USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=8 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 10 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 12 SER OG : rot -67:sc= 0.58 USER MOD Single : A 1 LYS N :NH3+ -115:sc= 0.0748 (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= 0 X(o=0,f=0) USER MOD Single : A 8 HIS : no HD1:sc= -0.0347 X(o=-0.035,f=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=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=-0.039) USER MOD Single : A 23 SER OG : rot 69:sc= 0.652 USER MOD Single : A 27 HIS :FLIP no HD1:sc= 0 F(o=-0.9,f=0) USER MOD Single : A 31 ASN : amide:sc= 0 K(o=0,f=-0.61) USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 14.021 -9.627 4.781 1.00 0.00 N ATOM 2 CA LYS A 1 12.643 -9.266 5.101 1.00 0.00 C ATOM 3 C LYS A 1 12.318 -7.878 4.603 1.00 0.00 C ATOM 4 O LYS A 1 13.199 -7.058 4.331 1.00 0.00 O ATOM 5 CB LYS A 1 12.423 -9.373 6.635 1.00 0.00 C ATOM 6 CG LYS A 1 12.018 -10.794 7.102 1.00 0.00 C ATOM 7 CD LYS A 1 13.190 -11.741 7.373 1.00 0.00 C ATOM 8 CE LYS A 1 13.183 -12.866 6.329 1.00 0.00 C ATOM 9 NZ LYS A 1 12.527 -14.057 6.898 1.00 0.00 N ATOM 0 H1 LYS A 1 14.025 -10.422 4.111 1.00 0.00 H new ATOM 0 H2 LYS A 1 14.503 -8.811 4.353 1.00 0.00 H new ATOM 0 H3 LYS A 1 14.518 -9.905 5.651 1.00 0.00 H new ATOM 0 HA LYS A 1 11.969 -9.959 4.597 1.00 0.00 H new ATOM 0 HB2 LYS A 1 13.339 -9.078 7.147 1.00 0.00 H new ATOM 0 HB3 LYS A 1 11.649 -8.666 6.934 1.00 0.00 H new ATOM 0 HG2 LYS A 1 11.423 -10.706 8.011 1.00 0.00 H new ATOM 0 HG3 LYS A 1 11.376 -11.241 6.343 1.00 0.00 H new ATOM 0 HD2 LYS A 1 14.132 -11.194 7.330 1.00 0.00 H new ATOM 0 HD3 LYS A 1 13.110 -12.159 8.376 1.00 0.00 H new ATOM 0 HE2 LYS A 1 12.657 -12.541 5.431 1.00 0.00 H new ATOM 0 HE3 LYS A 1 14.203 -13.107 6.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 12.521 -14.821 6.192 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 13.047 -14.370 7.742 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 11.549 -13.822 7.162 1.00 0.00 H new ATOM 25 N TYR A 2 11.035 -7.598 4.468 1.00 0.00 N ATOM 26 CA TYR A 2 10.571 -6.289 4.015 1.00 0.00 C ATOM 27 C TYR A 2 9.508 -5.738 4.937 1.00 0.00 C ATOM 28 O TYR A 2 8.553 -5.082 4.511 1.00 0.00 O ATOM 29 CB TYR A 2 9.968 -6.381 2.583 1.00 0.00 C ATOM 30 CG TYR A 2 10.607 -7.395 1.627 1.00 0.00 C ATOM 31 CD1 TYR A 2 11.687 -7.029 0.819 1.00 0.00 C ATOM 32 CD2 TYR A 2 10.101 -8.697 1.556 1.00 0.00 C ATOM 33 CE1 TYR A 2 12.250 -7.955 -0.056 1.00 0.00 C ATOM 34 CE2 TYR A 2 10.666 -9.621 0.680 1.00 0.00 C ATOM 35 CZ TYR A 2 11.739 -9.248 -0.125 1.00 0.00 C ATOM 36 OH TYR A 2 12.295 -10.154 -0.984 1.00 0.00 O ATOM 0 H TYR A 2 10.286 -8.262 4.666 1.00 0.00 H new ATOM 0 HA TYR A 2 11.437 -5.627 4.015 1.00 0.00 H new ATOM 0 HB2 TYR A 2 8.909 -6.622 2.675 1.00 0.00 H new ATOM 0 HB3 TYR A 2 10.032 -5.395 2.124 1.00 0.00 H new ATOM 0 HD1 TYR A 2 12.086 -6.027 0.873 1.00 0.00 H new ATOM 0 HD2 TYR A 2 9.270 -8.987 2.182 1.00 0.00 H new ATOM 0 HE1 TYR A 2 13.083 -7.670 -0.681 1.00 0.00 H new ATOM 0 HE2 TYR A 2 10.272 -10.625 0.625 1.00 0.00 H new ATOM 0 HH TYR A 2 11.822 -11.009 -0.908 1.00 0.00 H new ATOM 46 N TYR A 3 9.667 -5.988 6.223 1.00 0.00 N ATOM 47 CA TYR A 3 8.778 -5.432 7.239 1.00 0.00 C ATOM 48 C TYR A 3 9.385 -4.214 7.894 1.00 0.00 C ATOM 49 O TYR A 3 9.104 -3.892 9.054 1.00 0.00 O ATOM 50 CB TYR A 3 8.489 -6.477 8.358 1.00 0.00 C ATOM 51 CG TYR A 3 8.032 -7.873 7.920 1.00 0.00 C ATOM 52 CD1 TYR A 3 7.379 -8.064 6.699 1.00 0.00 C ATOM 53 CD2 TYR A 3 8.263 -8.970 8.758 1.00 0.00 C ATOM 54 CE1 TYR A 3 6.956 -9.337 6.325 1.00 0.00 C ATOM 55 CE2 TYR A 3 7.837 -10.240 8.382 1.00 0.00 C ATOM 56 CZ TYR A 3 7.185 -10.423 7.166 1.00 0.00 C ATOM 57 OH TYR A 3 6.770 -11.670 6.793 1.00 0.00 O ATOM 0 H TYR A 3 10.410 -6.578 6.597 1.00 0.00 H new ATOM 0 HA TYR A 3 7.855 -5.158 6.729 1.00 0.00 H new ATOM 0 HB2 TYR A 3 9.394 -6.591 8.954 1.00 0.00 H new ATOM 0 HB3 TYR A 3 7.724 -6.063 9.015 1.00 0.00 H new ATOM 0 HD1 TYR A 3 7.202 -7.223 6.045 1.00 0.00 H new ATOM 0 HD2 TYR A 3 8.774 -8.830 9.699 1.00 0.00 H new ATOM 0 HE1 TYR A 3 6.450 -9.482 5.382 1.00 0.00 H new ATOM 0 HE2 TYR A 3 8.012 -11.083 9.033 1.00 0.00 H new ATOM 0 HH TYR A 3 7.007 -12.316 7.491 1.00 0.00 H new ATOM 67 N GLY A 4 10.221 -3.505 7.159 1.00 0.00 N ATOM 68 CA GLY A 4 10.965 -2.372 7.706 1.00 0.00 C ATOM 69 C GLY A 4 12.446 -2.533 7.446 1.00 0.00 C ATOM 70 O GLY A 4 13.035 -3.589 7.700 1.00 0.00 O ATOM 0 H GLY A 4 10.407 -3.691 6.173 1.00 0.00 H new ATOM 0 HA2 GLY A 4 10.610 -1.445 7.256 1.00 0.00 H new ATOM 0 HA3 GLY A 4 10.785 -2.295 8.778 1.00 0.00 H new ATOM 74 N ASN A 5 13.068 -1.478 6.953 1.00 0.00 N ATOM 75 CA ASN A 5 14.467 -1.526 6.529 1.00 0.00 C ATOM 76 C ASN A 5 14.616 -2.397 5.304 1.00 0.00 C ATOM 77 O ASN A 5 14.086 -3.515 5.237 1.00 0.00 O ATOM 78 CB ASN A 5 15.346 -2.040 7.706 1.00 0.00 C ATOM 79 CG ASN A 5 16.693 -1.342 7.921 1.00 0.00 C ATOM 80 OD1 ASN A 5 17.510 -1.211 7.022 1.00 0.00 O ATOM 81 ND2 ASN A 5 16.966 -0.849 9.100 1.00 0.00 N ATOM 0 H ASN A 5 12.627 -0.566 6.833 1.00 0.00 H new ATOM 0 HA ASN A 5 14.803 -0.525 6.260 1.00 0.00 H new ATOM 0 HB2 ASN A 5 14.767 -1.951 8.625 1.00 0.00 H new ATOM 0 HB3 ASN A 5 15.535 -3.102 7.550 1.00 0.00 H new ATOM 0 HD21 ASN A 5 17.849 -0.364 9.258 1.00 0.00 H new ATOM 0 HD22 ASN A 5 16.296 -0.949 9.862 1.00 0.00 H new ATOM 88 N GLY A 6 15.338 -1.917 4.306 1.00 0.00 N ATOM 89 CA GLY A 6 15.413 -2.601 3.019 1.00 0.00 C ATOM 90 C GLY A 6 14.229 -2.291 2.124 1.00 0.00 C ATOM 91 O GLY A 6 14.160 -2.745 0.978 1.00 0.00 O ATOM 0 H GLY A 6 15.882 -1.056 4.359 1.00 0.00 H new ATOM 0 HA2 GLY A 6 16.333 -2.312 2.511 1.00 0.00 H new ATOM 0 HA3 GLY A 6 15.466 -3.677 3.186 1.00 0.00 H new ATOM 95 N VAL A 7 13.273 -1.537 2.630 1.00 0.00 N ATOM 96 CA VAL A 7 12.013 -1.241 1.948 1.00 0.00 C ATOM 97 C VAL A 7 12.189 -0.905 0.485 1.00 0.00 C ATOM 98 O VAL A 7 11.332 -1.234 -0.350 1.00 0.00 O ATOM 99 CB VAL A 7 11.280 -0.046 2.691 1.00 0.00 C ATOM 100 CG1 VAL A 7 11.019 1.194 1.804 1.00 0.00 C ATOM 101 CG2 VAL A 7 9.916 -0.387 3.350 1.00 0.00 C ATOM 0 H VAL A 7 13.345 -1.099 3.548 1.00 0.00 H new ATOM 0 HA VAL A 7 11.409 -2.147 1.987 1.00 0.00 H new ATOM 0 HB VAL A 7 12.015 0.169 3.467 1.00 0.00 H new ATOM 0 HG11 VAL A 7 10.515 1.962 2.391 1.00 0.00 H new ATOM 0 HG12 VAL A 7 11.968 1.584 1.435 1.00 0.00 H new ATOM 0 HG13 VAL A 7 10.390 0.912 0.960 1.00 0.00 H new ATOM 0 HG21 VAL A 7 9.509 0.505 3.827 1.00 0.00 H new ATOM 0 HG22 VAL A 7 9.222 -0.740 2.587 1.00 0.00 H new ATOM 0 HG23 VAL A 7 10.058 -1.166 4.099 1.00 0.00 H new ATOM 111 N HIS A 8 13.272 -0.237 0.138 1.00 0.00 N ATOM 112 CA HIS A 8 13.472 0.250 -1.226 1.00 0.00 C ATOM 113 C HIS A 8 12.356 1.185 -1.629 1.00 0.00 C ATOM 114 O HIS A 8 11.428 0.819 -2.355 1.00 0.00 O ATOM 115 CB HIS A 8 13.494 -0.985 -2.142 1.00 0.00 C ATOM 116 CG HIS A 8 14.049 -0.677 -3.505 1.00 0.00 C ATOM 117 ND1 HIS A 8 15.397 -0.642 -3.850 1.00 0.00 N ATOM 118 CD2 HIS A 8 13.237 -0.392 -4.594 1.00 0.00 C ATOM 119 CE1 HIS A 8 15.292 -0.337 -5.157 1.00 0.00 C ATOM 120 NE2 HIS A 8 14.046 -0.168 -5.678 1.00 0.00 N ATOM 0 H HIS A 8 14.033 -0.015 0.780 1.00 0.00 H new ATOM 0 HA HIS A 8 14.404 0.810 -1.302 1.00 0.00 H new ATOM 0 HB2 HIS A 8 14.093 -1.768 -1.677 1.00 0.00 H new ATOM 0 HB3 HIS A 8 12.482 -1.376 -2.245 1.00 0.00 H new ATOM 0 HD2 HIS A 8 12.158 -0.353 -4.588 1.00 0.00 H new ATOM 0 HE1 HIS A 8 16.171 -0.229 -5.775 1.00 0.00 H new ATOM 0 HE2 HIS A 8 13.781 0.066 -6.635 1.00 0.00 H new ATOM 129 N CYS A 9 12.427 2.413 -1.147 1.00 0.00 N ATOM 130 CA CYS A 9 11.450 3.443 -1.491 1.00 0.00 C ATOM 131 C CYS A 9 11.271 3.538 -2.988 1.00 0.00 C ATOM 132 O CYS A 9 12.196 3.867 -3.736 1.00 0.00 O ATOM 133 CB CYS A 9 11.900 4.779 -0.869 1.00 0.00 C ATOM 134 SG CYS A 9 10.554 5.558 0.055 1.00 0.00 S ATOM 0 H CYS A 9 13.158 2.728 -0.509 1.00 0.00 H new ATOM 0 HA CYS A 9 10.473 3.182 -1.083 1.00 0.00 H new ATOM 0 HB2 CYS A 9 12.748 4.607 -0.206 1.00 0.00 H new ATOM 0 HB3 CYS A 9 12.242 5.452 -1.655 1.00 0.00 H new ATOM 139 N THR A 10 10.066 3.260 -3.448 1.00 0.00 N ATOM 140 CA THR A 10 9.774 3.224 -4.879 1.00 0.00 C ATOM 141 C THR A 10 9.095 4.497 -5.326 1.00 0.00 C ATOM 142 O THR A 10 8.182 4.493 -6.156 1.00 0.00 O ATOM 143 CB THR A 10 8.896 1.976 -5.230 1.00 0.00 C ATOM 144 OG1 THR A 10 7.679 1.999 -4.495 1.00 0.00 O ATOM 145 CG2 THR A 10 9.511 0.595 -4.914 1.00 0.00 C ATOM 0 H THR A 10 9.265 3.054 -2.851 1.00 0.00 H new ATOM 0 HA THR A 10 10.720 3.142 -5.415 1.00 0.00 H new ATOM 0 HB THR A 10 8.778 2.068 -6.310 1.00 0.00 H new ATOM 0 HG1 THR A 10 7.142 1.213 -4.727 1.00 0.00 H new ATOM 0 HG21 THR A 10 8.811 -0.189 -5.201 1.00 0.00 H new ATOM 0 HG22 THR A 10 10.440 0.474 -5.472 1.00 0.00 H new ATOM 0 HG23 THR A 10 9.718 0.524 -3.846 1.00 0.00 H new ATOM 153 N LYS A 11 9.547 5.613 -4.784 1.00 0.00 N ATOM 154 CA LYS A 11 9.044 6.926 -5.177 1.00 0.00 C ATOM 155 C LYS A 11 7.539 6.984 -5.069 1.00 0.00 C ATOM 156 O LYS A 11 6.845 7.559 -5.912 1.00 0.00 O ATOM 157 CB LYS A 11 9.512 7.245 -6.623 1.00 0.00 C ATOM 158 CG LYS A 11 10.338 8.551 -6.729 1.00 0.00 C ATOM 159 CD LYS A 11 11.332 8.592 -7.893 1.00 0.00 C ATOM 160 CE LYS A 11 12.457 7.582 -7.632 1.00 0.00 C ATOM 161 NZ LYS A 11 13.608 7.895 -8.498 1.00 0.00 N ATOM 0 H LYS A 11 10.268 5.640 -4.063 1.00 0.00 H new ATOM 0 HA LYS A 11 9.447 7.679 -4.499 1.00 0.00 H new ATOM 0 HB2 LYS A 11 10.111 6.414 -6.994 1.00 0.00 H new ATOM 0 HB3 LYS A 11 8.639 7.323 -7.271 1.00 0.00 H new ATOM 0 HG2 LYS A 11 9.651 9.391 -6.827 1.00 0.00 H new ATOM 0 HG3 LYS A 11 10.886 8.694 -5.797 1.00 0.00 H new ATOM 0 HD2 LYS A 11 10.825 8.356 -8.828 1.00 0.00 H new ATOM 0 HD3 LYS A 11 11.745 9.595 -7.999 1.00 0.00 H new ATOM 0 HE2 LYS A 11 12.756 7.617 -6.584 1.00 0.00 H new ATOM 0 HE3 LYS A 11 12.104 6.570 -7.829 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 14.371 7.211 -8.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 13.317 7.840 -9.495 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 13.949 8.855 -8.289 1.00 0.00 H new ATOM 175 N SER A 12 7.011 6.393 -4.013 1.00 0.00 N ATOM 176 CA SER A 12 5.566 6.284 -3.831 1.00 0.00 C ATOM 177 C SER A 12 5.233 5.454 -2.615 1.00 0.00 C ATOM 178 O SER A 12 4.341 4.601 -2.629 1.00 0.00 O ATOM 179 CB SER A 12 4.891 5.721 -5.107 1.00 0.00 C ATOM 180 OG SER A 12 5.313 4.389 -5.418 1.00 0.00 O ATOM 0 H SER A 12 7.561 5.977 -3.261 1.00 0.00 H new ATOM 0 HA SER A 12 5.169 7.285 -3.661 1.00 0.00 H new ATOM 0 HB2 SER A 12 3.809 5.733 -4.975 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.116 6.374 -5.950 1.00 0.00 H new ATOM 0 HG SER A 12 6.261 4.396 -5.667 1.00 0.00 H new ATOM 186 N GLY A 13 5.959 5.688 -1.538 1.00 0.00 N ATOM 187 CA GLY A 13 5.774 4.936 -0.300 1.00 0.00 C ATOM 188 C GLY A 13 7.028 4.179 0.066 1.00 0.00 C ATOM 189 O GLY A 13 7.618 3.461 -0.746 1.00 0.00 O ATOM 0 H GLY A 13 6.690 6.398 -1.491 1.00 0.00 H new ATOM 0 HA2 GLY A 13 5.508 5.618 0.508 1.00 0.00 H new ATOM 0 HA3 GLY A 13 4.944 4.238 -0.415 1.00 0.00 H new ATOM 193 N CYS A 14 7.462 4.341 1.302 1.00 0.00 N ATOM 194 CA CYS A 14 8.637 3.638 1.808 1.00 0.00 C ATOM 195 C CYS A 14 8.249 2.345 2.490 1.00 0.00 C ATOM 196 O CYS A 14 8.266 1.271 1.887 1.00 0.00 O ATOM 197 CB CYS A 14 9.408 4.587 2.748 1.00 0.00 C ATOM 198 SG CYS A 14 10.959 5.143 2.008 1.00 0.00 S ATOM 0 H CYS A 14 7.018 4.957 1.983 1.00 0.00 H new ATOM 0 HA CYS A 14 9.288 3.357 0.980 1.00 0.00 H new ATOM 0 HB2 CYS A 14 8.786 5.451 2.983 1.00 0.00 H new ATOM 0 HB3 CYS A 14 9.615 4.078 3.689 1.00 0.00 H new ATOM 203 N SER A 15 7.881 2.449 3.751 1.00 0.00 N ATOM 204 CA SER A 15 7.602 1.316 4.631 1.00 0.00 C ATOM 205 C SER A 15 6.982 0.136 3.916 1.00 0.00 C ATOM 206 O SER A 15 7.338 -1.022 4.148 1.00 0.00 O ATOM 207 CB SER A 15 6.712 1.771 5.821 1.00 0.00 C ATOM 208 OG SER A 15 7.223 1.345 7.089 1.00 0.00 O ATOM 0 H SER A 15 7.762 3.351 4.213 1.00 0.00 H new ATOM 0 HA SER A 15 8.564 0.966 5.006 1.00 0.00 H new ATOM 0 HB2 SER A 15 6.631 2.858 5.813 1.00 0.00 H new ATOM 0 HB3 SER A 15 5.705 1.375 5.688 1.00 0.00 H new ATOM 0 HG SER A 15 6.629 1.658 7.803 1.00 0.00 H new ATOM 214 N VAL A 16 6.031 0.417 3.046 1.00 0.00 N ATOM 215 CA VAL A 16 5.424 -0.586 2.177 1.00 0.00 C ATOM 216 C VAL A 16 5.020 -1.834 2.924 1.00 0.00 C ATOM 217 O VAL A 16 5.638 -2.902 2.781 1.00 0.00 O ATOM 218 CB VAL A 16 6.424 -0.953 1.002 1.00 0.00 C ATOM 219 CG1 VAL A 16 7.843 -1.422 1.426 1.00 0.00 C ATOM 220 CG2 VAL A 16 5.891 -2.074 0.070 1.00 0.00 C ATOM 0 H VAL A 16 5.651 1.355 2.918 1.00 0.00 H new ATOM 0 HA VAL A 16 4.512 -0.152 1.768 1.00 0.00 H new ATOM 0 HB VAL A 16 6.498 0.011 0.499 1.00 0.00 H new ATOM 0 HG11 VAL A 16 8.434 -1.644 0.537 1.00 0.00 H new ATOM 0 HG12 VAL A 16 8.331 -0.633 1.999 1.00 0.00 H new ATOM 0 HG13 VAL A 16 7.761 -2.319 2.040 1.00 0.00 H new ATOM 0 HG21 VAL A 16 6.623 -2.276 -0.712 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.721 -2.980 0.651 1.00 0.00 H new ATOM 0 HG23 VAL A 16 4.954 -1.754 -0.385 1.00 0.00 H new ATOM 230 N ASN A 17 3.995 -1.738 3.749 1.00 0.00 N ATOM 231 CA ASN A 17 3.420 -2.927 4.386 1.00 0.00 C ATOM 232 C ASN A 17 2.514 -3.633 3.401 1.00 0.00 C ATOM 233 O ASN A 17 1.797 -2.984 2.622 1.00 0.00 O ATOM 234 CB ASN A 17 2.652 -2.533 5.680 1.00 0.00 C ATOM 235 CG ASN A 17 2.996 -3.316 6.953 1.00 0.00 C ATOM 236 OD1 ASN A 17 4.149 -3.526 7.299 1.00 0.00 O ATOM 237 ND2 ASN A 17 2.022 -3.794 7.678 1.00 0.00 N ATOM 0 H ASN A 17 3.540 -0.860 3.998 1.00 0.00 H new ATOM 0 HA ASN A 17 4.219 -3.609 4.675 1.00 0.00 H new ATOM 0 HB2 ASN A 17 2.831 -1.475 5.873 1.00 0.00 H new ATOM 0 HB3 ASN A 17 1.585 -2.646 5.489 1.00 0.00 H new ATOM 0 HD21 ASN A 17 2.229 -4.333 8.519 1.00 0.00 H new ATOM 0 HD22 ASN A 17 1.054 -3.628 7.404 1.00 0.00 H new ATOM 244 N TRP A 18 2.538 -4.952 3.387 1.00 0.00 N ATOM 245 CA TRP A 18 1.799 -5.715 2.381 1.00 0.00 C ATOM 246 C TRP A 18 0.341 -5.842 2.749 1.00 0.00 C ATOM 247 O TRP A 18 -0.549 -5.840 1.888 1.00 0.00 O ATOM 248 CB TRP A 18 2.435 -7.126 2.245 1.00 0.00 C ATOM 249 CG TRP A 18 3.892 -7.130 1.772 1.00 0.00 C ATOM 250 CD1 TRP A 18 4.953 -7.830 2.383 1.00 0.00 C ATOM 251 CD2 TRP A 18 4.458 -6.416 0.737 1.00 0.00 C ATOM 252 NE1 TRP A 18 6.181 -7.573 1.744 1.00 0.00 N ATOM 253 CE2 TRP A 18 5.848 -6.692 0.727 1.00 0.00 C ATOM 254 CE3 TRP A 18 3.894 -5.516 -0.204 1.00 0.00 C ATOM 255 CZ2 TRP A 18 6.683 -6.078 -0.232 1.00 0.00 C ATOM 256 CZ3 TRP A 18 4.749 -4.874 -1.101 1.00 0.00 C ATOM 257 CH2 TRP A 18 6.125 -5.146 -1.111 1.00 0.00 C ATOM 0 H TRP A 18 3.057 -5.522 4.055 1.00 0.00 H new ATOM 0 HA TRP A 18 1.857 -5.185 1.430 1.00 0.00 H new ATOM 0 HB2 TRP A 18 2.380 -7.629 3.210 1.00 0.00 H new ATOM 0 HB3 TRP A 18 1.839 -7.712 1.546 1.00 0.00 H new ATOM 0 HD1 TRP A 18 4.838 -8.483 3.236 1.00 0.00 H new ATOM 0 HE1 TRP A 18 7.101 -7.948 1.975 1.00 0.00 H new ATOM 0 HE3 TRP A 18 2.830 -5.332 -0.226 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 7.733 -6.324 -0.285 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 4.344 -4.156 -1.799 1.00 0.00 H new ATOM 0 HH2 TRP A 18 6.764 -4.626 -1.810 1.00 0.00 H new ATOM 268 N GLY A 19 0.062 -5.968 4.033 1.00 0.00 N ATOM 269 CA GLY A 19 -1.316 -5.981 4.521 1.00 0.00 C ATOM 270 C GLY A 19 -1.904 -4.590 4.499 1.00 0.00 C ATOM 271 O GLY A 19 -3.073 -4.378 4.164 1.00 0.00 O ATOM 0 H GLY A 19 0.768 -6.063 4.763 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -1.919 -6.646 3.903 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.344 -6.377 5.536 1.00 0.00 H new ATOM 275 N GLU A 20 -1.087 -3.615 4.850 1.00 0.00 N ATOM 276 CA GLU A 20 -1.471 -2.209 4.769 1.00 0.00 C ATOM 277 C GLU A 20 -1.492 -1.705 3.345 1.00 0.00 C ATOM 278 O GLU A 20 -2.017 -0.613 3.067 1.00 0.00 O ATOM 279 CB GLU A 20 -0.479 -1.381 5.636 1.00 0.00 C ATOM 280 CG GLU A 20 -1.001 -0.840 7.008 1.00 0.00 C ATOM 281 CD GLU A 20 -1.682 0.530 7.037 1.00 0.00 C ATOM 282 OE1 GLU A 20 -1.404 1.395 7.858 1.00 0.00 O ATOM 283 OE2 GLU A 20 -2.623 0.695 6.066 1.00 0.00 O ATOM 0 H GLU A 20 -0.141 -3.769 5.199 1.00 0.00 H new ATOM 0 HA GLU A 20 -2.487 -2.097 5.147 1.00 0.00 H new ATOM 0 HB2 GLU A 20 0.397 -2.000 5.829 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -0.144 -0.530 5.044 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -1.706 -1.570 7.407 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -0.155 -0.805 7.695 1.00 0.00 H new ATOM 291 N ALA A 21 -0.928 -2.450 2.415 1.00 0.00 N ATOM 292 CA ALA A 21 -1.004 -2.098 0.997 1.00 0.00 C ATOM 293 C ALA A 21 -2.305 -2.564 0.391 1.00 0.00 C ATOM 294 O ALA A 21 -2.748 -2.064 -0.652 1.00 0.00 O ATOM 295 CB ALA A 21 0.229 -2.696 0.300 1.00 0.00 C ATOM 0 H ALA A 21 -0.409 -3.306 2.609 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.994 -1.016 0.865 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.202 -2.450 -0.762 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.134 -2.283 0.745 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.226 -3.779 0.422 1.00 0.00 H new ATOM 301 N PHE A 22 -2.933 -3.548 1.005 1.00 0.00 N ATOM 302 CA PHE A 22 -4.279 -3.966 0.613 1.00 0.00 C ATOM 303 C PHE A 22 -5.309 -3.063 1.256 1.00 0.00 C ATOM 304 O PHE A 22 -6.407 -2.861 0.731 1.00 0.00 O ATOM 305 CB PHE A 22 -4.531 -5.439 1.050 1.00 0.00 C ATOM 306 CG PHE A 22 -5.928 -6.010 0.762 1.00 0.00 C ATOM 307 CD1 PHE A 22 -7.023 -5.650 1.551 1.00 0.00 C ATOM 308 CD2 PHE A 22 -6.108 -6.896 -0.306 1.00 0.00 C ATOM 309 CE1 PHE A 22 -8.283 -6.178 1.279 1.00 0.00 C ATOM 310 CE2 PHE A 22 -7.366 -7.425 -0.574 1.00 0.00 C ATOM 311 CZ PHE A 22 -8.454 -7.065 0.218 1.00 0.00 C ATOM 0 H PHE A 22 -2.537 -4.079 1.781 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.365 -3.895 -0.471 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.795 -6.072 0.555 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.346 -5.513 2.122 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.893 -4.962 2.373 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.266 -7.170 -0.925 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -9.128 -5.900 1.891 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -7.499 -8.114 -1.395 1.00 0.00 H new ATOM 0 HZ PHE A 22 -9.432 -7.474 0.009 1.00 0.00 H new ATOM 321 N SER A 23 -4.961 -2.528 2.410 1.00 0.00 N ATOM 322 CA SER A 23 -5.768 -1.504 3.067 1.00 0.00 C ATOM 323 C SER A 23 -5.525 -0.155 2.426 1.00 0.00 C ATOM 324 O SER A 23 -6.381 0.733 2.434 1.00 0.00 O ATOM 325 CB SER A 23 -5.499 -1.475 4.592 1.00 0.00 C ATOM 326 OG SER A 23 -5.249 -2.774 5.140 1.00 0.00 O ATOM 0 H SER A 23 -4.116 -2.785 2.921 1.00 0.00 H new ATOM 0 HA SER A 23 -6.821 -1.752 2.935 1.00 0.00 H new ATOM 0 HB2 SER A 23 -4.643 -0.831 4.792 1.00 0.00 H new ATOM 0 HB3 SER A 23 -6.356 -1.032 5.098 1.00 0.00 H new ATOM 0 HG SER A 23 -4.389 -3.109 4.809 1.00 0.00 H new ATOM 332 N ALA A 24 -4.342 0.015 1.866 1.00 0.00 N ATOM 333 CA ALA A 24 -4.013 1.216 1.098 1.00 0.00 C ATOM 334 C ALA A 24 -4.470 1.083 -0.334 1.00 0.00 C ATOM 335 O ALA A 24 -4.729 2.076 -1.028 1.00 0.00 O ATOM 336 CB ALA A 24 -2.498 1.449 1.223 1.00 0.00 C ATOM 0 H ALA A 24 -3.584 -0.665 1.926 1.00 0.00 H new ATOM 0 HA ALA A 24 -4.538 2.086 1.492 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -2.219 2.340 0.660 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -2.236 1.586 2.272 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -1.963 0.586 0.826 1.00 0.00 H new ATOM 342 N GLY A 25 -4.565 -0.141 -0.817 1.00 0.00 N ATOM 343 CA GLY A 25 -5.141 -0.398 -2.141 1.00 0.00 C ATOM 344 C GLY A 25 -6.649 -0.253 -2.044 1.00 0.00 C ATOM 345 O GLY A 25 -7.333 0.317 -2.894 1.00 0.00 O ATOM 0 H GLY A 25 -4.254 -0.977 -0.321 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -4.739 0.303 -2.872 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -4.877 -1.399 -2.481 1.00 0.00 H new ATOM 349 N VAL A 26 -7.171 -0.786 -0.946 1.00 0.00 N ATOM 350 CA VAL A 26 -8.570 -0.603 -0.582 1.00 0.00 C ATOM 351 C VAL A 26 -8.959 0.858 -0.673 1.00 0.00 C ATOM 352 O VAL A 26 -9.803 1.286 -1.462 1.00 0.00 O ATOM 353 CB VAL A 26 -8.819 -1.136 0.886 1.00 0.00 C ATOM 354 CG1 VAL A 26 -9.678 -0.229 1.812 1.00 0.00 C ATOM 355 CG2 VAL A 26 -9.491 -2.527 0.950 1.00 0.00 C ATOM 0 H VAL A 26 -6.640 -1.354 -0.286 1.00 0.00 H new ATOM 0 HA VAL A 26 -9.186 -1.170 -1.280 1.00 0.00 H new ATOM 0 HB VAL A 26 -7.791 -1.162 1.247 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -9.779 -0.699 2.790 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -9.192 0.740 1.924 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -10.666 -0.091 1.372 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -9.626 -2.818 1.992 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -10.462 -2.485 0.456 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -8.860 -3.260 0.447 1.00 0.00 H new ATOM 365 N HIS A 27 -8.323 1.651 0.178 1.00 0.00 N ATOM 366 CA HIS A 27 -8.638 3.068 0.326 1.00 0.00 C ATOM 367 C HIS A 27 -8.258 3.840 -0.914 1.00 0.00 C ATOM 368 O HIS A 27 -8.828 4.894 -1.224 1.00 0.00 O ATOM 369 CB HIS A 27 -7.829 3.563 1.538 1.00 0.00 C ATOM 370 CG HIS A 27 -6.947 4.729 1.198 1.00 0.00 C ATOM 371 ND1 HIS A 27 -5.641 4.570 0.752 1.00 0.00 N flip ATOM 372 CD2 HIS A 27 -7.298 6.073 1.281 1.00 0.00 C flip ATOM 373 CE1 HIS A 27 -5.114 5.817 0.533 1.00 0.00 C flip ATOM 374 NE2 HIS A 27 -6.147 6.637 0.868 1.00 0.00 N flip ATOM 0 H HIS A 27 -7.571 1.330 0.788 1.00 0.00 H new ATOM 0 HA HIS A 27 -9.708 3.217 0.472 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -8.514 3.849 2.336 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -7.216 2.747 1.921 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -8.226 6.532 1.588 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -4.127 6.082 0.183 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -6.052 7.651 0.808 1.00 0.00 H new ATOM 383 N ARG A 28 -7.278 3.341 -1.646 1.00 0.00 N ATOM 384 CA ARG A 28 -6.899 3.935 -2.927 1.00 0.00 C ATOM 385 C ARG A 28 -8.085 4.006 -3.858 1.00 0.00 C ATOM 386 O ARG A 28 -8.317 5.001 -4.550 1.00 0.00 O ATOM 387 CB ARG A 28 -5.740 3.105 -3.544 1.00 0.00 C ATOM 388 CG ARG A 28 -4.331 3.738 -3.394 1.00 0.00 C ATOM 389 CD ARG A 28 -3.962 4.641 -4.578 1.00 0.00 C ATOM 390 NE ARG A 28 -2.512 4.481 -4.854 1.00 0.00 N ATOM 391 CZ ARG A 28 -1.928 3.371 -5.285 1.00 0.00 C ATOM 392 NH1 ARG A 28 -2.556 2.258 -5.528 1.00 0.00 N ATOM 393 NH2 ARG A 28 -0.656 3.403 -5.472 1.00 0.00 N ATOM 0 H ARG A 28 -6.726 2.525 -1.380 1.00 0.00 H new ATOM 0 HA ARG A 28 -6.557 4.958 -2.769 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.731 2.119 -3.079 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -5.944 2.955 -4.604 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -4.294 4.319 -2.473 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -3.589 2.945 -3.301 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -4.548 4.372 -5.457 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -4.192 5.681 -4.348 1.00 0.00 H new ATOM 0 HE ARG A 28 -1.915 5.293 -4.699 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -3.565 2.201 -5.388 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -2.040 1.443 -5.858 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -0.135 4.261 -5.289 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -0.168 2.571 -5.803 1.00 0.00 H new ATOM 407 N LEU A 29 -8.866 2.941 -3.878 1.00 0.00 N ATOM 408 CA LEU A 29 -10.110 2.901 -4.641 1.00 0.00 C ATOM 409 C LEU A 29 -11.156 3.793 -4.015 1.00 0.00 C ATOM 410 O LEU A 29 -11.944 4.454 -4.696 1.00 0.00 O ATOM 411 CB LEU A 29 -10.628 1.439 -4.763 1.00 0.00 C ATOM 412 CG LEU A 29 -9.590 0.317 -5.036 1.00 0.00 C ATOM 413 CD1 LEU A 29 -10.164 -0.829 -5.885 1.00 0.00 C ATOM 414 CD2 LEU A 29 -8.349 0.900 -5.725 1.00 0.00 C ATOM 0 H LEU A 29 -8.661 2.081 -3.370 1.00 0.00 H new ATOM 0 HA LEU A 29 -9.908 3.277 -5.644 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -11.151 1.192 -3.839 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -11.367 1.412 -5.564 1.00 0.00 H new ATOM 0 HG LEU A 29 -9.316 -0.102 -4.068 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -9.395 -1.584 -6.044 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -11.011 -1.277 -5.366 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -10.494 -0.439 -6.848 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -7.628 0.104 -5.911 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -8.639 1.356 -6.672 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -7.897 1.655 -5.082 1.00 0.00 H new ATOM 426 N ALA A 30 -11.173 3.822 -2.696 1.00 0.00 N ATOM 427 CA ALA A 30 -12.193 4.557 -1.947 1.00 0.00 C ATOM 428 C ALA A 30 -11.747 5.962 -1.611 1.00 0.00 C ATOM 429 O ALA A 30 -12.227 6.573 -0.644 1.00 0.00 O ATOM 430 CB ALA A 30 -12.526 3.728 -0.693 1.00 0.00 C ATOM 0 H ALA A 30 -10.489 3.343 -2.111 1.00 0.00 H new ATOM 0 HA ALA A 30 -13.089 4.686 -2.554 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -13.286 4.245 -0.106 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -12.902 2.750 -0.993 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -11.626 3.602 -0.091 1.00 0.00 H new ATOM 436 N ASN A 31 -10.823 6.505 -2.378 1.00 0.00 N ATOM 437 CA ASN A 31 -10.400 7.895 -2.210 1.00 0.00 C ATOM 438 C ASN A 31 -11.180 8.837 -3.097 1.00 0.00 C ATOM 439 O ASN A 31 -10.708 9.934 -3.439 1.00 0.00 O ATOM 440 CB ASN A 31 -8.875 8.002 -2.518 1.00 0.00 C ATOM 441 CG ASN A 31 -8.107 9.144 -1.847 1.00 0.00 C ATOM 442 OD1 ASN A 31 -8.627 9.890 -1.030 1.00 0.00 O ATOM 443 ND2 ASN A 31 -6.852 9.326 -2.159 1.00 0.00 N ATOM 0 H ASN A 31 -10.344 6.008 -3.129 1.00 0.00 H new ATOM 0 HA ASN A 31 -10.597 8.191 -1.180 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -8.405 7.062 -2.229 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -8.754 8.101 -3.597 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -6.322 10.081 -1.723 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -6.401 8.713 -2.839 1.00 0.00 H new ATOM 450 N GLY A 32 -12.382 8.456 -3.483 1.00 0.00 N ATOM 451 CA GLY A 32 -13.261 9.338 -4.250 1.00 0.00 C ATOM 452 C GLY A 32 -14.453 9.764 -3.427 1.00 0.00 C ATOM 453 O GLY A 32 -14.710 10.953 -3.215 1.00 0.00 O ATOM 0 H GLY A 32 -12.780 7.539 -3.280 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -12.706 10.218 -4.575 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -13.601 8.826 -5.150 1.00 0.00 H new ATOM 457 N GLY A 33 -15.211 8.791 -2.957 1.00 0.00 N ATOM 458 CA GLY A 33 -16.377 9.055 -2.119 1.00 0.00 C ATOM 459 C GLY A 33 -17.543 8.187 -2.525 1.00 0.00 C ATOM 460 O GLY A 33 -18.092 7.417 -1.731 1.00 0.00 O ATOM 0 H GLY A 33 -15.042 7.802 -3.140 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -16.128 8.870 -1.074 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -16.656 10.106 -2.199 1.00 0.00 H new ATOM 464 N ASN A 34 -17.946 8.304 -3.776 1.00 0.00 N ATOM 465 CA ASN A 34 -19.079 7.544 -4.297 1.00 0.00 C ATOM 466 C ASN A 34 -18.789 6.991 -5.672 1.00 0.00 C ATOM 467 O ASN A 34 -19.689 6.818 -6.505 1.00 0.00 O ATOM 468 CB ASN A 34 -20.340 8.459 -4.330 1.00 0.00 C ATOM 469 CG ASN A 34 -20.854 8.983 -2.985 1.00 0.00 C ATOM 470 OD1 ASN A 34 -21.342 8.246 -2.140 1.00 0.00 O ATOM 471 ND2 ASN A 34 -20.773 10.262 -2.736 1.00 0.00 N ATOM 0 H ASN A 34 -17.506 8.921 -4.459 1.00 0.00 H new ATOM 0 HA ASN A 34 -19.261 6.695 -3.638 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -20.120 9.316 -4.966 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -21.148 7.906 -4.809 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -21.114 10.631 -1.848 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -20.369 10.892 -3.429 1.00 0.00 H new ATOM 478 N GLY A 35 -17.533 6.688 -5.939 1.00 0.00 N ATOM 479 CA GLY A 35 -17.137 6.093 -7.213 1.00 0.00 C ATOM 480 C GLY A 35 -16.495 4.742 -7.003 1.00 0.00 C ATOM 481 O GLY A 35 -15.408 4.449 -7.510 1.00 0.00 O ATOM 0 H GLY A 35 -16.761 6.843 -5.290 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -18.010 5.988 -7.857 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -16.440 6.755 -7.727 1.00 0.00 H new ATOM 485 N PHE A 36 -17.160 3.897 -6.238 1.00 0.00 N ATOM 486 CA PHE A 36 -16.683 2.539 -5.990 1.00 0.00 C ATOM 487 C PHE A 36 -17.700 1.518 -6.439 1.00 0.00 C ATOM 488 O PHE A 36 -17.393 0.549 -7.141 1.00 0.00 O ATOM 489 CB PHE A 36 -16.408 2.339 -4.469 1.00 0.00 C ATOM 490 CG PHE A 36 -15.660 1.056 -4.073 1.00 0.00 C ATOM 491 CD1 PHE A 36 -14.262 1.026 -4.122 1.00 0.00 C ATOM 492 CD2 PHE A 36 -16.358 -0.069 -3.626 1.00 0.00 C ATOM 493 CE1 PHE A 36 -13.571 -0.119 -3.742 1.00 0.00 C ATOM 494 CE2 PHE A 36 -15.664 -1.212 -3.237 1.00 0.00 C ATOM 495 CZ PHE A 36 -14.272 -1.238 -3.298 1.00 0.00 C ATOM 0 H PHE A 36 -18.039 4.124 -5.772 1.00 0.00 H new ATOM 0 HA PHE A 36 -15.763 2.399 -6.558 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -15.834 3.194 -4.110 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -17.363 2.353 -3.944 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -13.717 1.896 -4.457 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -17.437 -0.052 -3.582 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -12.492 -0.141 -3.791 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -16.205 -2.079 -2.888 1.00 0.00 H new ATOM 0 HZ PHE A 36 -13.736 -2.127 -3.001 1.00 0.00 H new ATOM 505 N TRP A 37 -18.941 1.714 -6.029 1.00 0.00 N ATOM 506 CA TRP A 37 -20.021 0.795 -6.380 1.00 0.00 C ATOM 507 C TRP A 37 -20.277 0.806 -7.868 1.00 0.00 C ATOM 508 O TRP A 37 -20.379 -0.359 -8.601 1.00 0.00 O ATOM 509 CB TRP A 37 -21.312 1.210 -5.621 1.00 0.00 C ATOM 510 CG TRP A 37 -21.077 1.856 -4.253 1.00 0.00 C ATOM 511 CD1 TRP A 37 -21.625 3.079 -3.815 1.00 0.00 C ATOM 512 CD2 TRP A 37 -20.315 1.386 -3.204 1.00 0.00 C ATOM 513 NE1 TRP A 37 -21.213 3.392 -2.505 1.00 0.00 N ATOM 514 CE2 TRP A 37 -20.402 2.326 -2.148 1.00 0.00 C ATOM 515 CE3 TRP A 37 -19.530 0.212 -3.063 1.00 0.00 C ATOM 516 CZ2 TRP A 37 -19.703 2.101 -0.942 1.00 0.00 C ATOM 517 CZ3 TRP A 37 -18.851 0.010 -1.862 1.00 0.00 C ATOM 518 CH2 TRP A 37 -18.921 0.949 -0.822 1.00 0.00 C ATOM 519 OXT TRP A 37 -20.391 1.915 -8.388 1.00 0.00 O ATOM 0 H TRP A 37 -19.231 2.503 -5.451 1.00 0.00 H new ATOM 0 HA TRP A 37 -19.729 -0.215 -6.093 1.00 0.00 H new ATOM 0 HB2 TRP A 37 -21.874 1.906 -6.244 1.00 0.00 H new ATOM 0 HB3 TRP A 37 -21.937 0.327 -5.487 1.00 0.00 H new ATOM 0 HD1 TRP A 37 -22.279 3.699 -4.410 1.00 0.00 H new ATOM 0 HE1 TRP A 37 -21.455 4.212 -1.949 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -19.460 -0.507 -3.866 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 -19.771 2.806 -0.127 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -18.261 -0.885 -1.730 1.00 0.00 H new ATOM 0 HH2 TRP A 37 -18.362 0.779 0.086 1.00 0.00 H new TER 531 TRP A 37