USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=6 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 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 3 TYR OH : rot 30:sc= 0 USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -0.227 K(o=-0.23,f=-0.87) USER MOD Single : A 8 HIS : no HD1:sc= -6.14! C(o=-6.1!,f=-9.1!) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.0247 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 X(o=0,f=-0.19) USER MOD Single : A 23 SER OG : rot 180:sc= 0.0125 USER MOD Single : A 27 HIS : no HD1:sc= -2.08 K(o=-2.1,f=-2.7) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 ASN : amide:sc= -0.371 K(o=-0.37,f=-4.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 6.429 2.229 -13.797 1.00 0.00 N ATOM 2 CA LYS A 1 6.676 3.146 -12.688 1.00 0.00 C ATOM 3 C LYS A 1 5.750 2.860 -11.530 1.00 0.00 C ATOM 4 O LYS A 1 4.522 2.911 -11.646 1.00 0.00 O ATOM 5 CB LYS A 1 6.513 4.610 -13.183 1.00 0.00 C ATOM 6 CG LYS A 1 6.415 5.642 -12.032 1.00 0.00 C ATOM 7 CD LYS A 1 6.345 7.105 -12.479 1.00 0.00 C ATOM 8 CE LYS A 1 6.096 7.164 -13.992 1.00 0.00 C ATOM 9 NZ LYS A 1 5.237 8.320 -14.302 1.00 0.00 N ATOM 0 H1 LYS A 1 7.079 2.447 -14.579 1.00 0.00 H new ATOM 0 H2 LYS A 1 6.585 1.251 -13.480 1.00 0.00 H new ATOM 0 H3 LYS A 1 5.447 2.335 -14.123 1.00 0.00 H new ATOM 0 HA LYS A 1 7.696 3.003 -12.330 1.00 0.00 H new ATOM 0 HB2 LYS A 1 7.360 4.867 -13.820 1.00 0.00 H new ATOM 0 HB3 LYS A 1 5.617 4.679 -13.800 1.00 0.00 H new ATOM 0 HG2 LYS A 1 5.530 5.417 -11.437 1.00 0.00 H new ATOM 0 HG3 LYS A 1 7.279 5.518 -11.379 1.00 0.00 H new ATOM 0 HD2 LYS A 1 5.546 7.621 -11.947 1.00 0.00 H new ATOM 0 HD3 LYS A 1 7.275 7.617 -12.232 1.00 0.00 H new ATOM 0 HE2 LYS A 1 7.043 7.248 -14.525 1.00 0.00 H new ATOM 0 HE3 LYS A 1 5.621 6.243 -14.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 5.067 8.361 -15.327 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 4.329 8.221 -13.804 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 5.707 9.195 -13.993 1.00 0.00 H new ATOM 25 N TYR A 2 6.333 2.563 -10.384 1.00 0.00 N ATOM 26 CA TYR A 2 5.574 2.322 -9.160 1.00 0.00 C ATOM 27 C TYR A 2 5.197 3.623 -8.492 1.00 0.00 C ATOM 28 O TYR A 2 5.622 4.710 -8.895 1.00 0.00 O ATOM 29 CB TYR A 2 6.408 1.484 -8.147 1.00 0.00 C ATOM 30 CG TYR A 2 5.626 0.602 -7.168 1.00 0.00 C ATOM 31 CD1 TYR A 2 4.474 -0.063 -7.598 1.00 0.00 C ATOM 32 CD2 TYR A 2 6.056 0.452 -5.845 1.00 0.00 C ATOM 33 CE1 TYR A 2 3.756 -0.864 -6.715 1.00 0.00 C ATOM 34 CE2 TYR A 2 5.334 -0.350 -4.964 1.00 0.00 C ATOM 35 CZ TYR A 2 4.187 -1.006 -5.398 1.00 0.00 C ATOM 36 OH TYR A 2 3.480 -1.789 -4.529 1.00 0.00 O ATOM 0 H TYR A 2 7.343 2.481 -10.270 1.00 0.00 H new ATOM 0 HA TYR A 2 4.674 1.777 -9.444 1.00 0.00 H new ATOM 0 HB2 TYR A 2 7.086 0.845 -8.713 1.00 0.00 H new ATOM 0 HB3 TYR A 2 7.026 2.170 -7.567 1.00 0.00 H new ATOM 0 HD1 TYR A 2 4.140 0.045 -8.619 1.00 0.00 H new ATOM 0 HD2 TYR A 2 6.948 0.958 -5.507 1.00 0.00 H new ATOM 0 HE1 TYR A 2 2.866 -1.375 -7.050 1.00 0.00 H new ATOM 0 HE2 TYR A 2 5.665 -0.463 -3.942 1.00 0.00 H new ATOM 0 HH TYR A 2 3.917 -1.781 -3.652 1.00 0.00 H new ATOM 46 N TYR A 3 4.390 3.531 -7.451 1.00 0.00 N ATOM 47 CA TYR A 3 3.973 4.705 -6.690 1.00 0.00 C ATOM 48 C TYR A 3 3.748 4.356 -5.236 1.00 0.00 C ATOM 49 O TYR A 3 3.945 3.220 -4.799 1.00 0.00 O ATOM 50 CB TYR A 3 2.647 5.291 -7.258 1.00 0.00 C ATOM 51 CG TYR A 3 2.753 6.241 -8.457 1.00 0.00 C ATOM 52 CD1 TYR A 3 3.019 7.598 -8.250 1.00 0.00 C ATOM 53 CD2 TYR A 3 2.592 5.762 -9.760 1.00 0.00 C ATOM 54 CE1 TYR A 3 3.099 8.470 -9.332 1.00 0.00 C ATOM 55 CE2 TYR A 3 2.667 6.637 -10.841 1.00 0.00 C ATOM 56 CZ TYR A 3 2.924 7.988 -10.626 1.00 0.00 C ATOM 57 OH TYR A 3 3.004 8.842 -11.690 1.00 0.00 O ATOM 0 H TYR A 3 4.005 2.651 -7.108 1.00 0.00 H new ATOM 0 HA TYR A 3 4.772 5.441 -6.774 1.00 0.00 H new ATOM 0 HB2 TYR A 3 2.005 4.458 -7.544 1.00 0.00 H new ATOM 0 HB3 TYR A 3 2.140 5.821 -6.452 1.00 0.00 H new ATOM 0 HD1 TYR A 3 3.163 7.971 -7.247 1.00 0.00 H new ATOM 0 HD2 TYR A 3 2.409 4.711 -9.929 1.00 0.00 H new ATOM 0 HE1 TYR A 3 3.297 9.519 -9.168 1.00 0.00 H new ATOM 0 HE2 TYR A 3 2.526 6.267 -11.846 1.00 0.00 H new ATOM 0 HH TYR A 3 3.619 9.574 -11.476 1.00 0.00 H new ATOM 67 N GLY A 4 3.346 5.348 -4.464 1.00 0.00 N ATOM 68 CA GLY A 4 3.177 5.231 -3.023 1.00 0.00 C ATOM 69 C GLY A 4 2.437 3.985 -2.584 1.00 0.00 C ATOM 70 O GLY A 4 2.994 2.912 -2.340 1.00 0.00 O ATOM 0 H GLY A 4 3.123 6.276 -4.825 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.160 5.242 -2.551 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.639 6.107 -2.659 1.00 0.00 H new ATOM 74 N ASN A 5 1.126 4.140 -2.446 1.00 0.00 N ATOM 75 CA ASN A 5 0.262 3.081 -1.932 1.00 0.00 C ATOM 76 C ASN A 5 0.254 1.845 -2.806 1.00 0.00 C ATOM 77 O ASN A 5 -0.296 0.801 -2.424 1.00 0.00 O ATOM 78 CB ASN A 5 -1.187 3.637 -1.776 1.00 0.00 C ATOM 79 CG ASN A 5 -1.956 3.232 -0.514 1.00 0.00 C ATOM 80 OD1 ASN A 5 -1.749 2.177 0.067 1.00 0.00 O ATOM 81 ND2 ASN A 5 -2.867 4.042 -0.047 1.00 0.00 N ATOM 0 H ASN A 5 0.632 4.999 -2.686 1.00 0.00 H new ATOM 0 HA ASN A 5 0.661 2.772 -0.966 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -1.137 4.725 -1.808 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -1.767 3.319 -2.643 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -3.393 3.790 0.790 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -3.053 4.927 -0.519 1.00 0.00 H new ATOM 88 N GLY A 6 0.861 1.914 -3.974 1.00 0.00 N ATOM 89 CA GLY A 6 1.013 0.746 -4.836 1.00 0.00 C ATOM 90 C GLY A 6 0.195 0.891 -6.098 1.00 0.00 C ATOM 91 O GLY A 6 -0.603 0.024 -6.463 1.00 0.00 O ATOM 0 H GLY A 6 1.262 2.771 -4.355 1.00 0.00 H new ATOM 0 HA2 GLY A 6 2.064 0.614 -5.093 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.702 -0.150 -4.298 1.00 0.00 H new ATOM 95 N VAL A 7 0.392 1.998 -6.789 1.00 0.00 N ATOM 96 CA VAL A 7 -0.245 2.234 -8.081 1.00 0.00 C ATOM 97 C VAL A 7 0.749 2.088 -9.209 1.00 0.00 C ATOM 98 O VAL A 7 1.884 2.568 -9.144 1.00 0.00 O ATOM 99 CB VAL A 7 -0.909 3.668 -8.096 1.00 0.00 C ATOM 100 CG1 VAL A 7 -1.237 4.262 -9.494 1.00 0.00 C ATOM 101 CG2 VAL A 7 -2.232 3.755 -7.296 1.00 0.00 C ATOM 0 H VAL A 7 0.995 2.759 -6.476 1.00 0.00 H new ATOM 0 HA VAL A 7 -1.023 1.485 -8.230 1.00 0.00 H new ATOM 0 HB VAL A 7 -0.110 4.248 -7.634 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -1.688 5.247 -9.374 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -0.320 4.351 -10.076 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -1.934 3.605 -10.014 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -2.626 4.770 -7.354 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -2.958 3.059 -7.717 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -2.044 3.498 -6.254 1.00 0.00 H new ATOM 111 N HIS A 8 0.335 1.406 -10.260 1.00 0.00 N ATOM 112 CA HIS A 8 1.181 1.191 -11.430 1.00 0.00 C ATOM 113 C HIS A 8 0.504 1.694 -12.683 1.00 0.00 C ATOM 114 O HIS A 8 -0.224 0.967 -13.367 1.00 0.00 O ATOM 115 CB HIS A 8 1.422 -0.324 -11.526 1.00 0.00 C ATOM 116 CG HIS A 8 1.346 -1.028 -10.203 1.00 0.00 C ATOM 117 ND1 HIS A 8 0.217 -1.128 -9.393 1.00 0.00 N ATOM 118 CD2 HIS A 8 2.435 -1.679 -9.638 1.00 0.00 C ATOM 119 CE1 HIS A 8 0.727 -1.845 -8.375 1.00 0.00 C ATOM 120 NE2 HIS A 8 2.034 -2.216 -8.442 1.00 0.00 N ATOM 0 H HIS A 8 -0.591 0.985 -10.332 1.00 0.00 H new ATOM 0 HA HIS A 8 2.120 1.736 -11.332 1.00 0.00 H new ATOM 0 HB2 HIS A 8 0.686 -0.759 -12.202 1.00 0.00 H new ATOM 0 HB3 HIS A 8 2.403 -0.500 -11.966 1.00 0.00 H new ATOM 0 HD2 HIS A 8 3.424 -1.750 -10.066 1.00 0.00 H new ATOM 0 HE1 HIS A 8 0.115 -2.118 -7.528 1.00 0.00 H new ATOM 0 HE2 HIS A 8 2.579 -2.758 -7.771 1.00 0.00 H new ATOM 129 N CYS A 9 0.725 2.956 -13.002 1.00 0.00 N ATOM 130 CA CYS A 9 0.064 3.589 -14.141 1.00 0.00 C ATOM 131 C CYS A 9 0.871 3.405 -15.405 1.00 0.00 C ATOM 132 O CYS A 9 1.992 3.899 -15.543 1.00 0.00 O ATOM 133 CB CYS A 9 -0.180 5.074 -13.809 1.00 0.00 C ATOM 134 SG CYS A 9 -1.480 5.250 -12.567 1.00 0.00 S ATOM 0 H CYS A 9 1.359 3.569 -12.490 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.899 3.114 -14.325 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.742 5.525 -13.443 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.461 5.612 -14.714 1.00 0.00 H new ATOM 139 N THR A 10 0.299 2.688 -16.355 1.00 0.00 N ATOM 140 CA THR A 10 0.983 2.361 -17.602 1.00 0.00 C ATOM 141 C THR A 10 0.552 3.287 -18.714 1.00 0.00 C ATOM 142 O THR A 10 -0.099 4.312 -18.499 1.00 0.00 O ATOM 143 CB THR A 10 0.725 0.867 -17.995 1.00 0.00 C ATOM 144 OG1 THR A 10 -0.295 0.306 -17.179 1.00 0.00 O ATOM 145 CG2 THR A 10 1.920 -0.098 -17.839 1.00 0.00 C ATOM 0 H THR A 10 -0.648 2.315 -16.289 1.00 0.00 H new ATOM 0 HA THR A 10 2.053 2.497 -17.447 1.00 0.00 H new ATOM 0 HB THR A 10 0.472 0.942 -19.053 1.00 0.00 H new ATOM 0 HG1 THR A 10 -0.445 -0.627 -17.438 1.00 0.00 H new ATOM 0 HG21 THR A 10 1.619 -1.101 -18.141 1.00 0.00 H new ATOM 0 HG22 THR A 10 2.744 0.239 -18.468 1.00 0.00 H new ATOM 0 HG23 THR A 10 2.241 -0.114 -16.798 1.00 0.00 H new ATOM 153 N LYS A 11 0.905 2.925 -19.935 1.00 0.00 N ATOM 154 CA LYS A 11 0.531 3.704 -21.111 1.00 0.00 C ATOM 155 C LYS A 11 -0.966 3.725 -21.300 1.00 0.00 C ATOM 156 O LYS A 11 -1.546 4.707 -21.781 1.00 0.00 O ATOM 157 CB LYS A 11 1.239 3.119 -22.366 1.00 0.00 C ATOM 158 CG LYS A 11 1.151 1.575 -22.456 1.00 0.00 C ATOM 159 CD LYS A 11 2.431 0.883 -22.933 1.00 0.00 C ATOM 160 CE LYS A 11 2.131 -0.595 -23.218 1.00 0.00 C ATOM 161 NZ LYS A 11 3.322 -1.232 -23.807 1.00 0.00 N ATOM 0 H LYS A 11 1.454 2.091 -20.143 1.00 0.00 H new ATOM 0 HA LYS A 11 0.854 4.735 -20.966 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.794 3.554 -23.261 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.288 3.416 -22.354 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.888 1.183 -21.474 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.339 1.311 -23.133 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.808 1.370 -23.833 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.209 0.969 -22.174 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.851 -1.105 -22.296 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.285 -0.681 -23.900 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.120 -2.234 -24.001 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.570 -0.751 -24.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.118 -1.162 -23.142 1.00 0.00 H new ATOM 175 N SER A 12 -1.627 2.647 -20.922 1.00 0.00 N ATOM 176 CA SER A 12 -3.063 2.503 -21.166 1.00 0.00 C ATOM 177 C SER A 12 -3.904 3.395 -20.279 1.00 0.00 C ATOM 178 O SER A 12 -5.101 3.602 -20.534 1.00 0.00 O ATOM 179 CB SER A 12 -3.488 1.018 -21.027 1.00 0.00 C ATOM 180 OG SER A 12 -3.289 0.505 -19.706 1.00 0.00 O ATOM 0 H SER A 12 -1.199 1.854 -20.444 1.00 0.00 H new ATOM 0 HA SER A 12 -3.247 2.831 -22.189 1.00 0.00 H new ATOM 0 HB2 SER A 12 -4.540 0.919 -21.295 1.00 0.00 H new ATOM 0 HB3 SER A 12 -2.920 0.415 -21.735 1.00 0.00 H new ATOM 0 HG SER A 12 -3.574 -0.432 -19.673 1.00 0.00 H new ATOM 186 N GLY A 13 -3.317 3.952 -19.239 1.00 0.00 N ATOM 187 CA GLY A 13 -4.057 4.775 -18.282 1.00 0.00 C ATOM 188 C GLY A 13 -3.494 4.605 -16.892 1.00 0.00 C ATOM 189 O GLY A 13 -2.376 5.031 -16.586 1.00 0.00 O ATOM 0 H GLY A 13 -2.324 3.853 -19.028 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -4.003 5.823 -18.577 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -5.110 4.495 -18.291 1.00 0.00 H new ATOM 193 N CYS A 14 -4.263 3.974 -16.022 1.00 0.00 N ATOM 194 CA CYS A 14 -3.777 3.634 -14.685 1.00 0.00 C ATOM 195 C CYS A 14 -4.201 2.238 -14.297 1.00 0.00 C ATOM 196 O CYS A 14 -5.172 1.681 -14.817 1.00 0.00 O ATOM 197 CB CYS A 14 -4.264 4.702 -13.685 1.00 0.00 C ATOM 198 SG CYS A 14 -3.066 6.053 -13.567 1.00 0.00 S ATOM 0 H CYS A 14 -5.223 3.685 -16.211 1.00 0.00 H new ATOM 0 HA CYS A 14 -2.687 3.634 -14.675 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -5.231 5.092 -14.003 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.409 4.250 -12.704 1.00 0.00 H new ATOM 203 N SER A 15 -3.466 1.644 -13.375 1.00 0.00 N ATOM 204 CA SER A 15 -3.684 0.252 -12.993 1.00 0.00 C ATOM 205 C SER A 15 -3.399 0.041 -11.525 1.00 0.00 C ATOM 206 O SER A 15 -2.418 -0.598 -11.134 1.00 0.00 O ATOM 207 CB SER A 15 -2.839 -0.699 -13.878 1.00 0.00 C ATOM 208 OG SER A 15 -3.497 -1.941 -14.150 1.00 0.00 O ATOM 0 H SER A 15 -2.707 2.103 -12.871 1.00 0.00 H new ATOM 0 HA SER A 15 -4.735 0.014 -13.159 1.00 0.00 H new ATOM 0 HB2 SER A 15 -2.610 -0.202 -14.820 1.00 0.00 H new ATOM 0 HB3 SER A 15 -1.888 -0.898 -13.383 1.00 0.00 H new ATOM 0 HG SER A 15 -2.921 -2.500 -14.712 1.00 0.00 H new ATOM 214 N VAL A 16 -4.265 0.576 -10.683 1.00 0.00 N ATOM 215 CA VAL A 16 -4.090 0.487 -9.237 1.00 0.00 C ATOM 216 C VAL A 16 -4.254 -0.936 -8.756 1.00 0.00 C ATOM 217 O VAL A 16 -5.007 -1.734 -9.321 1.00 0.00 O ATOM 218 CB VAL A 16 -5.118 1.441 -8.508 1.00 0.00 C ATOM 219 CG1 VAL A 16 -6.534 0.854 -8.248 1.00 0.00 C ATOM 220 CG2 VAL A 16 -4.630 1.952 -7.130 1.00 0.00 C ATOM 0 H VAL A 16 -5.102 1.080 -10.974 1.00 0.00 H new ATOM 0 HA VAL A 16 -3.077 0.807 -8.993 1.00 0.00 H new ATOM 0 HB VAL A 16 -5.185 2.244 -9.242 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -7.150 1.599 -7.744 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -6.996 0.584 -9.198 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -6.450 -0.033 -7.620 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -5.389 2.600 -6.693 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -4.453 1.103 -6.469 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -3.704 2.513 -7.257 1.00 0.00 H new ATOM 230 N ASN A 17 -3.534 -1.276 -7.704 1.00 0.00 N ATOM 231 CA ASN A 17 -3.682 -2.571 -7.045 1.00 0.00 C ATOM 232 C ASN A 17 -4.194 -2.390 -5.633 1.00 0.00 C ATOM 233 O ASN A 17 -3.495 -2.612 -4.642 1.00 0.00 O ATOM 234 CB ASN A 17 -2.322 -3.327 -7.055 1.00 0.00 C ATOM 235 CG ASN A 17 -2.375 -4.842 -7.282 1.00 0.00 C ATOM 236 OD1 ASN A 17 -3.380 -5.500 -7.059 1.00 0.00 O ATOM 237 ND2 ASN A 17 -1.314 -5.446 -7.745 1.00 0.00 N ATOM 0 H ASN A 17 -2.832 -0.670 -7.280 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.413 -3.168 -7.591 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.695 -2.889 -7.832 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -1.824 -3.143 -6.103 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -1.333 -6.452 -7.915 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -0.466 -4.912 -7.937 1.00 0.00 H new ATOM 244 N TRP A 18 -5.437 -1.961 -5.530 1.00 0.00 N ATOM 245 CA TRP A 18 -6.056 -1.609 -4.255 1.00 0.00 C ATOM 246 C TRP A 18 -5.889 -2.671 -3.198 1.00 0.00 C ATOM 247 O TRP A 18 -6.000 -2.391 -1.990 1.00 0.00 O ATOM 248 CB TRP A 18 -7.577 -1.357 -4.504 1.00 0.00 C ATOM 249 CG TRP A 18 -7.870 0.086 -4.948 1.00 0.00 C ATOM 250 CD1 TRP A 18 -8.489 0.476 -6.152 1.00 0.00 C ATOM 251 CD2 TRP A 18 -7.486 1.252 -4.320 1.00 0.00 C ATOM 252 NE1 TRP A 18 -8.506 1.878 -6.292 1.00 0.00 N ATOM 253 CE2 TRP A 18 -7.873 2.335 -5.147 1.00 0.00 C ATOM 254 CE3 TRP A 18 -6.795 1.480 -3.100 1.00 0.00 C ATOM 255 CZ2 TRP A 18 -7.568 3.659 -4.760 1.00 0.00 C ATOM 256 CZ3 TRP A 18 -6.537 2.798 -2.724 1.00 0.00 C ATOM 257 CH2 TRP A 18 -6.940 3.873 -3.529 1.00 0.00 C ATOM 0 H TRP A 18 -6.056 -1.844 -6.332 1.00 0.00 H new ATOM 0 HA TRP A 18 -5.556 -0.717 -3.878 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -7.936 -2.048 -5.266 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -8.132 -1.573 -3.591 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -8.899 -0.213 -6.876 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -8.894 2.429 -7.058 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -6.478 0.655 -2.480 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -7.815 4.491 -5.403 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -6.018 2.994 -1.797 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -6.762 4.884 -3.193 1.00 0.00 H new ATOM 268 N GLY A 19 -5.633 -3.900 -3.601 1.00 0.00 N ATOM 269 CA GLY A 19 -5.461 -4.996 -2.644 1.00 0.00 C ATOM 270 C GLY A 19 -4.089 -4.943 -2.018 1.00 0.00 C ATOM 271 O GLY A 19 -3.919 -5.061 -0.800 1.00 0.00 O ATOM 0 H GLY A 19 -5.538 -4.173 -4.579 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.224 -4.932 -1.868 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.600 -5.952 -3.149 1.00 0.00 H new ATOM 275 N GLU A 20 -3.078 -4.752 -2.847 1.00 0.00 N ATOM 276 CA GLU A 20 -1.714 -4.557 -2.356 1.00 0.00 C ATOM 277 C GLU A 20 -1.573 -3.304 -1.518 1.00 0.00 C ATOM 278 O GLU A 20 -0.596 -3.131 -0.781 1.00 0.00 O ATOM 279 CB GLU A 20 -0.759 -4.514 -3.583 1.00 0.00 C ATOM 280 CG GLU A 20 0.460 -5.495 -3.589 1.00 0.00 C ATOM 281 CD GLU A 20 1.150 -5.787 -4.924 1.00 0.00 C ATOM 282 OE1 GLU A 20 0.804 -6.696 -5.667 1.00 0.00 O ATOM 283 OE2 GLU A 20 2.181 -4.943 -5.205 1.00 0.00 O ATOM 0 H GLU A 20 -3.169 -4.727 -3.863 1.00 0.00 H new ATOM 0 HA GLU A 20 -1.455 -5.387 -1.699 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -1.352 -4.710 -4.477 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -0.373 -3.499 -3.673 1.00 0.00 H new ATOM 0 HG2 GLU A 20 1.211 -5.096 -2.907 1.00 0.00 H new ATOM 0 HG3 GLU A 20 0.124 -6.445 -3.173 1.00 0.00 H new ATOM 291 N ALA A 21 -2.547 -2.419 -1.599 1.00 0.00 N ATOM 292 CA ALA A 21 -2.549 -1.188 -0.814 1.00 0.00 C ATOM 293 C ALA A 21 -3.073 -1.435 0.580 1.00 0.00 C ATOM 294 O ALA A 21 -2.590 -0.871 1.568 1.00 0.00 O ATOM 295 CB ALA A 21 -3.375 -0.145 -1.586 1.00 0.00 C ATOM 0 H ALA A 21 -3.359 -2.527 -2.207 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.535 -0.810 -0.681 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.397 0.789 -1.025 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.922 0.028 -2.562 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.393 -0.512 -1.718 1.00 0.00 H new ATOM 301 N PHE A 22 -4.085 -2.277 0.687 1.00 0.00 N ATOM 302 CA PHE A 22 -4.602 -2.693 1.989 1.00 0.00 C ATOM 303 C PHE A 22 -3.538 -3.424 2.775 1.00 0.00 C ATOM 304 O PHE A 22 -3.355 -3.226 3.979 1.00 0.00 O ATOM 305 CB PHE A 22 -5.829 -3.638 1.807 1.00 0.00 C ATOM 306 CG PHE A 22 -5.976 -4.769 2.837 1.00 0.00 C ATOM 307 CD1 PHE A 22 -6.486 -4.514 4.113 1.00 0.00 C ATOM 308 CD2 PHE A 22 -5.589 -6.071 2.498 1.00 0.00 C ATOM 309 CE1 PHE A 22 -6.599 -5.547 5.040 1.00 0.00 C ATOM 310 CE2 PHE A 22 -5.705 -7.102 3.424 1.00 0.00 C ATOM 311 CZ PHE A 22 -6.207 -6.839 4.696 1.00 0.00 C ATOM 0 H PHE A 22 -4.569 -2.690 -0.110 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.904 -1.797 2.532 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.735 -3.032 1.833 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.773 -4.085 0.814 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.793 -3.514 4.381 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.198 -6.276 1.512 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -6.991 -5.347 6.026 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -5.406 -8.105 3.157 1.00 0.00 H new ATOM 0 HZ PHE A 22 -6.293 -7.638 5.417 1.00 0.00 H new ATOM 321 N SER A 23 -2.806 -4.278 2.080 1.00 0.00 N ATOM 322 CA SER A 23 -1.724 -5.052 2.679 1.00 0.00 C ATOM 323 C SER A 23 -0.605 -4.151 3.142 1.00 0.00 C ATOM 324 O SER A 23 -0.009 -4.343 4.207 1.00 0.00 O ATOM 325 CB SER A 23 -1.214 -6.136 1.696 1.00 0.00 C ATOM 326 OG SER A 23 -2.234 -6.604 0.807 1.00 0.00 O ATOM 0 H SER A 23 -2.942 -4.457 1.085 1.00 0.00 H new ATOM 0 HA SER A 23 -2.116 -5.562 3.559 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.388 -5.730 1.112 1.00 0.00 H new ATOM 0 HB3 SER A 23 -0.819 -6.978 2.264 1.00 0.00 H new ATOM 0 HG SER A 23 -1.860 -7.284 0.208 1.00 0.00 H new ATOM 332 N ALA A 24 -0.301 -3.143 2.345 1.00 0.00 N ATOM 333 CA ALA A 24 0.702 -2.146 2.712 1.00 0.00 C ATOM 334 C ALA A 24 0.362 -1.499 4.033 1.00 0.00 C ATOM 335 O ALA A 24 1.212 -1.317 4.909 1.00 0.00 O ATOM 336 CB ALA A 24 0.798 -1.131 1.559 1.00 0.00 C ATOM 0 H ALA A 24 -0.734 -2.988 1.434 1.00 0.00 H new ATOM 0 HA ALA A 24 1.677 -2.612 2.856 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.541 -0.372 1.804 1.00 0.00 H new ATOM 0 HB2 ALA A 24 1.093 -1.646 0.645 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.172 -0.656 1.411 1.00 0.00 H new ATOM 342 N GLY A 25 -0.898 -1.144 4.196 1.00 0.00 N ATOM 343 CA GLY A 25 -1.361 -0.457 5.399 1.00 0.00 C ATOM 344 C GLY A 25 -1.464 -1.413 6.563 1.00 0.00 C ATOM 345 O GLY A 25 -1.252 -1.053 7.725 1.00 0.00 O ATOM 0 H GLY A 25 -1.629 -1.319 3.507 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -0.673 0.351 5.648 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.333 -0.002 5.211 1.00 0.00 H new ATOM 349 N VAL A 26 -1.800 -2.655 6.268 1.00 0.00 N ATOM 350 CA VAL A 26 -1.867 -3.698 7.289 1.00 0.00 C ATOM 351 C VAL A 26 -0.508 -3.948 7.896 1.00 0.00 C ATOM 352 O VAL A 26 -0.371 -4.247 9.087 1.00 0.00 O ATOM 353 CB VAL A 26 -2.461 -5.023 6.665 1.00 0.00 C ATOM 354 CG1 VAL A 26 -1.460 -6.203 6.624 1.00 0.00 C ATOM 355 CG2 VAL A 26 -3.738 -5.592 7.343 1.00 0.00 C ATOM 0 H VAL A 26 -2.033 -2.973 5.327 1.00 0.00 H new ATOM 0 HA VAL A 26 -2.527 -3.362 8.089 1.00 0.00 H new ATOM 0 HB VAL A 26 -2.710 -4.663 5.667 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -1.943 -7.075 6.182 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -0.594 -5.925 6.023 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -1.137 -6.442 7.637 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.050 -6.500 6.827 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -3.524 -5.823 8.387 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -4.537 -4.853 7.292 1.00 0.00 H new ATOM 365 N HIS A 27 0.527 -3.841 7.083 1.00 0.00 N ATOM 366 CA HIS A 27 1.901 -3.938 7.573 1.00 0.00 C ATOM 367 C HIS A 27 2.212 -2.794 8.509 1.00 0.00 C ATOM 368 O HIS A 27 2.691 -2.977 9.632 1.00 0.00 O ATOM 369 CB HIS A 27 2.812 -3.887 6.336 1.00 0.00 C ATOM 370 CG HIS A 27 2.486 -4.967 5.345 1.00 0.00 C ATOM 371 ND1 HIS A 27 1.869 -6.181 5.638 1.00 0.00 N ATOM 372 CD2 HIS A 27 2.776 -4.857 3.992 1.00 0.00 C ATOM 373 CE1 HIS A 27 1.832 -6.723 4.406 1.00 0.00 C ATOM 374 NE2 HIS A 27 2.349 -6.003 3.373 1.00 0.00 N ATOM 0 H HIS A 27 0.448 -3.687 6.078 1.00 0.00 H new ATOM 0 HA HIS A 27 2.053 -4.861 8.133 1.00 0.00 H new ATOM 0 HB2 HIS A 27 2.714 -2.914 5.855 1.00 0.00 H new ATOM 0 HB3 HIS A 27 3.852 -3.985 6.649 1.00 0.00 H new ATOM 0 HD2 HIS A 27 3.254 -4.016 3.511 1.00 0.00 H new ATOM 0 HE1 HIS A 27 1.404 -7.701 4.242 1.00 0.00 H new ATOM 0 HE2 HIS A 27 2.405 -6.253 2.386 1.00 0.00 H new ATOM 383 N ARG A 28 1.928 -1.587 8.055 1.00 0.00 N ATOM 384 CA ARG A 28 2.052 -0.394 8.886 1.00 0.00 C ATOM 385 C ARG A 28 1.286 -0.559 10.179 1.00 0.00 C ATOM 386 O ARG A 28 1.696 -0.094 11.246 1.00 0.00 O ATOM 387 CB ARG A 28 1.547 0.835 8.082 1.00 0.00 C ATOM 388 CG ARG A 28 2.330 2.152 8.326 1.00 0.00 C ATOM 389 CD ARG A 28 1.406 3.360 8.528 1.00 0.00 C ATOM 390 NE ARG A 28 0.371 3.345 7.463 1.00 0.00 N ATOM 391 CZ ARG A 28 -0.665 4.170 7.384 1.00 0.00 C ATOM 392 NH1 ARG A 28 -0.914 5.118 8.239 1.00 0.00 N ATOM 393 NH2 ARG A 28 -1.472 4.017 6.395 1.00 0.00 N ATOM 0 H ARG A 28 1.606 -1.402 7.105 1.00 0.00 H new ATOM 0 HA ARG A 28 3.098 -0.240 9.151 1.00 0.00 H new ATOM 0 HB2 ARG A 28 1.591 0.597 7.019 1.00 0.00 H new ATOM 0 HB3 ARG A 28 0.499 1.004 8.328 1.00 0.00 H new ATOM 0 HG2 ARG A 28 2.966 2.035 9.204 1.00 0.00 H new ATOM 0 HG3 ARG A 28 2.989 2.341 7.478 1.00 0.00 H new ATOM 0 HD2 ARG A 28 0.938 3.319 9.512 1.00 0.00 H new ATOM 0 HD3 ARG A 28 1.979 4.286 8.486 1.00 0.00 H new ATOM 0 HE ARG A 28 0.465 2.641 6.731 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -0.292 5.264 9.034 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -1.731 5.715 8.114 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -1.303 3.282 5.708 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -2.281 4.630 6.297 1.00 0.00 H new ATOM 407 N LEU A 29 0.159 -1.241 10.097 1.00 0.00 N ATOM 408 CA LEU A 29 -0.739 -1.406 11.237 1.00 0.00 C ATOM 409 C LEU A 29 -0.215 -2.453 12.191 1.00 0.00 C ATOM 410 O LEU A 29 -0.279 -2.309 13.416 1.00 0.00 O ATOM 411 CB LEU A 29 -2.174 -1.757 10.750 1.00 0.00 C ATOM 412 CG LEU A 29 -2.984 -2.825 11.533 1.00 0.00 C ATOM 413 CD1 LEU A 29 -3.038 -2.545 13.044 1.00 0.00 C ATOM 414 CD2 LEU A 29 -4.413 -2.915 10.975 1.00 0.00 C ATOM 0 H LEU A 29 -0.164 -1.697 9.244 1.00 0.00 H new ATOM 0 HA LEU A 29 -0.785 -0.461 11.779 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -2.757 -0.836 10.747 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -2.100 -2.091 9.715 1.00 0.00 H new ATOM 0 HG LEU A 29 -2.466 -3.774 11.398 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -3.617 -3.325 13.538 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -2.026 -2.534 13.448 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -3.509 -1.578 13.218 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -4.974 -3.667 11.530 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -4.905 -1.947 11.076 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -4.376 -3.195 9.922 1.00 0.00 H new ATOM 426 N ALA A 30 0.327 -3.524 11.643 1.00 0.00 N ATOM 427 CA ALA A 30 0.798 -4.648 12.449 1.00 0.00 C ATOM 428 C ALA A 30 2.307 -4.724 12.459 1.00 0.00 C ATOM 429 O ALA A 30 2.905 -5.802 12.524 1.00 0.00 O ATOM 430 CB ALA A 30 0.143 -5.924 11.892 1.00 0.00 C ATOM 0 H ALA A 30 0.455 -3.645 10.638 1.00 0.00 H new ATOM 0 HA ALA A 30 0.510 -4.521 13.492 1.00 0.00 H new ATOM 0 HB1 ALA A 30 0.474 -6.786 12.472 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -0.941 -5.836 11.959 1.00 0.00 H new ATOM 0 HB3 ALA A 30 0.432 -6.056 10.849 1.00 0.00 H new ATOM 436 N ASN A 31 2.948 -3.572 12.407 1.00 0.00 N ATOM 437 CA ASN A 31 4.404 -3.493 12.487 1.00 0.00 C ATOM 438 C ASN A 31 4.866 -3.437 13.924 1.00 0.00 C ATOM 439 O ASN A 31 5.645 -4.270 14.393 1.00 0.00 O ATOM 440 CB ASN A 31 4.900 -2.244 11.700 1.00 0.00 C ATOM 441 CG ASN A 31 6.343 -1.793 11.948 1.00 0.00 C ATOM 442 OD1 ASN A 31 7.285 -2.236 11.308 1.00 0.00 O ATOM 443 ND2 ASN A 31 6.571 -0.896 12.869 1.00 0.00 N ATOM 0 H ASN A 31 2.484 -2.669 12.309 1.00 0.00 H new ATOM 0 HA ASN A 31 4.830 -4.391 12.040 1.00 0.00 H new ATOM 0 HB2 ASN A 31 4.787 -2.448 10.635 1.00 0.00 H new ATOM 0 HB3 ASN A 31 4.239 -1.410 11.937 1.00 0.00 H new ATOM 0 HD21 ASN A 31 7.523 -0.576 13.045 1.00 0.00 H new ATOM 0 HD22 ASN A 31 5.797 -0.515 13.413 1.00 0.00 H new ATOM 450 N GLY A 32 4.395 -2.436 14.644 1.00 0.00 N ATOM 451 CA GLY A 32 4.714 -2.284 16.061 1.00 0.00 C ATOM 452 C GLY A 32 3.579 -2.778 16.927 1.00 0.00 C ATOM 453 O GLY A 32 3.715 -3.726 17.704 1.00 0.00 O ATOM 0 H GLY A 32 3.785 -1.708 14.272 1.00 0.00 H new ATOM 0 HA2 GLY A 32 5.623 -2.839 16.295 1.00 0.00 H new ATOM 0 HA3 GLY A 32 4.915 -1.236 16.282 1.00 0.00 H new ATOM 457 N GLY A 33 2.437 -2.126 16.810 1.00 0.00 N ATOM 458 CA GLY A 33 1.283 -2.417 17.653 1.00 0.00 C ATOM 459 C GLY A 33 0.002 -2.361 16.848 1.00 0.00 C ATOM 460 O GLY A 33 -0.353 -3.271 16.096 1.00 0.00 O ATOM 0 H GLY A 33 2.279 -1.381 16.131 1.00 0.00 H new ATOM 0 HA2 GLY A 33 1.394 -3.405 18.101 1.00 0.00 H new ATOM 0 HA3 GLY A 33 1.235 -1.699 18.472 1.00 0.00 H new ATOM 464 N ASN A 34 -0.719 -1.264 17.022 1.00 0.00 N ATOM 465 CA ASN A 34 -1.943 -1.006 16.271 1.00 0.00 C ATOM 466 C ASN A 34 -1.944 0.393 15.702 1.00 0.00 C ATOM 467 O ASN A 34 -2.244 0.620 14.526 1.00 0.00 O ATOM 468 CB ASN A 34 -3.176 -1.226 17.196 1.00 0.00 C ATOM 469 CG ASN A 34 -4.538 -1.394 16.515 1.00 0.00 C ATOM 470 OD1 ASN A 34 -4.663 -1.413 15.300 1.00 0.00 O ATOM 471 ND2 ASN A 34 -5.600 -1.532 17.262 1.00 0.00 N ATOM 0 H ASN A 34 -0.475 -0.528 17.685 1.00 0.00 H new ATOM 0 HA ASN A 34 -1.996 -1.702 15.434 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -2.990 -2.112 17.803 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -3.242 -0.379 17.879 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -6.516 -1.653 16.829 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -5.514 -1.519 18.278 1.00 0.00 H new ATOM 478 N GLY A 35 -1.600 1.357 16.536 1.00 0.00 N ATOM 479 CA GLY A 35 -1.563 2.759 16.129 1.00 0.00 C ATOM 480 C GLY A 35 -1.696 3.673 17.323 1.00 0.00 C ATOM 481 O GLY A 35 -0.981 3.549 18.322 1.00 0.00 O ATOM 0 H GLY A 35 -1.339 1.197 17.509 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -0.627 2.966 15.611 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -2.369 2.958 15.423 1.00 0.00 H new ATOM 485 N PHE A 36 -2.630 4.600 17.243 1.00 0.00 N ATOM 486 CA PHE A 36 -2.902 5.539 18.326 1.00 0.00 C ATOM 487 C PHE A 36 -3.586 4.847 19.480 1.00 0.00 C ATOM 488 O PHE A 36 -4.081 3.718 19.362 1.00 0.00 O ATOM 489 CB PHE A 36 -3.845 6.679 17.810 1.00 0.00 C ATOM 490 CG PHE A 36 -4.770 6.344 16.616 1.00 0.00 C ATOM 491 CD1 PHE A 36 -5.501 5.150 16.648 1.00 0.00 C ATOM 492 CD2 PHE A 36 -4.948 7.235 15.556 1.00 0.00 C ATOM 493 CE1 PHE A 36 -6.405 4.854 15.635 1.00 0.00 C ATOM 494 CE2 PHE A 36 -5.865 6.942 14.548 1.00 0.00 C ATOM 495 CZ PHE A 36 -6.596 5.755 14.590 1.00 0.00 C ATOM 0 H PHE A 36 -3.226 4.728 16.425 1.00 0.00 H new ATOM 0 HA PHE A 36 -1.950 5.949 18.663 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -4.471 7.003 18.642 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -3.224 7.530 17.528 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -5.362 4.456 17.464 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -4.376 8.150 15.517 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -6.959 3.927 15.658 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -6.010 7.636 13.733 1.00 0.00 H new ATOM 0 HZ PHE A 36 -7.311 5.534 13.811 1.00 0.00 H new ATOM 505 N TRP A 37 -3.648 5.513 20.618 1.00 0.00 N ATOM 506 CA TRP A 37 -4.395 5.003 21.765 1.00 0.00 C ATOM 507 C TRP A 37 -5.866 4.888 21.438 1.00 0.00 C ATOM 508 O TRP A 37 -6.505 5.804 20.625 1.00 0.00 O ATOM 509 CB TRP A 37 -4.196 5.963 22.971 1.00 0.00 C ATOM 510 CG TRP A 37 -4.635 7.408 22.720 1.00 0.00 C ATOM 511 CD1 TRP A 37 -3.867 8.404 22.082 1.00 0.00 C ATOM 512 CD2 TRP A 37 -5.840 8.002 23.032 1.00 0.00 C ATOM 513 NE1 TRP A 37 -4.569 9.622 21.991 1.00 0.00 N ATOM 514 CE2 TRP A 37 -5.790 9.347 22.587 1.00 0.00 C ATOM 515 CE3 TRP A 37 -7.010 7.490 23.649 1.00 0.00 C ATOM 516 CZ2 TRP A 37 -6.894 10.202 22.798 1.00 0.00 C ATOM 517 CZ3 TRP A 37 -8.079 8.359 23.867 1.00 0.00 C ATOM 518 CH2 TRP A 37 -8.020 9.698 23.454 1.00 0.00 C ATOM 519 OXT TRP A 37 -6.459 3.933 21.935 1.00 0.00 O ATOM 0 H TRP A 37 -3.191 6.411 20.778 1.00 0.00 H new ATOM 0 HA TRP A 37 -4.023 4.010 22.017 1.00 0.00 H new ATOM 0 HB2 TRP A 37 -4.751 5.572 23.824 1.00 0.00 H new ATOM 0 HB3 TRP A 37 -3.142 5.961 23.249 1.00 0.00 H new ATOM 0 HD1 TRP A 37 -2.865 8.252 21.709 1.00 0.00 H new ATOM 0 HE1 TRP A 37 -4.253 10.501 21.582 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -7.072 6.453 23.943 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 -6.868 11.227 22.458 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -8.967 7.995 24.362 1.00 0.00 H new ATOM 0 HH2 TRP A 37 -8.859 10.350 23.646 1.00 0.00 H new TER 531 TRP A 37