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 Set 1.1: A 1 LYS N :NH3+ -167:sc= -1.81 (180deg=-1.6) USER MOD Set 1.2: A 5 ASN : amide:sc= -1.64 K(o=-3.4,f=-1.9) USER MOD Single : A 1 LYS NZ :NH3+ -164:sc=-0.00497 (180deg=-0.153) 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 8 HIS : no HD1:sc= -0.97 X(o=-0.97,f=-1.4) USER MOD Single : A 9 SER OG : rot 180:sc= 0 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 81:sc= 0.0851 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) 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) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 ASN : amide:sc= -0.098 X(o=-0.098,f=-0.34) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 3.456 -0.909 -5.842 1.00 42.22 N ATOM 2 CA LYS A 1 4.794 -0.451 -6.199 1.00 72.32 C ATOM 3 C LYS A 1 5.837 -1.021 -5.243 1.00 71.02 C ATOM 4 O LYS A 1 7.032 -1.013 -5.537 1.00 65.13 O ATOM 5 CB LYS A 1 4.853 1.078 -6.183 1.00 62.24 C ATOM 6 CG LYS A 1 3.679 1.739 -6.883 1.00 54.40 C ATOM 7 CD LYS A 1 2.543 2.027 -5.915 1.00 41.12 C ATOM 8 CE LYS A 1 1.717 3.222 -6.365 1.00 55.00 C ATOM 9 NZ LYS A 1 2.452 4.504 -6.186 1.00 0.44 N ATOM 0 H1 LYS A 1 2.798 -0.697 -6.619 1.00 42.22 H new ATOM 0 H2 LYS A 1 3.474 -1.935 -5.674 1.00 42.22 H new ATOM 0 H3 LYS A 1 3.141 -0.422 -4.979 1.00 42.22 H new ATOM 0 HA LYS A 1 5.016 -0.806 -7.205 1.00 72.32 H new ATOM 0 HB2 LYS A 1 4.889 1.421 -5.149 1.00 62.24 H new ATOM 0 HB3 LYS A 1 5.778 1.403 -6.659 1.00 62.24 H new ATOM 0 HG2 LYS A 1 4.008 2.669 -7.347 1.00 54.40 H new ATOM 0 HG3 LYS A 1 3.321 1.092 -7.684 1.00 54.40 H new ATOM 0 HD2 LYS A 1 1.901 1.150 -5.834 1.00 41.12 H new ATOM 0 HD3 LYS A 1 2.949 2.218 -4.922 1.00 41.12 H new ATOM 0 HE2 LYS A 1 1.447 3.102 -7.414 1.00 55.00 H new ATOM 0 HE3 LYS A 1 0.787 3.255 -5.798 1.00 55.00 H new ATOM 0 HZ1 LYS A 1 1.783 5.298 -6.241 1.00 0.44 H new ATOM 0 HZ2 LYS A 1 2.920 4.509 -5.257 1.00 0.44 H new ATOM 0 HZ3 LYS A 1 3.167 4.601 -6.935 1.00 0.44 H new ATOM 23 N TYR A 2 5.377 -1.516 -4.099 1.00 52.45 N ATOM 24 CA TYR A 2 6.271 -2.089 -3.100 1.00 54.40 C ATOM 25 C TYR A 2 6.630 -3.529 -3.452 1.00 53.02 C ATOM 26 O TYR A 2 7.734 -3.809 -3.920 1.00 32.15 O ATOM 27 CB TYR A 2 5.622 -2.037 -1.716 1.00 11.23 C ATOM 28 CG TYR A 2 5.809 -0.714 -1.008 1.00 45.23 C ATOM 29 CD1 TYR A 2 7.025 -0.382 -0.424 1.00 24.24 C ATOM 30 CD2 TYR A 2 4.771 0.205 -0.926 1.00 14.35 C ATOM 31 CE1 TYR A 2 7.201 0.825 0.224 1.00 13.14 C ATOM 32 CE2 TYR A 2 4.937 1.416 -0.281 1.00 24.32 C ATOM 33 CZ TYR A 2 6.154 1.721 0.293 1.00 60.30 C ATOM 34 OH TYR A 2 6.325 2.925 0.936 1.00 1.03 O ATOM 0 H TYR A 2 4.390 -1.532 -3.841 1.00 52.45 H new ATOM 0 HA TYR A 2 7.187 -1.498 -3.087 1.00 54.40 H new ATOM 0 HB2 TYR A 2 4.555 -2.238 -1.816 1.00 11.23 H new ATOM 0 HB3 TYR A 2 6.039 -2.832 -1.098 1.00 11.23 H new ATOM 0 HD1 TYR A 2 7.847 -1.080 -0.478 1.00 24.24 H new ATOM 0 HD2 TYR A 2 3.817 -0.031 -1.374 1.00 14.35 H new ATOM 0 HE1 TYR A 2 8.153 1.066 0.674 1.00 13.14 H new ATOM 0 HE2 TYR A 2 4.119 2.119 -0.227 1.00 24.32 H new ATOM 0 HH TYR A 2 5.492 3.440 0.894 1.00 1.03 H new ATOM 44 N TYR A 3 5.689 -4.439 -3.225 1.00 12.41 N ATOM 45 CA TYR A 3 5.905 -5.851 -3.516 1.00 12.11 C ATOM 46 C TYR A 3 4.612 -6.516 -3.978 1.00 32.03 C ATOM 47 O TYR A 3 3.711 -6.770 -3.179 1.00 41.20 O ATOM 48 CB TYR A 3 6.448 -6.570 -2.280 1.00 65.44 C ATOM 49 CG TYR A 3 6.498 -8.074 -2.428 1.00 73.31 C ATOM 50 CD1 TYR A 3 7.240 -8.669 -3.441 1.00 1.12 C ATOM 51 CD2 TYR A 3 5.802 -8.901 -1.554 1.00 42.21 C ATOM 52 CE1 TYR A 3 7.287 -10.042 -3.580 1.00 21.52 C ATOM 53 CE2 TYR A 3 5.845 -10.276 -1.685 1.00 14.54 C ATOM 54 CZ TYR A 3 6.588 -10.841 -2.699 1.00 70.43 C ATOM 55 OH TYR A 3 6.633 -12.210 -2.834 1.00 24.24 O ATOM 0 H TYR A 3 4.769 -4.224 -2.840 1.00 12.41 H new ATOM 0 HA TYR A 3 6.637 -5.923 -4.321 1.00 12.11 H new ATOM 0 HB2 TYR A 3 7.451 -6.201 -2.067 1.00 65.44 H new ATOM 0 HB3 TYR A 3 5.826 -6.318 -1.421 1.00 65.44 H new ATOM 0 HD1 TYR A 3 7.790 -8.047 -4.132 1.00 1.12 H new ATOM 0 HD2 TYR A 3 5.218 -8.461 -0.759 1.00 42.21 H new ATOM 0 HE1 TYR A 3 7.868 -10.488 -4.374 1.00 21.52 H new ATOM 0 HE2 TYR A 3 5.299 -10.904 -0.997 1.00 14.54 H new ATOM 0 HH TYR A 3 6.088 -12.626 -2.134 1.00 24.24 H new ATOM 65 N GLY A 4 4.529 -6.797 -5.275 1.00 14.52 N ATOM 66 CA GLY A 4 3.343 -7.430 -5.822 1.00 63.12 C ATOM 67 C GLY A 4 2.924 -6.828 -7.148 1.00 52.43 C ATOM 68 O GLY A 4 2.397 -7.524 -8.015 1.00 2.10 O ATOM 0 H GLY A 4 5.261 -6.598 -5.956 1.00 14.52 H new ATOM 0 HA2 GLY A 4 3.532 -8.495 -5.954 1.00 63.12 H new ATOM 0 HA3 GLY A 4 2.524 -7.337 -5.109 1.00 63.12 H new ATOM 72 N ASN A 5 3.156 -5.529 -7.306 1.00 43.43 N ATOM 73 CA ASN A 5 2.797 -4.832 -8.536 1.00 14.31 C ATOM 74 C ASN A 5 3.912 -4.943 -9.571 1.00 23.14 C ATOM 75 O ASN A 5 4.929 -4.257 -9.479 1.00 2.22 O ATOM 76 CB ASN A 5 2.501 -3.359 -8.244 1.00 63.04 C ATOM 77 CG ASN A 5 1.051 -3.123 -7.871 1.00 34.33 C ATOM 78 OD1 ASN A 5 0.140 -3.647 -8.513 1.00 13.53 O ATOM 79 ND2 ASN A 5 0.830 -2.332 -6.828 1.00 14.34 N ATOM 0 H ASN A 5 3.591 -4.938 -6.598 1.00 43.43 H new ATOM 0 HA ASN A 5 1.902 -5.302 -8.942 1.00 14.31 H new ATOM 0 HB2 ASN A 5 3.142 -3.017 -7.432 1.00 63.04 H new ATOM 0 HB3 ASN A 5 2.750 -2.761 -9.121 1.00 63.04 H new ATOM 0 HD21 ASN A 5 -0.126 -2.137 -6.529 1.00 14.34 H new ATOM 0 HD22 ASN A 5 1.616 -1.919 -6.325 1.00 14.34 H new ATOM 86 N GLY A 6 3.713 -5.813 -10.556 1.00 64.13 N ATOM 87 CA GLY A 6 4.710 -5.998 -11.595 1.00 23.55 C ATOM 88 C GLY A 6 4.486 -5.085 -12.783 1.00 42.21 C ATOM 89 O GLY A 6 5.024 -5.319 -13.865 1.00 44.43 O ATOM 0 H GLY A 6 2.880 -6.393 -10.653 1.00 64.13 H new ATOM 0 HA2 GLY A 6 5.701 -5.813 -11.180 1.00 23.55 H new ATOM 0 HA3 GLY A 6 4.693 -7.035 -11.930 1.00 23.55 H new ATOM 93 N VAL A 7 3.688 -4.041 -12.583 1.00 72.00 N ATOM 94 CA VAL A 7 3.393 -3.089 -13.647 1.00 71.02 C ATOM 95 C VAL A 7 4.564 -2.140 -13.876 1.00 20.12 C ATOM 96 O VAL A 7 4.726 -1.587 -14.964 1.00 71.12 O ATOM 97 CB VAL A 7 2.132 -2.264 -13.328 1.00 42.54 C ATOM 98 CG1 VAL A 7 1.820 -1.304 -14.466 1.00 44.44 C ATOM 99 CG2 VAL A 7 0.950 -3.181 -13.055 1.00 22.11 C ATOM 0 H VAL A 7 3.234 -3.833 -11.694 1.00 72.00 H new ATOM 0 HA VAL A 7 3.218 -3.670 -14.552 1.00 71.02 H new ATOM 0 HB VAL A 7 2.322 -1.676 -12.430 1.00 42.54 H new ATOM 0 HG11 VAL A 7 0.926 -0.730 -14.223 1.00 44.44 H new ATOM 0 HG12 VAL A 7 2.660 -0.624 -14.609 1.00 44.44 H new ATOM 0 HG13 VAL A 7 1.650 -1.869 -15.382 1.00 44.44 H new ATOM 0 HG21 VAL A 7 0.068 -2.581 -12.831 1.00 22.11 H new ATOM 0 HG22 VAL A 7 0.757 -3.797 -13.933 1.00 22.11 H new ATOM 0 HG23 VAL A 7 1.177 -3.823 -12.204 1.00 22.11 H new ATOM 109 N HIS A 8 5.380 -1.956 -12.842 1.00 53.25 N ATOM 110 CA HIS A 8 6.538 -1.074 -12.931 1.00 1.14 C ATOM 111 C HIS A 8 7.686 -1.757 -13.668 1.00 2.04 C ATOM 112 O HIS A 8 8.706 -1.134 -13.961 1.00 42.34 O ATOM 113 CB HIS A 8 6.993 -0.653 -11.533 1.00 13.12 C ATOM 114 CG HIS A 8 6.051 0.296 -10.857 1.00 61.12 C ATOM 115 ND1 HIS A 8 4.688 0.093 -10.803 1.00 23.33 N ATOM 116 CD2 HIS A 8 6.283 1.458 -10.204 1.00 1.33 C ATOM 117 CE1 HIS A 8 4.123 1.090 -10.147 1.00 34.05 C ATOM 118 NE2 HIS A 8 5.069 1.932 -9.772 1.00 13.11 N ATOM 0 H HIS A 8 5.260 -2.406 -11.934 1.00 53.25 H new ATOM 0 HA HIS A 8 6.246 -0.187 -13.493 1.00 1.14 H new ATOM 0 HB2 HIS A 8 7.106 -1.543 -10.913 1.00 13.12 H new ATOM 0 HB3 HIS A 8 7.976 -0.187 -11.605 1.00 13.12 H new ATOM 0 HD2 HIS A 8 7.244 1.926 -10.051 1.00 1.33 H new ATOM 0 HE1 HIS A 8 3.067 1.199 -9.950 1.00 34.05 H new ATOM 0 HE2 HIS A 8 4.922 2.794 -9.247 1.00 13.11 H new ATOM 126 N SER A 9 7.513 -3.041 -13.963 1.00 33.44 N ATOM 127 CA SER A 9 8.536 -3.810 -14.661 1.00 61.30 C ATOM 128 C SER A 9 9.903 -3.609 -14.014 1.00 10.01 C ATOM 129 O SER A 9 10.870 -3.237 -14.679 1.00 62.14 O ATOM 130 CB SER A 9 8.592 -3.404 -16.135 1.00 2.11 C ATOM 131 OG SER A 9 7.337 -2.918 -16.578 1.00 40.10 O ATOM 0 H SER A 9 6.673 -3.571 -13.729 1.00 33.44 H new ATOM 0 HA SER A 9 8.273 -4.865 -14.592 1.00 61.30 H new ATOM 0 HB2 SER A 9 9.353 -2.636 -16.275 1.00 2.11 H new ATOM 0 HB3 SER A 9 8.888 -4.261 -16.740 1.00 2.11 H new ATOM 0 HG SER A 9 7.400 -2.664 -17.522 1.00 40.10 H new ATOM 137 N THR A 10 9.976 -3.858 -12.710 1.00 12.52 N ATOM 138 CA THR A 10 11.222 -3.703 -11.971 1.00 24.12 C ATOM 139 C THR A 10 12.243 -4.756 -12.388 1.00 11.12 C ATOM 140 O THR A 10 13.417 -4.674 -12.028 1.00 24.33 O ATOM 141 CB THR A 10 10.991 -3.803 -10.451 1.00 53.32 C ATOM 142 OG1 THR A 10 10.595 -5.134 -10.102 1.00 53.23 O ATOM 143 CG2 THR A 10 9.924 -2.816 -10.001 1.00 31.23 C ATOM 0 H THR A 10 9.186 -4.168 -12.144 1.00 12.52 H new ATOM 0 HA THR A 10 11.608 -2.712 -12.208 1.00 24.12 H new ATOM 0 HB THR A 10 11.926 -3.559 -9.946 1.00 53.32 H new ATOM 0 HG1 THR A 10 10.452 -5.190 -9.134 1.00 53.23 H new ATOM 0 HG21 THR A 10 9.778 -2.904 -8.925 1.00 31.23 H new ATOM 0 HG22 THR A 10 10.242 -1.802 -10.242 1.00 31.23 H new ATOM 0 HG23 THR A 10 8.987 -3.034 -10.514 1.00 31.23 H new ATOM 151 N LYS A 11 11.788 -5.745 -13.150 1.00 41.30 N ATOM 152 CA LYS A 11 12.662 -6.814 -13.619 1.00 13.12 C ATOM 153 C LYS A 11 13.886 -6.244 -14.329 1.00 32.54 C ATOM 154 O LYS A 11 14.935 -6.885 -14.386 1.00 64.15 O ATOM 155 CB LYS A 11 11.899 -7.746 -14.563 1.00 23.31 C ATOM 156 CG LYS A 11 12.782 -8.781 -15.239 1.00 74.22 C ATOM 157 CD LYS A 11 13.267 -8.299 -16.596 1.00 75.32 C ATOM 158 CE LYS A 11 13.541 -9.464 -17.536 1.00 2.34 C ATOM 159 NZ LYS A 11 12.311 -9.899 -18.253 1.00 64.52 N ATOM 0 H LYS A 11 10.819 -5.828 -13.456 1.00 41.30 H new ATOM 0 HA LYS A 11 12.999 -7.382 -12.752 1.00 13.12 H new ATOM 0 HB2 LYS A 11 11.117 -8.258 -14.002 1.00 23.31 H new ATOM 0 HB3 LYS A 11 11.403 -7.148 -15.328 1.00 23.31 H new ATOM 0 HG2 LYS A 11 13.639 -9.001 -14.602 1.00 74.22 H new ATOM 0 HG3 LYS A 11 12.227 -9.711 -15.359 1.00 74.22 H new ATOM 0 HD2 LYS A 11 12.519 -7.641 -17.038 1.00 75.32 H new ATOM 0 HD3 LYS A 11 14.175 -7.710 -16.471 1.00 75.32 H new ATOM 0 HE2 LYS A 11 14.301 -9.174 -18.262 1.00 2.34 H new ATOM 0 HE3 LYS A 11 13.946 -10.302 -16.968 1.00 2.34 H new ATOM 0 HZ1 LYS A 11 12.539 -10.694 -18.883 1.00 64.52 H new ATOM 0 HZ2 LYS A 11 11.594 -10.200 -17.562 1.00 64.52 H new ATOM 0 HZ3 LYS A 11 11.939 -9.107 -18.815 1.00 64.52 H new ATOM 173 N SER A 12 13.744 -5.037 -14.866 1.00 64.11 N ATOM 174 CA SER A 12 14.838 -4.383 -15.574 1.00 44.40 C ATOM 175 C SER A 12 16.025 -4.150 -14.644 1.00 63.31 C ATOM 176 O SER A 12 17.169 -4.063 -15.089 1.00 21.33 O ATOM 177 CB SER A 12 14.369 -3.051 -16.162 1.00 53.34 C ATOM 178 OG SER A 12 13.179 -3.217 -16.914 1.00 40.42 O ATOM 0 H SER A 12 12.883 -4.492 -14.824 1.00 64.11 H new ATOM 0 HA SER A 12 15.156 -5.039 -16.385 1.00 44.40 H new ATOM 0 HB2 SER A 12 14.198 -2.335 -15.358 1.00 53.34 H new ATOM 0 HB3 SER A 12 15.150 -2.635 -16.798 1.00 53.34 H new ATOM 0 HG SER A 12 12.409 -3.237 -16.308 1.00 40.42 H new ATOM 184 N GLY A 13 15.744 -4.051 -13.348 1.00 55.44 N ATOM 185 CA GLY A 13 16.797 -3.829 -12.375 1.00 71.20 C ATOM 186 C GLY A 13 16.265 -3.315 -11.052 1.00 30.21 C ATOM 187 O GLY A 13 16.905 -3.477 -10.013 1.00 10.20 O ATOM 0 H GLY A 13 14.805 -4.121 -12.955 1.00 55.44 H new ATOM 0 HA2 GLY A 13 17.336 -4.762 -12.209 1.00 71.20 H new ATOM 0 HA3 GLY A 13 17.514 -3.114 -12.777 1.00 71.20 H new ATOM 191 N SER A 14 15.091 -2.693 -11.089 1.00 42.55 N ATOM 192 CA SER A 14 14.476 -2.148 -9.885 1.00 10.12 C ATOM 193 C SER A 14 14.133 -3.261 -8.899 1.00 51.23 C ATOM 194 O SER A 14 13.884 -3.007 -7.721 1.00 5.32 O ATOM 195 CB SER A 14 13.214 -1.361 -10.242 1.00 53.14 C ATOM 196 OG SER A 14 13.420 0.032 -10.087 1.00 1.45 O ATOM 0 H SER A 14 14.547 -2.554 -11.940 1.00 42.55 H new ATOM 0 HA SER A 14 15.193 -1.476 -9.413 1.00 10.12 H new ATOM 0 HB2 SER A 14 12.926 -1.577 -11.271 1.00 53.14 H new ATOM 0 HB3 SER A 14 12.389 -1.683 -9.606 1.00 53.14 H new ATOM 0 HG SER A 14 12.599 0.512 -10.323 1.00 1.45 H new ATOM 202 N SER A 15 14.121 -4.496 -9.391 1.00 44.43 N ATOM 203 CA SER A 15 13.805 -5.648 -8.556 1.00 62.31 C ATOM 204 C SER A 15 14.919 -5.910 -7.547 1.00 12.55 C ATOM 205 O SER A 15 14.659 -6.218 -6.384 1.00 35.15 O ATOM 206 CB SER A 15 13.587 -6.889 -9.424 1.00 71.11 C ATOM 207 OG SER A 15 12.975 -7.930 -8.682 1.00 2.33 O ATOM 0 H SER A 15 14.327 -4.724 -10.364 1.00 44.43 H new ATOM 0 HA SER A 15 12.888 -5.429 -8.010 1.00 62.31 H new ATOM 0 HB2 SER A 15 12.963 -6.633 -10.280 1.00 71.11 H new ATOM 0 HB3 SER A 15 14.543 -7.233 -9.819 1.00 71.11 H new ATOM 0 HG SER A 15 12.845 -8.711 -9.260 1.00 2.33 H new ATOM 213 N VAL A 16 16.162 -5.784 -8.000 1.00 51.53 N ATOM 214 CA VAL A 16 17.317 -6.005 -7.138 1.00 54.50 C ATOM 215 C VAL A 16 17.469 -4.877 -6.123 1.00 55.13 C ATOM 216 O VAL A 16 18.019 -5.073 -5.041 1.00 13.35 O ATOM 217 CB VAL A 16 18.615 -6.121 -7.958 1.00 3.11 C ATOM 218 CG1 VAL A 16 19.802 -6.388 -7.044 1.00 74.33 C ATOM 219 CG2 VAL A 16 18.485 -7.212 -9.009 1.00 70.54 C ATOM 0 H VAL A 16 16.395 -5.530 -8.960 1.00 51.53 H new ATOM 0 HA VAL A 16 17.144 -6.943 -6.611 1.00 54.50 H new ATOM 0 HB VAL A 16 18.787 -5.174 -8.470 1.00 3.11 H new ATOM 0 HG11 VAL A 16 20.710 -6.467 -7.641 1.00 74.33 H new ATOM 0 HG12 VAL A 16 19.905 -5.568 -6.333 1.00 74.33 H new ATOM 0 HG13 VAL A 16 19.642 -7.320 -6.502 1.00 74.33 H new ATOM 0 HG21 VAL A 16 19.411 -7.280 -9.579 1.00 70.54 H new ATOM 0 HG22 VAL A 16 18.289 -8.166 -8.520 1.00 70.54 H new ATOM 0 HG23 VAL A 16 17.662 -6.973 -9.682 1.00 70.54 H new ATOM 229 N ASN A 17 16.976 -3.696 -6.482 1.00 2.54 N ATOM 230 CA ASN A 17 17.057 -2.535 -5.602 1.00 22.11 C ATOM 231 C ASN A 17 16.024 -2.628 -4.483 1.00 4.13 C ATOM 232 O ASN A 17 16.368 -2.875 -3.327 1.00 33.23 O ATOM 233 CB ASN A 17 16.846 -1.248 -6.401 1.00 14.41 C ATOM 234 CG ASN A 17 18.154 -0.600 -6.811 1.00 2.13 C ATOM 235 OD1 ASN A 17 18.661 0.289 -6.126 1.00 54.33 O ATOM 236 ND2 ASN A 17 18.708 -1.044 -7.933 1.00 51.00 N ATOM 0 H ASN A 17 16.517 -3.518 -7.375 1.00 2.54 H new ATOM 0 HA ASN A 17 18.051 -2.518 -5.154 1.00 22.11 H new ATOM 0 HB2 ASN A 17 16.258 -1.469 -7.292 1.00 14.41 H new ATOM 0 HB3 ASN A 17 16.267 -0.544 -5.804 1.00 14.41 H new ATOM 0 HD21 ASN A 17 19.589 -0.646 -8.259 1.00 51.00 H new ATOM 0 HD22 ASN A 17 18.253 -1.783 -8.469 1.00 51.00 H new ATOM 243 N TRP A 18 14.760 -2.428 -4.835 1.00 34.42 N ATOM 244 CA TRP A 18 13.676 -2.490 -3.860 1.00 63.11 C ATOM 245 C TRP A 18 13.603 -3.869 -3.214 1.00 23.21 C ATOM 246 O TRP A 18 13.439 -3.989 -2.001 1.00 2.45 O ATOM 247 CB TRP A 18 12.342 -2.155 -4.528 1.00 72.13 C ATOM 248 CG TRP A 18 12.423 -0.989 -5.466 1.00 64.14 C ATOM 249 CD1 TRP A 18 11.893 -0.909 -6.722 1.00 61.04 C ATOM 250 CD2 TRP A 18 13.075 0.262 -5.223 1.00 44.25 C ATOM 251 NE1 TRP A 18 12.176 0.317 -7.275 1.00 23.20 N ATOM 252 CE2 TRP A 18 12.900 1.054 -6.375 1.00 53.03 C ATOM 253 CE3 TRP A 18 13.789 0.792 -4.145 1.00 34.33 C ATOM 254 CZ2 TRP A 18 13.413 2.344 -6.476 1.00 53.44 C ATOM 255 CZ3 TRP A 18 14.297 2.072 -4.247 1.00 4.41 C ATOM 256 CH2 TRP A 18 14.107 2.837 -5.405 1.00 51.52 C ATOM 0 H TRP A 18 14.459 -2.222 -5.788 1.00 34.42 H new ATOM 0 HA TRP A 18 13.879 -1.755 -3.081 1.00 63.11 H new ATOM 0 HB2 TRP A 18 11.989 -3.029 -5.076 1.00 72.13 H new ATOM 0 HB3 TRP A 18 11.602 -1.941 -3.757 1.00 72.13 H new ATOM 0 HD1 TRP A 18 11.334 -1.694 -7.209 1.00 61.04 H new ATOM 0 HE1 TRP A 18 11.893 0.628 -8.204 1.00 23.20 H new ATOM 0 HE3 TRP A 18 13.941 0.211 -3.248 1.00 34.33 H new ATOM 0 HZ2 TRP A 18 13.268 2.935 -7.368 1.00 53.44 H new ATOM 0 HZ3 TRP A 18 14.850 2.491 -3.419 1.00 4.41 H new ATOM 0 HH2 TRP A 18 14.516 3.835 -5.453 1.00 51.52 H new ATOM 267 N GLY A 19 13.727 -4.909 -4.033 1.00 34.40 N ATOM 268 CA GLY A 19 13.672 -6.267 -3.522 1.00 11.51 C ATOM 269 C GLY A 19 14.634 -6.493 -2.373 1.00 4.51 C ATOM 270 O GLY A 19 14.353 -7.273 -1.464 1.00 51.02 O ATOM 0 H GLY A 19 13.865 -4.836 -5.041 1.00 34.40 H new ATOM 0 HA2 GLY A 19 12.657 -6.486 -3.191 1.00 11.51 H new ATOM 0 HA3 GLY A 19 13.902 -6.965 -4.327 1.00 11.51 H new ATOM 274 N GLU A 20 15.774 -5.809 -2.414 1.00 71.12 N ATOM 275 CA GLU A 20 16.782 -5.942 -1.369 1.00 31.11 C ATOM 276 C GLU A 20 16.172 -5.702 0.009 1.00 33.10 C ATOM 277 O GLU A 20 16.508 -6.385 0.976 1.00 5.30 O ATOM 278 CB GLU A 20 17.930 -4.959 -1.609 1.00 31.34 C ATOM 279 CG GLU A 20 19.307 -5.586 -1.470 1.00 71.31 C ATOM 280 CD GLU A 20 20.201 -4.825 -0.511 1.00 32.05 C ATOM 281 OE1 GLU A 20 19.838 -4.716 0.679 1.00 11.42 O ATOM 282 OE2 GLU A 20 21.264 -4.339 -0.950 1.00 51.22 O ATOM 0 H GLU A 20 16.022 -5.158 -3.159 1.00 71.12 H new ATOM 0 HA GLU A 20 17.171 -6.960 -1.403 1.00 31.11 H new ATOM 0 HB2 GLU A 20 17.832 -4.536 -2.609 1.00 31.34 H new ATOM 0 HB3 GLU A 20 17.843 -4.133 -0.903 1.00 31.34 H new ATOM 0 HG2 GLU A 20 19.201 -6.614 -1.123 1.00 71.31 H new ATOM 0 HG3 GLU A 20 19.784 -5.628 -2.449 1.00 71.31 H new ATOM 289 N ALA A 21 15.273 -4.727 0.090 1.00 55.22 N ATOM 290 CA ALA A 21 14.614 -4.397 1.348 1.00 61.13 C ATOM 291 C ALA A 21 13.700 -5.530 1.802 1.00 13.31 C ATOM 292 O ALA A 21 13.847 -6.055 2.906 1.00 63.44 O ATOM 293 CB ALA A 21 13.825 -3.104 1.207 1.00 3.43 C ATOM 0 H ALA A 21 14.984 -4.151 -0.701 1.00 55.22 H new ATOM 0 HA ALA A 21 15.383 -4.259 2.108 1.00 61.13 H new ATOM 0 HB1 ALA A 21 13.338 -2.870 2.154 1.00 3.43 H new ATOM 0 HB2 ALA A 21 14.501 -2.293 0.936 1.00 3.43 H new ATOM 0 HB3 ALA A 21 13.070 -3.222 0.430 1.00 3.43 H new ATOM 299 N PHE A 22 12.754 -5.901 0.945 1.00 4.10 N ATOM 300 CA PHE A 22 11.815 -6.971 1.260 1.00 55.55 C ATOM 301 C PHE A 22 12.554 -8.253 1.630 1.00 0.34 C ATOM 302 O PHE A 22 12.041 -9.083 2.380 1.00 31.23 O ATOM 303 CB PHE A 22 10.887 -7.229 0.070 1.00 31.24 C ATOM 304 CG PHE A 22 10.090 -6.025 -0.341 1.00 51.52 C ATOM 305 CD1 PHE A 22 8.863 -5.756 0.244 1.00 2.10 C ATOM 306 CD2 PHE A 22 10.567 -5.161 -1.314 1.00 43.00 C ATOM 307 CE1 PHE A 22 8.127 -4.648 -0.132 1.00 43.02 C ATOM 308 CE2 PHE A 22 9.836 -4.051 -1.694 1.00 22.40 C ATOM 309 CZ PHE A 22 8.614 -3.795 -1.103 1.00 62.23 C ATOM 0 H PHE A 22 12.618 -5.477 0.028 1.00 4.10 H new ATOM 0 HA PHE A 22 11.219 -6.657 2.117 1.00 55.55 H new ATOM 0 HB2 PHE A 22 11.482 -7.567 -0.778 1.00 31.24 H new ATOM 0 HB3 PHE A 22 10.203 -8.039 0.322 1.00 31.24 H new ATOM 0 HD1 PHE A 22 8.477 -6.420 1.003 1.00 2.10 H new ATOM 0 HD2 PHE A 22 11.521 -5.357 -1.781 1.00 43.00 H new ATOM 0 HE1 PHE A 22 7.173 -4.450 0.333 1.00 43.02 H new ATOM 0 HE2 PHE A 22 10.220 -3.385 -2.452 1.00 22.40 H new ATOM 0 HZ PHE A 22 8.040 -2.929 -1.400 1.00 62.23 H new ATOM 319 N SER A 23 13.763 -8.407 1.099 1.00 54.50 N ATOM 320 CA SER A 23 14.572 -9.589 1.370 1.00 51.11 C ATOM 321 C SER A 23 14.731 -9.806 2.872 1.00 72.14 C ATOM 322 O SER A 23 14.725 -10.940 3.350 1.00 44.11 O ATOM 323 CB SER A 23 15.948 -9.452 0.714 1.00 35.55 C ATOM 324 OG SER A 23 16.563 -10.719 0.552 1.00 52.42 O ATOM 0 H SER A 23 14.204 -7.728 0.479 1.00 54.50 H new ATOM 0 HA SER A 23 14.060 -10.454 0.948 1.00 51.11 H new ATOM 0 HB2 SER A 23 15.845 -8.967 -0.257 1.00 35.55 H new ATOM 0 HB3 SER A 23 16.584 -8.811 1.325 1.00 35.55 H new ATOM 0 HG SER A 23 17.440 -10.605 0.130 1.00 52.42 H new ATOM 330 N ALA A 24 14.872 -8.710 3.610 1.00 62.11 N ATOM 331 CA ALA A 24 15.031 -8.779 5.057 1.00 33.12 C ATOM 332 C ALA A 24 13.870 -9.529 5.701 1.00 15.45 C ATOM 333 O ALA A 24 14.074 -10.471 6.465 1.00 33.32 O ATOM 334 CB ALA A 24 15.148 -7.380 5.643 1.00 52.44 C ATOM 0 H ALA A 24 14.879 -7.764 3.229 1.00 62.11 H new ATOM 0 HA ALA A 24 15.948 -9.328 5.271 1.00 33.12 H new ATOM 0 HB1 ALA A 24 15.266 -7.447 6.724 1.00 52.44 H new ATOM 0 HB2 ALA A 24 16.015 -6.877 5.214 1.00 52.44 H new ATOM 0 HB3 ALA A 24 14.247 -6.812 5.411 1.00 52.44 H new ATOM 340 N GLY A 25 12.649 -9.102 5.389 1.00 64.54 N ATOM 341 CA GLY A 25 11.474 -9.744 5.947 1.00 74.42 C ATOM 342 C GLY A 25 11.410 -11.223 5.620 1.00 24.22 C ATOM 343 O GLY A 25 10.878 -12.016 6.397 1.00 11.11 O ATOM 0 H GLY A 25 12.454 -8.323 4.760 1.00 64.54 H new ATOM 0 HA2 GLY A 25 11.472 -9.614 7.029 1.00 74.42 H new ATOM 0 HA3 GLY A 25 10.579 -9.252 5.566 1.00 74.42 H new ATOM 347 N VAL A 26 11.954 -11.597 4.466 1.00 52.41 N ATOM 348 CA VAL A 26 11.956 -12.990 4.038 1.00 65.35 C ATOM 349 C VAL A 26 12.816 -13.847 4.960 1.00 32.22 C ATOM 350 O VAL A 26 12.392 -14.913 5.408 1.00 23.15 O ATOM 351 CB VAL A 26 12.473 -13.133 2.594 1.00 44.44 C ATOM 352 CG1 VAL A 26 12.482 -14.594 2.171 1.00 5.21 C ATOM 353 CG2 VAL A 26 11.629 -12.299 1.641 1.00 5.04 C ATOM 0 H VAL A 26 12.399 -10.954 3.811 1.00 52.41 H new ATOM 0 HA VAL A 26 10.923 -13.336 4.083 1.00 65.35 H new ATOM 0 HB VAL A 26 13.497 -12.763 2.556 1.00 44.44 H new ATOM 0 HG11 VAL A 26 12.850 -14.674 1.148 1.00 5.21 H new ATOM 0 HG12 VAL A 26 13.132 -15.161 2.837 1.00 5.21 H new ATOM 0 HG13 VAL A 26 11.470 -14.995 2.225 1.00 5.21 H new ATOM 0 HG21 VAL A 26 12.008 -12.412 0.625 1.00 5.04 H new ATOM 0 HG22 VAL A 26 10.593 -12.637 1.681 1.00 5.04 H new ATOM 0 HG23 VAL A 26 11.680 -11.250 1.933 1.00 5.04 H new ATOM 363 N HIS A 27 14.026 -13.374 5.241 1.00 20.30 N ATOM 364 CA HIS A 27 14.946 -14.097 6.112 1.00 0.12 C ATOM 365 C HIS A 27 14.386 -14.201 7.527 1.00 14.24 C ATOM 366 O HIS A 27 14.757 -15.095 8.288 1.00 11.43 O ATOM 367 CB HIS A 27 16.308 -13.402 6.140 1.00 15.11 C ATOM 368 CG HIS A 27 17.455 -14.340 6.357 1.00 73.11 C ATOM 369 ND1 HIS A 27 18.075 -15.021 5.330 1.00 13.43 N ATOM 370 CD2 HIS A 27 18.095 -14.708 7.491 1.00 23.00 C ATOM 371 CE1 HIS A 27 19.046 -15.768 5.824 1.00 51.12 C ATOM 372 NE2 HIS A 27 19.080 -15.596 7.133 1.00 53.01 N ATOM 0 H HIS A 27 14.392 -12.494 4.878 1.00 20.30 H new ATOM 0 HA HIS A 27 15.068 -15.104 5.714 1.00 0.12 H new ATOM 0 HB2 HIS A 27 16.456 -12.872 5.199 1.00 15.11 H new ATOM 0 HB3 HIS A 27 16.308 -12.652 6.931 1.00 15.11 H new ATOM 0 HD2 HIS A 27 17.873 -14.367 8.491 1.00 23.00 H new ATOM 0 HE1 HIS A 27 19.701 -16.410 5.254 1.00 51.12 H new ATOM 0 HE2 HIS A 27 19.732 -16.049 7.774 1.00 53.01 H new ATOM 380 N ARG A 28 13.491 -13.281 7.873 1.00 11.04 N ATOM 381 CA ARG A 28 12.881 -13.268 9.198 1.00 62.33 C ATOM 382 C ARG A 28 12.010 -14.503 9.407 1.00 73.22 C ATOM 383 O ARG A 28 12.085 -15.161 10.446 1.00 54.52 O ATOM 384 CB ARG A 28 12.043 -12.002 9.385 1.00 64.04 C ATOM 385 CG ARG A 28 12.698 -10.966 10.284 1.00 51.24 C ATOM 386 CD ARG A 28 13.533 -9.980 9.481 1.00 32.03 C ATOM 387 NE ARG A 28 13.840 -8.774 10.246 1.00 62.14 N ATOM 388 CZ ARG A 28 14.747 -8.730 11.215 1.00 10.13 C ATOM 389 NH1 ARG A 28 15.432 -9.819 11.537 1.00 41.50 N ATOM 390 NH2 ARG A 28 14.970 -7.595 11.865 1.00 3.22 N ATOM 0 H ARG A 28 13.172 -12.535 7.255 1.00 11.04 H new ATOM 0 HA ARG A 28 13.681 -13.279 9.939 1.00 62.33 H new ATOM 0 HB2 ARG A 28 11.852 -11.555 8.409 1.00 64.04 H new ATOM 0 HB3 ARG A 28 11.075 -12.276 9.805 1.00 64.04 H new ATOM 0 HG2 ARG A 28 11.930 -10.427 10.839 1.00 51.24 H new ATOM 0 HG3 ARG A 28 13.330 -11.467 11.018 1.00 51.24 H new ATOM 0 HD2 ARG A 28 14.462 -10.459 9.171 1.00 32.03 H new ATOM 0 HD3 ARG A 28 12.997 -9.706 8.572 1.00 32.03 H new ATOM 0 HE ARG A 28 13.330 -7.919 10.024 1.00 62.14 H new ATOM 0 HH11 ARG A 28 15.263 -10.693 11.040 1.00 41.50 H new ATOM 0 HH12 ARG A 28 16.128 -9.782 12.282 1.00 41.50 H new ATOM 0 HH21 ARG A 28 14.445 -6.756 11.621 1.00 3.22 H new ATOM 0 HH22 ARG A 28 15.667 -7.562 12.609 1.00 3.22 H new ATOM 404 N LEU A 29 11.183 -14.813 8.414 1.00 43.42 N ATOM 405 CA LEU A 29 10.296 -15.969 8.488 1.00 5.45 C ATOM 406 C LEU A 29 11.096 -17.261 8.614 1.00 23.33 C ATOM 407 O LEU A 29 10.609 -18.254 9.153 1.00 73.51 O ATOM 408 CB LEU A 29 9.400 -16.029 7.251 1.00 55.22 C ATOM 409 CG LEU A 29 10.002 -16.703 6.018 1.00 73.33 C ATOM 410 CD1 LEU A 29 9.580 -18.163 5.949 1.00 44.04 C ATOM 411 CD2 LEU A 29 9.589 -15.967 4.752 1.00 52.42 C ATOM 0 H LEU A 29 11.108 -14.280 7.548 1.00 43.42 H new ATOM 0 HA LEU A 29 9.672 -15.861 9.375 1.00 5.45 H new ATOM 0 HB2 LEU A 29 8.483 -16.555 7.516 1.00 55.22 H new ATOM 0 HB3 LEU A 29 9.117 -15.011 6.982 1.00 55.22 H new ATOM 0 HG LEU A 29 11.088 -16.663 6.100 1.00 73.33 H new ATOM 0 HD11 LEU A 29 10.018 -18.627 5.065 1.00 44.04 H new ATOM 0 HD12 LEU A 29 9.926 -18.684 6.841 1.00 44.04 H new ATOM 0 HD13 LEU A 29 8.493 -18.225 5.891 1.00 44.04 H new ATOM 0 HD21 LEU A 29 10.027 -16.461 3.885 1.00 52.42 H new ATOM 0 HD22 LEU A 29 8.503 -15.975 4.664 1.00 52.42 H new ATOM 0 HD23 LEU A 29 9.941 -14.937 4.799 1.00 52.42 H new ATOM 423 N ALA A 30 12.328 -17.240 8.115 1.00 11.03 N ATOM 424 CA ALA A 30 13.197 -18.409 8.176 1.00 51.43 C ATOM 425 C ALA A 30 13.322 -18.927 9.604 1.00 15.15 C ATOM 426 O ALA A 30 13.222 -20.128 9.850 1.00 64.34 O ATOM 427 CB ALA A 30 14.570 -18.075 7.612 1.00 40.04 C ATOM 0 H ALA A 30 12.746 -16.426 7.664 1.00 11.03 H new ATOM 0 HA ALA A 30 12.748 -19.196 7.570 1.00 51.43 H new ATOM 0 HB1 ALA A 30 15.209 -18.957 7.664 1.00 40.04 H new ATOM 0 HB2 ALA A 30 14.470 -17.760 6.573 1.00 40.04 H new ATOM 0 HB3 ALA A 30 15.016 -17.269 8.194 1.00 40.04 H new ATOM 433 N ASN A 31 13.540 -18.012 10.544 1.00 62.32 N ATOM 434 CA ASN A 31 13.680 -18.378 11.949 1.00 53.13 C ATOM 435 C ASN A 31 12.333 -18.318 12.663 1.00 73.43 C ATOM 436 O ASN A 31 12.111 -19.015 13.652 1.00 62.52 O ATOM 437 CB ASN A 31 14.679 -17.449 12.642 1.00 34.31 C ATOM 438 CG ASN A 31 15.062 -17.941 14.024 1.00 22.33 C ATOM 439 OD1 ASN A 31 14.482 -17.524 15.027 1.00 62.11 O ATOM 440 ND2 ASN A 31 16.044 -18.833 14.083 1.00 23.22 N ATOM 0 H ASN A 31 13.623 -17.013 10.358 1.00 62.32 H new ATOM 0 HA ASN A 31 14.052 -19.402 11.997 1.00 53.13 H new ATOM 0 HB2 ASN A 31 15.576 -17.362 12.029 1.00 34.31 H new ATOM 0 HB3 ASN A 31 14.249 -16.451 12.721 1.00 34.31 H new ATOM 0 HD21 ASN A 31 16.346 -19.201 14.985 1.00 23.22 H new ATOM 0 HD22 ASN A 31 16.497 -19.151 13.226 1.00 23.22 H new ATOM 447 N GLY A 32 11.435 -17.480 12.153 1.00 62.22 N ATOM 448 CA GLY A 32 10.121 -17.345 12.754 1.00 61.14 C ATOM 449 C GLY A 32 9.043 -18.049 11.954 1.00 71.11 C ATOM 450 O GLY A 32 8.798 -19.240 12.143 1.00 53.23 O ATOM 0 H GLY A 32 11.594 -16.892 11.335 1.00 62.22 H new ATOM 0 HA2 GLY A 32 10.144 -17.752 13.765 1.00 61.14 H new ATOM 0 HA3 GLY A 32 9.872 -16.288 12.842 1.00 61.14 H new ATOM 454 N GLY A 33 8.395 -17.310 11.058 1.00 70.41 N ATOM 455 CA GLY A 33 7.343 -17.888 10.241 1.00 3.25 C ATOM 456 C GLY A 33 6.372 -16.845 9.724 1.00 5.00 C ATOM 457 O GLY A 33 5.996 -15.924 10.448 1.00 22.30 O ATOM 0 H GLY A 33 8.580 -16.322 10.883 1.00 70.41 H new ATOM 0 HA2 GLY A 33 7.790 -18.414 9.397 1.00 3.25 H new ATOM 0 HA3 GLY A 33 6.798 -18.629 10.826 1.00 3.25 H new ATOM 461 N ASN A 34 5.967 -16.988 8.466 1.00 21.54 N ATOM 462 CA ASN A 34 5.036 -16.049 7.852 1.00 73.52 C ATOM 463 C ASN A 34 5.622 -14.641 7.824 1.00 61.34 C ATOM 464 O ASN A 34 5.143 -13.744 8.516 1.00 25.21 O ATOM 465 CB ASN A 34 3.707 -16.046 8.611 1.00 4.30 C ATOM 466 CG ASN A 34 3.282 -17.437 9.038 1.00 34.21 C ATOM 467 OD1 ASN A 34 3.481 -17.835 10.186 1.00 2.40 O ATOM 468 ND2 ASN A 34 2.692 -18.185 8.113 1.00 75.20 N ATOM 0 H ASN A 34 6.269 -17.745 7.852 1.00 21.54 H new ATOM 0 HA ASN A 34 4.860 -16.370 6.825 1.00 73.52 H new ATOM 0 HB2 ASN A 34 3.796 -15.410 9.492 1.00 4.30 H new ATOM 0 HB3 ASN A 34 2.932 -15.610 7.980 1.00 4.30 H new ATOM 0 HD21 ASN A 34 2.384 -19.130 8.342 1.00 75.20 H new ATOM 0 HD22 ASN A 34 2.547 -17.815 7.174 1.00 75.20 H new ATOM 475 N GLY A 35 6.662 -14.455 7.017 1.00 64.25 N ATOM 476 CA GLY A 35 7.297 -13.154 6.912 1.00 20.33 C ATOM 477 C GLY A 35 6.467 -12.166 6.117 1.00 71.30 C ATOM 478 O GLY A 35 5.583 -11.505 6.663 1.00 24.32 O ATOM 0 H GLY A 35 7.076 -15.182 6.434 1.00 64.25 H new ATOM 0 HA2 GLY A 35 7.471 -12.756 7.912 1.00 20.33 H new ATOM 0 HA3 GLY A 35 8.273 -13.267 6.440 1.00 20.33 H new ATOM 482 N PHE A 36 6.752 -12.063 4.823 1.00 34.40 N ATOM 483 CA PHE A 36 6.026 -11.147 3.951 1.00 4.53 C ATOM 484 C PHE A 36 5.106 -11.910 3.004 1.00 33.31 C ATOM 485 O PHE A 36 4.774 -11.428 1.921 1.00 61.30 O ATOM 486 CB PHE A 36 7.007 -10.290 3.147 1.00 21.43 C ATOM 487 CG PHE A 36 7.457 -9.054 3.872 1.00 54.34 C ATOM 488 CD1 PHE A 36 7.884 -9.122 5.188 1.00 70.43 C ATOM 489 CD2 PHE A 36 7.451 -7.822 3.236 1.00 21.43 C ATOM 490 CE1 PHE A 36 8.299 -7.986 5.857 1.00 34.41 C ATOM 491 CE2 PHE A 36 7.865 -6.683 3.900 1.00 30.13 C ATOM 492 CZ PHE A 36 8.288 -6.765 5.213 1.00 40.14 C ATOM 0 H PHE A 36 7.480 -12.602 4.355 1.00 34.40 H new ATOM 0 HA PHE A 36 5.414 -10.497 4.577 1.00 4.53 H new ATOM 0 HB2 PHE A 36 7.880 -10.892 2.895 1.00 21.43 H new ATOM 0 HB3 PHE A 36 6.538 -10.000 2.207 1.00 21.43 H new ATOM 0 HD1 PHE A 36 7.893 -10.074 5.697 1.00 70.43 H new ATOM 0 HD2 PHE A 36 7.119 -7.752 2.211 1.00 21.43 H new ATOM 0 HE1 PHE A 36 8.631 -8.053 6.882 1.00 34.41 H new ATOM 0 HE2 PHE A 36 7.858 -5.729 3.393 1.00 30.13 H new ATOM 0 HZ PHE A 36 8.609 -5.875 5.734 1.00 40.14 H new ATOM 502 N TRP A 37 4.698 -13.104 3.420 1.00 15.42 N ATOM 503 CA TRP A 37 3.816 -13.935 2.609 1.00 34.20 C ATOM 504 C TRP A 37 2.856 -14.730 3.488 1.00 11.50 C ATOM 505 O TRP A 37 2.942 -14.687 4.715 1.00 2.15 O ATOM 506 CB TRP A 37 4.637 -14.888 1.739 1.00 51.11 C ATOM 507 CG TRP A 37 5.247 -16.019 2.510 1.00 62.35 C ATOM 508 CD1 TRP A 37 6.020 -15.924 3.632 1.00 51.14 C ATOM 509 CD2 TRP A 37 5.137 -17.416 2.213 1.00 0.34 C ATOM 510 NE1 TRP A 37 6.397 -17.177 4.051 1.00 73.01 N ATOM 511 CE2 TRP A 37 5.867 -18.109 3.198 1.00 22.33 C ATOM 512 CE3 TRP A 37 4.491 -18.148 1.214 1.00 40.24 C ATOM 513 CZ2 TRP A 37 5.969 -19.498 3.209 1.00 13.14 C ATOM 514 CZ3 TRP A 37 4.593 -19.526 1.226 1.00 51.21 C ATOM 515 CH2 TRP A 37 5.326 -20.189 2.219 1.00 63.35 C ATOM 0 H TRP A 37 4.964 -13.518 4.314 1.00 15.42 H new ATOM 0 HA TRP A 37 3.231 -13.279 1.965 1.00 34.20 H new ATOM 0 HB2 TRP A 37 3.998 -15.295 0.955 1.00 51.11 H new ATOM 0 HB3 TRP A 37 5.429 -14.326 1.244 1.00 51.11 H new ATOM 0 HD1 TRP A 37 6.295 -15.000 4.118 1.00 51.14 H new ATOM 0 HE1 TRP A 37 6.977 -17.380 4.865 1.00 73.01 H new ATOM 0 HE3 TRP A 37 3.922 -17.646 0.446 1.00 40.24 H new ATOM 0 HZ2 TRP A 37 6.536 -20.011 3.972 1.00 13.14 H new ATOM 0 HZ3 TRP A 37 4.099 -20.102 0.457 1.00 51.21 H new ATOM 0 HH2 TRP A 37 5.385 -21.267 2.202 1.00 63.35 H new TER 526 TRP A 37