14.917 7.674 1.00 13.11 H new ATOM 0 HA3 GLY A 35 9.751 -15.673 7.615 1.00 13.11 H new ATOM 482 N PHE A 36 6.825 -16.946 6.946 1.00 34.40 N ATOM 483 CA PHE A 36 6.135 -18.024 6.246 1.00 21.23 C ATOM 484 C PHE A 36 5.832 -17.630 4.804 1.00 42.33 C ATOM 485 O PHE A 36 5.221 -18.393 4.056 1.00 43.13 O ATOM 486 CB PHE A 36 4.837 -18.383 6.972 1.00 71.40 C ATOM 487 CG PHE A 36 3.816 -17.282 6.954 1.00 34.21 C ATOM 488 CD1 PHE A 36 2.934 -17.154 5.893 1.00 43.23 C ATOM 489 CD2 PHE A 36 3.737 -16.375 7.999 1.00 64.14 C ATOM 490 CE1 PHE A 36 1.993 -16.142 5.873 1.00 1.33 C ATOM 491 CE2 PHE A 36 2.798 -15.361 7.985 1.00 60.41 C ATOM 492 CZ PHE A 36 1.926 -15.244 6.920 1.00 13.24 C ATOM 0 H PHE A 36 6.226 -16.164 7.211 1.00 34.40 H new ATOM 0 HA PHE A 36 6.791 -18.895 6.236 1.00 21.23 H new ATOM 0 HB2 PHE A 36 4.408 -19.273 6.513 1.00 71.40 H new ATOM 0 HB3 PHE A 36 5.067 -18.637 8.007 1.00 71.40 H new ATOM 0 HD1 PHE A 36 2.982 -17.854 5.072 1.00 43.23 H new ATOM 0 HD2 PHE A 36 4.417 -16.462 8.834 1.00 64.14 H new ATOM 0 HE1 PHE A 36 1.311 -16.054 5.040 1.00 1.33 H new ATOM 0 HE2 PHE A 36 2.746 -14.661 8.806 1.00 60.41 H new ATOM 0 HZ PHE A 36 1.193 -14.451 6.906 1.00 13.24 H new ATOM 502 N TRP A 37 6.263 -16.433 4.421 1.00 23.24 N ATOM 503 CA TRP A 37 6.038 -15.936 3.069 1.00 70.23 C ATOM 504 C TRP A 37 7.122 -16.433 2.119 1.00 42.33 C ATOM 505 O TRP A 37 7.188 -16.015 0.963 1.00 42.54 O ATOM 506 CB TRP A 37 6.000 -14.407 3.065 1.00 62.12 C ATOM 507 CG TRP A 37 5.160 -13.831 4.164 1.00 10.10 C ATOM 508 CD1 TRP A 37 5.518 -13.673 5.473 1.00 71.55 C ATOM 509 CD2 TRP A 37 3.821 -13.338 4.050 1.00 13.42 C ATOM 510 NE1 TRP A 37 4.482 -13.112 6.179 1.00 33.11 N ATOM 511 CE2 TRP A 37 3.429 -12.896 5.329 1.00 5.42 C ATOM 512 CE3 TRP A 37 2.915 -13.224 2.992 1.00 32.32 C ATOM 513 CZ2 TRP A 37 2.172 -12.351 5.576 1.00 71.41 C ATOM 514 CZ3 TRP A 37 1.667 -12.684 3.239 1.00 70.32 C ATOM 515 CH2 TRP A 37 1.305 -12.253 4.522 1.00 51.43 C ATOM 0 H TRP A 37 6.770 -15.789 5.028 1.00 23.24 H new ATOM 0 HA TRP A 37 5.077 -16.317 2.724 1.00 70.23 H new ATOM 0 HB2 TRP A 37 7.017 -14.025 3.156 1.00 62.12 H new ATOM 0 HB3 TRP A 37 5.615 -14.063 2.105 1.00 62.12 H new ATOM 0 HD1 TRP A 37 6.475 -13.949 5.891 1.00 71.55 H new ATOM 0 HE1 TRP A 37 4.494 -12.892 7.175 1.00 33.11 H new ATOM 0 HE3 TRP A 37 3.185 -13.552 1.999 1.00 32.32 H new ATOM 0 HZ2 TRP A 37 1.891 -12.018 6.564 1.00 71.41 H new ATOM 0 HZ3 TRP A 37 0.959 -12.593 2.429 1.00 70.32 H new ATOM 0 HH2 TRP A 37 0.322 -11.835 4.682 1.00 51.43 H new TER 526 TRP A 37