USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 263 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 CYS N :NH3+ -146:sc= 0.312 (180deg=0.0659) USER MOD Single : A 1 CYS SG : rot 34:sc= 0.253 USER MOD Single : A 3 LYS NZ :NH3+ -108:sc= 1.21 (180deg=-0.0391) USER MOD Single : A 5 LYS NZ :NH3+ -143:sc= 1.27 (180deg=0.536) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= -0.0868 X(o=-0.087,f=-0.087) USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 SER OG : rot 66:sc= 1.17 USER MOD Single : A 16 SER OG : rot -67:sc= 1.3 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot -12:sc= 1.1 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -21.292 10.190 -5.616 1.00 0.00 N ATOM 2 CA CYS A 1 -21.987 8.989 -5.094 1.00 0.00 C ATOM 3 C CYS A 1 -21.449 8.639 -3.672 1.00 0.00 C ATOM 4 O CYS A 1 -20.265 8.333 -3.487 1.00 0.00 O ATOM 5 CB CYS A 1 -21.795 7.848 -6.117 1.00 0.00 C ATOM 6 SG CYS A 1 -20.034 7.465 -6.425 1.00 0.00 S ATOM 0 H1 CYS A 1 -21.950 10.746 -6.198 1.00 0.00 H new ATOM 0 H2 CYS A 1 -20.957 10.771 -4.821 1.00 0.00 H new ATOM 0 H3 CYS A 1 -20.480 9.897 -6.196 1.00 0.00 H new ATOM 0 HA CYS A 1 -23.057 9.163 -4.977 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -22.299 6.952 -5.755 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -22.272 8.124 -7.057 1.00 0.00 H new ATOM 0 HG CYS A 1 -19.354 7.639 -5.331 1.00 0.00 H new ATOM 13 N ALA A 2 -22.325 8.701 -2.652 1.00 0.00 N ATOM 14 CA ALA A 2 -21.929 8.500 -1.229 1.00 0.00 C ATOM 15 C ALA A 2 -21.665 7.003 -0.845 1.00 0.00 C ATOM 16 O ALA A 2 -20.542 6.674 -0.456 1.00 0.00 O ATOM 17 CB ALA A 2 -23.056 9.147 -0.392 1.00 0.00 C ATOM 0 H ALA A 2 -23.319 8.889 -2.779 1.00 0.00 H new ATOM 0 HA ALA A 2 -20.965 8.968 -1.033 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -22.831 9.036 0.669 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -23.130 10.206 -0.639 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -24.003 8.655 -0.615 1.00 0.00 H new ATOM 23 N LYS A 3 -22.658 6.099 -0.976 1.00 0.00 N ATOM 24 CA LYS A 3 -22.531 4.668 -0.579 1.00 0.00 C ATOM 25 C LYS A 3 -21.560 3.771 -1.443 1.00 0.00 C ATOM 26 O LYS A 3 -21.180 2.690 -0.976 1.00 0.00 O ATOM 27 CB LYS A 3 -24.001 4.136 -0.597 1.00 0.00 C ATOM 28 CG LYS A 3 -24.219 2.694 -0.067 1.00 0.00 C ATOM 29 CD LYS A 3 -24.277 1.617 -1.182 1.00 0.00 C ATOM 30 CE LYS A 3 -23.843 0.210 -0.725 1.00 0.00 C ATOM 31 NZ LYS A 3 -22.353 0.129 -0.703 1.00 0.00 N ATOM 0 H LYS A 3 -23.574 6.334 -1.359 1.00 0.00 H new ATOM 0 HA LYS A 3 -22.046 4.607 0.395 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -24.617 4.814 -0.006 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -24.369 4.183 -1.622 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -23.413 2.445 0.623 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -25.148 2.663 0.503 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -25.295 1.564 -1.567 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -23.639 1.931 -2.008 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -24.244 -0.001 0.267 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -24.248 -0.544 -1.400 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -22.026 -0.466 -1.491 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -21.952 1.084 -0.801 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -22.041 -0.287 0.198 1.00 0.00 H new ATOM 45 N VAL A 4 -21.175 4.172 -2.670 1.00 0.00 N ATOM 46 CA VAL A 4 -20.252 3.388 -3.546 1.00 0.00 C ATOM 47 C VAL A 4 -18.855 4.103 -3.515 1.00 0.00 C ATOM 48 O VAL A 4 -18.481 4.841 -4.432 1.00 0.00 O ATOM 49 CB VAL A 4 -20.881 3.255 -4.984 1.00 0.00 C ATOM 50 CG1 VAL A 4 -19.981 2.481 -5.979 1.00 0.00 C ATOM 51 CG2 VAL A 4 -22.258 2.544 -5.013 1.00 0.00 C ATOM 0 H VAL A 4 -21.489 5.046 -3.091 1.00 0.00 H new ATOM 0 HA VAL A 4 -20.107 2.366 -3.196 1.00 0.00 H new ATOM 0 HB VAL A 4 -20.991 4.297 -5.284 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -20.474 2.426 -6.949 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -19.028 2.998 -6.085 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -19.807 1.473 -5.603 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -22.620 2.494 -6.040 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -22.155 1.534 -4.615 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -22.969 3.103 -4.404 1.00 0.00 H new ATOM 61 N LYS A 5 -18.076 3.867 -2.444 1.00 0.00 N ATOM 62 CA LYS A 5 -16.638 4.273 -2.381 1.00 0.00 C ATOM 63 C LYS A 5 -15.817 3.112 -1.718 1.00 0.00 C ATOM 64 O LYS A 5 -15.226 3.269 -0.645 1.00 0.00 O ATOM 65 CB LYS A 5 -16.488 5.617 -1.599 1.00 0.00 C ATOM 66 CG LYS A 5 -17.223 6.862 -2.163 1.00 0.00 C ATOM 67 CD LYS A 5 -16.692 8.197 -1.581 1.00 0.00 C ATOM 68 CE LYS A 5 -17.585 9.445 -1.767 1.00 0.00 C ATOM 69 NZ LYS A 5 -17.890 9.723 -3.198 1.00 0.00 N ATOM 0 H LYS A 5 -18.409 3.397 -1.602 1.00 0.00 H new ATOM 0 HA LYS A 5 -16.248 4.445 -3.384 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -16.838 5.453 -0.580 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -15.426 5.853 -1.537 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -17.118 6.878 -3.248 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -18.288 6.777 -1.947 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -16.522 8.058 -0.513 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -15.722 8.403 -2.034 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -18.518 9.304 -1.221 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -17.088 10.311 -1.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -17.903 10.751 -3.357 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -17.161 9.289 -3.799 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -18.820 9.324 -3.439 1.00 0.00 H new ATOM 83 N GLY A 6 -15.797 1.926 -2.352 1.00 0.00 N ATOM 84 CA GLY A 6 -15.604 0.655 -1.613 1.00 0.00 C ATOM 85 C GLY A 6 -14.584 -0.314 -2.252 1.00 0.00 C ATOM 86 O GLY A 6 -14.989 -1.185 -3.017 1.00 0.00 O ATOM 0 H GLY A 6 -15.910 1.816 -3.360 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -15.279 0.886 -0.598 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -16.565 0.148 -1.532 1.00 0.00 H new ATOM 90 N ILE A 7 -13.265 -0.313 -2.030 1.00 0.00 N ATOM 91 CA ILE A 7 -12.519 0.678 -1.186 1.00 0.00 C ATOM 92 C ILE A 7 -11.892 1.752 -2.140 1.00 0.00 C ATOM 93 O ILE A 7 -11.230 1.416 -3.125 1.00 0.00 O ATOM 94 CB ILE A 7 -11.409 -0.058 -0.336 1.00 0.00 C ATOM 95 CG1 ILE A 7 -11.964 -1.191 0.591 1.00 0.00 C ATOM 96 CG2 ILE A 7 -10.616 0.937 0.557 1.00 0.00 C ATOM 97 CD1 ILE A 7 -13.030 -0.813 1.641 1.00 0.00 C ATOM 0 H ILE A 7 -12.651 -1.018 -2.438 1.00 0.00 H new ATOM 0 HA ILE A 7 -13.192 1.168 -0.482 1.00 0.00 H new ATOM 0 HB ILE A 7 -10.759 -0.512 -1.083 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -12.385 -1.968 -0.047 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -11.119 -1.635 1.118 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -9.862 0.394 1.126 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -10.129 1.682 -0.072 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -11.301 1.434 1.244 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -13.316 -1.701 2.205 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -12.621 -0.066 2.322 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -13.907 -0.405 1.139 1.00 0.00 H new ATOM 109 N THR A 8 -12.074 3.047 -1.830 1.00 0.00 N ATOM 110 CA THR A 8 -11.419 4.161 -2.584 1.00 0.00 C ATOM 111 C THR A 8 -10.138 4.630 -1.817 1.00 0.00 C ATOM 112 O THR A 8 -10.220 5.062 -0.664 1.00 0.00 O ATOM 113 CB THR A 8 -12.468 5.300 -2.766 1.00 0.00 C ATOM 114 OG1 THR A 8 -13.609 4.783 -3.442 1.00 0.00 O ATOM 115 CG2 THR A 8 -11.979 6.480 -3.620 1.00 0.00 C ATOM 0 H THR A 8 -12.668 3.362 -1.063 1.00 0.00 H new ATOM 0 HA THR A 8 -11.090 3.839 -3.572 1.00 0.00 H new ATOM 0 HB THR A 8 -12.677 5.659 -1.758 1.00 0.00 H new ATOM 0 HG1 THR A 8 -14.272 5.496 -3.557 1.00 0.00 H new ATOM 0 HG21 THR A 8 -12.770 7.227 -3.696 1.00 0.00 H new ATOM 0 HG22 THR A 8 -11.101 6.927 -3.154 1.00 0.00 H new ATOM 0 HG23 THR A 8 -11.719 6.124 -4.617 1.00 0.00 H new ATOM 123 N GLN A 9 -8.963 4.554 -2.484 1.00 0.00 N ATOM 124 CA GLN A 9 -7.615 4.877 -1.909 1.00 0.00 C ATOM 125 C GLN A 9 -7.149 3.750 -0.931 1.00 0.00 C ATOM 126 O GLN A 9 -7.292 3.846 0.287 1.00 0.00 O ATOM 127 CB GLN A 9 -7.577 6.312 -1.277 1.00 0.00 C ATOM 128 CG GLN A 9 -6.188 7.009 -1.246 1.00 0.00 C ATOM 129 CD GLN A 9 -5.066 6.293 -0.482 1.00 0.00 C ATOM 130 OE1 GLN A 9 -4.288 5.530 -1.045 1.00 0.00 O ATOM 131 NE2 GLN A 9 -4.960 6.482 0.810 1.00 0.00 N ATOM 0 H GLN A 9 -8.913 4.261 -3.460 1.00 0.00 H new ATOM 0 HA GLN A 9 -6.889 4.904 -2.722 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -8.268 6.949 -1.830 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -7.951 6.247 -0.255 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -5.858 7.153 -2.275 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -6.316 8.000 -0.810 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -5.602 7.115 1.287 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -4.235 5.997 1.339 1.00 0.00 H new ATOM 140 N GLY A 10 -6.376 2.739 -1.355 1.00 0.00 N ATOM 141 CA GLY A 10 -6.305 2.260 -2.763 1.00 0.00 C ATOM 142 C GLY A 10 -7.582 1.613 -3.385 1.00 0.00 C ATOM 143 O GLY A 10 -8.348 1.016 -2.626 1.00 0.00 O ATOM 0 H GLY A 10 -5.768 2.215 -0.725 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -6.021 3.106 -3.389 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -5.497 1.531 -2.827 1.00 0.00 H new ATOM 147 N PRO A 11 -7.822 1.654 -4.734 1.00 0.00 N ATOM 148 CA PRO A 11 -8.927 0.912 -5.422 1.00 0.00 C ATOM 149 C PRO A 11 -9.016 -0.624 -5.114 1.00 0.00 C ATOM 150 O PRO A 11 -8.300 -1.458 -5.679 1.00 0.00 O ATOM 151 CB PRO A 11 -8.637 1.195 -6.913 1.00 0.00 C ATOM 152 CG PRO A 11 -7.905 2.534 -6.927 1.00 0.00 C ATOM 153 CD PRO A 11 -7.047 2.489 -5.667 1.00 0.00 C ATOM 0 HA PRO A 11 -9.903 1.250 -5.074 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -8.026 0.407 -7.353 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -9.559 1.244 -7.492 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -7.295 2.648 -7.823 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -8.602 3.372 -6.907 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -6.066 2.057 -5.868 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -6.879 3.487 -5.263 1.00 0.00 H new ATOM 161 N ASN A 12 -9.860 -0.960 -4.124 1.00 0.00 N ATOM 162 CA ASN A 12 -9.858 -2.278 -3.398 1.00 0.00 C ATOM 163 C ASN A 12 -8.424 -2.740 -2.909 1.00 0.00 C ATOM 164 O ASN A 12 -7.995 -3.864 -3.181 1.00 0.00 O ATOM 165 CB ASN A 12 -10.574 -3.306 -4.330 1.00 0.00 C ATOM 166 CG ASN A 12 -11.084 -4.560 -3.613 1.00 0.00 C ATOM 167 OD1 ASN A 12 -12.133 -4.559 -2.979 1.00 0.00 O ATOM 168 ND2 ASN A 12 -10.363 -5.653 -3.664 1.00 0.00 N ATOM 0 H ASN A 12 -10.583 -0.324 -3.787 1.00 0.00 H new ATOM 0 HA ASN A 12 -10.402 -2.188 -2.458 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -11.415 -2.813 -4.817 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -9.883 -3.608 -5.117 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -10.676 -6.494 -3.179 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -9.489 -5.663 -4.189 1.00 0.00 H new ATOM 175 N GLU A 13 -7.674 -1.845 -2.219 1.00 0.00 N ATOM 176 CA GLU A 13 -6.197 -1.962 -1.931 1.00 0.00 C ATOM 177 C GLU A 13 -5.280 -2.643 -3.025 1.00 0.00 C ATOM 178 O GLU A 13 -4.274 -3.278 -2.696 1.00 0.00 O ATOM 179 CB GLU A 13 -6.070 -2.634 -0.523 1.00 0.00 C ATOM 180 CG GLU A 13 -6.563 -4.096 -0.360 1.00 0.00 C ATOM 181 CD GLU A 13 -6.365 -4.670 1.040 1.00 0.00 C ATOM 182 OE1 GLU A 13 -7.118 -4.448 1.982 1.00 0.00 O ATOM 183 OE2 GLU A 13 -5.264 -5.467 1.127 1.00 0.00 O ATOM 0 H GLU A 13 -8.078 -0.993 -1.831 1.00 0.00 H new ATOM 0 HA GLU A 13 -5.787 -0.952 -1.953 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -5.020 -2.603 -0.233 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -6.616 -2.017 0.191 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -7.622 -4.141 -0.612 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -6.038 -4.727 -1.077 1.00 0.00 H new ATOM 191 N SER A 14 -5.570 -2.416 -4.324 1.00 0.00 N ATOM 192 CA SER A 14 -4.868 -3.099 -5.450 1.00 0.00 C ATOM 193 C SER A 14 -3.405 -2.561 -5.662 1.00 0.00 C ATOM 194 O SER A 14 -2.507 -3.409 -5.616 1.00 0.00 O ATOM 195 CB SER A 14 -5.730 -2.963 -6.735 1.00 0.00 C ATOM 196 OG SER A 14 -7.052 -3.481 -6.565 1.00 0.00 O ATOM 0 H SER A 14 -6.290 -1.761 -4.628 1.00 0.00 H new ATOM 0 HA SER A 14 -4.755 -4.155 -5.203 1.00 0.00 H new ATOM 0 HB2 SER A 14 -5.789 -1.912 -7.020 1.00 0.00 H new ATOM 0 HB3 SER A 14 -5.240 -3.488 -7.555 1.00 0.00 H new ATOM 0 HG SER A 14 -7.538 -2.930 -5.917 1.00 0.00 H new ATOM 202 N PRO A 15 -3.059 -1.239 -5.813 1.00 0.00 N ATOM 203 CA PRO A 15 -1.664 -0.761 -5.607 1.00 0.00 C ATOM 204 C PRO A 15 -1.141 -0.898 -4.136 1.00 0.00 C ATOM 205 O PRO A 15 -0.047 -1.427 -3.941 1.00 0.00 O ATOM 206 CB PRO A 15 -1.752 0.697 -6.101 1.00 0.00 C ATOM 207 CG PRO A 15 -3.188 1.121 -5.781 1.00 0.00 C ATOM 208 CD PRO A 15 -4.013 -0.135 -6.062 1.00 0.00 C ATOM 0 HA PRO A 15 -0.927 -1.360 -6.142 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -1.027 1.333 -5.593 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -1.545 0.768 -7.169 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -3.288 1.441 -4.744 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -3.506 1.956 -6.405 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -4.881 -0.200 -5.406 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -4.385 -0.150 -7.086 1.00 0.00 H new ATOM 216 N SER A 16 -1.910 -0.448 -3.118 1.00 0.00 N ATOM 217 CA SER A 16 -1.438 -0.342 -1.712 1.00 0.00 C ATOM 218 C SER A 16 -0.915 -1.667 -1.072 1.00 0.00 C ATOM 219 O SER A 16 0.182 -1.639 -0.518 1.00 0.00 O ATOM 220 CB SER A 16 -2.607 0.234 -0.876 1.00 0.00 C ATOM 221 OG SER A 16 -2.166 0.598 0.434 1.00 0.00 O ATOM 0 H SER A 16 -2.876 -0.147 -3.245 1.00 0.00 H new ATOM 0 HA SER A 16 -0.563 0.308 -1.717 1.00 0.00 H new ATOM 0 HB2 SER A 16 -3.024 1.106 -1.379 1.00 0.00 H new ATOM 0 HB3 SER A 16 -3.406 -0.504 -0.803 1.00 0.00 H new ATOM 0 HG SER A 16 -1.914 -0.209 0.930 1.00 0.00 H new ATOM 227 N ALA A 17 -1.625 -2.811 -1.153 1.00 0.00 N ATOM 228 CA ALA A 17 -1.104 -4.108 -0.632 1.00 0.00 C ATOM 229 C ALA A 17 0.163 -4.689 -1.357 1.00 0.00 C ATOM 230 O ALA A 17 0.937 -5.418 -0.727 1.00 0.00 O ATOM 231 CB ALA A 17 -2.290 -5.083 -0.728 1.00 0.00 C ATOM 0 H ALA A 17 -2.554 -2.872 -1.569 1.00 0.00 H new ATOM 0 HA ALA A 17 -0.739 -3.952 0.383 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -1.986 -6.063 -0.362 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -3.117 -4.711 -0.123 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -2.609 -5.167 -1.767 1.00 0.00 H new ATOM 237 N PHE A 18 0.401 -4.389 -2.648 1.00 0.00 N ATOM 238 CA PHE A 18 1.731 -4.597 -3.296 1.00 0.00 C ATOM 239 C PHE A 18 2.806 -3.528 -2.891 1.00 0.00 C ATOM 240 O PHE A 18 3.919 -3.912 -2.523 1.00 0.00 O ATOM 241 CB PHE A 18 1.452 -4.650 -4.826 1.00 0.00 C ATOM 242 CG PHE A 18 2.650 -5.117 -5.667 1.00 0.00 C ATOM 243 CD1 PHE A 18 3.012 -6.469 -5.694 1.00 0.00 C ATOM 244 CD2 PHE A 18 3.409 -4.189 -6.389 1.00 0.00 C ATOM 245 CE1 PHE A 18 4.122 -6.884 -6.425 1.00 0.00 C ATOM 246 CE2 PHE A 18 4.514 -4.608 -7.126 1.00 0.00 C ATOM 247 CZ PHE A 18 4.874 -5.953 -7.139 1.00 0.00 C ATOM 0 H PHE A 18 -0.306 -4.000 -3.273 1.00 0.00 H new ATOM 0 HA PHE A 18 2.185 -5.526 -2.952 1.00 0.00 H new ATOM 0 HB2 PHE A 18 0.611 -5.319 -5.008 1.00 0.00 H new ATOM 0 HB3 PHE A 18 1.149 -3.659 -5.164 1.00 0.00 H new ATOM 0 HD1 PHE A 18 2.428 -7.193 -5.146 1.00 0.00 H new ATOM 0 HD2 PHE A 18 3.137 -3.144 -6.375 1.00 0.00 H new ATOM 0 HE1 PHE A 18 4.400 -7.927 -6.439 1.00 0.00 H new ATOM 0 HE2 PHE A 18 5.092 -3.889 -7.688 1.00 0.00 H new ATOM 0 HZ PHE A 18 5.737 -6.275 -7.703 1.00 0.00 H new ATOM 257 N LEU A 19 2.483 -2.224 -2.904 1.00 0.00 N ATOM 258 CA LEU A 19 3.375 -1.149 -2.372 1.00 0.00 C ATOM 259 C LEU A 19 3.742 -1.280 -0.849 1.00 0.00 C ATOM 260 O LEU A 19 4.841 -0.873 -0.479 1.00 0.00 O ATOM 261 CB LEU A 19 2.684 0.223 -2.669 1.00 0.00 C ATOM 262 CG LEU A 19 3.081 0.964 -3.977 1.00 0.00 C ATOM 263 CD1 LEU A 19 4.547 1.439 -3.969 1.00 0.00 C ATOM 264 CD2 LEU A 19 2.791 0.162 -5.258 1.00 0.00 C ATOM 0 H LEU A 19 1.602 -1.873 -3.280 1.00 0.00 H new ATOM 0 HA LEU A 19 4.337 -1.238 -2.877 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.607 0.058 -2.691 1.00 0.00 H new ATOM 0 HB3 LEU A 19 2.888 0.889 -1.831 1.00 0.00 H new ATOM 0 HG LEU A 19 2.435 1.842 -3.995 1.00 0.00 H new ATOM 0 HD11 LEU A 19 4.769 1.950 -4.906 1.00 0.00 H new ATOM 0 HD12 LEU A 19 4.703 2.125 -3.136 1.00 0.00 H new ATOM 0 HD13 LEU A 19 5.208 0.579 -3.859 1.00 0.00 H new ATOM 0 HD21 LEU A 19 3.095 0.744 -6.128 1.00 0.00 H new ATOM 0 HD22 LEU A 19 3.349 -0.774 -5.235 1.00 0.00 H new ATOM 0 HD23 LEU A 19 1.724 -0.052 -5.319 1.00 0.00 H new ATOM 276 N GLU A 20 2.899 -1.846 0.033 1.00 0.00 N ATOM 277 CA GLU A 20 3.261 -2.180 1.431 1.00 0.00 C ATOM 278 C GLU A 20 4.216 -3.408 1.578 1.00 0.00 C ATOM 279 O GLU A 20 5.181 -3.297 2.337 1.00 0.00 O ATOM 280 CB GLU A 20 1.927 -2.397 2.205 1.00 0.00 C ATOM 281 CG GLU A 20 1.106 -1.110 2.490 1.00 0.00 C ATOM 282 CD GLU A 20 -0.346 -1.364 2.892 1.00 0.00 C ATOM 283 OE1 GLU A 20 -1.302 -1.216 2.134 1.00 0.00 O ATOM 284 OE2 GLU A 20 -0.464 -1.745 4.194 1.00 0.00 O ATOM 0 H GLU A 20 1.937 -2.089 -0.203 1.00 0.00 H new ATOM 0 HA GLU A 20 3.839 -1.354 1.846 1.00 0.00 H new ATOM 0 HB2 GLU A 20 1.304 -3.086 1.635 1.00 0.00 H new ATOM 0 HB3 GLU A 20 2.152 -2.882 3.155 1.00 0.00 H new ATOM 0 HG2 GLU A 20 1.597 -0.549 3.285 1.00 0.00 H new ATOM 0 HG3 GLU A 20 1.119 -0.481 1.600 1.00 0.00 H new ATOM 292 N ARG A 21 4.032 -4.517 0.826 1.00 0.00 N ATOM 293 CA ARG A 21 5.082 -5.556 0.641 1.00 0.00 C ATOM 294 C ARG A 21 6.457 -5.005 0.098 1.00 0.00 C ATOM 295 O ARG A 21 7.508 -5.434 0.582 1.00 0.00 O ATOM 296 CB ARG A 21 4.506 -6.650 -0.304 1.00 0.00 C ATOM 297 CG ARG A 21 3.518 -7.628 0.388 1.00 0.00 C ATOM 298 CD ARG A 21 2.879 -8.667 -0.555 1.00 0.00 C ATOM 299 NE ARG A 21 1.784 -8.037 -1.341 1.00 0.00 N ATOM 300 CZ ARG A 21 1.061 -8.637 -2.284 1.00 0.00 C ATOM 301 NH1 ARG A 21 1.254 -9.874 -2.670 1.00 0.00 N ATOM 302 NH2 ARG A 21 0.111 -7.956 -2.854 1.00 0.00 N ATOM 0 H ARG A 21 3.162 -4.720 0.333 1.00 0.00 H new ATOM 0 HA ARG A 21 5.324 -5.964 1.622 1.00 0.00 H new ATOM 0 HB2 ARG A 21 3.997 -6.165 -1.137 1.00 0.00 H new ATOM 0 HB3 ARG A 21 5.332 -7.223 -0.726 1.00 0.00 H new ATOM 0 HG2 ARG A 21 4.045 -8.154 1.184 1.00 0.00 H new ATOM 0 HG3 ARG A 21 2.725 -7.049 0.860 1.00 0.00 H new ATOM 0 HD2 ARG A 21 3.634 -9.072 -1.228 1.00 0.00 H new ATOM 0 HD3 ARG A 21 2.487 -9.503 0.024 1.00 0.00 H new ATOM 0 HE ARG A 21 1.569 -7.061 -1.140 1.00 0.00 H new ATOM 0 HH11 ARG A 21 1.992 -10.433 -2.242 1.00 0.00 H new ATOM 0 HH12 ARG A 21 0.666 -10.278 -3.399 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -0.062 -6.990 -2.575 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -0.461 -8.387 -3.580 1.00 0.00 H new ATOM 316 N LEU A 22 6.463 -4.026 -0.831 1.00 0.00 N ATOM 317 CA LEU A 22 7.669 -3.263 -1.216 1.00 0.00 C ATOM 318 C LEU A 22 8.209 -2.309 -0.091 1.00 0.00 C ATOM 319 O LEU A 22 9.429 -2.251 0.073 1.00 0.00 O ATOM 320 CB LEU A 22 7.342 -2.448 -2.504 1.00 0.00 C ATOM 321 CG LEU A 22 7.078 -3.238 -3.817 1.00 0.00 C ATOM 322 CD1 LEU A 22 6.623 -2.279 -4.930 1.00 0.00 C ATOM 323 CD2 LEU A 22 8.317 -4.013 -4.303 1.00 0.00 C ATOM 0 H LEU A 22 5.625 -3.741 -1.338 1.00 0.00 H new ATOM 0 HA LEU A 22 8.468 -3.983 -1.392 1.00 0.00 H new ATOM 0 HB2 LEU A 22 6.463 -1.837 -2.299 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.171 -1.764 -2.686 1.00 0.00 H new ATOM 0 HG LEU A 22 6.295 -3.963 -3.592 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.441 -2.843 -5.845 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.705 -1.777 -4.625 1.00 0.00 H new ATOM 0 HD13 LEU A 22 7.400 -1.536 -5.110 1.00 0.00 H new ATOM 0 HD21 LEU A 22 8.075 -4.546 -5.223 1.00 0.00 H new ATOM 0 HD22 LEU A 22 9.132 -3.314 -4.492 1.00 0.00 H new ATOM 0 HD23 LEU A 22 8.622 -4.728 -3.539 1.00 0.00 H new ATOM 335 N LYS A 23 7.372 -1.580 0.686 1.00 0.00 N ATOM 336 CA LYS A 23 7.877 -0.640 1.738 1.00 0.00 C ATOM 337 C LYS A 23 8.474 -1.348 3.001 1.00 0.00 C ATOM 338 O LYS A 23 9.461 -0.835 3.532 1.00 0.00 O ATOM 339 CB LYS A 23 6.721 0.319 2.145 1.00 0.00 C ATOM 340 CG LYS A 23 6.474 1.471 1.137 1.00 0.00 C ATOM 341 CD LYS A 23 5.355 2.459 1.532 1.00 0.00 C ATOM 342 CE LYS A 23 3.930 1.887 1.396 1.00 0.00 C ATOM 343 NZ LYS A 23 2.930 2.939 1.723 1.00 0.00 N ATOM 0 H LYS A 23 6.355 -1.617 0.613 1.00 0.00 H new ATOM 0 HA LYS A 23 8.710 -0.088 1.302 1.00 0.00 H new ATOM 0 HB2 LYS A 23 5.803 -0.259 2.252 1.00 0.00 H new ATOM 0 HB3 LYS A 23 6.944 0.747 3.122 1.00 0.00 H new ATOM 0 HG2 LYS A 23 7.402 2.029 1.012 1.00 0.00 H new ATOM 0 HG3 LYS A 23 6.229 1.038 0.167 1.00 0.00 H new ATOM 0 HD2 LYS A 23 5.511 2.774 2.564 1.00 0.00 H new ATOM 0 HD3 LYS A 23 5.437 3.351 0.911 1.00 0.00 H new ATOM 0 HE2 LYS A 23 3.770 1.523 0.381 1.00 0.00 H new ATOM 0 HE3 LYS A 23 3.806 1.034 2.063 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 1.971 2.547 1.630 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 3.077 3.266 2.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 3.042 3.740 1.069 1.00 0.00 H new ATOM 357 N GLU A 24 7.950 -2.501 3.471 1.00 0.00 N ATOM 358 CA GLU A 24 8.639 -3.343 4.485 1.00 0.00 C ATOM 359 C GLU A 24 9.998 -3.965 3.988 1.00 0.00 C ATOM 360 O GLU A 24 10.946 -4.020 4.773 1.00 0.00 O ATOM 361 CB GLU A 24 7.643 -4.429 4.989 1.00 0.00 C ATOM 362 CG GLU A 24 7.203 -5.552 4.013 1.00 0.00 C ATOM 363 CD GLU A 24 6.152 -6.494 4.592 1.00 0.00 C ATOM 364 OE1 GLU A 24 6.419 -7.523 5.203 1.00 0.00 O ATOM 365 OE2 GLU A 24 4.882 -6.067 4.351 1.00 0.00 O ATOM 0 H GLU A 24 7.051 -2.874 3.166 1.00 0.00 H new ATOM 0 HA GLU A 24 8.934 -2.697 5.312 1.00 0.00 H new ATOM 0 HB2 GLU A 24 8.089 -4.906 5.861 1.00 0.00 H new ATOM 0 HB3 GLU A 24 6.743 -3.918 5.331 1.00 0.00 H new ATOM 0 HG2 GLU A 24 6.809 -5.097 3.104 1.00 0.00 H new ATOM 0 HG3 GLU A 24 8.079 -6.133 3.724 1.00 0.00 H new ATOM 373 N ALA A 25 10.130 -4.365 2.702 1.00 0.00 N ATOM 374 CA ALA A 25 11.429 -4.690 2.077 1.00 0.00 C ATOM 375 C ALA A 25 12.416 -3.471 2.011 1.00 0.00 C ATOM 376 O ALA A 25 13.506 -3.561 2.579 1.00 0.00 O ATOM 377 CB ALA A 25 11.111 -5.262 0.679 1.00 0.00 C ATOM 0 H ALA A 25 9.337 -4.471 2.070 1.00 0.00 H new ATOM 0 HA ALA A 25 11.961 -5.419 2.688 1.00 0.00 H new ATOM 0 HB1 ALA A 25 12.040 -5.520 0.171 1.00 0.00 H new ATOM 0 HB2 ALA A 25 10.494 -6.155 0.783 1.00 0.00 H new ATOM 0 HB3 ALA A 25 10.573 -4.516 0.094 1.00 0.00 H new ATOM 383 N TYR A 26 12.036 -2.324 1.406 1.00 0.00 N ATOM 384 CA TYR A 26 12.867 -1.088 1.372 1.00 0.00 C ATOM 385 C TYR A 26 13.239 -0.497 2.776 1.00 0.00 C ATOM 386 O TYR A 26 14.354 -0.001 2.923 1.00 0.00 O ATOM 387 CB TYR A 26 12.104 0.003 0.553 1.00 0.00 C ATOM 388 CG TYR A 26 11.647 -0.239 -0.907 1.00 0.00 C ATOM 389 CD1 TYR A 26 12.214 -1.216 -1.735 1.00 0.00 C ATOM 390 CD2 TYR A 26 10.614 0.559 -1.414 1.00 0.00 C ATOM 391 CE1 TYR A 26 11.745 -1.405 -3.033 1.00 0.00 C ATOM 392 CE2 TYR A 26 10.148 0.373 -2.714 1.00 0.00 C ATOM 393 CZ TYR A 26 10.714 -0.609 -3.521 1.00 0.00 C ATOM 394 OH TYR A 26 10.240 -0.797 -4.791 1.00 0.00 O ATOM 0 H TYR A 26 11.142 -2.223 0.924 1.00 0.00 H new ATOM 0 HA TYR A 26 13.812 -1.375 0.911 1.00 0.00 H new ATOM 0 HB2 TYR A 26 11.211 0.258 1.124 1.00 0.00 H new ATOM 0 HB3 TYR A 26 12.739 0.889 0.541 1.00 0.00 H new ATOM 0 HD1 TYR A 26 13.022 -1.829 -1.364 1.00 0.00 H new ATOM 0 HD2 TYR A 26 10.175 1.325 -0.792 1.00 0.00 H new ATOM 0 HE1 TYR A 26 12.181 -2.169 -3.660 1.00 0.00 H new ATOM 0 HE2 TYR A 26 9.348 0.991 -3.095 1.00 0.00 H new ATOM 0 HH TYR A 26 9.520 -0.157 -4.969 1.00 0.00 H new ATOM 404 N ARG A 27 12.367 -0.566 3.803 1.00 0.00 N ATOM 405 CA ARG A 27 12.758 -0.275 5.212 1.00 0.00 C ATOM 406 C ARG A 27 13.702 -1.334 5.885 1.00 0.00 C ATOM 407 O ARG A 27 14.452 -0.949 6.786 1.00 0.00 O ATOM 408 CB ARG A 27 11.429 -0.093 5.998 1.00 0.00 C ATOM 409 CG ARG A 27 11.549 0.550 7.406 1.00 0.00 C ATOM 410 CD ARG A 27 12.170 1.964 7.469 1.00 0.00 C ATOM 411 NE ARG A 27 11.330 2.981 6.774 1.00 0.00 N ATOM 412 CZ ARG A 27 11.587 3.552 5.594 1.00 0.00 C ATOM 413 NH1 ARG A 27 12.667 3.336 4.883 1.00 0.00 N ATOM 414 NH2 ARG A 27 10.706 4.383 5.117 1.00 0.00 N ATOM 0 H ARG A 27 11.386 -0.820 3.690 1.00 0.00 H new ATOM 0 HA ARG A 27 13.374 0.624 5.225 1.00 0.00 H new ATOM 0 HB2 ARG A 27 10.757 0.520 5.397 1.00 0.00 H new ATOM 0 HB3 ARG A 27 10.958 -1.070 6.106 1.00 0.00 H new ATOM 0 HG2 ARG A 27 10.553 0.595 7.846 1.00 0.00 H new ATOM 0 HG3 ARG A 27 12.145 -0.112 8.034 1.00 0.00 H new ATOM 0 HD2 ARG A 27 12.301 2.255 8.511 1.00 0.00 H new ATOM 0 HD3 ARG A 27 13.161 1.944 7.016 1.00 0.00 H new ATOM 0 HE ARG A 27 10.474 3.270 7.247 1.00 0.00 H new ATOM 0 HH11 ARG A 27 13.382 2.693 5.224 1.00 0.00 H new ATOM 0 HH12 ARG A 27 12.792 3.811 3.989 1.00 0.00 H new ATOM 0 HH21 ARG A 27 9.853 4.579 5.642 1.00 0.00 H new ATOM 0 HH22 ARG A 27 10.868 4.838 4.219 1.00 0.00 H new ATOM 428 N ARG A 28 13.744 -2.613 5.451 1.00 0.00 N ATOM 429 CA ARG A 28 14.827 -3.556 5.816 1.00 0.00 C ATOM 430 C ARG A 28 16.261 -3.149 5.302 1.00 0.00 C ATOM 431 O ARG A 28 17.245 -3.461 5.979 1.00 0.00 O ATOM 432 CB ARG A 28 14.389 -4.952 5.275 1.00 0.00 C ATOM 433 CG ARG A 28 15.360 -6.138 5.516 1.00 0.00 C ATOM 434 CD ARG A 28 15.711 -6.398 6.998 1.00 0.00 C ATOM 435 NE ARG A 28 16.820 -7.384 7.125 1.00 0.00 N ATOM 436 CZ ARG A 28 18.124 -7.093 7.080 1.00 0.00 C ATOM 437 NH1 ARG A 28 18.605 -5.895 6.836 1.00 0.00 N ATOM 438 NH2 ARG A 28 18.973 -8.059 7.284 1.00 0.00 N ATOM 0 H ARG A 28 13.034 -3.020 4.842 1.00 0.00 H new ATOM 0 HA ARG A 28 14.948 -3.556 6.899 1.00 0.00 H new ATOM 0 HB2 ARG A 28 13.429 -5.204 5.725 1.00 0.00 H new ATOM 0 HB3 ARG A 28 14.224 -4.862 4.201 1.00 0.00 H new ATOM 0 HG2 ARG A 28 14.917 -7.042 5.098 1.00 0.00 H new ATOM 0 HG3 ARG A 28 16.282 -5.951 4.966 1.00 0.00 H new ATOM 0 HD2 ARG A 28 15.997 -5.461 7.476 1.00 0.00 H new ATOM 0 HD3 ARG A 28 14.830 -6.768 7.523 1.00 0.00 H new ATOM 0 HE ARG A 28 16.563 -8.362 7.257 1.00 0.00 H new ATOM 0 HH11 ARG A 28 17.970 -5.115 6.666 1.00 0.00 H new ATOM 0 HH12 ARG A 28 19.614 -5.745 6.817 1.00 0.00 H new ATOM 0 HH21 ARG A 28 18.636 -9.003 7.471 1.00 0.00 H new ATOM 0 HH22 ARG A 28 19.975 -7.871 7.257 1.00 0.00 H new ATOM 452 N TYR A 29 16.377 -2.495 4.133 1.00 0.00 N ATOM 453 CA TYR A 29 17.659 -1.948 3.600 1.00 0.00 C ATOM 454 C TYR A 29 17.629 -0.388 3.364 1.00 0.00 C ATOM 455 O TYR A 29 18.253 0.116 2.425 1.00 0.00 O ATOM 456 CB TYR A 29 18.012 -2.763 2.308 1.00 0.00 C ATOM 457 CG TYR A 29 16.943 -3.138 1.261 1.00 0.00 C ATOM 458 CD1 TYR A 29 16.585 -2.243 0.250 1.00 0.00 C ATOM 459 CD2 TYR A 29 16.345 -4.403 1.305 1.00 0.00 C ATOM 460 CE1 TYR A 29 15.645 -2.612 -0.709 1.00 0.00 C ATOM 461 CE2 TYR A 29 15.397 -4.765 0.352 1.00 0.00 C ATOM 462 CZ TYR A 29 15.051 -3.871 -0.659 1.00 0.00 C ATOM 463 OH TYR A 29 14.109 -4.218 -1.590 1.00 0.00 O ATOM 0 H TYR A 29 15.582 -2.324 3.518 1.00 0.00 H new ATOM 0 HA TYR A 29 18.447 -2.071 4.343 1.00 0.00 H new ATOM 0 HB2 TYR A 29 18.783 -2.200 1.782 1.00 0.00 H new ATOM 0 HB3 TYR A 29 18.468 -3.696 2.640 1.00 0.00 H new ATOM 0 HD1 TYR A 29 17.038 -1.263 0.212 1.00 0.00 H new ATOM 0 HD2 TYR A 29 16.620 -5.101 2.082 1.00 0.00 H new ATOM 0 HE1 TYR A 29 15.376 -1.920 -1.494 1.00 0.00 H new ATOM 0 HE2 TYR A 29 14.930 -5.738 0.396 1.00 0.00 H new ATOM 0 HH TYR A 29 13.795 -5.130 -1.414 1.00 0.00 H new ATOM 473 N THR A 30 16.998 0.408 4.253 1.00 0.00 N ATOM 474 CA THR A 30 17.135 1.899 4.299 1.00 0.00 C ATOM 475 C THR A 30 16.449 2.368 5.644 1.00 0.00 C ATOM 476 O THR A 30 15.217 2.274 5.754 1.00 0.00 O ATOM 477 CB THR A 30 16.474 2.653 3.103 1.00 0.00 C ATOM 478 OG1 THR A 30 16.969 2.184 1.853 1.00 0.00 O ATOM 479 CG2 THR A 30 16.740 4.169 3.093 1.00 0.00 C ATOM 0 H THR A 30 16.371 0.041 4.970 1.00 0.00 H new ATOM 0 HA THR A 30 18.196 2.140 4.239 1.00 0.00 H new ATOM 0 HB THR A 30 15.410 2.459 3.236 1.00 0.00 H new ATOM 0 HG1 THR A 30 17.757 1.621 2.004 1.00 0.00 H new ATOM 0 HG21 THR A 30 16.247 4.619 2.231 1.00 0.00 H new ATOM 0 HG22 THR A 30 16.348 4.613 4.008 1.00 0.00 H new ATOM 0 HG23 THR A 30 17.813 4.350 3.032 1.00 0.00 H new ATOM 487 N PRO A 31 17.166 2.917 6.664 1.00 0.00 N ATOM 488 CA PRO A 31 16.563 3.310 7.971 1.00 0.00 C ATOM 489 C PRO A 31 15.933 4.748 7.992 1.00 0.00 C ATOM 490 O PRO A 31 16.418 5.656 8.670 1.00 0.00 O ATOM 491 CB PRO A 31 17.785 3.119 8.894 1.00 0.00 C ATOM 492 CG PRO A 31 18.993 3.519 8.039 1.00 0.00 C ATOM 493 CD PRO A 31 18.632 3.032 6.635 1.00 0.00 C ATOM 0 HA PRO A 31 15.688 2.728 8.262 1.00 0.00 H new ATOM 0 HB2 PRO A 31 17.708 3.742 9.785 1.00 0.00 H new ATOM 0 HB3 PRO A 31 17.866 2.086 9.233 1.00 0.00 H new ATOM 0 HG2 PRO A 31 19.156 4.597 8.058 1.00 0.00 H new ATOM 0 HG3 PRO A 31 19.909 3.052 8.400 1.00 0.00 H new ATOM 0 HD2 PRO A 31 18.962 3.736 5.871 1.00 0.00 H new ATOM 0 HD3 PRO A 31 19.103 2.075 6.411 1.00 0.00 H new ATOM 501 N TYR A 32 14.828 4.928 7.239 1.00 0.00 N ATOM 502 CA TYR A 32 14.103 6.231 7.050 1.00 0.00 C ATOM 503 C TYR A 32 15.015 7.286 6.349 1.00 0.00 C ATOM 504 O TYR A 32 15.571 8.229 6.908 1.00 0.00 O ATOM 505 CB TYR A 32 13.515 6.772 8.394 1.00 0.00 C ATOM 506 CG TYR A 32 12.392 5.925 9.019 1.00 0.00 C ATOM 507 CD1 TYR A 32 11.067 6.079 8.593 1.00 0.00 C ATOM 508 CD2 TYR A 32 12.686 4.994 10.021 1.00 0.00 C ATOM 509 CE1 TYR A 32 10.055 5.300 9.153 1.00 0.00 C ATOM 510 CE2 TYR A 32 11.673 4.220 10.582 1.00 0.00 C ATOM 511 CZ TYR A 32 10.360 4.368 10.141 1.00 0.00 C ATOM 512 OH TYR A 32 9.363 3.595 10.671 1.00 0.00 O ATOM 513 OXT TYR A 32 15.121 7.064 5.007 1.00 0.00 O ATOM 0 H TYR A 32 14.393 4.161 6.727 1.00 0.00 H new ATOM 0 HA TYR A 32 13.255 6.041 6.392 1.00 0.00 H new ATOM 0 HB2 TYR A 32 14.327 6.856 9.117 1.00 0.00 H new ATOM 0 HB3 TYR A 32 13.134 7.779 8.224 1.00 0.00 H new ATOM 0 HD1 TYR A 32 10.828 6.803 7.828 1.00 0.00 H new ATOM 0 HD2 TYR A 32 13.704 4.875 10.361 1.00 0.00 H new ATOM 0 HE1 TYR A 32 9.035 5.420 8.820 1.00 0.00 H new ATOM 0 HE2 TYR A 32 11.905 3.506 11.358 1.00 0.00 H new ATOM 0 HH TYR A 32 9.739 2.994 11.348 1.00 0.00 H new TER 523 TYR A 32