USER MOD reduce.3.24.130724 H: found=0, std=0, add=252, rem=0, adj=10 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+ 158:sc= -0.0752 (180deg=-0.358) 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= 0 X(o=0,f=0) USER MOD Single : A 8 HIS : no HD1:sc= -0.115 X(o=-0.12,f=-0.55) USER MOD Single : A 9 SER OG : rot 180:sc= 0.0121 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.0279 USER MOD Single : A 11 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0281) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 43:sc= 0.0617 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -0.69 K(o=-0.69,f=-2.2!) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=-0.066) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 ASN : amide:sc= -0.134 X(o=-0.13,f=-0.52) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 0.597 -0.961 -0.376 1.00 22.45 N ATOM 2 CA LYS A 1 1.612 -0.888 -1.420 1.00 75.44 C ATOM 3 C LYS A 1 2.276 -2.245 -1.630 1.00 32.44 C ATOM 4 O LYS A 1 2.954 -2.759 -0.740 1.00 3.02 O ATOM 5 CB LYS A 1 2.668 0.159 -1.062 1.00 23.23 C ATOM 6 CG LYS A 1 3.152 0.068 0.375 1.00 33.43 C ATOM 7 CD LYS A 1 4.203 1.122 0.678 1.00 14.42 C ATOM 8 CE LYS A 1 4.353 1.346 2.175 1.00 21.42 C ATOM 9 NZ LYS A 1 5.584 2.118 2.500 1.00 63.22 N ATOM 0 H1 LYS A 1 0.427 -0.010 0.010 1.00 22.45 H new ATOM 0 H2 LYS A 1 -0.287 -1.335 -0.777 1.00 22.45 H new ATOM 0 H3 LYS A 1 0.926 -1.589 0.385 1.00 22.45 H new ATOM 0 HA LYS A 1 1.121 -0.596 -2.348 1.00 75.44 H new ATOM 0 HB2 LYS A 1 3.521 0.046 -1.732 1.00 23.23 H new ATOM 0 HB3 LYS A 1 2.256 1.153 -1.235 1.00 23.23 H new ATOM 0 HG2 LYS A 1 2.307 0.190 1.053 1.00 33.43 H new ATOM 0 HG3 LYS A 1 3.567 -0.923 0.558 1.00 33.43 H new ATOM 0 HD2 LYS A 1 5.160 0.814 0.257 1.00 14.42 H new ATOM 0 HD3 LYS A 1 3.929 2.060 0.194 1.00 14.42 H new ATOM 0 HE2 LYS A 1 3.480 1.879 2.552 1.00 21.42 H new ATOM 0 HE3 LYS A 1 4.383 0.383 2.685 1.00 21.42 H new ATOM 0 HZ1 LYS A 1 5.650 2.249 3.530 1.00 63.22 H new ATOM 0 HZ2 LYS A 1 6.419 1.598 2.163 1.00 63.22 H new ATOM 0 HZ3 LYS A 1 5.544 3.047 2.034 1.00 63.22 H new ATOM 23 N TYR A 2 2.077 -2.820 -2.811 1.00 24.24 N ATOM 24 CA TYR A 2 2.657 -4.118 -3.136 1.00 34.11 C ATOM 25 C TYR A 2 2.702 -4.331 -4.646 1.00 25.21 C ATOM 26 O TYR A 2 1.716 -4.105 -5.347 1.00 34.25 O ATOM 27 CB TYR A 2 1.852 -5.239 -2.476 1.00 21.04 C ATOM 28 CG TYR A 2 0.360 -5.120 -2.689 1.00 70.22 C ATOM 29 CD1 TYR A 2 -0.248 -5.677 -3.808 1.00 22.12 C ATOM 30 CD2 TYR A 2 -0.442 -4.450 -1.773 1.00 62.44 C ATOM 31 CE1 TYR A 2 -1.611 -5.570 -4.008 1.00 23.53 C ATOM 32 CE2 TYR A 2 -1.806 -4.340 -1.964 1.00 65.23 C ATOM 33 CZ TYR A 2 -2.385 -4.902 -3.083 1.00 12.40 C ATOM 34 OH TYR A 2 -3.743 -4.793 -3.277 1.00 51.35 O ATOM 0 H TYR A 2 1.519 -2.408 -3.559 1.00 24.24 H new ATOM 0 HA TYR A 2 3.677 -4.138 -2.753 1.00 34.11 H new ATOM 0 HB2 TYR A 2 2.191 -6.198 -2.868 1.00 21.04 H new ATOM 0 HB3 TYR A 2 2.059 -5.242 -1.406 1.00 21.04 H new ATOM 0 HD1 TYR A 2 0.355 -6.202 -4.534 1.00 22.12 H new ATOM 0 HD2 TYR A 2 0.009 -4.008 -0.897 1.00 62.44 H new ATOM 0 HE1 TYR A 2 -2.067 -6.007 -4.884 1.00 23.53 H new ATOM 0 HE2 TYR A 2 -2.415 -3.817 -1.242 1.00 65.23 H new ATOM 0 HH TYR A 2 -4.141 -4.294 -2.533 1.00 51.35 H new ATOM 44 N TYR A 3 3.855 -4.768 -5.140 1.00 63.40 N ATOM 45 CA TYR A 3 4.032 -5.011 -6.567 1.00 23.12 C ATOM 46 C TYR A 3 3.851 -3.723 -7.365 1.00 25.50 C ATOM 47 O TYR A 3 3.076 -3.674 -8.319 1.00 31.53 O ATOM 48 CB TYR A 3 3.040 -6.069 -7.053 1.00 1.04 C ATOM 49 CG TYR A 3 3.481 -6.780 -8.312 1.00 22.01 C ATOM 50 CD1 TYR A 3 4.340 -7.871 -8.253 1.00 1.34 C ATOM 51 CD2 TYR A 3 3.040 -6.361 -9.561 1.00 2.11 C ATOM 52 CE1 TYR A 3 4.746 -8.523 -9.400 1.00 64.25 C ATOM 53 CE2 TYR A 3 3.440 -7.008 -10.714 1.00 21.11 C ATOM 54 CZ TYR A 3 4.293 -8.089 -10.629 1.00 4.54 C ATOM 55 OH TYR A 3 4.695 -8.735 -11.775 1.00 22.11 O ATOM 0 H TYR A 3 4.681 -4.961 -4.574 1.00 63.40 H new ATOM 0 HA TYR A 3 5.047 -5.375 -6.724 1.00 23.12 H new ATOM 0 HB2 TYR A 3 2.891 -6.805 -6.263 1.00 1.04 H new ATOM 0 HB3 TYR A 3 2.075 -5.595 -7.233 1.00 1.04 H new ATOM 0 HD1 TYR A 3 4.696 -8.215 -7.293 1.00 1.34 H new ATOM 0 HD2 TYR A 3 2.373 -5.515 -9.632 1.00 2.11 H new ATOM 0 HE1 TYR A 3 5.415 -9.369 -9.336 1.00 64.25 H new ATOM 0 HE2 TYR A 3 3.087 -6.669 -11.677 1.00 21.11 H new ATOM 0 HH TYR A 3 4.285 -8.305 -12.554 1.00 22.11 H new ATOM 65 N GLY A 4 4.575 -2.681 -6.967 1.00 21.41 N ATOM 66 CA GLY A 4 4.482 -1.407 -7.655 1.00 33.10 C ATOM 67 C GLY A 4 5.565 -0.437 -7.228 1.00 65.04 C ATOM 68 O GLY A 4 6.100 0.307 -8.050 1.00 23.54 O ATOM 0 H GLY A 4 5.224 -2.697 -6.180 1.00 21.41 H new ATOM 0 HA2 GLY A 4 4.550 -1.572 -8.730 1.00 33.10 H new ATOM 0 HA3 GLY A 4 3.505 -0.964 -7.462 1.00 33.10 H new ATOM 72 N ASN A 5 5.889 -0.443 -5.939 1.00 61.13 N ATOM 73 CA ASN A 5 6.915 0.445 -5.405 1.00 32.04 C ATOM 74 C ASN A 5 8.303 -0.165 -5.572 1.00 3.23 C ATOM 75 O ASN A 5 8.705 -1.039 -4.805 1.00 62.12 O ATOM 76 CB ASN A 5 6.648 0.735 -3.926 1.00 54.13 C ATOM 77 CG ASN A 5 7.805 1.454 -3.260 1.00 33.23 C ATOM 78 OD1 ASN A 5 8.282 2.476 -3.753 1.00 21.21 O ATOM 79 ND2 ASN A 5 8.262 0.921 -2.132 1.00 74.35 N ATOM 0 H ASN A 5 5.456 -1.053 -5.245 1.00 61.13 H new ATOM 0 HA ASN A 5 6.879 1.380 -5.965 1.00 32.04 H new ATOM 0 HB2 ASN A 5 5.746 1.341 -3.834 1.00 54.13 H new ATOM 0 HB3 ASN A 5 6.457 -0.202 -3.403 1.00 54.13 H new ATOM 0 HD21 ASN A 5 9.039 1.360 -1.638 1.00 74.35 H new ATOM 0 HD22 ASN A 5 7.836 0.072 -1.760 1.00 74.35 H new ATOM 86 N GLY A 6 9.032 0.304 -6.580 1.00 44.20 N ATOM 87 CA GLY A 6 10.368 -0.206 -6.830 1.00 0.54 C ATOM 88 C GLY A 6 11.371 0.900 -7.093 1.00 12.32 C ATOM 89 O GLY A 6 11.263 1.623 -8.083 1.00 51.43 O ATOM 0 H GLY A 6 8.722 1.028 -7.228 1.00 44.20 H new ATOM 0 HA2 GLY A 6 10.696 -0.793 -5.972 1.00 0.54 H new ATOM 0 HA3 GLY A 6 10.342 -0.880 -7.686 1.00 0.54 H new ATOM 93 N VAL A 7 12.349 1.034 -6.203 1.00 2.01 N ATOM 94 CA VAL A 7 13.375 2.060 -6.343 1.00 43.34 C ATOM 95 C VAL A 7 14.389 1.681 -7.417 1.00 74.14 C ATOM 96 O VAL A 7 14.957 2.547 -8.084 1.00 32.23 O ATOM 97 CB VAL A 7 14.117 2.298 -5.015 1.00 30.05 C ATOM 98 CG1 VAL A 7 15.060 3.485 -5.134 1.00 45.03 C ATOM 99 CG2 VAL A 7 13.124 2.508 -3.881 1.00 63.40 C ATOM 0 H VAL A 7 12.452 0.445 -5.377 1.00 2.01 H new ATOM 0 HA VAL A 7 12.865 2.978 -6.636 1.00 43.34 H new ATOM 0 HB VAL A 7 14.712 1.413 -4.789 1.00 30.05 H new ATOM 0 HG11 VAL A 7 15.575 3.637 -4.185 1.00 45.03 H new ATOM 0 HG12 VAL A 7 15.792 3.291 -5.917 1.00 45.03 H new ATOM 0 HG13 VAL A 7 14.489 4.379 -5.384 1.00 45.03 H new ATOM 0 HG21 VAL A 7 13.665 2.675 -2.950 1.00 63.40 H new ATOM 0 HG22 VAL A 7 12.501 3.375 -4.099 1.00 63.40 H new ATOM 0 HG23 VAL A 7 12.494 1.624 -3.781 1.00 63.40 H new ATOM 109 N HIS A 8 14.610 0.381 -7.581 1.00 64.51 N ATOM 110 CA HIS A 8 15.555 -0.115 -8.576 1.00 42.51 C ATOM 111 C HIS A 8 14.952 -0.052 -9.976 1.00 61.32 C ATOM 112 O HIS A 8 13.739 0.084 -10.135 1.00 1.35 O ATOM 113 CB HIS A 8 15.967 -1.550 -8.249 1.00 23.11 C ATOM 114 CG HIS A 8 16.759 -1.672 -6.984 1.00 24.33 C ATOM 115 ND1 HIS A 8 16.264 -1.313 -5.748 1.00 43.51 N ATOM 116 CD2 HIS A 8 18.019 -2.119 -6.767 1.00 75.43 C ATOM 117 CE1 HIS A 8 17.185 -1.531 -4.827 1.00 22.45 C ATOM 118 NE2 HIS A 8 18.259 -2.021 -5.419 1.00 23.51 N ATOM 0 H HIS A 8 14.148 -0.348 -7.038 1.00 64.51 H new ATOM 0 HA HIS A 8 16.439 0.522 -8.551 1.00 42.51 H new ATOM 0 HB2 HIS A 8 15.072 -2.167 -8.169 1.00 23.11 H new ATOM 0 HB3 HIS A 8 16.555 -1.948 -9.076 1.00 23.11 H new ATOM 0 HD2 HIS A 8 18.707 -2.484 -7.515 1.00 75.43 H new ATOM 0 HE1 HIS A 8 17.078 -1.341 -3.769 1.00 22.45 H new ATOM 0 HE2 HIS A 8 19.126 -2.284 -4.951 1.00 23.51 H new ATOM 126 N SER A 9 15.807 -0.153 -10.989 1.00 4.23 N ATOM 127 CA SER A 9 15.359 -0.103 -12.375 1.00 63.35 C ATOM 128 C SER A 9 14.672 -1.407 -12.771 1.00 43.23 C ATOM 129 O SER A 9 15.262 -2.485 -12.686 1.00 50.42 O ATOM 130 CB SER A 9 16.543 0.166 -13.307 1.00 20.23 C ATOM 131 OG SER A 9 17.531 0.951 -12.662 1.00 31.00 O ATOM 0 H SER A 9 16.814 -0.270 -10.875 1.00 4.23 H new ATOM 0 HA SER A 9 14.639 0.710 -12.469 1.00 63.35 H new ATOM 0 HB2 SER A 9 16.979 -0.780 -13.629 1.00 20.23 H new ATOM 0 HB3 SER A 9 16.195 0.679 -14.204 1.00 20.23 H new ATOM 0 HG SER A 9 18.278 1.108 -13.277 1.00 31.00 H new ATOM 137 N THR A 10 13.420 -1.300 -13.205 1.00 20.51 N ATOM 138 CA THR A 10 12.651 -2.469 -13.613 1.00 32.10 C ATOM 139 C THR A 10 13.242 -3.107 -14.865 1.00 0.20 C ATOM 140 O THR A 10 13.143 -4.318 -15.064 1.00 1.24 O ATOM 141 CB THR A 10 11.178 -2.106 -13.882 1.00 21.41 C ATOM 142 OG1 THR A 10 11.099 -0.837 -14.540 1.00 75.34 O ATOM 143 CG2 THR A 10 10.386 -2.060 -12.584 1.00 23.32 C ATOM 0 H THR A 10 12.917 -0.416 -13.283 1.00 20.51 H new ATOM 0 HA THR A 10 12.698 -3.181 -12.789 1.00 32.10 H new ATOM 0 HB THR A 10 10.749 -2.875 -14.524 1.00 21.41 H new ATOM 0 HG1 THR A 10 10.160 -0.614 -14.709 1.00 75.34 H new ATOM 0 HG21 THR A 10 9.349 -1.802 -12.799 1.00 23.32 H new ATOM 0 HG22 THR A 10 10.424 -3.036 -12.100 1.00 23.32 H new ATOM 0 HG23 THR A 10 10.817 -1.309 -11.921 1.00 23.32 H new ATOM 151 N LYS A 11 13.858 -2.285 -15.708 1.00 10.55 N ATOM 152 CA LYS A 11 14.468 -2.768 -16.941 1.00 11.24 C ATOM 153 C LYS A 11 15.505 -3.847 -16.648 1.00 4.12 C ATOM 154 O LYS A 11 15.603 -4.840 -17.369 1.00 14.21 O ATOM 155 CB LYS A 11 15.121 -1.610 -17.699 1.00 11.13 C ATOM 156 CG LYS A 11 14.122 -0.629 -18.288 1.00 44.30 C ATOM 157 CD LYS A 11 14.790 0.331 -19.258 1.00 40.15 C ATOM 158 CE LYS A 11 13.858 1.469 -19.646 1.00 45.24 C ATOM 159 NZ LYS A 11 12.642 0.975 -20.350 1.00 3.33 N ATOM 0 H LYS A 11 13.948 -1.280 -15.559 1.00 10.55 H new ATOM 0 HA LYS A 11 13.683 -3.202 -17.560 1.00 11.24 H new ATOM 0 HB2 LYS A 11 15.788 -1.075 -17.023 1.00 11.13 H new ATOM 0 HB3 LYS A 11 15.738 -2.014 -18.502 1.00 11.13 H new ATOM 0 HG2 LYS A 11 13.332 -1.177 -18.802 1.00 44.30 H new ATOM 0 HG3 LYS A 11 13.648 -0.065 -17.485 1.00 44.30 H new ATOM 0 HD2 LYS A 11 15.694 0.738 -18.805 1.00 40.15 H new ATOM 0 HD3 LYS A 11 15.098 -0.210 -20.153 1.00 40.15 H new ATOM 0 HE2 LYS A 11 13.562 2.017 -18.751 1.00 45.24 H new ATOM 0 HE3 LYS A 11 14.390 2.171 -20.289 1.00 45.24 H new ATOM 0 HZ1 LYS A 11 12.074 1.785 -20.672 1.00 3.33 H new ATOM 0 HZ2 LYS A 11 12.925 0.402 -21.171 1.00 3.33 H new ATOM 0 HZ3 LYS A 11 12.077 0.393 -19.699 1.00 3.33 H new ATOM 173 N SER A 12 16.278 -3.646 -15.585 1.00 34.23 N ATOM 174 CA SER A 12 17.309 -4.601 -15.198 1.00 65.42 C ATOM 175 C SER A 12 16.690 -5.934 -14.788 1.00 0.12 C ATOM 176 O SER A 12 17.311 -6.987 -14.922 1.00 31.41 O ATOM 177 CB SER A 12 18.148 -4.040 -14.048 1.00 65.54 C ATOM 178 OG SER A 12 18.909 -2.922 -14.471 1.00 23.04 O ATOM 0 H SER A 12 16.209 -2.830 -14.977 1.00 34.23 H new ATOM 0 HA SER A 12 17.954 -4.770 -16.060 1.00 65.42 H new ATOM 0 HB2 SER A 12 17.495 -3.749 -13.225 1.00 65.54 H new ATOM 0 HB3 SER A 12 18.814 -4.815 -13.668 1.00 65.54 H new ATOM 0 HG SER A 12 19.435 -2.581 -13.718 1.00 23.04 H new ATOM 184 N GLY A 13 15.460 -5.878 -14.286 1.00 72.13 N ATOM 185 CA GLY A 13 14.776 -7.086 -13.863 1.00 74.15 C ATOM 186 C GLY A 13 13.477 -6.793 -13.138 1.00 61.33 C ATOM 187 O GLY A 13 13.484 -6.414 -11.967 1.00 61.22 O ATOM 0 H GLY A 13 14.925 -5.018 -14.165 1.00 72.13 H new ATOM 0 HA2 GLY A 13 14.570 -7.707 -14.735 1.00 74.15 H new ATOM 0 HA3 GLY A 13 15.432 -7.661 -13.209 1.00 74.15 H new ATOM 191 N SER A 14 12.359 -6.968 -13.836 1.00 2.22 N ATOM 192 CA SER A 14 11.047 -6.714 -13.253 1.00 31.34 C ATOM 193 C SER A 14 10.782 -7.656 -12.081 1.00 51.45 C ATOM 194 O SER A 14 10.276 -7.240 -11.039 1.00 75.22 O ATOM 195 CB SER A 14 9.955 -6.879 -14.311 1.00 54.11 C ATOM 196 OG SER A 14 8.692 -7.107 -13.710 1.00 30.13 O ATOM 0 H SER A 14 12.336 -7.284 -14.805 1.00 2.22 H new ATOM 0 HA SER A 14 11.033 -5.689 -12.883 1.00 31.34 H new ATOM 0 HB2 SER A 14 9.909 -5.985 -14.933 1.00 54.11 H new ATOM 0 HB3 SER A 14 10.204 -7.712 -14.968 1.00 54.11 H new ATOM 0 HG SER A 14 8.583 -6.509 -12.941 1.00 30.13 H new ATOM 202 N SER A 15 11.128 -8.926 -12.262 1.00 22.24 N ATOM 203 CA SER A 15 10.925 -9.929 -11.222 1.00 52.42 C ATOM 204 C SER A 15 11.855 -9.681 -10.039 1.00 2.52 C ATOM 205 O SER A 15 11.467 -9.851 -8.883 1.00 3.21 O ATOM 206 CB SER A 15 11.159 -11.332 -11.785 1.00 5.24 C ATOM 207 OG SER A 15 11.120 -12.306 -10.757 1.00 20.44 O ATOM 0 H SER A 15 11.550 -9.285 -13.118 1.00 22.24 H new ATOM 0 HA SER A 15 9.895 -9.852 -10.874 1.00 52.42 H new ATOM 0 HB2 SER A 15 10.400 -11.558 -12.534 1.00 5.24 H new ATOM 0 HB3 SER A 15 12.125 -11.369 -12.289 1.00 5.24 H new ATOM 0 HG SER A 15 11.271 -13.194 -11.142 1.00 20.44 H new ATOM 213 N VAL A 16 13.086 -9.277 -10.336 1.00 43.13 N ATOM 214 CA VAL A 16 14.073 -9.004 -9.298 1.00 41.23 C ATOM 215 C VAL A 16 13.695 -7.766 -8.492 1.00 72.42 C ATOM 216 O VAL A 16 14.062 -7.638 -7.325 1.00 53.41 O ATOM 217 CB VAL A 16 15.478 -8.803 -9.898 1.00 55.21 C ATOM 218 CG1 VAL A 16 16.489 -8.507 -8.801 1.00 42.15 C ATOM 219 CG2 VAL A 16 15.893 -10.025 -10.702 1.00 71.43 C ATOM 0 H VAL A 16 13.424 -9.131 -11.287 1.00 43.13 H new ATOM 0 HA VAL A 16 14.088 -9.872 -8.639 1.00 41.23 H new ATOM 0 HB VAL A 16 15.448 -7.947 -10.572 1.00 55.21 H new ATOM 0 HG11 VAL A 16 17.476 -8.368 -9.243 1.00 42.15 H new ATOM 0 HG12 VAL A 16 16.197 -7.600 -8.272 1.00 42.15 H new ATOM 0 HG13 VAL A 16 16.520 -9.341 -8.100 1.00 42.15 H new ATOM 0 HG21 VAL A 16 16.888 -9.866 -11.119 1.00 71.43 H new ATOM 0 HG22 VAL A 16 15.907 -10.900 -10.052 1.00 71.43 H new ATOM 0 HG23 VAL A 16 15.182 -10.186 -11.512 1.00 71.43 H new ATOM 229 N ASN A 17 12.958 -6.858 -9.123 1.00 71.25 N ATOM 230 CA ASN A 17 12.529 -5.630 -8.465 1.00 2.33 C ATOM 231 C ASN A 17 11.411 -5.910 -7.466 1.00 15.12 C ATOM 232 O ASN A 17 11.613 -5.832 -6.254 1.00 52.51 O ATOM 233 CB ASN A 17 12.058 -4.608 -9.502 1.00 2.14 C ATOM 234 CG ASN A 17 13.188 -3.729 -10.002 1.00 63.33 C ATOM 235 OD1 ASN A 17 13.048 -2.510 -10.092 1.00 50.52 O ATOM 236 ND2 ASN A 17 14.317 -4.347 -10.332 1.00 34.34 N ATOM 0 H ASN A 17 12.645 -6.950 -10.090 1.00 71.25 H new ATOM 0 HA ASN A 17 13.382 -5.221 -7.923 1.00 2.33 H new ATOM 0 HB2 ASN A 17 11.608 -5.131 -10.346 1.00 2.14 H new ATOM 0 HB3 ASN A 17 11.281 -3.982 -9.064 1.00 2.14 H new ATOM 0 HD21 ASN A 17 15.112 -3.808 -10.676 1.00 34.34 H new ATOM 0 HD22 ASN A 17 14.389 -5.360 -10.241 1.00 34.34 H new ATOM 243 N TRP A 18 10.232 -6.237 -7.983 1.00 11.11 N ATOM 244 CA TRP A 18 9.081 -6.530 -7.136 1.00 52.42 C ATOM 245 C TRP A 18 9.432 -7.575 -6.083 1.00 15.52 C ATOM 246 O TRP A 18 8.982 -7.493 -4.940 1.00 44.14 O ATOM 247 CB TRP A 18 7.907 -7.019 -7.987 1.00 4.22 C ATOM 248 CG TRP A 18 7.672 -6.185 -9.210 1.00 21.02 C ATOM 249 CD1 TRP A 18 7.475 -6.636 -10.484 1.00 23.12 C ATOM 250 CD2 TRP A 18 7.611 -4.756 -9.274 1.00 71.11 C ATOM 251 NE1 TRP A 18 7.296 -5.573 -11.336 1.00 74.42 N ATOM 252 CE2 TRP A 18 7.373 -4.409 -10.619 1.00 24.34 C ATOM 253 CE3 TRP A 18 7.732 -3.736 -8.327 1.00 14.13 C ATOM 254 CZ2 TRP A 18 7.256 -3.086 -11.036 1.00 60.31 C ATOM 255 CZ3 TRP A 18 7.615 -2.423 -8.743 1.00 22.31 C ATOM 256 CH2 TRP A 18 7.379 -2.108 -10.087 1.00 54.24 C ATOM 0 H TRP A 18 10.048 -6.306 -8.984 1.00 11.11 H new ATOM 0 HA TRP A 18 8.793 -5.611 -6.626 1.00 52.42 H new ATOM 0 HB2 TRP A 18 8.091 -8.050 -8.289 1.00 4.22 H new ATOM 0 HB3 TRP A 18 7.003 -7.022 -7.378 1.00 4.22 H new ATOM 0 HD1 TRP A 18 7.462 -7.675 -10.778 1.00 23.12 H new ATOM 0 HE1 TRP A 18 7.132 -5.640 -12.341 1.00 74.42 H new ATOM 0 HE3 TRP A 18 7.914 -3.969 -7.288 1.00 14.13 H new ATOM 0 HZ2 TRP A 18 7.075 -2.840 -12.072 1.00 60.31 H new ATOM 0 HZ3 TRP A 18 7.707 -1.627 -8.019 1.00 22.31 H new ATOM 0 HH2 TRP A 18 7.292 -1.072 -10.380 1.00 54.24 H new ATOM 267 N GLY A 19 10.237 -8.557 -6.475 1.00 5.23 N ATOM 268 CA GLY A 19 10.634 -9.604 -5.551 1.00 45.34 C ATOM 269 C GLY A 19 11.500 -9.082 -4.421 1.00 75.30 C ATOM 270 O GLY A 19 11.278 -9.416 -3.258 1.00 22.24 O ATOM 0 H GLY A 19 10.622 -8.647 -7.415 1.00 5.23 H new ATOM 0 HA2 GLY A 19 9.743 -10.074 -5.135 1.00 45.34 H new ATOM 0 HA3 GLY A 19 11.178 -10.377 -6.094 1.00 45.34 H new ATOM 274 N GLU A 20 12.488 -8.263 -4.764 1.00 44.21 N ATOM 275 CA GLU A 20 13.391 -7.697 -3.768 1.00 70.04 C ATOM 276 C GLU A 20 12.611 -6.956 -2.686 1.00 44.31 C ATOM 277 O GLU A 20 13.027 -6.909 -1.529 1.00 11.02 O ATOM 278 CB GLU A 20 14.390 -6.748 -4.434 1.00 13.33 C ATOM 279 CG GLU A 20 15.669 -7.431 -4.888 1.00 53.41 C ATOM 280 CD GLU A 20 16.648 -7.650 -3.752 1.00 4.23 C ATOM 281 OE1 GLU A 20 16.560 -6.917 -2.744 1.00 24.31 O ATOM 282 OE2 GLU A 20 17.503 -8.553 -3.870 1.00 13.31 O ATOM 0 H GLU A 20 12.684 -7.976 -5.723 1.00 44.21 H new ATOM 0 HA GLU A 20 13.936 -8.517 -3.301 1.00 70.04 H new ATOM 0 HB2 GLU A 20 13.914 -6.278 -5.295 1.00 13.33 H new ATOM 0 HB3 GLU A 20 14.642 -5.951 -3.735 1.00 13.33 H new ATOM 0 HG2 GLU A 20 15.423 -8.392 -5.341 1.00 53.41 H new ATOM 0 HG3 GLU A 20 16.144 -6.827 -5.661 1.00 53.41 H new ATOM 289 N ALA A 21 11.479 -6.377 -3.072 1.00 71.12 N ATOM 290 CA ALA A 21 10.640 -5.639 -2.136 1.00 21.31 C ATOM 291 C ALA A 21 10.074 -6.562 -1.062 1.00 1.34 C ATOM 292 O ALA A 21 10.283 -6.343 0.132 1.00 42.12 O ATOM 293 CB ALA A 21 9.513 -4.936 -2.878 1.00 22.21 C ATOM 0 H ALA A 21 11.122 -6.405 -4.027 1.00 71.12 H new ATOM 0 HA ALA A 21 11.259 -4.889 -1.644 1.00 21.31 H new ATOM 0 HB1 ALA A 21 8.895 -4.389 -2.166 1.00 22.21 H new ATOM 0 HB2 ALA A 21 9.934 -4.240 -3.603 1.00 22.21 H new ATOM 0 HB3 ALA A 21 8.902 -5.675 -3.396 1.00 22.21 H new ATOM 299 N PHE A 22 9.356 -7.593 -1.493 1.00 33.34 N ATOM 300 CA PHE A 22 8.758 -8.548 -0.567 1.00 33.41 C ATOM 301 C PHE A 22 9.835 -9.320 0.190 1.00 11.41 C ATOM 302 O PHE A 22 9.731 -9.527 1.399 1.00 61.41 O ATOM 303 CB PHE A 22 7.852 -9.523 -1.322 1.00 34.44 C ATOM 304 CG PHE A 22 6.790 -8.845 -2.140 1.00 4.33 C ATOM 305 CD1 PHE A 22 5.908 -7.953 -1.551 1.00 72.35 C ATOM 306 CD2 PHE A 22 6.675 -9.099 -3.497 1.00 2.31 C ATOM 307 CE1 PHE A 22 4.930 -7.327 -2.301 1.00 43.25 C ATOM 308 CE2 PHE A 22 5.700 -8.475 -4.252 1.00 42.20 C ATOM 309 CZ PHE A 22 4.826 -7.589 -3.653 1.00 52.24 C ATOM 0 H PHE A 22 9.174 -7.789 -2.477 1.00 33.34 H new ATOM 0 HA PHE A 22 8.160 -7.991 0.155 1.00 33.41 H new ATOM 0 HB2 PHE A 22 8.464 -10.142 -1.978 1.00 34.44 H new ATOM 0 HB3 PHE A 22 7.375 -10.192 -0.606 1.00 34.44 H new ATOM 0 HD1 PHE A 22 5.986 -7.745 -0.494 1.00 72.35 H new ATOM 0 HD2 PHE A 22 7.355 -9.792 -3.970 1.00 2.31 H new ATOM 0 HE1 PHE A 22 4.248 -6.634 -1.830 1.00 43.25 H new ATOM 0 HE2 PHE A 22 5.622 -8.680 -5.309 1.00 42.20 H new ATOM 0 HZ PHE A 22 4.062 -7.102 -4.241 1.00 52.24 H new ATOM 319 N SER A 23 10.869 -9.742 -0.531 1.00 32.03 N ATOM 320 CA SER A 23 11.964 -10.494 0.071 1.00 74.31 C ATOM 321 C SER A 23 12.558 -9.736 1.254 1.00 43.03 C ATOM 322 O SER A 23 13.063 -10.338 2.201 1.00 72.32 O ATOM 323 CB SER A 23 13.050 -10.773 -0.969 1.00 25.50 C ATOM 324 OG SER A 23 14.002 -11.700 -0.476 1.00 22.33 O ATOM 0 H SER A 23 10.971 -9.576 -1.532 1.00 32.03 H new ATOM 0 HA SER A 23 11.566 -11.442 0.433 1.00 74.31 H new ATOM 0 HB2 SER A 23 12.595 -11.164 -1.879 1.00 25.50 H new ATOM 0 HB3 SER A 23 13.549 -9.842 -1.237 1.00 25.50 H new ATOM 0 HG SER A 23 14.685 -11.863 -1.160 1.00 22.33 H new ATOM 330 N ALA A 24 12.495 -8.410 1.191 1.00 74.03 N ATOM 331 CA ALA A 24 13.024 -7.568 2.256 1.00 24.33 C ATOM 332 C ALA A 24 12.380 -7.908 3.596 1.00 62.20 C ATOM 333 O ALA A 24 13.064 -8.030 4.612 1.00 52.45 O ATOM 334 CB ALA A 24 12.811 -6.099 1.924 1.00 42.04 C ATOM 0 H ALA A 24 12.082 -7.896 0.413 1.00 74.03 H new ATOM 0 HA ALA A 24 14.094 -7.759 2.338 1.00 24.33 H new ATOM 0 HB1 ALA A 24 13.211 -5.482 2.729 1.00 42.04 H new ATOM 0 HB2 ALA A 24 13.324 -5.858 0.993 1.00 42.04 H new ATOM 0 HB3 ALA A 24 11.745 -5.902 1.812 1.00 42.04 H new ATOM 340 N GLY A 25 11.059 -8.060 3.591 1.00 42.02 N ATOM 341 CA GLY A 25 10.345 -8.384 4.812 1.00 51.50 C ATOM 342 C GLY A 25 10.535 -9.828 5.229 1.00 31.32 C ATOM 343 O GLY A 25 10.571 -10.139 6.420 1.00 2.30 O ATOM 0 H GLY A 25 10.471 -7.965 2.763 1.00 42.02 H new ATOM 0 HA2 GLY A 25 10.687 -7.730 5.614 1.00 51.50 H new ATOM 0 HA3 GLY A 25 9.282 -8.187 4.671 1.00 51.50 H new ATOM 347 N VAL A 26 10.655 -10.716 4.247 1.00 52.43 N ATOM 348 CA VAL A 26 10.841 -12.136 4.518 1.00 63.01 C ATOM 349 C VAL A 26 12.080 -12.374 5.374 1.00 63.13 C ATOM 350 O VAL A 26 12.054 -13.166 6.317 1.00 41.33 O ATOM 351 CB VAL A 26 10.969 -12.944 3.213 1.00 20.51 C ATOM 352 CG1 VAL A 26 11.189 -14.419 3.517 1.00 14.54 C ATOM 353 CG2 VAL A 26 9.737 -12.749 2.343 1.00 74.00 C ATOM 0 H VAL A 26 10.627 -10.476 3.256 1.00 52.43 H new ATOM 0 HA VAL A 26 9.958 -12.473 5.060 1.00 63.01 H new ATOM 0 HB VAL A 26 11.836 -12.578 2.663 1.00 20.51 H new ATOM 0 HG11 VAL A 26 11.277 -14.974 2.583 1.00 14.54 H new ATOM 0 HG12 VAL A 26 12.104 -14.538 4.098 1.00 14.54 H new ATOM 0 HG13 VAL A 26 10.344 -14.803 4.089 1.00 14.54 H new ATOM 0 HG21 VAL A 26 9.845 -13.327 1.425 1.00 74.00 H new ATOM 0 HG22 VAL A 26 8.853 -13.087 2.883 1.00 74.00 H new ATOM 0 HG23 VAL A 26 9.629 -11.693 2.096 1.00 74.00 H new ATOM 363 N HIS A 27 13.166 -11.683 5.039 1.00 34.31 N ATOM 364 CA HIS A 27 14.416 -11.819 5.778 1.00 11.51 C ATOM 365 C HIS A 27 14.253 -11.332 7.215 1.00 42.51 C ATOM 366 O HIS A 27 14.699 -11.987 8.157 1.00 40.02 O ATOM 367 CB HIS A 27 15.530 -11.034 5.085 1.00 62.34 C ATOM 368 CG HIS A 27 16.906 -11.512 5.435 1.00 51.24 C ATOM 369 ND1 HIS A 27 17.526 -11.210 6.629 1.00 71.52 N ATOM 370 CD2 HIS A 27 17.782 -12.275 4.740 1.00 74.12 C ATOM 371 CE1 HIS A 27 18.724 -11.766 6.653 1.00 62.32 C ATOM 372 NE2 HIS A 27 18.904 -12.419 5.518 1.00 13.53 N ATOM 0 H HIS A 27 13.205 -11.024 4.261 1.00 34.31 H new ATOM 0 HA HIS A 27 14.684 -12.875 5.799 1.00 11.51 H new ATOM 0 HB2 HIS A 27 15.394 -11.102 4.006 1.00 62.34 H new ATOM 0 HB3 HIS A 27 15.441 -9.981 5.352 1.00 62.34 H new ATOM 0 HD2 HIS A 27 17.627 -12.693 3.756 1.00 74.12 H new ATOM 0 HE1 HIS A 27 19.436 -11.698 7.463 1.00 62.32 H new ATOM 0 HE2 HIS A 27 19.740 -12.944 5.262 1.00 13.53 H new ATOM 380 N ARG A 28 13.613 -10.178 7.375 1.00 52.04 N ATOM 381 CA ARG A 28 13.393 -9.603 8.696 1.00 4.41 C ATOM 382 C ARG A 28 12.472 -10.489 9.529 1.00 51.02 C ATOM 383 O ARG A 28 12.642 -10.613 10.743 1.00 52.44 O ATOM 384 CB ARG A 28 12.795 -8.200 8.572 1.00 33.31 C ATOM 385 CG ARG A 28 13.761 -7.173 8.005 1.00 22.34 C ATOM 386 CD ARG A 28 14.752 -6.701 9.058 1.00 40.43 C ATOM 387 NE ARG A 28 14.208 -5.619 9.875 1.00 21.52 N ATOM 388 CZ ARG A 28 14.954 -4.826 10.636 1.00 64.33 C ATOM 389 NH1 ARG A 28 16.269 -4.992 10.682 1.00 30.24 N ATOM 390 NH2 ARG A 28 14.386 -3.864 11.351 1.00 32.21 N ATOM 0 H ARG A 28 13.238 -9.623 6.606 1.00 52.04 H new ATOM 0 HA ARG A 28 14.357 -9.536 9.200 1.00 4.41 H new ATOM 0 HB2 ARG A 28 11.912 -8.246 7.935 1.00 33.31 H new ATOM 0 HB3 ARG A 28 12.462 -7.868 9.555 1.00 33.31 H new ATOM 0 HG2 ARG A 28 14.301 -7.606 7.163 1.00 22.34 H new ATOM 0 HG3 ARG A 28 13.202 -6.320 7.621 1.00 22.34 H new ATOM 0 HD2 ARG A 28 15.025 -7.538 9.700 1.00 40.43 H new ATOM 0 HD3 ARG A 28 15.666 -6.363 8.570 1.00 40.43 H new ATOM 0 HE ARG A 28 13.200 -5.464 9.860 1.00 21.52 H new ATOM 0 HH11 ARG A 28 16.709 -5.730 10.132 1.00 30.24 H new ATOM 0 HH12 ARG A 28 16.840 -4.382 11.267 1.00 30.24 H new ATOM 0 HH21 ARG A 28 13.375 -3.732 11.317 1.00 32.21 H new ATOM 0 HH22 ARG A 28 14.960 -3.256 11.935 1.00 32.21 H new ATOM 404 N LEU A 29 11.496 -11.103 8.869 1.00 21.43 N ATOM 405 CA LEU A 29 10.547 -11.978 9.548 1.00 34.43 C ATOM 406 C LEU A 29 11.245 -13.218 10.097 1.00 21.41 C ATOM 407 O LEU A 29 10.794 -13.816 11.074 1.00 50.14 O ATOM 408 CB LEU A 29 9.428 -12.391 8.590 1.00 21.30 C ATOM 409 CG LEU A 29 8.432 -11.295 8.209 1.00 62.32 C ATOM 410 CD1 LEU A 29 7.852 -11.558 6.828 1.00 72.41 C ATOM 411 CD2 LEU A 29 7.323 -11.198 9.246 1.00 60.30 C ATOM 0 H LEU A 29 11.341 -11.011 7.865 1.00 21.43 H new ATOM 0 HA LEU A 29 10.117 -11.426 10.384 1.00 34.43 H new ATOM 0 HB2 LEU A 29 9.882 -12.775 7.677 1.00 21.30 H new ATOM 0 HB3 LEU A 29 8.876 -13.215 9.042 1.00 21.30 H new ATOM 0 HG LEU A 29 8.961 -10.343 8.183 1.00 62.32 H new ATOM 0 HD11 LEU A 29 7.145 -10.768 6.574 1.00 72.41 H new ATOM 0 HD12 LEU A 29 8.657 -11.576 6.093 1.00 72.41 H new ATOM 0 HD13 LEU A 29 7.338 -12.519 6.826 1.00 72.41 H new ATOM 0 HD21 LEU A 29 6.624 -10.413 8.958 1.00 60.30 H new ATOM 0 HD22 LEU A 29 6.796 -12.150 9.305 1.00 60.30 H new ATOM 0 HD23 LEU A 29 7.754 -10.961 10.219 1.00 60.30 H new ATOM 423 N ALA A 30 12.350 -13.598 9.463 1.00 32.13 N ATOM 424 CA ALA A 30 13.113 -14.764 9.891 1.00 62.05 C ATOM 425 C ALA A 30 13.510 -14.652 11.359 1.00 61.53 C ATOM 426 O ALA A 30 13.568 -15.652 12.073 1.00 20.12 O ATOM 427 CB ALA A 30 14.349 -14.934 9.019 1.00 32.12 C ATOM 0 H ALA A 30 12.736 -13.115 8.652 1.00 32.13 H new ATOM 0 HA ALA A 30 12.479 -15.644 9.780 1.00 62.05 H new ATOM 0 HB1 ALA A 30 14.910 -15.808 9.349 1.00 32.12 H new ATOM 0 HB2 ALA A 30 14.046 -15.068 7.981 1.00 32.12 H new ATOM 0 HB3 ALA A 30 14.977 -14.047 9.102 1.00 32.12 H new ATOM 433 N ASN A 31 13.783 -13.430 11.802 1.00 44.53 N ATOM 434 CA ASN A 31 14.176 -13.188 13.185 1.00 4.02 C ATOM 435 C ASN A 31 12.955 -12.916 14.058 1.00 1.21 C ATOM 436 O ASN A 31 12.965 -13.184 15.259 1.00 73.44 O ATOM 437 CB ASN A 31 15.146 -12.007 13.263 1.00 62.10 C ATOM 438 CG ASN A 31 16.544 -12.375 12.804 1.00 72.42 C ATOM 439 OD1 ASN A 31 16.905 -12.162 11.646 1.00 22.24 O ATOM 440 ND2 ASN A 31 17.337 -12.932 13.712 1.00 62.04 N ATOM 0 H ASN A 31 13.739 -12.591 11.223 1.00 44.53 H new ATOM 0 HA ASN A 31 14.674 -14.084 13.557 1.00 4.02 H new ATOM 0 HB2 ASN A 31 14.769 -11.189 12.649 1.00 62.10 H new ATOM 0 HB3 ASN A 31 15.188 -11.642 14.289 1.00 62.10 H new ATOM 0 HD21 ASN A 31 18.288 -13.202 13.461 1.00 62.04 H new ATOM 0 HD22 ASN A 31 16.995 -13.089 14.660 1.00 62.04 H new ATOM 447 N GLY A 32 11.903 -12.381 13.445 1.00 4.20 N ATOM 448 CA GLY A 32 10.689 -12.082 14.181 1.00 52.53 C ATOM 449 C GLY A 32 9.466 -12.037 13.287 1.00 54.23 C ATOM 450 O GLY A 32 9.101 -10.980 12.774 1.00 12.53 O ATOM 0 H GLY A 32 11.870 -12.150 12.452 1.00 4.20 H new ATOM 0 HA2 GLY A 32 10.542 -12.835 14.955 1.00 52.53 H new ATOM 0 HA3 GLY A 32 10.801 -11.123 14.687 1.00 52.53 H new ATOM 454 N GLY A 33 8.830 -13.189 13.097 1.00 23.51 N ATOM 455 CA GLY A 33 7.649 -13.256 12.257 1.00 51.11 C ATOM 456 C GLY A 33 7.451 -14.628 11.643 1.00 55.51 C ATOM 457 O GLY A 33 6.349 -14.969 11.214 1.00 64.32 O ATOM 0 H GLY A 33 9.112 -14.078 13.510 1.00 23.51 H new ATOM 0 HA2 GLY A 33 6.771 -12.996 12.848 1.00 51.11 H new ATOM 0 HA3 GLY A 33 7.729 -12.514 11.463 1.00 51.11 H new ATOM 461 N ASN A 34 8.520 -15.415 11.599 1.00 23.15 N ATOM 462 CA ASN A 34 8.459 -16.757 11.031 1.00 41.30 C ATOM 463 C ASN A 34 8.057 -16.706 9.560 1.00 33.52 C ATOM 464 O ASN A 34 7.200 -17.468 9.114 1.00 53.01 O ATOM 465 CB ASN A 34 7.467 -17.620 11.813 1.00 3.15 C ATOM 466 CG ASN A 34 7.548 -17.382 13.309 1.00 50.30 C ATOM 467 OD1 ASN A 34 6.772 -16.607 13.868 1.00 0.50 O ATOM 468 ND2 ASN A 34 8.491 -18.049 13.964 1.00 34.22 N ATOM 0 H ASN A 34 9.440 -15.147 11.950 1.00 23.15 H new ATOM 0 HA ASN A 34 9.452 -17.201 11.103 1.00 41.30 H new ATOM 0 HB2 ASN A 34 6.455 -17.408 11.468 1.00 3.15 H new ATOM 0 HB3 ASN A 34 7.661 -18.672 11.604 1.00 3.15 H new ATOM 0 HD21 ASN A 34 8.594 -17.929 14.972 1.00 34.22 H new ATOM 0 HD22 ASN A 34 9.112 -18.681 13.459 1.00 34.22 H new ATOM 475 N GLY A 35 8.683 -15.804 8.811 1.00 13.53 N ATOM 476 CA GLY A 35 8.377 -15.671 7.399 1.00 40.31 C ATOM 477 C GLY A 35 9.144 -16.660 6.544 1.00 5.41 C ATOM 478 O GLY A 35 10.219 -16.346 6.032 1.00 41.42 O ATOM 0 H GLY A 35 9.397 -15.163 9.157 1.00 13.53 H new ATOM 0 HA2 GLY A 35 7.308 -15.817 7.247 1.00 40.31 H new ATOM 0 HA3 GLY A 35 8.610 -14.657 7.074 1.00 40.31 H new ATOM 482 N PHE A 36 8.593 -17.859 6.390 1.00 23.04 N ATOM 483 CA PHE A 36 9.235 -18.899 5.594 1.00 54.31 C ATOM 484 C PHE A 36 8.608 -18.984 4.205 1.00 45.50 C ATOM 485 O PHE A 36 9.267 -19.368 3.238 1.00 12.04 O ATOM 486 CB PHE A 36 9.124 -20.252 6.299 1.00 20.10 C ATOM 487 CG PHE A 36 9.936 -20.339 7.560 1.00 62.45 C ATOM 488 CD1 PHE A 36 11.321 -20.356 7.508 1.00 74.24 C ATOM 489 CD2 PHE A 36 9.315 -20.405 8.796 1.00 30.33 C ATOM 490 CE1 PHE A 36 12.071 -20.436 8.666 1.00 70.13 C ATOM 491 CE2 PHE A 36 10.060 -20.485 9.958 1.00 40.14 C ATOM 492 CZ PHE A 36 11.440 -20.502 9.892 1.00 14.42 C ATOM 0 H PHE A 36 7.703 -18.135 6.806 1.00 23.04 H new ATOM 0 HA PHE A 36 10.288 -18.640 5.484 1.00 54.31 H new ATOM 0 HB2 PHE A 36 8.078 -20.444 6.536 1.00 20.10 H new ATOM 0 HB3 PHE A 36 9.445 -21.037 5.614 1.00 20.10 H new ATOM 0 HD1 PHE A 36 11.820 -20.306 6.551 1.00 74.24 H new ATOM 0 HD2 PHE A 36 8.237 -20.394 8.853 1.00 30.33 H new ATOM 0 HE1 PHE A 36 13.150 -20.447 8.612 1.00 70.13 H new ATOM 0 HE2 PHE A 36 9.564 -20.534 10.916 1.00 40.14 H new ATOM 0 HZ PHE A 36 12.024 -20.567 10.798 1.00 14.42 H new ATOM 502 N TRP A 37 7.334 -18.623 4.115 1.00 53.34 N ATOM 503 CA TRP A 37 6.618 -18.658 2.844 1.00 33.44 C ATOM 504 C TRP A 37 6.725 -17.320 2.121 1.00 34.34 C ATOM 505 O TRP A 37 6.685 -16.260 2.746 1.00 24.35 O ATOM 506 CB TRP A 37 5.147 -19.012 3.074 1.00 43.10 C ATOM 507 CG TRP A 37 4.851 -20.469 2.888 1.00 72.20 C ATOM 508 CD1 TRP A 37 5.627 -21.521 3.284 1.00 0.32 C ATOM 509 CD2 TRP A 37 3.697 -21.035 2.257 1.00 31.20 C ATOM 510 NE1 TRP A 37 5.025 -22.706 2.938 1.00 62.35 N ATOM 511 CE2 TRP A 37 3.840 -22.436 2.307 1.00 14.31 C ATOM 512 CE3 TRP A 37 2.556 -20.496 1.657 1.00 42.54 C ATOM 513 CZ2 TRP A 37 2.885 -23.300 1.778 1.00 32.23 C ATOM 514 CZ3 TRP A 37 1.610 -21.355 1.132 1.00 12.10 C ATOM 515 CH2 TRP A 37 1.778 -22.745 1.196 1.00 1.52 C ATOM 0 H TRP A 37 6.775 -18.303 4.906 1.00 53.34 H new ATOM 0 HA TRP A 37 7.076 -19.424 2.218 1.00 33.44 H new ATOM 0 HB2 TRP A 37 4.863 -18.717 4.084 1.00 43.10 H new ATOM 0 HB3 TRP A 37 4.530 -18.433 2.388 1.00 43.10 H new ATOM 0 HD1 TRP A 37 6.575 -21.434 3.794 1.00 0.32 H new ATOM 0 HE1 TRP A 37 5.400 -23.637 3.121 1.00 62.35 H new ATOM 0 HE3 TRP A 37 2.416 -19.426 1.605 1.00 42.54 H new ATOM 0 HZ2 TRP A 37 3.014 -24.371 1.825 1.00 32.23 H new ATOM 0 HZ3 TRP A 37 0.726 -20.948 0.664 1.00 12.10 H new ATOM 0 HH2 TRP A 37 1.019 -23.390 0.778 1.00 1.52 H new TER 526 TRP A 37