USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=7 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 Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) 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= -2.44! C(o=-2.4!,f=-4.1!) USER MOD Single : A 8 HIS : no HD1:sc= -0.306 K(o=-0.31,f=-2.4) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.0582 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 : amide:sc= -0.0351 X(o=-0.035,f=-0.035) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS :FLIP no HD1:sc= -5.59! C(o=-6.8!,f=-5.6!) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 ASN : amide:sc= -0.522 X(o=-0.52,f=-0.41) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 7.529 5.375 -10.202 1.00 0.00 N ATOM 2 CA LYS A 1 7.740 5.793 -8.819 1.00 0.00 C ATOM 3 C LYS A 1 6.627 5.300 -7.925 1.00 0.00 C ATOM 4 O LYS A 1 5.438 5.456 -8.216 1.00 0.00 O ATOM 5 CB LYS A 1 7.853 7.342 -8.760 1.00 0.00 C ATOM 6 CG LYS A 1 8.635 7.859 -7.527 1.00 0.00 C ATOM 7 CD LYS A 1 8.237 9.259 -7.052 1.00 0.00 C ATOM 8 CE LYS A 1 9.455 9.943 -6.417 1.00 0.00 C ATOM 9 NZ LYS A 1 9.181 11.382 -6.257 1.00 0.00 N ATOM 0 H1 LYS A 1 8.308 5.727 -10.794 1.00 0.00 H new ATOM 0 H2 LYS A 1 7.500 4.337 -10.250 1.00 0.00 H new ATOM 0 H3 LYS A 1 6.628 5.763 -10.548 1.00 0.00 H new ATOM 0 HA LYS A 1 8.668 5.352 -8.455 1.00 0.00 H new ATOM 0 HB2 LYS A 1 8.344 7.697 -9.666 1.00 0.00 H new ATOM 0 HB3 LYS A 1 6.851 7.771 -8.751 1.00 0.00 H new ATOM 0 HG2 LYS A 1 8.493 7.158 -6.705 1.00 0.00 H new ATOM 0 HG3 LYS A 1 9.699 7.860 -7.764 1.00 0.00 H new ATOM 0 HD2 LYS A 1 7.870 9.850 -7.891 1.00 0.00 H new ATOM 0 HD3 LYS A 1 7.424 9.193 -6.329 1.00 0.00 H new ATOM 0 HE2 LYS A 1 9.674 9.494 -5.448 1.00 0.00 H new ATOM 0 HE3 LYS A 1 10.335 9.797 -7.043 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 10.006 11.847 -5.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 8.992 11.805 -7.188 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 8.352 11.511 -5.643 1.00 0.00 H new ATOM 25 N TYR A 2 7.001 4.681 -6.820 1.00 0.00 N ATOM 26 CA TYR A 2 6.043 4.250 -5.805 1.00 0.00 C ATOM 27 C TYR A 2 5.484 5.434 -5.053 1.00 0.00 C ATOM 28 O TYR A 2 6.215 6.314 -4.587 1.00 0.00 O ATOM 29 CB TYR A 2 6.720 3.302 -4.774 1.00 0.00 C ATOM 30 CG TYR A 2 5.907 2.098 -4.284 1.00 0.00 C ATOM 31 CD1 TYR A 2 4.864 2.289 -3.373 1.00 0.00 C ATOM 32 CD2 TYR A 2 6.204 0.807 -4.732 1.00 0.00 C ATOM 33 CE1 TYR A 2 4.129 1.201 -2.910 1.00 0.00 C ATOM 34 CE2 TYR A 2 5.467 -0.280 -4.267 1.00 0.00 C ATOM 35 CZ TYR A 2 4.432 -0.082 -3.357 1.00 0.00 C ATOM 36 OH TYR A 2 3.710 -1.151 -2.907 1.00 0.00 O ATOM 0 H TYR A 2 7.972 4.461 -6.597 1.00 0.00 H new ATOM 0 HA TYR A 2 5.240 3.727 -6.324 1.00 0.00 H new ATOM 0 HB2 TYR A 2 7.643 2.928 -5.216 1.00 0.00 H new ATOM 0 HB3 TYR A 2 7.001 3.896 -3.904 1.00 0.00 H new ATOM 0 HD1 TYR A 2 4.627 3.284 -3.027 1.00 0.00 H new ATOM 0 HD2 TYR A 2 7.006 0.652 -5.439 1.00 0.00 H new ATOM 0 HE1 TYR A 2 3.325 1.352 -2.205 1.00 0.00 H new ATOM 0 HE2 TYR A 2 5.699 -1.277 -4.613 1.00 0.00 H new ATOM 0 HH TYR A 2 4.051 -1.972 -3.319 1.00 0.00 H new ATOM 46 N TYR A 3 4.171 5.483 -4.931 1.00 0.00 N ATOM 47 CA TYR A 3 3.488 6.612 -4.303 1.00 0.00 C ATOM 48 C TYR A 3 2.702 6.168 -3.091 1.00 0.00 C ATOM 49 O TYR A 3 1.478 6.009 -3.134 1.00 0.00 O ATOM 50 CB TYR A 3 2.496 7.288 -5.294 1.00 0.00 C ATOM 51 CG TYR A 3 3.091 8.047 -6.486 1.00 0.00 C ATOM 52 CD1 TYR A 3 4.140 8.949 -6.284 1.00 0.00 C ATOM 53 CD2 TYR A 3 2.587 7.853 -7.776 1.00 0.00 C ATOM 54 CE1 TYR A 3 4.690 9.637 -7.361 1.00 0.00 C ATOM 55 CE2 TYR A 3 3.137 8.545 -8.852 1.00 0.00 C ATOM 56 CZ TYR A 3 4.187 9.436 -8.644 1.00 0.00 C ATOM 57 OH TYR A 3 4.721 10.112 -9.706 1.00 0.00 O ATOM 0 H TYR A 3 3.545 4.748 -5.261 1.00 0.00 H new ATOM 0 HA TYR A 3 4.261 7.321 -4.007 1.00 0.00 H new ATOM 0 HB2 TYR A 3 1.833 6.516 -5.684 1.00 0.00 H new ATOM 0 HB3 TYR A 3 1.877 7.984 -4.728 1.00 0.00 H new ATOM 0 HD1 TYR A 3 4.525 9.112 -5.288 1.00 0.00 H new ATOM 0 HD2 TYR A 3 1.770 7.165 -7.938 1.00 0.00 H new ATOM 0 HE1 TYR A 3 5.506 10.326 -7.202 1.00 0.00 H new ATOM 0 HE2 TYR A 3 2.749 8.391 -9.848 1.00 0.00 H new ATOM 0 HH TYR A 3 4.253 9.853 -10.527 1.00 0.00 H new ATOM 67 N GLY A 4 3.392 5.972 -1.984 1.00 0.00 N ATOM 68 CA GLY A 4 2.748 5.652 -0.713 1.00 0.00 C ATOM 69 C GLY A 4 2.286 4.215 -0.674 1.00 0.00 C ATOM 70 O GLY A 4 3.081 3.271 -0.685 1.00 0.00 O ATOM 0 H GLY A 4 4.409 6.028 -1.934 1.00 0.00 H new ATOM 0 HA2 GLY A 4 3.445 5.834 0.105 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.896 6.314 -0.559 1.00 0.00 H new ATOM 74 N ASN A 5 0.979 4.029 -0.613 1.00 0.00 N ATOM 75 CA ASN A 5 0.399 2.691 -0.477 1.00 0.00 C ATOM 76 C ASN A 5 0.740 1.787 -1.646 1.00 0.00 C ATOM 77 O ASN A 5 0.857 0.566 -1.523 1.00 0.00 O ATOM 78 CB ASN A 5 -1.146 2.804 -0.322 1.00 0.00 C ATOM 79 CG ASN A 5 -1.833 4.076 -0.829 1.00 0.00 C ATOM 80 OD1 ASN A 5 -2.115 4.242 -2.006 1.00 0.00 O ATOM 81 ND2 ASN A 5 -2.148 5.004 0.033 1.00 0.00 N ATOM 0 H ASN A 5 0.294 4.783 -0.655 1.00 0.00 H new ATOM 0 HA ASN A 5 0.832 2.236 0.414 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -1.595 1.955 -0.837 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -1.383 2.697 0.736 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -2.622 5.851 -0.280 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -1.920 4.882 1.020 1.00 0.00 H new ATOM 88 N GLY A 6 0.909 2.406 -2.803 1.00 0.00 N ATOM 89 CA GLY A 6 1.164 1.676 -4.039 1.00 0.00 C ATOM 90 C GLY A 6 0.351 2.198 -5.197 1.00 0.00 C ATOM 91 O GLY A 6 -0.181 1.433 -6.014 1.00 0.00 O ATOM 0 H GLY A 6 0.874 3.419 -2.914 1.00 0.00 H new ATOM 0 HA2 GLY A 6 2.224 1.743 -4.284 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.938 0.621 -3.887 1.00 0.00 H new ATOM 95 N VAL A 7 0.239 3.507 -5.305 1.00 0.00 N ATOM 96 CA VAL A 7 -0.413 4.136 -6.455 1.00 0.00 C ATOM 97 C VAL A 7 0.613 4.469 -7.515 1.00 0.00 C ATOM 98 O VAL A 7 0.905 5.629 -7.814 1.00 0.00 O ATOM 99 CB VAL A 7 -1.197 5.422 -5.978 1.00 0.00 C ATOM 100 CG1 VAL A 7 -1.945 6.235 -7.069 1.00 0.00 C ATOM 101 CG2 VAL A 7 -2.262 5.131 -4.888 1.00 0.00 C ATOM 0 H VAL A 7 0.591 4.166 -4.610 1.00 0.00 H new ATOM 0 HA VAL A 7 -1.131 3.445 -6.897 1.00 0.00 H new ATOM 0 HB VAL A 7 -0.363 6.015 -5.603 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -2.441 7.090 -6.610 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -1.231 6.586 -7.814 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -2.689 5.600 -7.550 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -2.760 6.059 -4.609 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -2.998 4.427 -5.277 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -1.777 4.702 -4.011 1.00 0.00 H new ATOM 111 N HIS A 8 1.167 3.424 -8.112 1.00 0.00 N ATOM 112 CA HIS A 8 2.281 3.562 -9.046 1.00 0.00 C ATOM 113 C HIS A 8 1.870 4.329 -10.283 1.00 0.00 C ATOM 114 O HIS A 8 0.688 4.552 -10.554 1.00 0.00 O ATOM 115 CB HIS A 8 2.725 2.141 -9.433 1.00 0.00 C ATOM 116 CG HIS A 8 2.550 1.120 -8.349 1.00 0.00 C ATOM 117 ND1 HIS A 8 1.470 0.246 -8.224 1.00 0.00 N ATOM 118 CD2 HIS A 8 3.472 0.935 -7.329 1.00 0.00 C ATOM 119 CE1 HIS A 8 1.835 -0.411 -7.107 1.00 0.00 C ATOM 120 NE2 HIS A 8 3.010 -0.066 -6.514 1.00 0.00 N ATOM 0 H HIS A 8 0.862 2.462 -7.966 1.00 0.00 H new ATOM 0 HA HIS A 8 3.093 4.118 -8.578 1.00 0.00 H new ATOM 0 HB2 HIS A 8 2.160 1.823 -10.309 1.00 0.00 H new ATOM 0 HB3 HIS A 8 3.775 2.168 -9.723 1.00 0.00 H new ATOM 0 HD2 HIS A 8 4.393 1.484 -7.200 1.00 0.00 H new ATOM 0 HE1 HIS A 8 1.212 -1.190 -6.693 1.00 0.00 H new ATOM 0 HE2 HIS A 8 3.439 -0.454 -5.674 1.00 0.00 H new ATOM 129 N CYS A 9 2.858 4.733 -11.059 1.00 0.00 N ATOM 130 CA CYS A 9 2.638 5.380 -12.349 1.00 0.00 C ATOM 131 C CYS A 9 3.741 5.028 -13.319 1.00 0.00 C ATOM 132 O CYS A 9 4.847 5.575 -13.278 1.00 0.00 O ATOM 133 CB CYS A 9 2.515 6.901 -12.132 1.00 0.00 C ATOM 134 SG CYS A 9 1.052 7.541 -12.989 1.00 0.00 S ATOM 0 H CYS A 9 3.842 4.623 -10.816 1.00 0.00 H new ATOM 0 HA CYS A 9 1.709 5.020 -12.792 1.00 0.00 H new ATOM 0 HB2 CYS A 9 2.445 7.119 -11.066 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.410 7.402 -12.502 1.00 0.00 H new ATOM 139 N THR A 10 3.458 4.090 -14.207 1.00 0.00 N ATOM 140 CA THR A 10 4.461 3.579 -15.136 1.00 0.00 C ATOM 141 C THR A 10 4.881 4.658 -16.118 1.00 0.00 C ATOM 142 O THR A 10 5.811 5.438 -15.904 1.00 0.00 O ATOM 143 CB THR A 10 3.934 2.291 -15.865 1.00 0.00 C ATOM 144 OG1 THR A 10 2.518 2.316 -15.984 1.00 0.00 O ATOM 145 CG2 THR A 10 4.238 0.945 -15.172 1.00 0.00 C ATOM 0 H THR A 10 2.537 3.663 -14.307 1.00 0.00 H new ATOM 0 HA THR A 10 5.348 3.292 -14.572 1.00 0.00 H new ATOM 0 HB THR A 10 4.466 2.330 -16.816 1.00 0.00 H new ATOM 0 HG1 THR A 10 2.214 1.505 -16.442 1.00 0.00 H new ATOM 0 HG21 THR A 10 3.827 0.129 -15.766 1.00 0.00 H new ATOM 0 HG22 THR A 10 5.317 0.819 -15.080 1.00 0.00 H new ATOM 0 HG23 THR A 10 3.786 0.936 -14.180 1.00 0.00 H new ATOM 153 N LYS A 11 4.179 4.692 -17.235 1.00 0.00 N ATOM 154 CA LYS A 11 4.496 5.572 -18.353 1.00 0.00 C ATOM 155 C LYS A 11 3.303 5.710 -19.273 1.00 0.00 C ATOM 156 O LYS A 11 2.968 6.788 -19.767 1.00 0.00 O ATOM 157 CB LYS A 11 5.728 5.011 -19.115 1.00 0.00 C ATOM 158 CG LYS A 11 5.411 4.564 -20.563 1.00 0.00 C ATOM 159 CD LYS A 11 5.881 3.150 -20.917 1.00 0.00 C ATOM 160 CE LYS A 11 4.745 2.155 -20.645 1.00 0.00 C ATOM 161 NZ LYS A 11 4.971 0.927 -21.428 1.00 0.00 N ATOM 0 H LYS A 11 3.362 4.104 -17.397 1.00 0.00 H new ATOM 0 HA LYS A 11 4.738 6.566 -17.976 1.00 0.00 H new ATOM 0 HB2 LYS A 11 6.506 5.774 -19.141 1.00 0.00 H new ATOM 0 HB3 LYS A 11 6.131 4.163 -18.562 1.00 0.00 H new ATOM 0 HG2 LYS A 11 4.334 4.623 -20.719 1.00 0.00 H new ATOM 0 HG3 LYS A 11 5.872 5.269 -21.255 1.00 0.00 H new ATOM 0 HD2 LYS A 11 6.177 3.104 -21.965 1.00 0.00 H new ATOM 0 HD3 LYS A 11 6.759 2.888 -20.327 1.00 0.00 H new ATOM 0 HE2 LYS A 11 4.701 1.918 -19.582 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.786 2.599 -20.913 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.202 0.252 -21.244 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.993 1.160 -22.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 5.879 0.501 -21.152 1.00 0.00 H new ATOM 175 N SER A 12 2.636 4.589 -19.500 1.00 0.00 N ATOM 176 CA SER A 12 1.389 4.573 -20.260 1.00 0.00 C ATOM 177 C SER A 12 0.212 5.050 -19.440 1.00 0.00 C ATOM 178 O SER A 12 -0.910 5.184 -19.958 1.00 0.00 O ATOM 179 CB SER A 12 1.128 3.161 -20.848 1.00 0.00 C ATOM 180 OG SER A 12 0.979 2.158 -19.837 1.00 0.00 O ATOM 0 H SER A 12 2.937 3.673 -19.168 1.00 0.00 H new ATOM 0 HA SER A 12 1.501 5.277 -21.085 1.00 0.00 H new ATOM 0 HB2 SER A 12 0.227 3.189 -21.461 1.00 0.00 H new ATOM 0 HB3 SER A 12 1.953 2.888 -21.506 1.00 0.00 H new ATOM 0 HG SER A 12 0.815 1.289 -20.260 1.00 0.00 H new ATOM 186 N GLY A 13 0.416 5.328 -18.168 1.00 0.00 N ATOM 187 CA GLY A 13 -0.659 5.816 -17.300 1.00 0.00 C ATOM 188 C GLY A 13 -0.579 5.166 -15.940 1.00 0.00 C ATOM 189 O GLY A 13 0.003 4.090 -15.765 1.00 0.00 O ATOM 0 H GLY A 13 1.318 5.227 -17.702 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -0.587 6.899 -17.197 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -1.626 5.603 -17.755 1.00 0.00 H new ATOM 193 N CYS A 14 -1.154 5.816 -14.946 1.00 0.00 N ATOM 194 CA CYS A 14 -1.176 5.282 -13.587 1.00 0.00 C ATOM 195 C CYS A 14 -1.948 3.985 -13.527 1.00 0.00 C ATOM 196 O CYS A 14 -2.800 3.692 -14.370 1.00 0.00 O ATOM 197 CB CYS A 14 -1.758 6.356 -12.647 1.00 0.00 C ATOM 198 SG CYS A 14 -0.484 7.207 -11.692 1.00 0.00 S ATOM 0 H CYS A 14 -1.616 6.720 -15.050 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.163 5.046 -13.261 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.314 7.086 -13.235 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.468 5.890 -11.964 1.00 0.00 H new ATOM 203 N SER A 15 -1.647 3.180 -12.525 1.00 0.00 N ATOM 204 CA SER A 15 -2.264 1.866 -12.370 1.00 0.00 C ATOM 205 C SER A 15 -2.254 1.429 -10.924 1.00 0.00 C ATOM 206 O SER A 15 -1.421 0.630 -10.489 1.00 0.00 O ATOM 207 CB SER A 15 -1.575 0.821 -13.283 1.00 0.00 C ATOM 208 OG SER A 15 -2.404 -0.314 -13.554 1.00 0.00 O ATOM 0 H SER A 15 -0.972 3.412 -11.796 1.00 0.00 H new ATOM 0 HA SER A 15 -3.306 1.942 -12.682 1.00 0.00 H new ATOM 0 HB2 SER A 15 -1.298 1.295 -14.224 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.652 0.486 -12.811 1.00 0.00 H new ATOM 0 HG SER A 15 -1.922 -0.940 -14.134 1.00 0.00 H new ATOM 214 N VAL A 16 -3.187 1.955 -10.151 1.00 0.00 N ATOM 215 CA VAL A 16 -3.249 1.678 -8.719 1.00 0.00 C ATOM 216 C VAL A 16 -3.482 0.208 -8.458 1.00 0.00 C ATOM 217 O VAL A 16 -4.089 -0.512 -9.256 1.00 0.00 O ATOM 218 CB VAL A 16 -4.384 2.551 -8.049 1.00 0.00 C ATOM 219 CG1 VAL A 16 -4.746 2.110 -6.610 1.00 0.00 C ATOM 220 CG2 VAL A 16 -4.112 4.078 -7.953 1.00 0.00 C ATOM 0 H VAL A 16 -3.918 2.581 -10.489 1.00 0.00 H new ATOM 0 HA VAL A 16 -2.290 1.945 -8.275 1.00 0.00 H new ATOM 0 HB VAL A 16 -5.199 2.371 -8.750 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -5.531 2.756 -6.218 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -5.098 1.078 -6.623 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -3.864 2.184 -5.974 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -4.960 4.569 -7.476 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -3.213 4.251 -7.362 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -3.972 4.486 -8.954 1.00 0.00 H new ATOM 230 N ASN A 17 -2.984 -0.262 -7.329 1.00 0.00 N ATOM 231 CA ASN A 17 -3.219 -1.629 -6.874 1.00 0.00 C ATOM 232 C ASN A 17 -3.987 -1.634 -5.572 1.00 0.00 C ATOM 233 O ASN A 17 -3.418 -1.607 -4.477 1.00 0.00 O ATOM 234 CB ASN A 17 -1.857 -2.366 -6.720 1.00 0.00 C ATOM 235 CG ASN A 17 -1.786 -3.814 -7.214 1.00 0.00 C ATOM 236 OD1 ASN A 17 -2.627 -4.649 -6.916 1.00 0.00 O ATOM 237 ND2 ASN A 17 -0.788 -4.169 -7.978 1.00 0.00 N ATOM 0 H ASN A 17 -2.404 0.290 -6.698 1.00 0.00 H new ATOM 0 HA ASN A 17 -3.822 -2.154 -7.615 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.099 -1.790 -7.251 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -1.584 -2.355 -5.665 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -0.720 -5.129 -8.315 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -0.076 -3.486 -8.237 1.00 0.00 H new ATOM 244 N TRP A 18 -5.301 -1.664 -5.677 1.00 0.00 N ATOM 245 CA TRP A 18 -6.188 -1.539 -4.521 1.00 0.00 C ATOM 246 C TRP A 18 -6.138 -2.720 -3.582 1.00 0.00 C ATOM 247 O TRP A 18 -6.822 -2.726 -2.538 1.00 0.00 O ATOM 248 CB TRP A 18 -7.648 -1.364 -5.045 1.00 0.00 C ATOM 249 CG TRP A 18 -7.996 0.088 -5.397 1.00 0.00 C ATOM 250 CD1 TRP A 18 -8.345 0.568 -6.675 1.00 0.00 C ATOM 251 CD2 TRP A 18 -7.931 1.196 -4.578 1.00 0.00 C ATOM 252 NE1 TRP A 18 -8.511 1.967 -6.674 1.00 0.00 N ATOM 253 CE2 TRP A 18 -8.245 2.333 -5.363 1.00 0.00 C ATOM 254 CE3 TRP A 18 -7.590 1.334 -3.207 1.00 0.00 C ATOM 255 CZ2 TRP A 18 -8.232 3.618 -4.778 1.00 0.00 C ATOM 256 CZ3 TRP A 18 -7.623 2.609 -2.643 1.00 0.00 C ATOM 257 CH2 TRP A 18 -7.915 3.738 -3.422 1.00 0.00 C ATOM 0 H TRP A 18 -5.791 -1.776 -6.564 1.00 0.00 H new ATOM 0 HA TRP A 18 -5.851 -0.677 -3.946 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -7.787 -1.988 -5.928 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -8.344 -1.724 -4.287 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -8.470 -0.058 -7.546 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -8.767 2.570 -7.456 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -7.312 0.474 -2.616 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -8.463 4.493 -5.368 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -7.420 2.729 -1.589 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -7.895 4.717 -2.966 1.00 0.00 H new ATOM 268 N GLY A 19 -5.366 -3.740 -3.898 1.00 0.00 N ATOM 269 CA GLY A 19 -5.173 -4.868 -2.985 1.00 0.00 C ATOM 270 C GLY A 19 -3.847 -4.768 -2.271 1.00 0.00 C ATOM 271 O GLY A 19 -3.731 -5.025 -1.069 1.00 0.00 O ATOM 0 H GLY A 19 -4.858 -3.819 -4.779 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.982 -4.891 -2.255 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.220 -5.803 -3.543 1.00 0.00 H new ATOM 275 N GLU A 20 -2.822 -4.378 -3.005 1.00 0.00 N ATOM 276 CA GLU A 20 -1.501 -4.140 -2.422 1.00 0.00 C ATOM 277 C GLU A 20 -1.489 -2.979 -1.449 1.00 0.00 C ATOM 278 O GLU A 20 -0.564 -2.829 -0.642 1.00 0.00 O ATOM 279 CB GLU A 20 -0.499 -3.895 -3.585 1.00 0.00 C ATOM 280 CG GLU A 20 0.553 -5.015 -3.879 1.00 0.00 C ATOM 281 CD GLU A 20 1.416 -4.888 -5.137 1.00 0.00 C ATOM 282 OE1 GLU A 20 1.632 -5.827 -5.893 1.00 0.00 O ATOM 283 OE2 GLU A 20 1.917 -3.638 -5.335 1.00 0.00 O ATOM 0 H GLU A 20 -2.872 -4.217 -4.011 1.00 0.00 H new ATOM 0 HA GLU A 20 -1.213 -5.016 -1.842 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -1.075 -3.727 -4.495 1.00 0.00 H new ATOM 0 HB3 GLU A 20 0.042 -2.972 -3.375 1.00 0.00 H new ATOM 0 HG2 GLU A 20 1.223 -5.075 -3.021 1.00 0.00 H new ATOM 0 HG3 GLU A 20 0.021 -5.965 -3.935 1.00 0.00 H new ATOM 291 N ALA A 21 -2.514 -2.150 -1.492 1.00 0.00 N ATOM 292 CA ALA A 21 -2.614 -0.996 -0.604 1.00 0.00 C ATOM 293 C ALA A 21 -3.230 -1.387 0.718 1.00 0.00 C ATOM 294 O ALA A 21 -2.855 -0.895 1.786 1.00 0.00 O ATOM 295 CB ALA A 21 -3.419 0.091 -1.338 1.00 0.00 C ATOM 0 H ALA A 21 -3.298 -2.251 -2.136 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.626 -0.603 -0.364 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.512 0.969 -0.699 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.905 0.365 -2.259 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.412 -0.290 -1.577 1.00 0.00 H new ATOM 301 N PHE A 22 -4.188 -2.295 0.662 1.00 0.00 N ATOM 302 CA PHE A 22 -4.794 -2.850 1.870 1.00 0.00 C ATOM 303 C PHE A 22 -3.761 -3.571 2.703 1.00 0.00 C ATOM 304 O PHE A 22 -3.616 -3.348 3.909 1.00 0.00 O ATOM 305 CB PHE A 22 -5.931 -3.845 1.488 1.00 0.00 C ATOM 306 CG PHE A 22 -6.025 -5.151 2.292 1.00 0.00 C ATOM 307 CD1 PHE A 22 -5.270 -6.269 1.930 1.00 0.00 C ATOM 308 CD2 PHE A 22 -6.930 -5.243 3.356 1.00 0.00 C ATOM 309 CE1 PHE A 22 -5.417 -7.465 2.627 1.00 0.00 C ATOM 310 CE2 PHE A 22 -7.069 -6.436 4.057 1.00 0.00 C ATOM 311 CZ PHE A 22 -6.313 -7.547 3.691 1.00 0.00 C ATOM 0 H PHE A 22 -4.568 -2.668 -0.208 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.207 -2.026 2.452 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.883 -3.322 1.582 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.813 -4.104 0.436 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.572 -6.206 1.109 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.523 -4.384 3.634 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.836 -8.330 2.343 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -7.762 -6.501 4.883 1.00 0.00 H new ATOM 0 HZ PHE A 22 -6.422 -8.475 4.233 1.00 0.00 H new ATOM 321 N SER A 23 -3.007 -4.446 2.062 1.00 0.00 N ATOM 322 CA SER A 23 -1.952 -5.194 2.739 1.00 0.00 C ATOM 323 C SER A 23 -0.838 -4.279 3.190 1.00 0.00 C ATOM 324 O SER A 23 -0.247 -4.451 4.262 1.00 0.00 O ATOM 325 CB SER A 23 -1.421 -6.337 1.838 1.00 0.00 C ATOM 326 OG SER A 23 -1.394 -7.604 2.503 1.00 0.00 O ATOM 0 H SER A 23 -3.103 -4.660 1.069 1.00 0.00 H new ATOM 0 HA SER A 23 -2.380 -5.649 3.632 1.00 0.00 H new ATOM 0 HB2 SER A 23 -2.047 -6.412 0.949 1.00 0.00 H new ATOM 0 HB3 SER A 23 -0.415 -6.089 1.500 1.00 0.00 H new ATOM 0 HG SER A 23 -1.053 -8.288 1.890 1.00 0.00 H new ATOM 332 N ALA A 24 -0.520 -3.292 2.372 1.00 0.00 N ATOM 333 CA ALA A 24 0.485 -2.294 2.727 1.00 0.00 C ATOM 334 C ALA A 24 0.188 -1.685 4.077 1.00 0.00 C ATOM 335 O ALA A 24 1.041 -1.589 4.964 1.00 0.00 O ATOM 336 CB ALA A 24 0.528 -1.248 1.599 1.00 0.00 C ATOM 0 H ALA A 24 -0.942 -3.156 1.453 1.00 0.00 H new ATOM 0 HA ALA A 24 1.469 -2.753 2.822 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.272 -0.487 1.836 1.00 0.00 H new ATOM 0 HB2 ALA A 24 0.794 -1.735 0.661 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.451 -0.780 1.500 1.00 0.00 H new ATOM 342 N GLY A 25 -1.053 -1.269 4.259 1.00 0.00 N ATOM 343 CA GLY A 25 -1.467 -0.594 5.484 1.00 0.00 C ATOM 344 C GLY A 25 -1.646 -1.552 6.637 1.00 0.00 C ATOM 345 O GLY A 25 -1.622 -1.148 7.809 1.00 0.00 O ATOM 0 H GLY A 25 -1.798 -1.386 3.572 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -0.723 0.157 5.751 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.403 -0.065 5.306 1.00 0.00 H new ATOM 349 N VAL A 26 -1.840 -2.825 6.350 1.00 0.00 N ATOM 350 CA VAL A 26 -1.910 -3.854 7.385 1.00 0.00 C ATOM 351 C VAL A 26 -0.579 -4.027 8.076 1.00 0.00 C ATOM 352 O VAL A 26 -0.447 -3.885 9.294 1.00 0.00 O ATOM 353 CB VAL A 26 -2.377 -5.223 6.742 1.00 0.00 C ATOM 354 CG1 VAL A 26 -2.478 -6.446 7.693 1.00 0.00 C ATOM 355 CG2 VAL A 26 -3.747 -5.146 6.028 1.00 0.00 C ATOM 0 H VAL A 26 -1.954 -3.180 5.400 1.00 0.00 H new ATOM 0 HA VAL A 26 -2.635 -3.540 8.136 1.00 0.00 H new ATOM 0 HB VAL A 26 -1.555 -5.382 6.044 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.808 -7.319 7.129 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -1.501 -6.646 8.133 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.196 -6.233 8.485 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -3.997 -6.123 5.614 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -4.514 -4.848 6.743 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -3.697 -4.413 5.223 1.00 0.00 H new ATOM 365 N HIS A 27 0.434 -4.365 7.290 1.00 0.00 N ATOM 366 CA HIS A 27 1.779 -4.548 7.834 1.00 0.00 C ATOM 367 C HIS A 27 2.280 -3.259 8.444 1.00 0.00 C ATOM 368 O HIS A 27 3.118 -3.257 9.355 1.00 0.00 O ATOM 369 CB HIS A 27 2.672 -5.006 6.671 1.00 0.00 C ATOM 370 CG HIS A 27 3.140 -3.899 5.774 1.00 0.00 C ATOM 371 ND1 HIS A 27 4.031 -2.919 6.189 1.00 0.00 N flip ATOM 372 CD2 HIS A 27 2.769 -3.722 4.443 1.00 0.00 C flip ATOM 373 CE1 HIS A 27 4.266 -2.083 5.129 1.00 0.00 C flip ATOM 374 NE2 HIS A 27 3.493 -2.625 4.149 1.00 0.00 N flip ATOM 0 H HIS A 27 0.356 -4.517 6.284 1.00 0.00 H new ATOM 0 HA HIS A 27 1.787 -5.293 8.629 1.00 0.00 H new ATOM 0 HB2 HIS A 27 3.543 -5.519 7.078 1.00 0.00 H new ATOM 0 HB3 HIS A 27 2.124 -5.734 6.073 1.00 0.00 H new ATOM 0 HD2 HIS A 27 2.096 -4.298 3.825 1.00 0.00 H new ATOM 0 HE1 HIS A 27 4.904 -1.213 5.083 1.00 0.00 H new ATOM 0 HE2 HIS A 27 3.463 -2.212 3.217 1.00 0.00 H new ATOM 383 N ARG A 28 1.786 -2.137 7.955 1.00 0.00 N ATOM 384 CA ARG A 28 2.083 -0.841 8.565 1.00 0.00 C ATOM 385 C ARG A 28 1.301 -0.675 9.850 1.00 0.00 C ATOM 386 O ARG A 28 1.736 -0.041 10.814 1.00 0.00 O ATOM 387 CB ARG A 28 1.761 0.291 7.551 1.00 0.00 C ATOM 388 CG ARG A 28 1.895 1.730 8.118 1.00 0.00 C ATOM 389 CD ARG A 28 2.319 2.750 7.054 1.00 0.00 C ATOM 390 NE ARG A 28 3.464 3.532 7.586 1.00 0.00 N ATOM 391 CZ ARG A 28 4.293 4.273 6.863 1.00 0.00 C ATOM 392 NH1 ARG A 28 4.216 4.415 5.573 1.00 0.00 N ATOM 393 NH2 ARG A 28 5.233 4.890 7.486 1.00 0.00 N ATOM 0 H ARG A 28 1.177 -2.090 7.138 1.00 0.00 H new ATOM 0 HA ARG A 28 3.142 -0.787 8.817 1.00 0.00 H new ATOM 0 HB2 ARG A 28 2.425 0.190 6.693 1.00 0.00 H new ATOM 0 HB3 ARG A 28 0.744 0.153 7.185 1.00 0.00 H new ATOM 0 HG2 ARG A 28 0.942 2.036 8.549 1.00 0.00 H new ATOM 0 HG3 ARG A 28 2.626 1.730 8.927 1.00 0.00 H new ATOM 0 HD2 ARG A 28 2.602 2.241 6.132 1.00 0.00 H new ATOM 0 HD3 ARG A 28 1.488 3.412 6.810 1.00 0.00 H new ATOM 0 HE ARG A 28 3.627 3.496 8.592 1.00 0.00 H new ATOM 0 HH11 ARG A 28 3.481 3.939 5.050 1.00 0.00 H new ATOM 0 HH12 ARG A 28 4.891 5.003 5.083 1.00 0.00 H new ATOM 0 HH21 ARG A 28 5.319 4.799 8.498 1.00 0.00 H new ATOM 0 HH22 ARG A 28 5.893 5.471 6.968 1.00 0.00 H new ATOM 407 N LEU A 29 0.109 -1.245 9.867 1.00 0.00 N ATOM 408 CA LEU A 29 -0.729 -1.295 11.062 1.00 0.00 C ATOM 409 C LEU A 29 -0.045 -2.071 12.163 1.00 0.00 C ATOM 410 O LEU A 29 -0.092 -1.709 13.343 1.00 0.00 O ATOM 411 CB LEU A 29 -2.124 -1.891 10.720 1.00 0.00 C ATOM 412 CG LEU A 29 -2.769 -2.975 11.626 1.00 0.00 C ATOM 413 CD1 LEU A 29 -2.692 -2.659 13.127 1.00 0.00 C ATOM 414 CD2 LEU A 29 -4.246 -3.170 11.221 1.00 0.00 C ATOM 0 H LEU A 29 -0.311 -1.690 9.051 1.00 0.00 H new ATOM 0 HA LEU A 29 -0.882 -0.279 11.426 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -2.825 -1.058 10.669 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -2.055 -2.311 9.717 1.00 0.00 H new ATOM 0 HG LEU A 29 -2.193 -3.887 11.472 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -3.164 -3.463 13.693 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -1.648 -2.568 13.427 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -3.210 -1.721 13.328 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -4.700 -3.931 11.856 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -4.783 -2.229 11.341 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -4.299 -3.488 10.180 1.00 0.00 H new ATOM 426 N ALA A 30 0.624 -3.147 11.791 1.00 0.00 N ATOM 427 CA ALA A 30 1.346 -3.976 12.755 1.00 0.00 C ATOM 428 C ALA A 30 2.804 -3.589 12.842 1.00 0.00 C ATOM 429 O ALA A 30 3.676 -4.418 13.137 1.00 0.00 O ATOM 430 CB ALA A 30 1.147 -5.444 12.339 1.00 0.00 C ATOM 0 H ALA A 30 0.686 -3.473 10.826 1.00 0.00 H new ATOM 0 HA ALA A 30 0.952 -3.825 13.760 1.00 0.00 H new ATOM 0 HB1 ALA A 30 1.673 -6.095 13.037 1.00 0.00 H new ATOM 0 HB2 ALA A 30 0.084 -5.684 12.350 1.00 0.00 H new ATOM 0 HB3 ALA A 30 1.543 -5.594 11.335 1.00 0.00 H new ATOM 436 N ASN A 31 3.105 -2.327 12.602 1.00 0.00 N ATOM 437 CA ASN A 31 4.462 -1.811 12.766 1.00 0.00 C ATOM 438 C ASN A 31 4.443 -0.436 13.389 1.00 0.00 C ATOM 439 O ASN A 31 4.902 0.552 12.808 1.00 0.00 O ATOM 440 CB ASN A 31 5.179 -1.781 11.385 1.00 0.00 C ATOM 441 CG ASN A 31 6.704 -1.630 11.395 1.00 0.00 C ATOM 442 OD1 ASN A 31 7.444 -2.504 11.820 1.00 0.00 O ATOM 443 ND2 ASN A 31 7.229 -0.527 10.933 1.00 0.00 N ATOM 0 H ASN A 31 2.427 -1.632 12.290 1.00 0.00 H new ATOM 0 HA ASN A 31 5.012 -2.471 13.437 1.00 0.00 H new ATOM 0 HB2 ASN A 31 4.933 -2.702 10.856 1.00 0.00 H new ATOM 0 HB3 ASN A 31 4.761 -0.959 10.804 1.00 0.00 H new ATOM 0 HD21 ASN A 31 8.242 -0.406 10.931 1.00 0.00 H new ATOM 0 HD22 ASN A 31 6.626 0.213 10.574 1.00 0.00 H new ATOM 450 N GLY A 32 3.895 -0.350 14.588 1.00 0.00 N ATOM 451 CA GLY A 32 3.819 0.918 15.310 1.00 0.00 C ATOM 452 C GLY A 32 5.202 1.464 15.580 1.00 0.00 C ATOM 453 O GLY A 32 5.744 2.273 14.822 1.00 0.00 O ATOM 0 H GLY A 32 3.493 -1.143 15.088 1.00 0.00 H new ATOM 0 HA2 GLY A 32 3.245 1.639 14.728 1.00 0.00 H new ATOM 0 HA3 GLY A 32 3.289 0.775 16.252 1.00 0.00 H new ATOM 457 N GLY A 33 5.794 1.023 16.674 1.00 0.00 N ATOM 458 CA GLY A 33 7.173 1.368 17.006 1.00 0.00 C ATOM 459 C GLY A 33 8.003 0.113 17.186 1.00 0.00 C ATOM 460 O GLY A 33 8.401 -0.569 16.240 1.00 0.00 O ATOM 0 H GLY A 33 5.339 0.418 17.358 1.00 0.00 H new ATOM 0 HA2 GLY A 33 7.601 1.984 16.215 1.00 0.00 H new ATOM 0 HA3 GLY A 33 7.196 1.961 17.920 1.00 0.00 H new ATOM 464 N ASN A 34 8.283 -0.196 18.436 1.00 0.00 N ATOM 465 CA ASN A 34 9.062 -1.365 18.831 1.00 0.00 C ATOM 466 C ASN A 34 8.180 -2.548 19.151 1.00 0.00 C ATOM 467 O ASN A 34 8.486 -3.372 20.023 1.00 0.00 O ATOM 468 CB ASN A 34 9.932 -0.960 20.066 1.00 0.00 C ATOM 469 CG ASN A 34 9.653 0.392 20.749 1.00 0.00 C ATOM 470 OD1 ASN A 34 9.121 0.474 21.845 1.00 0.00 O ATOM 471 ND2 ASN A 34 9.993 1.486 20.124 1.00 0.00 N ATOM 0 H ASN A 34 7.971 0.367 19.227 1.00 0.00 H new ATOM 0 HA ASN A 34 9.698 -1.678 18.003 1.00 0.00 H new ATOM 0 HB2 ASN A 34 9.823 -1.741 20.819 1.00 0.00 H new ATOM 0 HB3 ASN A 34 10.976 -0.964 19.752 1.00 0.00 H new ATOM 0 HD21 ASN A 34 9.814 2.394 20.552 1.00 0.00 H new ATOM 0 HD22 ASN A 34 10.438 1.433 19.208 1.00 0.00 H new ATOM 478 N GLY A 35 7.071 -2.670 18.446 1.00 0.00 N ATOM 479 CA GLY A 35 6.082 -3.705 18.735 1.00 0.00 C ATOM 480 C GLY A 35 6.456 -5.019 18.091 1.00 0.00 C ATOM 481 O GLY A 35 7.406 -5.118 17.310 1.00 0.00 O ATOM 0 H GLY A 35 6.827 -2.064 17.663 1.00 0.00 H new ATOM 0 HA2 GLY A 35 5.997 -3.838 19.813 1.00 0.00 H new ATOM 0 HA3 GLY A 35 5.104 -3.387 18.375 1.00 0.00 H new ATOM 485 N PHE A 36 5.701 -6.054 18.409 1.00 0.00 N ATOM 486 CA PHE A 36 5.949 -7.392 17.877 1.00 0.00 C ATOM 487 C PHE A 36 4.653 -8.089 17.538 1.00 0.00 C ATOM 488 O PHE A 36 3.576 -7.744 18.035 1.00 0.00 O ATOM 489 CB PHE A 36 6.722 -8.249 18.924 1.00 0.00 C ATOM 490 CG PHE A 36 7.808 -9.189 18.376 1.00 0.00 C ATOM 491 CD1 PHE A 36 7.474 -10.436 17.843 1.00 0.00 C ATOM 492 CD2 PHE A 36 9.153 -8.809 18.453 1.00 0.00 C ATOM 493 CE1 PHE A 36 8.474 -11.286 17.376 1.00 0.00 C ATOM 494 CE2 PHE A 36 10.149 -9.657 17.984 1.00 0.00 C ATOM 495 CZ PHE A 36 9.810 -10.895 17.443 1.00 0.00 C ATOM 0 H PHE A 36 4.901 -5.998 19.040 1.00 0.00 H new ATOM 0 HA PHE A 36 6.544 -7.285 16.970 1.00 0.00 H new ATOM 0 HB2 PHE A 36 7.187 -7.573 19.642 1.00 0.00 H new ATOM 0 HB3 PHE A 36 5.998 -8.849 19.475 1.00 0.00 H new ATOM 0 HD1 PHE A 36 6.439 -10.742 17.793 1.00 0.00 H new ATOM 0 HD2 PHE A 36 9.418 -7.852 18.879 1.00 0.00 H new ATOM 0 HE1 PHE A 36 8.214 -12.249 16.962 1.00 0.00 H new ATOM 0 HE2 PHE A 36 11.185 -9.356 18.039 1.00 0.00 H new ATOM 0 HZ PHE A 36 10.584 -11.553 17.075 1.00 0.00 H new ATOM 505 N TRP A 37 4.737 -9.089 16.680 1.00 0.00 N ATOM 506 CA TRP A 37 3.556 -9.823 16.232 1.00 0.00 C ATOM 507 C TRP A 37 2.939 -10.600 17.370 1.00 0.00 C ATOM 508 O TRP A 37 3.470 -11.793 17.816 1.00 0.00 O ATOM 509 CB TRP A 37 3.963 -10.794 15.089 1.00 0.00 C ATOM 510 CG TRP A 37 2.792 -11.502 14.401 1.00 0.00 C ATOM 511 CD1 TRP A 37 1.725 -10.867 13.733 1.00 0.00 C ATOM 512 CD2 TRP A 37 2.567 -12.856 14.270 1.00 0.00 C ATOM 513 NE1 TRP A 37 0.826 -11.801 13.184 1.00 0.00 N ATOM 514 CE2 TRP A 37 1.370 -13.028 13.531 1.00 0.00 C ATOM 515 CE3 TRP A 37 3.293 -13.981 14.740 1.00 0.00 C ATOM 516 CZ2 TRP A 37 0.901 -14.328 13.239 1.00 0.00 C ATOM 517 CZ3 TRP A 37 2.816 -15.255 14.428 1.00 0.00 C ATOM 518 CH2 TRP A 37 1.619 -15.426 13.719 1.00 0.00 C ATOM 519 OXT TRP A 37 1.934 -10.104 17.878 1.00 0.00 O ATOM 0 H TRP A 37 5.614 -9.417 16.274 1.00 0.00 H new ATOM 0 HA TRP A 37 2.816 -9.110 15.869 1.00 0.00 H new ATOM 0 HB2 TRP A 37 4.523 -10.236 14.339 1.00 0.00 H new ATOM 0 HB3 TRP A 37 4.638 -11.548 15.495 1.00 0.00 H new ATOM 0 HD1 TRP A 37 1.611 -9.796 13.652 1.00 0.00 H new ATOM 0 HE1 TRP A 37 -0.026 -11.618 12.655 1.00 0.00 H new ATOM 0 HE3 TRP A 37 4.192 -13.855 15.325 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 0.004 -14.471 12.655 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 3.378 -16.123 14.738 1.00 0.00 H new ATOM 0 HH2 TRP A 37 1.245 -16.424 13.541 1.00 0.00 H new TER 531 TRP A 37