USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 243 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 NoAdj-H: A 122 HIS HE2 : A 122 HIS NE2 : A 1 ZNZN :(H bumps) USER MOD NoAdj-H: A 126 HIS HE2 : A 126 HIS NE2 : A 1 ZNZN :(H bumps) USER MOD Single : A 103 SER OG : rot 46:sc= 0.0076 USER MOD Single : A 110 THR OG1 : rot 12:sc= -0.726! USER MOD Single : A 116 GLN : amide:sc= -3.76! C(o=-3.8!,f=-5.8!) USER MOD Single : A 118 HIS : no HD1:sc= -0.076 X(o=-0.076,f=0) USER MOD Single : A 120 LYS NZ :NH3+ -165:sc= 0 (180deg=-0.146) USER MOD Single : A 123 TYR OH : rot 166:sc= 0.668 USER MOD Single : A 125 SER OG : rot -86:sc= 0.967 USER MOD Single : A 127 THR OG1 : rot 180:sc= 0.107 USER MOD Single : A 128 ASN : amide:sc= 0.259 K(o=0.26,f=-0.88) USER MOD Single : A 130 LYS NZ :NH3+ -146:sc= -0.093 (180deg=-0.547) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 102 1.070 0.088 -1.331 1.00 0.00 N ATOM 2 CA ARG A 102 2.303 0.044 -0.565 1.00 0.00 C ATOM 3 C ARG A 102 3.054 -1.261 -0.842 1.00 0.00 C ATOM 4 O ARG A 102 3.916 -1.311 -1.717 1.00 0.00 O ATOM 5 CB ARG A 102 2.023 0.154 0.936 1.00 0.00 C ATOM 6 CG ARG A 102 3.279 -0.159 1.752 1.00 0.00 C ATOM 7 CD ARG A 102 3.586 0.970 2.738 1.00 0.00 C ATOM 8 NE ARG A 102 3.715 2.254 2.014 1.00 0.00 N ATOM 9 CZ ARG A 102 4.862 2.713 1.497 1.00 0.00 C ATOM 10 NH1 ARG A 102 5.918 2.926 2.293 1.00 0.00 N ATOM 11 NH2 ARG A 102 4.953 2.960 0.183 1.00 0.00 N ATOM 0 HA ARG A 102 2.915 0.892 -0.873 1.00 0.00 H new ATOM 0 HB2 ARG A 102 1.673 1.159 1.172 1.00 0.00 H new ATOM 0 HB3 ARG A 102 1.224 -0.535 1.212 1.00 0.00 H new ATOM 0 HG2 ARG A 102 3.141 -1.094 2.295 1.00 0.00 H new ATOM 0 HG3 ARG A 102 4.127 -0.302 1.082 1.00 0.00 H new ATOM 0 HD2 ARG A 102 2.792 1.041 3.481 1.00 0.00 H new ATOM 0 HD3 ARG A 102 4.508 0.753 3.277 1.00 0.00 H new ATOM 0 HE ARG A 102 2.878 2.825 1.902 1.00 0.00 H new ATOM 0 HH11 ARG A 102 5.849 2.739 3.293 1.00 0.00 H new ATOM 0 HH12 ARG A 102 6.791 3.276 1.899 1.00 0.00 H new ATOM 0 HH21 ARG A 102 4.149 2.798 -0.423 1.00 0.00 H new ATOM 0 HH22 ARG A 102 5.827 3.310 -0.211 1.00 0.00 H new ATOM 25 N SER A 103 2.699 -2.284 -0.079 1.00 0.00 N ATOM 26 CA SER A 103 3.328 -3.585 -0.231 1.00 0.00 C ATOM 27 C SER A 103 2.464 -4.664 0.424 1.00 0.00 C ATOM 28 O SER A 103 2.020 -4.504 1.560 1.00 0.00 O ATOM 29 CB SER A 103 4.734 -3.591 0.372 1.00 0.00 C ATOM 30 OG SER A 103 5.745 -3.623 -0.631 1.00 0.00 O ATOM 0 H SER A 103 1.984 -2.238 0.647 1.00 0.00 H new ATOM 0 HA SER A 103 3.418 -3.799 -1.296 1.00 0.00 H new ATOM 0 HB2 SER A 103 4.866 -2.704 0.992 1.00 0.00 H new ATOM 0 HB3 SER A 103 4.844 -4.456 1.026 1.00 0.00 H new ATOM 0 HG SER A 103 5.536 -2.965 -1.327 1.00 0.00 H new ATOM 36 N PHE A 104 2.251 -5.740 -0.320 1.00 0.00 N ATOM 37 CA PHE A 104 1.448 -6.845 0.174 1.00 0.00 C ATOM 38 C PHE A 104 1.272 -6.759 1.692 1.00 0.00 C ATOM 39 O PHE A 104 2.234 -6.513 2.419 1.00 0.00 O ATOM 40 CB PHE A 104 2.201 -8.132 -0.167 1.00 0.00 C ATOM 41 CG PHE A 104 2.841 -8.128 -1.557 1.00 0.00 C ATOM 42 CD1 PHE A 104 2.119 -8.526 -2.639 1.00 0.00 C ATOM 43 CD2 PHE A 104 4.132 -7.730 -1.710 1.00 0.00 C ATOM 44 CE1 PHE A 104 2.713 -8.522 -3.928 1.00 0.00 C ATOM 45 CE2 PHE A 104 4.726 -7.727 -3.000 1.00 0.00 C ATOM 46 CZ PHE A 104 4.004 -8.123 -4.082 1.00 0.00 C ATOM 0 H PHE A 104 2.621 -5.870 -1.262 1.00 0.00 H new ATOM 0 HA PHE A 104 0.458 -6.819 -0.282 1.00 0.00 H new ATOM 0 HB2 PHE A 104 2.978 -8.295 0.579 1.00 0.00 H new ATOM 0 HB3 PHE A 104 1.512 -8.974 -0.098 1.00 0.00 H new ATOM 0 HD1 PHE A 104 1.094 -8.845 -2.517 1.00 0.00 H new ATOM 0 HD2 PHE A 104 4.706 -7.416 -0.851 1.00 0.00 H new ATOM 0 HE1 PHE A 104 2.139 -8.836 -4.787 1.00 0.00 H new ATOM 0 HE2 PHE A 104 5.751 -7.410 -3.122 1.00 0.00 H new ATOM 0 HZ PHE A 104 4.455 -8.121 -5.063 1.00 0.00 H new ATOM 56 N VAL A 105 0.037 -6.965 2.125 1.00 0.00 N ATOM 57 CA VAL A 105 -0.277 -6.914 3.542 1.00 0.00 C ATOM 58 C VAL A 105 -1.315 -7.990 3.870 1.00 0.00 C ATOM 59 O VAL A 105 -2.401 -8.005 3.291 1.00 0.00 O ATOM 60 CB VAL A 105 -0.734 -5.505 3.926 1.00 0.00 C ATOM 61 CG1 VAL A 105 -0.695 -5.310 5.444 1.00 0.00 C ATOM 62 CG2 VAL A 105 0.107 -4.443 3.215 1.00 0.00 C ATOM 0 H VAL A 105 -0.758 -7.168 1.519 1.00 0.00 H new ATOM 0 HA VAL A 105 0.611 -7.127 4.138 1.00 0.00 H new ATOM 0 HB VAL A 105 -1.767 -5.388 3.600 1.00 0.00 H new ATOM 0 HG11 VAL A 105 -1.024 -4.300 5.690 1.00 0.00 H new ATOM 0 HG12 VAL A 105 -1.356 -6.034 5.921 1.00 0.00 H new ATOM 0 HG13 VAL A 105 0.323 -5.457 5.804 1.00 0.00 H new ATOM 0 HG21 VAL A 105 -0.239 -3.451 3.505 1.00 0.00 H new ATOM 0 HG22 VAL A 105 1.154 -4.559 3.496 1.00 0.00 H new ATOM 0 HG23 VAL A 105 0.006 -4.561 2.136 1.00 0.00 H new ATOM 72 N CYS A 106 -0.945 -8.862 4.795 1.00 0.00 N ATOM 73 CA CYS A 106 -1.831 -9.938 5.206 1.00 0.00 C ATOM 74 C CYS A 106 -3.114 -9.319 5.762 1.00 0.00 C ATOM 75 O CYS A 106 -3.177 -8.963 6.938 1.00 0.00 O ATOM 76 CB CYS A 106 -1.160 -10.867 6.220 1.00 0.00 C ATOM 77 SG CYS A 106 -2.199 -12.349 6.495 1.00 0.00 S ATOM 0 H CYS A 106 -0.044 -8.846 5.272 1.00 0.00 H new ATOM 0 HA CYS A 106 -2.073 -10.561 4.345 1.00 0.00 H new ATOM 0 HB2 CYS A 106 -0.176 -11.165 5.857 1.00 0.00 H new ATOM 0 HB3 CYS A 106 -1.007 -10.340 7.162 1.00 0.00 H new ATOM 82 N GLU A 107 -4.106 -9.209 4.891 1.00 0.00 N ATOM 83 CA GLU A 107 -5.384 -8.637 5.280 1.00 0.00 C ATOM 84 C GLU A 107 -5.850 -9.236 6.609 1.00 0.00 C ATOM 85 O GLU A 107 -6.726 -8.681 7.271 1.00 0.00 O ATOM 86 CB GLU A 107 -6.434 -8.846 4.186 1.00 0.00 C ATOM 87 CG GLU A 107 -5.802 -8.755 2.796 1.00 0.00 C ATOM 88 CD GLU A 107 -5.436 -10.144 2.268 1.00 0.00 C ATOM 89 OE1 GLU A 107 -5.694 -11.119 3.007 1.00 0.00 O ATOM 90 OE2 GLU A 107 -4.906 -10.200 1.137 1.00 0.00 O ATOM 0 H GLU A 107 -4.051 -9.506 3.917 1.00 0.00 H new ATOM 0 HA GLU A 107 -5.255 -7.563 5.413 1.00 0.00 H new ATOM 0 HB2 GLU A 107 -6.906 -9.820 4.312 1.00 0.00 H new ATOM 0 HB3 GLU A 107 -7.219 -8.096 4.282 1.00 0.00 H new ATOM 0 HG2 GLU A 107 -6.496 -8.272 2.108 1.00 0.00 H new ATOM 0 HG3 GLU A 107 -4.909 -8.131 2.839 1.00 0.00 H new ATOM 97 N VAL A 108 -5.245 -10.361 6.958 1.00 0.00 N ATOM 98 CA VAL A 108 -5.587 -11.042 8.196 1.00 0.00 C ATOM 99 C VAL A 108 -4.912 -10.327 9.370 1.00 0.00 C ATOM 100 O VAL A 108 -5.575 -9.643 10.148 1.00 0.00 O ATOM 101 CB VAL A 108 -5.211 -12.522 8.101 1.00 0.00 C ATOM 102 CG1 VAL A 108 -5.349 -13.211 9.460 1.00 0.00 C ATOM 103 CG2 VAL A 108 -6.049 -13.233 7.038 1.00 0.00 C ATOM 0 H VAL A 108 -4.520 -10.819 6.406 1.00 0.00 H new ATOM 0 HA VAL A 108 -6.663 -11.005 8.368 1.00 0.00 H new ATOM 0 HB VAL A 108 -4.165 -12.583 7.799 1.00 0.00 H new ATOM 0 HG11 VAL A 108 -5.076 -14.262 9.365 1.00 0.00 H new ATOM 0 HG12 VAL A 108 -4.689 -12.729 10.181 1.00 0.00 H new ATOM 0 HG13 VAL A 108 -6.380 -13.134 9.804 1.00 0.00 H new ATOM 0 HG21 VAL A 108 -5.762 -14.283 6.991 1.00 0.00 H new ATOM 0 HG22 VAL A 108 -7.105 -13.157 7.296 1.00 0.00 H new ATOM 0 HG23 VAL A 108 -5.878 -12.766 6.068 1.00 0.00 H new ATOM 113 N CYS A 109 -3.604 -10.511 9.458 1.00 0.00 N ATOM 114 CA CYS A 109 -2.832 -9.893 10.523 1.00 0.00 C ATOM 115 C CYS A 109 -2.305 -8.548 10.016 1.00 0.00 C ATOM 116 O CYS A 109 -1.498 -7.902 10.683 1.00 0.00 O ATOM 117 CB CYS A 109 -1.701 -10.804 11.004 1.00 0.00 C ATOM 118 SG CYS A 109 -0.441 -10.986 9.690 1.00 0.00 S ATOM 0 H CYS A 109 -3.059 -11.079 8.810 1.00 0.00 H new ATOM 0 HA CYS A 109 -3.471 -9.728 11.390 1.00 0.00 H new ATOM 0 HB2 CYS A 109 -1.244 -10.387 11.902 1.00 0.00 H new ATOM 0 HB3 CYS A 109 -2.100 -11.782 11.274 1.00 0.00 H new ATOM 123 N THR A 110 -2.783 -8.167 8.841 1.00 0.00 N ATOM 124 CA THR A 110 -2.370 -6.911 8.237 1.00 0.00 C ATOM 125 C THR A 110 -0.845 -6.795 8.239 1.00 0.00 C ATOM 126 O THR A 110 -0.301 -5.716 8.471 1.00 0.00 O ATOM 127 CB THR A 110 -3.067 -5.775 8.987 1.00 0.00 C ATOM 128 OG1 THR A 110 -2.445 -5.770 10.268 1.00 0.00 O ATOM 129 CG2 THR A 110 -4.535 -6.085 9.286 1.00 0.00 C ATOM 0 H THR A 110 -3.452 -8.705 8.291 1.00 0.00 H new ATOM 0 HA THR A 110 -2.667 -6.859 7.190 1.00 0.00 H new ATOM 0 HB THR A 110 -3.002 -4.859 8.399 1.00 0.00 H new ATOM 0 HG1 THR A 110 -1.643 -6.333 10.244 1.00 0.00 H new ATOM 0 HG21 THR A 110 -4.983 -5.246 9.819 1.00 0.00 H new ATOM 0 HG22 THR A 110 -5.070 -6.247 8.351 1.00 0.00 H new ATOM 0 HG23 THR A 110 -4.599 -6.982 9.901 1.00 0.00 H new ATOM 137 N ARG A 111 -0.197 -7.921 7.977 1.00 0.00 N ATOM 138 CA ARG A 111 1.255 -7.958 7.947 1.00 0.00 C ATOM 139 C ARG A 111 1.764 -7.660 6.535 1.00 0.00 C ATOM 140 O ARG A 111 1.283 -8.238 5.562 1.00 0.00 O ATOM 141 CB ARG A 111 1.782 -9.325 8.392 1.00 0.00 C ATOM 142 CG ARG A 111 1.967 -9.372 9.910 1.00 0.00 C ATOM 143 CD ARG A 111 2.358 -10.777 10.371 1.00 0.00 C ATOM 144 NE ARG A 111 1.680 -11.099 11.646 1.00 0.00 N ATOM 145 CZ ARG A 111 1.479 -10.216 12.634 1.00 0.00 C ATOM 146 NH1 ARG A 111 2.209 -9.094 12.687 1.00 0.00 N ATOM 147 NH2 ARG A 111 0.548 -10.456 13.567 1.00 0.00 N ATOM 0 H ARG A 111 -0.651 -8.814 7.784 1.00 0.00 H new ATOM 0 HA ARG A 111 1.620 -7.198 8.638 1.00 0.00 H new ATOM 0 HB2 ARG A 111 1.087 -10.105 8.082 1.00 0.00 H new ATOM 0 HB3 ARG A 111 2.732 -9.531 7.899 1.00 0.00 H new ATOM 0 HG2 ARG A 111 2.737 -8.660 10.208 1.00 0.00 H new ATOM 0 HG3 ARG A 111 1.043 -9.068 10.402 1.00 0.00 H new ATOM 0 HD2 ARG A 111 2.084 -11.508 9.610 1.00 0.00 H new ATOM 0 HD3 ARG A 111 3.439 -10.839 10.499 1.00 0.00 H new ATOM 0 HE ARG A 111 1.345 -12.053 11.782 1.00 0.00 H new ATOM 0 HH11 ARG A 111 2.917 -8.912 11.976 1.00 0.00 H new ATOM 0 HH12 ARG A 111 2.057 -8.421 13.439 1.00 0.00 H new ATOM 0 HH21 ARG A 111 -0.007 -11.310 13.525 1.00 0.00 H new ATOM 0 HH22 ARG A 111 0.395 -9.784 14.319 1.00 0.00 H new ATOM 161 N ALA A 112 2.731 -6.756 6.468 1.00 0.00 N ATOM 162 CA ALA A 112 3.311 -6.375 5.191 1.00 0.00 C ATOM 163 C ALA A 112 4.658 -7.078 5.016 1.00 0.00 C ATOM 164 O ALA A 112 5.426 -7.202 5.969 1.00 0.00 O ATOM 165 CB ALA A 112 3.436 -4.851 5.123 1.00 0.00 C ATOM 0 H ALA A 112 3.127 -6.277 7.277 1.00 0.00 H new ATOM 0 HA ALA A 112 2.668 -6.688 4.369 1.00 0.00 H new ATOM 0 HB1 ALA A 112 3.871 -4.564 4.166 1.00 0.00 H new ATOM 0 HB2 ALA A 112 2.449 -4.400 5.223 1.00 0.00 H new ATOM 0 HB3 ALA A 112 4.078 -4.502 5.932 1.00 0.00 H new ATOM 171 N PHE A 113 4.904 -7.520 3.791 1.00 0.00 N ATOM 172 CA PHE A 113 6.144 -8.208 3.479 1.00 0.00 C ATOM 173 C PHE A 113 6.802 -7.613 2.233 1.00 0.00 C ATOM 174 O PHE A 113 6.173 -6.859 1.493 1.00 0.00 O ATOM 175 CB PHE A 113 5.788 -9.670 3.203 1.00 0.00 C ATOM 176 CG PHE A 113 5.235 -10.416 4.419 1.00 0.00 C ATOM 177 CD1 PHE A 113 6.086 -10.918 5.354 1.00 0.00 C ATOM 178 CD2 PHE A 113 3.893 -10.577 4.566 1.00 0.00 C ATOM 179 CE1 PHE A 113 5.573 -11.609 6.484 1.00 0.00 C ATOM 180 CE2 PHE A 113 3.379 -11.268 5.696 1.00 0.00 C ATOM 181 CZ PHE A 113 4.231 -11.770 6.630 1.00 0.00 C ATOM 0 H PHE A 113 4.265 -7.415 3.003 1.00 0.00 H new ATOM 0 HA PHE A 113 6.843 -8.109 4.310 1.00 0.00 H new ATOM 0 HB2 PHE A 113 5.052 -9.709 2.400 1.00 0.00 H new ATOM 0 HB3 PHE A 113 6.677 -10.189 2.845 1.00 0.00 H new ATOM 0 HD1 PHE A 113 7.152 -10.791 5.237 1.00 0.00 H new ATOM 0 HD2 PHE A 113 3.217 -10.179 3.823 1.00 0.00 H new ATOM 0 HE1 PHE A 113 6.249 -12.006 7.227 1.00 0.00 H new ATOM 0 HE2 PHE A 113 2.313 -11.395 5.813 1.00 0.00 H new ATOM 0 HZ PHE A 113 3.841 -12.297 7.488 1.00 0.00 H new ATOM 191 N ALA A 114 8.063 -7.976 2.038 1.00 0.00 N ATOM 192 CA ALA A 114 8.813 -7.486 0.894 1.00 0.00 C ATOM 193 C ALA A 114 8.529 -8.377 -0.316 1.00 0.00 C ATOM 194 O ALA A 114 8.805 -7.995 -1.453 1.00 0.00 O ATOM 195 CB ALA A 114 10.302 -7.436 1.244 1.00 0.00 C ATOM 0 H ALA A 114 8.583 -8.603 2.653 1.00 0.00 H new ATOM 0 HA ALA A 114 8.503 -6.473 0.637 1.00 0.00 H new ATOM 0 HB1 ALA A 114 10.865 -7.069 0.386 1.00 0.00 H new ATOM 0 HB2 ALA A 114 10.454 -6.768 2.091 1.00 0.00 H new ATOM 0 HB3 ALA A 114 10.648 -8.436 1.504 1.00 0.00 H new ATOM 201 N ARG A 115 7.979 -9.549 -0.032 1.00 0.00 N ATOM 202 CA ARG A 115 7.654 -10.498 -1.083 1.00 0.00 C ATOM 203 C ARG A 115 6.231 -11.030 -0.897 1.00 0.00 C ATOM 204 O ARG A 115 5.724 -11.077 0.223 1.00 0.00 O ATOM 205 CB ARG A 115 8.634 -11.673 -1.087 1.00 0.00 C ATOM 206 CG ARG A 115 10.063 -11.196 -0.823 1.00 0.00 C ATOM 207 CD ARG A 115 10.620 -10.439 -2.030 1.00 0.00 C ATOM 208 NE ARG A 115 11.413 -11.355 -2.881 1.00 0.00 N ATOM 209 CZ ARG A 115 11.202 -12.676 -2.963 1.00 0.00 C ATOM 210 NH1 ARG A 115 11.751 -13.499 -2.060 1.00 0.00 N ATOM 211 NH2 ARG A 115 10.441 -13.173 -3.947 1.00 0.00 N ATOM 0 H ARG A 115 7.750 -9.863 0.911 1.00 0.00 H new ATOM 0 HA ARG A 115 7.728 -9.975 -2.036 1.00 0.00 H new ATOM 0 HB2 ARG A 115 8.342 -12.397 -0.326 1.00 0.00 H new ATOM 0 HB3 ARG A 115 8.589 -12.185 -2.048 1.00 0.00 H new ATOM 0 HG2 ARG A 115 10.078 -10.550 0.055 1.00 0.00 H new ATOM 0 HG3 ARG A 115 10.700 -12.052 -0.600 1.00 0.00 H new ATOM 0 HD2 ARG A 115 9.803 -10.008 -2.608 1.00 0.00 H new ATOM 0 HD3 ARG A 115 11.244 -9.611 -1.694 1.00 0.00 H new ATOM 0 HE ARG A 115 12.167 -10.956 -3.440 1.00 0.00 H new ATOM 0 HH11 ARG A 115 12.330 -13.120 -1.310 1.00 0.00 H new ATOM 0 HH12 ARG A 115 11.591 -14.504 -2.122 1.00 0.00 H new ATOM 0 HH21 ARG A 115 10.022 -12.546 -4.634 1.00 0.00 H new ATOM 0 HH22 ARG A 115 10.280 -14.178 -4.009 1.00 0.00 H new ATOM 225 N GLN A 116 5.627 -11.416 -2.011 1.00 0.00 N ATOM 226 CA GLN A 116 4.273 -11.942 -1.985 1.00 0.00 C ATOM 227 C GLN A 116 4.266 -13.360 -1.410 1.00 0.00 C ATOM 228 O GLN A 116 3.439 -13.685 -0.559 1.00 0.00 O ATOM 229 CB GLN A 116 3.646 -11.912 -3.380 1.00 0.00 C ATOM 230 CG GLN A 116 2.151 -12.231 -3.316 1.00 0.00 C ATOM 231 CD GLN A 116 1.919 -13.722 -3.062 1.00 0.00 C ATOM 232 OE1 GLN A 116 2.737 -14.568 -3.384 1.00 0.00 O ATOM 233 NE2 GLN A 116 0.760 -13.995 -2.468 1.00 0.00 N ATOM 0 H GLN A 116 6.051 -11.375 -2.938 1.00 0.00 H new ATOM 0 HA GLN A 116 3.669 -11.306 -1.338 1.00 0.00 H new ATOM 0 HB2 GLN A 116 3.793 -10.929 -3.828 1.00 0.00 H new ATOM 0 HB3 GLN A 116 4.148 -12.634 -4.024 1.00 0.00 H new ATOM 0 HG2 GLN A 116 1.684 -11.646 -2.523 1.00 0.00 H new ATOM 0 HG3 GLN A 116 1.673 -11.939 -4.251 1.00 0.00 H new ATOM 0 HE21 GLN A 116 0.121 -13.238 -2.225 1.00 0.00 H new ATOM 0 HE22 GLN A 116 0.511 -14.961 -2.255 1.00 0.00 H new ATOM 242 N GLU A 117 5.197 -14.167 -1.898 1.00 0.00 N ATOM 243 CA GLU A 117 5.308 -15.543 -1.443 1.00 0.00 C ATOM 244 C GLU A 117 5.257 -15.602 0.085 1.00 0.00 C ATOM 245 O GLU A 117 4.568 -16.446 0.654 1.00 0.00 O ATOM 246 CB GLU A 117 6.585 -16.194 -1.975 1.00 0.00 C ATOM 247 CG GLU A 117 6.857 -15.768 -3.420 1.00 0.00 C ATOM 248 CD GLU A 117 5.549 -15.557 -4.184 1.00 0.00 C ATOM 249 OE1 GLU A 117 4.707 -16.480 -4.134 1.00 0.00 O ATOM 250 OE2 GLU A 117 5.421 -14.477 -4.802 1.00 0.00 O ATOM 0 H GLU A 117 5.881 -13.895 -2.604 1.00 0.00 H new ATOM 0 HA GLU A 117 4.462 -16.106 -1.837 1.00 0.00 H new ATOM 0 HB2 GLU A 117 7.429 -15.915 -1.345 1.00 0.00 H new ATOM 0 HB3 GLU A 117 6.493 -17.279 -1.923 1.00 0.00 H new ATOM 0 HG2 GLU A 117 7.440 -14.847 -3.428 1.00 0.00 H new ATOM 0 HG3 GLU A 117 7.456 -16.529 -3.921 1.00 0.00 H new ATOM 257 N HIS A 118 5.998 -14.696 0.706 1.00 0.00 N ATOM 258 CA HIS A 118 6.047 -14.635 2.157 1.00 0.00 C ATOM 259 C HIS A 118 4.624 -14.615 2.717 1.00 0.00 C ATOM 260 O HIS A 118 4.301 -15.372 3.632 1.00 0.00 O ATOM 261 CB HIS A 118 6.885 -13.443 2.622 1.00 0.00 C ATOM 262 CG HIS A 118 8.355 -13.560 2.297 1.00 0.00 C ATOM 263 ND1 HIS A 118 9.308 -12.700 2.812 1.00 0.00 N ATOM 264 CD2 HIS A 118 9.024 -14.446 1.505 1.00 0.00 C ATOM 265 CE1 HIS A 118 10.494 -13.060 2.343 1.00 0.00 C ATOM 266 NE2 HIS A 118 10.316 -14.143 1.533 1.00 0.00 N ATOM 0 H HIS A 118 6.570 -13.998 0.230 1.00 0.00 H new ATOM 0 HA HIS A 118 6.541 -15.525 2.547 1.00 0.00 H new ATOM 0 HB2 HIS A 118 6.493 -12.536 2.163 1.00 0.00 H new ATOM 0 HB3 HIS A 118 6.770 -13.330 3.700 1.00 0.00 H new ATOM 0 HD2 HIS A 118 8.578 -15.257 0.949 1.00 0.00 H new ATOM 0 HE1 HIS A 118 11.436 -12.580 2.563 1.00 0.00 H new ATOM 0 HE2 HIS A 118 11.054 -14.638 1.032 1.00 0.00 H new ATOM 275 N LEU A 119 3.809 -13.740 2.145 1.00 0.00 N ATOM 276 CA LEU A 119 2.428 -13.611 2.576 1.00 0.00 C ATOM 277 C LEU A 119 1.705 -14.942 2.363 1.00 0.00 C ATOM 278 O LEU A 119 1.242 -15.561 3.320 1.00 0.00 O ATOM 279 CB LEU A 119 1.756 -12.428 1.876 1.00 0.00 C ATOM 280 CG LEU A 119 0.243 -12.538 1.674 1.00 0.00 C ATOM 281 CD1 LEU A 119 -0.445 -13.031 2.949 1.00 0.00 C ATOM 282 CD2 LEU A 119 -0.342 -11.212 1.183 1.00 0.00 C ATOM 0 H LEU A 119 4.079 -13.114 1.387 1.00 0.00 H new ATOM 0 HA LEU A 119 2.382 -13.389 3.642 1.00 0.00 H new ATOM 0 HB2 LEU A 119 1.961 -11.526 2.453 1.00 0.00 H new ATOM 0 HB3 LEU A 119 2.224 -12.295 0.901 1.00 0.00 H new ATOM 0 HG LEU A 119 0.054 -13.280 0.898 1.00 0.00 H new ATOM 0 HD11 LEU A 119 -1.519 -13.101 2.779 1.00 0.00 H new ATOM 0 HD12 LEU A 119 -0.056 -14.013 3.216 1.00 0.00 H new ATOM 0 HD13 LEU A 119 -0.251 -12.331 3.761 1.00 0.00 H new ATOM 0 HD21 LEU A 119 -1.418 -11.317 1.047 1.00 0.00 H new ATOM 0 HD22 LEU A 119 -0.143 -10.432 1.918 1.00 0.00 H new ATOM 0 HD23 LEU A 119 0.119 -10.941 0.233 1.00 0.00 H new ATOM 294 N LYS A 120 1.630 -15.343 1.103 1.00 0.00 N ATOM 295 CA LYS A 120 0.972 -16.590 0.753 1.00 0.00 C ATOM 296 C LYS A 120 1.314 -17.654 1.797 1.00 0.00 C ATOM 297 O LYS A 120 0.443 -18.099 2.543 1.00 0.00 O ATOM 298 CB LYS A 120 1.325 -16.998 -0.679 1.00 0.00 C ATOM 299 CG LYS A 120 1.303 -18.520 -0.836 1.00 0.00 C ATOM 300 CD LYS A 120 1.419 -18.920 -2.309 1.00 0.00 C ATOM 301 CE LYS A 120 0.120 -18.628 -3.061 1.00 0.00 C ATOM 302 NZ LYS A 120 -0.930 -19.598 -2.677 1.00 0.00 N ATOM 0 H LYS A 120 2.014 -14.826 0.312 1.00 0.00 H new ATOM 0 HA LYS A 120 -0.111 -16.466 0.768 1.00 0.00 H new ATOM 0 HB2 LYS A 120 0.617 -16.547 -1.375 1.00 0.00 H new ATOM 0 HB3 LYS A 120 2.313 -16.616 -0.937 1.00 0.00 H new ATOM 0 HG2 LYS A 120 2.124 -18.960 -0.270 1.00 0.00 H new ATOM 0 HG3 LYS A 120 0.379 -18.919 -0.419 1.00 0.00 H new ATOM 0 HD2 LYS A 120 2.242 -18.377 -2.773 1.00 0.00 H new ATOM 0 HD3 LYS A 120 1.656 -19.981 -2.384 1.00 0.00 H new ATOM 0 HE2 LYS A 120 -0.215 -17.614 -2.841 1.00 0.00 H new ATOM 0 HE3 LYS A 120 0.295 -18.679 -4.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 120 -1.710 -19.555 -3.363 1.00 0.00 H new ATOM 0 HZ2 LYS A 120 -0.529 -20.558 -2.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 120 -1.289 -19.364 -1.730 1.00 0.00 H new ATOM 316 N ARG A 121 2.584 -18.031 1.817 1.00 0.00 N ATOM 317 CA ARG A 121 3.052 -19.034 2.758 1.00 0.00 C ATOM 318 C ARG A 121 2.555 -18.712 4.170 1.00 0.00 C ATOM 319 O ARG A 121 2.047 -19.587 4.868 1.00 0.00 O ATOM 320 CB ARG A 121 4.580 -19.109 2.769 1.00 0.00 C ATOM 321 CG ARG A 121 5.075 -20.064 3.858 1.00 0.00 C ATOM 322 CD ARG A 121 5.404 -19.303 5.144 1.00 0.00 C ATOM 323 NE ARG A 121 6.856 -19.380 5.420 1.00 0.00 N ATOM 324 CZ ARG A 121 7.565 -18.397 5.988 1.00 0.00 C ATOM 325 NH1 ARG A 121 7.048 -17.701 7.011 1.00 0.00 N ATOM 326 NH2 ARG A 121 8.793 -18.108 5.537 1.00 0.00 N ATOM 0 H ARG A 121 3.303 -17.660 1.196 1.00 0.00 H new ATOM 0 HA ARG A 121 2.654 -19.997 2.439 1.00 0.00 H new ATOM 0 HB2 ARG A 121 4.938 -19.445 1.796 1.00 0.00 H new ATOM 0 HB3 ARG A 121 4.995 -18.115 2.936 1.00 0.00 H new ATOM 0 HG2 ARG A 121 4.313 -20.817 4.061 1.00 0.00 H new ATOM 0 HG3 ARG A 121 5.961 -20.594 3.507 1.00 0.00 H new ATOM 0 HD2 ARG A 121 5.098 -18.261 5.048 1.00 0.00 H new ATOM 0 HD3 ARG A 121 4.844 -19.724 5.979 1.00 0.00 H new ATOM 0 HE ARG A 121 7.347 -20.236 5.161 1.00 0.00 H new ATOM 0 HH11 ARG A 121 6.114 -17.921 7.357 1.00 0.00 H new ATOM 0 HH12 ARG A 121 7.589 -16.952 7.443 1.00 0.00 H new ATOM 0 HH21 ARG A 121 9.189 -18.637 4.760 1.00 0.00 H new ATOM 0 HH22 ARG A 121 9.332 -17.359 5.971 1.00 0.00 H new ATOM 340 N HIS A 122 2.719 -17.452 4.546 1.00 0.00 N ATOM 341 CA HIS A 122 2.293 -17.003 5.861 1.00 0.00 C ATOM 342 C HIS A 122 0.825 -17.375 6.080 1.00 0.00 C ATOM 343 O HIS A 122 0.470 -17.936 7.114 1.00 0.00 O ATOM 344 CB HIS A 122 2.559 -15.506 6.037 1.00 0.00 C ATOM 345 CG HIS A 122 1.704 -14.851 7.095 1.00 0.00 C ATOM 346 ND1 HIS A 122 2.019 -14.887 8.442 1.00 0.00 N ATOM 347 CD2 HIS A 122 0.544 -14.142 6.989 1.00 0.00 C ATOM 348 CE1 HIS A 122 1.083 -14.227 9.108 1.00 0.00 C ATOM 349 NE2 HIS A 122 0.169 -13.767 8.207 1.00 0.00 N ATOM 0 H HIS A 122 3.141 -16.728 3.964 1.00 0.00 H new ATOM 0 HA HIS A 122 2.878 -17.509 6.629 1.00 0.00 H new ATOM 0 HB2 HIS A 122 3.609 -15.361 6.292 1.00 0.00 H new ATOM 0 HB3 HIS A 122 2.390 -15.003 5.085 1.00 0.00 H new ATOM 0 HD1 HIS A 122 2.833 -15.344 8.852 1.00 0.00 H new ATOM 0 HD2 HIS A 122 0.019 -13.923 6.071 1.00 0.00 H new ATOM 0 HE1 HIS A 122 1.050 -14.079 10.177 1.00 0.00 H new ATOM 357 N TYR A 123 0.011 -17.044 5.088 1.00 0.00 N ATOM 358 CA TYR A 123 -1.411 -17.336 5.158 1.00 0.00 C ATOM 359 C TYR A 123 -1.654 -18.775 5.617 1.00 0.00 C ATOM 360 O TYR A 123 -2.546 -19.032 6.423 1.00 0.00 O ATOM 361 CB TYR A 123 -1.947 -17.169 3.735 1.00 0.00 C ATOM 362 CG TYR A 123 -3.080 -16.148 3.612 1.00 0.00 C ATOM 363 CD1 TYR A 123 -4.301 -16.399 4.204 1.00 0.00 C ATOM 364 CD2 TYR A 123 -2.881 -14.977 2.909 1.00 0.00 C ATOM 365 CE1 TYR A 123 -5.368 -15.438 4.089 1.00 0.00 C ATOM 366 CE2 TYR A 123 -3.947 -14.017 2.794 1.00 0.00 C ATOM 367 CZ TYR A 123 -5.139 -14.294 3.389 1.00 0.00 C ATOM 368 OH TYR A 123 -6.145 -13.387 3.279 1.00 0.00 O ATOM 0 H TYR A 123 0.309 -16.577 4.232 1.00 0.00 H new ATOM 0 HA TYR A 123 -1.904 -16.674 5.870 1.00 0.00 H new ATOM 0 HB2 TYR A 123 -1.128 -16.867 3.082 1.00 0.00 H new ATOM 0 HB3 TYR A 123 -2.302 -18.135 3.376 1.00 0.00 H new ATOM 0 HD1 TYR A 123 -4.457 -17.316 4.753 1.00 0.00 H new ATOM 0 HD2 TYR A 123 -1.925 -14.781 2.445 1.00 0.00 H new ATOM 0 HE1 TYR A 123 -6.328 -15.622 4.548 1.00 0.00 H new ATOM 0 HE2 TYR A 123 -3.804 -13.097 2.247 1.00 0.00 H new ATOM 0 HH TYR A 123 -5.784 -12.536 2.953 1.00 0.00 H new ATOM 378 N ARG A 124 -0.842 -19.676 5.083 1.00 0.00 N ATOM 379 CA ARG A 124 -0.958 -21.083 5.428 1.00 0.00 C ATOM 380 C ARG A 124 -0.972 -21.258 6.947 1.00 0.00 C ATOM 381 O ARG A 124 -1.191 -22.361 7.447 1.00 0.00 O ATOM 382 CB ARG A 124 0.201 -21.891 4.839 1.00 0.00 C ATOM 383 CG ARG A 124 1.025 -22.555 5.945 1.00 0.00 C ATOM 384 CD ARG A 124 0.442 -23.918 6.320 1.00 0.00 C ATOM 385 NE ARG A 124 0.660 -24.183 7.760 1.00 0.00 N ATOM 386 CZ ARG A 124 1.000 -25.378 8.261 1.00 0.00 C ATOM 387 NH1 ARG A 124 1.833 -26.178 7.580 1.00 0.00 N ATOM 388 NH2 ARG A 124 0.507 -25.775 9.443 1.00 0.00 N ATOM 0 H ARG A 124 -0.102 -19.459 4.415 1.00 0.00 H new ATOM 0 HA ARG A 124 -1.894 -21.451 5.008 1.00 0.00 H new ATOM 0 HB2 ARG A 124 -0.188 -22.653 4.164 1.00 0.00 H new ATOM 0 HB3 ARG A 124 0.841 -21.237 4.247 1.00 0.00 H new ATOM 0 HG2 ARG A 124 2.056 -22.676 5.613 1.00 0.00 H new ATOM 0 HG3 ARG A 124 1.047 -21.911 6.824 1.00 0.00 H new ATOM 0 HD2 ARG A 124 -0.624 -23.941 6.095 1.00 0.00 H new ATOM 0 HD3 ARG A 124 0.911 -24.700 5.723 1.00 0.00 H new ATOM 0 HE ARG A 124 0.544 -23.407 8.412 1.00 0.00 H new ATOM 0 HH11 ARG A 124 2.208 -25.877 6.680 1.00 0.00 H new ATOM 0 HH12 ARG A 124 2.092 -27.088 7.961 1.00 0.00 H new ATOM 0 HH21 ARG A 124 -0.127 -25.167 9.961 1.00 0.00 H new ATOM 0 HH22 ARG A 124 0.766 -26.685 9.824 1.00 0.00 H new ATOM 402 N SER A 125 -0.736 -20.155 7.641 1.00 0.00 N ATOM 403 CA SER A 125 -0.719 -20.172 9.094 1.00 0.00 C ATOM 404 C SER A 125 -1.957 -19.459 9.639 1.00 0.00 C ATOM 405 O SER A 125 -1.977 -19.041 10.797 1.00 0.00 O ATOM 406 CB SER A 125 0.553 -19.519 9.638 1.00 0.00 C ATOM 407 OG SER A 125 0.543 -18.105 9.465 1.00 0.00 O ATOM 0 H SER A 125 -0.555 -19.242 7.224 1.00 0.00 H new ATOM 0 HA SER A 125 -0.731 -21.211 9.424 1.00 0.00 H new ATOM 0 HB2 SER A 125 0.657 -19.754 10.697 1.00 0.00 H new ATOM 0 HB3 SER A 125 1.422 -19.940 9.132 1.00 0.00 H new ATOM 0 HG SER A 125 0.892 -17.882 8.577 1.00 0.00 H new ATOM 413 N HIS A 126 -2.959 -19.341 8.782 1.00 0.00 N ATOM 414 CA HIS A 126 -4.199 -18.685 9.164 1.00 0.00 C ATOM 415 C HIS A 126 -5.362 -19.672 9.039 1.00 0.00 C ATOM 416 O HIS A 126 -6.414 -19.478 9.645 1.00 0.00 O ATOM 417 CB HIS A 126 -4.413 -17.409 8.348 1.00 0.00 C ATOM 418 CG HIS A 126 -3.633 -16.220 8.852 1.00 0.00 C ATOM 419 ND1 HIS A 126 -3.406 -15.988 10.198 1.00 0.00 N ATOM 420 CD2 HIS A 126 -3.028 -15.199 8.178 1.00 0.00 C ATOM 421 CE1 HIS A 126 -2.698 -14.874 10.317 1.00 0.00 C ATOM 422 NE2 HIS A 126 -2.464 -14.387 9.065 1.00 0.00 N ATOM 0 H HIS A 126 -2.939 -19.689 7.823 1.00 0.00 H new ATOM 0 HA HIS A 126 -4.143 -18.374 10.207 1.00 0.00 H new ATOM 0 HB2 HIS A 126 -4.133 -17.601 7.312 1.00 0.00 H new ATOM 0 HB3 HIS A 126 -5.475 -17.162 8.351 1.00 0.00 H new ATOM 0 HD1 HIS A 126 -3.729 -16.575 10.967 1.00 0.00 H new ATOM 0 HD2 HIS A 126 -3.011 -15.073 7.106 1.00 0.00 H new ATOM 0 HE1 HIS A 126 -2.365 -14.430 11.243 1.00 0.00 H new ATOM 430 N THR A 127 -5.133 -20.709 8.246 1.00 0.00 N ATOM 431 CA THR A 127 -6.148 -21.726 8.032 1.00 0.00 C ATOM 432 C THR A 127 -5.498 -23.099 7.847 1.00 0.00 C ATOM 433 O THR A 127 -4.562 -23.448 8.566 1.00 0.00 O ATOM 434 CB THR A 127 -7.006 -21.295 6.841 1.00 0.00 C ATOM 435 OG1 THR A 127 -8.135 -22.162 6.895 1.00 0.00 O ATOM 436 CG2 THR A 127 -6.349 -21.621 5.498 1.00 0.00 C ATOM 0 H THR A 127 -4.259 -20.866 7.744 1.00 0.00 H new ATOM 0 HA THR A 127 -6.798 -21.824 8.901 1.00 0.00 H new ATOM 0 HB THR A 127 -7.198 -20.224 6.900 1.00 0.00 H new ATOM 0 HG1 THR A 127 -8.745 -21.950 6.158 1.00 0.00 H new ATOM 0 HG21 THR A 127 -6.999 -21.295 4.686 1.00 0.00 H new ATOM 0 HG22 THR A 127 -5.392 -21.105 5.426 1.00 0.00 H new ATOM 0 HG23 THR A 127 -6.188 -22.696 5.423 1.00 0.00 H new ATOM 444 N ASN A 128 -6.019 -23.840 6.882 1.00 0.00 N ATOM 445 CA ASN A 128 -5.500 -25.166 6.593 1.00 0.00 C ATOM 446 C ASN A 128 -6.334 -25.804 5.479 1.00 0.00 C ATOM 447 O ASN A 128 -7.170 -26.666 5.742 1.00 0.00 O ATOM 448 CB ASN A 128 -5.586 -26.071 7.824 1.00 0.00 C ATOM 449 CG ASN A 128 -4.885 -27.406 7.572 1.00 0.00 C ATOM 450 OD1 ASN A 128 -3.754 -27.630 7.972 1.00 0.00 O ATOM 451 ND2 ASN A 128 -5.617 -28.281 6.888 1.00 0.00 N ATOM 0 H ASN A 128 -6.796 -23.548 6.289 1.00 0.00 H new ATOM 0 HA ASN A 128 -4.457 -25.062 6.293 1.00 0.00 H new ATOM 0 HB2 ASN A 128 -5.130 -25.572 8.679 1.00 0.00 H new ATOM 0 HB3 ASN A 128 -6.631 -26.247 8.078 1.00 0.00 H new ATOM 0 HD21 ASN A 128 -5.238 -29.202 6.669 1.00 0.00 H new ATOM 0 HD22 ASN A 128 -6.557 -28.031 6.582 1.00 0.00 H new ATOM 458 N GLU A 129 -6.077 -25.354 4.260 1.00 0.00 N ATOM 459 CA GLU A 129 -6.793 -25.871 3.106 1.00 0.00 C ATOM 460 C GLU A 129 -5.834 -26.616 2.176 1.00 0.00 C ATOM 461 O GLU A 129 -4.786 -26.088 1.806 1.00 0.00 O ATOM 462 CB GLU A 129 -7.515 -24.746 2.361 1.00 0.00 C ATOM 463 CG GLU A 129 -8.711 -24.235 3.166 1.00 0.00 C ATOM 464 CD GLU A 129 -10.030 -24.599 2.482 1.00 0.00 C ATOM 465 OE1 GLU A 129 -10.286 -24.026 1.402 1.00 0.00 O ATOM 466 OE2 GLU A 129 -10.752 -25.444 3.055 1.00 0.00 O ATOM 0 H GLU A 129 -5.383 -24.637 4.046 1.00 0.00 H new ATOM 0 HA GLU A 129 -7.548 -26.575 3.456 1.00 0.00 H new ATOM 0 HB2 GLU A 129 -6.822 -23.926 2.173 1.00 0.00 H new ATOM 0 HB3 GLU A 129 -7.853 -25.107 1.390 1.00 0.00 H new ATOM 0 HG2 GLU A 129 -8.688 -24.662 4.169 1.00 0.00 H new ATOM 0 HG3 GLU A 129 -8.642 -23.153 3.278 1.00 0.00 H new ATOM 473 N LYS A 130 -6.226 -27.831 1.824 1.00 0.00 N ATOM 474 CA LYS A 130 -5.414 -28.655 0.944 1.00 0.00 C ATOM 475 C LYS A 130 -4.932 -27.810 -0.237 1.00 0.00 C ATOM 476 O LYS A 130 -4.156 -28.282 -1.066 1.00 0.00 O ATOM 477 CB LYS A 130 -6.181 -29.912 0.528 1.00 0.00 C ATOM 478 CG LYS A 130 -6.271 -30.907 1.687 1.00 0.00 C ATOM 479 CD LYS A 130 -7.578 -31.700 1.628 1.00 0.00 C ATOM 480 CE LYS A 130 -7.850 -32.204 0.208 1.00 0.00 C ATOM 481 NZ LYS A 130 -8.995 -31.478 -0.387 1.00 0.00 N ATOM 0 H LYS A 130 -7.096 -28.266 2.132 1.00 0.00 H new ATOM 0 HA LYS A 130 -4.526 -29.010 1.467 1.00 0.00 H new ATOM 0 HB2 LYS A 130 -7.184 -29.639 0.200 1.00 0.00 H new ATOM 0 HB3 LYS A 130 -5.684 -30.381 -0.321 1.00 0.00 H new ATOM 0 HG2 LYS A 130 -5.424 -31.592 1.650 1.00 0.00 H new ATOM 0 HG3 LYS A 130 -6.208 -30.373 2.635 1.00 0.00 H new ATOM 0 HD2 LYS A 130 -7.526 -32.545 2.314 1.00 0.00 H new ATOM 0 HD3 LYS A 130 -8.404 -31.071 1.959 1.00 0.00 H new ATOM 0 HE2 LYS A 130 -6.963 -32.066 -0.410 1.00 0.00 H new ATOM 0 HE3 LYS A 130 -8.060 -33.273 0.229 1.00 0.00 H new ATOM 0 HZ1 LYS A 130 -9.527 -32.119 -1.009 1.00 0.00 H new ATOM 0 HZ2 LYS A 130 -9.619 -31.134 0.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 130 -8.644 -30.670 -0.941 1.00 0.00 H new TER 495 LYS A 130 HETATM 496 ZN ZN A 1 -1.464 -12.730 8.634 1.00 0.00 ZN