USER MOD reduce.3.24.130724 H: found=0, std=0, add=379, rem=0, adj=24 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 14 LYS NZ :NH3+ -130:sc= -0.56 (180deg=-0.153) USER MOD Set 1.2: A 45 ASN :FLIP amide:sc= -0.563 F(o=-4!,f=-1.1) USER MOD Set 2.1: A 6 GLN : amide:sc= -1.53 K(o=-4.3,f=-7!) USER MOD Set 2.2: A 21 THR OG1 : rot 180:sc= -0.28 USER MOD Set 2.3: A 41 ASN :FLIP amide:sc= -2.53! C(o=-6.7!,f=-4.3!) USER MOD Set 3.1: A 22 TYR OH : rot 103:sc= 0.182 USER MOD Set 3.2: A 24 GLN : amide:sc= 0.165 X(o=0.35,f=-0.023) USER MOD Set 3.3: A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 LYS N :NH3+ -111:sc= -0.0415 (180deg=-0.479) USER MOD Single : A 1 LYS NZ :NH3+ -143:sc= -0.145 (180deg=-0.603) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.00533 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 110:sc= -1.69 USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.047 USER MOD Single : A 16 LYS NZ :NH3+ -138:sc= -1.12 (180deg=-3.6!) USER MOD Single : A 17 LYS NZ :NH3+ -172:sc= -0.262 (180deg=-0.385) USER MOD Single : A 18 LYS NZ :NH3+ -167:sc=-0.00892 (180deg=-0.135) USER MOD Single : A 19 ASN : amide:sc=-0.00805 K(o=-0.008,f=-0.56) USER MOD Single : A 20 CYS SG : rot 142:sc= 0.343 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 GLN :FLIP amide:sc= -2.48! C(o=-4.8!,f=-2.5!) USER MOD Single : A 27 THR OG1 : rot 57:sc= 0.578 USER MOD Single : A 29 SER OG : rot 180:sc= -0.304 USER MOD Single : A 34 MET CE :methyl -161:sc= -0.423 (180deg=-1.07) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ 162:sc= -0.91 (180deg=-1.47!) USER MOD Single : A 50 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 2.947 11.540 8.284 1.00 0.00 N ATOM 2 CA LYS A 1 1.939 11.548 9.380 1.00 0.00 C ATOM 3 C LYS A 1 0.677 10.785 8.969 1.00 0.00 C ATOM 4 O LYS A 1 -0.437 11.269 8.999 1.00 0.00 O ATOM 5 CB LYS A 1 1.648 13.032 9.736 1.00 0.00 C ATOM 6 CG LYS A 1 2.834 13.483 10.623 1.00 0.00 C ATOM 7 CD LYS A 1 2.866 15.000 10.854 1.00 0.00 C ATOM 8 CE LYS A 1 3.233 15.756 9.554 1.00 0.00 C ATOM 9 NZ LYS A 1 4.526 15.256 8.999 1.00 0.00 N ATOM 0 H1 LYS A 1 3.759 10.954 8.564 1.00 0.00 H new ATOM 0 H2 LYS A 1 2.518 11.149 7.421 1.00 0.00 H new ATOM 0 H3 LYS A 1 3.269 12.512 8.101 1.00 0.00 H new ATOM 0 HA LYS A 1 2.320 11.034 10.263 1.00 0.00 H new ATOM 0 HB2 LYS A 1 1.575 13.644 8.837 1.00 0.00 H new ATOM 0 HB3 LYS A 1 0.701 13.130 10.267 1.00 0.00 H new ATOM 0 HG2 LYS A 1 2.774 12.975 11.586 1.00 0.00 H new ATOM 0 HG3 LYS A 1 3.769 13.172 10.156 1.00 0.00 H new ATOM 0 HD2 LYS A 1 1.893 15.337 11.211 1.00 0.00 H new ATOM 0 HD3 LYS A 1 3.591 15.237 11.633 1.00 0.00 H new ATOM 0 HE2 LYS A 1 2.441 15.627 8.816 1.00 0.00 H new ATOM 0 HE3 LYS A 1 3.308 16.824 9.758 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 5.060 16.051 8.594 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 5.083 14.816 9.759 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 4.336 14.553 8.257 1.00 0.00 H new ATOM 25 N THR A 2 0.964 9.569 8.587 1.00 0.00 N ATOM 26 CA THR A 2 -0.062 8.581 8.139 1.00 0.00 C ATOM 27 C THR A 2 0.264 7.313 8.965 1.00 0.00 C ATOM 28 O THR A 2 1.148 7.365 9.800 1.00 0.00 O ATOM 29 CB THR A 2 0.096 8.373 6.589 1.00 0.00 C ATOM 30 OG1 THR A 2 -0.990 7.539 6.201 1.00 0.00 O ATOM 31 CG2 THR A 2 1.353 7.575 6.204 1.00 0.00 C ATOM 0 H THR A 2 1.916 9.204 8.567 1.00 0.00 H new ATOM 0 HA THR A 2 -1.098 8.882 8.297 1.00 0.00 H new ATOM 0 HB THR A 2 0.143 9.356 6.121 1.00 0.00 H new ATOM 0 HG1 THR A 2 -0.947 7.373 5.236 1.00 0.00 H new ATOM 0 HG21 THR A 2 1.399 7.469 5.120 1.00 0.00 H new ATOM 0 HG22 THR A 2 2.240 8.102 6.555 1.00 0.00 H new ATOM 0 HG23 THR A 2 1.312 6.587 6.664 1.00 0.00 H new ATOM 39 N GLY A 3 -0.420 6.220 8.733 1.00 0.00 N ATOM 40 CA GLY A 3 -0.124 4.975 9.530 1.00 0.00 C ATOM 41 C GLY A 3 0.338 3.761 8.717 1.00 0.00 C ATOM 42 O GLY A 3 -0.273 2.709 8.772 1.00 0.00 O ATOM 0 H GLY A 3 -1.161 6.129 8.038 1.00 0.00 H new ATOM 0 HA2 GLY A 3 0.645 5.211 10.266 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -1.021 4.698 10.084 1.00 0.00 H new ATOM 46 N GLY A 4 1.408 3.952 7.986 1.00 0.00 N ATOM 47 CA GLY A 4 1.985 2.856 7.141 1.00 0.00 C ATOM 48 C GLY A 4 3.514 2.795 7.273 1.00 0.00 C ATOM 49 O GLY A 4 4.109 3.595 7.970 1.00 0.00 O ATOM 0 H GLY A 4 1.916 4.835 7.937 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.554 1.900 7.438 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.714 3.018 6.098 1.00 0.00 H new ATOM 53 N THR A 5 4.098 1.835 6.594 1.00 0.00 N ATOM 54 CA THR A 5 5.585 1.651 6.621 1.00 0.00 C ATOM 55 C THR A 5 6.191 1.727 5.218 1.00 0.00 C ATOM 56 O THR A 5 5.549 1.338 4.262 1.00 0.00 O ATOM 57 CB THR A 5 5.935 0.270 7.232 1.00 0.00 C ATOM 58 OG1 THR A 5 5.112 -0.706 6.596 1.00 0.00 O ATOM 59 CG2 THR A 5 5.565 0.195 8.720 1.00 0.00 C ATOM 0 H THR A 5 3.599 1.161 6.013 1.00 0.00 H new ATOM 0 HA THR A 5 6.000 2.456 7.227 1.00 0.00 H new ATOM 0 HB THR A 5 7.005 0.108 7.100 1.00 0.00 H new ATOM 0 HG1 THR A 5 5.313 -1.592 6.962 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.826 -0.788 9.111 1.00 0.00 H new ATOM 0 HG22 THR A 5 6.112 0.961 9.270 1.00 0.00 H new ATOM 0 HG23 THR A 5 4.494 0.359 8.837 1.00 0.00 H new ATOM 67 N GLN A 6 7.409 2.213 5.148 1.00 0.00 N ATOM 68 CA GLN A 6 8.117 2.332 3.833 1.00 0.00 C ATOM 69 C GLN A 6 8.607 0.913 3.606 1.00 0.00 C ATOM 70 O GLN A 6 9.415 0.383 4.345 1.00 0.00 O ATOM 71 CB GLN A 6 9.288 3.332 3.955 1.00 0.00 C ATOM 72 CG GLN A 6 8.715 4.761 4.117 1.00 0.00 C ATOM 73 CD GLN A 6 8.015 5.275 2.835 1.00 0.00 C ATOM 74 OE1 GLN A 6 7.358 6.297 2.860 1.00 0.00 O ATOM 75 NE2 GLN A 6 8.122 4.629 1.704 1.00 0.00 N ATOM 0 H GLN A 6 7.947 2.535 5.953 1.00 0.00 H new ATOM 0 HA GLN A 6 7.500 2.704 3.015 1.00 0.00 H new ATOM 0 HB2 GLN A 6 9.913 3.078 4.811 1.00 0.00 H new ATOM 0 HB3 GLN A 6 9.922 3.279 3.070 1.00 0.00 H new ATOM 0 HG2 GLN A 6 8.004 4.771 4.943 1.00 0.00 H new ATOM 0 HG3 GLN A 6 9.522 5.443 4.383 1.00 0.00 H new ATOM 0 HE21 GLN A 6 8.668 3.769 1.658 1.00 0.00 H new ATOM 0 HE22 GLN A 6 7.659 4.985 0.868 1.00 0.00 H new ATOM 84 N THR A 7 8.068 0.367 2.556 1.00 0.00 N ATOM 85 CA THR A 7 8.370 -1.026 2.140 1.00 0.00 C ATOM 86 C THR A 7 9.040 -1.153 0.770 1.00 0.00 C ATOM 87 O THR A 7 9.945 -1.948 0.606 1.00 0.00 O ATOM 88 CB THR A 7 7.009 -1.715 2.239 1.00 0.00 C ATOM 89 OG1 THR A 7 7.233 -3.053 1.840 1.00 0.00 O ATOM 90 CG2 THR A 7 5.982 -1.096 1.247 1.00 0.00 C ATOM 0 H THR A 7 7.406 0.848 1.947 1.00 0.00 H new ATOM 0 HA THR A 7 9.125 -1.492 2.773 1.00 0.00 H new ATOM 0 HB THR A 7 6.610 -1.615 3.248 1.00 0.00 H new ATOM 0 HG1 THR A 7 7.150 -3.644 2.617 1.00 0.00 H new ATOM 0 HG21 THR A 7 5.026 -1.610 1.345 1.00 0.00 H new ATOM 0 HG22 THR A 7 5.850 -0.038 1.473 1.00 0.00 H new ATOM 0 HG23 THR A 7 6.350 -1.205 0.227 1.00 0.00 H new ATOM 98 N ASP A 8 8.576 -0.366 -0.166 1.00 0.00 N ATOM 99 CA ASP A 8 9.137 -0.383 -1.552 1.00 0.00 C ATOM 100 C ASP A 8 9.154 -1.797 -2.173 1.00 0.00 C ATOM 101 O ASP A 8 10.203 -2.353 -2.440 1.00 0.00 O ATOM 102 CB ASP A 8 10.578 0.214 -1.485 1.00 0.00 C ATOM 103 CG ASP A 8 10.601 1.466 -0.570 1.00 0.00 C ATOM 104 OD1 ASP A 8 9.685 2.267 -0.688 1.00 0.00 O ATOM 105 OD2 ASP A 8 11.547 1.541 0.199 1.00 0.00 O ATOM 0 H ASP A 8 7.817 0.301 -0.026 1.00 0.00 H new ATOM 0 HA ASP A 8 8.497 0.214 -2.202 1.00 0.00 H new ATOM 0 HB2 ASP A 8 11.272 -0.535 -1.104 1.00 0.00 H new ATOM 0 HB3 ASP A 8 10.915 0.481 -2.487 1.00 0.00 H new ATOM 110 N LEU A 9 7.970 -2.324 -2.380 1.00 0.00 N ATOM 111 CA LEU A 9 7.819 -3.688 -2.982 1.00 0.00 C ATOM 112 C LEU A 9 7.190 -3.482 -4.358 1.00 0.00 C ATOM 113 O LEU A 9 7.509 -4.183 -5.298 1.00 0.00 O ATOM 114 CB LEU A 9 6.866 -4.628 -2.160 1.00 0.00 C ATOM 115 CG LEU A 9 6.589 -4.172 -0.708 1.00 0.00 C ATOM 116 CD1 LEU A 9 5.384 -3.267 -0.715 1.00 0.00 C ATOM 117 CD2 LEU A 9 6.255 -5.357 0.228 1.00 0.00 C ATOM 0 H LEU A 9 7.090 -1.860 -2.154 1.00 0.00 H new ATOM 0 HA LEU A 9 8.799 -4.165 -3.007 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.915 -4.707 -2.687 1.00 0.00 H new ATOM 0 HB3 LEU A 9 7.300 -5.627 -2.134 1.00 0.00 H new ATOM 0 HG LEU A 9 7.489 -3.677 -0.344 1.00 0.00 H new ATOM 0 HD11 LEU A 9 5.173 -2.935 0.301 1.00 0.00 H new ATOM 0 HD12 LEU A 9 5.583 -2.401 -1.346 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.523 -3.810 -1.106 1.00 0.00 H new ATOM 0 HD21 LEU A 9 6.069 -4.984 1.235 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.366 -5.871 -0.139 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.094 -6.052 0.248 1.00 0.00 H new ATOM 129 N PHE A 10 6.311 -2.515 -4.417 1.00 0.00 N ATOM 130 CA PHE A 10 5.610 -2.193 -5.696 1.00 0.00 C ATOM 131 C PHE A 10 5.924 -0.746 -6.121 1.00 0.00 C ATOM 132 O PHE A 10 6.130 0.099 -5.270 1.00 0.00 O ATOM 133 CB PHE A 10 4.128 -2.336 -5.507 1.00 0.00 C ATOM 134 CG PHE A 10 3.749 -3.663 -4.825 1.00 0.00 C ATOM 135 CD1 PHE A 10 3.497 -4.811 -5.557 1.00 0.00 C ATOM 136 CD2 PHE A 10 3.636 -3.709 -3.452 1.00 0.00 C ATOM 137 CE1 PHE A 10 3.136 -5.983 -4.914 1.00 0.00 C ATOM 138 CE2 PHE A 10 3.273 -4.869 -2.805 1.00 0.00 C ATOM 139 CZ PHE A 10 3.023 -6.010 -3.538 1.00 0.00 C ATOM 0 H PHE A 10 6.046 -1.929 -3.625 1.00 0.00 H new ATOM 0 HA PHE A 10 5.954 -2.881 -6.469 1.00 0.00 H new ATOM 0 HB2 PHE A 10 3.759 -1.504 -4.907 1.00 0.00 H new ATOM 0 HB3 PHE A 10 3.633 -2.274 -6.476 1.00 0.00 H new ATOM 0 HD1 PHE A 10 3.582 -4.792 -6.633 1.00 0.00 H new ATOM 0 HD2 PHE A 10 3.836 -2.819 -2.873 1.00 0.00 H new ATOM 0 HE1 PHE A 10 2.943 -6.877 -5.489 1.00 0.00 H new ATOM 0 HE2 PHE A 10 3.185 -4.885 -1.729 1.00 0.00 H new ATOM 0 HZ PHE A 10 2.739 -6.923 -3.037 1.00 0.00 H new ATOM 149 N THR A 11 5.948 -0.497 -7.408 1.00 0.00 N ATOM 150 CA THR A 11 6.234 0.882 -7.921 1.00 0.00 C ATOM 151 C THR A 11 4.890 1.601 -8.039 1.00 0.00 C ATOM 152 O THR A 11 3.841 0.989 -7.964 1.00 0.00 O ATOM 153 CB THR A 11 6.919 0.774 -9.317 1.00 0.00 C ATOM 154 OG1 THR A 11 8.267 0.411 -9.051 1.00 0.00 O ATOM 155 CG2 THR A 11 6.985 2.105 -10.129 1.00 0.00 C ATOM 0 H THR A 11 5.780 -1.196 -8.132 1.00 0.00 H new ATOM 0 HA THR A 11 6.900 1.430 -7.255 1.00 0.00 H new ATOM 0 HB THR A 11 6.337 0.070 -9.911 1.00 0.00 H new ATOM 0 HG1 THR A 11 8.755 0.325 -9.896 1.00 0.00 H new ATOM 0 HG21 THR A 11 7.479 1.925 -11.084 1.00 0.00 H new ATOM 0 HG22 THR A 11 5.975 2.473 -10.307 1.00 0.00 H new ATOM 0 HG23 THR A 11 7.548 2.848 -9.564 1.00 0.00 H new ATOM 163 N CYS A 12 4.972 2.891 -8.233 1.00 0.00 N ATOM 164 CA CYS A 12 3.758 3.721 -8.374 1.00 0.00 C ATOM 165 C CYS A 12 3.300 3.522 -9.824 1.00 0.00 C ATOM 166 O CYS A 12 3.905 2.817 -10.607 1.00 0.00 O ATOM 167 CB CYS A 12 4.150 5.180 -8.077 1.00 0.00 C ATOM 168 SG CYS A 12 3.019 6.501 -8.572 1.00 0.00 S ATOM 0 H CYS A 12 5.850 3.406 -8.300 1.00 0.00 H new ATOM 0 HA CYS A 12 2.951 3.455 -7.692 1.00 0.00 H new ATOM 0 HB2 CYS A 12 4.310 5.267 -7.002 1.00 0.00 H new ATOM 0 HB3 CYS A 12 5.110 5.369 -8.558 1.00 0.00 H new ATOM 173 N GLY A 13 2.222 4.153 -10.146 1.00 0.00 N ATOM 174 CA GLY A 13 1.671 4.043 -11.532 1.00 0.00 C ATOM 175 C GLY A 13 1.773 5.410 -12.210 1.00 0.00 C ATOM 176 O GLY A 13 1.109 5.655 -13.198 1.00 0.00 O ATOM 0 H GLY A 13 1.686 4.747 -9.513 1.00 0.00 H new ATOM 0 HA2 GLY A 13 2.225 3.297 -12.101 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.633 3.713 -11.501 1.00 0.00 H new ATOM 180 N LYS A 14 2.612 6.253 -11.647 1.00 0.00 N ATOM 181 CA LYS A 14 2.819 7.633 -12.191 1.00 0.00 C ATOM 182 C LYS A 14 4.284 8.092 -12.223 1.00 0.00 C ATOM 183 O LYS A 14 4.866 8.319 -13.264 1.00 0.00 O ATOM 184 CB LYS A 14 2.021 8.622 -11.340 1.00 0.00 C ATOM 185 CG LYS A 14 0.519 8.391 -11.588 1.00 0.00 C ATOM 186 CD LYS A 14 -0.286 9.213 -10.583 1.00 0.00 C ATOM 187 CE LYS A 14 -1.774 9.259 -11.003 1.00 0.00 C ATOM 188 NZ LYS A 14 -2.338 7.878 -11.081 1.00 0.00 N ATOM 0 H LYS A 14 3.169 6.037 -10.821 1.00 0.00 H new ATOM 0 HA LYS A 14 2.480 7.605 -13.227 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.255 8.485 -10.284 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.293 9.646 -11.597 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.257 8.680 -12.606 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.279 7.333 -11.486 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.194 8.777 -9.588 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.115 10.225 -10.525 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.343 9.850 -10.285 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.870 9.753 -11.970 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.825 7.753 -11.991 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.568 7.184 -11.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.015 7.735 -10.304 1.00 0.00 H new ATOM 202 N CYS A 15 4.806 8.207 -11.027 1.00 0.00 N ATOM 203 CA CYS A 15 6.203 8.643 -10.774 1.00 0.00 C ATOM 204 C CYS A 15 7.262 7.608 -11.173 1.00 0.00 C ATOM 205 O CYS A 15 8.411 7.964 -11.312 1.00 0.00 O ATOM 206 CB CYS A 15 6.318 8.950 -9.284 1.00 0.00 C ATOM 207 SG CYS A 15 4.921 9.743 -8.450 1.00 0.00 S ATOM 0 H CYS A 15 4.285 8.003 -10.174 1.00 0.00 H new ATOM 0 HA CYS A 15 6.402 9.516 -11.395 1.00 0.00 H new ATOM 0 HB2 CYS A 15 6.522 8.012 -8.768 1.00 0.00 H new ATOM 0 HB3 CYS A 15 7.191 9.587 -9.144 1.00 0.00 H new ATOM 212 N LYS A 16 6.835 6.381 -11.358 1.00 0.00 N ATOM 213 CA LYS A 16 7.646 5.212 -11.726 1.00 0.00 C ATOM 214 C LYS A 16 8.950 5.128 -10.872 1.00 0.00 C ATOM 215 O LYS A 16 10.039 5.009 -11.399 1.00 0.00 O ATOM 216 CB LYS A 16 7.862 5.354 -13.249 1.00 0.00 C ATOM 217 CG LYS A 16 8.850 6.464 -13.713 1.00 0.00 C ATOM 218 CD LYS A 16 9.203 6.361 -15.218 1.00 0.00 C ATOM 219 CE LYS A 16 8.036 6.776 -16.145 1.00 0.00 C ATOM 220 NZ LYS A 16 6.936 5.770 -16.126 1.00 0.00 N ATOM 0 H LYS A 16 5.849 6.142 -11.252 1.00 0.00 H new ATOM 0 HA LYS A 16 7.162 4.259 -11.511 1.00 0.00 H new ATOM 0 HB2 LYS A 16 8.219 4.398 -13.633 1.00 0.00 H new ATOM 0 HB3 LYS A 16 6.894 5.543 -13.714 1.00 0.00 H new ATOM 0 HG2 LYS A 16 8.411 7.442 -13.513 1.00 0.00 H new ATOM 0 HG3 LYS A 16 9.765 6.399 -13.124 1.00 0.00 H new ATOM 0 HD2 LYS A 16 10.067 6.992 -15.426 1.00 0.00 H new ATOM 0 HD3 LYS A 16 9.494 5.336 -15.447 1.00 0.00 H new ATOM 0 HE2 LYS A 16 7.649 7.745 -15.832 1.00 0.00 H new ATOM 0 HE3 LYS A 16 8.404 6.894 -17.164 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 6.584 5.622 -17.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 7.295 4.871 -15.746 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 6.160 6.115 -15.525 1.00 0.00 H new ATOM 234 N LYS A 17 8.804 5.194 -9.552 1.00 0.00 N ATOM 235 CA LYS A 17 9.983 5.124 -8.627 1.00 0.00 C ATOM 236 C LYS A 17 9.700 4.024 -7.570 1.00 0.00 C ATOM 237 O LYS A 17 8.719 3.312 -7.680 1.00 0.00 O ATOM 238 CB LYS A 17 10.188 6.525 -7.946 1.00 0.00 C ATOM 239 CG LYS A 17 9.917 7.677 -8.965 1.00 0.00 C ATOM 240 CD LYS A 17 10.843 8.912 -8.745 1.00 0.00 C ATOM 241 CE LYS A 17 10.549 9.638 -7.414 1.00 0.00 C ATOM 242 NZ LYS A 17 9.148 10.152 -7.402 1.00 0.00 N ATOM 0 H LYS A 17 7.904 5.294 -9.082 1.00 0.00 H new ATOM 0 HA LYS A 17 10.895 4.874 -9.169 1.00 0.00 H new ATOM 0 HB2 LYS A 17 9.517 6.622 -7.092 1.00 0.00 H new ATOM 0 HB3 LYS A 17 11.205 6.603 -7.562 1.00 0.00 H new ATOM 0 HG2 LYS A 17 10.057 7.300 -9.978 1.00 0.00 H new ATOM 0 HG3 LYS A 17 8.876 7.990 -8.883 1.00 0.00 H new ATOM 0 HD2 LYS A 17 11.884 8.589 -8.757 1.00 0.00 H new ATOM 0 HD3 LYS A 17 10.716 9.610 -9.572 1.00 0.00 H new ATOM 0 HE2 LYS A 17 10.700 8.955 -6.578 1.00 0.00 H new ATOM 0 HE3 LYS A 17 11.248 10.464 -7.281 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 9.005 10.752 -6.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 8.976 10.711 -8.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 8.485 9.352 -7.371 1.00 0.00 H new ATOM 256 N LYS A 18 10.553 3.920 -6.577 1.00 0.00 N ATOM 257 CA LYS A 18 10.385 2.883 -5.496 1.00 0.00 C ATOM 258 C LYS A 18 10.185 3.449 -4.068 1.00 0.00 C ATOM 259 O LYS A 18 10.839 3.002 -3.143 1.00 0.00 O ATOM 260 CB LYS A 18 11.644 1.969 -5.512 1.00 0.00 C ATOM 261 CG LYS A 18 11.755 1.055 -6.756 1.00 0.00 C ATOM 262 CD LYS A 18 10.632 -0.015 -6.818 1.00 0.00 C ATOM 263 CE LYS A 18 10.576 -0.851 -5.512 1.00 0.00 C ATOM 264 NZ LYS A 18 11.917 -1.402 -5.157 1.00 0.00 N ATOM 0 H LYS A 18 11.372 4.517 -6.465 1.00 0.00 H new ATOM 0 HA LYS A 18 9.466 2.342 -5.722 1.00 0.00 H new ATOM 0 HB2 LYS A 18 12.534 2.596 -5.456 1.00 0.00 H new ATOM 0 HB3 LYS A 18 11.637 1.346 -4.618 1.00 0.00 H new ATOM 0 HG2 LYS A 18 11.717 1.668 -7.656 1.00 0.00 H new ATOM 0 HG3 LYS A 18 12.725 0.557 -6.750 1.00 0.00 H new ATOM 0 HD2 LYS A 18 9.671 0.473 -6.981 1.00 0.00 H new ATOM 0 HD3 LYS A 18 10.803 -0.676 -7.668 1.00 0.00 H new ATOM 0 HE2 LYS A 18 10.210 -0.228 -4.696 1.00 0.00 H new ATOM 0 HE3 LYS A 18 9.866 -1.669 -5.633 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 11.810 -2.126 -4.418 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 12.351 -1.829 -6.000 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 12.525 -0.635 -4.806 1.00 0.00 H new ATOM 278 N ASN A 19 9.305 4.407 -3.900 1.00 0.00 N ATOM 279 CA ASN A 19 9.071 4.976 -2.531 1.00 0.00 C ATOM 280 C ASN A 19 7.568 4.964 -2.265 1.00 0.00 C ATOM 281 O ASN A 19 6.867 5.956 -2.230 1.00 0.00 O ATOM 282 CB ASN A 19 9.628 6.386 -2.466 1.00 0.00 C ATOM 283 CG ASN A 19 9.509 6.920 -1.028 1.00 0.00 C ATOM 284 OD1 ASN A 19 9.854 6.259 -0.067 1.00 0.00 O ATOM 285 ND2 ASN A 19 9.032 8.116 -0.837 1.00 0.00 N ATOM 0 H ASN A 19 8.742 4.818 -4.644 1.00 0.00 H new ATOM 0 HA ASN A 19 9.577 4.382 -1.770 1.00 0.00 H new ATOM 0 HB2 ASN A 19 10.671 6.391 -2.782 1.00 0.00 H new ATOM 0 HB3 ASN A 19 9.084 7.035 -3.152 1.00 0.00 H new ATOM 0 HD21 ASN A 19 8.951 8.488 0.109 1.00 0.00 H new ATOM 0 HD22 ASN A 19 8.739 8.681 -1.634 1.00 0.00 H new ATOM 292 N CYS A 20 7.151 3.749 -2.087 1.00 0.00 N ATOM 293 CA CYS A 20 5.730 3.410 -1.809 1.00 0.00 C ATOM 294 C CYS A 20 5.698 2.754 -0.422 1.00 0.00 C ATOM 295 O CYS A 20 6.590 2.041 -0.009 1.00 0.00 O ATOM 296 CB CYS A 20 5.216 2.429 -2.878 1.00 0.00 C ATOM 297 SG CYS A 20 5.160 3.036 -4.585 1.00 0.00 S ATOM 0 H CYS A 20 7.767 2.937 -2.124 1.00 0.00 H new ATOM 0 HA CYS A 20 5.094 4.295 -1.833 1.00 0.00 H new ATOM 0 HB2 CYS A 20 5.846 1.540 -2.854 1.00 0.00 H new ATOM 0 HB3 CYS A 20 4.211 2.115 -2.596 1.00 0.00 H new ATOM 0 HG CYS A 20 5.501 2.080 -5.397 1.00 0.00 H new ATOM 303 N THR A 21 4.623 3.036 0.245 1.00 0.00 N ATOM 304 CA THR A 21 4.366 2.513 1.621 1.00 0.00 C ATOM 305 C THR A 21 3.164 1.586 1.549 1.00 0.00 C ATOM 306 O THR A 21 2.300 1.778 0.716 1.00 0.00 O ATOM 307 CB THR A 21 4.077 3.720 2.558 1.00 0.00 C ATOM 308 OG1 THR A 21 5.332 4.098 3.102 1.00 0.00 O ATOM 309 CG2 THR A 21 3.167 3.441 3.767 1.00 0.00 C ATOM 0 H THR A 21 3.878 3.631 -0.117 1.00 0.00 H new ATOM 0 HA THR A 21 5.223 1.963 2.010 1.00 0.00 H new ATOM 0 HB THR A 21 3.562 4.463 1.949 1.00 0.00 H new ATOM 0 HG1 THR A 21 5.211 4.862 3.704 1.00 0.00 H new ATOM 0 HG21 THR A 21 3.039 4.356 4.345 1.00 0.00 H new ATOM 0 HG22 THR A 21 2.195 3.093 3.418 1.00 0.00 H new ATOM 0 HG23 THR A 21 3.622 2.676 4.396 1.00 0.00 H new ATOM 317 N TYR A 22 3.134 0.605 2.410 1.00 0.00 N ATOM 318 CA TYR A 22 1.973 -0.324 2.390 1.00 0.00 C ATOM 319 C TYR A 22 1.544 -0.523 3.829 1.00 0.00 C ATOM 320 O TYR A 22 2.295 -0.279 4.758 1.00 0.00 O ATOM 321 CB TYR A 22 2.384 -1.687 1.683 1.00 0.00 C ATOM 322 CG TYR A 22 3.065 -2.788 2.522 1.00 0.00 C ATOM 323 CD1 TYR A 22 4.008 -2.558 3.492 1.00 0.00 C ATOM 324 CD2 TYR A 22 2.703 -4.093 2.265 1.00 0.00 C ATOM 325 CE1 TYR A 22 4.580 -3.595 4.195 1.00 0.00 C ATOM 326 CE2 TYR A 22 3.267 -5.132 2.957 1.00 0.00 C ATOM 327 CZ TYR A 22 4.211 -4.899 3.932 1.00 0.00 C ATOM 328 OH TYR A 22 4.766 -5.953 4.628 1.00 0.00 O ATOM 0 H TYR A 22 3.848 0.410 3.112 1.00 0.00 H new ATOM 0 HA TYR A 22 1.138 0.078 1.817 1.00 0.00 H new ATOM 0 HB2 TYR A 22 1.482 -2.116 1.246 1.00 0.00 H new ATOM 0 HB3 TYR A 22 3.052 -1.441 0.858 1.00 0.00 H new ATOM 0 HD1 TYR A 22 4.308 -1.543 3.709 1.00 0.00 H new ATOM 0 HD2 TYR A 22 1.963 -4.300 1.506 1.00 0.00 H new ATOM 0 HE1 TYR A 22 5.319 -3.387 4.954 1.00 0.00 H new ATOM 0 HE2 TYR A 22 2.968 -6.146 2.735 1.00 0.00 H new ATOM 0 HH TYR A 22 4.128 -6.275 5.298 1.00 0.00 H new ATOM 338 N THR A 23 0.320 -0.947 3.926 1.00 0.00 N ATOM 339 CA THR A 23 -0.309 -1.216 5.241 1.00 0.00 C ATOM 340 C THR A 23 -1.032 -2.538 5.065 1.00 0.00 C ATOM 341 O THR A 23 -1.476 -2.867 3.979 1.00 0.00 O ATOM 342 CB THR A 23 -1.284 -0.059 5.586 1.00 0.00 C ATOM 343 OG1 THR A 23 -1.837 -0.405 6.853 1.00 0.00 O ATOM 344 CG2 THR A 23 -2.499 0.007 4.645 1.00 0.00 C ATOM 0 H THR A 23 -0.287 -1.123 3.125 1.00 0.00 H new ATOM 0 HA THR A 23 0.406 -1.274 6.062 1.00 0.00 H new ATOM 0 HB THR A 23 -0.737 0.882 5.531 1.00 0.00 H new ATOM 0 HG1 THR A 23 -2.467 0.290 7.136 1.00 0.00 H new ATOM 0 HG21 THR A 23 -3.142 0.837 4.939 1.00 0.00 H new ATOM 0 HG22 THR A 23 -2.158 0.157 3.621 1.00 0.00 H new ATOM 0 HG23 THR A 23 -3.059 -0.926 4.708 1.00 0.00 H new ATOM 352 N GLN A 24 -1.127 -3.239 6.157 1.00 0.00 N ATOM 353 CA GLN A 24 -1.802 -4.560 6.135 1.00 0.00 C ATOM 354 C GLN A 24 -2.933 -4.486 7.168 1.00 0.00 C ATOM 355 O GLN A 24 -2.715 -4.598 8.360 1.00 0.00 O ATOM 356 CB GLN A 24 -0.711 -5.617 6.453 1.00 0.00 C ATOM 357 CG GLN A 24 0.597 -5.283 5.637 1.00 0.00 C ATOM 358 CD GLN A 24 1.504 -6.513 5.528 1.00 0.00 C ATOM 359 OE1 GLN A 24 2.335 -6.764 6.379 1.00 0.00 O ATOM 360 NE2 GLN A 24 1.376 -7.306 4.499 1.00 0.00 N ATOM 0 H GLN A 24 -0.765 -2.952 7.066 1.00 0.00 H new ATOM 0 HA GLN A 24 -2.251 -4.835 5.181 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -0.495 -5.622 7.521 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -1.069 -6.614 6.195 1.00 0.00 H new ATOM 0 HG2 GLN A 24 0.329 -4.935 4.640 1.00 0.00 H new ATOM 0 HG3 GLN A 24 1.136 -4.471 6.124 1.00 0.00 H new ATOM 0 HE21 GLN A 24 0.681 -7.102 3.781 1.00 0.00 H new ATOM 0 HE22 GLN A 24 1.971 -8.130 4.413 1.00 0.00 H new ATOM 369 N VAL A 25 -4.113 -4.293 6.635 1.00 0.00 N ATOM 370 CA VAL A 25 -5.364 -4.179 7.435 1.00 0.00 C ATOM 371 C VAL A 25 -6.272 -5.332 6.996 1.00 0.00 C ATOM 372 O VAL A 25 -6.143 -5.857 5.910 1.00 0.00 O ATOM 373 CB VAL A 25 -6.006 -2.791 7.134 1.00 0.00 C ATOM 374 CG1 VAL A 25 -7.336 -2.587 7.909 1.00 0.00 C ATOM 375 CG2 VAL A 25 -5.014 -1.665 7.531 1.00 0.00 C ATOM 0 H VAL A 25 -4.262 -4.206 5.630 1.00 0.00 H new ATOM 0 HA VAL A 25 -5.190 -4.244 8.509 1.00 0.00 H new ATOM 0 HB VAL A 25 -6.225 -2.753 6.067 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -7.750 -1.607 7.670 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -8.047 -3.361 7.621 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -7.146 -2.649 8.980 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -5.463 -0.694 7.321 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -4.788 -1.738 8.595 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -4.094 -1.772 6.957 1.00 0.00 H new ATOM 385 N GLN A 26 -7.166 -5.673 7.880 1.00 0.00 N ATOM 386 CA GLN A 26 -8.148 -6.779 7.653 1.00 0.00 C ATOM 387 C GLN A 26 -9.606 -6.404 7.963 1.00 0.00 C ATOM 388 O GLN A 26 -10.141 -6.812 8.976 1.00 0.00 O ATOM 389 CB GLN A 26 -7.687 -7.988 8.510 1.00 0.00 C ATOM 390 CG GLN A 26 -7.334 -7.599 9.966 1.00 0.00 C ATOM 391 CD GLN A 26 -6.710 -8.813 10.680 1.00 0.00 C ATOM 392 OE1 GLN A 26 -6.734 -9.989 10.112 1.00 0.00 O flip ATOM 393 NE2 GLN A 26 -6.194 -8.698 11.773 1.00 0.00 N flip ATOM 0 H GLN A 26 -7.262 -5.215 8.786 1.00 0.00 H new ATOM 0 HA GLN A 26 -8.154 -7.019 6.590 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -8.476 -8.740 8.522 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -6.817 -8.447 8.041 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -6.637 -6.761 9.972 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -8.229 -7.272 10.495 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -6.167 -7.787 12.231 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -5.788 -9.512 12.233 1.00 0.00 H new ATOM 402 N THR A 27 -10.183 -5.627 7.074 1.00 0.00 N ATOM 403 CA THR A 27 -11.605 -5.147 7.179 1.00 0.00 C ATOM 404 C THR A 27 -12.497 -5.853 8.210 1.00 0.00 C ATOM 405 O THR A 27 -12.693 -7.053 8.153 1.00 0.00 O ATOM 406 CB THR A 27 -12.304 -5.266 5.792 1.00 0.00 C ATOM 407 OG1 THR A 27 -12.108 -6.614 5.374 1.00 0.00 O ATOM 408 CG2 THR A 27 -11.607 -4.401 4.731 1.00 0.00 C ATOM 0 H THR A 27 -9.703 -5.290 6.240 1.00 0.00 H new ATOM 0 HA THR A 27 -11.503 -4.119 7.526 1.00 0.00 H new ATOM 0 HB THR A 27 -13.346 -4.959 5.886 1.00 0.00 H new ATOM 0 HG1 THR A 27 -12.463 -7.223 6.055 1.00 0.00 H new ATOM 0 HG21 THR A 27 -12.123 -4.510 3.777 1.00 0.00 H new ATOM 0 HG22 THR A 27 -11.632 -3.356 5.040 1.00 0.00 H new ATOM 0 HG23 THR A 27 -10.571 -4.723 4.622 1.00 0.00 H new ATOM 416 N ARG A 28 -13.000 -5.052 9.110 1.00 0.00 N ATOM 417 CA ARG A 28 -13.906 -5.521 10.206 1.00 0.00 C ATOM 418 C ARG A 28 -13.546 -6.869 10.864 1.00 0.00 C ATOM 419 O ARG A 28 -13.937 -7.922 10.396 1.00 0.00 O ATOM 420 CB ARG A 28 -15.294 -5.567 9.590 1.00 0.00 C ATOM 421 CG ARG A 28 -16.419 -5.903 10.596 1.00 0.00 C ATOM 422 CD ARG A 28 -17.749 -5.900 9.817 1.00 0.00 C ATOM 423 NE ARG A 28 -18.853 -6.234 10.757 1.00 0.00 N ATOM 424 CZ ARG A 28 -19.585 -7.290 10.534 1.00 0.00 C ATOM 425 NH1 ARG A 28 -19.114 -8.461 10.865 1.00 0.00 N ATOM 426 NH2 ARG A 28 -20.757 -7.125 9.986 1.00 0.00 N ATOM 0 H ARG A 28 -12.813 -4.050 9.133 1.00 0.00 H new ATOM 0 HA ARG A 28 -13.818 -4.827 11.041 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -15.508 -4.602 9.130 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -15.301 -6.309 8.792 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -16.245 -6.876 11.055 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -16.445 -5.170 11.402 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -17.920 -4.923 9.365 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -17.712 -6.625 9.004 1.00 0.00 H new ATOM 0 HE ARG A 28 -19.035 -5.643 11.568 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -18.190 -8.538 11.289 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -19.670 -9.300 10.699 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -21.079 -6.188 9.744 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -21.351 -7.933 9.800 1.00 0.00 H new ATOM 440 N SER A 29 -12.796 -6.730 11.928 1.00 0.00 N ATOM 441 CA SER A 29 -12.276 -7.836 12.809 1.00 0.00 C ATOM 442 C SER A 29 -10.890 -8.344 12.412 1.00 0.00 C ATOM 443 O SER A 29 -10.426 -8.123 11.311 1.00 0.00 O ATOM 444 CB SER A 29 -13.277 -9.032 12.795 1.00 0.00 C ATOM 445 OG SER A 29 -12.826 -9.950 13.784 1.00 0.00 O ATOM 0 H SER A 29 -12.496 -5.810 12.251 1.00 0.00 H new ATOM 0 HA SER A 29 -12.182 -7.409 13.807 1.00 0.00 H new ATOM 0 HB2 SER A 29 -14.289 -8.693 13.014 1.00 0.00 H new ATOM 0 HB3 SER A 29 -13.304 -9.503 11.812 1.00 0.00 H new ATOM 0 HG SER A 29 -13.429 -10.722 13.813 1.00 0.00 H new ATOM 451 N ALA A 30 -10.283 -9.022 13.354 1.00 0.00 N ATOM 452 CA ALA A 30 -8.919 -9.603 13.157 1.00 0.00 C ATOM 453 C ALA A 30 -9.028 -11.125 12.948 1.00 0.00 C ATOM 454 O ALA A 30 -8.069 -11.861 13.083 1.00 0.00 O ATOM 455 CB ALA A 30 -8.067 -9.308 14.396 1.00 0.00 C ATOM 0 H ALA A 30 -10.686 -9.201 14.274 1.00 0.00 H new ATOM 0 HA ALA A 30 -8.453 -9.158 12.278 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -7.070 -9.728 14.261 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -7.990 -8.230 14.536 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -8.534 -9.756 15.273 1.00 0.00 H new ATOM 461 N ASP A 31 -10.227 -11.527 12.616 1.00 0.00 N ATOM 462 CA ASP A 31 -10.568 -12.958 12.356 1.00 0.00 C ATOM 463 C ASP A 31 -11.095 -13.080 10.916 1.00 0.00 C ATOM 464 O ASP A 31 -11.391 -14.164 10.451 1.00 0.00 O ATOM 465 CB ASP A 31 -11.637 -13.393 13.372 1.00 0.00 C ATOM 466 CG ASP A 31 -11.003 -13.517 14.775 1.00 0.00 C ATOM 467 OD1 ASP A 31 -10.546 -12.500 15.274 1.00 0.00 O ATOM 468 OD2 ASP A 31 -11.010 -14.632 15.274 1.00 0.00 O ATOM 0 H ASP A 31 -11.018 -10.892 12.510 1.00 0.00 H new ATOM 0 HA ASP A 31 -9.694 -13.601 12.465 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -12.450 -12.667 13.393 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -12.070 -14.347 13.073 1.00 0.00 H new ATOM 473 N GLU A 32 -11.184 -11.941 10.271 1.00 0.00 N ATOM 474 CA GLU A 32 -11.670 -11.835 8.865 1.00 0.00 C ATOM 475 C GLU A 32 -10.439 -11.351 8.045 1.00 0.00 C ATOM 476 O GLU A 32 -10.345 -10.200 7.666 1.00 0.00 O ATOM 477 CB GLU A 32 -12.845 -10.820 8.874 1.00 0.00 C ATOM 478 CG GLU A 32 -13.682 -10.929 7.575 1.00 0.00 C ATOM 479 CD GLU A 32 -12.879 -10.461 6.355 1.00 0.00 C ATOM 480 OE1 GLU A 32 -12.620 -9.270 6.303 1.00 0.00 O ATOM 481 OE2 GLU A 32 -12.565 -11.314 5.543 1.00 0.00 O ATOM 0 H GLU A 32 -10.927 -11.045 10.684 1.00 0.00 H new ATOM 0 HA GLU A 32 -12.043 -12.761 8.428 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -13.483 -11.004 9.738 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -12.455 -9.807 8.976 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -14.000 -11.962 7.430 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -14.586 -10.328 7.671 1.00 0.00 H new ATOM 488 N PRO A 33 -9.519 -12.265 7.809 1.00 0.00 N ATOM 489 CA PRO A 33 -8.088 -11.975 7.500 1.00 0.00 C ATOM 490 C PRO A 33 -7.693 -10.871 6.490 1.00 0.00 C ATOM 491 O PRO A 33 -8.452 -10.460 5.633 1.00 0.00 O ATOM 492 CB PRO A 33 -7.515 -13.356 7.093 1.00 0.00 C ATOM 493 CG PRO A 33 -8.763 -14.186 6.728 1.00 0.00 C ATOM 494 CD PRO A 33 -9.765 -13.734 7.783 1.00 0.00 C ATOM 0 HA PRO A 33 -7.668 -11.507 8.391 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -6.831 -13.271 6.248 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -6.957 -13.813 7.910 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -9.112 -13.975 5.717 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -8.570 -15.257 6.781 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -10.791 -13.974 7.505 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -9.580 -14.199 8.751 1.00 0.00 H new ATOM 502 N MET A 34 -6.463 -10.470 6.702 1.00 0.00 N ATOM 503 CA MET A 34 -5.687 -9.424 5.949 1.00 0.00 C ATOM 504 C MET A 34 -6.003 -9.107 4.472 1.00 0.00 C ATOM 505 O MET A 34 -6.485 -9.921 3.710 1.00 0.00 O ATOM 506 CB MET A 34 -4.204 -9.835 6.098 1.00 0.00 C ATOM 507 CG MET A 34 -3.219 -8.786 5.536 1.00 0.00 C ATOM 508 SD MET A 34 -1.463 -9.160 5.770 1.00 0.00 S ATOM 509 CE MET A 34 -1.372 -8.870 7.558 1.00 0.00 C ATOM 0 H MET A 34 -5.906 -10.876 7.454 1.00 0.00 H new ATOM 0 HA MET A 34 -5.986 -8.478 6.400 1.00 0.00 H new ATOM 0 HB2 MET A 34 -3.984 -10.001 7.153 1.00 0.00 H new ATOM 0 HB3 MET A 34 -4.044 -10.784 5.586 1.00 0.00 H new ATOM 0 HG2 MET A 34 -3.409 -8.670 4.469 1.00 0.00 H new ATOM 0 HG3 MET A 34 -3.433 -7.825 6.004 1.00 0.00 H new ATOM 0 HE1 MET A 34 -0.333 -8.716 7.849 1.00 0.00 H new ATOM 0 HE2 MET A 34 -1.955 -7.985 7.813 1.00 0.00 H new ATOM 0 HE3 MET A 34 -1.773 -9.734 8.088 1.00 0.00 H new ATOM 519 N THR A 35 -5.679 -7.873 4.176 1.00 0.00 N ATOM 520 CA THR A 35 -5.832 -7.239 2.833 1.00 0.00 C ATOM 521 C THR A 35 -4.578 -6.354 2.760 1.00 0.00 C ATOM 522 O THR A 35 -4.299 -5.638 3.704 1.00 0.00 O ATOM 523 CB THR A 35 -7.071 -6.319 2.747 1.00 0.00 C ATOM 524 OG1 THR A 35 -8.152 -6.985 3.389 1.00 0.00 O ATOM 525 CG2 THR A 35 -7.526 -6.213 1.290 1.00 0.00 C ATOM 0 H THR A 35 -5.285 -7.236 4.868 1.00 0.00 H new ATOM 0 HA THR A 35 -5.948 -7.980 2.042 1.00 0.00 H new ATOM 0 HB THR A 35 -6.822 -5.351 3.181 1.00 0.00 H new ATOM 0 HG1 THR A 35 -8.953 -6.421 3.350 1.00 0.00 H new ATOM 0 HG21 THR A 35 -8.400 -5.564 1.228 1.00 0.00 H new ATOM 0 HG22 THR A 35 -6.720 -5.795 0.687 1.00 0.00 H new ATOM 0 HG23 THR A 35 -7.783 -7.204 0.916 1.00 0.00 H new ATOM 533 N THR A 36 -3.868 -6.405 1.667 1.00 0.00 N ATOM 534 CA THR A 36 -2.630 -5.572 1.524 1.00 0.00 C ATOM 535 C THR A 36 -2.866 -4.501 0.458 1.00 0.00 C ATOM 536 O THR A 36 -3.104 -4.825 -0.687 1.00 0.00 O ATOM 537 CB THR A 36 -1.461 -6.496 1.121 1.00 0.00 C ATOM 538 OG1 THR A 36 -1.304 -7.380 2.223 1.00 0.00 O ATOM 539 CG2 THR A 36 -0.136 -5.735 1.079 1.00 0.00 C ATOM 0 H THR A 36 -4.089 -6.989 0.861 1.00 0.00 H new ATOM 0 HA THR A 36 -2.387 -5.077 2.464 1.00 0.00 H new ATOM 0 HB THR A 36 -1.672 -6.951 0.153 1.00 0.00 H new ATOM 0 HG1 THR A 36 -0.572 -8.006 2.039 1.00 0.00 H new ATOM 0 HG21 THR A 36 0.666 -6.416 0.792 1.00 0.00 H new ATOM 0 HG22 THR A 36 -0.204 -4.927 0.351 1.00 0.00 H new ATOM 0 HG23 THR A 36 0.076 -5.319 2.064 1.00 0.00 H new ATOM 547 N PHE A 37 -2.789 -3.264 0.878 1.00 0.00 N ATOM 548 CA PHE A 37 -2.987 -2.096 -0.009 1.00 0.00 C ATOM 549 C PHE A 37 -1.561 -1.475 -0.183 1.00 0.00 C ATOM 550 O PHE A 37 -0.754 -1.596 0.717 1.00 0.00 O ATOM 551 CB PHE A 37 -3.874 -1.108 0.707 1.00 0.00 C ATOM 552 CG PHE A 37 -5.238 -1.630 1.215 1.00 0.00 C ATOM 553 CD1 PHE A 37 -6.009 -2.563 0.545 1.00 0.00 C ATOM 554 CD2 PHE A 37 -5.725 -1.102 2.398 1.00 0.00 C ATOM 555 CE1 PHE A 37 -7.235 -2.949 1.042 1.00 0.00 C ATOM 556 CE2 PHE A 37 -6.950 -1.487 2.899 1.00 0.00 C ATOM 557 CZ PHE A 37 -7.709 -2.412 2.219 1.00 0.00 C ATOM 0 H PHE A 37 -2.587 -3.014 1.846 1.00 0.00 H new ATOM 0 HA PHE A 37 -3.441 -2.357 -0.965 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -3.323 -0.714 1.561 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -4.061 -0.271 0.034 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -5.646 -2.993 -0.377 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -5.135 -0.376 2.938 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -7.827 -3.676 0.506 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -7.314 -1.064 3.824 1.00 0.00 H new ATOM 0 HZ PHE A 37 -8.671 -2.715 2.606 1.00 0.00 H new ATOM 567 N VAL A 38 -1.289 -0.830 -1.295 1.00 0.00 N ATOM 568 CA VAL A 38 0.045 -0.193 -1.557 1.00 0.00 C ATOM 569 C VAL A 38 -0.302 1.225 -1.981 1.00 0.00 C ATOM 570 O VAL A 38 -1.112 1.412 -2.869 1.00 0.00 O ATOM 571 CB VAL A 38 0.801 -0.893 -2.716 1.00 0.00 C ATOM 572 CG1 VAL A 38 2.298 -0.402 -2.740 1.00 0.00 C ATOM 573 CG2 VAL A 38 0.721 -2.427 -2.561 1.00 0.00 C ATOM 0 H VAL A 38 -1.958 -0.715 -2.056 1.00 0.00 H new ATOM 0 HA VAL A 38 0.692 -0.252 -0.682 1.00 0.00 H new ATOM 0 HB VAL A 38 0.333 -0.630 -3.665 1.00 0.00 H new ATOM 0 HG11 VAL A 38 2.829 -0.894 -3.555 1.00 0.00 H new ATOM 0 HG12 VAL A 38 2.325 0.677 -2.889 1.00 0.00 H new ATOM 0 HG13 VAL A 38 2.777 -0.649 -1.793 1.00 0.00 H new ATOM 0 HG21 VAL A 38 1.256 -2.904 -3.382 1.00 0.00 H new ATOM 0 HG22 VAL A 38 1.173 -2.721 -1.614 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -0.323 -2.740 -2.578 1.00 0.00 H new ATOM 583 N VAL A 39 0.327 2.165 -1.332 1.00 0.00 N ATOM 584 CA VAL A 39 0.101 3.602 -1.619 1.00 0.00 C ATOM 585 C VAL A 39 1.430 4.316 -1.855 1.00 0.00 C ATOM 586 O VAL A 39 2.365 4.181 -1.092 1.00 0.00 O ATOM 587 CB VAL A 39 -0.682 4.209 -0.406 1.00 0.00 C ATOM 588 CG1 VAL A 39 0.007 3.854 0.941 1.00 0.00 C ATOM 589 CG2 VAL A 39 -0.771 5.754 -0.533 1.00 0.00 C ATOM 0 H VAL A 39 1.008 1.987 -0.593 1.00 0.00 H new ATOM 0 HA VAL A 39 -0.484 3.730 -2.530 1.00 0.00 H new ATOM 0 HB VAL A 39 -1.684 3.780 -0.418 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -0.559 4.289 1.765 1.00 0.00 H new ATOM 0 HG12 VAL A 39 0.043 2.771 1.057 1.00 0.00 H new ATOM 0 HG13 VAL A 39 1.021 4.253 0.947 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -1.318 6.158 0.319 1.00 0.00 H new ATOM 0 HG22 VAL A 39 0.234 6.176 -0.552 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -1.291 6.014 -1.455 1.00 0.00 H new ATOM 599 N CYS A 40 1.468 5.059 -2.923 1.00 0.00 N ATOM 600 CA CYS A 40 2.694 5.824 -3.273 1.00 0.00 C ATOM 601 C CYS A 40 2.731 7.052 -2.363 1.00 0.00 C ATOM 602 O CYS A 40 1.773 7.790 -2.267 1.00 0.00 O ATOM 603 CB CYS A 40 2.613 6.258 -4.735 1.00 0.00 C ATOM 604 SG CYS A 40 3.630 7.663 -5.242 1.00 0.00 S ATOM 0 H CYS A 40 0.692 5.170 -3.576 1.00 0.00 H new ATOM 0 HA CYS A 40 3.592 5.221 -3.140 1.00 0.00 H new ATOM 0 HB2 CYS A 40 2.885 5.404 -5.356 1.00 0.00 H new ATOM 0 HB3 CYS A 40 1.573 6.497 -4.959 1.00 0.00 H new ATOM 610 N ASN A 41 3.857 7.215 -1.725 1.00 0.00 N ATOM 611 CA ASN A 41 4.091 8.349 -0.792 1.00 0.00 C ATOM 612 C ASN A 41 4.460 9.589 -1.593 1.00 0.00 C ATOM 613 O ASN A 41 4.551 10.678 -1.058 1.00 0.00 O ATOM 614 CB ASN A 41 5.246 8.021 0.084 1.00 0.00 C ATOM 615 CG ASN A 41 4.985 6.806 0.936 1.00 0.00 C ATOM 616 OD1 ASN A 41 5.622 5.717 0.628 1.00 0.00 O flip ATOM 617 ND2 ASN A 41 4.215 6.833 1.874 1.00 0.00 N flip ATOM 0 H ASN A 41 4.653 6.583 -1.817 1.00 0.00 H new ATOM 0 HA ASN A 41 3.191 8.525 -0.203 1.00 0.00 H new ATOM 0 HB2 ASN A 41 6.129 7.849 -0.531 1.00 0.00 H new ATOM 0 HB3 ASN A 41 5.466 8.873 0.727 1.00 0.00 H new ATOM 0 HD21 ASN A 41 3.722 7.696 2.104 1.00 0.00 H new ATOM 0 HD22 ASN A 41 4.061 5.993 2.432 1.00 0.00 H new ATOM 624 N GLU A 42 4.655 9.367 -2.863 1.00 0.00 N ATOM 625 CA GLU A 42 5.039 10.464 -3.771 1.00 0.00 C ATOM 626 C GLU A 42 3.979 11.358 -4.416 1.00 0.00 C ATOM 627 O GLU A 42 4.084 12.565 -4.303 1.00 0.00 O ATOM 628 CB GLU A 42 5.930 9.787 -4.821 1.00 0.00 C ATOM 629 CG GLU A 42 6.777 8.612 -4.193 1.00 0.00 C ATOM 630 CD GLU A 42 7.918 8.269 -5.159 1.00 0.00 C ATOM 631 OE1 GLU A 42 7.607 7.676 -6.181 1.00 0.00 O ATOM 632 OE2 GLU A 42 9.034 8.626 -4.819 1.00 0.00 O ATOM 0 H GLU A 42 4.561 8.455 -3.309 1.00 0.00 H new ATOM 0 HA GLU A 42 5.511 11.225 -3.150 1.00 0.00 H new ATOM 0 HB2 GLU A 42 5.310 9.398 -5.629 1.00 0.00 H new ATOM 0 HB3 GLU A 42 6.601 10.525 -5.261 1.00 0.00 H new ATOM 0 HG2 GLU A 42 7.177 8.909 -3.223 1.00 0.00 H new ATOM 0 HG3 GLU A 42 6.147 7.738 -4.024 1.00 0.00 H new ATOM 639 N CYS A 43 3.006 10.791 -5.064 1.00 0.00 N ATOM 640 CA CYS A 43 1.947 11.616 -5.712 1.00 0.00 C ATOM 641 C CYS A 43 0.658 11.154 -5.072 1.00 0.00 C ATOM 642 O CYS A 43 -0.354 11.825 -5.166 1.00 0.00 O ATOM 643 CB CYS A 43 1.901 11.355 -7.229 1.00 0.00 C ATOM 644 SG CYS A 43 1.350 9.719 -7.768 1.00 0.00 S ATOM 0 H CYS A 43 2.895 9.783 -5.175 1.00 0.00 H new ATOM 0 HA CYS A 43 2.126 12.683 -5.580 1.00 0.00 H new ATOM 0 HB2 CYS A 43 1.244 12.099 -7.680 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.899 11.525 -7.632 1.00 0.00 H new ATOM 650 N GLY A 44 0.736 10.008 -4.433 1.00 0.00 N ATOM 651 CA GLY A 44 -0.508 9.500 -3.786 1.00 0.00 C ATOM 652 C GLY A 44 -1.338 8.684 -4.786 1.00 0.00 C ATOM 653 O GLY A 44 -2.482 8.993 -5.052 1.00 0.00 O ATOM 0 H GLY A 44 1.569 9.428 -4.335 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -0.251 8.881 -2.926 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -1.098 10.336 -3.411 1.00 0.00 H new ATOM 657 N ASN A 45 -0.716 7.660 -5.301 1.00 0.00 N ATOM 658 CA ASN A 45 -1.353 6.739 -6.294 1.00 0.00 C ATOM 659 C ASN A 45 -1.534 5.501 -5.415 1.00 0.00 C ATOM 660 O ASN A 45 -0.557 5.039 -4.869 1.00 0.00 O ATOM 661 CB ASN A 45 -0.337 6.536 -7.440 1.00 0.00 C ATOM 662 CG ASN A 45 -0.900 5.990 -8.729 1.00 0.00 C ATOM 663 OD1 ASN A 45 -0.008 5.816 -9.659 1.00 0.00 O flip ATOM 664 ND2 ASN A 45 -2.075 5.732 -8.911 1.00 0.00 N flip ATOM 0 H ASN A 45 0.245 7.412 -5.067 1.00 0.00 H new ATOM 0 HA ASN A 45 -2.281 7.052 -6.772 1.00 0.00 H new ATOM 0 HB2 ASN A 45 0.140 7.493 -7.651 1.00 0.00 H new ATOM 0 HB3 ASN A 45 0.444 5.860 -7.092 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -2.751 5.879 -8.162 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -2.384 5.369 -9.813 1.00 0.00 H new ATOM 671 N ARG A 46 -2.727 4.988 -5.275 1.00 0.00 N ATOM 672 CA ARG A 46 -2.926 3.787 -4.412 1.00 0.00 C ATOM 673 C ARG A 46 -3.735 2.715 -5.121 1.00 0.00 C ATOM 674 O ARG A 46 -4.627 2.993 -5.900 1.00 0.00 O ATOM 675 CB ARG A 46 -3.659 4.185 -3.099 1.00 0.00 C ATOM 676 CG ARG A 46 -5.101 4.684 -3.374 1.00 0.00 C ATOM 677 CD ARG A 46 -5.883 4.784 -2.037 1.00 0.00 C ATOM 678 NE ARG A 46 -7.333 5.084 -2.274 1.00 0.00 N ATOM 679 CZ ARG A 46 -7.794 5.438 -3.445 1.00 0.00 C ATOM 680 NH1 ARG A 46 -8.072 4.514 -4.320 1.00 0.00 N ATOM 681 NH2 ARG A 46 -7.961 6.705 -3.705 1.00 0.00 N ATOM 0 H ARG A 46 -3.571 5.348 -5.720 1.00 0.00 H new ATOM 0 HA ARG A 46 -1.939 3.385 -4.184 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -3.693 3.327 -2.427 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -3.095 4.966 -2.590 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -5.072 5.657 -3.863 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -5.609 4.000 -4.054 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -5.789 3.848 -1.487 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -5.445 5.564 -1.415 1.00 0.00 H new ATOM 0 HE ARG A 46 -7.984 5.009 -1.492 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -7.929 3.531 -4.087 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -8.433 4.773 -5.238 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -7.733 7.405 -2.999 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -8.320 6.996 -4.614 1.00 0.00 H new ATOM 695 N TRP A 47 -3.361 1.510 -4.814 1.00 0.00 N ATOM 696 CA TRP A 47 -4.031 0.316 -5.393 1.00 0.00 C ATOM 697 C TRP A 47 -3.862 -0.843 -4.389 1.00 0.00 C ATOM 698 O TRP A 47 -3.213 -0.674 -3.379 1.00 0.00 O ATOM 699 CB TRP A 47 -3.357 0.086 -6.745 1.00 0.00 C ATOM 700 CG TRP A 47 -1.896 -0.301 -6.544 1.00 0.00 C ATOM 701 CD1 TRP A 47 -1.503 -1.595 -6.539 1.00 0.00 C ATOM 702 CD2 TRP A 47 -0.833 0.525 -6.356 1.00 0.00 C ATOM 703 NE1 TRP A 47 -0.206 -1.501 -6.348 1.00 0.00 N ATOM 704 CE2 TRP A 47 0.285 -0.276 -6.228 1.00 0.00 C ATOM 705 CE3 TRP A 47 -0.663 1.909 -6.267 1.00 0.00 C ATOM 706 CZ2 TRP A 47 1.534 0.263 -6.024 1.00 0.00 C ATOM 707 CZ3 TRP A 47 0.592 2.439 -6.061 1.00 0.00 C ATOM 708 CH2 TRP A 47 1.690 1.623 -5.940 1.00 0.00 C ATOM 0 H TRP A 47 -2.600 1.296 -4.170 1.00 0.00 H new ATOM 0 HA TRP A 47 -5.103 0.422 -5.560 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -3.878 -0.701 -7.290 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -3.422 0.990 -7.351 1.00 0.00 H new ATOM 0 HD1 TRP A 47 -2.105 -2.484 -6.661 1.00 0.00 H new ATOM 0 HE1 TRP A 47 0.391 -2.327 -6.295 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -1.517 2.564 -6.360 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 2.393 -0.385 -5.930 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 0.714 3.510 -5.994 1.00 0.00 H new ATOM 0 HH2 TRP A 47 2.669 2.049 -5.780 1.00 0.00 H new ATOM 719 N LYS A 48 -4.438 -1.978 -4.678 1.00 0.00 N ATOM 720 CA LYS A 48 -4.317 -3.161 -3.754 1.00 0.00 C ATOM 721 C LYS A 48 -3.661 -4.343 -4.452 1.00 0.00 C ATOM 722 O LYS A 48 -3.500 -4.399 -5.657 1.00 0.00 O ATOM 723 CB LYS A 48 -5.729 -3.532 -3.249 1.00 0.00 C ATOM 724 CG LYS A 48 -5.848 -4.819 -2.378 1.00 0.00 C ATOM 725 CD LYS A 48 -7.346 -5.142 -2.107 1.00 0.00 C ATOM 726 CE LYS A 48 -7.877 -6.154 -3.136 1.00 0.00 C ATOM 727 NZ LYS A 48 -7.064 -7.404 -3.075 1.00 0.00 N ATOM 0 H LYS A 48 -4.992 -2.145 -5.518 1.00 0.00 H new ATOM 0 HA LYS A 48 -3.679 -2.899 -2.910 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -6.114 -2.693 -2.670 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -6.380 -3.647 -4.115 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -5.373 -5.658 -2.887 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -5.321 -4.679 -1.434 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -7.460 -5.545 -1.101 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -7.935 -4.226 -2.153 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -8.924 -6.379 -2.933 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -7.831 -5.727 -4.138 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -7.587 -8.180 -3.528 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -6.163 -7.256 -3.572 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -6.875 -7.647 -2.082 1.00 0.00 H new ATOM 741 N PHE A 49 -3.312 -5.243 -3.581 1.00 0.00 N ATOM 742 CA PHE A 49 -2.634 -6.527 -3.928 1.00 0.00 C ATOM 743 C PHE A 49 -3.422 -7.699 -3.325 1.00 0.00 C ATOM 744 O PHE A 49 -3.711 -8.650 -4.023 1.00 0.00 O ATOM 745 CB PHE A 49 -1.192 -6.395 -3.365 1.00 0.00 C ATOM 746 CG PHE A 49 -0.306 -7.642 -3.545 1.00 0.00 C ATOM 747 CD1 PHE A 49 -0.162 -8.260 -4.773 1.00 0.00 C ATOM 748 CD2 PHE A 49 0.381 -8.152 -2.455 1.00 0.00 C ATOM 749 CE1 PHE A 49 0.655 -9.366 -4.910 1.00 0.00 C ATOM 750 CE2 PHE A 49 1.196 -9.256 -2.593 1.00 0.00 C ATOM 751 CZ PHE A 49 1.335 -9.864 -3.819 1.00 0.00 C ATOM 0 H PHE A 49 -3.479 -5.134 -2.581 1.00 0.00 H new ATOM 0 HA PHE A 49 -2.592 -6.724 -4.999 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -0.705 -5.549 -3.850 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -1.253 -6.162 -2.302 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -0.692 -7.876 -5.632 1.00 0.00 H new ATOM 0 HD2 PHE A 49 0.277 -7.681 -1.489 1.00 0.00 H new ATOM 0 HE1 PHE A 49 0.761 -9.841 -5.874 1.00 0.00 H new ATOM 0 HE2 PHE A 49 1.727 -9.644 -1.736 1.00 0.00 H new ATOM 0 HZ PHE A 49 1.974 -10.728 -3.926 1.00 0.00 H new ATOM 761 N CYS A 50 -3.721 -7.551 -2.050 1.00 0.00 N ATOM 762 CA CYS A 50 -4.484 -8.527 -1.181 1.00 0.00 C ATOM 763 C CYS A 50 -3.586 -9.013 -0.038 1.00 0.00 C ATOM 764 O CYS A 50 -2.434 -9.349 -0.217 1.00 0.00 O ATOM 765 CB CYS A 50 -4.950 -9.797 -1.944 1.00 0.00 C ATOM 766 SG CYS A 50 -5.883 -11.036 -1.011 1.00 0.00 S ATOM 0 H CYS A 50 -3.441 -6.718 -1.533 1.00 0.00 H new ATOM 0 HA CYS A 50 -5.360 -7.984 -0.826 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -5.564 -9.477 -2.786 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -4.067 -10.283 -2.359 1.00 0.00 H new ATOM 0 HG CYS A 50 -6.195 -12.025 -1.795 1.00 0.00 H new TER 772 CYS A 50 HETATM 773 ZN ZN A 51 3.311 8.468 -7.414 1.00 0.00 ZN