USER MOD reduce.3.24.130724 H: found=0, std=0, add=346, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 339 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 152 CYS SG : rot -142:sc= -1.9 USER MOD Set 1.2: A 155 CYS SG : rot 144:sc= 0.188 USER MOD Set 1.3: A 173 HIS : no HD1:sc= -5.95! C(o=-13!,f=-18!) USER MOD Set 1.4: A 176 CYS SG : rot -142:sc= -5.74! USER MOD Set 2.1: A 139 HIS :FLIP no HD1:sc= -1.15 F(o=-4.7,f=-2.8) USER MOD Set 2.2: A 165 CYS SG : rot -163:sc= -1.06 USER MOD Set 2.3: A 167 THR OG1 : rot 86:sc= 1.21 USER MOD Set 2.4: A 168 CYS SG : rot -46:sc= -1.83 USER MOD Single : A 140 ASN : amide:sc= 0 X(o=0,f=-0.049) USER MOD Single : A 144 LYS NZ :NH3+ -175:sc= -1.7 (180deg=-1.86) USER MOD Single : A 145 THR OG1 : rot 180:sc= -0.402 USER MOD Single : A 148 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 156 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 157 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 161 ASN : amide:sc= -2.55! C(o=-2.6!,f=-5.8!) USER MOD Single : A 166 GLN : amide:sc= -0.128 X(o=-0.13,f=-0.00056) USER MOD Single : A 170 TYR OH : rot 180:sc= 0 USER MOD Single : A 171 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 175 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 177 SER OG : rot 22:sc= 0.255 USER MOD Single : A 178 THR OG1 : rot 180:sc= 0.0149 USER MOD Single : A 179 LYS NZ :NH3+ 162:sc= 0 (180deg=-0.0701) USER MOD ----------------------------------------------------------------- ATOM 50 N HIS A 139 -1.045 -10.608 -1.119 1.00 0.00 N ATOM 51 CA HIS A 139 -0.672 -9.162 -1.298 1.00 0.00 C ATOM 52 C HIS A 139 0.704 -8.922 -0.666 1.00 0.00 C ATOM 53 O HIS A 139 1.295 -9.817 -0.089 1.00 0.00 O ATOM 54 CB HIS A 139 -1.719 -8.288 -0.588 1.00 0.00 C ATOM 55 CG HIS A 139 -2.015 -7.012 -1.356 1.00 0.00 C ATOM 56 ND1 HIS A 139 -2.814 -5.947 -1.028 1.00 0.00 N flip ATOM 57 CD2 HIS A 139 -1.482 -6.709 -2.636 1.00 0.00 C flip ATOM 58 CE1 HIS A 139 -2.797 -5.020 -2.033 1.00 0.00 C flip ATOM 59 NE2 HIS A 139 -1.992 -5.510 -2.978 1.00 0.00 N flip ATOM 0 HA HIS A 139 -0.638 -8.910 -2.358 1.00 0.00 H new ATOM 0 HB2 HIS A 139 -2.640 -8.857 -0.463 1.00 0.00 H new ATOM 0 HB3 HIS A 139 -1.362 -8.035 0.410 1.00 0.00 H new ATOM 0 HD2 HIS A 139 -0.805 -7.317 -3.218 1.00 0.00 H new ATOM 0 HE1 HIS A 139 -3.328 -4.080 -2.057 1.00 0.00 H new ATOM 0 HE2 HIS A 139 -1.787 -5.033 -3.856 1.00 0.00 H new ATOM 67 N ASN A 140 1.208 -7.724 -0.753 1.00 0.00 N ATOM 68 CA ASN A 140 2.536 -7.422 -0.139 1.00 0.00 C ATOM 69 C ASN A 140 2.575 -5.951 0.252 1.00 0.00 C ATOM 70 O ASN A 140 1.889 -5.130 -0.327 1.00 0.00 O ATOM 71 CB ASN A 140 3.665 -7.733 -1.124 1.00 0.00 C ATOM 72 CG ASN A 140 4.915 -8.143 -0.346 1.00 0.00 C ATOM 73 OD1 ASN A 140 5.648 -7.304 0.138 1.00 0.00 O ATOM 74 ND2 ASN A 140 5.193 -9.411 -0.203 1.00 0.00 N ATOM 0 H ASN A 140 0.759 -6.938 -1.223 1.00 0.00 H new ATOM 0 HA ASN A 140 2.675 -8.044 0.746 1.00 0.00 H new ATOM 0 HB2 ASN A 140 3.364 -8.534 -1.799 1.00 0.00 H new ATOM 0 HB3 ASN A 140 3.876 -6.859 -1.740 1.00 0.00 H new ATOM 0 HD21 ASN A 140 6.025 -9.696 0.315 1.00 0.00 H new ATOM 0 HD22 ASN A 140 4.578 -10.117 -0.609 1.00 0.00 H new ATOM 81 N PHE A 141 3.357 -5.616 1.241 1.00 0.00 N ATOM 82 CA PHE A 141 3.425 -4.196 1.687 1.00 0.00 C ATOM 83 C PHE A 141 4.839 -3.889 2.186 1.00 0.00 C ATOM 84 O PHE A 141 5.220 -4.278 3.274 1.00 0.00 O ATOM 85 CB PHE A 141 2.408 -3.973 2.821 1.00 0.00 C ATOM 86 CG PHE A 141 1.071 -4.602 2.459 1.00 0.00 C ATOM 87 CD1 PHE A 141 0.190 -3.937 1.595 1.00 0.00 C ATOM 88 CD2 PHE A 141 0.716 -5.852 2.988 1.00 0.00 C ATOM 89 CE1 PHE A 141 -1.041 -4.517 1.265 1.00 0.00 C ATOM 90 CE2 PHE A 141 -0.515 -6.431 2.656 1.00 0.00 C ATOM 91 CZ PHE A 141 -1.393 -5.763 1.797 1.00 0.00 C ATOM 0 H PHE A 141 3.951 -6.263 1.759 1.00 0.00 H new ATOM 0 HA PHE A 141 3.188 -3.533 0.855 1.00 0.00 H new ATOM 0 HB2 PHE A 141 2.784 -4.408 3.747 1.00 0.00 H new ATOM 0 HB3 PHE A 141 2.279 -2.905 2.999 1.00 0.00 H new ATOM 0 HD1 PHE A 141 0.461 -2.976 1.183 1.00 0.00 H new ATOM 0 HD2 PHE A 141 1.393 -6.368 3.652 1.00 0.00 H new ATOM 0 HE1 PHE A 141 -1.719 -4.003 0.600 1.00 0.00 H new ATOM 0 HE2 PHE A 141 -0.786 -7.394 3.064 1.00 0.00 H new ATOM 0 HZ PHE A 141 -2.344 -6.209 1.544 1.00 0.00 H new ATOM 101 N ALA A 142 5.621 -3.196 1.394 1.00 0.00 N ATOM 102 CA ALA A 142 7.017 -2.861 1.809 1.00 0.00 C ATOM 103 C ALA A 142 7.174 -1.340 1.871 1.00 0.00 C ATOM 104 O ALA A 142 6.683 -0.624 1.019 1.00 0.00 O ATOM 105 CB ALA A 142 8.005 -3.435 0.794 1.00 0.00 C ATOM 0 H ALA A 142 5.350 -2.847 0.475 1.00 0.00 H new ATOM 0 HA ALA A 142 7.219 -3.290 2.790 1.00 0.00 H new ATOM 0 HB1 ALA A 142 9.023 -3.190 1.098 1.00 0.00 H new ATOM 0 HB2 ALA A 142 7.891 -4.518 0.748 1.00 0.00 H new ATOM 0 HB3 ALA A 142 7.807 -3.007 -0.189 1.00 0.00 H new ATOM 111 N ARG A 143 7.847 -0.845 2.877 1.00 0.00 N ATOM 112 CA ARG A 143 8.027 0.632 3.010 1.00 0.00 C ATOM 113 C ARG A 143 9.127 1.125 2.065 1.00 0.00 C ATOM 114 O ARG A 143 10.304 0.992 2.342 1.00 0.00 O ATOM 115 CB ARG A 143 8.413 0.965 4.454 1.00 0.00 C ATOM 116 CG ARG A 143 8.264 2.470 4.689 1.00 0.00 C ATOM 117 CD ARG A 143 8.422 2.774 6.180 1.00 0.00 C ATOM 118 NE ARG A 143 9.056 4.113 6.348 1.00 0.00 N ATOM 119 CZ ARG A 143 10.306 4.200 6.716 1.00 0.00 C ATOM 120 NH1 ARG A 143 11.199 3.408 6.185 1.00 0.00 N ATOM 121 NH2 ARG A 143 10.664 5.078 7.614 1.00 0.00 N ATOM 0 H ARG A 143 8.281 -1.401 3.614 1.00 0.00 H new ATOM 0 HA ARG A 143 7.091 1.127 2.749 1.00 0.00 H new ATOM 0 HB2 ARG A 143 7.778 0.413 5.148 1.00 0.00 H new ATOM 0 HB3 ARG A 143 9.440 0.656 4.647 1.00 0.00 H new ATOM 0 HG2 ARG A 143 9.014 3.014 4.115 1.00 0.00 H new ATOM 0 HG3 ARG A 143 7.288 2.808 4.340 1.00 0.00 H new ATOM 0 HD2 ARG A 143 7.449 2.756 6.671 1.00 0.00 H new ATOM 0 HD3 ARG A 143 9.034 2.008 6.656 1.00 0.00 H new ATOM 0 HE ARG A 143 8.514 4.960 6.176 1.00 0.00 H new ATOM 0 HH11 ARG A 143 10.920 2.722 5.483 1.00 0.00 H new ATOM 0 HH12 ARG A 143 12.175 3.475 6.472 1.00 0.00 H new ATOM 0 HH21 ARG A 143 9.967 5.697 8.029 1.00 0.00 H new ATOM 0 HH22 ARG A 143 11.641 5.145 7.901 1.00 0.00 H new ATOM 135 N LYS A 144 8.745 1.713 0.960 1.00 0.00 N ATOM 136 CA LYS A 144 9.750 2.243 -0.006 1.00 0.00 C ATOM 137 C LYS A 144 9.124 3.408 -0.782 1.00 0.00 C ATOM 138 O LYS A 144 7.970 3.736 -0.585 1.00 0.00 O ATOM 139 CB LYS A 144 10.183 1.134 -0.973 1.00 0.00 C ATOM 140 CG LYS A 144 8.964 0.589 -1.725 1.00 0.00 C ATOM 141 CD LYS A 144 9.236 -0.848 -2.182 1.00 0.00 C ATOM 142 CE LYS A 144 10.408 -0.867 -3.169 1.00 0.00 C ATOM 143 NZ LYS A 144 9.981 -0.262 -4.462 1.00 0.00 N ATOM 0 H LYS A 144 7.772 1.849 0.685 1.00 0.00 H new ATOM 0 HA LYS A 144 10.631 2.594 0.532 1.00 0.00 H new ATOM 0 HB2 LYS A 144 10.914 1.523 -1.682 1.00 0.00 H new ATOM 0 HB3 LYS A 144 10.670 0.330 -0.422 1.00 0.00 H new ATOM 0 HG2 LYS A 144 8.086 0.615 -1.080 1.00 0.00 H new ATOM 0 HG3 LYS A 144 8.745 1.219 -2.587 1.00 0.00 H new ATOM 0 HD2 LYS A 144 9.464 -1.476 -1.321 1.00 0.00 H new ATOM 0 HD3 LYS A 144 8.345 -1.264 -2.653 1.00 0.00 H new ATOM 0 HE2 LYS A 144 11.252 -0.313 -2.758 1.00 0.00 H new ATOM 0 HE3 LYS A 144 10.746 -1.891 -3.329 1.00 0.00 H new ATOM 0 HZ1 LYS A 144 10.749 -0.352 -5.158 1.00 0.00 H new ATOM 0 HZ2 LYS A 144 9.136 -0.755 -4.814 1.00 0.00 H new ATOM 0 HZ3 LYS A 144 9.760 0.744 -4.318 1.00 0.00 H new ATOM 157 N THR A 145 9.873 4.039 -1.654 1.00 0.00 N ATOM 158 CA THR A 145 9.309 5.188 -2.428 1.00 0.00 C ATOM 159 C THR A 145 9.517 4.971 -3.926 1.00 0.00 C ATOM 160 O THR A 145 10.229 4.080 -4.346 1.00 0.00 O ATOM 161 CB THR A 145 10.000 6.482 -2.003 1.00 0.00 C ATOM 162 OG1 THR A 145 9.564 7.548 -2.833 1.00 0.00 O ATOM 163 CG2 THR A 145 11.508 6.318 -2.132 1.00 0.00 C ATOM 0 H THR A 145 10.845 3.809 -1.862 1.00 0.00 H new ATOM 0 HA THR A 145 8.241 5.258 -2.224 1.00 0.00 H new ATOM 0 HB THR A 145 9.747 6.705 -0.966 1.00 0.00 H new ATOM 0 HG1 THR A 145 10.006 8.378 -2.559 1.00 0.00 H new ATOM 0 HG21 THR A 145 12.002 7.241 -1.829 1.00 0.00 H new ATOM 0 HG22 THR A 145 11.841 5.501 -1.492 1.00 0.00 H new ATOM 0 HG23 THR A 145 11.762 6.094 -3.168 1.00 0.00 H new ATOM 171 N PHE A 146 8.887 5.788 -4.731 1.00 0.00 N ATOM 172 CA PHE A 146 9.022 5.649 -6.214 1.00 0.00 C ATOM 173 C PHE A 146 9.996 6.703 -6.742 1.00 0.00 C ATOM 174 O PHE A 146 10.032 7.823 -6.266 1.00 0.00 O ATOM 175 CB PHE A 146 7.651 5.844 -6.873 1.00 0.00 C ATOM 176 CG PHE A 146 6.634 4.966 -6.184 1.00 0.00 C ATOM 177 CD1 PHE A 146 6.060 5.380 -4.976 1.00 0.00 C ATOM 178 CD2 PHE A 146 6.277 3.735 -6.744 1.00 0.00 C ATOM 179 CE1 PHE A 146 5.132 4.561 -4.326 1.00 0.00 C ATOM 180 CE2 PHE A 146 5.346 2.916 -6.096 1.00 0.00 C ATOM 181 CZ PHE A 146 4.775 3.330 -4.887 1.00 0.00 C ATOM 0 H PHE A 146 8.282 6.549 -4.424 1.00 0.00 H new ATOM 0 HA PHE A 146 9.402 4.655 -6.451 1.00 0.00 H new ATOM 0 HB2 PHE A 146 7.349 6.889 -6.808 1.00 0.00 H new ATOM 0 HB3 PHE A 146 7.706 5.594 -7.932 1.00 0.00 H new ATOM 0 HD1 PHE A 146 6.334 6.332 -4.546 1.00 0.00 H new ATOM 0 HD2 PHE A 146 6.720 3.417 -7.676 1.00 0.00 H new ATOM 0 HE1 PHE A 146 4.691 4.878 -3.392 1.00 0.00 H new ATOM 0 HE2 PHE A 146 5.068 1.966 -6.528 1.00 0.00 H new ATOM 0 HZ PHE A 146 4.057 2.698 -4.386 1.00 0.00 H new ATOM 191 N LEU A 147 10.785 6.353 -7.727 1.00 0.00 N ATOM 192 CA LEU A 147 11.762 7.326 -8.297 1.00 0.00 C ATOM 193 C LEU A 147 11.010 8.509 -8.909 1.00 0.00 C ATOM 194 O LEU A 147 11.476 9.633 -8.877 1.00 0.00 O ATOM 195 CB LEU A 147 12.594 6.637 -9.383 1.00 0.00 C ATOM 196 CG LEU A 147 13.797 5.945 -8.744 1.00 0.00 C ATOM 197 CD1 LEU A 147 14.193 4.729 -9.585 1.00 0.00 C ATOM 198 CD2 LEU A 147 14.972 6.923 -8.681 1.00 0.00 C ATOM 0 H LEU A 147 10.793 5.430 -8.162 1.00 0.00 H new ATOM 0 HA LEU A 147 12.419 7.684 -7.505 1.00 0.00 H new ATOM 0 HB2 LEU A 147 11.983 5.908 -9.916 1.00 0.00 H new ATOM 0 HB3 LEU A 147 12.930 7.369 -10.117 1.00 0.00 H new ATOM 0 HG LEU A 147 13.537 5.621 -7.736 1.00 0.00 H new ATOM 0 HD11 LEU A 147 15.051 4.235 -9.129 1.00 0.00 H new ATOM 0 HD12 LEU A 147 13.357 4.032 -9.633 1.00 0.00 H new ATOM 0 HD13 LEU A 147 14.454 5.053 -10.593 1.00 0.00 H new ATOM 0 HD21 LEU A 147 15.831 6.431 -8.225 1.00 0.00 H new ATOM 0 HD22 LEU A 147 15.231 7.246 -9.689 1.00 0.00 H new ATOM 0 HD23 LEU A 147 14.692 7.790 -8.083 1.00 0.00 H new ATOM 210 N LYS A 148 9.851 8.262 -9.466 1.00 0.00 N ATOM 211 CA LYS A 148 9.061 9.368 -10.083 1.00 0.00 C ATOM 212 C LYS A 148 7.774 9.584 -9.286 1.00 0.00 C ATOM 213 O LYS A 148 7.620 9.078 -8.192 1.00 0.00 O ATOM 214 CB LYS A 148 8.713 9.000 -11.528 1.00 0.00 C ATOM 215 CG LYS A 148 9.994 8.660 -12.289 1.00 0.00 C ATOM 216 CD LYS A 148 9.761 8.841 -13.791 1.00 0.00 C ATOM 217 CE LYS A 148 9.369 7.499 -14.412 1.00 0.00 C ATOM 218 NZ LYS A 148 8.936 7.714 -15.822 1.00 0.00 N ATOM 0 H LYS A 148 9.418 7.340 -9.520 1.00 0.00 H new ATOM 0 HA LYS A 148 9.650 10.285 -10.073 1.00 0.00 H new ATOM 0 HB2 LYS A 148 8.031 8.150 -11.544 1.00 0.00 H new ATOM 0 HB3 LYS A 148 8.199 9.830 -12.012 1.00 0.00 H new ATOM 0 HG2 LYS A 148 10.808 9.304 -11.957 1.00 0.00 H new ATOM 0 HG3 LYS A 148 10.293 7.633 -12.078 1.00 0.00 H new ATOM 0 HD2 LYS A 148 8.975 9.576 -13.962 1.00 0.00 H new ATOM 0 HD3 LYS A 148 10.664 9.224 -14.266 1.00 0.00 H new ATOM 0 HE2 LYS A 148 10.213 6.810 -14.380 1.00 0.00 H new ATOM 0 HE3 LYS A 148 8.563 7.042 -13.838 1.00 0.00 H new ATOM 0 HZ1 LYS A 148 8.669 6.803 -16.246 1.00 0.00 H new ATOM 0 HZ2 LYS A 148 8.119 8.357 -15.840 1.00 0.00 H new ATOM 0 HZ3 LYS A 148 9.718 8.133 -16.365 1.00 0.00 H new ATOM 232 N LEU A 149 6.851 10.338 -9.830 1.00 0.00 N ATOM 233 CA LEU A 149 5.570 10.597 -9.112 1.00 0.00 C ATOM 234 C LEU A 149 4.559 9.500 -9.453 1.00 0.00 C ATOM 235 O LEU A 149 4.403 9.121 -10.598 1.00 0.00 O ATOM 236 CB LEU A 149 5.012 11.957 -9.540 1.00 0.00 C ATOM 237 CG LEU A 149 3.872 12.362 -8.605 1.00 0.00 C ATOM 238 CD1 LEU A 149 4.420 13.231 -7.474 1.00 0.00 C ATOM 239 CD2 LEU A 149 2.825 13.154 -9.393 1.00 0.00 C ATOM 0 H LEU A 149 6.932 10.785 -10.743 1.00 0.00 H new ATOM 0 HA LEU A 149 5.751 10.599 -8.037 1.00 0.00 H new ATOM 0 HB2 LEU A 149 5.801 12.709 -9.515 1.00 0.00 H new ATOM 0 HB3 LEU A 149 4.652 11.907 -10.568 1.00 0.00 H new ATOM 0 HG LEU A 149 3.414 11.467 -8.184 1.00 0.00 H new ATOM 0 HD11 LEU A 149 3.606 13.519 -6.809 1.00 0.00 H new ATOM 0 HD12 LEU A 149 5.166 12.669 -6.912 1.00 0.00 H new ATOM 0 HD13 LEU A 149 4.880 14.126 -7.893 1.00 0.00 H new ATOM 0 HD21 LEU A 149 2.011 13.444 -8.728 1.00 0.00 H new ATOM 0 HD22 LEU A 149 3.286 14.048 -9.813 1.00 0.00 H new ATOM 0 HD23 LEU A 149 2.432 12.535 -10.199 1.00 0.00 H new ATOM 251 N ALA A 150 3.869 8.994 -8.464 1.00 0.00 N ATOM 252 CA ALA A 150 2.858 7.925 -8.712 1.00 0.00 C ATOM 253 C ALA A 150 1.482 8.444 -8.278 1.00 0.00 C ATOM 254 O ALA A 150 1.268 9.639 -8.206 1.00 0.00 O ATOM 255 CB ALA A 150 3.237 6.675 -7.909 1.00 0.00 C ATOM 0 H ALA A 150 3.964 9.278 -7.489 1.00 0.00 H new ATOM 0 HA ALA A 150 2.828 7.664 -9.770 1.00 0.00 H new ATOM 0 HB1 ALA A 150 2.501 5.891 -8.087 1.00 0.00 H new ATOM 0 HB2 ALA A 150 4.221 6.326 -8.222 1.00 0.00 H new ATOM 0 HB3 ALA A 150 3.259 6.918 -6.847 1.00 0.00 H new ATOM 261 N PHE A 151 0.550 7.565 -7.994 1.00 0.00 N ATOM 262 CA PHE A 151 -0.808 8.028 -7.572 1.00 0.00 C ATOM 263 C PHE A 151 -1.491 6.947 -6.725 1.00 0.00 C ATOM 264 O PHE A 151 -1.555 5.792 -7.107 1.00 0.00 O ATOM 265 CB PHE A 151 -1.657 8.302 -8.808 1.00 0.00 C ATOM 266 CG PHE A 151 -1.399 9.700 -9.322 1.00 0.00 C ATOM 267 CD1 PHE A 151 -2.132 10.777 -8.811 1.00 0.00 C ATOM 268 CD2 PHE A 151 -0.431 9.918 -10.310 1.00 0.00 C ATOM 269 CE1 PHE A 151 -1.898 12.072 -9.288 1.00 0.00 C ATOM 270 CE2 PHE A 151 -0.197 11.213 -10.786 1.00 0.00 C ATOM 271 CZ PHE A 151 -0.930 12.292 -10.275 1.00 0.00 C ATOM 0 H PHE A 151 0.671 6.553 -8.036 1.00 0.00 H new ATOM 0 HA PHE A 151 -0.705 8.939 -6.982 1.00 0.00 H new ATOM 0 HB2 PHE A 151 -1.426 7.573 -9.585 1.00 0.00 H new ATOM 0 HB3 PHE A 151 -2.713 8.186 -8.565 1.00 0.00 H new ATOM 0 HD1 PHE A 151 -2.878 10.609 -8.049 1.00 0.00 H new ATOM 0 HD2 PHE A 151 0.135 9.087 -10.705 1.00 0.00 H new ATOM 0 HE1 PHE A 151 -2.465 12.902 -8.894 1.00 0.00 H new ATOM 0 HE2 PHE A 151 0.550 11.381 -11.548 1.00 0.00 H new ATOM 0 HZ PHE A 151 -0.749 13.291 -10.642 1.00 0.00 H new ATOM 281 N CYS A 152 -1.997 7.318 -5.578 1.00 0.00 N ATOM 282 CA CYS A 152 -2.676 6.335 -4.686 1.00 0.00 C ATOM 283 C CYS A 152 -4.107 6.088 -5.167 1.00 0.00 C ATOM 284 O CYS A 152 -4.955 6.956 -5.081 1.00 0.00 O ATOM 285 CB CYS A 152 -2.721 6.905 -3.272 1.00 0.00 C ATOM 286 SG CYS A 152 -3.416 5.681 -2.136 1.00 0.00 S ATOM 0 H CYS A 152 -1.968 8.272 -5.218 1.00 0.00 H new ATOM 0 HA CYS A 152 -2.126 5.394 -4.702 1.00 0.00 H new ATOM 0 HB2 CYS A 152 -1.717 7.183 -2.951 1.00 0.00 H new ATOM 0 HB3 CYS A 152 -3.324 7.813 -3.256 1.00 0.00 H new ATOM 0 HG CYS A 152 -4.168 6.279 -1.260 1.00 0.00 H new ATOM 291 N ASP A 153 -4.383 4.903 -5.645 1.00 0.00 N ATOM 292 CA ASP A 153 -5.769 4.589 -6.117 1.00 0.00 C ATOM 293 C ASP A 153 -6.786 4.756 -4.967 1.00 0.00 C ATOM 294 O ASP A 153 -7.975 4.867 -5.198 1.00 0.00 O ATOM 295 CB ASP A 153 -5.814 3.146 -6.629 1.00 0.00 C ATOM 296 CG ASP A 153 -5.604 3.131 -8.145 1.00 0.00 C ATOM 297 OD1 ASP A 153 -6.079 4.045 -8.799 1.00 0.00 O ATOM 298 OD2 ASP A 153 -4.970 2.205 -8.625 1.00 0.00 O ATOM 0 H ASP A 153 -3.712 4.139 -5.730 1.00 0.00 H new ATOM 0 HA ASP A 153 -6.032 5.279 -6.919 1.00 0.00 H new ATOM 0 HB2 ASP A 153 -5.043 2.552 -6.139 1.00 0.00 H new ATOM 0 HB3 ASP A 153 -6.773 2.691 -6.380 1.00 0.00 H new ATOM 303 N ILE A 154 -6.330 4.758 -3.736 1.00 0.00 N ATOM 304 CA ILE A 154 -7.265 4.897 -2.571 1.00 0.00 C ATOM 305 C ILE A 154 -7.531 6.370 -2.251 1.00 0.00 C ATOM 306 O ILE A 154 -8.595 6.718 -1.774 1.00 0.00 O ATOM 307 CB ILE A 154 -6.627 4.245 -1.332 1.00 0.00 C ATOM 308 CG1 ILE A 154 -6.217 2.773 -1.701 1.00 0.00 C ATOM 309 CG2 ILE A 154 -7.602 4.345 -0.136 1.00 0.00 C ATOM 310 CD1 ILE A 154 -6.787 1.708 -0.738 1.00 0.00 C ATOM 0 H ILE A 154 -5.345 4.669 -3.486 1.00 0.00 H new ATOM 0 HA ILE A 154 -8.206 4.411 -2.830 1.00 0.00 H new ATOM 0 HB ILE A 154 -5.719 4.763 -1.023 1.00 0.00 H new ATOM 0 HG12 ILE A 154 -6.557 2.554 -2.713 1.00 0.00 H new ATOM 0 HG13 ILE A 154 -5.130 2.699 -1.707 1.00 0.00 H new ATOM 0 HG21 ILE A 154 -7.150 3.883 0.742 1.00 0.00 H new ATOM 0 HG22 ILE A 154 -7.814 5.393 0.074 1.00 0.00 H new ATOM 0 HG23 ILE A 154 -8.531 3.829 -0.380 1.00 0.00 H new ATOM 0 HD11 ILE A 154 -6.462 0.718 -1.057 1.00 0.00 H new ATOM 0 HD12 ILE A 154 -6.426 1.901 0.272 1.00 0.00 H new ATOM 0 HD13 ILE A 154 -7.876 1.753 -0.749 1.00 0.00 H new ATOM 322 N CYS A 155 -6.562 7.217 -2.448 1.00 0.00 N ATOM 323 CA CYS A 155 -6.744 8.645 -2.086 1.00 0.00 C ATOM 324 C CYS A 155 -6.984 9.523 -3.322 1.00 0.00 C ATOM 325 O CYS A 155 -7.188 10.716 -3.209 1.00 0.00 O ATOM 326 CB CYS A 155 -5.506 9.081 -1.330 1.00 0.00 C ATOM 327 SG CYS A 155 -5.343 8.057 0.164 1.00 0.00 S ATOM 0 H CYS A 155 -5.652 6.981 -2.844 1.00 0.00 H new ATOM 0 HA CYS A 155 -7.631 8.761 -1.463 1.00 0.00 H new ATOM 0 HB2 CYS A 155 -4.622 8.975 -1.959 1.00 0.00 H new ATOM 0 HB3 CYS A 155 -5.580 10.134 -1.060 1.00 0.00 H new ATOM 0 HG CYS A 155 -4.085 7.829 0.399 1.00 0.00 H new ATOM 332 N GLN A 156 -6.996 8.941 -4.497 1.00 0.00 N ATOM 333 CA GLN A 156 -7.265 9.728 -5.739 1.00 0.00 C ATOM 334 C GLN A 156 -6.268 10.885 -5.922 1.00 0.00 C ATOM 335 O GLN A 156 -6.492 11.751 -6.749 1.00 0.00 O ATOM 336 CB GLN A 156 -8.683 10.298 -5.671 1.00 0.00 C ATOM 337 CG GLN A 156 -9.682 9.159 -5.453 1.00 0.00 C ATOM 338 CD GLN A 156 -11.088 9.740 -5.287 1.00 0.00 C ATOM 339 OE1 GLN A 156 -11.587 9.849 -4.184 1.00 0.00 O ATOM 340 NE2 GLN A 156 -11.754 10.119 -6.344 1.00 0.00 N ATOM 0 H GLN A 156 -6.829 7.946 -4.649 1.00 0.00 H new ATOM 0 HA GLN A 156 -7.154 9.055 -6.589 1.00 0.00 H new ATOM 0 HB2 GLN A 156 -8.757 11.021 -4.859 1.00 0.00 H new ATOM 0 HB3 GLN A 156 -8.917 10.830 -6.593 1.00 0.00 H new ATOM 0 HG2 GLN A 156 -9.658 8.473 -6.299 1.00 0.00 H new ATOM 0 HG3 GLN A 156 -9.407 8.584 -4.569 1.00 0.00 H new ATOM 0 HE21 GLN A 156 -11.336 10.028 -7.270 1.00 0.00 H new ATOM 0 HE22 GLN A 156 -12.692 10.506 -6.244 1.00 0.00 H new ATOM 349 N LYS A 157 -5.172 10.916 -5.196 1.00 0.00 N ATOM 350 CA LYS A 157 -4.196 12.018 -5.385 1.00 0.00 C ATOM 351 C LYS A 157 -2.841 11.396 -5.687 1.00 0.00 C ATOM 352 O LYS A 157 -2.727 10.199 -5.843 1.00 0.00 O ATOM 353 CB LYS A 157 -4.112 12.857 -4.106 1.00 0.00 C ATOM 354 CG LYS A 157 -5.410 13.652 -3.929 1.00 0.00 C ATOM 355 CD LYS A 157 -5.792 13.693 -2.446 1.00 0.00 C ATOM 356 CE LYS A 157 -6.577 14.975 -2.150 1.00 0.00 C ATOM 357 NZ LYS A 157 -5.663 15.990 -1.553 1.00 0.00 N ATOM 0 H LYS A 157 -4.920 10.227 -4.488 1.00 0.00 H new ATOM 0 HA LYS A 157 -4.505 12.666 -6.205 1.00 0.00 H new ATOM 0 HB2 LYS A 157 -3.949 12.210 -3.244 1.00 0.00 H new ATOM 0 HB3 LYS A 157 -3.261 13.537 -4.160 1.00 0.00 H new ATOM 0 HG2 LYS A 157 -5.282 14.665 -4.310 1.00 0.00 H new ATOM 0 HG3 LYS A 157 -6.211 13.193 -4.508 1.00 0.00 H new ATOM 0 HD2 LYS A 157 -6.393 12.820 -2.191 1.00 0.00 H new ATOM 0 HD3 LYS A 157 -4.895 13.654 -1.828 1.00 0.00 H new ATOM 0 HE2 LYS A 157 -7.020 15.363 -3.067 1.00 0.00 H new ATOM 0 HE3 LYS A 157 -7.398 14.762 -1.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 157 -6.195 16.861 -1.352 1.00 0.00 H new ATOM 0 HZ2 LYS A 157 -5.261 15.618 -0.669 1.00 0.00 H new ATOM 0 HZ3 LYS A 157 -4.894 16.201 -2.221 1.00 0.00 H new ATOM 371 N PHE A 158 -1.816 12.191 -5.759 1.00 0.00 N ATOM 372 CA PHE A 158 -0.452 11.657 -6.034 1.00 0.00 C ATOM 373 C PHE A 158 -0.078 10.630 -4.942 1.00 0.00 C ATOM 374 O PHE A 158 -0.665 10.626 -3.875 1.00 0.00 O ATOM 375 CB PHE A 158 0.531 12.842 -5.969 1.00 0.00 C ATOM 376 CG PHE A 158 0.666 13.261 -4.518 1.00 0.00 C ATOM 377 CD1 PHE A 158 -0.276 14.114 -3.939 1.00 0.00 C ATOM 378 CD2 PHE A 158 1.691 12.715 -3.740 1.00 0.00 C ATOM 379 CE1 PHE A 158 -0.184 14.433 -2.583 1.00 0.00 C ATOM 380 CE2 PHE A 158 1.779 13.024 -2.384 1.00 0.00 C ATOM 381 CZ PHE A 158 0.841 13.886 -1.801 1.00 0.00 C ATOM 0 H PHE A 158 -1.863 13.203 -5.638 1.00 0.00 H new ATOM 0 HA PHE A 158 -0.415 11.173 -7.010 1.00 0.00 H new ATOM 0 HB2 PHE A 158 1.501 12.555 -6.374 1.00 0.00 H new ATOM 0 HB3 PHE A 158 0.166 13.673 -6.573 1.00 0.00 H new ATOM 0 HD1 PHE A 158 -1.074 14.526 -4.539 1.00 0.00 H new ATOM 0 HD2 PHE A 158 2.416 12.053 -4.190 1.00 0.00 H new ATOM 0 HE1 PHE A 158 -0.904 15.103 -2.136 1.00 0.00 H new ATOM 0 HE2 PHE A 158 2.570 12.599 -1.783 1.00 0.00 H new ATOM 0 HZ PHE A 158 0.908 14.128 -0.751 1.00 0.00 H new ATOM 391 N LEU A 159 0.924 9.824 -5.169 1.00 0.00 N ATOM 392 CA LEU A 159 1.366 8.875 -4.105 1.00 0.00 C ATOM 393 C LEU A 159 2.838 9.154 -3.788 1.00 0.00 C ATOM 394 O LEU A 159 3.623 9.455 -4.667 1.00 0.00 O ATOM 395 CB LEU A 159 1.184 7.425 -4.555 1.00 0.00 C ATOM 396 CG LEU A 159 1.656 6.448 -3.462 1.00 0.00 C ATOM 397 CD1 LEU A 159 0.957 6.716 -2.124 1.00 0.00 C ATOM 398 CD2 LEU A 159 1.310 5.043 -3.897 1.00 0.00 C ATOM 0 H LEU A 159 1.453 9.781 -6.040 1.00 0.00 H new ATOM 0 HA LEU A 159 0.757 9.020 -3.213 1.00 0.00 H new ATOM 0 HB2 LEU A 159 0.135 7.240 -4.785 1.00 0.00 H new ATOM 0 HB3 LEU A 159 1.747 7.251 -5.472 1.00 0.00 H new ATOM 0 HG LEU A 159 2.730 6.579 -3.327 1.00 0.00 H new ATOM 0 HD11 LEU A 159 1.316 6.007 -1.378 1.00 0.00 H new ATOM 0 HD12 LEU A 159 1.177 7.732 -1.795 1.00 0.00 H new ATOM 0 HD13 LEU A 159 -0.120 6.600 -2.246 1.00 0.00 H new ATOM 0 HD21 LEU A 159 1.637 4.335 -3.135 1.00 0.00 H new ATOM 0 HD22 LEU A 159 0.232 4.959 -4.032 1.00 0.00 H new ATOM 0 HD23 LEU A 159 1.812 4.820 -4.839 1.00 0.00 H new ATOM 410 N LEU A 160 3.206 9.089 -2.535 1.00 0.00 N ATOM 411 CA LEU A 160 4.600 9.381 -2.137 1.00 0.00 C ATOM 412 C LEU A 160 5.230 8.148 -1.481 1.00 0.00 C ATOM 413 O LEU A 160 4.698 7.057 -1.548 1.00 0.00 O ATOM 414 CB LEU A 160 4.548 10.536 -1.137 1.00 0.00 C ATOM 415 CG LEU A 160 3.691 10.145 0.084 1.00 0.00 C ATOM 416 CD1 LEU A 160 4.475 10.403 1.375 1.00 0.00 C ATOM 417 CD2 LEU A 160 2.405 10.978 0.104 1.00 0.00 C ATOM 0 H LEU A 160 2.585 8.842 -1.765 1.00 0.00 H new ATOM 0 HA LEU A 160 5.204 9.644 -3.005 1.00 0.00 H new ATOM 0 HB2 LEU A 160 5.557 10.793 -0.815 1.00 0.00 H new ATOM 0 HB3 LEU A 160 4.130 11.422 -1.615 1.00 0.00 H new ATOM 0 HG LEU A 160 3.441 9.086 0.014 1.00 0.00 H new ATOM 0 HD11 LEU A 160 3.864 10.125 2.234 1.00 0.00 H new ATOM 0 HD12 LEU A 160 5.388 9.808 1.371 1.00 0.00 H new ATOM 0 HD13 LEU A 160 4.732 11.460 1.440 1.00 0.00 H new ATOM 0 HD21 LEU A 160 1.803 10.698 0.969 1.00 0.00 H new ATOM 0 HD22 LEU A 160 2.658 12.036 0.166 1.00 0.00 H new ATOM 0 HD23 LEU A 160 1.838 10.793 -0.808 1.00 0.00 H new ATOM 429 N ASN A 161 6.359 8.321 -0.838 1.00 0.00 N ATOM 430 CA ASN A 161 7.040 7.174 -0.155 1.00 0.00 C ATOM 431 C ASN A 161 6.050 6.490 0.802 1.00 0.00 C ATOM 432 O ASN A 161 5.825 6.965 1.901 1.00 0.00 O ATOM 433 CB ASN A 161 8.225 7.720 0.655 1.00 0.00 C ATOM 434 CG ASN A 161 8.962 6.573 1.363 1.00 0.00 C ATOM 435 OD1 ASN A 161 8.589 5.422 1.241 1.00 0.00 O ATOM 436 ND2 ASN A 161 10.002 6.844 2.100 1.00 0.00 N ATOM 0 H ASN A 161 6.843 9.215 -0.756 1.00 0.00 H new ATOM 0 HA ASN A 161 7.388 6.453 -0.895 1.00 0.00 H new ATOM 0 HB2 ASN A 161 8.912 8.250 -0.005 1.00 0.00 H new ATOM 0 HB3 ASN A 161 7.870 8.442 1.391 1.00 0.00 H new ATOM 0 HD21 ASN A 161 10.502 6.091 2.573 1.00 0.00 H new ATOM 0 HD22 ASN A 161 10.316 7.809 2.203 1.00 0.00 H new ATOM 443 N GLY A 162 5.452 5.391 0.403 1.00 0.00 N ATOM 444 CA GLY A 162 4.478 4.710 1.303 1.00 0.00 C ATOM 445 C GLY A 162 4.737 3.207 1.296 1.00 0.00 C ATOM 446 O GLY A 162 5.862 2.760 1.414 1.00 0.00 O ATOM 0 H GLY A 162 5.598 4.942 -0.501 1.00 0.00 H new ATOM 0 HA2 GLY A 162 4.570 5.100 2.317 1.00 0.00 H new ATOM 0 HA3 GLY A 162 3.459 4.915 0.974 1.00 0.00 H new ATOM 450 N PHE A 163 3.698 2.429 1.158 1.00 0.00 N ATOM 451 CA PHE A 163 3.861 0.953 1.139 1.00 0.00 C ATOM 452 C PHE A 163 3.287 0.393 -0.165 1.00 0.00 C ATOM 453 O PHE A 163 2.104 0.512 -0.439 1.00 0.00 O ATOM 454 CB PHE A 163 3.124 0.341 2.333 1.00 0.00 C ATOM 455 CG PHE A 163 3.932 0.554 3.591 1.00 0.00 C ATOM 456 CD1 PHE A 163 4.041 1.834 4.145 1.00 0.00 C ATOM 457 CD2 PHE A 163 4.575 -0.531 4.203 1.00 0.00 C ATOM 458 CE1 PHE A 163 4.792 2.031 5.311 1.00 0.00 C ATOM 459 CE2 PHE A 163 5.325 -0.333 5.369 1.00 0.00 C ATOM 460 CZ PHE A 163 5.433 0.948 5.923 1.00 0.00 C ATOM 0 H PHE A 163 2.738 2.758 1.057 1.00 0.00 H new ATOM 0 HA PHE A 163 4.920 0.703 1.204 1.00 0.00 H new ATOM 0 HB2 PHE A 163 2.140 0.798 2.439 1.00 0.00 H new ATOM 0 HB3 PHE A 163 2.964 -0.724 2.167 1.00 0.00 H new ATOM 0 HD1 PHE A 163 3.546 2.670 3.674 1.00 0.00 H new ATOM 0 HD2 PHE A 163 4.492 -1.519 3.775 1.00 0.00 H new ATOM 0 HE1 PHE A 163 4.876 3.019 5.738 1.00 0.00 H new ATOM 0 HE2 PHE A 163 5.820 -1.169 5.841 1.00 0.00 H new ATOM 0 HZ PHE A 163 6.011 1.100 6.823 1.00 0.00 H new ATOM 470 N ARG A 164 4.126 -0.195 -0.978 1.00 0.00 N ATOM 471 CA ARG A 164 3.659 -0.759 -2.280 1.00 0.00 C ATOM 472 C ARG A 164 3.902 -2.276 -2.340 1.00 0.00 C ATOM 473 O ARG A 164 4.963 -2.758 -1.993 1.00 0.00 O ATOM 474 CB ARG A 164 4.434 -0.111 -3.432 1.00 0.00 C ATOM 475 CG ARG A 164 5.936 -0.041 -3.103 1.00 0.00 C ATOM 476 CD ARG A 164 6.702 0.612 -4.259 1.00 0.00 C ATOM 477 NE ARG A 164 6.284 0.019 -5.562 1.00 0.00 N ATOM 478 CZ ARG A 164 7.181 -0.488 -6.363 1.00 0.00 C ATOM 479 NH1 ARG A 164 8.118 0.273 -6.855 1.00 0.00 N ATOM 480 NH2 ARG A 164 7.138 -1.755 -6.671 1.00 0.00 N ATOM 0 H ARG A 164 5.123 -0.310 -0.794 1.00 0.00 H new ATOM 0 HA ARG A 164 2.592 -0.556 -2.368 1.00 0.00 H new ATOM 0 HB2 ARG A 164 4.283 -0.684 -4.347 1.00 0.00 H new ATOM 0 HB3 ARG A 164 4.050 0.892 -3.617 1.00 0.00 H new ATOM 0 HG2 ARG A 164 6.089 0.530 -2.187 1.00 0.00 H new ATOM 0 HG3 ARG A 164 6.323 -1.044 -2.921 1.00 0.00 H new ATOM 0 HD2 ARG A 164 6.517 1.686 -4.265 1.00 0.00 H new ATOM 0 HD3 ARG A 164 7.774 0.474 -4.117 1.00 0.00 H new ATOM 0 HE ARG A 164 5.299 0.010 -5.827 1.00 0.00 H new ATOM 0 HH11 ARG A 164 8.150 1.264 -6.614 1.00 0.00 H new ATOM 0 HH12 ARG A 164 8.820 -0.122 -7.481 1.00 0.00 H new ATOM 0 HH21 ARG A 164 6.404 -2.349 -6.286 1.00 0.00 H new ATOM 0 HH22 ARG A 164 7.839 -2.152 -7.297 1.00 0.00 H new ATOM 494 N CYS A 165 2.931 -3.024 -2.819 1.00 0.00 N ATOM 495 CA CYS A 165 3.100 -4.508 -2.955 1.00 0.00 C ATOM 496 C CYS A 165 4.055 -4.748 -4.124 1.00 0.00 C ATOM 497 O CYS A 165 3.813 -4.299 -5.232 1.00 0.00 O ATOM 498 CB CYS A 165 1.733 -5.148 -3.245 1.00 0.00 C ATOM 499 SG CYS A 165 1.868 -6.937 -3.573 1.00 0.00 S ATOM 0 H CYS A 165 2.025 -2.667 -3.123 1.00 0.00 H new ATOM 0 HA CYS A 165 3.499 -4.949 -2.041 1.00 0.00 H new ATOM 0 HB2 CYS A 165 1.069 -4.985 -2.396 1.00 0.00 H new ATOM 0 HB3 CYS A 165 1.278 -4.656 -4.104 1.00 0.00 H new ATOM 0 HG CYS A 165 0.782 -7.355 -4.153 1.00 0.00 H new ATOM 504 N GLN A 166 5.145 -5.428 -3.872 1.00 0.00 N ATOM 505 CA GLN A 166 6.156 -5.683 -4.947 1.00 0.00 C ATOM 506 C GLN A 166 5.832 -6.958 -5.741 1.00 0.00 C ATOM 507 O GLN A 166 6.684 -7.507 -6.413 1.00 0.00 O ATOM 508 CB GLN A 166 7.532 -5.834 -4.300 1.00 0.00 C ATOM 509 CG GLN A 166 8.141 -4.450 -4.068 1.00 0.00 C ATOM 510 CD GLN A 166 9.611 -4.598 -3.673 1.00 0.00 C ATOM 511 OE1 GLN A 166 10.420 -5.050 -4.458 1.00 0.00 O ATOM 512 NE2 GLN A 166 9.992 -4.235 -2.479 1.00 0.00 N ATOM 0 H GLN A 166 5.381 -5.821 -2.961 1.00 0.00 H new ATOM 0 HA GLN A 166 6.140 -4.842 -5.640 1.00 0.00 H new ATOM 0 HB2 GLN A 166 7.444 -6.368 -3.354 1.00 0.00 H new ATOM 0 HB3 GLN A 166 8.184 -6.427 -4.941 1.00 0.00 H new ATOM 0 HG2 GLN A 166 8.056 -3.847 -4.972 1.00 0.00 H new ATOM 0 HG3 GLN A 166 7.594 -3.927 -3.284 1.00 0.00 H new ATOM 0 HE21 GLN A 166 9.312 -3.855 -1.820 1.00 0.00 H new ATOM 0 HE22 GLN A 166 10.970 -4.331 -2.205 1.00 0.00 H new ATOM 521 N THR A 167 4.615 -7.423 -5.683 1.00 0.00 N ATOM 522 CA THR A 167 4.227 -8.648 -6.445 1.00 0.00 C ATOM 523 C THR A 167 3.195 -8.251 -7.503 1.00 0.00 C ATOM 524 O THR A 167 3.202 -8.755 -8.611 1.00 0.00 O ATOM 525 CB THR A 167 3.629 -9.700 -5.495 1.00 0.00 C ATOM 526 OG1 THR A 167 3.622 -9.206 -4.162 1.00 0.00 O ATOM 527 CG2 THR A 167 4.459 -10.987 -5.555 1.00 0.00 C ATOM 0 H THR A 167 3.864 -7.004 -5.135 1.00 0.00 H new ATOM 0 HA THR A 167 5.106 -9.081 -6.922 1.00 0.00 H new ATOM 0 HB THR A 167 2.606 -9.912 -5.806 1.00 0.00 H new ATOM 0 HG1 THR A 167 2.811 -8.676 -4.014 1.00 0.00 H new ATOM 0 HG21 THR A 167 4.031 -11.728 -4.880 1.00 0.00 H new ATOM 0 HG22 THR A 167 4.453 -11.377 -6.573 1.00 0.00 H new ATOM 0 HG23 THR A 167 5.485 -10.773 -5.255 1.00 0.00 H new ATOM 535 N CYS A 168 2.315 -7.340 -7.169 1.00 0.00 N ATOM 536 CA CYS A 168 1.285 -6.888 -8.145 1.00 0.00 C ATOM 537 C CYS A 168 1.604 -5.458 -8.582 1.00 0.00 C ATOM 538 O CYS A 168 1.333 -5.063 -9.701 1.00 0.00 O ATOM 539 CB CYS A 168 -0.101 -6.922 -7.485 1.00 0.00 C ATOM 540 SG CYS A 168 -0.110 -5.890 -5.990 1.00 0.00 S ATOM 0 H CYS A 168 2.268 -6.889 -6.255 1.00 0.00 H new ATOM 0 HA CYS A 168 1.288 -7.549 -9.012 1.00 0.00 H new ATOM 0 HB2 CYS A 168 -0.855 -6.565 -8.187 1.00 0.00 H new ATOM 0 HB3 CYS A 168 -0.365 -7.948 -7.229 1.00 0.00 H new ATOM 0 HG CYS A 168 0.955 -6.136 -5.286 1.00 0.00 H new ATOM 545 N GLY A 169 2.161 -4.677 -7.691 1.00 0.00 N ATOM 546 CA GLY A 169 2.481 -3.265 -8.024 1.00 0.00 C ATOM 547 C GLY A 169 1.470 -2.371 -7.315 1.00 0.00 C ATOM 548 O GLY A 169 1.039 -1.363 -7.842 1.00 0.00 O ATOM 0 H GLY A 169 2.407 -4.963 -6.743 1.00 0.00 H new ATOM 0 HA2 GLY A 169 3.495 -3.019 -7.707 1.00 0.00 H new ATOM 0 HA3 GLY A 169 2.437 -3.109 -9.102 1.00 0.00 H new ATOM 552 N TYR A 170 1.096 -2.735 -6.112 1.00 0.00 N ATOM 553 CA TYR A 170 0.115 -1.903 -5.350 1.00 0.00 C ATOM 554 C TYR A 170 0.878 -0.736 -4.745 1.00 0.00 C ATOM 555 O TYR A 170 2.079 -0.813 -4.579 1.00 0.00 O ATOM 556 CB TYR A 170 -0.552 -2.736 -4.247 1.00 0.00 C ATOM 557 CG TYR A 170 -2.048 -2.539 -4.290 1.00 0.00 C ATOM 558 CD1 TYR A 170 -2.811 -3.182 -5.271 1.00 0.00 C ATOM 559 CD2 TYR A 170 -2.670 -1.716 -3.349 1.00 0.00 C ATOM 560 CE1 TYR A 170 -4.198 -3.003 -5.309 1.00 0.00 C ATOM 561 CE2 TYR A 170 -4.058 -1.534 -3.385 1.00 0.00 C ATOM 562 CZ TYR A 170 -4.822 -2.178 -4.365 1.00 0.00 C ATOM 563 OH TYR A 170 -6.191 -1.999 -4.402 1.00 0.00 O ATOM 0 H TYR A 170 1.427 -3.569 -5.627 1.00 0.00 H new ATOM 0 HA TYR A 170 -0.673 -1.542 -6.011 1.00 0.00 H new ATOM 0 HB2 TYR A 170 -0.311 -3.791 -4.379 1.00 0.00 H new ATOM 0 HB3 TYR A 170 -0.165 -2.441 -3.272 1.00 0.00 H new ATOM 0 HD1 TYR A 170 -2.329 -3.817 -5.999 1.00 0.00 H new ATOM 0 HD2 TYR A 170 -2.080 -1.219 -2.593 1.00 0.00 H new ATOM 0 HE1 TYR A 170 -4.787 -3.500 -6.065 1.00 0.00 H new ATOM 0 HE2 TYR A 170 -4.539 -0.897 -2.657 1.00 0.00 H new ATOM 0 HH TYR A 170 -6.462 -1.398 -3.677 1.00 0.00 H new ATOM 573 N LYS A 171 0.217 0.352 -4.449 1.00 0.00 N ATOM 574 CA LYS A 171 0.955 1.521 -3.899 1.00 0.00 C ATOM 575 C LYS A 171 0.000 2.463 -3.155 1.00 0.00 C ATOM 576 O LYS A 171 -0.976 2.910 -3.728 1.00 0.00 O ATOM 577 CB LYS A 171 1.594 2.238 -5.095 1.00 0.00 C ATOM 578 CG LYS A 171 0.506 2.783 -6.031 1.00 0.00 C ATOM 579 CD LYS A 171 1.109 3.059 -7.410 1.00 0.00 C ATOM 580 CE LYS A 171 1.200 1.750 -8.201 1.00 0.00 C ATOM 581 NZ LYS A 171 1.399 2.055 -9.647 1.00 0.00 N ATOM 0 H LYS A 171 -0.789 0.479 -4.563 1.00 0.00 H new ATOM 0 HA LYS A 171 1.712 1.202 -3.183 1.00 0.00 H new ATOM 0 HB2 LYS A 171 2.224 3.055 -4.744 1.00 0.00 H new ATOM 0 HB3 LYS A 171 2.240 1.548 -5.639 1.00 0.00 H new ATOM 0 HG2 LYS A 171 -0.309 2.064 -6.116 1.00 0.00 H new ATOM 0 HG3 LYS A 171 0.082 3.698 -5.618 1.00 0.00 H new ATOM 0 HD2 LYS A 171 0.495 3.780 -7.949 1.00 0.00 H new ATOM 0 HD3 LYS A 171 2.100 3.501 -7.303 1.00 0.00 H new ATOM 0 HE2 LYS A 171 2.027 1.145 -7.829 1.00 0.00 H new ATOM 0 HE3 LYS A 171 0.290 1.166 -8.064 1.00 0.00 H new ATOM 0 HZ1 LYS A 171 1.461 1.166 -10.184 1.00 0.00 H new ATOM 0 HZ2 LYS A 171 0.596 2.616 -9.997 1.00 0.00 H new ATOM 0 HZ3 LYS A 171 2.279 2.596 -9.770 1.00 0.00 H new ATOM 595 N PHE A 172 0.263 2.789 -1.897 1.00 0.00 N ATOM 596 CA PHE A 172 -0.674 3.724 -1.195 1.00 0.00 C ATOM 597 C PHE A 172 -0.144 4.209 0.176 1.00 0.00 C ATOM 598 O PHE A 172 0.790 3.668 0.727 1.00 0.00 O ATOM 599 CB PHE A 172 -2.037 3.031 -1.057 1.00 0.00 C ATOM 600 CG PHE A 172 -1.959 1.728 -0.290 1.00 0.00 C ATOM 601 CD1 PHE A 172 -1.488 1.676 1.035 1.00 0.00 C ATOM 602 CD2 PHE A 172 -2.418 0.562 -0.903 1.00 0.00 C ATOM 603 CE1 PHE A 172 -1.478 0.466 1.726 1.00 0.00 C ATOM 604 CE2 PHE A 172 -2.402 -0.649 -0.211 1.00 0.00 C ATOM 605 CZ PHE A 172 -1.935 -0.699 1.106 1.00 0.00 C ATOM 0 H PHE A 172 1.058 2.458 -1.350 1.00 0.00 H new ATOM 0 HA PHE A 172 -0.769 4.628 -1.797 1.00 0.00 H new ATOM 0 HB2 PHE A 172 -2.731 3.703 -0.553 1.00 0.00 H new ATOM 0 HB3 PHE A 172 -2.444 2.839 -2.050 1.00 0.00 H new ATOM 0 HD1 PHE A 172 -1.134 2.575 1.517 1.00 0.00 H new ATOM 0 HD2 PHE A 172 -2.787 0.597 -1.917 1.00 0.00 H new ATOM 0 HE1 PHE A 172 -1.116 0.429 2.743 1.00 0.00 H new ATOM 0 HE2 PHE A 172 -2.751 -1.550 -0.693 1.00 0.00 H new ATOM 0 HZ PHE A 172 -1.928 -1.636 1.643 1.00 0.00 H new ATOM 615 N HIS A 173 -0.751 5.259 0.708 1.00 0.00 N ATOM 616 CA HIS A 173 -0.328 5.859 2.036 1.00 0.00 C ATOM 617 C HIS A 173 -1.017 5.147 3.245 1.00 0.00 C ATOM 618 O HIS A 173 -1.330 3.978 3.189 1.00 0.00 O ATOM 619 CB HIS A 173 -0.697 7.359 2.100 1.00 0.00 C ATOM 620 CG HIS A 173 -0.883 7.971 0.774 1.00 0.00 C ATOM 621 ND1 HIS A 173 -2.096 7.917 0.084 1.00 0.00 N ATOM 622 CD2 HIS A 173 -0.048 8.737 0.050 1.00 0.00 C ATOM 623 CE1 HIS A 173 -1.920 8.676 -1.009 1.00 0.00 C ATOM 624 NE2 HIS A 173 -0.687 9.188 -1.067 1.00 0.00 N ATOM 0 H HIS A 173 -1.539 5.736 0.269 1.00 0.00 H new ATOM 0 HA HIS A 173 0.752 5.725 2.104 1.00 0.00 H new ATOM 0 HB2 HIS A 173 -1.614 7.476 2.678 1.00 0.00 H new ATOM 0 HB3 HIS A 173 0.087 7.896 2.634 1.00 0.00 H new ATOM 0 HD2 HIS A 173 0.975 8.961 0.314 1.00 0.00 H new ATOM 0 HE1 HIS A 173 -2.683 8.852 -1.752 1.00 0.00 H new ATOM 0 HE2 HIS A 173 -0.304 9.791 -1.795 1.00 0.00 H new ATOM 632 N GLU A 174 -1.246 5.863 4.352 1.00 0.00 N ATOM 633 CA GLU A 174 -1.893 5.253 5.562 1.00 0.00 C ATOM 634 C GLU A 174 -3.434 5.328 5.482 1.00 0.00 C ATOM 635 O GLU A 174 -4.123 4.669 6.239 1.00 0.00 O ATOM 636 CB GLU A 174 -1.421 6.003 6.809 1.00 0.00 C ATOM 637 CG GLU A 174 0.046 5.661 7.083 1.00 0.00 C ATOM 638 CD GLU A 174 0.139 4.261 7.694 1.00 0.00 C ATOM 639 OE1 GLU A 174 -0.410 4.066 8.765 1.00 0.00 O ATOM 640 OE2 GLU A 174 0.763 3.410 7.081 1.00 0.00 O ATOM 0 H GLU A 174 -1.005 6.849 4.454 1.00 0.00 H new ATOM 0 HA GLU A 174 -1.606 4.202 5.609 1.00 0.00 H new ATOM 0 HB2 GLU A 174 -1.535 7.078 6.665 1.00 0.00 H new ATOM 0 HB3 GLU A 174 -2.036 5.729 7.666 1.00 0.00 H new ATOM 0 HG2 GLU A 174 0.619 5.704 6.157 1.00 0.00 H new ATOM 0 HG3 GLU A 174 0.481 6.395 7.761 1.00 0.00 H new ATOM 647 N HIS A 175 -3.989 6.084 4.556 1.00 0.00 N ATOM 648 CA HIS A 175 -5.492 6.153 4.407 1.00 0.00 C ATOM 649 C HIS A 175 -5.940 5.021 3.490 1.00 0.00 C ATOM 650 O HIS A 175 -6.880 5.165 2.721 1.00 0.00 O ATOM 651 CB HIS A 175 -5.857 7.438 3.673 1.00 0.00 C ATOM 652 CG HIS A 175 -5.602 8.634 4.548 1.00 0.00 C ATOM 653 ND1 HIS A 175 -4.566 9.543 4.284 1.00 0.00 N ATOM 654 CD2 HIS A 175 -6.230 9.095 5.678 1.00 0.00 C ATOM 655 CE1 HIS A 175 -4.621 10.481 5.245 1.00 0.00 C ATOM 656 NE2 HIS A 175 -5.616 10.244 6.109 1.00 0.00 N ATOM 0 H HIS A 175 -3.467 6.659 3.894 1.00 0.00 H new ATOM 0 HA HIS A 175 -5.953 6.098 5.393 1.00 0.00 H new ATOM 0 HB2 HIS A 175 -5.272 7.519 2.757 1.00 0.00 H new ATOM 0 HB3 HIS A 175 -6.907 7.411 3.380 1.00 0.00 H new ATOM 0 HD2 HIS A 175 -7.078 8.625 6.155 1.00 0.00 H new ATOM 0 HE1 HIS A 175 -3.946 11.322 5.312 1.00 0.00 H new ATOM 0 HE2 HIS A 175 -5.867 10.805 6.923 1.00 0.00 H new ATOM 664 N CYS A 176 -5.196 3.958 3.455 1.00 0.00 N ATOM 665 CA CYS A 176 -5.471 2.913 2.482 1.00 0.00 C ATOM 666 C CYS A 176 -5.322 1.542 3.128 1.00 0.00 C ATOM 667 O CYS A 176 -4.308 0.884 3.030 1.00 0.00 O ATOM 668 CB CYS A 176 -4.489 3.142 1.305 1.00 0.00 C ATOM 669 SG CYS A 176 -3.598 4.762 1.464 1.00 0.00 S ATOM 0 H CYS A 176 -4.404 3.780 4.072 1.00 0.00 H new ATOM 0 HA CYS A 176 -6.495 2.951 2.111 1.00 0.00 H new ATOM 0 HB2 CYS A 176 -3.764 2.329 1.272 1.00 0.00 H new ATOM 0 HB3 CYS A 176 -5.037 3.119 0.363 1.00 0.00 H new ATOM 0 HG CYS A 176 -3.468 5.303 0.289 1.00 0.00 H new ATOM 674 N SER A 177 -6.370 1.122 3.791 1.00 0.00 N ATOM 675 CA SER A 177 -6.383 -0.203 4.466 1.00 0.00 C ATOM 676 C SER A 177 -7.828 -0.741 4.499 1.00 0.00 C ATOM 677 O SER A 177 -8.152 -1.611 5.284 1.00 0.00 O ATOM 678 CB SER A 177 -5.862 -0.050 5.895 1.00 0.00 C ATOM 679 OG SER A 177 -4.442 -0.127 5.886 1.00 0.00 O ATOM 0 H SER A 177 -7.233 1.656 3.892 1.00 0.00 H new ATOM 0 HA SER A 177 -5.746 -0.900 3.921 1.00 0.00 H new ATOM 0 HB2 SER A 177 -6.184 0.904 6.312 1.00 0.00 H new ATOM 0 HB3 SER A 177 -6.276 -0.832 6.532 1.00 0.00 H new ATOM 0 HG SER A 177 -4.108 0.086 4.990 1.00 0.00 H new ATOM 685 N THR A 178 -8.692 -0.235 3.642 1.00 0.00 N ATOM 686 CA THR A 178 -10.105 -0.719 3.611 1.00 0.00 C ATOM 687 C THR A 178 -10.281 -1.578 2.364 1.00 0.00 C ATOM 688 O THR A 178 -10.758 -2.694 2.425 1.00 0.00 O ATOM 689 CB THR A 178 -11.057 0.478 3.554 1.00 0.00 C ATOM 690 OG1 THR A 178 -10.418 1.557 2.885 1.00 0.00 O ATOM 691 CG2 THR A 178 -11.429 0.901 4.975 1.00 0.00 C ATOM 0 H THR A 178 -8.473 0.494 2.963 1.00 0.00 H new ATOM 0 HA THR A 178 -10.328 -1.301 4.505 1.00 0.00 H new ATOM 0 HB THR A 178 -11.961 0.201 3.012 1.00 0.00 H new ATOM 0 HG1 THR A 178 -11.027 2.324 2.846 1.00 0.00 H new ATOM 0 HG21 THR A 178 -12.107 1.754 4.935 1.00 0.00 H new ATOM 0 HG22 THR A 178 -11.919 0.071 5.485 1.00 0.00 H new ATOM 0 HG23 THR A 178 -10.527 1.180 5.519 1.00 0.00 H new ATOM 699 N LYS A 179 -9.857 -1.069 1.237 1.00 0.00 N ATOM 700 CA LYS A 179 -9.938 -1.853 -0.030 1.00 0.00 C ATOM 701 C LYS A 179 -8.615 -2.624 -0.228 1.00 0.00 C ATOM 702 O LYS A 179 -8.411 -3.279 -1.232 1.00 0.00 O ATOM 703 CB LYS A 179 -10.145 -0.890 -1.205 1.00 0.00 C ATOM 704 CG LYS A 179 -11.631 -0.836 -1.573 1.00 0.00 C ATOM 705 CD LYS A 179 -11.800 -0.170 -2.945 1.00 0.00 C ATOM 706 CE LYS A 179 -12.001 -1.244 -4.017 1.00 0.00 C ATOM 707 NZ LYS A 179 -13.389 -1.782 -3.927 1.00 0.00 N ATOM 0 H LYS A 179 -9.455 -0.137 1.140 1.00 0.00 H new ATOM 0 HA LYS A 179 -10.771 -2.555 0.019 1.00 0.00 H new ATOM 0 HB2 LYS A 179 -9.790 0.106 -0.939 1.00 0.00 H new ATOM 0 HB3 LYS A 179 -9.559 -1.218 -2.064 1.00 0.00 H new ATOM 0 HG2 LYS A 179 -12.047 -1.843 -1.593 1.00 0.00 H new ATOM 0 HG3 LYS A 179 -12.183 -0.278 -0.817 1.00 0.00 H new ATOM 0 HD2 LYS A 179 -12.655 0.506 -2.929 1.00 0.00 H new ATOM 0 HD3 LYS A 179 -10.922 0.432 -3.179 1.00 0.00 H new ATOM 0 HE2 LYS A 179 -11.826 -0.822 -5.007 1.00 0.00 H new ATOM 0 HE3 LYS A 179 -11.278 -2.048 -3.881 1.00 0.00 H new ATOM 0 HZ1 LYS A 179 -13.630 -2.270 -4.813 1.00 0.00 H new ATOM 0 HZ2 LYS A 179 -13.451 -2.452 -3.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 179 -14.055 -0.999 -3.771 1.00 0.00 H new ATOM 721 N VAL A 180 -7.713 -2.535 0.727 1.00 0.00 N ATOM 722 CA VAL A 180 -6.398 -3.229 0.624 1.00 0.00 C ATOM 723 C VAL A 180 -6.471 -4.757 0.912 1.00 0.00 C ATOM 724 O VAL A 180 -5.685 -5.488 0.339 1.00 0.00 O ATOM 725 CB VAL A 180 -5.430 -2.575 1.613 1.00 0.00 C ATOM 726 CG1 VAL A 180 -4.029 -3.173 1.445 1.00 0.00 C ATOM 727 CG2 VAL A 180 -5.377 -1.068 1.340 1.00 0.00 C ATOM 0 H VAL A 180 -7.842 -2.000 1.586 1.00 0.00 H new ATOM 0 HA VAL A 180 -6.058 -3.127 -0.407 1.00 0.00 H new ATOM 0 HB VAL A 180 -5.775 -2.756 2.631 1.00 0.00 H new ATOM 0 HG11 VAL A 180 -3.346 -2.703 2.152 1.00 0.00 H new ATOM 0 HG12 VAL A 180 -4.066 -4.246 1.635 1.00 0.00 H new ATOM 0 HG13 VAL A 180 -3.678 -2.996 0.428 1.00 0.00 H new ATOM 0 HG21 VAL A 180 -4.689 -0.595 2.041 1.00 0.00 H new ATOM 0 HG22 VAL A 180 -5.032 -0.895 0.321 1.00 0.00 H new ATOM 0 HG23 VAL A 180 -6.372 -0.641 1.464 1.00 0.00 H new