USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 247 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 2 TYR OH : rot 122:sc= -6.35! USER MOD Set 1.2: A 8 HIS : no HD1:sc= -11.9! C(o=-19!,f=-14!) USER MOD Set 1.3: A 17 ASN : amide:sc= -0.743 K(o=-19,f=-14) USER MOD Single : A 1 LYS N :NH3+ -112:sc= -0.0399 (180deg=-0.503) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -0.295 K(o=-0.29,f=0.47) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot -79:sc= 0.609 USER MOD Single : A 15 SER OG : rot 41:sc= -0.201 USER MOD Single : A 23 SER OG : rot -76:sc= 1.27 USER MOD Single : A 27 HIS : no HD1:sc= -3.24! C(o=-3.2!,f=-4.7!) USER MOD Single : A 31 ASN : amide:sc= -0.374 K(o=-0.37,f=-1.7) USER MOD Single : A 34 ASN : amide:sc= -0.289 K(o=-0.29,f=-2) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -8.011 -4.516 6.679 1.00 0.00 N ATOM 2 CA LYS A 1 -7.189 -5.431 5.844 1.00 0.00 C ATOM 3 C LYS A 1 -6.260 -4.654 4.914 1.00 0.00 C ATOM 4 O LYS A 1 -6.716 -3.999 3.982 1.00 0.00 O ATOM 5 CB LYS A 1 -8.133 -6.319 5.024 1.00 0.00 C ATOM 6 CG LYS A 1 -8.951 -5.561 3.987 1.00 0.00 C ATOM 7 CD LYS A 1 -10.029 -6.441 3.370 1.00 0.00 C ATOM 8 CE LYS A 1 -11.247 -6.561 4.274 1.00 0.00 C ATOM 9 NZ LYS A 1 -12.015 -7.810 4.009 1.00 0.00 N ATOM 0 H1 LYS A 1 -7.718 -4.597 7.674 1.00 0.00 H new ATOM 0 H2 LYS A 1 -7.876 -3.536 6.357 1.00 0.00 H new ATOM 0 H3 LYS A 1 -9.015 -4.774 6.592 1.00 0.00 H new ATOM 0 HA LYS A 1 -6.563 -6.041 6.495 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -7.546 -7.086 4.519 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -8.813 -6.833 5.703 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -9.414 -4.691 4.453 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -8.291 -5.190 3.203 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -10.330 -6.026 2.408 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -9.621 -7.433 3.176 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -10.928 -6.545 5.316 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -11.896 -5.698 4.126 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -12.837 -7.854 4.645 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -12.341 -7.814 3.021 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -11.404 -8.635 4.175 1.00 0.00 H new ATOM 22 N TYR A 2 -4.955 -4.726 5.163 1.00 0.00 N ATOM 23 CA TYR A 2 -3.990 -4.025 4.333 1.00 0.00 C ATOM 24 C TYR A 2 -3.716 -4.813 3.063 1.00 0.00 C ATOM 25 O TYR A 2 -3.591 -6.036 3.099 1.00 0.00 O ATOM 26 CB TYR A 2 -2.685 -3.838 5.083 1.00 0.00 C ATOM 27 CG TYR A 2 -2.134 -2.457 4.940 1.00 0.00 C ATOM 28 CD1 TYR A 2 -2.670 -1.435 5.679 1.00 0.00 C ATOM 29 CD2 TYR A 2 -1.090 -2.175 4.078 1.00 0.00 C ATOM 30 CE1 TYR A 2 -2.183 -0.155 5.579 1.00 0.00 C ATOM 31 CE2 TYR A 2 -0.591 -0.900 3.969 1.00 0.00 C ATOM 32 CZ TYR A 2 -1.139 0.110 4.724 1.00 0.00 C ATOM 33 OH TYR A 2 -0.639 1.383 4.622 1.00 0.00 O ATOM 0 H TYR A 2 -4.547 -5.261 5.930 1.00 0.00 H new ATOM 0 HA TYR A 2 -4.408 -3.051 4.078 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -2.843 -4.055 6.139 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -1.953 -4.557 4.716 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -3.490 -1.640 6.352 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -0.661 -2.968 3.483 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -2.617 0.639 6.168 1.00 0.00 H new ATOM 0 HE2 TYR A 2 0.227 -0.692 3.295 1.00 0.00 H new ATOM 0 HH TYR A 2 0.316 1.378 4.843 1.00 0.00 H new ATOM 43 N TYR A 3 -3.601 -4.112 1.947 1.00 0.00 N ATOM 44 CA TYR A 3 -3.328 -4.764 0.669 1.00 0.00 C ATOM 45 C TYR A 3 -1.915 -4.443 0.203 1.00 0.00 C ATOM 46 O TYR A 3 -1.679 -4.181 -0.976 1.00 0.00 O ATOM 47 CB TYR A 3 -4.352 -4.329 -0.382 1.00 0.00 C ATOM 48 CG TYR A 3 -5.619 -5.155 -0.356 1.00 0.00 C ATOM 49 CD1 TYR A 3 -5.634 -6.443 -0.873 1.00 0.00 C ATOM 50 CD2 TYR A 3 -6.796 -4.652 0.188 1.00 0.00 C ATOM 51 CE1 TYR A 3 -6.784 -7.208 -0.850 1.00 0.00 C ATOM 52 CE2 TYR A 3 -7.950 -5.410 0.216 1.00 0.00 C ATOM 53 CZ TYR A 3 -7.940 -6.687 -0.305 1.00 0.00 C ATOM 54 OH TYR A 3 -9.086 -7.447 -0.276 1.00 0.00 O ATOM 0 H TYR A 3 -3.691 -3.097 1.896 1.00 0.00 H new ATOM 0 HA TYR A 3 -3.411 -5.842 0.804 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -4.606 -3.281 -0.221 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -3.900 -4.399 -1.371 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -4.731 -6.854 -1.300 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -6.808 -3.652 0.595 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -6.779 -8.209 -1.256 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -8.855 -5.005 0.644 1.00 0.00 H new ATOM 0 HH TYR A 3 -9.809 -6.933 0.141 1.00 0.00 H new ATOM 64 N GLY A 4 -0.977 -4.439 1.151 1.00 0.00 N ATOM 65 CA GLY A 4 0.412 -4.139 0.842 1.00 0.00 C ATOM 66 C GLY A 4 0.576 -2.920 -0.053 1.00 0.00 C ATOM 67 O GLY A 4 1.620 -2.743 -0.680 1.00 0.00 O ATOM 0 H GLY A 4 -1.158 -4.640 2.134 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.957 -3.975 1.772 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.864 -5.003 0.355 1.00 0.00 H new ATOM 71 N ASN A 5 -0.458 -2.083 -0.118 1.00 0.00 N ATOM 72 CA ASN A 5 -0.427 -0.881 -0.945 1.00 0.00 C ATOM 73 C ASN A 5 -1.212 0.246 -0.284 1.00 0.00 C ATOM 74 O ASN A 5 -2.106 0.832 -0.898 1.00 0.00 O ATOM 75 CB ASN A 5 -1.010 -1.185 -2.330 1.00 0.00 C ATOM 76 CG ASN A 5 0.063 -1.346 -3.387 1.00 0.00 C ATOM 77 OD1 ASN A 5 1.155 -1.839 -3.108 1.00 0.00 O ATOM 78 ND2 ASN A 5 -0.244 -0.930 -4.610 1.00 0.00 N ATOM 0 H ASN A 5 -1.330 -2.217 0.394 1.00 0.00 H new ATOM 0 HA ASN A 5 0.609 -0.562 -1.055 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -1.605 -2.097 -2.278 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -1.685 -0.380 -2.621 1.00 0.00 H new ATOM 0 HD21 ASN A 5 0.439 -1.013 -5.363 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -1.162 -0.527 -4.796 1.00 0.00 H new ATOM 85 N GLY A 6 -0.896 0.537 0.976 1.00 0.00 N ATOM 86 CA GLY A 6 -1.604 1.587 1.688 1.00 0.00 C ATOM 87 C GLY A 6 -3.094 1.552 1.431 1.00 0.00 C ATOM 88 O GLY A 6 -3.726 2.585 1.233 1.00 0.00 O ATOM 0 H GLY A 6 -0.167 0.068 1.513 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -1.420 1.485 2.757 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.209 2.557 1.387 1.00 0.00 H new ATOM 92 N VAL A 7 -3.652 0.351 1.422 1.00 0.00 N ATOM 93 CA VAL A 7 -5.076 0.175 1.185 1.00 0.00 C ATOM 94 C VAL A 7 -5.665 -0.763 2.215 1.00 0.00 C ATOM 95 O VAL A 7 -5.349 -1.953 2.246 1.00 0.00 O ATOM 96 CB VAL A 7 -5.384 -0.383 -0.216 1.00 0.00 C ATOM 97 CG1 VAL A 7 -6.824 -0.839 -0.275 1.00 0.00 C ATOM 98 CG2 VAL A 7 -5.139 0.664 -1.283 1.00 0.00 C ATOM 0 H VAL A 7 -3.139 -0.517 1.576 1.00 0.00 H new ATOM 0 HA VAL A 7 -5.524 1.166 1.261 1.00 0.00 H new ATOM 0 HB VAL A 7 -4.721 -1.227 -0.403 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -7.040 -1.234 -1.268 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -6.990 -1.618 0.469 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -7.482 0.005 -0.069 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -5.364 0.244 -2.263 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -5.781 1.526 -1.101 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -4.095 0.977 -1.253 1.00 0.00 H new ATOM 108 N HIS A 8 -6.517 -0.218 3.059 1.00 0.00 N ATOM 109 CA HIS A 8 -7.149 -0.999 4.095 1.00 0.00 C ATOM 110 C HIS A 8 -8.647 -0.815 4.054 1.00 0.00 C ATOM 111 O HIS A 8 -9.148 0.254 3.702 1.00 0.00 O ATOM 112 CB HIS A 8 -6.614 -0.617 5.479 1.00 0.00 C ATOM 113 CG HIS A 8 -5.680 0.551 5.471 1.00 0.00 C ATOM 114 ND1 HIS A 8 -5.765 1.581 6.381 1.00 0.00 N ATOM 115 CD2 HIS A 8 -4.636 0.850 4.662 1.00 0.00 C ATOM 116 CE1 HIS A 8 -4.819 2.464 6.132 1.00 0.00 C ATOM 117 NE2 HIS A 8 -4.119 2.044 5.094 1.00 0.00 N ATOM 0 H HIS A 8 -6.786 0.766 3.045 1.00 0.00 H new ATOM 0 HA HIS A 8 -6.913 -2.048 3.913 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -7.456 -0.391 6.133 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -6.100 -1.477 5.908 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -4.278 0.259 3.832 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -4.646 3.376 6.683 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -3.323 2.529 4.681 1.00 0.00 H new ATOM 126 N CYS A 9 -9.359 -1.861 4.415 1.00 0.00 N ATOM 127 CA CYS A 9 -10.796 -1.809 4.431 1.00 0.00 C ATOM 128 C CYS A 9 -11.292 -1.826 5.863 1.00 0.00 C ATOM 129 O CYS A 9 -11.383 -2.879 6.496 1.00 0.00 O ATOM 130 CB CYS A 9 -11.391 -2.964 3.637 1.00 0.00 C ATOM 131 SG CYS A 9 -10.561 -3.297 2.052 1.00 0.00 S ATOM 0 H CYS A 9 -8.961 -2.756 4.701 1.00 0.00 H new ATOM 0 HA CYS A 9 -11.119 -0.882 3.957 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -11.354 -3.866 4.248 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -12.443 -2.752 3.444 1.00 0.00 H new ATOM 136 N THR A 10 -11.589 -0.643 6.374 1.00 0.00 N ATOM 137 CA THR A 10 -12.056 -0.500 7.744 1.00 0.00 C ATOM 138 C THR A 10 -13.567 -0.373 7.795 1.00 0.00 C ATOM 139 O THR A 10 -14.204 -0.006 6.808 1.00 0.00 O ATOM 140 CB THR A 10 -11.410 0.723 8.404 1.00 0.00 C ATOM 141 OG1 THR A 10 -11.812 1.920 7.758 1.00 0.00 O ATOM 142 CG2 THR A 10 -9.896 0.683 8.400 1.00 0.00 C ATOM 0 H THR A 10 -11.515 0.235 5.860 1.00 0.00 H new ATOM 0 HA THR A 10 -11.766 -1.397 8.291 1.00 0.00 H new ATOM 0 HB THR A 10 -11.753 0.700 9.438 1.00 0.00 H new ATOM 0 HG1 THR A 10 -11.389 2.687 8.197 1.00 0.00 H new ATOM 0 HG21 THR A 10 -9.507 1.580 8.883 1.00 0.00 H new ATOM 0 HG22 THR A 10 -9.554 -0.199 8.942 1.00 0.00 H new ATOM 0 HG23 THR A 10 -9.536 0.639 7.372 1.00 0.00 H new ATOM 150 N LYS A 11 -14.125 -0.684 8.960 1.00 0.00 N ATOM 151 CA LYS A 11 -15.567 -0.621 9.188 1.00 0.00 C ATOM 152 C LYS A 11 -16.372 -1.039 7.954 1.00 0.00 C ATOM 153 O LYS A 11 -17.457 -0.516 7.699 1.00 0.00 O ATOM 154 CB LYS A 11 -15.942 0.792 9.613 1.00 0.00 C ATOM 155 CG LYS A 11 -15.872 1.803 8.483 1.00 0.00 C ATOM 156 CD LYS A 11 -16.671 3.057 8.805 1.00 0.00 C ATOM 157 CE LYS A 11 -17.834 3.246 7.845 1.00 0.00 C ATOM 158 NZ LYS A 11 -19.140 2.956 8.497 1.00 0.00 N ATOM 0 H LYS A 11 -13.591 -0.987 9.775 1.00 0.00 H new ATOM 0 HA LYS A 11 -15.816 -1.329 9.978 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -16.953 0.784 10.021 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -15.277 1.110 10.416 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -14.832 2.071 8.297 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -16.254 1.353 7.567 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -17.048 2.996 9.826 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -16.016 3.927 8.759 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -17.834 4.270 7.471 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -17.704 2.591 6.983 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -19.909 3.096 7.811 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -19.150 1.972 8.832 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -19.275 3.598 9.304 1.00 0.00 H new ATOM 172 N SER A 12 -15.833 -2.000 7.213 1.00 0.00 N ATOM 173 CA SER A 12 -16.481 -2.524 6.007 1.00 0.00 C ATOM 174 C SER A 12 -16.384 -1.535 4.847 1.00 0.00 C ATOM 175 O SER A 12 -17.366 -1.272 4.152 1.00 0.00 O ATOM 176 CB SER A 12 -17.948 -2.872 6.285 1.00 0.00 C ATOM 177 OG SER A 12 -18.795 -1.758 6.059 1.00 0.00 O ATOM 0 H SER A 12 -14.938 -2.440 7.426 1.00 0.00 H new ATOM 0 HA SER A 12 -15.953 -3.434 5.721 1.00 0.00 H new ATOM 0 HB2 SER A 12 -18.255 -3.700 5.646 1.00 0.00 H new ATOM 0 HB3 SER A 12 -18.055 -3.209 7.316 1.00 0.00 H new ATOM 0 HG SER A 12 -18.751 -1.152 6.828 1.00 0.00 H new ATOM 183 N GLY A 13 -15.186 -1.006 4.639 1.00 0.00 N ATOM 184 CA GLY A 13 -14.958 -0.062 3.560 1.00 0.00 C ATOM 185 C GLY A 13 -13.484 0.065 3.237 1.00 0.00 C ATOM 186 O GLY A 13 -12.676 0.314 4.129 1.00 0.00 O ATOM 0 H GLY A 13 -14.362 -1.215 5.202 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -15.500 -0.386 2.671 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -15.356 0.914 3.838 1.00 0.00 H new ATOM 190 N CYS A 14 -13.128 -0.108 1.965 1.00 0.00 N ATOM 191 CA CYS A 14 -11.735 -0.012 1.549 1.00 0.00 C ATOM 192 C CYS A 14 -11.366 1.413 1.194 1.00 0.00 C ATOM 193 O CYS A 14 -12.018 2.061 0.374 1.00 0.00 O ATOM 194 CB CYS A 14 -11.449 -0.940 0.376 1.00 0.00 C ATOM 195 SG CYS A 14 -11.911 -2.677 0.669 1.00 0.00 S ATOM 0 H CYS A 14 -13.783 -0.314 1.211 1.00 0.00 H new ATOM 0 HA CYS A 14 -11.120 -0.324 2.393 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -11.985 -0.576 -0.500 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -10.386 -0.893 0.141 1.00 0.00 H new ATOM 200 N SER A 15 -10.302 1.884 1.824 1.00 0.00 N ATOM 201 CA SER A 15 -9.814 3.239 1.598 1.00 0.00 C ATOM 202 C SER A 15 -8.297 3.290 1.716 1.00 0.00 C ATOM 203 O SER A 15 -7.662 2.296 2.068 1.00 0.00 O ATOM 204 CB SER A 15 -10.448 4.212 2.591 1.00 0.00 C ATOM 205 OG SER A 15 -10.114 5.553 2.277 1.00 0.00 O ATOM 0 H SER A 15 -9.757 1.347 2.499 1.00 0.00 H new ATOM 0 HA SER A 15 -10.096 3.536 0.588 1.00 0.00 H new ATOM 0 HB2 SER A 15 -11.531 4.092 2.581 1.00 0.00 H new ATOM 0 HB3 SER A 15 -10.111 3.977 3.601 1.00 0.00 H new ATOM 0 HG SER A 15 -10.153 5.681 1.306 1.00 0.00 H new ATOM 211 N VAL A 16 -7.720 4.446 1.404 1.00 0.00 N ATOM 212 CA VAL A 16 -6.272 4.613 1.470 1.00 0.00 C ATOM 213 C VAL A 16 -5.867 5.722 2.431 1.00 0.00 C ATOM 214 O VAL A 16 -6.242 6.881 2.253 1.00 0.00 O ATOM 215 CB VAL A 16 -5.670 4.944 0.093 1.00 0.00 C ATOM 216 CG1 VAL A 16 -4.158 4.960 0.159 1.00 0.00 C ATOM 217 CG2 VAL A 16 -6.105 3.948 -0.940 1.00 0.00 C ATOM 0 H VAL A 16 -8.230 5.277 1.104 1.00 0.00 H new ATOM 0 HA VAL A 16 -5.886 3.658 1.826 1.00 0.00 H new ATOM 0 HB VAL A 16 -6.031 5.932 -0.191 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -3.753 5.196 -0.825 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -3.833 5.714 0.875 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -3.797 3.981 0.474 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -5.665 4.207 -1.903 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -5.775 2.951 -0.646 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -7.192 3.961 -1.023 1.00 0.00 H new ATOM 227 N ASN A 17 -5.061 5.364 3.424 1.00 0.00 N ATOM 228 CA ASN A 17 -4.563 6.343 4.380 1.00 0.00 C ATOM 229 C ASN A 17 -3.545 7.250 3.690 1.00 0.00 C ATOM 230 O ASN A 17 -3.208 8.326 4.184 1.00 0.00 O ATOM 231 CB ASN A 17 -3.918 5.645 5.582 1.00 0.00 C ATOM 232 CG ASN A 17 -4.720 5.828 6.856 1.00 0.00 C ATOM 233 OD1 ASN A 17 -5.790 5.242 7.023 1.00 0.00 O ATOM 234 ND2 ASN A 17 -4.204 6.648 7.764 1.00 0.00 N ATOM 0 H ASN A 17 -4.741 4.409 3.587 1.00 0.00 H new ATOM 0 HA ASN A 17 -5.398 6.942 4.743 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.817 4.581 5.369 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.912 6.038 5.730 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -4.697 6.813 8.641 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.314 7.113 7.584 1.00 0.00 H new ATOM 241 N TRP A 18 -3.067 6.789 2.535 1.00 0.00 N ATOM 242 CA TRP A 18 -2.095 7.513 1.732 1.00 0.00 C ATOM 243 C TRP A 18 -0.783 7.660 2.472 1.00 0.00 C ATOM 244 O TRP A 18 0.219 7.076 2.068 1.00 0.00 O ATOM 245 CB TRP A 18 -2.668 8.857 1.297 1.00 0.00 C ATOM 246 CG TRP A 18 -3.681 8.675 0.217 1.00 0.00 C ATOM 247 CD1 TRP A 18 -5.018 8.903 0.291 1.00 0.00 C ATOM 248 CD2 TRP A 18 -3.434 8.154 -1.086 1.00 0.00 C ATOM 249 NE1 TRP A 18 -5.616 8.585 -0.902 1.00 0.00 N ATOM 250 CE2 TRP A 18 -4.659 8.120 -1.764 1.00 0.00 C ATOM 251 CE3 TRP A 18 -2.287 7.723 -1.745 1.00 0.00 C ATOM 252 CZ2 TRP A 18 -4.772 7.668 -3.073 1.00 0.00 C ATOM 253 CZ3 TRP A 18 -2.396 7.270 -3.042 1.00 0.00 C ATOM 254 CH2 TRP A 18 -3.633 7.248 -3.695 1.00 0.00 C ATOM 0 H TRP A 18 -3.348 5.896 2.131 1.00 0.00 H new ATOM 0 HA TRP A 18 -1.883 6.939 0.830 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -3.126 9.356 2.151 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -1.864 9.503 0.943 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -5.535 9.279 1.162 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -6.610 8.679 -1.112 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -1.328 7.743 -1.249 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -5.726 7.650 -3.579 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -1.514 6.927 -3.562 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -3.687 6.891 -4.713 1.00 0.00 H new ATOM 265 N GLY A 19 -0.782 8.394 3.574 1.00 0.00 N ATOM 266 CA GLY A 19 0.440 8.522 4.333 1.00 0.00 C ATOM 267 C GLY A 19 0.996 7.152 4.671 1.00 0.00 C ATOM 268 O GLY A 19 2.209 6.963 4.763 1.00 0.00 O ATOM 0 H GLY A 19 -1.588 8.893 3.949 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.174 9.089 3.760 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.250 9.081 5.249 1.00 0.00 H new ATOM 272 N GLU A 20 0.087 6.186 4.817 1.00 0.00 N ATOM 273 CA GLU A 20 0.460 4.808 5.109 1.00 0.00 C ATOM 274 C GLU A 20 1.047 4.172 3.852 1.00 0.00 C ATOM 275 O GLU A 20 2.049 3.455 3.909 1.00 0.00 O ATOM 276 CB GLU A 20 -0.764 4.021 5.597 1.00 0.00 C ATOM 277 CG GLU A 20 -1.125 4.305 7.048 1.00 0.00 C ATOM 278 CD GLU A 20 -0.931 3.102 7.950 1.00 0.00 C ATOM 279 OE1 GLU A 20 -1.527 2.041 7.662 1.00 0.00 O ATOM 280 OE2 GLU A 20 -0.186 3.220 8.946 1.00 0.00 O ATOM 0 H GLU A 20 -0.918 6.338 4.736 1.00 0.00 H new ATOM 0 HA GLU A 20 1.209 4.790 5.900 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -1.618 4.262 4.964 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -0.571 2.955 5.480 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -0.514 5.130 7.414 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -2.164 4.630 7.102 1.00 0.00 H new ATOM 287 N ALA A 21 0.430 4.473 2.711 1.00 0.00 N ATOM 288 CA ALA A 21 0.893 3.968 1.426 1.00 0.00 C ATOM 289 C ALA A 21 2.192 4.645 1.037 1.00 0.00 C ATOM 290 O ALA A 21 3.129 4.011 0.554 1.00 0.00 O ATOM 291 CB ALA A 21 -0.147 4.246 0.363 1.00 0.00 C ATOM 0 H ALA A 21 -0.397 5.068 2.654 1.00 0.00 H new ATOM 0 HA ALA A 21 1.056 2.894 1.511 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.203 3.867 -0.597 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.081 3.751 0.630 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.314 5.321 0.289 1.00 0.00 H new ATOM 297 N PHE A 22 2.237 5.948 1.277 1.00 0.00 N ATOM 298 CA PHE A 22 3.409 6.749 0.975 1.00 0.00 C ATOM 299 C PHE A 22 4.610 6.183 1.699 1.00 0.00 C ATOM 300 O PHE A 22 5.726 6.193 1.187 1.00 0.00 O ATOM 301 CB PHE A 22 3.175 8.182 1.427 1.00 0.00 C ATOM 302 CG PHE A 22 4.388 9.054 1.303 1.00 0.00 C ATOM 303 CD1 PHE A 22 4.809 9.501 0.067 1.00 0.00 C ATOM 304 CD2 PHE A 22 5.108 9.419 2.423 1.00 0.00 C ATOM 305 CE1 PHE A 22 5.924 10.300 -0.051 1.00 0.00 C ATOM 306 CE2 PHE A 22 6.225 10.216 2.312 1.00 0.00 C ATOM 307 CZ PHE A 22 6.633 10.658 1.073 1.00 0.00 C ATOM 0 H PHE A 22 1.465 6.475 1.685 1.00 0.00 H new ATOM 0 HA PHE A 22 3.592 6.731 -0.099 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.366 8.613 0.837 1.00 0.00 H new ATOM 0 HB3 PHE A 22 2.845 8.178 2.466 1.00 0.00 H new ATOM 0 HD1 PHE A 22 4.257 9.221 -0.818 1.00 0.00 H new ATOM 0 HD2 PHE A 22 4.792 9.076 3.397 1.00 0.00 H new ATOM 0 HE1 PHE A 22 6.242 10.645 -1.024 1.00 0.00 H new ATOM 0 HE2 PHE A 22 6.781 10.494 3.195 1.00 0.00 H new ATOM 0 HZ PHE A 22 7.508 11.285 0.984 1.00 0.00 H new ATOM 317 N SER A 23 4.361 5.691 2.900 1.00 0.00 N ATOM 318 CA SER A 23 5.415 5.087 3.702 1.00 0.00 C ATOM 319 C SER A 23 5.803 3.757 3.071 1.00 0.00 C ATOM 320 O SER A 23 6.948 3.319 3.161 1.00 0.00 O ATOM 321 CB SER A 23 4.952 4.887 5.145 1.00 0.00 C ATOM 322 OG SER A 23 4.141 3.731 5.267 1.00 0.00 O ATOM 0 H SER A 23 3.442 5.697 3.342 1.00 0.00 H new ATOM 0 HA SER A 23 6.281 5.748 3.726 1.00 0.00 H new ATOM 0 HB2 SER A 23 5.819 4.797 5.799 1.00 0.00 H new ATOM 0 HB3 SER A 23 4.394 5.763 5.475 1.00 0.00 H new ATOM 0 HG SER A 23 3.246 3.920 4.914 1.00 0.00 H new ATOM 328 N ALA A 24 4.830 3.131 2.411 1.00 0.00 N ATOM 329 CA ALA A 24 5.054 1.864 1.735 1.00 0.00 C ATOM 330 C ALA A 24 5.876 2.095 0.477 1.00 0.00 C ATOM 331 O ALA A 24 6.860 1.399 0.224 1.00 0.00 O ATOM 332 CB ALA A 24 3.727 1.212 1.378 1.00 0.00 C ATOM 0 H ALA A 24 3.877 3.486 2.333 1.00 0.00 H new ATOM 0 HA ALA A 24 5.598 1.197 2.404 1.00 0.00 H new ATOM 0 HB1 ALA A 24 3.912 0.264 0.872 1.00 0.00 H new ATOM 0 HB2 ALA A 24 3.154 1.032 2.287 1.00 0.00 H new ATOM 0 HB3 ALA A 24 3.163 1.872 0.718 1.00 0.00 H new ATOM 338 N GLY A 25 5.465 3.088 -0.304 1.00 0.00 N ATOM 339 CA GLY A 25 6.174 3.414 -1.527 1.00 0.00 C ATOM 340 C GLY A 25 7.601 3.857 -1.263 1.00 0.00 C ATOM 341 O GLY A 25 8.525 3.393 -1.924 1.00 0.00 O ATOM 0 H GLY A 25 4.652 3.674 -0.111 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.181 2.544 -2.183 1.00 0.00 H new ATOM 0 HA3 GLY A 25 5.641 4.206 -2.053 1.00 0.00 H new ATOM 345 N VAL A 26 7.786 4.762 -0.299 1.00 0.00 N ATOM 346 CA VAL A 26 9.127 5.253 0.031 1.00 0.00 C ATOM 347 C VAL A 26 10.053 4.116 0.436 1.00 0.00 C ATOM 348 O VAL A 26 11.228 4.115 0.086 1.00 0.00 O ATOM 349 CB VAL A 26 9.084 6.272 1.184 1.00 0.00 C ATOM 350 CG1 VAL A 26 10.484 6.720 1.570 1.00 0.00 C ATOM 351 CG2 VAL A 26 8.244 7.457 0.795 1.00 0.00 C ATOM 0 H VAL A 26 7.035 5.166 0.261 1.00 0.00 H new ATOM 0 HA VAL A 26 9.508 5.733 -0.870 1.00 0.00 H new ATOM 0 HB VAL A 26 8.635 5.788 2.051 1.00 0.00 H new ATOM 0 HG11 VAL A 26 10.424 7.439 2.387 1.00 0.00 H new ATOM 0 HG12 VAL A 26 11.067 5.856 1.890 1.00 0.00 H new ATOM 0 HG13 VAL A 26 10.967 7.186 0.711 1.00 0.00 H new ATOM 0 HG21 VAL A 26 8.220 8.172 1.618 1.00 0.00 H new ATOM 0 HG22 VAL A 26 8.673 7.933 -0.087 1.00 0.00 H new ATOM 0 HG23 VAL A 26 7.230 7.126 0.572 1.00 0.00 H new ATOM 361 N HIS A 27 9.530 3.140 1.163 1.00 0.00 N ATOM 362 CA HIS A 27 10.349 2.013 1.584 1.00 0.00 C ATOM 363 C HIS A 27 10.855 1.267 0.357 1.00 0.00 C ATOM 364 O HIS A 27 12.017 0.874 0.285 1.00 0.00 O ATOM 365 CB HIS A 27 9.549 1.075 2.489 1.00 0.00 C ATOM 366 CG HIS A 27 9.156 1.703 3.782 1.00 0.00 C ATOM 367 ND1 HIS A 27 9.286 3.049 4.022 1.00 0.00 N ATOM 368 CD2 HIS A 27 8.627 1.167 4.906 1.00 0.00 C ATOM 369 CE1 HIS A 27 8.855 3.319 5.235 1.00 0.00 C ATOM 370 NE2 HIS A 27 8.448 2.196 5.796 1.00 0.00 N ATOM 0 H HIS A 27 8.558 3.104 1.470 1.00 0.00 H new ATOM 0 HA HIS A 27 11.201 2.385 2.153 1.00 0.00 H new ATOM 0 HB2 HIS A 27 8.652 0.750 1.962 1.00 0.00 H new ATOM 0 HB3 HIS A 27 10.141 0.182 2.691 1.00 0.00 H new ATOM 0 HD2 HIS A 27 8.390 0.126 5.071 1.00 0.00 H new ATOM 0 HE1 HIS A 27 8.837 4.296 5.695 1.00 0.00 H new ATOM 0 HE2 HIS A 27 8.064 2.107 6.737 1.00 0.00 H new ATOM 379 N ARG A 28 9.965 1.097 -0.611 1.00 0.00 N ATOM 380 CA ARG A 28 10.291 0.421 -1.859 1.00 0.00 C ATOM 381 C ARG A 28 11.163 1.307 -2.759 1.00 0.00 C ATOM 382 O ARG A 28 12.110 0.833 -3.386 1.00 0.00 O ATOM 383 CB ARG A 28 8.994 0.044 -2.583 1.00 0.00 C ATOM 384 CG ARG A 28 9.193 -0.431 -4.012 1.00 0.00 C ATOM 385 CD ARG A 28 9.965 -1.738 -4.060 1.00 0.00 C ATOM 386 NE ARG A 28 11.378 -1.520 -4.355 1.00 0.00 N ATOM 387 CZ ARG A 28 12.268 -2.502 -4.492 1.00 0.00 C ATOM 388 NH1 ARG A 28 11.899 -3.767 -4.342 1.00 0.00 N ATOM 389 NH2 ARG A 28 13.531 -2.215 -4.776 1.00 0.00 N ATOM 0 H ARG A 28 9.000 1.423 -0.554 1.00 0.00 H new ATOM 0 HA ARG A 28 10.860 -0.480 -1.630 1.00 0.00 H new ATOM 0 HB2 ARG A 28 8.491 -0.741 -2.018 1.00 0.00 H new ATOM 0 HB3 ARG A 28 8.330 0.908 -2.589 1.00 0.00 H new ATOM 0 HG2 ARG A 28 8.223 -0.562 -4.492 1.00 0.00 H new ATOM 0 HG3 ARG A 28 9.729 0.331 -4.579 1.00 0.00 H new ATOM 0 HD2 ARG A 28 9.868 -2.253 -3.104 1.00 0.00 H new ATOM 0 HD3 ARG A 28 9.531 -2.389 -4.819 1.00 0.00 H new ATOM 0 HE ARG A 28 11.703 -0.559 -4.463 1.00 0.00 H new ATOM 0 HH11 ARG A 28 10.929 -3.993 -4.121 1.00 0.00 H new ATOM 0 HH12 ARG A 28 12.585 -4.514 -4.448 1.00 0.00 H new ATOM 0 HH21 ARG A 28 13.820 -1.243 -4.889 1.00 0.00 H new ATOM 0 HH22 ARG A 28 14.213 -2.966 -4.881 1.00 0.00 H new ATOM 403 N LEU A 29 10.810 2.589 -2.830 1.00 0.00 N ATOM 404 CA LEU A 29 11.523 3.555 -3.665 1.00 0.00 C ATOM 405 C LEU A 29 12.879 3.940 -3.080 1.00 0.00 C ATOM 406 O LEU A 29 13.899 3.915 -3.769 1.00 0.00 O ATOM 407 CB LEU A 29 10.663 4.810 -3.849 1.00 0.00 C ATOM 408 CG LEU A 29 11.362 5.991 -4.525 1.00 0.00 C ATOM 409 CD1 LEU A 29 12.045 5.544 -5.810 1.00 0.00 C ATOM 410 CD2 LEU A 29 10.369 7.108 -4.809 1.00 0.00 C ATOM 0 H LEU A 29 10.026 2.987 -2.313 1.00 0.00 H new ATOM 0 HA LEU A 29 11.708 3.081 -4.629 1.00 0.00 H new ATOM 0 HB2 LEU A 29 9.784 4.545 -4.437 1.00 0.00 H new ATOM 0 HB3 LEU A 29 10.306 5.132 -2.871 1.00 0.00 H new ATOM 0 HG LEU A 29 12.124 6.373 -3.846 1.00 0.00 H new ATOM 0 HD11 LEU A 29 12.537 6.398 -6.277 1.00 0.00 H new ATOM 0 HD12 LEU A 29 12.787 4.779 -5.581 1.00 0.00 H new ATOM 0 HD13 LEU A 29 11.301 5.135 -6.494 1.00 0.00 H new ATOM 0 HD21 LEU A 29 10.884 7.939 -5.290 1.00 0.00 H new ATOM 0 HD22 LEU A 29 9.584 6.738 -5.468 1.00 0.00 H new ATOM 0 HD23 LEU A 29 9.926 7.448 -3.873 1.00 0.00 H new ATOM 422 N ALA A 30 12.867 4.325 -1.814 1.00 0.00 N ATOM 423 CA ALA A 30 14.072 4.761 -1.118 1.00 0.00 C ATOM 424 C ALA A 30 15.046 3.617 -0.832 1.00 0.00 C ATOM 425 O ALA A 30 16.120 3.845 -0.273 1.00 0.00 O ATOM 426 CB ALA A 30 13.677 5.450 0.176 1.00 0.00 C ATOM 0 H ALA A 30 12.025 4.345 -1.239 1.00 0.00 H new ATOM 0 HA ALA A 30 14.598 5.454 -1.775 1.00 0.00 H new ATOM 0 HB1 ALA A 30 14.574 5.779 0.702 1.00 0.00 H new ATOM 0 HB2 ALA A 30 13.051 6.314 -0.048 1.00 0.00 H new ATOM 0 HB3 ALA A 30 13.123 4.753 0.805 1.00 0.00 H new ATOM 432 N ASN A 31 14.686 2.396 -1.214 1.00 0.00 N ATOM 433 CA ASN A 31 15.561 1.251 -0.985 1.00 0.00 C ATOM 434 C ASN A 31 16.629 1.156 -2.070 1.00 0.00 C ATOM 435 O ASN A 31 17.763 0.758 -1.806 1.00 0.00 O ATOM 436 CB ASN A 31 14.748 -0.046 -0.934 1.00 0.00 C ATOM 437 CG ASN A 31 15.619 -1.265 -0.694 1.00 0.00 C ATOM 438 OD1 ASN A 31 16.775 -1.145 -0.289 1.00 0.00 O ATOM 439 ND2 ASN A 31 15.065 -2.447 -0.940 1.00 0.00 N ATOM 0 H ASN A 31 13.805 2.175 -1.678 1.00 0.00 H new ATOM 0 HA ASN A 31 16.056 1.394 -0.025 1.00 0.00 H new ATOM 0 HB2 ASN A 31 14.003 0.026 -0.142 1.00 0.00 H new ATOM 0 HB3 ASN A 31 14.206 -0.169 -1.872 1.00 0.00 H new ATOM 0 HD21 ASN A 31 15.602 -3.302 -0.794 1.00 0.00 H new ATOM 0 HD22 ASN A 31 14.103 -2.500 -1.275 1.00 0.00 H new ATOM 446 N GLY A 32 16.256 1.520 -3.294 1.00 0.00 N ATOM 447 CA GLY A 32 17.193 1.465 -4.403 1.00 0.00 C ATOM 448 C GLY A 32 18.092 2.685 -4.466 1.00 0.00 C ATOM 449 O GLY A 32 18.097 3.410 -5.462 1.00 0.00 O ATOM 0 H GLY A 32 15.323 1.852 -3.538 1.00 0.00 H new ATOM 0 HA2 GLY A 32 17.808 0.569 -4.311 1.00 0.00 H new ATOM 0 HA3 GLY A 32 16.639 1.377 -5.338 1.00 0.00 H new ATOM 453 N GLY A 33 18.856 2.912 -3.402 1.00 0.00 N ATOM 454 CA GLY A 33 19.754 4.055 -3.359 1.00 0.00 C ATOM 455 C GLY A 33 21.187 3.686 -3.695 1.00 0.00 C ATOM 456 O GLY A 33 22.025 3.561 -2.803 1.00 0.00 O ATOM 0 H GLY A 33 18.870 2.325 -2.568 1.00 0.00 H new ATOM 0 HA2 GLY A 33 19.404 4.813 -4.060 1.00 0.00 H new ATOM 0 HA3 GLY A 33 19.721 4.501 -2.365 1.00 0.00 H new ATOM 460 N ASN A 34 21.470 3.525 -4.985 1.00 0.00 N ATOM 461 CA ASN A 34 22.812 3.181 -5.447 1.00 0.00 C ATOM 462 C ASN A 34 23.229 1.783 -4.989 1.00 0.00 C ATOM 463 O ASN A 34 23.503 0.912 -5.812 1.00 0.00 O ATOM 464 CB ASN A 34 23.827 4.220 -4.965 1.00 0.00 C ATOM 465 CG ASN A 34 23.391 5.639 -5.274 1.00 0.00 C ATOM 466 OD1 ASN A 34 22.425 5.859 -6.006 1.00 0.00 O ATOM 467 ND2 ASN A 34 24.103 6.612 -4.718 1.00 0.00 N ATOM 0 H ASN A 34 20.784 3.628 -5.733 1.00 0.00 H new ATOM 0 HA ASN A 34 22.792 3.181 -6.537 1.00 0.00 H new ATOM 0 HB2 ASN A 34 23.970 4.113 -3.890 1.00 0.00 H new ATOM 0 HB3 ASN A 34 24.791 4.028 -5.436 1.00 0.00 H new ATOM 0 HD21 ASN A 34 23.857 7.587 -4.891 1.00 0.00 H new ATOM 0 HD22 ASN A 34 24.896 6.385 -4.118 1.00 0.00 H new ATOM 474 N GLY A 35 23.290 1.577 -3.676 1.00 0.00 N ATOM 475 CA GLY A 35 23.684 0.283 -3.149 1.00 0.00 C ATOM 476 C GLY A 35 23.015 -0.038 -1.826 1.00 0.00 C ATOM 477 O GLY A 35 21.868 0.342 -1.595 1.00 0.00 O ATOM 0 H GLY A 35 23.074 2.281 -2.970 1.00 0.00 H new ATOM 0 HA2 GLY A 35 23.435 -0.491 -3.875 1.00 0.00 H new ATOM 0 HA3 GLY A 35 24.766 0.262 -3.019 1.00 0.00 H new ATOM 481 N PHE A 36 23.734 -0.744 -0.955 1.00 0.00 N ATOM 482 CA PHE A 36 23.204 -1.116 0.352 1.00 0.00 C ATOM 483 C PHE A 36 21.889 -1.878 0.210 1.00 0.00 C ATOM 484 O PHE A 36 20.810 -1.306 0.366 1.00 0.00 O ATOM 485 CB PHE A 36 23.000 0.134 1.210 1.00 0.00 C ATOM 486 CG PHE A 36 24.010 0.275 2.311 1.00 0.00 C ATOM 487 CD1 PHE A 36 25.265 0.804 2.054 1.00 0.00 C ATOM 488 CD2 PHE A 36 23.707 -0.126 3.603 1.00 0.00 C ATOM 489 CE1 PHE A 36 26.198 0.933 3.066 1.00 0.00 C ATOM 490 CE2 PHE A 36 24.636 -0.001 4.618 1.00 0.00 C ATOM 491 CZ PHE A 36 25.882 0.530 4.349 1.00 0.00 C ATOM 0 H PHE A 36 24.684 -1.069 -1.132 1.00 0.00 H new ATOM 0 HA PHE A 36 23.925 -1.771 0.841 1.00 0.00 H new ATOM 0 HB2 PHE A 36 23.046 1.016 0.571 1.00 0.00 H new ATOM 0 HB3 PHE A 36 22.001 0.107 1.645 1.00 0.00 H new ATOM 0 HD1 PHE A 36 25.517 1.119 1.052 1.00 0.00 H new ATOM 0 HD2 PHE A 36 22.733 -0.541 3.819 1.00 0.00 H new ATOM 0 HE1 PHE A 36 27.172 1.348 2.854 1.00 0.00 H new ATOM 0 HE2 PHE A 36 24.388 -0.318 5.620 1.00 0.00 H new ATOM 0 HZ PHE A 36 26.609 0.630 5.141 1.00 0.00 H new ATOM 501 N TRP A 37 21.987 -3.170 -0.083 1.00 0.00 N ATOM 502 CA TRP A 37 20.805 -4.010 -0.244 1.00 0.00 C ATOM 503 C TRP A 37 20.210 -4.377 1.111 1.00 0.00 C ATOM 504 O TRP A 37 19.051 -3.992 1.372 1.00 0.00 O ATOM 505 CB TRP A 37 21.155 -5.281 -1.021 1.00 0.00 C ATOM 506 CG TRP A 37 19.971 -5.907 -1.690 1.00 0.00 C ATOM 507 CD1 TRP A 37 19.337 -5.461 -2.813 1.00 0.00 C ATOM 508 CD2 TRP A 37 19.274 -7.087 -1.275 1.00 0.00 C ATOM 509 NE1 TRP A 37 18.287 -6.291 -3.121 1.00 0.00 N ATOM 510 CE2 TRP A 37 18.228 -7.298 -2.193 1.00 0.00 C ATOM 511 CE3 TRP A 37 19.434 -7.987 -0.218 1.00 0.00 C ATOM 512 CZ2 TRP A 37 17.346 -8.370 -2.085 1.00 0.00 C ATOM 513 CZ3 TRP A 37 18.558 -9.051 -0.111 1.00 0.00 C ATOM 514 CH2 TRP A 37 17.526 -9.235 -1.040 1.00 0.00 C ATOM 515 OXT TRP A 37 20.907 -5.050 1.900 1.00 0.00 O ATOM 0 H TRP A 37 22.873 -3.659 -0.214 1.00 0.00 H new ATOM 0 HA TRP A 37 20.063 -3.443 -0.806 1.00 0.00 H new ATOM 0 HB2 TRP A 37 21.906 -5.044 -1.774 1.00 0.00 H new ATOM 0 HB3 TRP A 37 21.604 -6.004 -0.340 1.00 0.00 H new ATOM 0 HD1 TRP A 37 19.619 -4.584 -3.377 1.00 0.00 H new ATOM 0 HE1 TRP A 37 17.654 -6.177 -3.912 1.00 0.00 H new ATOM 0 HE3 TRP A 37 20.228 -7.854 0.502 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 16.549 -8.514 -2.800 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 18.671 -9.752 0.703 1.00 0.00 H new ATOM 0 HH2 TRP A 37 16.859 -10.077 -0.929 1.00 0.00 H new TER 526 TRP A 37