USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 308 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 5 THR OG1 : rot -99:sc= 0.33 USER MOD Set 1.2: A 32 SER OG : rot -170:sc= -0.535 USER MOD Set 2.1: A 19 LYS NZ :NH3+ 180:sc= 0.474 (180deg=0) USER MOD Set 2.2: A 37 THR OG1 : rot 110:sc= 1.74 USER MOD Single : A 1 LEU N :NH3+ -114:sc= 0.0676 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= -0.639 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= -0.671 X(o=-0.67,f=-0.51) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 7:sc= 1.06 USER MOD Single : A 23 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0135) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -12.781 3.955 -7.893 1.00 0.00 N ATOM 2 CA LEU A 1 -11.751 3.110 -7.249 1.00 0.00 C ATOM 3 C LEU A 1 -12.372 2.254 -6.151 1.00 0.00 C ATOM 4 O LEU A 1 -13.414 2.607 -5.603 1.00 0.00 O ATOM 5 CB LEU A 1 -10.630 3.980 -6.668 1.00 0.00 C ATOM 6 CG LEU A 1 -9.764 4.712 -7.697 1.00 0.00 C ATOM 7 CD1 LEU A 1 -8.660 5.494 -7.002 1.00 0.00 C ATOM 8 CD2 LEU A 1 -9.167 3.732 -8.696 1.00 0.00 C ATOM 0 H1 LEU A 1 -12.905 3.658 -8.882 1.00 0.00 H new ATOM 0 H2 LEU A 1 -13.682 3.851 -7.385 1.00 0.00 H new ATOM 0 H3 LEU A 1 -12.480 4.950 -7.865 1.00 0.00 H new ATOM 0 HA LEU A 1 -11.326 2.452 -8.007 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -11.075 4.719 -6.002 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -9.984 3.349 -6.058 1.00 0.00 H new ATOM 0 HG LEU A 1 -10.400 5.411 -8.240 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -8.054 6.008 -7.748 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -9.103 6.226 -6.326 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -8.031 4.809 -6.433 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -8.556 4.275 -9.417 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -8.548 3.007 -8.168 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -9.969 3.212 -9.219 1.00 0.00 H new ATOM 22 N PRO A 2 -11.740 1.104 -5.843 1.00 0.00 N ATOM 23 CA PRO A 2 -12.197 0.164 -4.811 1.00 0.00 C ATOM 24 C PRO A 2 -12.698 0.826 -3.526 1.00 0.00 C ATOM 25 O PRO A 2 -13.899 0.938 -3.303 1.00 0.00 O ATOM 26 CB PRO A 2 -10.935 -0.625 -4.517 1.00 0.00 C ATOM 27 CG PRO A 2 -10.230 -0.697 -5.821 1.00 0.00 C ATOM 28 CD PRO A 2 -10.518 0.606 -6.517 1.00 0.00 C ATOM 0 HA PRO A 2 -13.052 -0.416 -5.158 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -10.324 -0.130 -3.762 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -11.168 -1.619 -4.136 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -9.158 -0.835 -5.679 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -10.585 -1.542 -6.411 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -9.690 1.307 -6.413 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -10.681 0.462 -7.585 1.00 0.00 H new ATOM 36 N ARG A 3 -11.766 1.255 -2.679 1.00 0.00 N ATOM 37 CA ARG A 3 -12.113 1.821 -1.381 1.00 0.00 C ATOM 38 C ARG A 3 -10.944 2.637 -0.823 1.00 0.00 C ATOM 39 O ARG A 3 -10.939 3.863 -0.904 1.00 0.00 O ATOM 40 CB ARG A 3 -12.508 0.699 -0.408 1.00 0.00 C ATOM 41 CG ARG A 3 -12.840 1.165 0.990 1.00 0.00 C ATOM 42 CD ARG A 3 -12.652 0.032 1.980 1.00 0.00 C ATOM 43 NE ARG A 3 -13.492 0.192 3.153 1.00 0.00 N ATOM 44 CZ ARG A 3 -13.038 0.285 4.404 1.00 0.00 C ATOM 45 NH1 ARG A 3 -11.735 0.372 4.642 1.00 0.00 N ATOM 46 NH2 ARG A 3 -13.892 0.339 5.420 1.00 0.00 N ATOM 0 H ARG A 3 -10.765 1.221 -2.869 1.00 0.00 H new ATOM 0 HA ARG A 3 -12.964 2.490 -1.504 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -13.370 0.171 -0.815 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -11.691 -0.020 -0.352 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -12.201 2.005 1.262 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -13.869 1.522 1.027 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -12.883 -0.916 1.495 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -11.607 -0.013 2.286 1.00 0.00 H new ATOM 0 HE ARG A 3 -14.501 0.236 3.011 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -11.073 0.368 3.866 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -11.395 0.443 5.601 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -14.896 0.309 5.244 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -13.543 0.410 6.376 1.00 0.00 H new ATOM 60 N ASP A 4 -9.938 1.946 -0.298 1.00 0.00 N ATOM 61 CA ASP A 4 -8.778 2.604 0.303 1.00 0.00 C ATOM 62 C ASP A 4 -7.736 2.945 -0.751 1.00 0.00 C ATOM 63 O ASP A 4 -6.713 3.554 -0.447 1.00 0.00 O ATOM 64 CB ASP A 4 -8.157 1.721 1.388 1.00 0.00 C ATOM 65 CG ASP A 4 -8.868 1.845 2.721 1.00 0.00 C ATOM 66 OD1 ASP A 4 -8.325 2.506 3.635 1.00 0.00 O ATOM 67 OD2 ASP A 4 -9.972 1.284 2.865 1.00 0.00 O ATOM 0 H ASP A 4 -9.900 0.927 -0.275 1.00 0.00 H new ATOM 0 HA ASP A 4 -9.122 3.532 0.760 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -8.182 0.681 1.063 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -7.108 1.990 1.514 1.00 0.00 H new ATOM 72 N THR A 5 -7.996 2.551 -1.991 1.00 0.00 N ATOM 73 CA THR A 5 -7.105 2.872 -3.094 1.00 0.00 C ATOM 74 C THR A 5 -6.919 4.381 -3.231 1.00 0.00 C ATOM 75 O THR A 5 -5.792 4.873 -3.289 1.00 0.00 O ATOM 76 CB THR A 5 -7.656 2.319 -4.412 1.00 0.00 C ATOM 77 OG1 THR A 5 -8.067 0.962 -4.222 1.00 0.00 O ATOM 78 CG2 THR A 5 -6.609 2.401 -5.511 1.00 0.00 C ATOM 0 H THR A 5 -8.818 2.008 -2.256 1.00 0.00 H new ATOM 0 HA THR A 5 -6.141 2.411 -2.877 1.00 0.00 H new ATOM 0 HB THR A 5 -8.513 2.920 -4.716 1.00 0.00 H new ATOM 0 HG1 THR A 5 -7.365 0.359 -4.546 1.00 0.00 H new ATOM 0 HG21 THR A 5 -7.022 2.003 -6.438 1.00 0.00 H new ATOM 0 HG22 THR A 5 -6.319 3.441 -5.660 1.00 0.00 H new ATOM 0 HG23 THR A 5 -5.734 1.818 -5.224 1.00 0.00 H new ATOM 86 N SER A 6 -8.032 5.108 -3.261 1.00 0.00 N ATOM 87 CA SER A 6 -8.003 6.560 -3.408 1.00 0.00 C ATOM 88 C SER A 6 -7.258 7.197 -2.239 1.00 0.00 C ATOM 89 O SER A 6 -6.596 8.226 -2.384 1.00 0.00 O ATOM 90 CB SER A 6 -9.434 7.092 -3.471 1.00 0.00 C ATOM 91 OG SER A 6 -10.236 6.267 -4.298 1.00 0.00 O ATOM 0 H SER A 6 -8.969 4.713 -3.185 1.00 0.00 H new ATOM 0 HA SER A 6 -7.480 6.816 -4.330 1.00 0.00 H new ATOM 0 HB2 SER A 6 -9.858 7.132 -2.467 1.00 0.00 H new ATOM 0 HB3 SER A 6 -9.432 8.111 -3.857 1.00 0.00 H new ATOM 0 HG SER A 6 -11.149 6.621 -4.326 1.00 0.00 H new ATOM 97 N ARG A 7 -7.371 6.556 -1.088 1.00 0.00 N ATOM 98 CA ARG A 7 -6.680 6.982 0.116 1.00 0.00 C ATOM 99 C ARG A 7 -5.173 6.806 -0.046 1.00 0.00 C ATOM 100 O ARG A 7 -4.399 7.725 0.206 1.00 0.00 O ATOM 101 CB ARG A 7 -7.199 6.161 1.297 1.00 0.00 C ATOM 102 CG ARG A 7 -6.485 6.414 2.610 1.00 0.00 C ATOM 103 CD ARG A 7 -7.102 5.579 3.717 1.00 0.00 C ATOM 104 NE ARG A 7 -6.461 5.808 5.004 1.00 0.00 N ATOM 105 CZ ARG A 7 -6.723 5.103 6.100 1.00 0.00 C ATOM 106 NH1 ARG A 7 -7.585 4.094 6.055 1.00 0.00 N ATOM 107 NH2 ARG A 7 -6.115 5.399 7.240 1.00 0.00 N ATOM 0 H ARG A 7 -7.946 5.723 -0.962 1.00 0.00 H new ATOM 0 HA ARG A 7 -6.873 8.039 0.298 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -8.260 6.372 1.430 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -7.113 5.103 1.051 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.427 6.171 2.509 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -6.546 7.472 2.867 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -8.164 5.812 3.796 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -7.026 4.523 3.458 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.769 6.555 5.069 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -8.048 3.858 5.178 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -7.784 3.555 6.898 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -5.446 6.168 7.276 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -6.316 4.858 8.081 1.00 0.00 H new ATOM 121 N CYS A 8 -4.771 5.623 -0.491 1.00 0.00 N ATOM 122 CA CYS A 8 -3.362 5.300 -0.673 1.00 0.00 C ATOM 123 C CYS A 8 -2.708 6.178 -1.736 1.00 0.00 C ATOM 124 O CYS A 8 -1.592 6.666 -1.553 1.00 0.00 O ATOM 125 CB CYS A 8 -3.224 3.834 -1.067 1.00 0.00 C ATOM 126 SG CYS A 8 -1.517 3.328 -1.467 1.00 0.00 S ATOM 0 H CYS A 8 -5.408 4.864 -0.735 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.852 5.487 0.272 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.594 3.213 -0.251 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.861 3.639 -1.930 1.00 0.00 H new ATOM 131 N VAL A 9 -3.412 6.406 -2.836 1.00 0.00 N ATOM 132 CA VAL A 9 -2.865 7.194 -3.935 1.00 0.00 C ATOM 133 C VAL A 9 -2.955 8.684 -3.614 1.00 0.00 C ATOM 134 O VAL A 9 -2.344 9.523 -4.283 1.00 0.00 O ATOM 135 CB VAL A 9 -3.592 6.877 -5.267 1.00 0.00 C ATOM 136 CG1 VAL A 9 -5.042 7.324 -5.226 1.00 0.00 C ATOM 137 CG2 VAL A 9 -2.867 7.502 -6.447 1.00 0.00 C ATOM 0 H VAL A 9 -4.358 6.059 -2.992 1.00 0.00 H new ATOM 0 HA VAL A 9 -1.816 6.925 -4.056 1.00 0.00 H new ATOM 0 HB VAL A 9 -3.581 5.795 -5.397 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -5.523 7.087 -6.175 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -5.559 6.807 -4.418 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -5.086 8.400 -5.055 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -3.399 7.264 -7.368 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -2.829 8.584 -6.319 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -1.852 7.107 -6.501 1.00 0.00 H new ATOM 147 N GLY A 10 -3.712 9.006 -2.575 1.00 0.00 N ATOM 148 CA GLY A 10 -3.721 10.354 -2.052 1.00 0.00 C ATOM 149 C GLY A 10 -2.368 10.715 -1.474 1.00 0.00 C ATOM 150 O GLY A 10 -2.018 11.889 -1.358 1.00 0.00 O ATOM 0 H GLY A 10 -4.323 8.353 -2.084 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.982 11.055 -2.845 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.487 10.445 -1.282 1.00 0.00 H new ATOM 154 N TYR A 11 -1.610 9.687 -1.110 1.00 0.00 N ATOM 155 CA TYR A 11 -0.242 9.857 -0.658 1.00 0.00 C ATOM 156 C TYR A 11 0.711 9.730 -1.847 1.00 0.00 C ATOM 157 O TYR A 11 0.593 10.477 -2.816 1.00 0.00 O ATOM 158 CB TYR A 11 0.097 8.832 0.433 1.00 0.00 C ATOM 159 CG TYR A 11 -0.658 9.050 1.723 1.00 0.00 C ATOM 160 CD1 TYR A 11 -1.962 8.602 1.878 1.00 0.00 C ATOM 161 CD2 TYR A 11 -0.060 9.706 2.791 1.00 0.00 C ATOM 162 CE1 TYR A 11 -2.649 8.803 3.057 1.00 0.00 C ATOM 163 CE2 TYR A 11 -0.740 9.910 3.974 1.00 0.00 C ATOM 164 CZ TYR A 11 -2.033 9.458 4.103 1.00 0.00 C ATOM 165 OH TYR A 11 -2.715 9.659 5.280 1.00 0.00 O ATOM 0 H TYR A 11 -1.928 8.718 -1.121 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.129 10.851 -0.225 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.120 7.831 0.060 1.00 0.00 H new ATOM 0 HB3 TYR A 11 1.167 8.871 0.637 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -2.447 8.087 1.062 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.955 10.063 2.694 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -3.664 8.449 3.161 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -0.260 10.422 4.795 1.00 0.00 H new ATOM 0 HH TYR A 11 -2.139 10.134 5.915 1.00 0.00 H new ATOM 175 N HIS A 12 1.628 8.771 -1.788 1.00 0.00 N ATOM 176 CA HIS A 12 2.637 8.590 -2.835 1.00 0.00 C ATOM 177 C HIS A 12 3.149 7.163 -2.795 1.00 0.00 C ATOM 178 O HIS A 12 3.920 6.807 -1.907 1.00 0.00 O ATOM 179 CB HIS A 12 3.849 9.523 -2.646 1.00 0.00 C ATOM 180 CG HIS A 12 3.541 10.986 -2.597 1.00 0.00 C ATOM 181 ND1 HIS A 12 3.530 11.801 -3.708 1.00 0.00 N ATOM 182 CD2 HIS A 12 3.247 11.782 -1.546 1.00 0.00 C ATOM 183 CE1 HIS A 12 3.243 13.036 -3.340 1.00 0.00 C ATOM 184 NE2 HIS A 12 3.068 13.050 -2.033 1.00 0.00 N ATOM 0 H HIS A 12 1.697 8.101 -1.022 1.00 0.00 H new ATOM 0 HA HIS A 12 2.158 8.823 -3.786 1.00 0.00 H new ATOM 0 HB2 HIS A 12 4.356 9.246 -1.722 1.00 0.00 H new ATOM 0 HB3 HIS A 12 4.551 9.346 -3.461 1.00 0.00 H new ATOM 0 HD2 HIS A 12 3.168 11.476 -0.513 1.00 0.00 H new ATOM 0 HE1 HIS A 12 3.165 13.889 -3.997 1.00 0.00 H new ATOM 0 HE2 HIS A 12 2.837 13.872 -1.475 1.00 0.00 H new ATOM 193 N GLY A 13 2.750 6.362 -3.759 1.00 0.00 N ATOM 194 CA GLY A 13 3.195 4.987 -3.802 1.00 0.00 C ATOM 195 C GLY A 13 2.299 4.144 -4.667 1.00 0.00 C ATOM 196 O GLY A 13 1.865 4.590 -5.731 1.00 0.00 O ATOM 0 H GLY A 13 2.124 6.636 -4.517 1.00 0.00 H new ATOM 0 HA2 GLY A 13 4.215 4.945 -4.184 1.00 0.00 H new ATOM 0 HA3 GLY A 13 3.216 4.579 -2.792 1.00 0.00 H new ATOM 200 N TYR A 14 1.993 2.938 -4.213 1.00 0.00 N ATOM 201 CA TYR A 14 1.172 2.034 -4.999 1.00 0.00 C ATOM 202 C TYR A 14 0.627 0.897 -4.156 1.00 0.00 C ATOM 203 O TYR A 14 1.036 0.695 -3.012 1.00 0.00 O ATOM 204 CB TYR A 14 1.947 1.479 -6.200 1.00 0.00 C ATOM 205 CG TYR A 14 3.175 0.661 -5.856 1.00 0.00 C ATOM 206 CD1 TYR A 14 4.331 1.262 -5.368 1.00 0.00 C ATOM 207 CD2 TYR A 14 3.185 -0.715 -6.047 1.00 0.00 C ATOM 208 CE1 TYR A 14 5.455 0.513 -5.079 1.00 0.00 C ATOM 209 CE2 TYR A 14 4.305 -1.466 -5.757 1.00 0.00 C ATOM 210 CZ TYR A 14 5.437 -0.848 -5.276 1.00 0.00 C ATOM 211 OH TYR A 14 6.554 -1.598 -4.991 1.00 0.00 O ATOM 0 H TYR A 14 2.298 2.567 -3.313 1.00 0.00 H new ATOM 0 HA TYR A 14 0.328 2.614 -5.371 1.00 0.00 H new ATOM 0 HB2 TYR A 14 1.273 0.860 -6.792 1.00 0.00 H new ATOM 0 HB3 TYR A 14 2.252 2.313 -6.832 1.00 0.00 H new ATOM 0 HD1 TYR A 14 4.350 2.331 -5.213 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.301 -1.205 -6.429 1.00 0.00 H new ATOM 0 HE1 TYR A 14 6.344 0.994 -4.700 1.00 0.00 H new ATOM 0 HE2 TYR A 14 4.294 -2.535 -5.907 1.00 0.00 H new ATOM 0 HH TYR A 14 6.373 -2.541 -5.185 1.00 0.00 H new ATOM 221 N CYS A 15 -0.295 0.159 -4.745 1.00 0.00 N ATOM 222 CA CYS A 15 -0.995 -0.908 -4.056 1.00 0.00 C ATOM 223 C CYS A 15 -0.551 -2.268 -4.571 1.00 0.00 C ATOM 224 O CYS A 15 -0.480 -2.488 -5.780 1.00 0.00 O ATOM 225 CB CYS A 15 -2.498 -0.744 -4.263 1.00 0.00 C ATOM 226 SG CYS A 15 -3.160 0.841 -3.648 1.00 0.00 S ATOM 0 H CYS A 15 -0.580 0.283 -5.717 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.760 -0.851 -2.993 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.720 -0.831 -5.327 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.015 -1.562 -3.761 1.00 0.00 H new ATOM 231 N ILE A 16 -0.258 -3.183 -3.661 1.00 0.00 N ATOM 232 CA ILE A 16 0.154 -4.519 -4.053 1.00 0.00 C ATOM 233 C ILE A 16 -0.746 -5.563 -3.413 1.00 0.00 C ATOM 234 O ILE A 16 -1.312 -5.341 -2.341 1.00 0.00 O ATOM 235 CB ILE A 16 1.617 -4.824 -3.655 1.00 0.00 C ATOM 236 CG1 ILE A 16 1.722 -5.090 -2.154 1.00 0.00 C ATOM 237 CG2 ILE A 16 2.532 -3.679 -4.055 1.00 0.00 C ATOM 238 CD1 ILE A 16 3.121 -5.430 -1.688 1.00 0.00 C ATOM 0 H ILE A 16 -0.298 -3.026 -2.654 1.00 0.00 H new ATOM 0 HA ILE A 16 0.074 -4.560 -5.139 1.00 0.00 H new ATOM 0 HB ILE A 16 1.934 -5.720 -4.188 1.00 0.00 H new ATOM 0 HG12 ILE A 16 1.374 -4.210 -1.614 1.00 0.00 H new ATOM 0 HG13 ILE A 16 1.053 -5.910 -1.893 1.00 0.00 H new ATOM 0 HG21 ILE A 16 3.556 -3.914 -3.766 1.00 0.00 H new ATOM 0 HG22 ILE A 16 2.484 -3.535 -5.134 1.00 0.00 H new ATOM 0 HG23 ILE A 16 2.213 -2.766 -3.552 1.00 0.00 H new ATOM 0 HD11 ILE A 16 3.114 -5.605 -0.612 1.00 0.00 H new ATOM 0 HD12 ILE A 16 3.467 -6.328 -2.199 1.00 0.00 H new ATOM 0 HD13 ILE A 16 3.792 -4.602 -1.916 1.00 0.00 H new ATOM 250 N ARG A 17 -0.897 -6.688 -4.081 1.00 0.00 N ATOM 251 CA ARG A 17 -1.555 -7.831 -3.483 1.00 0.00 C ATOM 252 C ARG A 17 -0.527 -8.702 -2.768 1.00 0.00 C ATOM 253 O ARG A 17 -0.073 -9.715 -3.295 1.00 0.00 O ATOM 254 CB ARG A 17 -2.318 -8.645 -4.545 1.00 0.00 C ATOM 255 CG ARG A 17 -1.845 -8.457 -5.992 1.00 0.00 C ATOM 256 CD ARG A 17 -0.398 -8.890 -6.209 1.00 0.00 C ATOM 257 NE ARG A 17 0.521 -7.747 -6.301 1.00 0.00 N ATOM 258 CZ ARG A 17 1.817 -7.804 -5.985 1.00 0.00 C ATOM 259 NH1 ARG A 17 2.331 -8.912 -5.465 1.00 0.00 N ATOM 260 NH2 ARG A 17 2.598 -6.747 -6.182 1.00 0.00 N ATOM 0 H ARG A 17 -0.573 -6.835 -5.037 1.00 0.00 H new ATOM 0 HA ARG A 17 -2.283 -7.474 -2.754 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -2.241 -9.702 -4.291 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -3.374 -8.380 -4.490 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -2.493 -9.028 -6.657 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -1.950 -7.408 -6.269 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -0.088 -9.537 -5.388 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -0.331 -9.481 -7.123 1.00 0.00 H new ATOM 0 HE ARG A 17 0.146 -6.856 -6.626 1.00 0.00 H new ATOM 0 HH11 ARG A 17 1.735 -9.724 -5.305 1.00 0.00 H new ATOM 0 HH12 ARG A 17 3.322 -8.951 -5.225 1.00 0.00 H new ATOM 0 HH21 ARG A 17 2.208 -5.891 -6.575 1.00 0.00 H new ATOM 0 HH22 ARG A 17 3.588 -6.792 -5.940 1.00 0.00 H new ATOM 274 N SER A 18 -0.219 -8.304 -1.541 1.00 0.00 N ATOM 275 CA SER A 18 0.754 -8.968 -0.675 1.00 0.00 C ATOM 276 C SER A 18 0.743 -8.244 0.663 1.00 0.00 C ATOM 277 O SER A 18 0.413 -7.063 0.719 1.00 0.00 O ATOM 278 CB SER A 18 2.175 -8.919 -1.269 1.00 0.00 C ATOM 279 OG SER A 18 2.301 -9.737 -2.421 1.00 0.00 O ATOM 0 H SER A 18 -0.649 -7.488 -1.106 1.00 0.00 H new ATOM 0 HA SER A 18 0.482 -10.018 -0.568 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.424 -7.890 -1.527 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.894 -9.242 -0.516 1.00 0.00 H new ATOM 0 HG SER A 18 1.421 -10.089 -2.670 1.00 0.00 H new ATOM 285 N LYS A 19 1.075 -8.941 1.738 1.00 0.00 N ATOM 286 CA LYS A 19 1.057 -8.331 3.059 1.00 0.00 C ATOM 287 C LYS A 19 2.434 -7.805 3.446 1.00 0.00 C ATOM 288 O LYS A 19 2.582 -7.109 4.449 1.00 0.00 O ATOM 289 CB LYS A 19 0.559 -9.336 4.094 1.00 0.00 C ATOM 290 CG LYS A 19 -0.796 -9.935 3.746 1.00 0.00 C ATOM 291 CD LYS A 19 -1.846 -8.863 3.477 1.00 0.00 C ATOM 292 CE LYS A 19 -2.068 -7.959 4.681 1.00 0.00 C ATOM 293 NZ LYS A 19 -2.949 -6.805 4.354 1.00 0.00 N ATOM 0 H LYS A 19 1.358 -9.921 1.724 1.00 0.00 H new ATOM 0 HA LYS A 19 0.374 -7.482 3.031 1.00 0.00 H new ATOM 0 HB2 LYS A 19 1.290 -10.139 4.192 1.00 0.00 H new ATOM 0 HB3 LYS A 19 0.493 -8.845 5.065 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -0.695 -10.572 2.867 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -1.131 -10.572 4.564 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -1.536 -8.259 2.624 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -2.788 -9.340 3.204 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -2.512 -8.537 5.492 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -1.107 -7.591 5.041 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -3.075 -6.214 5.200 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -2.513 -6.239 3.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -3.875 -7.155 4.035 1.00 0.00 H new ATOM 307 N VAL A 20 3.439 -8.144 2.651 1.00 0.00 N ATOM 308 CA VAL A 20 4.787 -7.642 2.875 1.00 0.00 C ATOM 309 C VAL A 20 5.162 -6.647 1.782 1.00 0.00 C ATOM 310 O VAL A 20 5.172 -6.991 0.600 1.00 0.00 O ATOM 311 CB VAL A 20 5.826 -8.785 2.905 1.00 0.00 C ATOM 312 CG1 VAL A 20 7.222 -8.243 3.180 1.00 0.00 C ATOM 313 CG2 VAL A 20 5.444 -9.827 3.946 1.00 0.00 C ATOM 0 H VAL A 20 3.347 -8.764 1.846 1.00 0.00 H new ATOM 0 HA VAL A 20 4.796 -7.149 3.847 1.00 0.00 H new ATOM 0 HB VAL A 20 5.834 -9.262 1.925 1.00 0.00 H new ATOM 0 HG11 VAL A 20 7.936 -9.067 3.196 1.00 0.00 H new ATOM 0 HG12 VAL A 20 7.499 -7.538 2.396 1.00 0.00 H new ATOM 0 HG13 VAL A 20 7.232 -7.736 4.145 1.00 0.00 H new ATOM 0 HG21 VAL A 20 6.187 -10.624 3.953 1.00 0.00 H new ATOM 0 HG22 VAL A 20 5.404 -9.360 4.930 1.00 0.00 H new ATOM 0 HG23 VAL A 20 4.467 -10.244 3.702 1.00 0.00 H new ATOM 323 N CYS A 21 5.454 -5.416 2.177 1.00 0.00 N ATOM 324 CA CYS A 21 5.810 -4.374 1.226 1.00 0.00 C ATOM 325 C CYS A 21 7.308 -4.367 0.944 1.00 0.00 C ATOM 326 O CYS A 21 8.124 -4.534 1.854 1.00 0.00 O ATOM 327 CB CYS A 21 5.367 -3.007 1.750 1.00 0.00 C ATOM 328 SG CYS A 21 3.573 -2.714 1.601 1.00 0.00 S ATOM 0 H CYS A 21 5.451 -5.115 3.151 1.00 0.00 H new ATOM 0 HA CYS A 21 5.293 -4.584 0.290 1.00 0.00 H new ATOM 0 HB2 CYS A 21 5.655 -2.918 2.797 1.00 0.00 H new ATOM 0 HB3 CYS A 21 5.900 -2.228 1.205 1.00 0.00 H new ATOM 333 N PRO A 22 7.681 -4.199 -0.334 1.00 0.00 N ATOM 334 CA PRO A 22 9.081 -4.075 -0.744 1.00 0.00 C ATOM 335 C PRO A 22 9.691 -2.766 -0.268 1.00 0.00 C ATOM 336 O PRO A 22 8.977 -1.803 0.006 1.00 0.00 O ATOM 337 CB PRO A 22 9.022 -4.091 -2.270 1.00 0.00 C ATOM 338 CG PRO A 22 7.636 -3.674 -2.615 1.00 0.00 C ATOM 339 CD PRO A 22 6.759 -4.122 -1.481 1.00 0.00 C ATOM 0 HA PRO A 22 9.697 -4.869 -0.323 1.00 0.00 H new ATOM 0 HB2 PRO A 22 9.756 -3.409 -2.699 1.00 0.00 H new ATOM 0 HB3 PRO A 22 9.243 -5.084 -2.662 1.00 0.00 H new ATOM 0 HG2 PRO A 22 7.578 -2.594 -2.746 1.00 0.00 H new ATOM 0 HG3 PRO A 22 7.317 -4.127 -3.554 1.00 0.00 H new ATOM 0 HD2 PRO A 22 5.950 -3.415 -1.297 1.00 0.00 H new ATOM 0 HD3 PRO A 22 6.298 -5.087 -1.689 1.00 0.00 H new ATOM 347 N LYS A 23 11.005 -2.729 -0.159 1.00 0.00 N ATOM 348 CA LYS A 23 11.688 -1.517 0.247 1.00 0.00 C ATOM 349 C LYS A 23 11.994 -0.630 -0.955 1.00 0.00 C ATOM 350 O LYS A 23 12.218 -1.122 -2.063 1.00 0.00 O ATOM 351 CB LYS A 23 12.981 -1.845 1.000 1.00 0.00 C ATOM 352 CG LYS A 23 12.759 -2.580 2.312 1.00 0.00 C ATOM 353 CD LYS A 23 11.720 -1.876 3.171 1.00 0.00 C ATOM 354 CE LYS A 23 11.659 -2.450 4.578 1.00 0.00 C ATOM 355 NZ LYS A 23 11.268 -3.882 4.585 1.00 0.00 N ATOM 0 H LYS A 23 11.619 -3.522 -0.345 1.00 0.00 H new ATOM 0 HA LYS A 23 11.022 -0.973 0.917 1.00 0.00 H new ATOM 0 HB2 LYS A 23 13.620 -2.452 0.358 1.00 0.00 H new ATOM 0 HB3 LYS A 23 13.519 -0.918 1.200 1.00 0.00 H new ATOM 0 HG2 LYS A 23 12.435 -3.601 2.109 1.00 0.00 H new ATOM 0 HG3 LYS A 23 13.700 -2.647 2.858 1.00 0.00 H new ATOM 0 HD2 LYS A 23 11.953 -0.813 3.223 1.00 0.00 H new ATOM 0 HD3 LYS A 23 10.741 -1.965 2.701 1.00 0.00 H new ATOM 0 HE2 LYS A 23 12.632 -2.339 5.056 1.00 0.00 H new ATOM 0 HE3 LYS A 23 10.946 -1.878 5.171 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 11.157 -4.207 5.567 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 10.367 -3.998 4.078 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 12.005 -4.445 4.115 1.00 0.00 H new ATOM 369 N PRO A 24 12.008 0.692 -0.742 1.00 0.00 N ATOM 370 CA PRO A 24 11.672 1.292 0.531 1.00 0.00 C ATOM 371 C PRO A 24 10.216 1.732 0.562 1.00 0.00 C ATOM 372 O PRO A 24 9.841 2.719 -0.077 1.00 0.00 O ATOM 373 CB PRO A 24 12.609 2.497 0.564 1.00 0.00 C ATOM 374 CG PRO A 24 12.906 2.819 -0.876 1.00 0.00 C ATOM 375 CD PRO A 24 12.290 1.727 -1.724 1.00 0.00 C ATOM 0 HA PRO A 24 11.785 0.619 1.381 1.00 0.00 H new ATOM 0 HB2 PRO A 24 12.141 3.344 1.066 1.00 0.00 H new ATOM 0 HB3 PRO A 24 13.523 2.267 1.111 1.00 0.00 H new ATOM 0 HG2 PRO A 24 12.493 3.791 -1.144 1.00 0.00 H new ATOM 0 HG3 PRO A 24 13.982 2.873 -1.043 1.00 0.00 H new ATOM 0 HD2 PRO A 24 11.385 2.066 -2.229 1.00 0.00 H new ATOM 0 HD3 PRO A 24 12.974 1.378 -2.497 1.00 0.00 H new ATOM 383 N PHE A 25 9.422 1.046 1.353 1.00 0.00 N ATOM 384 CA PHE A 25 7.999 1.330 1.463 1.00 0.00 C ATOM 385 C PHE A 25 7.472 0.820 2.792 1.00 0.00 C ATOM 386 O PHE A 25 8.064 -0.073 3.405 1.00 0.00 O ATOM 387 CB PHE A 25 7.211 0.675 0.316 1.00 0.00 C ATOM 388 CG PHE A 25 7.344 1.376 -1.016 1.00 0.00 C ATOM 389 CD1 PHE A 25 8.366 1.062 -1.909 1.00 0.00 C ATOM 390 CD2 PHE A 25 6.439 2.360 -1.368 1.00 0.00 C ATOM 391 CE1 PHE A 25 8.472 1.724 -3.117 1.00 0.00 C ATOM 392 CE2 PHE A 25 6.536 3.023 -2.571 1.00 0.00 C ATOM 393 CZ PHE A 25 7.556 2.706 -3.451 1.00 0.00 C ATOM 0 H PHE A 25 9.739 0.275 1.940 1.00 0.00 H new ATOM 0 HA PHE A 25 7.865 2.410 1.402 1.00 0.00 H new ATOM 0 HB2 PHE A 25 7.546 -0.356 0.205 1.00 0.00 H new ATOM 0 HB3 PHE A 25 6.157 0.640 0.590 1.00 0.00 H new ATOM 0 HD1 PHE A 25 9.082 0.294 -1.655 1.00 0.00 H new ATOM 0 HD2 PHE A 25 5.641 2.614 -0.686 1.00 0.00 H new ATOM 0 HE1 PHE A 25 9.270 1.475 -3.801 1.00 0.00 H new ATOM 0 HE2 PHE A 25 5.818 3.788 -2.827 1.00 0.00 H new ATOM 0 HZ PHE A 25 7.637 3.223 -4.396 1.00 0.00 H new ATOM 403 N ALA A 26 6.371 1.390 3.234 1.00 0.00 N ATOM 404 CA ALA A 26 5.738 0.976 4.470 1.00 0.00 C ATOM 405 C ALA A 26 4.379 0.366 4.182 1.00 0.00 C ATOM 406 O ALA A 26 3.669 0.825 3.286 1.00 0.00 O ATOM 407 CB ALA A 26 5.593 2.164 5.412 1.00 0.00 C ATOM 0 H ALA A 26 5.891 2.149 2.750 1.00 0.00 H new ATOM 0 HA ALA A 26 6.365 0.225 4.950 1.00 0.00 H new ATOM 0 HB1 ALA A 26 5.116 1.839 6.337 1.00 0.00 H new ATOM 0 HB2 ALA A 26 6.578 2.573 5.636 1.00 0.00 H new ATOM 0 HB3 ALA A 26 4.981 2.931 4.938 1.00 0.00 H new ATOM 413 N ALA A 27 4.030 -0.680 4.924 1.00 0.00 N ATOM 414 CA ALA A 27 2.720 -1.295 4.801 1.00 0.00 C ATOM 415 C ALA A 27 1.660 -0.362 5.366 1.00 0.00 C ATOM 416 O ALA A 27 1.342 -0.398 6.560 1.00 0.00 O ATOM 417 CB ALA A 27 2.690 -2.644 5.508 1.00 0.00 C ATOM 0 H ALA A 27 4.639 -1.117 5.616 1.00 0.00 H new ATOM 0 HA ALA A 27 2.508 -1.468 3.746 1.00 0.00 H new ATOM 0 HB1 ALA A 27 1.700 -3.088 5.404 1.00 0.00 H new ATOM 0 HB2 ALA A 27 3.433 -3.305 5.062 1.00 0.00 H new ATOM 0 HB3 ALA A 27 2.916 -2.506 6.565 1.00 0.00 H new ATOM 423 N PHE A 28 1.143 0.487 4.500 1.00 0.00 N ATOM 424 CA PHE A 28 0.162 1.484 4.872 1.00 0.00 C ATOM 425 C PHE A 28 -1.224 0.857 4.905 1.00 0.00 C ATOM 426 O PHE A 28 -1.887 0.757 3.874 1.00 0.00 O ATOM 427 CB PHE A 28 0.215 2.653 3.872 1.00 0.00 C ATOM 428 CG PHE A 28 -0.696 3.808 4.192 1.00 0.00 C ATOM 429 CD1 PHE A 28 -0.176 4.994 4.679 1.00 0.00 C ATOM 430 CD2 PHE A 28 -2.067 3.714 4.002 1.00 0.00 C ATOM 431 CE1 PHE A 28 -1.000 6.060 4.969 1.00 0.00 C ATOM 432 CE2 PHE A 28 -2.897 4.776 4.292 1.00 0.00 C ATOM 433 CZ PHE A 28 -2.364 5.950 4.776 1.00 0.00 C ATOM 0 H PHE A 28 1.394 0.504 3.512 1.00 0.00 H new ATOM 0 HA PHE A 28 0.385 1.868 5.867 1.00 0.00 H new ATOM 0 HB2 PHE A 28 1.240 3.022 3.821 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -0.037 2.275 2.881 1.00 0.00 H new ATOM 0 HD1 PHE A 28 0.889 5.086 4.834 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -2.490 2.796 3.622 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -0.580 6.981 5.347 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -3.963 4.687 4.140 1.00 0.00 H new ATOM 0 HZ PHE A 28 -3.011 6.784 5.004 1.00 0.00 H new ATOM 443 N GLY A 29 -1.618 0.388 6.087 1.00 0.00 N ATOM 444 CA GLY A 29 -2.954 -0.128 6.301 1.00 0.00 C ATOM 445 C GLY A 29 -3.409 -1.073 5.216 1.00 0.00 C ATOM 446 O GLY A 29 -2.941 -2.211 5.131 1.00 0.00 O ATOM 0 H GLY A 29 -1.020 0.358 6.913 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -2.987 -0.644 7.260 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -3.653 0.706 6.363 1.00 0.00 H new ATOM 450 N THR A 30 -4.299 -0.584 4.369 1.00 0.00 N ATOM 451 CA THR A 30 -4.885 -1.387 3.318 1.00 0.00 C ATOM 452 C THR A 30 -5.163 -0.561 2.072 1.00 0.00 C ATOM 453 O THR A 30 -5.291 0.661 2.116 1.00 0.00 O ATOM 454 CB THR A 30 -6.188 -2.038 3.800 1.00 0.00 C ATOM 455 OG1 THR A 30 -6.946 -1.096 4.574 1.00 0.00 O ATOM 456 CG2 THR A 30 -5.883 -3.266 4.638 1.00 0.00 C ATOM 0 H THR A 30 -4.633 0.380 4.393 1.00 0.00 H new ATOM 0 HA THR A 30 -4.163 -2.163 3.063 1.00 0.00 H new ATOM 0 HB THR A 30 -6.772 -2.341 2.931 1.00 0.00 H new ATOM 0 HG1 THR A 30 -7.778 -1.516 4.878 1.00 0.00 H new ATOM 0 HG21 THR A 30 -6.816 -3.718 4.974 1.00 0.00 H new ATOM 0 HG22 THR A 30 -5.326 -3.986 4.039 1.00 0.00 H new ATOM 0 HG23 THR A 30 -5.288 -2.977 5.504 1.00 0.00 H new ATOM 464 N CYS A 31 -5.194 -1.256 0.966 1.00 0.00 N ATOM 465 CA CYS A 31 -5.626 -0.725 -0.302 1.00 0.00 C ATOM 466 C CYS A 31 -6.937 -1.381 -0.655 1.00 0.00 C ATOM 467 O CYS A 31 -7.596 -1.895 0.243 1.00 0.00 O ATOM 468 CB CYS A 31 -4.575 -0.962 -1.376 1.00 0.00 C ATOM 469 SG CYS A 31 -3.373 0.396 -1.523 1.00 0.00 S ATOM 0 H CYS A 31 -4.912 -2.235 0.920 1.00 0.00 H new ATOM 0 HA CYS A 31 -5.762 0.354 -0.234 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.042 -1.887 -1.155 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.072 -1.103 -2.336 1.00 0.00 H new ATOM 474 N SER A 32 -7.304 -1.338 -1.937 1.00 0.00 N ATOM 475 CA SER A 32 -8.575 -1.847 -2.438 1.00 0.00 C ATOM 476 C SER A 32 -9.231 -2.864 -1.505 1.00 0.00 C ATOM 477 O SER A 32 -8.764 -4.000 -1.363 1.00 0.00 O ATOM 478 CB SER A 32 -8.317 -2.490 -3.790 1.00 0.00 C ATOM 479 OG SER A 32 -7.378 -1.727 -4.536 1.00 0.00 O ATOM 0 H SER A 32 -6.713 -0.940 -2.667 1.00 0.00 H new ATOM 0 HA SER A 32 -9.269 -1.009 -2.511 1.00 0.00 H new ATOM 0 HB2 SER A 32 -7.941 -3.504 -3.651 1.00 0.00 H new ATOM 0 HB3 SER A 32 -9.252 -2.570 -4.345 1.00 0.00 H new ATOM 0 HG SER A 32 -7.342 -2.062 -5.456 1.00 0.00 H new ATOM 485 N TRP A 33 -10.314 -2.411 -0.865 1.00 0.00 N ATOM 486 CA TRP A 33 -11.074 -3.214 0.085 1.00 0.00 C ATOM 487 C TRP A 33 -10.200 -3.608 1.278 1.00 0.00 C ATOM 488 O TRP A 33 -9.771 -2.747 2.045 1.00 0.00 O ATOM 489 CB TRP A 33 -11.661 -4.441 -0.618 1.00 0.00 C ATOM 490 CG TRP A 33 -12.289 -4.096 -1.934 1.00 0.00 C ATOM 491 CD1 TRP A 33 -11.852 -4.462 -3.176 1.00 0.00 C ATOM 492 CD2 TRP A 33 -13.441 -3.274 -2.139 1.00 0.00 C ATOM 493 NE1 TRP A 33 -12.684 -3.941 -4.138 1.00 0.00 N ATOM 494 CE2 TRP A 33 -13.666 -3.206 -3.526 1.00 0.00 C ATOM 495 CE3 TRP A 33 -14.313 -2.598 -1.280 1.00 0.00 C ATOM 496 CZ2 TRP A 33 -14.726 -2.486 -4.073 1.00 0.00 C ATOM 497 CZ3 TRP A 33 -15.359 -1.883 -1.824 1.00 0.00 C ATOM 498 CH2 TRP A 33 -15.559 -1.833 -3.210 1.00 0.00 C ATOM 0 H TRP A 33 -10.686 -1.470 -0.996 1.00 0.00 H new ATOM 0 HA TRP A 33 -11.902 -2.621 0.472 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -10.874 -5.178 -0.776 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -12.407 -4.905 0.028 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -10.982 -5.071 -3.373 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -12.587 -4.079 -5.144 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -14.170 -2.635 -0.210 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -14.883 -2.446 -5.141 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -16.036 -1.352 -1.171 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -16.389 -1.266 -3.604 1.00 0.00 H new ATOM 509 N ARG A 34 -9.965 -4.897 1.450 1.00 0.00 N ATOM 510 CA ARG A 34 -8.956 -5.369 2.390 1.00 0.00 C ATOM 511 C ARG A 34 -8.085 -6.406 1.700 1.00 0.00 C ATOM 512 O ARG A 34 -7.484 -7.275 2.334 1.00 0.00 O ATOM 513 CB ARG A 34 -9.591 -5.942 3.662 1.00 0.00 C ATOM 514 CG ARG A 34 -10.549 -7.093 3.416 1.00 0.00 C ATOM 515 CD ARG A 34 -11.065 -7.672 4.722 1.00 0.00 C ATOM 516 NE ARG A 34 -9.990 -8.237 5.540 1.00 0.00 N ATOM 517 CZ ARG A 34 -10.187 -8.894 6.682 1.00 0.00 C ATOM 518 NH1 ARG A 34 -11.420 -9.065 7.150 1.00 0.00 N ATOM 519 NH2 ARG A 34 -9.150 -9.381 7.357 1.00 0.00 N ATOM 0 H ARG A 34 -10.458 -5.638 0.952 1.00 0.00 H new ATOM 0 HA ARG A 34 -8.341 -4.524 2.700 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -8.798 -6.280 4.329 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -10.124 -5.144 4.179 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -11.388 -6.747 2.812 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -10.045 -7.872 2.844 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -11.577 -6.892 5.286 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -11.802 -8.446 4.508 1.00 0.00 H new ATOM 0 HE ARG A 34 -9.030 -8.120 5.215 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -12.217 -8.693 6.634 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -11.568 -9.568 8.025 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -8.203 -9.252 7.000 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -9.301 -9.884 8.231 1.00 0.00 H new ATOM 533 N GLN A 35 -8.026 -6.296 0.382 1.00 0.00 N ATOM 534 CA GLN A 35 -7.372 -7.290 -0.449 1.00 0.00 C ATOM 535 C GLN A 35 -5.926 -6.913 -0.700 1.00 0.00 C ATOM 536 O GLN A 35 -5.026 -7.750 -0.617 1.00 0.00 O ATOM 537 CB GLN A 35 -8.106 -7.404 -1.780 1.00 0.00 C ATOM 538 CG GLN A 35 -9.554 -7.828 -1.637 1.00 0.00 C ATOM 539 CD GLN A 35 -9.702 -9.309 -1.338 1.00 0.00 C ATOM 540 OE1 GLN A 35 -9.781 -10.130 -2.251 1.00 0.00 O ATOM 541 NE2 GLN A 35 -9.753 -9.659 -0.065 1.00 0.00 N ATOM 0 H GLN A 35 -8.429 -5.517 -0.139 1.00 0.00 H new ATOM 0 HA GLN A 35 -7.397 -8.248 0.071 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -8.066 -6.442 -2.292 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -7.586 -8.123 -2.412 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -10.020 -7.251 -0.838 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -10.090 -7.591 -2.556 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -9.684 -8.948 0.663 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -9.861 -10.641 0.190 1.00 0.00 H new ATOM 550 N LYS A 36 -5.707 -5.648 -0.997 1.00 0.00 N ATOM 551 CA LYS A 36 -4.380 -5.175 -1.330 1.00 0.00 C ATOM 552 C LYS A 36 -3.824 -4.364 -0.171 1.00 0.00 C ATOM 553 O LYS A 36 -4.581 -3.775 0.595 1.00 0.00 O ATOM 554 CB LYS A 36 -4.419 -4.321 -2.606 1.00 0.00 C ATOM 555 CG LYS A 36 -5.213 -4.942 -3.754 1.00 0.00 C ATOM 556 CD LYS A 36 -5.117 -4.110 -5.028 1.00 0.00 C ATOM 557 CE LYS A 36 -3.702 -4.083 -5.591 1.00 0.00 C ATOM 558 NZ LYS A 36 -3.611 -3.275 -6.839 1.00 0.00 N ATOM 0 H LYS A 36 -6.431 -4.930 -1.014 1.00 0.00 H new ATOM 0 HA LYS A 36 -3.732 -6.033 -1.512 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -4.850 -3.349 -2.366 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -3.397 -4.143 -2.941 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -4.842 -5.948 -3.949 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -6.259 -5.039 -3.462 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -5.797 -4.516 -5.777 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -5.443 -3.091 -4.820 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -3.023 -3.673 -4.844 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -3.374 -5.102 -5.795 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -2.631 -3.284 -7.188 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -4.239 -3.681 -7.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -3.899 -2.296 -6.640 1.00 0.00 H new ATOM 572 N THR A 37 -2.515 -4.362 -0.023 1.00 0.00 N ATOM 573 CA THR A 37 -1.863 -3.540 0.981 1.00 0.00 C ATOM 574 C THR A 37 -1.282 -2.302 0.307 1.00 0.00 C ATOM 575 O THR A 37 -0.840 -2.371 -0.844 1.00 0.00 O ATOM 576 CB THR A 37 -0.743 -4.324 1.694 1.00 0.00 C ATOM 577 OG1 THR A 37 -1.254 -5.581 2.161 1.00 0.00 O ATOM 578 CG2 THR A 37 -0.177 -3.538 2.872 1.00 0.00 C ATOM 0 H THR A 37 -1.877 -4.923 -0.588 1.00 0.00 H new ATOM 0 HA THR A 37 -2.598 -3.247 1.730 1.00 0.00 H new ATOM 0 HB THR A 37 0.060 -4.491 0.976 1.00 0.00 H new ATOM 0 HG1 THR A 37 -0.863 -6.309 1.634 1.00 0.00 H new ATOM 0 HG21 THR A 37 0.610 -4.119 3.352 1.00 0.00 H new ATOM 0 HG22 THR A 37 0.235 -2.594 2.515 1.00 0.00 H new ATOM 0 HG23 THR A 37 -0.971 -3.338 3.591 1.00 0.00 H new ATOM 586 N CYS A 38 -1.312 -1.171 0.994 1.00 0.00 N ATOM 587 CA CYS A 38 -0.751 0.049 0.448 1.00 0.00 C ATOM 588 C CYS A 38 0.729 0.129 0.763 1.00 0.00 C ATOM 589 O CYS A 38 1.144 -0.117 1.893 1.00 0.00 O ATOM 590 CB CYS A 38 -1.469 1.275 1.007 1.00 0.00 C ATOM 591 SG CYS A 38 -0.716 2.858 0.508 1.00 0.00 S ATOM 0 H CYS A 38 -1.717 -1.075 1.925 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.887 0.033 -0.633 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -2.508 1.258 0.678 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -1.478 1.215 2.095 1.00 0.00 H new ATOM 596 N CYS A 39 1.523 0.450 -0.237 1.00 0.00 N ATOM 597 CA CYS A 39 2.947 0.610 -0.046 1.00 0.00 C ATOM 598 C CYS A 39 3.356 2.029 -0.394 1.00 0.00 C ATOM 599 O CYS A 39 3.314 2.433 -1.559 1.00 0.00 O ATOM 600 CB CYS A 39 3.717 -0.399 -0.893 1.00 0.00 C ATOM 601 SG CYS A 39 3.299 -2.134 -0.518 1.00 0.00 S ATOM 0 H CYS A 39 1.204 0.605 -1.193 1.00 0.00 H new ATOM 0 HA CYS A 39 3.188 0.423 1.001 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.516 -0.205 -1.947 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.786 -0.250 -0.739 1.00 0.00 H new ATOM 606 N VAL A 40 3.720 2.785 0.630 1.00 0.00 N ATOM 607 CA VAL A 40 4.152 4.161 0.462 1.00 0.00 C ATOM 608 C VAL A 40 5.404 4.423 1.287 1.00 0.00 C ATOM 609 O VAL A 40 5.494 3.901 2.420 1.00 0.00 O ATOM 610 CB VAL A 40 3.046 5.167 0.851 1.00 0.00 C ATOM 611 CG1 VAL A 40 1.964 5.214 -0.212 1.00 0.00 C ATOM 612 CG2 VAL A 40 2.433 4.802 2.183 1.00 0.00 C ATOM 613 OXT VAL A 40 6.295 5.154 0.808 1.00 0.00 O ATOM 0 H VAL A 40 3.724 2.462 1.598 1.00 0.00 H new ATOM 0 HA VAL A 40 4.374 4.306 -0.595 1.00 0.00 H new ATOM 0 HB VAL A 40 3.506 6.152 0.932 1.00 0.00 H new ATOM 0 HG11 VAL A 40 1.195 5.929 0.082 1.00 0.00 H new ATOM 0 HG12 VAL A 40 2.401 5.522 -1.162 1.00 0.00 H new ATOM 0 HG13 VAL A 40 1.518 4.226 -0.321 1.00 0.00 H new ATOM 0 HG21 VAL A 40 1.657 5.524 2.436 1.00 0.00 H new ATOM 0 HG22 VAL A 40 1.995 3.806 2.121 1.00 0.00 H new ATOM 0 HG23 VAL A 40 3.204 4.813 2.953 1.00 0.00 H new TER 623 VAL A 40