USER MOD reduce.3.24.130724 H: found=0, std=0, add=379, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 381 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 6 GLN :FLIP amide:sc= -1.88 F(o=-7.3!,f=-6) USER MOD Set 1.2: A 41 ASN :FLIP amide:sc= -4.15! C(o=-8.8!,f=-6!) USER MOD Set 2.1: A 26 GLN :FLIP amide:sc= 0.14 F(o=-1.8!,f=-0.6) USER MOD Set 2.2: A 29 SER OG : rot 59:sc= -0.745 USER MOD Set 3.1: A 24 GLN : amide:sc= -3.7! X(o=-3.2!,f=-2.8) USER MOD Set 3.2: A 36 THR OG1 : rot 180:sc= 0.5 USER MOD Set 4.1: A 11 THR OG1 : rot 78:sc=-0.00464 USER MOD Set 4.2: A 18 LYS NZ :NH3+ 179:sc= 0.403 (180deg=-0.162) USER MOD Set 5.1: A 5 THR OG1 : rot -150:sc= 0.204 USER MOD Set 5.2: A 21 THR OG1 : rot 100:sc= 1.61 USER MOD Single : A 1 LYS N :NH3+ -172:sc= -0.0132 (180deg=-0.0789) USER MOD Single : A 1 LYS NZ :NH3+ 165:sc= -0.0111 (180deg=-0.147) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 132:sc= -0.872 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0205) USER MOD Single : A 17 LYS NZ :NH3+ 150:sc= -0.237 (180deg=-1.04) USER MOD Single : A 19 ASN : amide:sc= -3.12! C(o=-3.1!,f=-6.3!) USER MOD Single : A 20 CYS SG : rot 118:sc= -0.547 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.0659 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 MET CE :methyl -135:sc= 0 (180deg=-0.00675) USER MOD Single : A 35 THR OG1 : rot 104:sc= 0.466 USER MOD Single : A 45 ASN : amide:sc= -2.21! C(o=-2.2!,f=-2.3!) USER MOD Single : A 48 LYS NZ :NH3+ -166:sc= -0.0124 (180deg=-0.242) USER MOD Single : A 50 CYS SG : rot 180:sc= -0.0946 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 6.830 -12.626 -2.545 1.00 0.00 N ATOM 2 CA LYS A 1 7.625 -11.477 -3.063 1.00 0.00 C ATOM 3 C LYS A 1 6.817 -10.619 -4.049 1.00 0.00 C ATOM 4 O LYS A 1 7.034 -9.427 -4.124 1.00 0.00 O ATOM 5 CB LYS A 1 8.914 -11.985 -3.758 1.00 0.00 C ATOM 6 CG LYS A 1 9.805 -10.756 -4.151 1.00 0.00 C ATOM 7 CD LYS A 1 9.805 -10.567 -5.683 1.00 0.00 C ATOM 8 CE LYS A 1 10.441 -9.205 -6.064 1.00 0.00 C ATOM 9 NZ LYS A 1 11.737 -8.970 -5.356 1.00 0.00 N ATOM 0 H1 LYS A 1 7.359 -13.100 -1.785 1.00 0.00 H new ATOM 0 H2 LYS A 1 5.923 -12.280 -2.172 1.00 0.00 H new ATOM 0 H3 LYS A 1 6.653 -13.301 -3.316 1.00 0.00 H new ATOM 0 HA LYS A 1 7.887 -10.854 -2.208 1.00 0.00 H new ATOM 0 HB2 LYS A 1 9.463 -12.650 -3.091 1.00 0.00 H new ATOM 0 HB3 LYS A 1 8.659 -12.564 -4.646 1.00 0.00 H new ATOM 0 HG2 LYS A 1 9.429 -9.855 -3.666 1.00 0.00 H new ATOM 0 HG3 LYS A 1 10.824 -10.908 -3.796 1.00 0.00 H new ATOM 0 HD2 LYS A 1 10.359 -11.378 -6.155 1.00 0.00 H new ATOM 0 HD3 LYS A 1 8.784 -10.616 -6.061 1.00 0.00 H new ATOM 0 HE2 LYS A 1 10.606 -9.171 -7.141 1.00 0.00 H new ATOM 0 HE3 LYS A 1 9.746 -8.401 -5.823 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 12.248 -8.190 -5.816 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 11.550 -8.724 -4.363 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 12.316 -9.833 -5.396 1.00 0.00 H new ATOM 25 N THR A 2 5.916 -11.234 -4.776 1.00 0.00 N ATOM 26 CA THR A 2 5.079 -10.474 -5.769 1.00 0.00 C ATOM 27 C THR A 2 3.668 -10.268 -5.185 1.00 0.00 C ATOM 28 O THR A 2 3.243 -11.048 -4.353 1.00 0.00 O ATOM 29 CB THR A 2 5.012 -11.302 -7.077 1.00 0.00 C ATOM 30 OG1 THR A 2 6.365 -11.598 -7.412 1.00 0.00 O ATOM 31 CG2 THR A 2 4.535 -10.444 -8.267 1.00 0.00 C ATOM 0 H THR A 2 5.720 -12.234 -4.727 1.00 0.00 H new ATOM 0 HA THR A 2 5.514 -9.497 -5.979 1.00 0.00 H new ATOM 0 HB THR A 2 4.352 -12.155 -6.920 1.00 0.00 H new ATOM 0 HG1 THR A 2 6.390 -12.126 -8.237 1.00 0.00 H new ATOM 0 HG21 THR A 2 4.500 -11.058 -9.167 1.00 0.00 H new ATOM 0 HG22 THR A 2 3.540 -10.051 -8.057 1.00 0.00 H new ATOM 0 HG23 THR A 2 5.227 -9.616 -8.419 1.00 0.00 H new ATOM 39 N GLY A 3 2.984 -9.233 -5.627 1.00 0.00 N ATOM 40 CA GLY A 3 1.602 -8.959 -5.106 1.00 0.00 C ATOM 41 C GLY A 3 0.568 -8.633 -6.195 1.00 0.00 C ATOM 42 O GLY A 3 -0.070 -9.523 -6.724 1.00 0.00 O ATOM 0 H GLY A 3 3.322 -8.569 -6.323 1.00 0.00 H new ATOM 0 HA2 GLY A 3 1.259 -9.828 -4.545 1.00 0.00 H new ATOM 0 HA3 GLY A 3 1.649 -8.125 -4.405 1.00 0.00 H new ATOM 46 N GLY A 4 0.443 -7.359 -6.481 1.00 0.00 N ATOM 47 CA GLY A 4 -0.510 -6.840 -7.513 1.00 0.00 C ATOM 48 C GLY A 4 0.316 -6.136 -8.581 1.00 0.00 C ATOM 49 O GLY A 4 0.139 -6.330 -9.768 1.00 0.00 O ATOM 0 H GLY A 4 0.986 -6.628 -6.021 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.086 -7.656 -7.949 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.225 -6.150 -7.064 1.00 0.00 H new ATOM 53 N THR A 5 1.199 -5.326 -8.066 1.00 0.00 N ATOM 54 CA THR A 5 2.150 -4.515 -8.877 1.00 0.00 C ATOM 55 C THR A 5 3.542 -4.923 -8.371 1.00 0.00 C ATOM 56 O THR A 5 4.414 -5.323 -9.114 1.00 0.00 O ATOM 57 CB THR A 5 1.893 -2.973 -8.643 1.00 0.00 C ATOM 58 OG1 THR A 5 1.869 -2.693 -7.241 1.00 0.00 O ATOM 59 CG2 THR A 5 0.499 -2.553 -9.119 1.00 0.00 C ATOM 0 H THR A 5 1.303 -5.188 -7.061 1.00 0.00 H new ATOM 0 HA THR A 5 2.040 -4.689 -9.947 1.00 0.00 H new ATOM 0 HB THR A 5 2.683 -2.450 -9.182 1.00 0.00 H new ATOM 0 HG1 THR A 5 1.270 -1.937 -7.069 1.00 0.00 H new ATOM 0 HG21 THR A 5 0.360 -1.487 -8.941 1.00 0.00 H new ATOM 0 HG22 THR A 5 0.401 -2.759 -10.185 1.00 0.00 H new ATOM 0 HG23 THR A 5 -0.257 -3.114 -8.570 1.00 0.00 H new ATOM 67 N GLN A 6 3.643 -4.778 -7.077 1.00 0.00 N ATOM 68 CA GLN A 6 4.817 -5.063 -6.205 1.00 0.00 C ATOM 69 C GLN A 6 5.626 -3.804 -6.369 1.00 0.00 C ATOM 70 O GLN A 6 6.142 -3.517 -7.433 1.00 0.00 O ATOM 71 CB GLN A 6 5.613 -6.316 -6.669 1.00 0.00 C ATOM 72 CG GLN A 6 6.682 -6.594 -5.572 1.00 0.00 C ATOM 73 CD GLN A 6 6.057 -6.790 -4.168 1.00 0.00 C ATOM 74 OE1 GLN A 6 4.816 -7.183 -4.042 1.00 0.00 O flip ATOM 75 NE2 GLN A 6 6.707 -6.589 -3.161 1.00 0.00 N flip ATOM 0 H GLN A 6 2.854 -4.429 -6.532 1.00 0.00 H new ATOM 0 HA GLN A 6 4.546 -5.293 -5.175 1.00 0.00 H new ATOM 0 HB2 GLN A 6 4.950 -7.173 -6.791 1.00 0.00 H new ATOM 0 HB3 GLN A 6 6.086 -6.139 -7.635 1.00 0.00 H new ATOM 0 HG2 GLN A 6 7.250 -7.485 -5.841 1.00 0.00 H new ATOM 0 HG3 GLN A 6 7.388 -5.764 -5.539 1.00 0.00 H new ATOM 0 HE21 GLN A 6 7.677 -6.282 -3.233 1.00 0.00 H new ATOM 0 HE22 GLN A 6 6.283 -6.727 -2.244 1.00 0.00 H new ATOM 84 N THR A 7 5.697 -3.098 -5.276 1.00 0.00 N ATOM 85 CA THR A 7 6.431 -1.813 -5.260 1.00 0.00 C ATOM 86 C THR A 7 7.610 -1.708 -4.296 1.00 0.00 C ATOM 87 O THR A 7 8.557 -1.012 -4.603 1.00 0.00 O ATOM 88 CB THR A 7 5.352 -0.764 -4.975 1.00 0.00 C ATOM 89 OG1 THR A 7 5.977 0.497 -5.115 1.00 0.00 O ATOM 90 CG2 THR A 7 4.857 -0.838 -3.507 1.00 0.00 C ATOM 0 H THR A 7 5.272 -3.363 -4.387 1.00 0.00 H new ATOM 0 HA THR A 7 6.938 -1.677 -6.215 1.00 0.00 H new ATOM 0 HB THR A 7 4.510 -0.926 -5.648 1.00 0.00 H new ATOM 0 HG1 THR A 7 5.419 1.078 -5.673 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.092 -0.079 -3.342 1.00 0.00 H new ATOM 0 HG22 THR A 7 4.436 -1.825 -3.314 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.694 -0.662 -2.831 1.00 0.00 H new ATOM 98 N ASP A 8 7.542 -2.387 -3.177 1.00 0.00 N ATOM 99 CA ASP A 8 8.670 -2.310 -2.179 1.00 0.00 C ATOM 100 C ASP A 8 8.963 -0.800 -1.898 1.00 0.00 C ATOM 101 O ASP A 8 10.052 -0.297 -2.098 1.00 0.00 O ATOM 102 CB ASP A 8 9.897 -3.035 -2.800 1.00 0.00 C ATOM 103 CG ASP A 8 10.913 -3.427 -1.709 1.00 0.00 C ATOM 104 OD1 ASP A 8 11.398 -2.530 -1.037 1.00 0.00 O ATOM 105 OD2 ASP A 8 11.151 -4.620 -1.610 1.00 0.00 O ATOM 0 H ASP A 8 6.764 -2.988 -2.907 1.00 0.00 H new ATOM 0 HA ASP A 8 8.424 -2.791 -1.232 1.00 0.00 H new ATOM 0 HB2 ASP A 8 9.567 -3.927 -3.333 1.00 0.00 H new ATOM 0 HB3 ASP A 8 10.376 -2.385 -3.533 1.00 0.00 H new ATOM 110 N LEU A 9 7.929 -0.141 -1.439 1.00 0.00 N ATOM 111 CA LEU A 9 7.912 1.313 -1.089 1.00 0.00 C ATOM 112 C LEU A 9 7.441 1.445 0.364 1.00 0.00 C ATOM 113 O LEU A 9 7.841 2.337 1.086 1.00 0.00 O ATOM 114 CB LEU A 9 6.901 2.063 -2.018 1.00 0.00 C ATOM 115 CG LEU A 9 7.507 2.945 -3.139 1.00 0.00 C ATOM 116 CD1 LEU A 9 8.509 2.157 -4.011 1.00 0.00 C ATOM 117 CD2 LEU A 9 6.317 3.436 -4.028 1.00 0.00 C ATOM 0 H LEU A 9 7.028 -0.592 -1.282 1.00 0.00 H new ATOM 0 HA LEU A 9 8.906 1.742 -1.216 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.251 1.321 -2.483 1.00 0.00 H new ATOM 0 HB3 LEU A 9 6.269 2.694 -1.393 1.00 0.00 H new ATOM 0 HG LEU A 9 8.053 3.777 -2.694 1.00 0.00 H new ATOM 0 HD11 LEU A 9 8.911 2.811 -4.785 1.00 0.00 H new ATOM 0 HD12 LEU A 9 9.324 1.790 -3.387 1.00 0.00 H new ATOM 0 HD13 LEU A 9 8.000 1.313 -4.477 1.00 0.00 H new ATOM 0 HD21 LEU A 9 6.699 4.063 -4.833 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.800 2.575 -4.452 1.00 0.00 H new ATOM 0 HD23 LEU A 9 5.621 4.012 -3.418 1.00 0.00 H new ATOM 129 N PHE A 10 6.592 0.513 0.715 1.00 0.00 N ATOM 130 CA PHE A 10 5.972 0.441 2.071 1.00 0.00 C ATOM 131 C PHE A 10 6.226 -0.842 2.872 1.00 0.00 C ATOM 132 O PHE A 10 6.457 -1.896 2.310 1.00 0.00 O ATOM 133 CB PHE A 10 4.508 0.667 1.797 1.00 0.00 C ATOM 134 CG PHE A 10 4.346 2.065 1.187 1.00 0.00 C ATOM 135 CD1 PHE A 10 4.704 3.189 1.915 1.00 0.00 C ATOM 136 CD2 PHE A 10 3.865 2.217 -0.098 1.00 0.00 C ATOM 137 CE1 PHE A 10 4.584 4.442 1.362 1.00 0.00 C ATOM 138 CE2 PHE A 10 3.747 3.475 -0.648 1.00 0.00 C ATOM 139 CZ PHE A 10 4.106 4.588 0.081 1.00 0.00 C ATOM 0 H PHE A 10 6.292 -0.233 0.087 1.00 0.00 H new ATOM 0 HA PHE A 10 6.425 1.181 2.730 1.00 0.00 H new ATOM 0 HB2 PHE A 10 4.127 -0.092 1.114 1.00 0.00 H new ATOM 0 HB3 PHE A 10 3.931 0.585 2.718 1.00 0.00 H new ATOM 0 HD1 PHE A 10 5.079 3.080 2.922 1.00 0.00 H new ATOM 0 HD2 PHE A 10 3.581 1.348 -0.673 1.00 0.00 H new ATOM 0 HE1 PHE A 10 4.866 5.313 1.935 1.00 0.00 H new ATOM 0 HE2 PHE A 10 3.372 3.589 -1.654 1.00 0.00 H new ATOM 0 HZ PHE A 10 4.012 5.573 -0.353 1.00 0.00 H new ATOM 149 N THR A 11 6.166 -0.678 4.173 1.00 0.00 N ATOM 150 CA THR A 11 6.375 -1.803 5.124 1.00 0.00 C ATOM 151 C THR A 11 4.997 -2.153 5.705 1.00 0.00 C ATOM 152 O THR A 11 4.069 -1.373 5.639 1.00 0.00 O ATOM 153 CB THR A 11 7.314 -1.361 6.274 1.00 0.00 C ATOM 154 OG1 THR A 11 8.600 -1.264 5.683 1.00 0.00 O ATOM 155 CG2 THR A 11 7.424 -2.411 7.432 1.00 0.00 C ATOM 0 H THR A 11 5.975 0.218 4.622 1.00 0.00 H new ATOM 0 HA THR A 11 6.828 -2.656 4.619 1.00 0.00 H new ATOM 0 HB THR A 11 6.929 -0.439 6.710 1.00 0.00 H new ATOM 0 HG1 THR A 11 8.663 -0.430 5.173 1.00 0.00 H new ATOM 0 HG21 THR A 11 8.098 -2.034 8.202 1.00 0.00 H new ATOM 0 HG22 THR A 11 6.438 -2.581 7.864 1.00 0.00 H new ATOM 0 HG23 THR A 11 7.813 -3.349 7.037 1.00 0.00 H new ATOM 163 N CYS A 12 4.930 -3.324 6.268 1.00 0.00 N ATOM 164 CA CYS A 12 3.689 -3.836 6.891 1.00 0.00 C ATOM 165 C CYS A 12 3.852 -3.587 8.387 1.00 0.00 C ATOM 166 O CYS A 12 4.903 -3.818 8.956 1.00 0.00 O ATOM 167 CB CYS A 12 3.566 -5.315 6.650 1.00 0.00 C ATOM 168 SG CYS A 12 2.425 -6.160 7.768 1.00 0.00 S ATOM 0 H CYS A 12 5.718 -3.969 6.322 1.00 0.00 H new ATOM 0 HA CYS A 12 2.804 -3.350 6.481 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.237 -5.478 5.624 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.552 -5.770 6.745 1.00 0.00 H new ATOM 173 N GLY A 13 2.787 -3.134 8.981 1.00 0.00 N ATOM 174 CA GLY A 13 2.815 -2.842 10.447 1.00 0.00 C ATOM 175 C GLY A 13 2.596 -4.114 11.274 1.00 0.00 C ATOM 176 O GLY A 13 2.162 -4.051 12.408 1.00 0.00 O ATOM 0 H GLY A 13 1.896 -2.952 8.519 1.00 0.00 H new ATOM 0 HA2 GLY A 13 3.773 -2.394 10.712 1.00 0.00 H new ATOM 0 HA3 GLY A 13 2.043 -2.111 10.689 1.00 0.00 H new ATOM 180 N LYS A 14 2.912 -5.232 10.662 1.00 0.00 N ATOM 181 CA LYS A 14 2.771 -6.567 11.324 1.00 0.00 C ATOM 182 C LYS A 14 4.024 -7.446 11.179 1.00 0.00 C ATOM 183 O LYS A 14 4.624 -7.871 12.147 1.00 0.00 O ATOM 184 CB LYS A 14 1.593 -7.362 10.735 1.00 0.00 C ATOM 185 CG LYS A 14 0.263 -6.665 11.051 1.00 0.00 C ATOM 186 CD LYS A 14 -0.026 -6.592 12.561 1.00 0.00 C ATOM 187 CE LYS A 14 -0.205 -7.983 13.184 1.00 0.00 C ATOM 188 NZ LYS A 14 -0.571 -7.833 14.618 1.00 0.00 N ATOM 0 H LYS A 14 3.270 -5.274 9.708 1.00 0.00 H new ATOM 0 HA LYS A 14 2.607 -6.342 12.378 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.714 -7.456 9.656 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.587 -8.372 11.145 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.280 -5.656 10.639 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.548 -7.198 10.555 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.792 -6.074 13.061 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.927 -6.002 12.729 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.981 -8.535 12.654 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.716 -8.558 13.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.694 -8.773 15.045 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.184 -7.322 15.117 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.460 -7.299 14.695 1.00 0.00 H new ATOM 202 N CYS A 15 4.365 -7.676 9.937 1.00 0.00 N ATOM 203 CA CYS A 15 5.537 -8.498 9.542 1.00 0.00 C ATOM 204 C CYS A 15 6.851 -7.709 9.626 1.00 0.00 C ATOM 205 O CYS A 15 7.912 -8.295 9.729 1.00 0.00 O ATOM 206 CB CYS A 15 5.283 -8.965 8.113 1.00 0.00 C ATOM 207 SG CYS A 15 3.670 -9.677 7.710 1.00 0.00 S ATOM 0 H CYS A 15 3.845 -7.304 9.142 1.00 0.00 H new ATOM 0 HA CYS A 15 5.647 -9.341 10.224 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.443 -8.113 7.453 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.043 -9.706 7.867 1.00 0.00 H new ATOM 212 N LYS A 16 6.709 -6.403 9.572 1.00 0.00 N ATOM 213 CA LYS A 16 7.833 -5.420 9.629 1.00 0.00 C ATOM 214 C LYS A 16 8.795 -5.669 8.439 1.00 0.00 C ATOM 215 O LYS A 16 9.998 -5.617 8.612 1.00 0.00 O ATOM 216 CB LYS A 16 8.591 -5.575 10.962 1.00 0.00 C ATOM 217 CG LYS A 16 7.668 -5.324 12.180 1.00 0.00 C ATOM 218 CD LYS A 16 8.511 -5.097 13.465 1.00 0.00 C ATOM 219 CE LYS A 16 9.475 -6.277 13.733 1.00 0.00 C ATOM 220 NZ LYS A 16 8.734 -7.557 13.937 1.00 0.00 N ATOM 0 H LYS A 16 5.796 -5.957 9.485 1.00 0.00 H new ATOM 0 HA LYS A 16 7.436 -4.407 9.564 1.00 0.00 H new ATOM 0 HB2 LYS A 16 9.013 -6.578 11.026 1.00 0.00 H new ATOM 0 HB3 LYS A 16 9.427 -4.876 10.989 1.00 0.00 H new ATOM 0 HG2 LYS A 16 7.038 -4.454 11.993 1.00 0.00 H new ATOM 0 HG3 LYS A 16 7.002 -6.176 12.321 1.00 0.00 H new ATOM 0 HD2 LYS A 16 9.083 -4.175 13.366 1.00 0.00 H new ATOM 0 HD3 LYS A 16 7.846 -4.970 14.319 1.00 0.00 H new ATOM 0 HE2 LYS A 16 10.162 -6.384 12.894 1.00 0.00 H new ATOM 0 HE3 LYS A 16 10.079 -6.061 14.614 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 9.408 -8.316 14.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 8.060 -7.447 14.721 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 8.218 -7.801 13.068 1.00 0.00 H new ATOM 234 N LYS A 17 8.258 -5.931 7.263 1.00 0.00 N ATOM 235 CA LYS A 17 9.135 -6.186 6.076 1.00 0.00 C ATOM 236 C LYS A 17 8.604 -5.300 4.953 1.00 0.00 C ATOM 237 O LYS A 17 7.562 -4.692 5.096 1.00 0.00 O ATOM 238 CB LYS A 17 9.078 -7.667 5.623 1.00 0.00 C ATOM 239 CG LYS A 17 8.798 -8.646 6.805 1.00 0.00 C ATOM 240 CD LYS A 17 9.457 -10.017 6.565 1.00 0.00 C ATOM 241 CE LYS A 17 10.902 -10.016 7.099 1.00 0.00 C ATOM 242 NZ LYS A 17 10.913 -9.757 8.572 1.00 0.00 N ATOM 0 H LYS A 17 7.256 -5.978 7.079 1.00 0.00 H new ATOM 0 HA LYS A 17 10.173 -5.967 6.328 1.00 0.00 H new ATOM 0 HB2 LYS A 17 8.300 -7.783 4.868 1.00 0.00 H new ATOM 0 HB3 LYS A 17 10.023 -7.935 5.150 1.00 0.00 H new ATOM 0 HG2 LYS A 17 9.175 -8.216 7.733 1.00 0.00 H new ATOM 0 HG3 LYS A 17 7.722 -8.774 6.927 1.00 0.00 H new ATOM 0 HD2 LYS A 17 8.879 -10.797 7.060 1.00 0.00 H new ATOM 0 HD3 LYS A 17 9.456 -10.247 5.500 1.00 0.00 H new ATOM 0 HE2 LYS A 17 11.375 -10.975 6.888 1.00 0.00 H new ATOM 0 HE3 LYS A 17 11.486 -9.253 6.585 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 11.732 -10.233 9.002 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 10.978 -8.733 8.744 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 10.037 -10.125 8.996 1.00 0.00 H new ATOM 256 N LYS A 18 9.336 -5.283 3.873 1.00 0.00 N ATOM 257 CA LYS A 18 8.940 -4.454 2.689 1.00 0.00 C ATOM 258 C LYS A 18 8.516 -5.361 1.537 1.00 0.00 C ATOM 259 O LYS A 18 9.097 -5.368 0.468 1.00 0.00 O ATOM 260 CB LYS A 18 10.144 -3.582 2.270 1.00 0.00 C ATOM 261 CG LYS A 18 10.626 -2.758 3.472 1.00 0.00 C ATOM 262 CD LYS A 18 11.663 -1.745 2.977 1.00 0.00 C ATOM 263 CE LYS A 18 12.261 -0.952 4.157 1.00 0.00 C ATOM 264 NZ LYS A 18 11.199 -0.250 4.938 1.00 0.00 N ATOM 0 H LYS A 18 10.200 -5.812 3.755 1.00 0.00 H new ATOM 0 HA LYS A 18 8.098 -3.813 2.949 1.00 0.00 H new ATOM 0 HB2 LYS A 18 10.952 -4.213 1.901 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.859 -2.919 1.453 1.00 0.00 H new ATOM 0 HG2 LYS A 18 9.787 -2.244 3.941 1.00 0.00 H new ATOM 0 HG3 LYS A 18 11.063 -3.410 4.228 1.00 0.00 H new ATOM 0 HD2 LYS A 18 12.458 -2.264 2.442 1.00 0.00 H new ATOM 0 HD3 LYS A 18 11.198 -1.058 2.270 1.00 0.00 H new ATOM 0 HE2 LYS A 18 12.808 -1.630 4.812 1.00 0.00 H new ATOM 0 HE3 LYS A 18 12.979 -0.223 3.781 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 11.633 0.260 5.734 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 10.705 0.426 4.322 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 10.519 -0.947 5.303 1.00 0.00 H new ATOM 278 N ASN A 19 7.486 -6.107 1.829 1.00 0.00 N ATOM 279 CA ASN A 19 6.917 -7.062 0.835 1.00 0.00 C ATOM 280 C ASN A 19 5.442 -6.708 0.648 1.00 0.00 C ATOM 281 O ASN A 19 4.537 -7.493 0.848 1.00 0.00 O ATOM 282 CB ASN A 19 7.131 -8.432 1.417 1.00 0.00 C ATOM 283 CG ASN A 19 6.839 -9.481 0.357 1.00 0.00 C ATOM 284 OD1 ASN A 19 7.579 -9.579 -0.594 1.00 0.00 O ATOM 285 ND2 ASN A 19 5.804 -10.273 0.456 1.00 0.00 N ATOM 0 H ASN A 19 7.007 -6.095 2.729 1.00 0.00 H new ATOM 0 HA ASN A 19 7.383 -7.021 -0.149 1.00 0.00 H new ATOM 0 HB2 ASN A 19 8.157 -8.533 1.771 1.00 0.00 H new ATOM 0 HB3 ASN A 19 6.480 -8.579 2.279 1.00 0.00 H new ATOM 0 HD21 ASN A 19 5.624 -10.970 -0.267 1.00 0.00 H new ATOM 0 HD22 ASN A 19 5.176 -10.195 1.256 1.00 0.00 H new ATOM 292 N CYS A 20 5.286 -5.478 0.247 1.00 0.00 N ATOM 293 CA CYS A 20 3.948 -4.881 -0.003 1.00 0.00 C ATOM 294 C CYS A 20 3.790 -4.422 -1.473 1.00 0.00 C ATOM 295 O CYS A 20 4.738 -4.184 -2.200 1.00 0.00 O ATOM 296 CB CYS A 20 3.805 -3.689 0.932 1.00 0.00 C ATOM 297 SG CYS A 20 4.162 -4.025 2.673 1.00 0.00 S ATOM 0 H CYS A 20 6.063 -4.839 0.076 1.00 0.00 H new ATOM 0 HA CYS A 20 3.174 -5.626 0.180 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.470 -2.897 0.588 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.787 -3.307 0.854 1.00 0.00 H new ATOM 0 HG CYS A 20 5.181 -3.312 3.052 1.00 0.00 H new ATOM 303 N THR A 21 2.544 -4.311 -1.831 1.00 0.00 N ATOM 304 CA THR A 21 2.127 -3.871 -3.214 1.00 0.00 C ATOM 305 C THR A 21 1.258 -2.609 -3.019 1.00 0.00 C ATOM 306 O THR A 21 0.634 -2.470 -1.983 1.00 0.00 O ATOM 307 CB THR A 21 1.306 -5.019 -3.889 1.00 0.00 C ATOM 308 OG1 THR A 21 1.885 -5.173 -5.168 1.00 0.00 O ATOM 309 CG2 THR A 21 -0.143 -4.675 -4.261 1.00 0.00 C ATOM 0 H THR A 21 1.761 -4.512 -1.208 1.00 0.00 H new ATOM 0 HA THR A 21 2.980 -3.652 -3.856 1.00 0.00 H new ATOM 0 HB THR A 21 1.315 -5.852 -3.186 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.497 -5.939 -5.160 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.616 -5.542 -4.721 1.00 0.00 H new ATOM 0 HG22 THR A 21 -0.693 -4.396 -3.362 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.150 -3.842 -4.964 1.00 0.00 H new ATOM 317 N TYR A 22 1.212 -1.730 -3.992 1.00 0.00 N ATOM 318 CA TYR A 22 0.367 -0.495 -3.817 1.00 0.00 C ATOM 319 C TYR A 22 -0.319 -0.077 -5.117 1.00 0.00 C ATOM 320 O TYR A 22 0.123 -0.400 -6.204 1.00 0.00 O ATOM 321 CB TYR A 22 1.252 0.690 -3.268 1.00 0.00 C ATOM 322 CG TYR A 22 2.117 1.474 -4.292 1.00 0.00 C ATOM 323 CD1 TYR A 22 2.658 0.925 -5.434 1.00 0.00 C ATOM 324 CD2 TYR A 22 2.371 2.807 -4.035 1.00 0.00 C ATOM 325 CE1 TYR A 22 3.430 1.682 -6.293 1.00 0.00 C ATOM 326 CE2 TYR A 22 3.142 3.563 -4.891 1.00 0.00 C ATOM 327 CZ TYR A 22 3.677 3.009 -6.026 1.00 0.00 C ATOM 328 OH TYR A 22 4.444 3.779 -6.876 1.00 0.00 O ATOM 0 H TYR A 22 1.708 -1.805 -4.880 1.00 0.00 H new ATOM 0 HA TYR A 22 -0.416 -0.733 -3.097 1.00 0.00 H new ATOM 0 HB2 TYR A 22 0.591 1.401 -2.772 1.00 0.00 H new ATOM 0 HB3 TYR A 22 1.917 0.287 -2.505 1.00 0.00 H new ATOM 0 HD1 TYR A 22 2.475 -0.115 -5.661 1.00 0.00 H new ATOM 0 HD2 TYR A 22 1.958 3.265 -3.148 1.00 0.00 H new ATOM 0 HE1 TYR A 22 3.843 1.229 -7.182 1.00 0.00 H new ATOM 0 HE2 TYR A 22 3.327 4.603 -4.666 1.00 0.00 H new ATOM 0 HH TYR A 22 4.507 4.691 -6.523 1.00 0.00 H new ATOM 338 N THR A 23 -1.392 0.642 -4.937 1.00 0.00 N ATOM 339 CA THR A 23 -2.189 1.151 -6.086 1.00 0.00 C ATOM 340 C THR A 23 -2.226 2.671 -5.892 1.00 0.00 C ATOM 341 O THR A 23 -2.319 3.169 -4.783 1.00 0.00 O ATOM 342 CB THR A 23 -3.603 0.488 -6.045 1.00 0.00 C ATOM 343 OG1 THR A 23 -4.297 1.034 -7.160 1.00 0.00 O ATOM 344 CG2 THR A 23 -4.427 0.873 -4.816 1.00 0.00 C ATOM 0 H THR A 23 -1.757 0.903 -4.021 1.00 0.00 H new ATOM 0 HA THR A 23 -1.772 0.913 -7.065 1.00 0.00 H new ATOM 0 HB THR A 23 -3.479 -0.595 -6.039 1.00 0.00 H new ATOM 0 HG1 THR A 23 -5.201 0.658 -7.199 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.396 0.375 -4.857 1.00 0.00 H new ATOM 0 HG22 THR A 23 -3.899 0.566 -3.913 1.00 0.00 H new ATOM 0 HG23 THR A 23 -4.575 1.953 -4.801 1.00 0.00 H new ATOM 352 N GLN A 24 -2.147 3.339 -7.011 1.00 0.00 N ATOM 353 CA GLN A 24 -2.151 4.833 -7.069 1.00 0.00 C ATOM 354 C GLN A 24 -3.387 5.240 -7.889 1.00 0.00 C ATOM 355 O GLN A 24 -3.289 5.490 -9.076 1.00 0.00 O ATOM 356 CB GLN A 24 -0.808 5.236 -7.737 1.00 0.00 C ATOM 357 CG GLN A 24 0.394 4.630 -6.931 1.00 0.00 C ATOM 358 CD GLN A 24 0.579 5.417 -5.635 1.00 0.00 C ATOM 359 OE1 GLN A 24 0.898 6.589 -5.640 1.00 0.00 O ATOM 360 NE2 GLN A 24 0.388 4.814 -4.497 1.00 0.00 N ATOM 0 H GLN A 24 -2.077 2.892 -7.925 1.00 0.00 H new ATOM 0 HA GLN A 24 -2.218 5.330 -6.101 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -0.783 4.879 -8.767 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -0.722 6.322 -7.773 1.00 0.00 H new ATOM 0 HG2 GLN A 24 0.205 3.580 -6.709 1.00 0.00 H new ATOM 0 HG3 GLN A 24 1.305 4.671 -7.528 1.00 0.00 H new ATOM 0 HE21 GLN A 24 0.120 3.830 -4.480 1.00 0.00 H new ATOM 0 HE22 GLN A 24 0.506 5.326 -3.623 1.00 0.00 H new ATOM 369 N VAL A 25 -4.513 5.290 -7.220 1.00 0.00 N ATOM 370 CA VAL A 25 -5.805 5.656 -7.879 1.00 0.00 C ATOM 371 C VAL A 25 -6.515 6.753 -7.064 1.00 0.00 C ATOM 372 O VAL A 25 -5.991 7.238 -6.080 1.00 0.00 O ATOM 373 CB VAL A 25 -6.609 4.298 -7.992 1.00 0.00 C ATOM 374 CG1 VAL A 25 -8.009 4.445 -8.631 1.00 0.00 C ATOM 375 CG2 VAL A 25 -5.804 3.304 -8.865 1.00 0.00 C ATOM 0 H VAL A 25 -4.592 5.088 -6.223 1.00 0.00 H new ATOM 0 HA VAL A 25 -5.688 6.088 -8.873 1.00 0.00 H new ATOM 0 HB VAL A 25 -6.747 3.946 -6.970 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -8.494 3.470 -8.672 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -8.613 5.126 -8.031 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -7.908 4.843 -9.641 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -6.352 2.365 -8.947 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.659 3.728 -9.859 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -4.834 3.118 -8.404 1.00 0.00 H new ATOM 385 N GLN A 26 -7.692 7.100 -7.519 1.00 0.00 N ATOM 386 CA GLN A 26 -8.548 8.146 -6.890 1.00 0.00 C ATOM 387 C GLN A 26 -9.784 7.453 -6.286 1.00 0.00 C ATOM 388 O GLN A 26 -10.089 6.308 -6.565 1.00 0.00 O ATOM 389 CB GLN A 26 -8.983 9.158 -7.984 1.00 0.00 C ATOM 390 CG GLN A 26 -9.436 10.494 -7.347 1.00 0.00 C ATOM 391 CD GLN A 26 -10.024 11.478 -8.382 1.00 0.00 C ATOM 392 OE1 GLN A 26 -10.823 12.430 -7.969 1.00 0.00 O flip ATOM 393 NE2 GLN A 26 -9.764 11.400 -9.566 1.00 0.00 N flip ATOM 0 H GLN A 26 -8.113 6.675 -8.345 1.00 0.00 H new ATOM 0 HA GLN A 26 -8.007 8.678 -6.108 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -8.154 9.339 -8.669 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -9.797 8.736 -8.573 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -10.183 10.291 -6.579 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -8.586 10.961 -6.849 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -9.143 10.665 -9.905 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -10.166 12.070 -10.222 1.00 0.00 H new ATOM 402 N THR A 27 -10.443 8.212 -5.463 1.00 0.00 N ATOM 403 CA THR A 27 -11.685 7.763 -4.759 1.00 0.00 C ATOM 404 C THR A 27 -12.831 8.585 -5.388 1.00 0.00 C ATOM 405 O THR A 27 -12.839 8.746 -6.592 1.00 0.00 O ATOM 406 CB THR A 27 -11.519 8.056 -3.243 1.00 0.00 C ATOM 407 OG1 THR A 27 -10.178 7.688 -2.939 1.00 0.00 O ATOM 408 CG2 THR A 27 -12.374 7.063 -2.424 1.00 0.00 C ATOM 0 H THR A 27 -10.164 9.167 -5.236 1.00 0.00 H new ATOM 0 HA THR A 27 -11.888 6.697 -4.862 1.00 0.00 H new ATOM 0 HB THR A 27 -11.786 9.089 -3.022 1.00 0.00 H new ATOM 0 HG1 THR A 27 -10.002 7.850 -1.989 1.00 0.00 H new ATOM 0 HG21 THR A 27 -12.255 7.271 -1.361 1.00 0.00 H new ATOM 0 HG22 THR A 27 -13.423 7.172 -2.700 1.00 0.00 H new ATOM 0 HG23 THR A 27 -12.048 6.044 -2.633 1.00 0.00 H new ATOM 416 N ARG A 28 -13.756 9.077 -4.599 1.00 0.00 N ATOM 417 CA ARG A 28 -14.900 9.886 -5.155 1.00 0.00 C ATOM 418 C ARG A 28 -14.753 11.340 -4.710 1.00 0.00 C ATOM 419 O ARG A 28 -15.644 12.007 -4.217 1.00 0.00 O ATOM 420 CB ARG A 28 -16.210 9.301 -4.644 1.00 0.00 C ATOM 421 CG ARG A 28 -16.226 9.272 -3.103 1.00 0.00 C ATOM 422 CD ARG A 28 -17.573 8.739 -2.582 1.00 0.00 C ATOM 423 NE ARG A 28 -18.606 9.810 -2.758 1.00 0.00 N ATOM 424 CZ ARG A 28 -19.777 9.545 -3.270 1.00 0.00 C ATOM 425 NH1 ARG A 28 -19.909 9.429 -4.561 1.00 0.00 N ATOM 426 NH2 ARG A 28 -20.789 9.404 -2.462 1.00 0.00 N ATOM 0 H ARG A 28 -13.772 8.955 -3.586 1.00 0.00 H new ATOM 0 HA ARG A 28 -14.894 9.852 -6.244 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -17.047 9.895 -5.011 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -16.340 8.291 -5.034 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -15.415 8.642 -2.738 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -16.051 10.275 -2.714 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -17.862 7.840 -3.127 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -17.490 8.461 -1.531 1.00 0.00 H new ATOM 0 HE ARG A 28 -18.390 10.765 -2.472 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -19.098 9.545 -5.169 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -20.823 9.222 -4.964 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -20.655 9.501 -1.455 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -21.715 9.197 -2.836 1.00 0.00 H new ATOM 440 N SER A 29 -13.551 11.750 -4.953 1.00 0.00 N ATOM 441 CA SER A 29 -13.071 13.108 -4.642 1.00 0.00 C ATOM 442 C SER A 29 -13.155 14.012 -5.884 1.00 0.00 C ATOM 443 O SER A 29 -13.693 13.626 -6.906 1.00 0.00 O ATOM 444 CB SER A 29 -11.651 12.933 -4.125 1.00 0.00 C ATOM 445 OG SER A 29 -11.045 12.055 -5.059 1.00 0.00 O ATOM 0 H SER A 29 -12.840 11.157 -5.382 1.00 0.00 H new ATOM 0 HA SER A 29 -13.684 13.605 -3.890 1.00 0.00 H new ATOM 0 HB2 SER A 29 -11.125 13.886 -4.076 1.00 0.00 H new ATOM 0 HB3 SER A 29 -11.643 12.512 -3.120 1.00 0.00 H new ATOM 0 HG SER A 29 -11.076 12.456 -5.953 1.00 0.00 H new ATOM 451 N ALA A 30 -12.606 15.186 -5.734 1.00 0.00 N ATOM 452 CA ALA A 30 -12.599 16.209 -6.819 1.00 0.00 C ATOM 453 C ALA A 30 -11.247 16.445 -7.491 1.00 0.00 C ATOM 454 O ALA A 30 -10.656 17.494 -7.334 1.00 0.00 O ATOM 455 CB ALA A 30 -13.118 17.509 -6.216 1.00 0.00 C ATOM 0 H ALA A 30 -12.147 15.488 -4.875 1.00 0.00 H new ATOM 0 HA ALA A 30 -13.233 15.832 -7.622 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -13.129 18.286 -6.980 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -14.129 17.357 -5.839 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -12.468 17.815 -5.397 1.00 0.00 H new ATOM 461 N ASP A 31 -10.850 15.411 -8.194 1.00 0.00 N ATOM 462 CA ASP A 31 -9.592 15.265 -9.001 1.00 0.00 C ATOM 463 C ASP A 31 -8.527 14.497 -8.237 1.00 0.00 C ATOM 464 O ASP A 31 -7.788 13.746 -8.843 1.00 0.00 O ATOM 465 CB ASP A 31 -9.027 16.629 -9.391 1.00 0.00 C ATOM 466 CG ASP A 31 -10.038 17.403 -10.272 1.00 0.00 C ATOM 467 OD1 ASP A 31 -10.412 16.854 -11.297 1.00 0.00 O ATOM 468 OD2 ASP A 31 -10.384 18.504 -9.877 1.00 0.00 O ATOM 0 H ASP A 31 -11.420 14.567 -8.241 1.00 0.00 H new ATOM 0 HA ASP A 31 -9.859 14.710 -9.900 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -8.801 17.206 -8.494 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -8.089 16.500 -9.931 1.00 0.00 H new ATOM 473 N GLU A 32 -8.510 14.734 -6.942 1.00 0.00 N ATOM 474 CA GLU A 32 -7.548 14.095 -5.976 1.00 0.00 C ATOM 475 C GLU A 32 -6.393 13.353 -6.677 1.00 0.00 C ATOM 476 O GLU A 32 -6.484 12.170 -6.944 1.00 0.00 O ATOM 477 CB GLU A 32 -8.361 13.134 -5.092 1.00 0.00 C ATOM 478 CG GLU A 32 -7.466 12.296 -4.135 1.00 0.00 C ATOM 479 CD GLU A 32 -8.316 11.217 -3.436 1.00 0.00 C ATOM 480 OE1 GLU A 32 -8.829 10.376 -4.160 1.00 0.00 O ATOM 481 OE2 GLU A 32 -8.405 11.288 -2.221 1.00 0.00 O ATOM 0 H GLU A 32 -9.160 15.380 -6.493 1.00 0.00 H new ATOM 0 HA GLU A 32 -7.071 14.873 -5.381 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -9.078 13.707 -4.504 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -8.936 12.461 -5.728 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -6.657 11.828 -4.696 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -7.004 12.946 -3.392 1.00 0.00 H new ATOM 488 N PRO A 33 -5.341 14.078 -6.971 1.00 0.00 N ATOM 489 CA PRO A 33 -4.111 13.500 -7.569 1.00 0.00 C ATOM 490 C PRO A 33 -3.602 12.254 -6.813 1.00 0.00 C ATOM 491 O PRO A 33 -4.050 11.953 -5.723 1.00 0.00 O ATOM 492 CB PRO A 33 -3.134 14.682 -7.562 1.00 0.00 C ATOM 493 CG PRO A 33 -4.077 15.905 -7.722 1.00 0.00 C ATOM 494 CD PRO A 33 -5.226 15.554 -6.772 1.00 0.00 C ATOM 0 HA PRO A 33 -4.266 13.105 -8.573 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -2.563 14.730 -6.635 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -2.414 14.617 -8.377 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -3.586 16.837 -7.441 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -4.420 16.023 -8.750 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -4.996 15.811 -5.738 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -6.147 16.075 -7.033 1.00 0.00 H new ATOM 502 N MET A 34 -2.684 11.583 -7.459 1.00 0.00 N ATOM 503 CA MET A 34 -2.020 10.338 -6.939 1.00 0.00 C ATOM 504 C MET A 34 -2.277 10.020 -5.452 1.00 0.00 C ATOM 505 O MET A 34 -1.881 10.810 -4.616 1.00 0.00 O ATOM 506 CB MET A 34 -0.518 10.512 -7.196 1.00 0.00 C ATOM 507 CG MET A 34 0.299 9.354 -6.617 1.00 0.00 C ATOM 508 SD MET A 34 2.094 9.512 -6.796 1.00 0.00 S ATOM 509 CE MET A 34 2.393 10.687 -5.447 1.00 0.00 C ATOM 0 H MET A 34 -2.346 11.862 -8.380 1.00 0.00 H new ATOM 0 HA MET A 34 -2.451 9.484 -7.462 1.00 0.00 H new ATOM 0 HB2 MET A 34 -0.339 10.581 -8.269 1.00 0.00 H new ATOM 0 HB3 MET A 34 -0.181 11.450 -6.755 1.00 0.00 H new ATOM 0 HG2 MET A 34 0.063 9.258 -5.557 1.00 0.00 H new ATOM 0 HG3 MET A 34 -0.018 8.430 -7.100 1.00 0.00 H new ATOM 0 HE1 MET A 34 3.069 11.471 -5.790 1.00 0.00 H new ATOM 0 HE2 MET A 34 1.448 11.133 -5.137 1.00 0.00 H new ATOM 0 HE3 MET A 34 2.842 10.165 -4.602 1.00 0.00 H new ATOM 519 N THR A 35 -2.909 8.911 -5.150 1.00 0.00 N ATOM 520 CA THR A 35 -3.158 8.594 -3.704 1.00 0.00 C ATOM 521 C THR A 35 -2.346 7.329 -3.436 1.00 0.00 C ATOM 522 O THR A 35 -1.914 6.683 -4.370 1.00 0.00 O ATOM 523 CB THR A 35 -4.661 8.318 -3.440 1.00 0.00 C ATOM 524 OG1 THR A 35 -5.399 9.308 -4.150 1.00 0.00 O ATOM 525 CG2 THR A 35 -5.005 8.660 -1.985 1.00 0.00 C ATOM 0 H THR A 35 -3.256 8.226 -5.821 1.00 0.00 H new ATOM 0 HA THR A 35 -2.874 9.425 -3.059 1.00 0.00 H new ATOM 0 HB THR A 35 -4.875 7.283 -3.705 1.00 0.00 H new ATOM 0 HG1 THR A 35 -5.785 8.911 -4.959 1.00 0.00 H new ATOM 0 HG21 THR A 35 -6.062 8.464 -1.805 1.00 0.00 H new ATOM 0 HG22 THR A 35 -4.403 8.046 -1.315 1.00 0.00 H new ATOM 0 HG23 THR A 35 -4.794 9.713 -1.799 1.00 0.00 H new ATOM 533 N THR A 36 -2.152 6.996 -2.186 1.00 0.00 N ATOM 534 CA THR A 36 -1.363 5.775 -1.860 1.00 0.00 C ATOM 535 C THR A 36 -2.099 4.807 -0.943 1.00 0.00 C ATOM 536 O THR A 36 -2.171 5.025 0.251 1.00 0.00 O ATOM 537 CB THR A 36 -0.041 6.271 -1.239 1.00 0.00 C ATOM 538 OG1 THR A 36 0.674 6.835 -2.328 1.00 0.00 O ATOM 539 CG2 THR A 36 0.847 5.146 -0.685 1.00 0.00 C ATOM 0 H THR A 36 -2.505 7.515 -1.382 1.00 0.00 H new ATOM 0 HA THR A 36 -1.184 5.193 -2.764 1.00 0.00 H new ATOM 0 HB THR A 36 -0.271 6.942 -0.411 1.00 0.00 H new ATOM 0 HG1 THR A 36 1.536 7.178 -2.011 1.00 0.00 H new ATOM 0 HG21 THR A 36 1.757 5.574 -0.266 1.00 0.00 H new ATOM 0 HG22 THR A 36 0.308 4.607 0.094 1.00 0.00 H new ATOM 0 HG23 THR A 36 1.107 4.458 -1.490 1.00 0.00 H new ATOM 547 N PHE A 37 -2.628 3.773 -1.551 1.00 0.00 N ATOM 548 CA PHE A 37 -3.369 2.722 -0.840 1.00 0.00 C ATOM 549 C PHE A 37 -2.370 1.567 -0.966 1.00 0.00 C ATOM 550 O PHE A 37 -2.017 1.188 -2.068 1.00 0.00 O ATOM 551 CB PHE A 37 -4.640 2.444 -1.603 1.00 0.00 C ATOM 552 CG PHE A 37 -5.506 3.692 -1.905 1.00 0.00 C ATOM 553 CD1 PHE A 37 -5.618 4.772 -1.041 1.00 0.00 C ATOM 554 CD2 PHE A 37 -6.221 3.716 -3.091 1.00 0.00 C ATOM 555 CE1 PHE A 37 -6.428 5.837 -1.366 1.00 0.00 C ATOM 556 CE2 PHE A 37 -7.030 4.784 -3.416 1.00 0.00 C ATOM 557 CZ PHE A 37 -7.135 5.847 -2.551 1.00 0.00 C ATOM 0 H PHE A 37 -2.564 3.623 -2.558 1.00 0.00 H new ATOM 0 HA PHE A 37 -3.669 2.935 0.186 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -4.382 1.962 -2.546 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -5.239 1.733 -1.035 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -5.068 4.777 -0.111 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -6.143 2.883 -3.774 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -6.511 6.673 -0.687 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -7.579 4.785 -4.346 1.00 0.00 H new ATOM 0 HZ PHE A 37 -7.768 6.686 -2.798 1.00 0.00 H new ATOM 567 N VAL A 38 -1.948 1.046 0.159 1.00 0.00 N ATOM 568 CA VAL A 38 -0.963 -0.069 0.166 1.00 0.00 C ATOM 569 C VAL A 38 -1.477 -1.270 0.936 1.00 0.00 C ATOM 570 O VAL A 38 -2.104 -1.132 1.966 1.00 0.00 O ATOM 571 CB VAL A 38 0.334 0.416 0.831 1.00 0.00 C ATOM 572 CG1 VAL A 38 1.480 -0.549 0.534 1.00 0.00 C ATOM 573 CG2 VAL A 38 0.673 1.842 0.408 1.00 0.00 C ATOM 0 H VAL A 38 -2.251 1.353 1.083 1.00 0.00 H new ATOM 0 HA VAL A 38 -0.790 -0.371 -0.867 1.00 0.00 H new ATOM 0 HB VAL A 38 0.181 0.431 1.910 1.00 0.00 H new ATOM 0 HG11 VAL A 38 2.391 -0.190 1.013 1.00 0.00 H new ATOM 0 HG12 VAL A 38 1.232 -1.538 0.920 1.00 0.00 H new ATOM 0 HG13 VAL A 38 1.635 -0.609 -0.543 1.00 0.00 H new ATOM 0 HG21 VAL A 38 1.596 2.156 0.895 1.00 0.00 H new ATOM 0 HG22 VAL A 38 0.803 1.880 -0.674 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -0.137 2.510 0.700 1.00 0.00 H new ATOM 583 N VAL A 39 -1.163 -2.411 0.391 1.00 0.00 N ATOM 584 CA VAL A 39 -1.577 -3.691 1.005 1.00 0.00 C ATOM 585 C VAL A 39 -0.317 -4.548 1.127 1.00 0.00 C ATOM 586 O VAL A 39 0.551 -4.555 0.277 1.00 0.00 O ATOM 587 CB VAL A 39 -2.650 -4.372 0.101 1.00 0.00 C ATOM 588 CG1 VAL A 39 -2.148 -4.522 -1.348 1.00 0.00 C ATOM 589 CG2 VAL A 39 -3.012 -5.770 0.657 1.00 0.00 C ATOM 0 H VAL A 39 -0.626 -2.506 -0.471 1.00 0.00 H new ATOM 0 HA VAL A 39 -2.024 -3.549 1.989 1.00 0.00 H new ATOM 0 HB VAL A 39 -3.533 -3.733 0.103 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -2.919 -5.000 -1.952 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -1.923 -3.538 -1.759 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -1.246 -5.135 -1.359 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -3.762 -6.233 0.016 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -2.119 -6.395 0.681 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -3.410 -5.668 1.666 1.00 0.00 H new ATOM 599 N CYS A 40 -0.286 -5.250 2.217 1.00 0.00 N ATOM 600 CA CYS A 40 0.833 -6.159 2.553 1.00 0.00 C ATOM 601 C CYS A 40 0.482 -7.531 2.041 1.00 0.00 C ATOM 602 O CYS A 40 -0.482 -8.144 2.451 1.00 0.00 O ATOM 603 CB CYS A 40 1.002 -6.215 4.050 1.00 0.00 C ATOM 604 SG CYS A 40 1.594 -7.755 4.783 1.00 0.00 S ATOM 0 H CYS A 40 -1.025 -5.228 2.919 1.00 0.00 H new ATOM 0 HA CYS A 40 1.760 -5.806 2.102 1.00 0.00 H new ATOM 0 HB2 CYS A 40 1.693 -5.422 4.337 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.039 -5.979 4.503 1.00 0.00 H new ATOM 610 N ASN A 41 1.311 -7.960 1.143 1.00 0.00 N ATOM 611 CA ASN A 41 1.144 -9.288 0.517 1.00 0.00 C ATOM 612 C ASN A 41 1.707 -10.343 1.488 1.00 0.00 C ATOM 613 O ASN A 41 1.769 -11.512 1.162 1.00 0.00 O ATOM 614 CB ASN A 41 1.935 -9.283 -0.763 1.00 0.00 C ATOM 615 CG ASN A 41 1.664 -8.013 -1.558 1.00 0.00 C ATOM 616 OD1 ASN A 41 2.646 -7.164 -1.648 1.00 0.00 O flip ATOM 617 ND2 ASN A 41 0.592 -7.788 -2.085 1.00 0.00 N flip ATOM 0 H ASN A 41 2.117 -7.432 0.809 1.00 0.00 H new ATOM 0 HA ASN A 41 0.099 -9.514 0.305 1.00 0.00 H new ATOM 0 HB2 ASN A 41 2.999 -9.358 -0.539 1.00 0.00 H new ATOM 0 HB3 ASN A 41 1.673 -10.156 -1.362 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -0.168 -8.464 -2.005 1.00 0.00 H new ATOM 0 HD22 ASN A 41 0.452 -6.923 -2.607 1.00 0.00 H new ATOM 624 N GLU A 42 2.097 -9.893 2.658 1.00 0.00 N ATOM 625 CA GLU A 42 2.667 -10.787 3.689 1.00 0.00 C ATOM 626 C GLU A 42 1.723 -11.507 4.656 1.00 0.00 C ATOM 627 O GLU A 42 1.654 -12.722 4.646 1.00 0.00 O ATOM 628 CB GLU A 42 3.658 -9.961 4.506 1.00 0.00 C ATOM 629 CG GLU A 42 4.387 -8.876 3.669 1.00 0.00 C ATOM 630 CD GLU A 42 5.595 -8.348 4.467 1.00 0.00 C ATOM 631 OE1 GLU A 42 6.402 -9.192 4.816 1.00 0.00 O ATOM 632 OE2 GLU A 42 5.648 -7.145 4.682 1.00 0.00 O ATOM 0 H GLU A 42 2.038 -8.914 2.938 1.00 0.00 H new ATOM 0 HA GLU A 42 3.097 -11.609 3.117 1.00 0.00 H new ATOM 0 HB2 GLU A 42 3.129 -9.481 5.329 1.00 0.00 H new ATOM 0 HB3 GLU A 42 4.398 -10.627 4.949 1.00 0.00 H new ATOM 0 HG2 GLU A 42 4.718 -9.294 2.719 1.00 0.00 H new ATOM 0 HG3 GLU A 42 3.704 -8.059 3.437 1.00 0.00 H new ATOM 639 N CYS A 43 1.030 -10.745 5.453 1.00 0.00 N ATOM 640 CA CYS A 43 0.072 -11.289 6.451 1.00 0.00 C ATOM 641 C CYS A 43 -1.273 -10.789 5.968 1.00 0.00 C ATOM 642 O CYS A 43 -2.300 -11.348 6.304 1.00 0.00 O ATOM 643 CB CYS A 43 0.342 -10.706 7.842 1.00 0.00 C ATOM 644 SG CYS A 43 -0.226 -9.011 8.135 1.00 0.00 S ATOM 0 H CYS A 43 1.092 -9.727 5.452 1.00 0.00 H new ATOM 0 HA CYS A 43 0.140 -12.374 6.534 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -0.128 -11.355 8.581 1.00 0.00 H new ATOM 0 HB3 CYS A 43 1.416 -10.742 8.024 1.00 0.00 H new ATOM 650 N GLY A 44 -1.205 -9.734 5.185 1.00 0.00 N ATOM 651 CA GLY A 44 -2.476 -9.164 4.664 1.00 0.00 C ATOM 652 C GLY A 44 -2.922 -8.019 5.584 1.00 0.00 C ATOM 653 O GLY A 44 -3.940 -8.097 6.243 1.00 0.00 O ATOM 0 H GLY A 44 -0.349 -9.261 4.895 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -2.336 -8.797 3.647 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -3.245 -9.935 4.622 1.00 0.00 H new ATOM 657 N ASN A 45 -2.127 -6.985 5.590 1.00 0.00 N ATOM 658 CA ASN A 45 -2.360 -5.761 6.409 1.00 0.00 C ATOM 659 C ASN A 45 -2.618 -4.695 5.338 1.00 0.00 C ATOM 660 O ASN A 45 -2.024 -4.757 4.289 1.00 0.00 O ATOM 661 CB ASN A 45 -1.053 -5.522 7.216 1.00 0.00 C ATOM 662 CG ASN A 45 -1.127 -4.552 8.376 1.00 0.00 C ATOM 663 OD1 ASN A 45 -2.141 -3.975 8.715 1.00 0.00 O ATOM 664 ND2 ASN A 45 0.009 -4.386 9.001 1.00 0.00 N ATOM 0 H ASN A 45 -1.277 -6.939 5.027 1.00 0.00 H new ATOM 0 HA ASN A 45 -3.178 -5.789 7.129 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -0.712 -6.483 7.600 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -0.289 -5.166 6.525 1.00 0.00 H new ATOM 0 HD21 ASN A 45 0.064 -3.756 9.801 1.00 0.00 H new ATOM 0 HD22 ASN A 45 0.841 -4.887 8.689 1.00 0.00 H new ATOM 671 N ARG A 46 -3.486 -3.759 5.584 1.00 0.00 N ATOM 672 CA ARG A 46 -3.747 -2.705 4.552 1.00 0.00 C ATOM 673 C ARG A 46 -3.815 -1.342 5.243 1.00 0.00 C ATOM 674 O ARG A 46 -4.412 -1.192 6.291 1.00 0.00 O ATOM 675 CB ARG A 46 -5.074 -3.042 3.804 1.00 0.00 C ATOM 676 CG ARG A 46 -6.324 -2.959 4.699 1.00 0.00 C ATOM 677 CD ARG A 46 -7.557 -3.177 3.807 1.00 0.00 C ATOM 678 NE ARG A 46 -8.678 -2.405 4.406 1.00 0.00 N ATOM 679 CZ ARG A 46 -9.000 -1.258 3.871 1.00 0.00 C ATOM 680 NH1 ARG A 46 -8.340 -0.193 4.239 1.00 0.00 N ATOM 681 NH2 ARG A 46 -9.961 -1.209 2.991 1.00 0.00 N ATOM 0 H ARG A 46 -4.026 -3.672 6.445 1.00 0.00 H new ATOM 0 HA ARG A 46 -2.944 -2.673 3.815 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -5.192 -2.357 2.965 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -5.002 -4.047 3.388 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -6.282 -3.714 5.484 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -6.377 -1.989 5.193 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -7.359 -2.841 2.789 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -7.807 -4.236 3.750 1.00 0.00 H new ATOM 0 HE ARG A 46 -9.184 -2.763 5.216 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -7.593 -0.269 4.929 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -8.572 0.715 3.836 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -10.454 -2.062 2.726 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -10.220 -0.318 2.568 1.00 0.00 H new ATOM 695 N TRP A 47 -3.182 -0.387 4.614 1.00 0.00 N ATOM 696 CA TRP A 47 -3.141 1.000 5.151 1.00 0.00 C ATOM 697 C TRP A 47 -2.973 2.009 4.003 1.00 0.00 C ATOM 698 O TRP A 47 -2.752 1.635 2.870 1.00 0.00 O ATOM 699 CB TRP A 47 -1.969 1.042 6.146 1.00 0.00 C ATOM 700 CG TRP A 47 -0.647 0.810 5.404 1.00 0.00 C ATOM 701 CD1 TRP A 47 0.139 1.826 4.984 1.00 0.00 C ATOM 702 CD2 TRP A 47 -0.084 -0.376 5.063 1.00 0.00 C ATOM 703 NE1 TRP A 47 1.146 1.203 4.403 1.00 0.00 N ATOM 704 CE2 TRP A 47 1.103 -0.121 4.405 1.00 0.00 C ATOM 705 CE3 TRP A 47 -0.477 -1.693 5.249 1.00 0.00 C ATOM 706 CZ2 TRP A 47 1.877 -1.165 3.941 1.00 0.00 C ATOM 707 CZ3 TRP A 47 0.300 -2.723 4.787 1.00 0.00 C ATOM 708 CH2 TRP A 47 1.474 -2.464 4.134 1.00 0.00 C ATOM 0 H TRP A 47 -2.683 -0.515 3.734 1.00 0.00 H new ATOM 0 HA TRP A 47 -4.067 1.273 5.657 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -1.947 2.006 6.655 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -2.104 0.280 6.913 1.00 0.00 H new ATOM 0 HD1 TRP A 47 -0.019 2.888 5.097 1.00 0.00 H new ATOM 0 HE1 TRP A 47 1.918 1.714 3.974 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -1.403 -1.909 5.762 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 2.803 -0.960 3.424 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -0.016 -3.744 4.939 1.00 0.00 H new ATOM 0 HH2 TRP A 47 2.083 -3.279 3.771 1.00 0.00 H new ATOM 719 N LYS A 48 -3.088 3.264 4.335 1.00 0.00 N ATOM 720 CA LYS A 48 -2.934 4.356 3.313 1.00 0.00 C ATOM 721 C LYS A 48 -1.829 5.284 3.835 1.00 0.00 C ATOM 722 O LYS A 48 -1.369 5.117 4.949 1.00 0.00 O ATOM 723 CB LYS A 48 -4.203 5.222 3.151 1.00 0.00 C ATOM 724 CG LYS A 48 -5.505 4.403 3.000 1.00 0.00 C ATOM 725 CD LYS A 48 -6.702 5.361 2.709 1.00 0.00 C ATOM 726 CE LYS A 48 -6.970 6.325 3.881 1.00 0.00 C ATOM 727 NZ LYS A 48 -7.353 5.551 5.095 1.00 0.00 N ATOM 0 H LYS A 48 -3.285 3.591 5.281 1.00 0.00 H new ATOM 0 HA LYS A 48 -2.719 3.894 2.349 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -4.296 5.878 4.017 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -4.085 5.862 2.277 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -5.400 3.682 2.190 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -5.695 3.834 3.910 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -6.494 5.936 1.807 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -7.598 4.772 2.512 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -6.080 6.921 4.084 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -7.766 7.021 3.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -7.758 6.195 5.804 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -8.058 4.830 4.839 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -6.511 5.086 5.491 1.00 0.00 H new ATOM 741 N PHE A 49 -1.458 6.226 3.000 1.00 0.00 N ATOM 742 CA PHE A 49 -0.397 7.244 3.310 1.00 0.00 C ATOM 743 C PHE A 49 0.454 6.977 4.566 1.00 0.00 C ATOM 744 O PHE A 49 0.260 7.557 5.618 1.00 0.00 O ATOM 745 CB PHE A 49 -1.093 8.629 3.425 1.00 0.00 C ATOM 746 CG PHE A 49 -1.494 9.211 2.049 1.00 0.00 C ATOM 747 CD1 PHE A 49 -0.693 9.067 0.925 1.00 0.00 C ATOM 748 CD2 PHE A 49 -2.678 9.917 1.925 1.00 0.00 C ATOM 749 CE1 PHE A 49 -1.065 9.612 -0.287 1.00 0.00 C ATOM 750 CE2 PHE A 49 -3.054 10.467 0.716 1.00 0.00 C ATOM 751 CZ PHE A 49 -2.248 10.312 -0.393 1.00 0.00 C ATOM 0 H PHE A 49 -1.867 6.336 2.072 1.00 0.00 H new ATOM 0 HA PHE A 49 0.323 7.196 2.493 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -1.982 8.534 4.048 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -0.424 9.327 3.929 1.00 0.00 H new ATOM 0 HD1 PHE A 49 0.235 8.520 1.000 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -3.317 10.039 2.787 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -0.430 9.490 -1.152 1.00 0.00 H new ATOM 0 HE2 PHE A 49 -3.979 11.019 0.638 1.00 0.00 H new ATOM 0 HZ PHE A 49 -2.543 10.738 -1.341 1.00 0.00 H new ATOM 761 N CYS A 50 1.377 6.075 4.349 1.00 0.00 N ATOM 762 CA CYS A 50 2.361 5.601 5.373 1.00 0.00 C ATOM 763 C CYS A 50 1.805 5.573 6.805 1.00 0.00 C ATOM 764 O CYS A 50 0.961 4.774 7.157 1.00 0.00 O ATOM 765 CB CYS A 50 3.578 6.532 5.300 1.00 0.00 C ATOM 766 SG CYS A 50 4.017 7.195 3.672 1.00 0.00 S ATOM 0 H CYS A 50 1.494 5.620 3.444 1.00 0.00 H new ATOM 0 HA CYS A 50 2.619 4.567 5.144 1.00 0.00 H new ATOM 0 HB2 CYS A 50 3.401 7.373 5.971 1.00 0.00 H new ATOM 0 HB3 CYS A 50 4.441 5.991 5.688 1.00 0.00 H new ATOM 0 HG CYS A 50 5.061 7.961 3.783 1.00 0.00 H new TER 772 CYS A 50 HETATM 773 ZN ZN A 51 1.900 -8.318 7.184 1.00 0.00 ZN