USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 252 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 3 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 10 THR OG1 : rot 58:sc= -0.166 USER MOD Single : A 1 LYS N :NH3+ 154:sc= -0.828 (180deg=-1.96!) USER MOD Single : A 1 LYS NZ :NH3+ -171:sc= -0.191 (180deg=-0.397) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= 0 K(o=0,f=-0.58) USER MOD Single : A 8 HIS : no HD1:sc= -2.85 K(o=-2.9,f=-5.9!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN :FLIP amide:sc= -1.96 F(o=-3.5,f=-2) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.624 X(o=-0.62,f=-0.77) USER MOD Single : A 31 ASN : amide:sc= -0.531 X(o=-0.53,f=-0.53) USER MOD Single : A 34 ASN : amide:sc= -0.369 X(o=-0.37,f=-0.64) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 9.512 -0.343 -11.393 1.00 0.00 N ATOM 2 CA LYS A 1 9.385 0.672 -10.350 1.00 0.00 C ATOM 3 C LYS A 1 8.268 0.330 -9.393 1.00 0.00 C ATOM 4 O LYS A 1 7.313 -0.377 -9.728 1.00 0.00 O ATOM 5 CB LYS A 1 9.147 2.059 -11.007 1.00 0.00 C ATOM 6 CG LYS A 1 7.694 2.257 -11.510 1.00 0.00 C ATOM 7 CD LYS A 1 7.369 1.562 -12.835 1.00 0.00 C ATOM 8 CE LYS A 1 5.922 1.054 -12.802 1.00 0.00 C ATOM 9 NZ LYS A 1 5.919 -0.410 -12.635 1.00 0.00 N ATOM 0 H1 LYS A 1 9.934 0.083 -12.243 1.00 0.00 H new ATOM 0 H2 LYS A 1 10.121 -1.115 -11.054 1.00 0.00 H new ATOM 0 H3 LYS A 1 8.572 -0.721 -11.626 1.00 0.00 H new ATOM 0 HA LYS A 1 10.309 0.704 -9.773 1.00 0.00 H new ATOM 0 HB2 LYS A 1 9.384 2.841 -10.285 1.00 0.00 H new ATOM 0 HB3 LYS A 1 9.834 2.179 -11.845 1.00 0.00 H new ATOM 0 HG2 LYS A 1 7.008 1.890 -10.747 1.00 0.00 H new ATOM 0 HG3 LYS A 1 7.506 3.325 -11.621 1.00 0.00 H new ATOM 0 HD2 LYS A 1 7.504 2.256 -13.665 1.00 0.00 H new ATOM 0 HD3 LYS A 1 8.054 0.731 -13.000 1.00 0.00 H new ATOM 0 HE2 LYS A 1 5.378 1.525 -11.983 1.00 0.00 H new ATOM 0 HE3 LYS A 1 5.408 1.327 -13.724 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 4.953 -0.772 -12.765 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 6.548 -0.841 -13.342 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 6.254 -0.651 -11.680 1.00 0.00 H new ATOM 25 N TYR A 2 8.382 0.821 -8.174 1.00 0.00 N ATOM 26 CA TYR A 2 7.346 0.654 -7.158 1.00 0.00 C ATOM 27 C TYR A 2 7.261 1.863 -6.257 1.00 0.00 C ATOM 28 O TYR A 2 7.994 1.991 -5.269 1.00 0.00 O ATOM 29 CB TYR A 2 7.661 -0.584 -6.267 1.00 0.00 C ATOM 30 CG TYR A 2 6.458 -1.374 -5.741 1.00 0.00 C ATOM 31 CD1 TYR A 2 5.882 -2.391 -6.508 1.00 0.00 C ATOM 32 CD2 TYR A 2 5.926 -1.069 -4.485 1.00 0.00 C ATOM 33 CE1 TYR A 2 4.786 -3.097 -6.018 1.00 0.00 C ATOM 34 CE2 TYR A 2 4.830 -1.776 -3.999 1.00 0.00 C ATOM 35 CZ TYR A 2 4.262 -2.789 -4.766 1.00 0.00 C ATOM 36 OH TYR A 2 3.186 -3.484 -4.289 1.00 0.00 O ATOM 0 H TYR A 2 9.194 1.348 -7.854 1.00 0.00 H new ATOM 0 HA TYR A 2 6.399 0.521 -7.682 1.00 0.00 H new ATOM 0 HB2 TYR A 2 8.292 -1.264 -6.839 1.00 0.00 H new ATOM 0 HB3 TYR A 2 8.248 -0.248 -5.412 1.00 0.00 H new ATOM 0 HD1 TYR A 2 6.287 -2.629 -7.480 1.00 0.00 H new ATOM 0 HD2 TYR A 2 6.367 -0.283 -3.890 1.00 0.00 H new ATOM 0 HE1 TYR A 2 4.342 -3.884 -6.610 1.00 0.00 H new ATOM 0 HE2 TYR A 2 4.421 -1.539 -3.028 1.00 0.00 H new ATOM 0 HH TYR A 2 2.945 -3.146 -3.401 1.00 0.00 H new ATOM 46 N TYR A 3 6.355 2.771 -6.571 1.00 0.00 N ATOM 47 CA TYR A 3 6.238 4.027 -5.836 1.00 0.00 C ATOM 48 C TYR A 3 5.991 3.772 -4.367 1.00 0.00 C ATOM 49 O TYR A 3 6.863 3.961 -3.514 1.00 0.00 O ATOM 50 CB TYR A 3 5.058 4.888 -6.374 1.00 0.00 C ATOM 51 CG TYR A 3 5.282 5.701 -7.654 1.00 0.00 C ATOM 52 CD1 TYR A 3 6.433 5.535 -8.428 1.00 0.00 C ATOM 53 CD2 TYR A 3 4.311 6.627 -8.057 1.00 0.00 C ATOM 54 CE1 TYR A 3 6.620 6.297 -9.579 1.00 0.00 C ATOM 55 CE2 TYR A 3 4.500 7.388 -9.206 1.00 0.00 C ATOM 56 CZ TYR A 3 5.656 7.224 -9.965 1.00 0.00 C ATOM 57 OH TYR A 3 5.844 7.973 -11.093 1.00 0.00 O ATOM 0 H TYR A 3 5.685 2.666 -7.333 1.00 0.00 H new ATOM 0 HA TYR A 3 7.179 4.559 -5.974 1.00 0.00 H new ATOM 0 HB2 TYR A 3 4.211 4.223 -6.545 1.00 0.00 H new ATOM 0 HB3 TYR A 3 4.765 5.581 -5.586 1.00 0.00 H new ATOM 0 HD1 TYR A 3 7.180 4.813 -8.133 1.00 0.00 H new ATOM 0 HD2 TYR A 3 3.411 6.751 -7.473 1.00 0.00 H new ATOM 0 HE1 TYR A 3 7.513 6.168 -10.172 1.00 0.00 H new ATOM 0 HE2 TYR A 3 3.751 8.105 -9.509 1.00 0.00 H new ATOM 0 HH TYR A 3 5.077 8.570 -11.221 1.00 0.00 H new ATOM 67 N GLY A 4 4.783 3.344 -4.048 1.00 0.00 N ATOM 68 CA GLY A 4 4.357 3.160 -2.664 1.00 0.00 C ATOM 69 C GLY A 4 3.360 2.031 -2.543 1.00 0.00 C ATOM 70 O GLY A 4 3.679 0.855 -2.733 1.00 0.00 O ATOM 0 H GLY A 4 4.067 3.113 -4.737 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.225 2.950 -2.039 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.912 4.083 -2.292 1.00 0.00 H new ATOM 74 N ASN A 5 2.129 2.382 -2.217 1.00 0.00 N ATOM 75 CA ASN A 5 1.055 1.410 -2.039 1.00 0.00 C ATOM 76 C ASN A 5 0.596 0.853 -3.368 1.00 0.00 C ATOM 77 O ASN A 5 -0.303 1.395 -4.019 1.00 0.00 O ATOM 78 CB ASN A 5 -0.136 2.082 -1.294 1.00 0.00 C ATOM 79 CG ASN A 5 -0.009 2.269 0.221 1.00 0.00 C ATOM 80 OD1 ASN A 5 0.938 1.831 0.858 1.00 0.00 O ATOM 81 ND2 ASN A 5 -0.959 2.900 0.857 1.00 0.00 N ATOM 0 H ASN A 5 1.841 3.349 -2.067 1.00 0.00 H new ATOM 0 HA ASN A 5 1.434 0.579 -1.444 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -0.302 3.062 -1.741 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -1.030 1.489 -1.486 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -0.903 3.020 1.868 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -1.757 3.272 0.342 1.00 0.00 H new ATOM 88 N GLY A 6 1.200 -0.247 -3.775 1.00 0.00 N ATOM 89 CA GLY A 6 0.815 -0.943 -4.999 1.00 0.00 C ATOM 90 C GLY A 6 0.722 -0.003 -6.176 1.00 0.00 C ATOM 91 O GLY A 6 -0.007 -0.246 -7.146 1.00 0.00 O ATOM 0 H GLY A 6 1.970 -0.687 -3.271 1.00 0.00 H new ATOM 0 HA2 GLY A 6 1.542 -1.725 -5.216 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -0.147 -1.434 -4.850 1.00 0.00 H new ATOM 95 N VAL A 7 1.448 1.098 -6.116 1.00 0.00 N ATOM 96 CA VAL A 7 1.355 2.138 -7.138 1.00 0.00 C ATOM 97 C VAL A 7 2.457 1.992 -8.160 1.00 0.00 C ATOM 98 O VAL A 7 3.530 2.593 -8.052 1.00 0.00 O ATOM 99 CB VAL A 7 1.404 3.563 -6.458 1.00 0.00 C ATOM 100 CG1 VAL A 7 1.568 4.778 -7.414 1.00 0.00 C ATOM 101 CG2 VAL A 7 0.163 3.891 -5.593 1.00 0.00 C ATOM 0 H VAL A 7 2.113 1.301 -5.369 1.00 0.00 H new ATOM 0 HA VAL A 7 0.404 2.030 -7.660 1.00 0.00 H new ATOM 0 HB VAL A 7 2.305 3.450 -5.855 1.00 0.00 H new ATOM 0 HG11 VAL A 7 1.588 5.699 -6.832 1.00 0.00 H new ATOM 0 HG12 VAL A 7 2.500 4.680 -7.970 1.00 0.00 H new ATOM 0 HG13 VAL A 7 0.731 4.808 -8.111 1.00 0.00 H new ATOM 0 HG21 VAL A 7 0.273 4.886 -5.161 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -0.732 3.862 -6.215 1.00 0.00 H new ATOM 0 HG23 VAL A 7 0.073 3.156 -4.793 1.00 0.00 H new ATOM 111 N HIS A 8 2.200 1.197 -9.186 1.00 0.00 N ATOM 112 CA HIS A 8 3.159 1.019 -10.274 1.00 0.00 C ATOM 113 C HIS A 8 2.740 1.819 -11.486 1.00 0.00 C ATOM 114 O HIS A 8 1.990 1.343 -12.347 1.00 0.00 O ATOM 115 CB HIS A 8 3.188 -0.480 -10.617 1.00 0.00 C ATOM 116 CG HIS A 8 2.575 -1.366 -9.573 1.00 0.00 C ATOM 117 ND1 HIS A 8 1.212 -1.540 -9.349 1.00 0.00 N ATOM 118 CD2 HIS A 8 3.335 -2.134 -8.701 1.00 0.00 C ATOM 119 CE1 HIS A 8 1.256 -2.420 -8.331 1.00 0.00 C ATOM 120 NE2 HIS A 8 2.476 -2.824 -7.885 1.00 0.00 N ATOM 0 H HIS A 8 1.337 0.663 -9.292 1.00 0.00 H new ATOM 0 HA HIS A 8 4.146 1.368 -9.971 1.00 0.00 H new ATOM 0 HB2 HIS A 8 2.665 -0.635 -11.560 1.00 0.00 H new ATOM 0 HB3 HIS A 8 4.223 -0.785 -10.773 1.00 0.00 H new ATOM 0 HD2 HIS A 8 4.414 -2.180 -8.671 1.00 0.00 H new ATOM 0 HE1 HIS A 8 0.348 -2.795 -7.881 1.00 0.00 H new ATOM 0 HE2 HIS A 8 2.696 -3.476 -7.133 1.00 0.00 H new ATOM 129 N CYS A 9 3.223 3.043 -11.588 1.00 0.00 N ATOM 130 CA CYS A 9 2.786 3.955 -12.643 1.00 0.00 C ATOM 131 C CYS A 9 3.832 4.114 -13.723 1.00 0.00 C ATOM 132 O CYS A 9 4.896 3.491 -13.726 1.00 0.00 O ATOM 133 CB CYS A 9 2.413 5.303 -11.993 1.00 0.00 C ATOM 134 SG CYS A 9 0.811 5.193 -11.166 1.00 0.00 S ATOM 0 H CYS A 9 3.920 3.435 -10.954 1.00 0.00 H new ATOM 0 HA CYS A 9 1.911 3.540 -13.144 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.180 5.590 -11.274 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.382 6.083 -12.754 1.00 0.00 H new ATOM 139 N THR A 10 3.532 4.988 -14.670 1.00 0.00 N ATOM 140 CA THR A 10 4.448 5.352 -15.746 1.00 0.00 C ATOM 141 C THR A 10 5.004 4.125 -16.435 1.00 0.00 C ATOM 142 O THR A 10 6.134 3.692 -16.193 1.00 0.00 O ATOM 143 CB THR A 10 5.609 6.257 -15.211 1.00 0.00 C ATOM 144 OG1 THR A 10 5.848 6.013 -13.831 1.00 0.00 O ATOM 145 CG2 THR A 10 5.379 7.782 -15.297 1.00 0.00 C ATOM 0 H THR A 10 2.635 5.472 -14.716 1.00 0.00 H new ATOM 0 HA THR A 10 3.880 5.921 -16.482 1.00 0.00 H new ATOM 0 HB THR A 10 6.435 5.985 -15.867 1.00 0.00 H new ATOM 0 HG1 THR A 10 6.070 5.068 -13.700 1.00 0.00 H new ATOM 0 HG21 THR A 10 6.249 8.304 -14.898 1.00 0.00 H new ATOM 0 HG22 THR A 10 5.229 8.069 -16.338 1.00 0.00 H new ATOM 0 HG23 THR A 10 4.497 8.050 -14.716 1.00 0.00 H new ATOM 153 N LYS A 11 4.208 3.560 -17.324 1.00 0.00 N ATOM 154 CA LYS A 11 4.627 2.440 -18.160 1.00 0.00 C ATOM 155 C LYS A 11 3.673 2.248 -19.318 1.00 0.00 C ATOM 156 O LYS A 11 3.944 2.602 -20.468 1.00 0.00 O ATOM 157 CB LYS A 11 4.710 1.149 -17.299 1.00 0.00 C ATOM 158 CG LYS A 11 6.087 0.942 -16.622 1.00 0.00 C ATOM 159 CD LYS A 11 6.953 -0.160 -17.238 1.00 0.00 C ATOM 160 CE LYS A 11 7.548 0.344 -18.560 1.00 0.00 C ATOM 161 NZ LYS A 11 8.918 0.833 -18.327 1.00 0.00 N ATOM 0 H LYS A 11 3.248 3.863 -17.490 1.00 0.00 H new ATOM 0 HA LYS A 11 5.613 2.657 -18.572 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.938 1.185 -16.530 1.00 0.00 H new ATOM 0 HB3 LYS A 11 4.491 0.287 -17.930 1.00 0.00 H new ATOM 0 HG2 LYS A 11 6.639 1.881 -16.661 1.00 0.00 H new ATOM 0 HG3 LYS A 11 5.926 0.711 -15.569 1.00 0.00 H new ATOM 0 HD2 LYS A 11 7.751 -0.439 -16.550 1.00 0.00 H new ATOM 0 HD3 LYS A 11 6.355 -1.054 -17.412 1.00 0.00 H new ATOM 0 HE2 LYS A 11 7.558 -0.459 -19.297 1.00 0.00 H new ATOM 0 HE3 LYS A 11 6.930 1.143 -18.968 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 9.322 1.175 -19.223 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 8.896 1.611 -17.638 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 9.505 0.059 -17.956 1.00 0.00 H new ATOM 175 N SER A 12 2.524 1.669 -19.012 1.00 0.00 N ATOM 176 CA SER A 12 1.443 1.509 -19.978 1.00 0.00 C ATOM 177 C SER A 12 0.180 2.222 -19.553 1.00 0.00 C ATOM 178 O SER A 12 -0.831 2.206 -20.277 1.00 0.00 O ATOM 179 CB SER A 12 1.172 0.003 -20.244 1.00 0.00 C ATOM 180 OG SER A 12 0.790 -0.710 -19.063 1.00 0.00 O ATOM 0 H SER A 12 2.311 1.295 -18.087 1.00 0.00 H new ATOM 0 HA SER A 12 1.767 1.976 -20.908 1.00 0.00 H new ATOM 0 HB2 SER A 12 0.384 -0.093 -20.991 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.068 -0.454 -20.665 1.00 0.00 H new ATOM 0 HG SER A 12 0.630 -1.651 -19.286 1.00 0.00 H new ATOM 186 N GLY A 13 0.184 2.865 -18.402 1.00 0.00 N ATOM 187 CA GLY A 13 -1.014 3.518 -17.875 1.00 0.00 C ATOM 188 C GLY A 13 -1.028 3.461 -16.363 1.00 0.00 C ATOM 189 O GLY A 13 -1.319 2.434 -15.744 1.00 0.00 O ATOM 0 H GLY A 13 1.006 2.953 -17.805 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -1.045 4.556 -18.206 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -1.905 3.031 -18.271 1.00 0.00 H new ATOM 193 N CYS A 14 -0.719 4.592 -15.752 1.00 0.00 N ATOM 194 CA CYS A 14 -0.573 4.679 -14.303 1.00 0.00 C ATOM 195 C CYS A 14 -1.865 4.323 -13.606 1.00 0.00 C ATOM 196 O CYS A 14 -2.946 4.816 -13.939 1.00 0.00 O ATOM 197 CB CYS A 14 -0.079 6.094 -13.943 1.00 0.00 C ATOM 198 SG CYS A 14 -0.401 6.464 -12.204 1.00 0.00 S ATOM 0 H CYS A 14 -0.562 5.474 -16.240 1.00 0.00 H new ATOM 0 HA CYS A 14 0.165 3.955 -13.956 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.989 6.173 -14.144 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.578 6.830 -14.574 1.00 0.00 H new ATOM 203 N SER A 15 -1.767 3.441 -12.629 1.00 0.00 N ATOM 204 CA SER A 15 -2.935 2.929 -11.919 1.00 0.00 C ATOM 205 C SER A 15 -2.521 2.149 -10.693 1.00 0.00 C ATOM 206 O SER A 15 -1.590 1.339 -10.719 1.00 0.00 O ATOM 207 CB SER A 15 -3.827 2.084 -12.863 1.00 0.00 C ATOM 208 OG SER A 15 -4.655 1.150 -12.163 1.00 0.00 O ATOM 0 H SER A 15 -0.880 3.057 -12.302 1.00 0.00 H new ATOM 0 HA SER A 15 -3.530 3.777 -11.580 1.00 0.00 H new ATOM 0 HB2 SER A 15 -4.458 2.751 -13.451 1.00 0.00 H new ATOM 0 HB3 SER A 15 -3.193 1.543 -13.566 1.00 0.00 H new ATOM 0 HG SER A 15 -5.196 0.646 -12.806 1.00 0.00 H new ATOM 214 N VAL A 16 -3.218 2.377 -9.596 1.00 0.00 N ATOM 215 CA VAL A 16 -2.853 1.791 -8.310 1.00 0.00 C ATOM 216 C VAL A 16 -3.283 0.343 -8.203 1.00 0.00 C ATOM 217 O VAL A 16 -4.011 -0.209 -9.030 1.00 0.00 O ATOM 218 CB VAL A 16 -3.502 2.633 -7.137 1.00 0.00 C ATOM 219 CG1 VAL A 16 -4.931 2.194 -6.697 1.00 0.00 C ATOM 220 CG2 VAL A 16 -2.664 2.648 -5.836 1.00 0.00 C ATOM 0 H VAL A 16 -4.048 2.969 -9.565 1.00 0.00 H new ATOM 0 HA VAL A 16 -1.766 1.817 -8.230 1.00 0.00 H new ATOM 0 HB VAL A 16 -3.544 3.617 -7.605 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -5.277 2.838 -5.889 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -5.613 2.275 -7.543 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -4.904 1.161 -6.351 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -3.175 3.245 -5.081 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -2.541 1.628 -5.471 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -1.685 3.081 -6.039 1.00 0.00 H new ATOM 230 N ASN A 17 -2.827 -0.293 -7.139 1.00 0.00 N ATOM 231 CA ASN A 17 -3.240 -1.644 -6.770 1.00 0.00 C ATOM 232 C ASN A 17 -3.793 -1.639 -5.359 1.00 0.00 C ATOM 233 O ASN A 17 -3.170 -2.087 -4.394 1.00 0.00 O ATOM 234 CB ASN A 17 -2.038 -2.622 -6.906 1.00 0.00 C ATOM 235 CG ASN A 17 -2.338 -4.118 -6.764 1.00 0.00 C ATOM 236 OD1 ASN A 17 -1.343 -4.946 -6.595 1.00 0.00 O flip ATOM 237 ND2 ASN A 17 -3.474 -4.565 -6.827 1.00 0.00 N flip ATOM 0 H ASN A 17 -2.150 0.116 -6.495 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.027 -1.985 -7.443 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.578 -2.460 -7.881 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -1.296 -2.353 -6.155 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -4.264 -3.933 -6.959 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.632 -5.570 -6.748 1.00 0.00 H new ATOM 244 N TRP A 18 -4.987 -1.093 -5.229 1.00 0.00 N ATOM 245 CA TRP A 18 -5.627 -0.862 -3.938 1.00 0.00 C ATOM 246 C TRP A 18 -5.682 -2.089 -3.061 1.00 0.00 C ATOM 247 O TRP A 18 -5.891 -1.984 -1.836 1.00 0.00 O ATOM 248 CB TRP A 18 -7.077 -0.344 -4.196 1.00 0.00 C ATOM 249 CG TRP A 18 -7.151 1.183 -4.344 1.00 0.00 C ATOM 250 CD1 TRP A 18 -7.578 1.888 -5.487 1.00 0.00 C ATOM 251 CD2 TRP A 18 -6.717 2.138 -3.448 1.00 0.00 C ATOM 252 NE1 TRP A 18 -7.420 3.278 -5.327 1.00 0.00 N ATOM 253 CE2 TRP A 18 -6.879 3.408 -4.057 1.00 0.00 C ATOM 254 CE3 TRP A 18 -6.158 2.025 -2.148 1.00 0.00 C ATOM 255 CZ2 TRP A 18 -6.477 4.574 -3.370 1.00 0.00 C ATOM 256 CZ3 TRP A 18 -5.833 3.196 -1.464 1.00 0.00 C ATOM 257 CH2 TRP A 18 -6.005 4.454 -2.059 1.00 0.00 C ATOM 0 H TRP A 18 -5.551 -0.792 -6.024 1.00 0.00 H new ATOM 0 HA TRP A 18 -5.024 -0.130 -3.401 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -7.468 -0.811 -5.100 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -7.720 -0.655 -3.373 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -7.977 1.420 -6.375 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -7.650 4.017 -5.991 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -5.989 1.057 -1.700 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -6.533 5.541 -3.848 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -5.442 3.133 -0.459 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -5.769 5.345 -1.496 1.00 0.00 H new ATOM 268 N GLY A 19 -5.507 -3.265 -3.630 1.00 0.00 N ATOM 269 CA GLY A 19 -5.435 -4.494 -2.836 1.00 0.00 C ATOM 270 C GLY A 19 -4.098 -4.595 -2.141 1.00 0.00 C ATOM 271 O GLY A 19 -4.000 -4.845 -0.936 1.00 0.00 O ATOM 0 H GLY A 19 -5.411 -3.405 -4.636 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.237 -4.505 -2.098 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.583 -5.360 -3.481 1.00 0.00 H new ATOM 275 N GLU A 20 -3.038 -4.395 -2.905 1.00 0.00 N ATOM 276 CA GLU A 20 -1.686 -4.334 -2.353 1.00 0.00 C ATOM 277 C GLU A 20 -1.498 -3.176 -1.395 1.00 0.00 C ATOM 278 O GLU A 20 -0.526 -3.131 -0.630 1.00 0.00 O ATOM 279 CB GLU A 20 -0.684 -4.234 -3.539 1.00 0.00 C ATOM 280 CG GLU A 20 0.247 -5.465 -3.798 1.00 0.00 C ATOM 281 CD GLU A 20 -0.351 -6.693 -4.489 1.00 0.00 C ATOM 282 OE1 GLU A 20 -1.275 -7.340 -4.013 1.00 0.00 O ATOM 283 OE2 GLU A 20 0.239 -6.994 -5.678 1.00 0.00 O ATOM 0 H GLU A 20 -3.083 -4.271 -3.916 1.00 0.00 H new ATOM 0 HA GLU A 20 -1.506 -5.238 -1.770 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -1.255 -4.046 -4.448 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -0.052 -3.362 -3.374 1.00 0.00 H new ATOM 0 HG2 GLU A 20 1.091 -5.124 -4.398 1.00 0.00 H new ATOM 0 HG3 GLU A 20 0.648 -5.787 -2.837 1.00 0.00 H new ATOM 291 N ALA A 21 -2.415 -2.229 -1.407 1.00 0.00 N ATOM 292 CA ALA A 21 -2.347 -1.071 -0.521 1.00 0.00 C ATOM 293 C ALA A 21 -2.938 -1.390 0.831 1.00 0.00 C ATOM 294 O ALA A 21 -2.510 -0.877 1.869 1.00 0.00 O ATOM 295 CB ALA A 21 -3.062 0.097 -1.223 1.00 0.00 C ATOM 0 H ALA A 21 -3.226 -2.235 -2.025 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.312 -0.789 -0.329 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.029 0.980 -0.585 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.564 0.313 -2.168 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.100 -0.174 -1.414 1.00 0.00 H new ATOM 301 N PHE A 22 -3.950 -2.240 0.838 1.00 0.00 N ATOM 302 CA PHE A 22 -4.540 -2.722 2.085 1.00 0.00 C ATOM 303 C PHE A 22 -3.565 -3.605 2.831 1.00 0.00 C ATOM 304 O PHE A 22 -3.407 -3.513 4.051 1.00 0.00 O ATOM 305 CB PHE A 22 -5.838 -3.533 1.791 1.00 0.00 C ATOM 306 CG PHE A 22 -6.956 -3.446 2.843 1.00 0.00 C ATOM 307 CD1 PHE A 22 -6.822 -4.082 4.079 1.00 0.00 C ATOM 308 CD2 PHE A 22 -8.143 -2.769 2.542 1.00 0.00 C ATOM 309 CE1 PHE A 22 -7.864 -4.045 5.002 1.00 0.00 C ATOM 310 CE2 PHE A 22 -9.186 -2.736 3.462 1.00 0.00 C ATOM 311 CZ PHE A 22 -9.046 -3.374 4.692 1.00 0.00 C ATOM 0 H PHE A 22 -4.385 -2.614 -0.005 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.782 -1.855 2.699 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.241 -3.196 0.836 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.565 -4.581 1.670 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.908 -4.604 4.320 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -8.250 -2.269 1.590 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -7.756 -4.536 5.958 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -10.102 -2.217 3.223 1.00 0.00 H new ATOM 0 HZ PHE A 22 -9.855 -3.349 5.407 1.00 0.00 H new ATOM 321 N SER A 23 -2.885 -4.467 2.099 1.00 0.00 N ATOM 322 CA SER A 23 -1.829 -5.305 2.661 1.00 0.00 C ATOM 323 C SER A 23 -0.683 -4.465 3.170 1.00 0.00 C ATOM 324 O SER A 23 -0.112 -4.715 4.235 1.00 0.00 O ATOM 325 CB SER A 23 -1.348 -6.357 1.628 1.00 0.00 C ATOM 326 OG SER A 23 -2.222 -7.486 1.531 1.00 0.00 O ATOM 0 H SER A 23 -3.044 -4.610 1.102 1.00 0.00 H new ATOM 0 HA SER A 23 -2.243 -5.845 3.513 1.00 0.00 H new ATOM 0 HB2 SER A 23 -1.264 -5.885 0.649 1.00 0.00 H new ATOM 0 HB3 SER A 23 -0.351 -6.699 1.904 1.00 0.00 H new ATOM 0 HG SER A 23 -1.872 -8.115 0.866 1.00 0.00 H new ATOM 332 N ALA A 24 -0.316 -3.454 2.403 1.00 0.00 N ATOM 333 CA ALA A 24 0.710 -2.503 2.821 1.00 0.00 C ATOM 334 C ALA A 24 0.267 -1.734 4.044 1.00 0.00 C ATOM 335 O ALA A 24 1.069 -1.360 4.905 1.00 0.00 O ATOM 336 CB ALA A 24 1.018 -1.590 1.622 1.00 0.00 C ATOM 0 H ALA A 24 -0.713 -3.266 1.482 1.00 0.00 H new ATOM 0 HA ALA A 24 1.623 -3.021 3.115 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.783 -0.866 1.903 1.00 0.00 H new ATOM 0 HB2 ALA A 24 1.378 -2.193 0.788 1.00 0.00 H new ATOM 0 HB3 ALA A 24 0.112 -1.063 1.324 1.00 0.00 H new ATOM 342 N GLY A 25 -1.027 -1.490 4.139 1.00 0.00 N ATOM 343 CA GLY A 25 -1.608 -0.809 5.292 1.00 0.00 C ATOM 344 C GLY A 25 -1.699 -1.723 6.490 1.00 0.00 C ATOM 345 O GLY A 25 -1.641 -1.283 7.644 1.00 0.00 O ATOM 0 H GLY A 25 -1.706 -1.755 3.425 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.003 0.062 5.544 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.603 -0.443 5.036 1.00 0.00 H new ATOM 349 N VAL A 26 -1.855 -3.011 6.244 1.00 0.00 N ATOM 350 CA VAL A 26 -1.844 -4.015 7.303 1.00 0.00 C ATOM 351 C VAL A 26 -0.488 -4.082 7.968 1.00 0.00 C ATOM 352 O VAL A 26 -0.334 -3.973 9.186 1.00 0.00 O ATOM 353 CB VAL A 26 -2.236 -5.426 6.705 1.00 0.00 C ATOM 354 CG1 VAL A 26 -2.224 -6.630 7.685 1.00 0.00 C ATOM 355 CG2 VAL A 26 -3.630 -5.458 6.035 1.00 0.00 C ATOM 0 H VAL A 26 -1.993 -3.394 5.309 1.00 0.00 H new ATOM 0 HA VAL A 26 -2.576 -3.732 8.060 1.00 0.00 H new ATOM 0 HB VAL A 26 -1.428 -5.546 5.984 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.511 -7.536 7.151 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -1.223 -6.753 8.098 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -2.930 -6.447 8.495 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -3.826 -6.459 5.650 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -4.392 -5.196 6.769 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -3.655 -4.742 5.214 1.00 0.00 H new ATOM 365 N HIS A 27 0.529 -4.293 7.142 1.00 0.00 N ATOM 366 CA HIS A 27 1.914 -4.268 7.598 1.00 0.00 C ATOM 367 C HIS A 27 2.198 -3.015 8.392 1.00 0.00 C ATOM 368 O HIS A 27 2.854 -3.039 9.438 1.00 0.00 O ATOM 369 CB HIS A 27 2.791 -4.310 6.335 1.00 0.00 C ATOM 370 CG HIS A 27 2.481 -5.490 5.462 1.00 0.00 C ATOM 371 ND1 HIS A 27 2.679 -5.560 4.085 1.00 0.00 N ATOM 372 CD2 HIS A 27 1.946 -6.670 5.959 1.00 0.00 C ATOM 373 CE1 HIS A 27 2.237 -6.811 3.853 1.00 0.00 C ATOM 374 NE2 HIS A 27 1.785 -7.538 4.910 1.00 0.00 N ATOM 0 H HIS A 27 0.420 -4.485 6.146 1.00 0.00 H new ATOM 0 HA HIS A 27 2.120 -5.114 8.253 1.00 0.00 H new ATOM 0 HB2 HIS A 27 2.647 -3.392 5.765 1.00 0.00 H new ATOM 0 HB3 HIS A 27 3.841 -4.343 6.626 1.00 0.00 H new ATOM 0 HD2 HIS A 27 1.700 -6.870 6.991 1.00 0.00 H new ATOM 0 HE1 HIS A 27 2.241 -7.225 2.856 1.00 0.00 H new ATOM 0 HE2 HIS A 27 1.418 -8.490 4.920 1.00 0.00 H new ATOM 383 N ARG A 28 1.694 -1.896 7.906 1.00 0.00 N ATOM 384 CA ARG A 28 1.855 -0.612 8.585 1.00 0.00 C ATOM 385 C ARG A 28 1.019 -0.553 9.841 1.00 0.00 C ATOM 386 O ARG A 28 1.347 0.140 10.810 1.00 0.00 O ATOM 387 CB ARG A 28 1.480 0.528 7.598 1.00 0.00 C ATOM 388 CG ARG A 28 2.179 1.886 7.877 1.00 0.00 C ATOM 389 CD ARG A 28 1.889 2.939 6.800 1.00 0.00 C ATOM 390 NE ARG A 28 1.899 2.272 5.473 1.00 0.00 N ATOM 391 CZ ARG A 28 2.955 2.151 4.679 1.00 0.00 C ATOM 392 NH1 ARG A 28 4.141 2.602 4.962 1.00 0.00 N ATOM 393 NH2 ARG A 28 2.787 1.548 3.556 1.00 0.00 N ATOM 0 H ARG A 28 1.164 -1.845 7.036 1.00 0.00 H new ATOM 0 HA ARG A 28 2.894 -0.491 8.893 1.00 0.00 H new ATOM 0 HB2 ARG A 28 1.727 0.209 6.586 1.00 0.00 H new ATOM 0 HB3 ARG A 28 0.401 0.677 7.630 1.00 0.00 H new ATOM 0 HG2 ARG A 28 1.852 2.265 8.846 1.00 0.00 H new ATOM 0 HG3 ARG A 28 3.255 1.728 7.943 1.00 0.00 H new ATOM 0 HD2 ARG A 28 0.922 3.409 6.980 1.00 0.00 H new ATOM 0 HD3 ARG A 28 2.639 3.730 6.832 1.00 0.00 H new ATOM 0 HE ARG A 28 1.020 1.873 5.144 1.00 0.00 H new ATOM 0 HH11 ARG A 28 4.305 3.086 5.845 1.00 0.00 H new ATOM 0 HH12 ARG A 28 4.907 2.472 4.301 1.00 0.00 H new ATOM 0 HH21 ARG A 28 1.868 1.184 3.305 1.00 0.00 H new ATOM 0 HH22 ARG A 28 3.573 1.434 2.916 1.00 0.00 H new ATOM 407 N LEU A 29 -0.090 -1.269 9.838 1.00 0.00 N ATOM 408 CA LEU A 29 -0.936 -1.409 11.020 1.00 0.00 C ATOM 409 C LEU A 29 -0.227 -2.183 12.106 1.00 0.00 C ATOM 410 O LEU A 29 -0.345 -1.887 13.300 1.00 0.00 O ATOM 411 CB LEU A 29 -2.287 -2.083 10.647 1.00 0.00 C ATOM 412 CG LEU A 29 -2.737 -3.345 11.431 1.00 0.00 C ATOM 413 CD1 LEU A 29 -2.863 -3.031 12.927 1.00 0.00 C ATOM 414 CD2 LEU A 29 -4.069 -3.918 10.911 1.00 0.00 C ATOM 0 H LEU A 29 -0.434 -1.771 9.020 1.00 0.00 H new ATOM 0 HA LEU A 29 -1.147 -0.412 11.407 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -3.070 -1.332 10.753 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -2.242 -2.350 9.591 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.968 -4.101 11.276 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -3.179 -3.927 13.461 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -1.898 -2.700 13.312 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -3.601 -2.242 13.072 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -4.338 -4.799 11.493 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -4.852 -3.166 11.009 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -3.961 -4.195 9.862 1.00 0.00 H new ATOM 426 N ALA A 30 0.541 -3.182 11.710 1.00 0.00 N ATOM 427 CA ALA A 30 1.356 -3.944 12.654 1.00 0.00 C ATOM 428 C ALA A 30 2.753 -3.382 12.777 1.00 0.00 C ATOM 429 O ALA A 30 3.704 -4.093 13.137 1.00 0.00 O ATOM 430 CB ALA A 30 1.350 -5.411 12.185 1.00 0.00 C ATOM 0 H ALA A 30 0.621 -3.489 10.741 1.00 0.00 H new ATOM 0 HA ALA A 30 0.937 -3.876 13.658 1.00 0.00 H new ATOM 0 HB1 ALA A 30 1.950 -6.013 12.867 1.00 0.00 H new ATOM 0 HB2 ALA A 30 0.326 -5.786 12.175 1.00 0.00 H new ATOM 0 HB3 ALA A 30 1.769 -5.474 11.181 1.00 0.00 H new ATOM 436 N ASN A 31 2.920 -2.103 12.500 1.00 0.00 N ATOM 437 CA ASN A 31 4.201 -1.427 12.699 1.00 0.00 C ATOM 438 C ASN A 31 4.022 -0.185 13.539 1.00 0.00 C ATOM 439 O ASN A 31 4.724 0.819 13.391 1.00 0.00 O ATOM 440 CB ASN A 31 4.823 -1.081 11.315 1.00 0.00 C ATOM 441 CG ASN A 31 6.172 -0.354 11.314 1.00 0.00 C ATOM 442 OD1 ASN A 31 7.179 -0.845 11.800 1.00 0.00 O ATOM 443 ND2 ASN A 31 6.248 0.826 10.759 1.00 0.00 N ATOM 0 H ASN A 31 2.182 -1.502 12.133 1.00 0.00 H new ATOM 0 HA ASN A 31 4.880 -2.091 13.234 1.00 0.00 H new ATOM 0 HB2 ASN A 31 4.939 -2.009 10.756 1.00 0.00 H new ATOM 0 HB3 ASN A 31 4.108 -0.467 10.768 1.00 0.00 H new ATOM 0 HD21 ASN A 31 7.139 1.323 10.736 1.00 0.00 H new ATOM 0 HD22 ASN A 31 5.417 1.251 10.348 1.00 0.00 H new ATOM 450 N GLY A 32 3.057 -0.235 14.441 1.00 0.00 N ATOM 451 CA GLY A 32 2.685 0.922 15.250 1.00 0.00 C ATOM 452 C GLY A 32 2.258 0.496 16.636 1.00 0.00 C ATOM 453 O GLY A 32 1.081 0.548 17.003 1.00 0.00 O ATOM 0 H GLY A 32 2.509 -1.073 14.636 1.00 0.00 H new ATOM 0 HA2 GLY A 32 3.529 1.608 15.320 1.00 0.00 H new ATOM 0 HA3 GLY A 32 1.873 1.464 14.765 1.00 0.00 H new ATOM 457 N GLY A 33 3.221 0.054 17.423 1.00 0.00 N ATOM 458 CA GLY A 33 2.979 -0.373 18.796 1.00 0.00 C ATOM 459 C GLY A 33 3.057 0.750 19.802 1.00 0.00 C ATOM 460 O GLY A 33 2.839 0.543 21.006 1.00 0.00 O ATOM 0 H GLY A 33 4.196 -0.021 17.132 1.00 0.00 H new ATOM 0 HA2 GLY A 33 1.993 -0.835 18.855 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.707 -1.139 19.063 1.00 0.00 H new ATOM 464 N ASN A 34 3.359 1.954 19.358 1.00 0.00 N ATOM 465 CA ASN A 34 3.579 3.081 20.263 1.00 0.00 C ATOM 466 C ASN A 34 4.563 2.713 21.348 1.00 0.00 C ATOM 467 O ASN A 34 4.207 2.439 22.497 1.00 0.00 O ATOM 468 CB ASN A 34 2.211 3.529 20.859 1.00 0.00 C ATOM 469 CG ASN A 34 2.223 4.361 22.144 1.00 0.00 C ATOM 470 OD1 ASN A 34 3.104 5.173 22.390 1.00 0.00 O ATOM 471 ND2 ASN A 34 1.245 4.217 22.996 1.00 0.00 N ATOM 0 H ASN A 34 3.460 2.185 18.370 1.00 0.00 H new ATOM 0 HA ASN A 34 4.011 3.915 19.710 1.00 0.00 H new ATOM 0 HB2 ASN A 34 1.686 4.103 20.095 1.00 0.00 H new ATOM 0 HB3 ASN A 34 1.620 2.633 21.047 1.00 0.00 H new ATOM 0 HD21 ASN A 34 1.225 4.776 23.849 1.00 0.00 H new ATOM 0 HD22 ASN A 34 0.501 3.545 22.809 1.00 0.00 H new ATOM 478 N GLY A 35 5.835 2.688 20.986 1.00 0.00 N ATOM 479 CA GLY A 35 6.908 2.382 21.927 1.00 0.00 C ATOM 480 C GLY A 35 8.042 1.651 21.248 1.00 0.00 C ATOM 481 O GLY A 35 7.866 0.969 20.235 1.00 0.00 O ATOM 0 H GLY A 35 6.156 2.878 20.036 1.00 0.00 H new ATOM 0 HA2 GLY A 35 7.281 3.306 22.369 1.00 0.00 H new ATOM 0 HA3 GLY A 35 6.517 1.774 22.742 1.00 0.00 H new ATOM 485 N PHE A 36 9.232 1.786 21.804 1.00 0.00 N ATOM 486 CA PHE A 36 10.430 1.151 21.261 1.00 0.00 C ATOM 487 C PHE A 36 11.069 0.240 22.282 1.00 0.00 C ATOM 488 O PHE A 36 11.803 0.674 23.175 1.00 0.00 O ATOM 489 CB PHE A 36 11.465 2.237 20.838 1.00 0.00 C ATOM 490 CG PHE A 36 12.776 1.750 20.203 1.00 0.00 C ATOM 491 CD1 PHE A 36 12.894 0.426 19.766 1.00 0.00 C ATOM 492 CD2 PHE A 36 13.860 2.622 20.052 1.00 0.00 C ATOM 493 CE1 PHE A 36 14.075 -0.019 19.180 1.00 0.00 C ATOM 494 CE2 PHE A 36 15.042 2.176 19.467 1.00 0.00 C ATOM 495 CZ PHE A 36 15.149 0.856 19.032 1.00 0.00 C ATOM 0 H PHE A 36 9.401 2.338 22.645 1.00 0.00 H new ATOM 0 HA PHE A 36 10.132 0.561 20.394 1.00 0.00 H new ATOM 0 HB2 PHE A 36 10.978 2.911 20.133 1.00 0.00 H new ATOM 0 HB3 PHE A 36 11.716 2.826 21.720 1.00 0.00 H new ATOM 0 HD1 PHE A 36 12.064 -0.254 19.884 1.00 0.00 H new ATOM 0 HD2 PHE A 36 13.779 3.644 20.390 1.00 0.00 H new ATOM 0 HE1 PHE A 36 14.159 -1.041 18.841 1.00 0.00 H new ATOM 0 HE2 PHE A 36 15.876 2.852 19.350 1.00 0.00 H new ATOM 0 HZ PHE A 36 16.067 0.511 18.579 1.00 0.00 H new ATOM 505 N TRP A 37 10.800 -1.046 22.161 1.00 0.00 N ATOM 506 CA TRP A 37 11.389 -2.048 23.046 1.00 0.00 C ATOM 507 C TRP A 37 12.781 -2.418 22.592 1.00 0.00 C ATOM 508 O TRP A 37 13.501 -3.433 23.189 1.00 0.00 O ATOM 509 CB TRP A 37 10.485 -3.312 23.060 1.00 0.00 C ATOM 510 CG TRP A 37 10.165 -3.893 21.679 1.00 0.00 C ATOM 511 CD1 TRP A 37 11.110 -4.382 20.754 1.00 0.00 C ATOM 512 CD2 TRP A 37 8.933 -4.048 21.079 1.00 0.00 C ATOM 513 NE1 TRP A 37 10.491 -4.841 19.574 1.00 0.00 N ATOM 514 CE2 TRP A 37 9.141 -4.623 19.801 1.00 0.00 C ATOM 515 CE3 TRP A 37 7.620 -3.762 21.537 1.00 0.00 C ATOM 516 CZ2 TRP A 37 8.040 -4.886 18.957 1.00 0.00 C ATOM 517 CZ3 TRP A 37 6.547 -4.056 20.696 1.00 0.00 C ATOM 518 CH2 TRP A 37 6.754 -4.588 19.416 1.00 0.00 C ATOM 519 OXT TRP A 37 13.236 -1.759 21.658 1.00 0.00 O ATOM 0 H TRP A 37 10.173 -1.429 21.454 1.00 0.00 H new ATOM 0 HA TRP A 37 11.460 -1.631 24.051 1.00 0.00 H new ATOM 0 HB2 TRP A 37 10.972 -4.082 23.658 1.00 0.00 H new ATOM 0 HB3 TRP A 37 9.548 -3.065 23.560 1.00 0.00 H new ATOM 0 HD1 TRP A 37 12.176 -4.402 20.928 1.00 0.00 H new ATOM 0 HE1 TRP A 37 10.933 -5.240 18.746 1.00 0.00 H new ATOM 0 HE3 TRP A 37 7.456 -3.328 22.512 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 8.189 -5.310 17.975 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 5.539 -3.871 21.037 1.00 0.00 H new ATOM 0 HH2 TRP A 37 5.905 -4.771 18.773 1.00 0.00 H new TER 531 TRP A 37