USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=10 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+ 135:sc= 0.00525 (180deg=-0.0238) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 TYR OH : rot 180:sc= -0.0656 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN :FLIP amide:sc= -2.92! C(o=-4.4!,f=-2.9!) USER MOD Single : A 8 HIS : no HE2:sc= -3.96! C(o=-4!,f=-8.1!) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 147:sc= -0.691 (180deg=-2.61!) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 22:sc= 0.0145 USER MOD Single : A 17 ASN : amide:sc= -0.0835 X(o=-0.083,f=-0.25) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.541 K(o=-0.54,f=-2.5) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 5.728 5.998 -12.368 1.00 0.00 N ATOM 2 CA LYS A 1 6.169 6.356 -11.023 1.00 0.00 C ATOM 3 C LYS A 1 5.118 6.006 -9.996 1.00 0.00 C ATOM 4 O LYS A 1 3.918 6.222 -10.188 1.00 0.00 O ATOM 5 CB LYS A 1 6.509 7.871 -10.977 1.00 0.00 C ATOM 6 CG LYS A 1 5.260 8.787 -11.028 1.00 0.00 C ATOM 7 CD LYS A 1 5.427 10.058 -11.865 1.00 0.00 C ATOM 8 CE LYS A 1 5.848 11.215 -10.950 1.00 0.00 C ATOM 9 NZ LYS A 1 7.175 11.707 -11.360 1.00 0.00 N ATOM 0 H1 LYS A 1 5.938 6.779 -13.022 1.00 0.00 H new ATOM 0 H2 LYS A 1 6.228 5.141 -12.681 1.00 0.00 H new ATOM 0 H3 LYS A 1 4.704 5.819 -12.361 1.00 0.00 H new ATOM 0 HA LYS A 1 7.064 5.783 -10.780 1.00 0.00 H new ATOM 0 HB2 LYS A 1 7.068 8.082 -10.065 1.00 0.00 H new ATOM 0 HB3 LYS A 1 7.162 8.114 -11.815 1.00 0.00 H new ATOM 0 HG2 LYS A 1 4.423 8.214 -11.427 1.00 0.00 H new ATOM 0 HG3 LYS A 1 4.995 9.072 -10.010 1.00 0.00 H new ATOM 0 HD2 LYS A 1 6.177 9.901 -12.640 1.00 0.00 H new ATOM 0 HD3 LYS A 1 4.492 10.300 -12.370 1.00 0.00 H new ATOM 0 HE2 LYS A 1 5.116 12.021 -11.005 1.00 0.00 H new ATOM 0 HE3 LYS A 1 5.877 10.881 -9.913 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 7.461 12.491 -10.740 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 7.869 10.936 -11.286 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 7.133 12.041 -12.344 1.00 0.00 H new ATOM 25 N TYR A 2 5.561 5.451 -8.884 1.00 0.00 N ATOM 26 CA TYR A 2 4.667 4.977 -7.832 1.00 0.00 C ATOM 27 C TYR A 2 4.023 6.133 -7.106 1.00 0.00 C ATOM 28 O TYR A 2 4.536 7.259 -7.093 1.00 0.00 O ATOM 29 CB TYR A 2 5.448 4.129 -6.786 1.00 0.00 C ATOM 30 CG TYR A 2 4.688 2.978 -6.116 1.00 0.00 C ATOM 31 CD1 TYR A 2 4.504 1.763 -6.782 1.00 0.00 C ATOM 32 CD2 TYR A 2 4.183 3.140 -4.822 1.00 0.00 C ATOM 33 CE1 TYR A 2 3.825 0.721 -6.156 1.00 0.00 C ATOM 34 CE2 TYR A 2 3.504 2.097 -4.199 1.00 0.00 C ATOM 35 CZ TYR A 2 3.326 0.888 -4.867 1.00 0.00 C ATOM 36 OH TYR A 2 2.657 -0.137 -4.259 1.00 0.00 O ATOM 0 H TYR A 2 6.551 5.314 -8.680 1.00 0.00 H new ATOM 0 HA TYR A 2 3.901 4.369 -8.313 1.00 0.00 H new ATOM 0 HB2 TYR A 2 6.329 3.714 -7.276 1.00 0.00 H new ATOM 0 HB3 TYR A 2 5.805 4.800 -6.004 1.00 0.00 H new ATOM 0 HD1 TYR A 2 4.889 1.632 -7.783 1.00 0.00 H new ATOM 0 HD2 TYR A 2 4.320 4.078 -4.304 1.00 0.00 H new ATOM 0 HE1 TYR A 2 3.685 -0.218 -6.671 1.00 0.00 H new ATOM 0 HE2 TYR A 2 3.116 2.225 -3.199 1.00 0.00 H new ATOM 0 HH TYR A 2 2.375 0.142 -3.363 1.00 0.00 H new ATOM 46 N TYR A 3 2.892 5.879 -6.474 1.00 0.00 N ATOM 47 CA TYR A 3 2.119 6.939 -5.829 1.00 0.00 C ATOM 48 C TYR A 3 1.676 6.536 -4.442 1.00 0.00 C ATOM 49 O TYR A 3 0.485 6.401 -4.148 1.00 0.00 O ATOM 50 CB TYR A 3 0.846 7.284 -6.657 1.00 0.00 C ATOM 51 CG TYR A 3 1.046 8.114 -7.930 1.00 0.00 C ATOM 52 CD1 TYR A 3 2.325 8.252 -8.479 1.00 0.00 C ATOM 53 CD2 TYR A 3 -0.039 8.744 -8.547 1.00 0.00 C ATOM 54 CE1 TYR A 3 2.504 8.942 -9.674 1.00 0.00 C ATOM 55 CE2 TYR A 3 0.142 9.434 -9.745 1.00 0.00 C ATOM 56 CZ TYR A 3 1.412 9.532 -10.306 1.00 0.00 C ATOM 57 OH TYR A 3 1.589 10.205 -11.483 1.00 0.00 O ATOM 0 H TYR A 3 2.483 4.948 -6.390 1.00 0.00 H new ATOM 0 HA TYR A 3 2.775 7.807 -5.767 1.00 0.00 H new ATOM 0 HB2 TYR A 3 0.360 6.349 -6.935 1.00 0.00 H new ATOM 0 HB3 TYR A 3 0.155 7.822 -6.007 1.00 0.00 H new ATOM 0 HD1 TYR A 3 3.177 7.821 -7.974 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -1.019 8.696 -8.095 1.00 0.00 H new ATOM 0 HE1 TYR A 3 3.489 9.020 -10.111 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -0.703 9.892 -10.237 1.00 0.00 H new ATOM 0 HH TYR A 3 0.728 10.555 -11.792 1.00 0.00 H new ATOM 67 N GLY A 4 2.640 6.321 -3.565 1.00 0.00 N ATOM 68 CA GLY A 4 2.376 6.061 -2.155 1.00 0.00 C ATOM 69 C GLY A 4 1.755 4.712 -1.891 1.00 0.00 C ATOM 70 O GLY A 4 2.369 3.656 -2.064 1.00 0.00 O ATOM 0 H GLY A 4 3.631 6.321 -3.807 1.00 0.00 H new ATOM 0 HA2 GLY A 4 3.311 6.135 -1.600 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.714 6.837 -1.770 1.00 0.00 H new ATOM 74 N ASN A 5 0.507 4.728 -1.453 1.00 0.00 N ATOM 75 CA ASN A 5 -0.195 3.520 -1.014 1.00 0.00 C ATOM 76 C ASN A 5 -0.119 2.379 -2.008 1.00 0.00 C ATOM 77 O ASN A 5 -0.201 1.201 -1.651 1.00 0.00 O ATOM 78 CB ASN A 5 -1.685 3.875 -0.723 1.00 0.00 C ATOM 79 CG ASN A 5 -2.493 2.867 0.101 1.00 0.00 C ATOM 80 OD1 ASN A 5 -3.712 2.584 -0.271 1.00 0.00 O flip ATOM 81 ND2 ASN A 5 -2.038 2.324 1.097 1.00 0.00 N flip ATOM 0 H ASN A 5 -0.054 5.577 -1.389 1.00 0.00 H new ATOM 0 HA ASN A 5 0.305 3.169 -0.111 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -1.710 4.833 -0.204 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -2.192 4.016 -1.677 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -1.088 2.533 1.403 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -2.609 1.662 1.623 1.00 0.00 H new ATOM 88 N GLY A 6 0.045 2.720 -3.272 1.00 0.00 N ATOM 89 CA GLY A 6 0.023 1.732 -4.346 1.00 0.00 C ATOM 90 C GLY A 6 -0.913 2.156 -5.454 1.00 0.00 C ATOM 91 O GLY A 6 -1.956 1.546 -5.704 1.00 0.00 O ATOM 0 H GLY A 6 0.196 3.678 -3.586 1.00 0.00 H new ATOM 0 HA2 GLY A 6 1.029 1.601 -4.745 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -0.291 0.766 -3.950 1.00 0.00 H new ATOM 95 N VAL A 7 -0.547 3.226 -6.133 1.00 0.00 N ATOM 96 CA VAL A 7 -1.301 3.731 -7.279 1.00 0.00 C ATOM 97 C VAL A 7 -0.401 3.865 -8.487 1.00 0.00 C ATOM 98 O VAL A 7 0.303 4.858 -8.687 1.00 0.00 O ATOM 99 CB VAL A 7 -1.983 5.104 -6.892 1.00 0.00 C ATOM 100 CG1 VAL A 7 -2.004 6.229 -7.961 1.00 0.00 C ATOM 101 CG2 VAL A 7 -3.457 4.956 -6.430 1.00 0.00 C ATOM 0 H VAL A 7 0.283 3.776 -5.910 1.00 0.00 H new ATOM 0 HA VAL A 7 -2.087 3.024 -7.545 1.00 0.00 H new ATOM 0 HB VAL A 7 -1.311 5.406 -6.089 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -2.503 7.109 -7.554 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -0.982 6.487 -8.238 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -2.542 5.883 -8.843 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -3.860 5.937 -6.181 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -4.047 4.514 -7.233 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -3.500 4.312 -5.551 1.00 0.00 H new ATOM 111 N HIS A 8 -0.402 2.834 -9.316 1.00 0.00 N ATOM 112 CA HIS A 8 0.502 2.757 -10.459 1.00 0.00 C ATOM 113 C HIS A 8 -0.149 3.309 -11.705 1.00 0.00 C ATOM 114 O HIS A 8 -0.705 2.568 -12.526 1.00 0.00 O ATOM 115 CB HIS A 8 0.841 1.270 -10.657 1.00 0.00 C ATOM 116 CG HIS A 8 0.921 0.483 -9.383 1.00 0.00 C ATOM 117 ND1 HIS A 8 -0.161 0.072 -8.607 1.00 0.00 N ATOM 118 CD2 HIS A 8 2.126 0.066 -8.833 1.00 0.00 C ATOM 119 CE1 HIS A 8 0.493 -0.576 -7.624 1.00 0.00 C ATOM 120 NE2 HIS A 8 1.852 -0.628 -7.684 1.00 0.00 N ATOM 0 H HIS A 8 -1.023 2.031 -9.220 1.00 0.00 H new ATOM 0 HA HIS A 8 1.398 3.349 -10.275 1.00 0.00 H new ATOM 0 HB2 HIS A 8 0.087 0.820 -11.302 1.00 0.00 H new ATOM 0 HB3 HIS A 8 1.795 1.193 -11.179 1.00 0.00 H new ATOM 0 HD1 HIS A 8 -1.161 0.220 -8.744 1.00 0.00 H new ATOM 0 HD2 HIS A 8 3.108 0.256 -9.240 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -0.045 -1.041 -6.811 1.00 0.00 H new ATOM 129 N CYS A 9 -0.095 4.616 -11.876 1.00 0.00 N ATOM 130 CA CYS A 9 -0.581 5.255 -13.097 1.00 0.00 C ATOM 131 C CYS A 9 0.568 5.796 -13.914 1.00 0.00 C ATOM 132 O CYS A 9 1.542 6.342 -13.388 1.00 0.00 O ATOM 133 CB CYS A 9 -1.599 6.349 -12.717 1.00 0.00 C ATOM 134 SG CYS A 9 -2.378 5.982 -11.131 1.00 0.00 S ATOM 0 H CYS A 9 0.282 5.264 -11.184 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.085 4.522 -13.726 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.098 7.316 -12.665 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.362 6.427 -13.492 1.00 0.00 H new ATOM 139 N THR A 10 0.473 5.638 -15.221 1.00 0.00 N ATOM 140 CA THR A 10 1.520 6.092 -16.132 1.00 0.00 C ATOM 141 C THR A 10 1.000 7.070 -17.167 1.00 0.00 C ATOM 142 O THR A 10 1.591 7.220 -18.241 1.00 0.00 O ATOM 143 CB THR A 10 2.191 4.864 -16.838 1.00 0.00 C ATOM 144 OG1 THR A 10 1.212 3.893 -17.182 1.00 0.00 O ATOM 145 CG2 THR A 10 3.236 4.085 -16.009 1.00 0.00 C ATOM 0 H THR A 10 -0.322 5.196 -15.683 1.00 0.00 H new ATOM 0 HA THR A 10 2.263 6.620 -15.534 1.00 0.00 H new ATOM 0 HB THR A 10 2.694 5.325 -17.688 1.00 0.00 H new ATOM 0 HG1 THR A 10 1.646 3.133 -17.623 1.00 0.00 H new ATOM 0 HG21 THR A 10 3.629 3.260 -16.602 1.00 0.00 H new ATOM 0 HG22 THR A 10 4.051 4.753 -15.731 1.00 0.00 H new ATOM 0 HG23 THR A 10 2.766 3.692 -15.108 1.00 0.00 H new ATOM 153 N LYS A 11 -0.084 7.751 -16.851 1.00 0.00 N ATOM 154 CA LYS A 11 -0.689 8.808 -17.656 1.00 0.00 C ATOM 155 C LYS A 11 -1.774 8.274 -18.564 1.00 0.00 C ATOM 156 O LYS A 11 -2.930 8.703 -18.558 1.00 0.00 O ATOM 157 CB LYS A 11 0.430 9.527 -18.467 1.00 0.00 C ATOM 158 CG LYS A 11 0.172 11.047 -18.610 1.00 0.00 C ATOM 159 CD LYS A 11 1.099 11.788 -19.576 1.00 0.00 C ATOM 160 CE LYS A 11 0.255 12.603 -20.565 1.00 0.00 C ATOM 161 NZ LYS A 11 -0.874 13.222 -19.849 1.00 0.00 N ATOM 0 H LYS A 11 -0.595 7.578 -15.986 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.173 9.525 -16.993 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.390 9.369 -17.975 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.502 9.079 -19.458 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.857 11.193 -18.938 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.261 11.506 -17.626 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.768 12.447 -19.023 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.725 11.077 -20.115 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.868 13.372 -21.035 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.115 11.958 -21.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.099 14.140 -20.283 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.705 12.599 -19.907 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.616 13.364 -18.851 1.00 0.00 H new ATOM 175 N SER A 12 -1.385 7.308 -19.385 1.00 0.00 N ATOM 176 CA SER A 12 -2.258 6.749 -20.411 1.00 0.00 C ATOM 177 C SER A 12 -3.292 5.801 -19.849 1.00 0.00 C ATOM 178 O SER A 12 -4.212 5.371 -20.568 1.00 0.00 O ATOM 179 CB SER A 12 -1.415 6.059 -21.519 1.00 0.00 C ATOM 180 OG SER A 12 -0.659 4.948 -21.027 1.00 0.00 O ATOM 0 H SER A 12 -0.455 6.889 -19.359 1.00 0.00 H new ATOM 0 HA SER A 12 -2.810 7.581 -20.849 1.00 0.00 H new ATOM 0 HB2 SER A 12 -2.078 5.718 -22.315 1.00 0.00 H new ATOM 0 HB3 SER A 12 -0.736 6.788 -21.960 1.00 0.00 H new ATOM 0 HG SER A 12 -0.149 4.549 -21.762 1.00 0.00 H new ATOM 186 N GLY A 13 -3.198 5.455 -18.580 1.00 0.00 N ATOM 187 CA GLY A 13 -4.084 4.456 -17.985 1.00 0.00 C ATOM 188 C GLY A 13 -3.584 4.027 -16.627 1.00 0.00 C ATOM 189 O GLY A 13 -2.545 3.374 -16.489 1.00 0.00 O ATOM 0 H GLY A 13 -2.515 5.849 -17.933 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -5.090 4.866 -17.893 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -4.152 3.589 -18.642 1.00 0.00 H new ATOM 193 N CYS A 14 -4.330 4.381 -15.598 1.00 0.00 N ATOM 194 CA CYS A 14 -3.953 4.078 -14.219 1.00 0.00 C ATOM 195 C CYS A 14 -4.555 2.768 -13.773 1.00 0.00 C ATOM 196 O CYS A 14 -5.644 2.372 -14.206 1.00 0.00 O ATOM 197 CB CYS A 14 -4.374 5.264 -13.327 1.00 0.00 C ATOM 198 SG CYS A 14 -4.053 4.912 -11.585 1.00 0.00 S ATOM 0 H CYS A 14 -5.212 4.885 -15.687 1.00 0.00 H new ATOM 0 HA CYS A 14 -2.873 3.952 -14.138 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.830 6.160 -13.627 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -5.434 5.472 -13.470 1.00 0.00 H new ATOM 203 N SER A 15 -3.863 2.067 -12.893 1.00 0.00 N ATOM 204 CA SER A 15 -4.283 0.732 -12.473 1.00 0.00 C ATOM 205 C SER A 15 -3.960 0.498 -11.016 1.00 0.00 C ATOM 206 O SER A 15 -3.050 -0.254 -10.658 1.00 0.00 O ATOM 207 CB SER A 15 -3.652 -0.355 -13.378 1.00 0.00 C ATOM 208 OG SER A 15 -4.387 -0.567 -14.588 1.00 0.00 O ATOM 0 H SER A 15 -3.005 2.397 -12.451 1.00 0.00 H new ATOM 0 HA SER A 15 -5.365 0.664 -12.583 1.00 0.00 H new ATOM 0 HB2 SER A 15 -2.630 -0.067 -13.625 1.00 0.00 H new ATOM 0 HB3 SER A 15 -3.594 -1.292 -12.825 1.00 0.00 H new ATOM 0 HG SER A 15 -4.934 0.223 -14.781 1.00 0.00 H new ATOM 214 N VAL A 16 -4.706 1.158 -10.148 1.00 0.00 N ATOM 215 CA VAL A 16 -4.480 1.064 -8.709 1.00 0.00 C ATOM 216 C VAL A 16 -4.592 -0.366 -8.237 1.00 0.00 C ATOM 217 O VAL A 16 -5.595 -1.050 -8.462 1.00 0.00 O ATOM 218 CB VAL A 16 -5.506 1.989 -7.942 1.00 0.00 C ATOM 219 CG1 VAL A 16 -5.502 1.794 -6.406 1.00 0.00 C ATOM 220 CG2 VAL A 16 -5.353 3.520 -8.161 1.00 0.00 C ATOM 0 H VAL A 16 -5.479 1.769 -10.412 1.00 0.00 H new ATOM 0 HA VAL A 16 -3.468 1.406 -8.493 1.00 0.00 H new ATOM 0 HB VAL A 16 -6.437 1.649 -8.396 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -6.232 2.464 -5.952 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -5.760 0.762 -6.170 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -4.510 2.019 -6.013 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -6.112 4.048 -7.584 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -4.363 3.837 -7.834 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -5.477 3.750 -9.219 1.00 0.00 H new ATOM 230 N ASN A 17 -3.550 -0.846 -7.583 1.00 0.00 N ATOM 231 CA ASN A 17 -3.566 -2.169 -6.964 1.00 0.00 C ATOM 232 C ASN A 17 -4.222 -2.113 -5.604 1.00 0.00 C ATOM 233 O ASN A 17 -3.567 -2.041 -4.561 1.00 0.00 O ATOM 234 CB ASN A 17 -2.112 -2.714 -6.857 1.00 0.00 C ATOM 235 CG ASN A 17 -1.921 -4.223 -7.042 1.00 0.00 C ATOM 236 OD1 ASN A 17 -2.833 -5.021 -6.885 1.00 0.00 O ATOM 237 ND2 ASN A 17 -0.742 -4.671 -7.379 1.00 0.00 N ATOM 0 H ASN A 17 -2.673 -0.339 -7.464 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.150 -2.846 -7.587 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.502 -2.201 -7.601 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -1.718 -2.440 -5.878 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -0.594 -5.672 -7.507 1.00 0.00 H new ATOM 0 HD22 ASN A 17 0.031 -4.020 -7.514 1.00 0.00 H new ATOM 244 N TRP A 18 -5.541 -2.135 -5.603 1.00 0.00 N ATOM 245 CA TRP A 18 -6.332 -1.958 -4.387 1.00 0.00 C ATOM 246 C TRP A 18 -6.071 -3.025 -3.351 1.00 0.00 C ATOM 247 O TRP A 18 -6.450 -2.874 -2.174 1.00 0.00 O ATOM 248 CB TRP A 18 -7.842 -1.969 -4.775 1.00 0.00 C ATOM 249 CG TRP A 18 -8.388 -0.584 -5.149 1.00 0.00 C ATOM 250 CD1 TRP A 18 -8.880 -0.202 -6.413 1.00 0.00 C ATOM 251 CD2 TRP A 18 -8.406 0.556 -4.373 1.00 0.00 C ATOM 252 NE1 TRP A 18 -9.215 1.166 -6.446 1.00 0.00 N ATOM 253 CE2 TRP A 18 -8.910 1.614 -5.170 1.00 0.00 C ATOM 254 CE3 TRP A 18 -7.995 0.790 -3.035 1.00 0.00 C ATOM 255 CZ2 TRP A 18 -9.019 2.914 -4.628 1.00 0.00 C ATOM 256 CZ3 TRP A 18 -8.102 2.085 -2.527 1.00 0.00 C ATOM 257 CH2 TRP A 18 -8.563 3.140 -3.326 1.00 0.00 C ATOM 0 H TRP A 18 -6.101 -2.276 -6.444 1.00 0.00 H new ATOM 0 HA TRP A 18 -6.043 -1.008 -3.938 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -7.988 -2.648 -5.615 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -8.421 -2.366 -3.941 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -8.987 -0.874 -7.252 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -9.594 1.702 -7.227 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -7.609 -0.014 -2.426 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -9.447 3.718 -5.209 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -7.825 2.278 -1.501 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -8.566 4.144 -2.929 1.00 0.00 H new ATOM 268 N GLY A 19 -5.446 -4.120 -3.734 1.00 0.00 N ATOM 269 CA GLY A 19 -5.168 -5.213 -2.801 1.00 0.00 C ATOM 270 C GLY A 19 -3.848 -5.016 -2.098 1.00 0.00 C ATOM 271 O GLY A 19 -3.743 -5.112 -0.869 1.00 0.00 O ATOM 0 H GLY A 19 -5.117 -4.284 -4.685 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.968 -5.276 -2.064 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.156 -6.160 -3.341 1.00 0.00 H new ATOM 275 N GLU A 20 -2.812 -4.723 -2.861 1.00 0.00 N ATOM 276 CA GLU A 20 -1.502 -4.400 -2.292 1.00 0.00 C ATOM 277 C GLU A 20 -1.523 -3.151 -1.437 1.00 0.00 C ATOM 278 O GLU A 20 -0.588 -2.888 -0.668 1.00 0.00 O ATOM 279 CB GLU A 20 -0.493 -4.248 -3.466 1.00 0.00 C ATOM 280 CG GLU A 20 0.678 -5.282 -3.545 1.00 0.00 C ATOM 281 CD GLU A 20 0.472 -6.558 -4.364 1.00 0.00 C ATOM 282 OE1 GLU A 20 -0.412 -7.369 -4.123 1.00 0.00 O ATOM 283 OE2 GLU A 20 1.364 -6.704 -5.383 1.00 0.00 O ATOM 0 H GLU A 20 -2.845 -4.700 -3.880 1.00 0.00 H new ATOM 0 HA GLU A 20 -1.203 -5.209 -1.626 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -1.052 -4.300 -4.400 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -0.058 -3.250 -3.410 1.00 0.00 H new ATOM 0 HG2 GLU A 20 1.549 -4.766 -3.949 1.00 0.00 H new ATOM 0 HG3 GLU A 20 0.927 -5.579 -2.526 1.00 0.00 H new ATOM 291 N ALA A 21 -2.579 -2.367 -1.532 1.00 0.00 N ATOM 292 CA ALA A 21 -2.708 -1.144 -0.745 1.00 0.00 C ATOM 293 C ALA A 21 -3.206 -1.445 0.648 1.00 0.00 C ATOM 294 O ALA A 21 -2.709 -0.914 1.647 1.00 0.00 O ATOM 295 CB ALA A 21 -3.637 -0.190 -1.516 1.00 0.00 C ATOM 0 H ALA A 21 -3.369 -2.553 -2.150 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.738 -0.665 -0.610 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.755 0.736 -0.954 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.204 0.030 -2.492 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.611 -0.660 -1.650 1.00 0.00 H new ATOM 301 N PHE A 22 -4.195 -2.315 0.742 1.00 0.00 N ATOM 302 CA PHE A 22 -4.700 -2.769 2.036 1.00 0.00 C ATOM 303 C PHE A 22 -3.614 -3.463 2.824 1.00 0.00 C ATOM 304 O PHE A 22 -3.469 -3.282 4.036 1.00 0.00 O ATOM 305 CB PHE A 22 -5.885 -3.762 1.835 1.00 0.00 C ATOM 306 CG PHE A 22 -6.277 -4.614 3.053 1.00 0.00 C ATOM 307 CD1 PHE A 22 -7.047 -4.075 4.086 1.00 0.00 C ATOM 308 CD2 PHE A 22 -5.883 -5.956 3.113 1.00 0.00 C ATOM 309 CE1 PHE A 22 -7.419 -4.870 5.167 1.00 0.00 C ATOM 310 CE2 PHE A 22 -6.254 -6.748 4.194 1.00 0.00 C ATOM 311 CZ PHE A 22 -7.020 -6.204 5.223 1.00 0.00 C ATOM 0 H PHE A 22 -4.669 -2.726 -0.062 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.040 -1.892 2.586 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.759 -3.192 1.522 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.632 -4.434 1.015 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -7.354 -3.040 4.046 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.288 -6.378 2.316 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -8.018 -4.452 5.963 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -5.949 -7.783 4.236 1.00 0.00 H new ATOM 0 HZ PHE A 22 -7.305 -6.817 6.065 1.00 0.00 H new ATOM 321 N SER A 23 -2.841 -4.286 2.139 1.00 0.00 N ATOM 322 CA SER A 23 -1.756 -5.033 2.768 1.00 0.00 C ATOM 323 C SER A 23 -0.635 -4.112 3.187 1.00 0.00 C ATOM 324 O SER A 23 0.025 -4.309 4.211 1.00 0.00 O ATOM 325 CB SER A 23 -1.250 -6.160 1.834 1.00 0.00 C ATOM 326 OG SER A 23 -1.958 -7.392 2.014 1.00 0.00 O ATOM 0 H SER A 23 -2.942 -4.458 1.139 1.00 0.00 H new ATOM 0 HA SER A 23 -2.145 -5.503 3.671 1.00 0.00 H new ATOM 0 HB2 SER A 23 -1.349 -5.838 0.797 1.00 0.00 H new ATOM 0 HB3 SER A 23 -0.188 -6.327 2.016 1.00 0.00 H new ATOM 0 HG SER A 23 -1.601 -8.067 1.400 1.00 0.00 H new ATOM 332 N ALA A 24 -0.407 -3.077 2.398 1.00 0.00 N ATOM 333 CA ALA A 24 0.587 -2.060 2.730 1.00 0.00 C ATOM 334 C ALA A 24 0.271 -1.406 4.054 1.00 0.00 C ATOM 335 O ALA A 24 1.149 -1.147 4.881 1.00 0.00 O ATOM 336 CB ALA A 24 0.635 -1.054 1.566 1.00 0.00 C ATOM 0 H ALA A 24 -0.897 -2.914 1.518 1.00 0.00 H new ATOM 0 HA ALA A 24 1.573 -2.508 2.853 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.370 -0.280 1.784 1.00 0.00 H new ATOM 0 HB2 ALA A 24 0.915 -1.572 0.649 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.346 -0.597 1.439 1.00 0.00 H new ATOM 342 N GLY A 25 -1.000 -1.124 4.273 1.00 0.00 N ATOM 343 CA GLY A 25 -1.437 -0.394 5.460 1.00 0.00 C ATOM 344 C GLY A 25 -1.562 -1.315 6.650 1.00 0.00 C ATOM 345 O GLY A 25 -1.256 -0.954 7.791 1.00 0.00 O ATOM 0 H GLY A 25 -1.756 -1.389 3.642 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -0.725 0.400 5.684 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.397 0.084 5.264 1.00 0.00 H new ATOM 349 N VAL A 26 -2.020 -2.529 6.403 1.00 0.00 N ATOM 350 CA VAL A 26 -2.086 -3.552 7.443 1.00 0.00 C ATOM 351 C VAL A 26 -0.704 -3.902 7.942 1.00 0.00 C ATOM 352 O VAL A 26 -0.493 -4.214 9.117 1.00 0.00 O ATOM 353 CB VAL A 26 -2.830 -4.833 6.892 1.00 0.00 C ATOM 354 CG1 VAL A 26 -2.020 -6.143 7.038 1.00 0.00 C ATOM 355 CG2 VAL A 26 -4.222 -5.141 7.513 1.00 0.00 C ATOM 0 H VAL A 26 -2.354 -2.836 5.489 1.00 0.00 H new ATOM 0 HA VAL A 26 -2.652 -3.157 8.287 1.00 0.00 H new ATOM 0 HB VAL A 26 -2.953 -4.543 5.849 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.599 -6.975 6.637 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -1.083 -6.055 6.488 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -1.807 -6.324 8.092 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.633 -6.041 7.056 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -4.115 -5.295 8.587 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -4.895 -4.303 7.332 1.00 0.00 H new ATOM 365 N HIS A 27 0.264 -3.862 7.045 1.00 0.00 N ATOM 366 CA HIS A 27 1.664 -4.061 7.413 1.00 0.00 C ATOM 367 C HIS A 27 2.129 -2.980 8.360 1.00 0.00 C ATOM 368 O HIS A 27 2.614 -3.243 9.464 1.00 0.00 O ATOM 369 CB HIS A 27 2.472 -4.010 6.106 1.00 0.00 C ATOM 370 CG HIS A 27 2.570 -5.353 5.444 1.00 0.00 C ATOM 371 ND1 HIS A 27 1.540 -6.285 5.335 1.00 0.00 N ATOM 372 CD2 HIS A 27 3.738 -5.815 4.852 1.00 0.00 C ATOM 373 CE1 HIS A 27 2.182 -7.259 4.663 1.00 0.00 C ATOM 374 NE2 HIS A 27 3.489 -7.062 4.341 1.00 0.00 N ATOM 0 H HIS A 27 0.111 -3.693 6.051 1.00 0.00 H new ATOM 0 HA HIS A 27 1.798 -5.014 7.925 1.00 0.00 H new ATOM 0 HB2 HIS A 27 2.005 -3.303 5.420 1.00 0.00 H new ATOM 0 HB3 HIS A 27 3.474 -3.637 6.316 1.00 0.00 H new ATOM 0 HD2 HIS A 27 4.678 -5.285 4.803 1.00 0.00 H new ATOM 0 HE1 HIS A 27 1.674 -8.171 4.387 1.00 0.00 H new ATOM 0 HE2 HIS A 27 4.124 -7.686 3.844 1.00 0.00 H new ATOM 383 N ARG A 28 1.971 -1.739 7.941 1.00 0.00 N ATOM 384 CA ARG A 28 2.294 -0.590 8.782 1.00 0.00 C ATOM 385 C ARG A 28 1.552 -0.656 10.096 1.00 0.00 C ATOM 386 O ARG A 28 2.051 -0.252 11.150 1.00 0.00 O ATOM 387 CB ARG A 28 1.956 0.713 8.006 1.00 0.00 C ATOM 388 CG ARG A 28 2.211 2.027 8.790 1.00 0.00 C ATOM 389 CD ARG A 28 0.962 2.913 8.876 1.00 0.00 C ATOM 390 NE ARG A 28 0.600 3.347 7.503 1.00 0.00 N ATOM 391 CZ ARG A 28 -0.539 3.928 7.153 1.00 0.00 C ATOM 392 NH1 ARG A 28 -1.509 4.196 7.977 1.00 0.00 N ATOM 393 NH2 ARG A 28 -0.689 4.244 5.916 1.00 0.00 N ATOM 0 H ARG A 28 1.618 -1.494 7.016 1.00 0.00 H new ATOM 0 HA ARG A 28 3.358 -0.599 9.017 1.00 0.00 H new ATOM 0 HB2 ARG A 28 2.544 0.735 7.089 1.00 0.00 H new ATOM 0 HB3 ARG A 28 0.907 0.681 7.711 1.00 0.00 H new ATOM 0 HG2 ARG A 28 2.551 1.785 9.797 1.00 0.00 H new ATOM 0 HG3 ARG A 28 3.015 2.584 8.308 1.00 0.00 H new ATOM 0 HD2 ARG A 28 0.137 2.363 9.330 1.00 0.00 H new ATOM 0 HD3 ARG A 28 1.154 3.779 9.509 1.00 0.00 H new ATOM 0 HE ARG A 28 1.286 3.184 6.766 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -1.420 3.957 8.965 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -2.359 4.646 7.636 1.00 0.00 H new ATOM 0 HH21 ARG A 28 0.054 4.046 5.245 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -1.551 4.693 5.605 1.00 0.00 H new ATOM 407 N LEU A 29 0.340 -1.177 10.050 1.00 0.00 N ATOM 408 CA LEU A 29 -0.504 -1.279 11.237 1.00 0.00 C ATOM 409 C LEU A 29 -0.005 -2.361 12.165 1.00 0.00 C ATOM 410 O LEU A 29 0.029 -2.207 13.390 1.00 0.00 O ATOM 411 CB LEU A 29 -1.984 -1.532 10.834 1.00 0.00 C ATOM 412 CG LEU A 29 -2.813 -2.538 11.678 1.00 0.00 C ATOM 413 CD1 LEU A 29 -2.759 -2.153 13.163 1.00 0.00 C ATOM 414 CD2 LEU A 29 -4.278 -2.631 11.221 1.00 0.00 C ATOM 0 H LEU A 29 -0.089 -1.540 9.199 1.00 0.00 H new ATOM 0 HA LEU A 29 -0.453 -0.331 11.773 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -2.503 -0.574 10.854 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -1.993 -1.878 9.800 1.00 0.00 H new ATOM 0 HG LEU A 29 -2.363 -3.520 11.530 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -3.344 -2.865 13.745 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -1.724 -2.168 13.505 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -3.171 -1.152 13.295 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -4.809 -3.349 11.846 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -4.750 -1.653 11.310 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -4.315 -2.958 10.182 1.00 0.00 H new ATOM 426 N ALA A 30 0.406 -3.476 11.590 1.00 0.00 N ATOM 427 CA ALA A 30 0.807 -4.644 12.371 1.00 0.00 C ATOM 428 C ALA A 30 2.305 -4.837 12.351 1.00 0.00 C ATOM 429 O ALA A 30 2.816 -5.963 12.384 1.00 0.00 O ATOM 430 CB ALA A 30 0.045 -5.859 11.810 1.00 0.00 C ATOM 0 H ALA A 30 0.473 -3.603 10.580 1.00 0.00 H new ATOM 0 HA ALA A 30 0.551 -4.509 13.422 1.00 0.00 H new ATOM 0 HB1 ALA A 30 0.321 -6.752 12.371 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -1.028 -5.690 11.902 1.00 0.00 H new ATOM 0 HB3 ALA A 30 0.302 -5.997 10.760 1.00 0.00 H new ATOM 436 N ASN A 31 3.041 -3.742 12.307 1.00 0.00 N ATOM 437 CA ASN A 31 4.498 -3.789 12.397 1.00 0.00 C ATOM 438 C ASN A 31 4.964 -3.427 13.788 1.00 0.00 C ATOM 439 O ASN A 31 5.840 -4.071 14.372 1.00 0.00 O ATOM 440 CB ASN A 31 5.119 -2.828 11.342 1.00 0.00 C ATOM 441 CG ASN A 31 6.648 -2.814 11.233 1.00 0.00 C ATOM 442 OD1 ASN A 31 7.306 -3.840 11.152 1.00 0.00 O ATOM 443 ND2 ASN A 31 7.267 -1.664 11.228 1.00 0.00 N ATOM 0 H ASN A 31 2.656 -2.802 12.209 1.00 0.00 H new ATOM 0 HA ASN A 31 4.830 -4.806 12.190 1.00 0.00 H new ATOM 0 HB2 ASN A 31 4.711 -3.088 10.365 1.00 0.00 H new ATOM 0 HB3 ASN A 31 4.786 -1.815 11.568 1.00 0.00 H new ATOM 0 HD21 ASN A 31 8.284 -1.633 11.157 1.00 0.00 H new ATOM 0 HD22 ASN A 31 6.733 -0.797 11.295 1.00 0.00 H new ATOM 450 N GLY A 32 4.369 -2.389 14.345 1.00 0.00 N ATOM 451 CA GLY A 32 4.700 -1.939 15.694 1.00 0.00 C ATOM 452 C GLY A 32 6.074 -1.315 15.734 1.00 0.00 C ATOM 453 O GLY A 32 6.890 -1.587 16.619 1.00 0.00 O ATOM 0 H GLY A 32 3.648 -1.834 13.884 1.00 0.00 H new ATOM 0 HA2 GLY A 32 3.958 -1.216 16.032 1.00 0.00 H new ATOM 0 HA3 GLY A 32 4.660 -2.783 16.383 1.00 0.00 H new ATOM 457 N GLY A 33 6.354 -0.467 14.762 1.00 0.00 N ATOM 458 CA GLY A 33 7.604 0.283 14.724 1.00 0.00 C ATOM 459 C GLY A 33 7.583 1.541 15.557 1.00 0.00 C ATOM 460 O GLY A 33 8.574 2.289 15.602 1.00 0.00 O ATOM 0 H GLY A 33 5.728 -0.277 13.979 1.00 0.00 H new ATOM 0 HA2 GLY A 33 8.413 -0.359 15.072 1.00 0.00 H new ATOM 0 HA3 GLY A 33 7.828 0.546 13.690 1.00 0.00 H new ATOM 464 N ASN A 34 6.489 1.813 16.240 1.00 0.00 N ATOM 465 CA ASN A 34 6.399 2.968 17.130 1.00 0.00 C ATOM 466 C ASN A 34 6.734 2.586 18.551 1.00 0.00 C ATOM 467 O ASN A 34 7.345 3.349 19.307 1.00 0.00 O ATOM 468 CB ASN A 34 4.969 3.577 17.046 1.00 0.00 C ATOM 469 CG ASN A 34 4.742 4.919 17.751 1.00 0.00 C ATOM 470 OD1 ASN A 34 5.259 5.956 17.364 1.00 0.00 O ATOM 471 ND2 ASN A 34 3.968 4.953 18.803 1.00 0.00 N ATOM 0 H ASN A 34 5.640 1.249 16.199 1.00 0.00 H new ATOM 0 HA ASN A 34 7.126 3.715 16.811 1.00 0.00 H new ATOM 0 HB2 ASN A 34 4.714 3.700 15.993 1.00 0.00 H new ATOM 0 HB3 ASN A 34 4.268 2.853 17.461 1.00 0.00 H new ATOM 0 HD21 ASN A 34 3.804 5.836 19.287 1.00 0.00 H new ATOM 0 HD22 ASN A 34 3.528 4.097 19.140 1.00 0.00 H new ATOM 478 N GLY A 35 6.348 1.384 18.939 1.00 0.00 N ATOM 479 CA GLY A 35 6.503 0.931 20.317 1.00 0.00 C ATOM 480 C GLY A 35 7.737 0.080 20.493 1.00 0.00 C ATOM 481 O GLY A 35 8.876 0.552 20.402 1.00 0.00 O ATOM 0 H GLY A 35 5.922 0.697 18.317 1.00 0.00 H new ATOM 0 HA2 GLY A 35 6.560 1.795 20.979 1.00 0.00 H new ATOM 0 HA3 GLY A 35 5.623 0.360 20.613 1.00 0.00 H new ATOM 485 N PHE A 36 7.532 -1.192 20.765 1.00 0.00 N ATOM 486 CA PHE A 36 8.613 -2.127 21.088 1.00 0.00 C ATOM 487 C PHE A 36 8.955 -2.992 19.901 1.00 0.00 C ATOM 488 O PHE A 36 8.076 -3.391 19.121 1.00 0.00 O ATOM 489 CB PHE A 36 8.143 -3.032 22.270 1.00 0.00 C ATOM 490 CG PHE A 36 8.634 -2.656 23.674 1.00 0.00 C ATOM 491 CD1 PHE A 36 7.998 -1.615 24.364 1.00 0.00 C ATOM 492 CD2 PHE A 36 9.668 -3.360 24.295 1.00 0.00 C ATOM 493 CE1 PHE A 36 8.409 -1.267 25.646 1.00 0.00 C ATOM 494 CE2 PHE A 36 10.073 -3.016 25.582 1.00 0.00 C ATOM 495 CZ PHE A 36 9.447 -1.968 26.255 1.00 0.00 C ATOM 0 H PHE A 36 6.606 -1.619 20.771 1.00 0.00 H new ATOM 0 HA PHE A 36 9.504 -1.562 21.363 1.00 0.00 H new ATOM 0 HB2 PHE A 36 7.053 -3.035 22.282 1.00 0.00 H new ATOM 0 HB3 PHE A 36 8.462 -4.053 22.062 1.00 0.00 H new ATOM 0 HD1 PHE A 36 7.184 -1.080 23.897 1.00 0.00 H new ATOM 0 HD2 PHE A 36 10.154 -4.173 23.776 1.00 0.00 H new ATOM 0 HE1 PHE A 36 7.925 -0.455 26.168 1.00 0.00 H new ATOM 0 HE2 PHE A 36 10.873 -3.562 26.059 1.00 0.00 H new ATOM 0 HZ PHE A 36 9.768 -1.699 27.251 1.00 0.00 H new ATOM 505 N TRP A 37 10.225 -3.304 19.726 1.00 0.00 N ATOM 506 CA TRP A 37 10.667 -4.123 18.598 1.00 0.00 C ATOM 507 C TRP A 37 10.163 -5.540 18.731 1.00 0.00 C ATOM 508 O TRP A 37 9.586 -6.212 17.673 1.00 0.00 O ATOM 509 CB TRP A 37 12.220 -4.124 18.531 1.00 0.00 C ATOM 510 CG TRP A 37 12.803 -4.670 17.222 1.00 0.00 C ATOM 511 CD1 TRP A 37 12.304 -4.407 15.930 1.00 0.00 C ATOM 512 CD2 TRP A 37 13.837 -5.567 17.053 1.00 0.00 C ATOM 513 NE1 TRP A 37 13.011 -5.123 14.945 1.00 0.00 N ATOM 514 CE2 TRP A 37 13.956 -5.836 15.666 1.00 0.00 C ATOM 515 CE3 TRP A 37 14.710 -6.185 17.985 1.00 0.00 C ATOM 516 CZ2 TRP A 37 14.944 -6.732 15.203 1.00 0.00 C ATOM 517 CZ3 TRP A 37 15.695 -7.046 17.500 1.00 0.00 C ATOM 518 CH2 TRP A 37 15.784 -7.349 16.134 1.00 0.00 C ATOM 519 OXT TRP A 37 10.300 -6.060 19.837 1.00 0.00 O ATOM 0 H TRP A 37 10.975 -3.005 20.349 1.00 0.00 H new ATOM 0 HA TRP A 37 10.259 -3.697 17.681 1.00 0.00 H new ATOM 0 HB2 TRP A 37 12.577 -3.104 18.675 1.00 0.00 H new ATOM 0 HB3 TRP A 37 12.606 -4.717 19.360 1.00 0.00 H new ATOM 0 HD1 TRP A 37 11.481 -3.739 15.722 1.00 0.00 H new ATOM 0 HE1 TRP A 37 12.862 -5.118 13.936 1.00 0.00 H new ATOM 0 HE3 TRP A 37 14.615 -5.994 19.044 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 15.049 -6.937 14.148 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 16.401 -7.487 18.189 1.00 0.00 H new ATOM 0 HH2 TRP A 37 16.513 -8.070 15.796 1.00 0.00 H new TER 531 TRP A 37