USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 340 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 95 HIS HE2 : A 95 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 103 CYS SG : rot -65:sc= -0.891 USER MOD Set 1.2: A 125 MET CE :methyl -123:sc= -0.571 (180deg=-1.3) USER MOD Single : A 87 THR OG1 : rot 180:sc= 0 USER MOD Single : A 88 GLN : amide:sc= -0.0566 X(o=-0.057,f=-0.23) USER MOD Single : A 100 HIS : no HE2:sc= -0.759 K(o=-0.76,f=-3.9!) USER MOD Single : A 105 LYS NZ :NH3+ -121:sc= 0.83 (180deg=0.501) USER MOD Single : A 108 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 116 GLN : amide:sc= 0.119 K(o=0.12,f=-7.8!) USER MOD Single : A 117 SER OG : rot 180:sc= 0 USER MOD Single : A 119 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 120 HIS : no HD1:sc= -0.759 K(o=-0.76,f=-1.6!) USER MOD Single : A 123 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 86 4.134 -0.833 -8.035 1.00 0.00 N ATOM 2 CA GLY A 86 4.171 0.287 -7.095 1.00 0.00 C ATOM 3 C GLY A 86 5.481 0.345 -6.316 1.00 0.00 C ATOM 4 O GLY A 86 6.060 1.429 -6.146 1.00 0.00 O ATOM 0 HA2 GLY A 86 4.033 1.221 -7.640 1.00 0.00 H new ATOM 0 HA3 GLY A 86 3.339 0.200 -6.396 1.00 0.00 H new ATOM 8 N THR A 87 5.937 -0.830 -5.835 1.00 0.00 N ATOM 9 CA THR A 87 7.198 -0.965 -5.096 1.00 0.00 C ATOM 10 C THR A 87 8.402 -0.690 -6.021 1.00 0.00 C ATOM 11 O THR A 87 9.301 0.085 -5.668 1.00 0.00 O ATOM 12 CB THR A 87 7.312 -2.381 -4.439 1.00 0.00 C ATOM 13 OG1 THR A 87 7.097 -3.401 -5.425 1.00 0.00 O ATOM 14 CG2 THR A 87 6.303 -2.569 -3.291 1.00 0.00 C ATOM 0 H THR A 87 5.436 -1.711 -5.951 1.00 0.00 H new ATOM 0 HA THR A 87 7.205 -0.223 -4.297 1.00 0.00 H new ATOM 0 HB THR A 87 8.317 -2.463 -4.025 1.00 0.00 H new ATOM 0 HG1 THR A 87 7.172 -4.283 -5.005 1.00 0.00 H new ATOM 0 HG21 THR A 87 6.418 -3.566 -2.865 1.00 0.00 H new ATOM 0 HG22 THR A 87 6.486 -1.821 -2.520 1.00 0.00 H new ATOM 0 HG23 THR A 87 5.289 -2.454 -3.675 1.00 0.00 H new ATOM 22 N GLN A 88 8.407 -1.318 -7.215 1.00 0.00 N ATOM 23 CA GLN A 88 9.394 -1.012 -8.264 1.00 0.00 C ATOM 24 C GLN A 88 8.793 0.019 -9.235 1.00 0.00 C ATOM 25 O GLN A 88 7.827 -0.276 -9.958 1.00 0.00 O ATOM 26 CB GLN A 88 9.850 -2.286 -9.026 1.00 0.00 C ATOM 27 CG GLN A 88 10.914 -2.021 -10.127 1.00 0.00 C ATOM 28 CD GLN A 88 12.203 -1.351 -9.609 1.00 0.00 C ATOM 29 OE1 GLN A 88 12.636 -1.575 -8.479 1.00 0.00 O ATOM 30 NE2 GLN A 88 12.816 -0.510 -10.426 1.00 0.00 N ATOM 0 H GLN A 88 7.736 -2.041 -7.474 1.00 0.00 H new ATOM 0 HA GLN A 88 10.283 -0.597 -7.790 1.00 0.00 H new ATOM 0 HB2 GLN A 88 10.255 -3.000 -8.309 1.00 0.00 H new ATOM 0 HB3 GLN A 88 8.978 -2.754 -9.484 1.00 0.00 H new ATOM 0 HG2 GLN A 88 11.174 -2.967 -10.601 1.00 0.00 H new ATOM 0 HG3 GLN A 88 10.474 -1.389 -10.898 1.00 0.00 H new ATOM 0 HE21 GLN A 88 12.440 -0.339 -11.358 1.00 0.00 H new ATOM 0 HE22 GLN A 88 13.665 -0.033 -10.123 1.00 0.00 H new ATOM 39 N GLY A 89 9.362 1.234 -9.215 1.00 0.00 N ATOM 40 CA GLY A 89 8.924 2.328 -10.077 1.00 0.00 C ATOM 41 C GLY A 89 9.236 3.671 -9.446 1.00 0.00 C ATOM 42 O GLY A 89 8.577 4.068 -8.475 1.00 0.00 O ATOM 0 H GLY A 89 10.137 1.479 -8.599 1.00 0.00 H new ATOM 0 HA2 GLY A 89 9.418 2.253 -11.046 1.00 0.00 H new ATOM 0 HA3 GLY A 89 7.852 2.247 -10.258 1.00 0.00 H new ATOM 46 N GLU A 90 10.266 4.364 -9.977 1.00 0.00 N ATOM 47 CA GLU A 90 10.616 5.743 -9.578 1.00 0.00 C ATOM 48 C GLU A 90 9.610 6.714 -10.222 1.00 0.00 C ATOM 49 O GLU A 90 9.930 7.489 -11.138 1.00 0.00 O ATOM 50 CB GLU A 90 12.081 6.071 -10.002 1.00 0.00 C ATOM 51 CG GLU A 90 13.139 5.069 -9.502 1.00 0.00 C ATOM 52 CD GLU A 90 14.520 5.311 -10.132 1.00 0.00 C ATOM 53 OE1 GLU A 90 14.772 4.797 -11.247 1.00 0.00 O ATOM 54 OE2 GLU A 90 15.344 6.033 -9.534 1.00 0.00 O ATOM 0 H GLU A 90 10.879 3.981 -10.696 1.00 0.00 H new ATOM 0 HA GLU A 90 10.561 5.847 -8.494 1.00 0.00 H new ATOM 0 HB2 GLU A 90 12.128 6.115 -11.090 1.00 0.00 H new ATOM 0 HB3 GLU A 90 12.338 7.064 -9.632 1.00 0.00 H new ATOM 0 HG2 GLU A 90 13.220 5.141 -8.417 1.00 0.00 H new ATOM 0 HG3 GLU A 90 12.811 4.055 -9.730 1.00 0.00 H new ATOM 61 N ARG A 91 8.359 6.623 -9.740 1.00 0.00 N ATOM 62 CA ARG A 91 7.197 7.280 -10.337 1.00 0.00 C ATOM 63 C ARG A 91 6.364 7.944 -9.231 1.00 0.00 C ATOM 64 O ARG A 91 6.170 7.348 -8.160 1.00 0.00 O ATOM 65 CB ARG A 91 6.336 6.240 -11.128 1.00 0.00 C ATOM 66 CG ARG A 91 7.104 5.500 -12.251 1.00 0.00 C ATOM 67 CD ARG A 91 6.240 4.519 -13.057 1.00 0.00 C ATOM 68 NE ARG A 91 7.040 3.829 -14.089 1.00 0.00 N ATOM 69 CZ ARG A 91 6.658 3.585 -15.358 1.00 0.00 C ATOM 70 NH1 ARG A 91 5.451 3.940 -15.793 1.00 0.00 N ATOM 71 NH2 ARG A 91 7.493 2.973 -16.189 1.00 0.00 N ATOM 0 H ARG A 91 8.129 6.079 -8.908 1.00 0.00 H new ATOM 0 HA ARG A 91 7.532 8.046 -11.037 1.00 0.00 H new ATOM 0 HB2 ARG A 91 5.942 5.504 -10.427 1.00 0.00 H new ATOM 0 HB3 ARG A 91 5.480 6.753 -11.566 1.00 0.00 H new ATOM 0 HG2 ARG A 91 7.530 6.237 -12.932 1.00 0.00 H new ATOM 0 HG3 ARG A 91 7.938 4.955 -11.809 1.00 0.00 H new ATOM 0 HD2 ARG A 91 5.796 3.784 -12.385 1.00 0.00 H new ATOM 0 HD3 ARG A 91 5.418 5.057 -13.529 1.00 0.00 H new ATOM 0 HE ARG A 91 7.968 3.507 -13.816 1.00 0.00 H new ATOM 0 HH11 ARG A 91 4.798 4.405 -15.162 1.00 0.00 H new ATOM 0 HH12 ARG A 91 5.179 3.747 -16.757 1.00 0.00 H new ATOM 0 HH21 ARG A 91 8.418 2.690 -15.866 1.00 0.00 H new ATOM 0 HH22 ARG A 91 7.209 2.786 -17.151 1.00 0.00 H new ATOM 85 N CYS A 92 5.897 9.185 -9.483 1.00 0.00 N ATOM 86 CA CYS A 92 4.991 9.887 -8.564 1.00 0.00 C ATOM 87 C CYS A 92 3.630 9.171 -8.627 1.00 0.00 C ATOM 88 O CYS A 92 2.861 9.395 -9.563 1.00 0.00 O ATOM 89 CB CYS A 92 4.852 11.390 -8.959 1.00 0.00 C ATOM 90 SG CYS A 92 4.467 12.508 -7.562 1.00 0.00 S ATOM 0 H CYS A 92 6.136 9.718 -10.319 1.00 0.00 H new ATOM 0 HA CYS A 92 5.385 9.865 -7.548 1.00 0.00 H new ATOM 0 HB2 CYS A 92 5.781 11.718 -9.425 1.00 0.00 H new ATOM 0 HB3 CYS A 92 4.068 11.484 -9.710 1.00 0.00 H new ATOM 95 N ALA A 93 3.358 8.307 -7.631 1.00 0.00 N ATOM 96 CA ALA A 93 2.197 7.383 -7.644 1.00 0.00 C ATOM 97 C ALA A 93 0.851 8.124 -7.534 1.00 0.00 C ATOM 98 O ALA A 93 -0.198 7.590 -7.911 1.00 0.00 O ATOM 99 CB ALA A 93 2.349 6.351 -6.514 1.00 0.00 C ATOM 0 H ALA A 93 3.934 8.226 -6.793 1.00 0.00 H new ATOM 0 HA ALA A 93 2.188 6.872 -8.607 1.00 0.00 H new ATOM 0 HB1 ALA A 93 1.496 5.672 -6.524 1.00 0.00 H new ATOM 0 HB2 ALA A 93 3.267 5.782 -6.662 1.00 0.00 H new ATOM 0 HB3 ALA A 93 2.392 6.866 -5.554 1.00 0.00 H new ATOM 105 N VAL A 94 0.912 9.361 -7.021 1.00 0.00 N ATOM 106 CA VAL A 94 -0.256 10.225 -6.820 1.00 0.00 C ATOM 107 C VAL A 94 -0.929 10.571 -8.168 1.00 0.00 C ATOM 108 O VAL A 94 -2.149 10.450 -8.314 1.00 0.00 O ATOM 109 CB VAL A 94 0.161 11.532 -6.052 1.00 0.00 C ATOM 110 CG1 VAL A 94 -1.049 12.448 -5.765 1.00 0.00 C ATOM 111 CG2 VAL A 94 0.919 11.180 -4.747 1.00 0.00 C ATOM 0 H VAL A 94 1.788 9.794 -6.730 1.00 0.00 H new ATOM 0 HA VAL A 94 -0.984 9.684 -6.215 1.00 0.00 H new ATOM 0 HB VAL A 94 0.834 12.092 -6.701 1.00 0.00 H new ATOM 0 HG11 VAL A 94 -0.713 13.338 -5.233 1.00 0.00 H new ATOM 0 HG12 VAL A 94 -1.515 12.741 -6.706 1.00 0.00 H new ATOM 0 HG13 VAL A 94 -1.774 11.912 -5.153 1.00 0.00 H new ATOM 0 HG21 VAL A 94 1.199 12.098 -4.230 1.00 0.00 H new ATOM 0 HG22 VAL A 94 0.275 10.582 -4.102 1.00 0.00 H new ATOM 0 HG23 VAL A 94 1.817 10.612 -4.990 1.00 0.00 H new ATOM 121 N HIS A 95 -0.109 10.979 -9.155 1.00 0.00 N ATOM 122 CA HIS A 95 -0.597 11.321 -10.514 1.00 0.00 C ATOM 123 C HIS A 95 -0.488 10.081 -11.426 1.00 0.00 C ATOM 124 O HIS A 95 -1.222 9.953 -12.408 1.00 0.00 O ATOM 125 CB HIS A 95 0.212 12.497 -11.139 1.00 0.00 C ATOM 126 CG HIS A 95 0.783 13.485 -10.161 1.00 0.00 C ATOM 127 ND1 HIS A 95 0.180 13.876 -8.991 1.00 0.00 N ATOM 128 CD2 HIS A 95 2.003 14.054 -10.154 1.00 0.00 C ATOM 129 CE1 HIS A 95 1.056 14.641 -8.322 1.00 0.00 C ATOM 130 NE2 HIS A 95 2.196 14.772 -8.992 1.00 0.00 N ATOM 0 H HIS A 95 0.899 11.082 -9.040 1.00 0.00 H new ATOM 0 HA HIS A 95 -1.637 11.637 -10.428 1.00 0.00 H new ATOM 0 HB2 HIS A 95 1.030 12.080 -11.726 1.00 0.00 H new ATOM 0 HB3 HIS A 95 -0.437 13.033 -11.832 1.00 0.00 H new ATOM 0 HD1 HIS A 95 -0.762 13.630 -8.686 1.00 0.00 H new ATOM 0 HD2 HIS A 95 2.730 13.961 -10.948 1.00 0.00 H new ATOM 0 HE1 HIS A 95 0.860 15.093 -7.361 1.00 0.00 H new ATOM 138 N GLY A 96 0.486 9.204 -11.104 1.00 0.00 N ATOM 139 CA GLY A 96 0.738 7.974 -11.872 1.00 0.00 C ATOM 140 C GLY A 96 1.654 8.219 -13.061 1.00 0.00 C ATOM 141 O GLY A 96 1.574 7.536 -14.085 1.00 0.00 O ATOM 0 H GLY A 96 1.114 9.330 -10.310 1.00 0.00 H new ATOM 0 HA2 GLY A 96 1.185 7.225 -11.219 1.00 0.00 H new ATOM 0 HA3 GLY A 96 -0.210 7.566 -12.223 1.00 0.00 H new ATOM 145 N GLU A 97 2.505 9.233 -12.915 1.00 0.00 N ATOM 146 CA GLU A 97 3.572 9.579 -13.868 1.00 0.00 C ATOM 147 C GLU A 97 4.927 9.261 -13.227 1.00 0.00 C ATOM 148 O GLU A 97 4.983 8.990 -12.030 1.00 0.00 O ATOM 149 CB GLU A 97 3.504 11.097 -14.197 1.00 0.00 C ATOM 150 CG GLU A 97 3.611 12.005 -12.947 1.00 0.00 C ATOM 151 CD GLU A 97 3.801 13.498 -13.258 1.00 0.00 C ATOM 152 OE1 GLU A 97 4.733 14.121 -12.693 1.00 0.00 O ATOM 153 OE2 GLU A 97 3.005 14.057 -14.038 1.00 0.00 O ATOM 0 H GLU A 97 2.475 9.858 -12.109 1.00 0.00 H new ATOM 0 HA GLU A 97 3.448 9.005 -14.786 1.00 0.00 H new ATOM 0 HB2 GLU A 97 4.309 11.347 -14.888 1.00 0.00 H new ATOM 0 HB3 GLU A 97 2.566 11.308 -14.710 1.00 0.00 H new ATOM 0 HG2 GLU A 97 2.709 11.884 -12.347 1.00 0.00 H new ATOM 0 HG3 GLU A 97 4.448 11.665 -12.337 1.00 0.00 H new ATOM 160 N ARG A 98 6.014 9.314 -14.018 1.00 0.00 N ATOM 161 CA ARG A 98 7.394 9.271 -13.486 1.00 0.00 C ATOM 162 C ARG A 98 7.706 10.551 -12.692 1.00 0.00 C ATOM 163 O ARG A 98 6.947 11.534 -12.727 1.00 0.00 O ATOM 164 CB ARG A 98 8.443 9.076 -14.611 1.00 0.00 C ATOM 165 CG ARG A 98 8.416 7.696 -15.284 1.00 0.00 C ATOM 166 CD ARG A 98 9.486 7.565 -16.389 1.00 0.00 C ATOM 167 NE ARG A 98 9.361 8.630 -17.409 1.00 0.00 N ATOM 168 CZ ARG A 98 10.303 9.545 -17.715 1.00 0.00 C ATOM 169 NH1 ARG A 98 11.479 9.555 -17.087 1.00 0.00 N ATOM 170 NH2 ARG A 98 10.069 10.441 -18.667 1.00 0.00 N ATOM 0 H ARG A 98 5.965 9.387 -15.034 1.00 0.00 H new ATOM 0 HA ARG A 98 7.456 8.410 -12.820 1.00 0.00 H new ATOM 0 HB2 ARG A 98 8.284 9.839 -15.373 1.00 0.00 H new ATOM 0 HB3 ARG A 98 9.437 9.242 -14.195 1.00 0.00 H new ATOM 0 HG2 ARG A 98 8.577 6.924 -14.532 1.00 0.00 H new ATOM 0 HG3 ARG A 98 7.429 7.522 -15.714 1.00 0.00 H new ATOM 0 HD2 ARG A 98 10.478 7.607 -15.940 1.00 0.00 H new ATOM 0 HD3 ARG A 98 9.395 6.591 -16.869 1.00 0.00 H new ATOM 0 HE ARG A 98 8.484 8.676 -17.927 1.00 0.00 H new ATOM 0 HH11 ARG A 98 11.677 8.864 -16.363 1.00 0.00 H new ATOM 0 HH12 ARG A 98 12.181 10.254 -17.330 1.00 0.00 H new ATOM 0 HH21 ARG A 98 9.179 10.436 -19.165 1.00 0.00 H new ATOM 0 HH22 ARG A 98 10.780 11.134 -18.901 1.00 0.00 H new ATOM 184 N LEU A 99 8.827 10.534 -11.971 1.00 0.00 N ATOM 185 CA LEU A 99 9.272 11.687 -11.171 1.00 0.00 C ATOM 186 C LEU A 99 10.699 12.088 -11.576 1.00 0.00 C ATOM 187 O LEU A 99 11.547 11.218 -11.810 1.00 0.00 O ATOM 188 CB LEU A 99 9.127 11.370 -9.639 1.00 0.00 C ATOM 189 CG LEU A 99 10.018 10.228 -9.014 1.00 0.00 C ATOM 190 CD1 LEU A 99 11.433 10.722 -8.653 1.00 0.00 C ATOM 191 CD2 LEU A 99 9.344 9.582 -7.779 1.00 0.00 C ATOM 0 H LEU A 99 9.452 9.729 -11.921 1.00 0.00 H new ATOM 0 HA LEU A 99 8.636 12.549 -11.371 1.00 0.00 H new ATOM 0 HB2 LEU A 99 9.334 12.289 -9.090 1.00 0.00 H new ATOM 0 HB3 LEU A 99 8.084 11.115 -9.451 1.00 0.00 H new ATOM 0 HG LEU A 99 10.118 9.466 -9.787 1.00 0.00 H new ATOM 0 HD11 LEU A 99 12.008 9.900 -8.226 1.00 0.00 H new ATOM 0 HD12 LEU A 99 11.932 11.086 -9.551 1.00 0.00 H new ATOM 0 HD13 LEU A 99 11.362 11.530 -7.925 1.00 0.00 H new ATOM 0 HD21 LEU A 99 9.990 8.801 -7.379 1.00 0.00 H new ATOM 0 HD22 LEU A 99 9.178 10.342 -7.016 1.00 0.00 H new ATOM 0 HD23 LEU A 99 8.388 9.148 -8.072 1.00 0.00 H new ATOM 203 N HIS A 100 10.938 13.408 -11.713 1.00 0.00 N ATOM 204 CA HIS A 100 12.294 13.973 -11.839 1.00 0.00 C ATOM 205 C HIS A 100 12.344 15.330 -11.104 1.00 0.00 C ATOM 206 O HIS A 100 11.947 16.364 -11.650 1.00 0.00 O ATOM 207 CB HIS A 100 12.707 14.134 -13.333 1.00 0.00 C ATOM 208 CG HIS A 100 13.123 12.855 -14.034 1.00 0.00 C ATOM 209 ND1 HIS A 100 14.358 12.259 -13.864 1.00 0.00 N ATOM 210 CD2 HIS A 100 12.453 12.064 -14.918 1.00 0.00 C ATOM 211 CE1 HIS A 100 14.400 11.161 -14.623 1.00 0.00 C ATOM 212 NE2 HIS A 100 13.268 10.995 -15.283 1.00 0.00 N ATOM 0 H HIS A 100 10.198 14.109 -11.739 1.00 0.00 H new ATOM 0 HA HIS A 100 13.008 13.286 -11.384 1.00 0.00 H new ATOM 0 HB2 HIS A 100 11.871 14.572 -13.878 1.00 0.00 H new ATOM 0 HB3 HIS A 100 13.532 14.844 -13.390 1.00 0.00 H new ATOM 0 HD1 HIS A 100 15.108 12.599 -13.262 1.00 0.00 H new ATOM 0 HD2 HIS A 100 11.450 12.238 -15.278 1.00 0.00 H new ATOM 0 HE1 HIS A 100 15.248 10.496 -14.689 1.00 0.00 H new ATOM 220 N LEU A 101 12.776 15.263 -9.835 1.00 0.00 N ATOM 221 CA LEU A 101 13.087 16.417 -8.963 1.00 0.00 C ATOM 222 C LEU A 101 13.743 15.841 -7.690 1.00 0.00 C ATOM 223 O LEU A 101 13.452 14.706 -7.320 1.00 0.00 O ATOM 224 CB LEU A 101 11.789 17.232 -8.632 1.00 0.00 C ATOM 225 CG LEU A 101 11.931 18.719 -8.155 1.00 0.00 C ATOM 226 CD1 LEU A 101 12.452 18.863 -6.712 1.00 0.00 C ATOM 227 CD2 LEU A 101 12.776 19.548 -9.151 1.00 0.00 C ATOM 0 H LEU A 101 12.926 14.370 -9.365 1.00 0.00 H new ATOM 0 HA LEU A 101 13.763 17.116 -9.455 1.00 0.00 H new ATOM 0 HB2 LEU A 101 11.162 17.230 -9.524 1.00 0.00 H new ATOM 0 HB3 LEU A 101 11.246 16.688 -7.859 1.00 0.00 H new ATOM 0 HG LEU A 101 10.920 19.125 -8.140 1.00 0.00 H new ATOM 0 HD11 LEU A 101 12.523 19.920 -6.455 1.00 0.00 H new ATOM 0 HD12 LEU A 101 11.765 18.368 -6.026 1.00 0.00 H new ATOM 0 HD13 LEU A 101 13.437 18.403 -6.633 1.00 0.00 H new ATOM 0 HD21 LEU A 101 12.857 20.574 -8.793 1.00 0.00 H new ATOM 0 HD22 LEU A 101 13.772 19.113 -9.233 1.00 0.00 H new ATOM 0 HD23 LEU A 101 12.295 19.541 -10.129 1.00 0.00 H new ATOM 239 N PHE A 102 14.612 16.605 -7.025 1.00 0.00 N ATOM 240 CA PHE A 102 15.209 16.208 -5.741 1.00 0.00 C ATOM 241 C PHE A 102 15.315 17.440 -4.828 1.00 0.00 C ATOM 242 O PHE A 102 15.870 18.463 -5.227 1.00 0.00 O ATOM 243 CB PHE A 102 16.603 15.554 -5.942 1.00 0.00 C ATOM 244 CG PHE A 102 17.119 14.821 -4.699 1.00 0.00 C ATOM 245 CD1 PHE A 102 17.976 15.441 -3.788 1.00 0.00 C ATOM 246 CD2 PHE A 102 16.718 13.511 -4.437 1.00 0.00 C ATOM 247 CE1 PHE A 102 18.419 14.770 -2.666 1.00 0.00 C ATOM 248 CE2 PHE A 102 17.165 12.842 -3.314 1.00 0.00 C ATOM 249 CZ PHE A 102 18.011 13.471 -2.427 1.00 0.00 C ATOM 0 H PHE A 102 14.924 17.517 -7.359 1.00 0.00 H new ATOM 0 HA PHE A 102 14.566 15.463 -5.273 1.00 0.00 H new ATOM 0 HB2 PHE A 102 16.549 14.850 -6.773 1.00 0.00 H new ATOM 0 HB3 PHE A 102 17.320 16.325 -6.223 1.00 0.00 H new ATOM 0 HD1 PHE A 102 18.296 16.457 -3.963 1.00 0.00 H new ATOM 0 HD2 PHE A 102 16.048 13.012 -5.122 1.00 0.00 H new ATOM 0 HE1 PHE A 102 19.086 15.261 -1.973 1.00 0.00 H new ATOM 0 HE2 PHE A 102 16.851 11.825 -3.131 1.00 0.00 H new ATOM 0 HZ PHE A 102 18.355 12.950 -1.546 1.00 0.00 H new ATOM 259 N CYS A 103 14.741 17.341 -3.626 1.00 0.00 N ATOM 260 CA CYS A 103 14.835 18.384 -2.607 1.00 0.00 C ATOM 261 C CYS A 103 16.163 18.255 -1.844 1.00 0.00 C ATOM 262 O CYS A 103 16.454 17.198 -1.290 1.00 0.00 O ATOM 263 CB CYS A 103 13.636 18.261 -1.661 1.00 0.00 C ATOM 264 SG CYS A 103 12.047 18.493 -2.485 1.00 0.00 S ATOM 0 H CYS A 103 14.196 16.530 -3.333 1.00 0.00 H new ATOM 0 HA CYS A 103 14.816 19.369 -3.074 1.00 0.00 H new ATOM 0 HB2 CYS A 103 13.653 17.278 -1.191 1.00 0.00 H new ATOM 0 HB3 CYS A 103 13.735 18.998 -0.864 1.00 0.00 H new ATOM 0 HG CYS A 103 11.962 19.712 -2.927 1.00 0.00 H new ATOM 270 N GLU A 104 16.958 19.327 -1.840 1.00 0.00 N ATOM 271 CA GLU A 104 18.271 19.354 -1.155 1.00 0.00 C ATOM 272 C GLU A 104 18.106 19.461 0.375 1.00 0.00 C ATOM 273 O GLU A 104 18.937 18.974 1.144 1.00 0.00 O ATOM 274 CB GLU A 104 19.104 20.543 -1.687 1.00 0.00 C ATOM 275 CG GLU A 104 19.425 20.478 -3.190 1.00 0.00 C ATOM 276 CD GLU A 104 20.406 19.347 -3.554 1.00 0.00 C ATOM 277 OE1 GLU A 104 19.965 18.199 -3.784 1.00 0.00 O ATOM 278 OE2 GLU A 104 21.628 19.609 -3.598 1.00 0.00 O ATOM 0 H GLU A 104 16.720 20.202 -2.307 1.00 0.00 H new ATOM 0 HA GLU A 104 18.789 18.419 -1.366 1.00 0.00 H new ATOM 0 HB2 GLU A 104 18.564 21.468 -1.484 1.00 0.00 H new ATOM 0 HB3 GLU A 104 20.040 20.592 -1.131 1.00 0.00 H new ATOM 0 HG2 GLU A 104 18.498 20.339 -3.747 1.00 0.00 H new ATOM 0 HG3 GLU A 104 19.847 21.432 -3.506 1.00 0.00 H new ATOM 285 N LYS A 105 17.015 20.112 0.791 1.00 0.00 N ATOM 286 CA LYS A 105 16.724 20.391 2.213 1.00 0.00 C ATOM 287 C LYS A 105 15.911 19.250 2.863 1.00 0.00 C ATOM 288 O LYS A 105 16.154 18.877 4.015 1.00 0.00 O ATOM 289 CB LYS A 105 15.979 21.748 2.308 1.00 0.00 C ATOM 290 CG LYS A 105 14.654 21.814 1.513 1.00 0.00 C ATOM 291 CD LYS A 105 14.069 23.237 1.425 1.00 0.00 C ATOM 292 CE LYS A 105 13.847 23.896 2.796 1.00 0.00 C ATOM 293 NZ LYS A 105 13.258 25.261 2.666 1.00 0.00 N ATOM 0 H LYS A 105 16.302 20.465 0.153 1.00 0.00 H new ATOM 0 HA LYS A 105 17.660 20.452 2.768 1.00 0.00 H new ATOM 0 HB2 LYS A 105 15.769 21.959 3.357 1.00 0.00 H new ATOM 0 HB3 LYS A 105 16.641 22.537 1.951 1.00 0.00 H new ATOM 0 HG2 LYS A 105 14.823 21.435 0.505 1.00 0.00 H new ATOM 0 HG3 LYS A 105 13.923 21.156 1.983 1.00 0.00 H new ATOM 0 HD2 LYS A 105 14.740 23.861 0.835 1.00 0.00 H new ATOM 0 HD3 LYS A 105 13.119 23.198 0.892 1.00 0.00 H new ATOM 0 HE2 LYS A 105 13.187 23.271 3.397 1.00 0.00 H new ATOM 0 HE3 LYS A 105 14.797 23.959 3.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 105 13.894 25.957 3.105 1.00 0.00 H new ATOM 0 HZ2 LYS A 105 13.134 25.491 1.659 1.00 0.00 H new ATOM 0 HZ3 LYS A 105 12.334 25.287 3.143 1.00 0.00 H new ATOM 307 N ASP A 106 14.960 18.691 2.100 1.00 0.00 N ATOM 308 CA ASP A 106 14.059 17.613 2.576 1.00 0.00 C ATOM 309 C ASP A 106 14.675 16.228 2.305 1.00 0.00 C ATOM 310 O ASP A 106 14.462 15.278 3.067 1.00 0.00 O ATOM 311 CB ASP A 106 12.685 17.754 1.878 1.00 0.00 C ATOM 312 CG ASP A 106 11.649 16.687 2.282 1.00 0.00 C ATOM 313 OD1 ASP A 106 11.250 15.867 1.432 1.00 0.00 O ATOM 314 OD2 ASP A 106 11.221 16.674 3.456 1.00 0.00 O ATOM 0 H ASP A 106 14.788 18.969 1.134 1.00 0.00 H new ATOM 0 HA ASP A 106 13.923 17.706 3.654 1.00 0.00 H new ATOM 0 HB2 ASP A 106 12.278 18.740 2.102 1.00 0.00 H new ATOM 0 HB3 ASP A 106 12.834 17.708 0.799 1.00 0.00 H new ATOM 319 N GLY A 107 15.455 16.140 1.217 1.00 0.00 N ATOM 320 CA GLY A 107 16.165 14.915 0.850 1.00 0.00 C ATOM 321 C GLY A 107 15.258 13.819 0.306 1.00 0.00 C ATOM 322 O GLY A 107 15.426 12.642 0.645 1.00 0.00 O ATOM 0 H GLY A 107 15.608 16.915 0.572 1.00 0.00 H new ATOM 0 HA2 GLY A 107 16.920 15.154 0.101 1.00 0.00 H new ATOM 0 HA3 GLY A 107 16.693 14.536 1.725 1.00 0.00 H new ATOM 326 N LYS A 108 14.288 14.207 -0.540 1.00 0.00 N ATOM 327 CA LYS A 108 13.370 13.263 -1.218 1.00 0.00 C ATOM 328 C LYS A 108 13.257 13.592 -2.711 1.00 0.00 C ATOM 329 O LYS A 108 13.277 14.765 -3.109 1.00 0.00 O ATOM 330 CB LYS A 108 11.952 13.266 -0.563 1.00 0.00 C ATOM 331 CG LYS A 108 11.848 12.516 0.788 1.00 0.00 C ATOM 332 CD LYS A 108 12.238 11.019 0.681 1.00 0.00 C ATOM 333 CE LYS A 108 11.348 10.224 -0.298 1.00 0.00 C ATOM 334 NZ LYS A 108 11.834 8.823 -0.477 1.00 0.00 N ATOM 0 H LYS A 108 14.115 15.184 -0.776 1.00 0.00 H new ATOM 0 HA LYS A 108 13.793 12.265 -1.105 1.00 0.00 H new ATOM 0 HB2 LYS A 108 11.642 14.300 -0.411 1.00 0.00 H new ATOM 0 HB3 LYS A 108 11.245 12.821 -1.263 1.00 0.00 H new ATOM 0 HG2 LYS A 108 12.494 13.003 1.518 1.00 0.00 H new ATOM 0 HG3 LYS A 108 10.828 12.594 1.163 1.00 0.00 H new ATOM 0 HD2 LYS A 108 13.277 10.944 0.360 1.00 0.00 H new ATOM 0 HD3 LYS A 108 12.176 10.563 1.669 1.00 0.00 H new ATOM 0 HE2 LYS A 108 10.323 10.209 0.073 1.00 0.00 H new ATOM 0 HE3 LYS A 108 11.330 10.729 -1.264 1.00 0.00 H new ATOM 0 HZ1 LYS A 108 11.210 8.321 -1.141 1.00 0.00 H new ATOM 0 HZ2 LYS A 108 12.803 8.837 -0.855 1.00 0.00 H new ATOM 0 HZ3 LYS A 108 11.828 8.333 0.441 1.00 0.00 H new ATOM 348 N ALA A 109 13.131 12.530 -3.522 1.00 0.00 N ATOM 349 CA ALA A 109 12.960 12.634 -4.968 1.00 0.00 C ATOM 350 C ALA A 109 11.477 12.854 -5.316 1.00 0.00 C ATOM 351 O ALA A 109 10.669 11.911 -5.294 1.00 0.00 O ATOM 352 CB ALA A 109 13.527 11.379 -5.651 1.00 0.00 C ATOM 0 H ALA A 109 13.146 11.568 -3.183 1.00 0.00 H new ATOM 0 HA ALA A 109 13.513 13.497 -5.339 1.00 0.00 H new ATOM 0 HB1 ALA A 109 13.397 11.462 -6.730 1.00 0.00 H new ATOM 0 HB2 ALA A 109 14.588 11.287 -5.420 1.00 0.00 H new ATOM 0 HB3 ALA A 109 12.999 10.497 -5.288 1.00 0.00 H new ATOM 358 N LEU A 110 11.127 14.116 -5.601 1.00 0.00 N ATOM 359 CA LEU A 110 9.768 14.508 -6.020 1.00 0.00 C ATOM 360 C LEU A 110 9.655 14.488 -7.558 1.00 0.00 C ATOM 361 O LEU A 110 10.599 14.100 -8.258 1.00 0.00 O ATOM 362 CB LEU A 110 9.419 15.925 -5.478 1.00 0.00 C ATOM 363 CG LEU A 110 9.453 16.116 -3.925 1.00 0.00 C ATOM 364 CD1 LEU A 110 8.982 17.540 -3.529 1.00 0.00 C ATOM 365 CD2 LEU A 110 8.623 15.031 -3.192 1.00 0.00 C ATOM 0 H LEU A 110 11.779 14.899 -5.548 1.00 0.00 H new ATOM 0 HA LEU A 110 9.060 13.791 -5.605 1.00 0.00 H new ATOM 0 HB2 LEU A 110 10.112 16.639 -5.923 1.00 0.00 H new ATOM 0 HB3 LEU A 110 8.421 16.187 -5.831 1.00 0.00 H new ATOM 0 HG LEU A 110 10.489 16.000 -3.607 1.00 0.00 H new ATOM 0 HD11 LEU A 110 9.015 17.646 -2.445 1.00 0.00 H new ATOM 0 HD12 LEU A 110 9.638 18.281 -3.986 1.00 0.00 H new ATOM 0 HD13 LEU A 110 7.961 17.696 -3.878 1.00 0.00 H new ATOM 0 HD21 LEU A 110 8.673 15.200 -2.116 1.00 0.00 H new ATOM 0 HD22 LEU A 110 7.585 15.084 -3.520 1.00 0.00 H new ATOM 0 HD23 LEU A 110 9.027 14.046 -3.424 1.00 0.00 H new ATOM 377 N CYS A 111 8.480 14.878 -8.083 1.00 0.00 N ATOM 378 CA CYS A 111 8.311 15.145 -9.529 1.00 0.00 C ATOM 379 C CYS A 111 8.287 16.666 -9.761 1.00 0.00 C ATOM 380 O CYS A 111 8.104 17.439 -8.808 1.00 0.00 O ATOM 381 CB CYS A 111 7.011 14.519 -10.070 1.00 0.00 C ATOM 382 SG CYS A 111 5.528 15.521 -9.755 1.00 0.00 S ATOM 0 H CYS A 111 7.633 15.016 -7.532 1.00 0.00 H new ATOM 0 HA CYS A 111 9.148 14.694 -10.062 1.00 0.00 H new ATOM 0 HB2 CYS A 111 7.113 14.365 -11.144 1.00 0.00 H new ATOM 0 HB3 CYS A 111 6.877 13.536 -9.618 1.00 0.00 H new ATOM 387 N TRP A 112 8.436 17.087 -11.030 1.00 0.00 N ATOM 388 CA TRP A 112 8.455 18.513 -11.412 1.00 0.00 C ATOM 389 C TRP A 112 7.093 19.201 -11.131 1.00 0.00 C ATOM 390 O TRP A 112 7.044 20.399 -10.832 1.00 0.00 O ATOM 391 CB TRP A 112 8.844 18.641 -12.902 1.00 0.00 C ATOM 392 CG TRP A 112 8.991 20.066 -13.381 1.00 0.00 C ATOM 393 CD1 TRP A 112 9.994 20.932 -13.063 1.00 0.00 C ATOM 394 CD2 TRP A 112 8.102 20.789 -14.252 1.00 0.00 C ATOM 395 NE1 TRP A 112 9.786 22.141 -13.671 1.00 0.00 N ATOM 396 CE2 TRP A 112 8.637 22.078 -14.414 1.00 0.00 C ATOM 397 CE3 TRP A 112 6.912 20.466 -14.913 1.00 0.00 C ATOM 398 CZ2 TRP A 112 8.026 23.048 -15.206 1.00 0.00 C ATOM 399 CZ3 TRP A 112 6.303 21.430 -15.695 1.00 0.00 C ATOM 400 CH2 TRP A 112 6.860 22.710 -15.837 1.00 0.00 C ATOM 0 H TRP A 112 8.547 16.450 -11.819 1.00 0.00 H new ATOM 0 HA TRP A 112 9.199 19.025 -10.801 1.00 0.00 H new ATOM 0 HB2 TRP A 112 9.784 18.115 -13.067 1.00 0.00 H new ATOM 0 HB3 TRP A 112 8.088 18.142 -13.508 1.00 0.00 H new ATOM 0 HD1 TRP A 112 10.832 20.698 -12.423 1.00 0.00 H new ATOM 0 HE1 TRP A 112 10.390 22.958 -13.584 1.00 0.00 H new ATOM 0 HE3 TRP A 112 6.477 19.482 -14.814 1.00 0.00 H new ATOM 0 HZ2 TRP A 112 8.457 24.032 -15.318 1.00 0.00 H new ATOM 0 HZ3 TRP A 112 5.381 21.193 -16.206 1.00 0.00 H new ATOM 0 HH2 TRP A 112 6.360 23.441 -16.455 1.00 0.00 H new ATOM 411 N VAL A 113 5.999 18.424 -11.206 1.00 0.00 N ATOM 412 CA VAL A 113 4.636 18.925 -10.912 1.00 0.00 C ATOM 413 C VAL A 113 4.500 19.302 -9.412 1.00 0.00 C ATOM 414 O VAL A 113 3.920 20.332 -9.077 1.00 0.00 O ATOM 415 CB VAL A 113 3.530 17.875 -11.326 1.00 0.00 C ATOM 416 CG1 VAL A 113 2.099 18.433 -11.125 1.00 0.00 C ATOM 417 CG2 VAL A 113 3.737 17.414 -12.786 1.00 0.00 C ATOM 0 H VAL A 113 6.028 17.439 -11.469 1.00 0.00 H new ATOM 0 HA VAL A 113 4.479 19.823 -11.510 1.00 0.00 H new ATOM 0 HB VAL A 113 3.637 17.012 -10.669 1.00 0.00 H new ATOM 0 HG11 VAL A 113 1.370 17.679 -11.422 1.00 0.00 H new ATOM 0 HG12 VAL A 113 1.952 18.687 -10.075 1.00 0.00 H new ATOM 0 HG13 VAL A 113 1.967 19.326 -11.736 1.00 0.00 H new ATOM 0 HG21 VAL A 113 2.966 16.691 -13.052 1.00 0.00 H new ATOM 0 HG22 VAL A 113 3.673 18.275 -13.452 1.00 0.00 H new ATOM 0 HG23 VAL A 113 4.718 16.950 -12.885 1.00 0.00 H new ATOM 427 N CYS A 114 5.100 18.481 -8.526 1.00 0.00 N ATOM 428 CA CYS A 114 5.120 18.744 -7.061 1.00 0.00 C ATOM 429 C CYS A 114 6.134 19.846 -6.701 1.00 0.00 C ATOM 430 O CYS A 114 6.087 20.409 -5.601 1.00 0.00 O ATOM 431 CB CYS A 114 5.430 17.452 -6.265 1.00 0.00 C ATOM 432 SG CYS A 114 4.094 16.217 -6.296 1.00 0.00 S ATOM 0 H CYS A 114 5.582 17.623 -8.796 1.00 0.00 H new ATOM 0 HA CYS A 114 4.125 19.092 -6.783 1.00 0.00 H new ATOM 0 HB2 CYS A 114 6.337 17.000 -6.667 1.00 0.00 H new ATOM 0 HB3 CYS A 114 5.639 17.718 -5.229 1.00 0.00 H new ATOM 437 N ALA A 115 7.058 20.128 -7.638 1.00 0.00 N ATOM 438 CA ALA A 115 8.068 21.182 -7.480 1.00 0.00 C ATOM 439 C ALA A 115 7.449 22.565 -7.675 1.00 0.00 C ATOM 440 O ALA A 115 7.636 23.466 -6.850 1.00 0.00 O ATOM 441 CB ALA A 115 9.207 20.975 -8.481 1.00 0.00 C ATOM 0 H ALA A 115 7.122 19.629 -8.525 1.00 0.00 H new ATOM 0 HA ALA A 115 8.465 21.123 -6.467 1.00 0.00 H new ATOM 0 HB1 ALA A 115 9.950 21.762 -8.355 1.00 0.00 H new ATOM 0 HB2 ALA A 115 9.673 20.005 -8.307 1.00 0.00 H new ATOM 0 HB3 ALA A 115 8.810 21.010 -9.496 1.00 0.00 H new ATOM 447 N GLN A 116 6.696 22.699 -8.776 1.00 0.00 N ATOM 448 CA GLN A 116 6.137 23.984 -9.213 1.00 0.00 C ATOM 449 C GLN A 116 4.793 24.280 -8.517 1.00 0.00 C ATOM 450 O GLN A 116 4.435 25.450 -8.332 1.00 0.00 O ATOM 451 CB GLN A 116 6.007 24.008 -10.751 1.00 0.00 C ATOM 452 CG GLN A 116 7.323 23.715 -11.514 1.00 0.00 C ATOM 453 CD GLN A 116 8.460 24.739 -11.321 1.00 0.00 C ATOM 454 OE1 GLN A 116 8.610 25.373 -10.273 1.00 0.00 O ATOM 455 NE2 GLN A 116 9.290 24.896 -12.340 1.00 0.00 N ATOM 0 H GLN A 116 6.458 21.919 -9.388 1.00 0.00 H new ATOM 0 HA GLN A 116 6.822 24.779 -8.918 1.00 0.00 H new ATOM 0 HB2 GLN A 116 5.258 23.275 -11.051 1.00 0.00 H new ATOM 0 HB3 GLN A 116 5.636 24.986 -11.056 1.00 0.00 H new ATOM 0 HG2 GLN A 116 7.688 22.735 -11.206 1.00 0.00 H new ATOM 0 HG3 GLN A 116 7.096 23.651 -12.578 1.00 0.00 H new ATOM 0 HE21 GLN A 116 9.150 24.363 -13.198 1.00 0.00 H new ATOM 0 HE22 GLN A 116 10.069 25.550 -12.267 1.00 0.00 H new ATOM 464 N SER A 117 4.049 23.227 -8.133 1.00 0.00 N ATOM 465 CA SER A 117 2.911 23.380 -7.210 1.00 0.00 C ATOM 466 C SER A 117 3.494 23.522 -5.787 1.00 0.00 C ATOM 467 O SER A 117 3.780 22.530 -5.103 1.00 0.00 O ATOM 468 CB SER A 117 1.939 22.180 -7.324 1.00 0.00 C ATOM 469 OG SER A 117 0.781 22.368 -6.526 1.00 0.00 O ATOM 0 H SER A 117 4.213 22.270 -8.444 1.00 0.00 H new ATOM 0 HA SER A 117 2.324 24.264 -7.459 1.00 0.00 H new ATOM 0 HB2 SER A 117 1.646 22.046 -8.365 1.00 0.00 H new ATOM 0 HB3 SER A 117 2.449 21.267 -7.016 1.00 0.00 H new ATOM 0 HG SER A 117 0.188 21.594 -6.622 1.00 0.00 H new ATOM 475 N ARG A 118 3.702 24.784 -5.376 1.00 0.00 N ATOM 476 CA ARG A 118 4.495 25.136 -4.187 1.00 0.00 C ATOM 477 C ARG A 118 3.583 25.325 -2.969 1.00 0.00 C ATOM 478 O ARG A 118 3.219 26.451 -2.604 1.00 0.00 O ATOM 479 CB ARG A 118 5.337 26.413 -4.494 1.00 0.00 C ATOM 480 CG ARG A 118 6.302 26.254 -5.692 1.00 0.00 C ATOM 481 CD ARG A 118 6.932 27.578 -6.151 1.00 0.00 C ATOM 482 NE ARG A 118 7.705 27.415 -7.399 1.00 0.00 N ATOM 483 CZ ARG A 118 7.962 28.389 -8.291 1.00 0.00 C ATOM 484 NH1 ARG A 118 7.518 29.632 -8.100 1.00 0.00 N ATOM 485 NH2 ARG A 118 8.663 28.117 -9.378 1.00 0.00 N ATOM 0 H ARG A 118 3.321 25.595 -5.864 1.00 0.00 H new ATOM 0 HA ARG A 118 5.181 24.324 -3.944 1.00 0.00 H new ATOM 0 HB2 ARG A 118 4.660 27.244 -4.693 1.00 0.00 H new ATOM 0 HB3 ARG A 118 5.914 26.678 -3.608 1.00 0.00 H new ATOM 0 HG2 ARG A 118 7.096 25.558 -5.419 1.00 0.00 H new ATOM 0 HG3 ARG A 118 5.761 25.809 -6.527 1.00 0.00 H new ATOM 0 HD2 ARG A 118 6.148 28.320 -6.304 1.00 0.00 H new ATOM 0 HD3 ARG A 118 7.585 27.961 -5.367 1.00 0.00 H new ATOM 0 HE ARG A 118 8.075 26.486 -7.602 1.00 0.00 H new ATOM 0 HH11 ARG A 118 6.974 29.857 -7.267 1.00 0.00 H new ATOM 0 HH12 ARG A 118 7.722 30.358 -8.787 1.00 0.00 H new ATOM 0 HH21 ARG A 118 9.008 27.171 -9.539 1.00 0.00 H new ATOM 0 HH22 ARG A 118 8.859 28.853 -10.056 1.00 0.00 H new ATOM 499 N LYS A 119 3.150 24.188 -2.402 1.00 0.00 N ATOM 500 CA LYS A 119 2.350 24.156 -1.171 1.00 0.00 C ATOM 501 C LYS A 119 3.239 24.547 0.030 1.00 0.00 C ATOM 502 O LYS A 119 2.977 25.552 0.703 1.00 0.00 O ATOM 503 CB LYS A 119 1.720 22.746 -0.988 1.00 0.00 C ATOM 504 CG LYS A 119 0.890 22.561 0.302 1.00 0.00 C ATOM 505 CD LYS A 119 -0.297 23.540 0.414 1.00 0.00 C ATOM 506 CE LYS A 119 -1.063 23.387 1.741 1.00 0.00 C ATOM 507 NZ LYS A 119 -2.162 24.386 1.876 1.00 0.00 N ATOM 0 H LYS A 119 3.346 23.264 -2.786 1.00 0.00 H new ATOM 0 HA LYS A 119 1.534 24.876 -1.236 1.00 0.00 H new ATOM 0 HB2 LYS A 119 1.081 22.537 -1.846 1.00 0.00 H new ATOM 0 HB3 LYS A 119 2.519 22.004 -0.997 1.00 0.00 H new ATOM 0 HG2 LYS A 119 0.513 21.539 0.339 1.00 0.00 H new ATOM 0 HG3 LYS A 119 1.542 22.692 1.166 1.00 0.00 H new ATOM 0 HD2 LYS A 119 0.070 24.563 0.326 1.00 0.00 H new ATOM 0 HD3 LYS A 119 -0.981 23.374 -0.418 1.00 0.00 H new ATOM 0 HE2 LYS A 119 -1.479 22.381 1.805 1.00 0.00 H new ATOM 0 HE3 LYS A 119 -0.369 23.498 2.574 1.00 0.00 H new ATOM 0 HZ1 LYS A 119 -2.650 24.245 2.784 1.00 0.00 H new ATOM 0 HZ2 LYS A 119 -1.764 25.346 1.842 1.00 0.00 H new ATOM 0 HZ3 LYS A 119 -2.840 24.264 1.097 1.00 0.00 H new ATOM 521 N HIS A 120 4.295 23.739 0.265 1.00 0.00 N ATOM 522 CA HIS A 120 5.347 24.029 1.260 1.00 0.00 C ATOM 523 C HIS A 120 6.571 23.111 1.038 1.00 0.00 C ATOM 524 O HIS A 120 6.501 21.890 1.240 1.00 0.00 O ATOM 525 CB HIS A 120 4.821 23.960 2.738 1.00 0.00 C ATOM 526 CG HIS A 120 3.911 22.798 3.083 1.00 0.00 C ATOM 527 ND1 HIS A 120 2.571 22.942 3.383 1.00 0.00 N ATOM 528 CD2 HIS A 120 4.169 21.466 3.212 1.00 0.00 C ATOM 529 CE1 HIS A 120 2.080 21.735 3.684 1.00 0.00 C ATOM 530 NE2 HIS A 120 3.010 20.804 3.593 1.00 0.00 N ATOM 0 H HIS A 120 4.441 22.862 -0.234 1.00 0.00 H new ATOM 0 HA HIS A 120 5.663 25.061 1.107 1.00 0.00 H new ATOM 0 HB2 HIS A 120 5.683 23.927 3.405 1.00 0.00 H new ATOM 0 HB3 HIS A 120 4.287 24.886 2.953 1.00 0.00 H new ATOM 0 HD2 HIS A 120 5.128 20.998 3.044 1.00 0.00 H new ATOM 0 HE1 HIS A 120 1.054 21.547 3.965 1.00 0.00 H new ATOM 0 HE2 HIS A 120 2.900 19.805 3.767 1.00 0.00 H new ATOM 538 N ARG A 121 7.678 23.724 0.582 1.00 0.00 N ATOM 539 CA ARG A 121 8.990 23.070 0.460 1.00 0.00 C ATOM 540 C ARG A 121 10.067 24.164 0.471 1.00 0.00 C ATOM 541 O ARG A 121 10.980 24.131 1.293 1.00 0.00 O ATOM 542 CB ARG A 121 9.101 22.204 -0.827 1.00 0.00 C ATOM 543 CG ARG A 121 10.332 21.263 -0.870 1.00 0.00 C ATOM 544 CD ARG A 121 10.159 19.969 -0.047 1.00 0.00 C ATOM 545 NE ARG A 121 10.048 20.206 1.407 1.00 0.00 N ATOM 546 CZ ARG A 121 9.349 19.442 2.267 1.00 0.00 C ATOM 547 NH1 ARG A 121 8.612 18.422 1.836 1.00 0.00 N ATOM 548 NH2 ARG A 121 9.390 19.711 3.560 1.00 0.00 N ATOM 0 H ARG A 121 7.685 24.700 0.285 1.00 0.00 H new ATOM 0 HA ARG A 121 9.125 22.387 1.299 1.00 0.00 H new ATOM 0 HB2 ARG A 121 8.197 21.602 -0.923 1.00 0.00 H new ATOM 0 HB3 ARG A 121 9.136 22.866 -1.692 1.00 0.00 H new ATOM 0 HG2 ARG A 121 10.538 20.998 -1.907 1.00 0.00 H new ATOM 0 HG3 ARG A 121 11.203 21.803 -0.500 1.00 0.00 H new ATOM 0 HD2 ARG A 121 9.267 19.446 -0.391 1.00 0.00 H new ATOM 0 HD3 ARG A 121 11.007 19.311 -0.236 1.00 0.00 H new ATOM 0 HE ARG A 121 10.540 21.013 1.790 1.00 0.00 H new ATOM 0 HH11 ARG A 121 8.570 18.208 0.840 1.00 0.00 H new ATOM 0 HH12 ARG A 121 8.089 17.854 2.502 1.00 0.00 H new ATOM 0 HH21 ARG A 121 9.949 20.493 3.901 1.00 0.00 H new ATOM 0 HH22 ARG A 121 8.863 19.136 4.217 1.00 0.00 H new ATOM 562 N ASP A 122 9.923 25.126 -0.471 1.00 0.00 N ATOM 563 CA ASP A 122 10.667 26.409 -0.511 1.00 0.00 C ATOM 564 C ASP A 122 12.149 26.267 -0.947 1.00 0.00 C ATOM 565 O ASP A 122 12.970 25.725 -0.205 1.00 0.00 O ATOM 566 CB ASP A 122 10.568 27.180 0.846 1.00 0.00 C ATOM 567 CG ASP A 122 9.141 27.674 1.175 1.00 0.00 C ATOM 568 OD1 ASP A 122 8.864 28.884 1.000 1.00 0.00 O ATOM 569 OD2 ASP A 122 8.290 26.854 1.604 1.00 0.00 O ATOM 0 H ASP A 122 9.268 25.029 -1.246 1.00 0.00 H new ATOM 0 HA ASP A 122 10.173 26.995 -1.287 1.00 0.00 H new ATOM 0 HB2 ASP A 122 10.912 26.529 1.650 1.00 0.00 H new ATOM 0 HB3 ASP A 122 11.242 28.036 0.818 1.00 0.00 H new ATOM 574 N HIS A 123 12.440 26.725 -2.189 1.00 0.00 N ATOM 575 CA HIS A 123 13.792 27.138 -2.656 1.00 0.00 C ATOM 576 C HIS A 123 14.657 25.962 -3.154 1.00 0.00 C ATOM 577 O HIS A 123 14.913 25.856 -4.361 1.00 0.00 O ATOM 578 CB HIS A 123 14.548 27.998 -1.584 1.00 0.00 C ATOM 579 CG HIS A 123 15.904 28.522 -2.021 1.00 0.00 C ATOM 580 ND1 HIS A 123 16.083 29.674 -2.757 1.00 0.00 N ATOM 581 CD2 HIS A 123 17.158 28.021 -1.809 1.00 0.00 C ATOM 582 CE1 HIS A 123 17.396 29.835 -2.967 1.00 0.00 C ATOM 583 NE2 HIS A 123 18.094 28.859 -2.411 1.00 0.00 N ATOM 0 H HIS A 123 11.727 26.821 -2.912 1.00 0.00 H new ATOM 0 HA HIS A 123 13.618 27.772 -3.526 1.00 0.00 H new ATOM 0 HB2 HIS A 123 13.919 28.845 -1.311 1.00 0.00 H new ATOM 0 HB3 HIS A 123 14.681 27.396 -0.685 1.00 0.00 H new ATOM 0 HD2 HIS A 123 17.387 27.119 -1.262 1.00 0.00 H new ATOM 0 HE1 HIS A 123 17.829 30.656 -3.519 1.00 0.00 H new ATOM 0 HE2 HIS A 123 19.107 28.744 -2.421 1.00 0.00 H new ATOM 591 N ALA A 124 15.112 25.095 -2.229 1.00 0.00 N ATOM 592 CA ALA A 124 16.117 24.051 -2.530 1.00 0.00 C ATOM 593 C ALA A 124 15.505 22.859 -3.304 1.00 0.00 C ATOM 594 O ALA A 124 15.213 21.796 -2.736 1.00 0.00 O ATOM 595 CB ALA A 124 16.809 23.602 -1.237 1.00 0.00 C ATOM 0 H ALA A 124 14.798 25.096 -1.259 1.00 0.00 H new ATOM 0 HA ALA A 124 16.870 24.483 -3.190 1.00 0.00 H new ATOM 0 HB1 ALA A 124 17.547 22.834 -1.467 1.00 0.00 H new ATOM 0 HB2 ALA A 124 17.306 24.455 -0.775 1.00 0.00 H new ATOM 0 HB3 ALA A 124 16.067 23.198 -0.549 1.00 0.00 H new ATOM 601 N MET A 125 15.273 23.096 -4.609 1.00 0.00 N ATOM 602 CA MET A 125 14.685 22.124 -5.549 1.00 0.00 C ATOM 603 C MET A 125 15.625 22.008 -6.770 1.00 0.00 C ATOM 604 O MET A 125 15.770 22.984 -7.514 1.00 0.00 O ATOM 605 CB MET A 125 13.271 22.628 -6.019 1.00 0.00 C ATOM 606 CG MET A 125 12.372 23.186 -4.905 1.00 0.00 C ATOM 607 SD MET A 125 11.808 21.932 -3.738 1.00 0.00 S ATOM 608 CE MET A 125 10.450 21.193 -4.640 1.00 0.00 C ATOM 0 H MET A 125 15.494 23.989 -5.049 1.00 0.00 H new ATOM 0 HA MET A 125 14.569 21.154 -5.065 1.00 0.00 H new ATOM 0 HB2 MET A 125 13.411 23.403 -6.773 1.00 0.00 H new ATOM 0 HB3 MET A 125 12.751 21.802 -6.504 1.00 0.00 H new ATOM 0 HG2 MET A 125 12.917 23.957 -4.361 1.00 0.00 H new ATOM 0 HG3 MET A 125 11.504 23.667 -5.356 1.00 0.00 H new ATOM 0 HE1 MET A 125 9.538 21.263 -4.047 1.00 0.00 H new ATOM 0 HE2 MET A 125 10.310 21.720 -5.584 1.00 0.00 H new ATOM 0 HE3 MET A 125 10.673 20.145 -4.840 1.00 0.00 H new ATOM 618 N VAL A 126 16.279 20.845 -6.961 1.00 0.00 N ATOM 619 CA VAL A 126 17.204 20.599 -8.107 1.00 0.00 C ATOM 620 C VAL A 126 16.656 19.468 -9.017 1.00 0.00 C ATOM 621 O VAL A 126 15.944 18.588 -8.534 1.00 0.00 O ATOM 622 CB VAL A 126 18.662 20.243 -7.614 1.00 0.00 C ATOM 623 CG1 VAL A 126 19.266 21.392 -6.773 1.00 0.00 C ATOM 624 CG2 VAL A 126 18.695 18.908 -6.836 1.00 0.00 C ATOM 0 H VAL A 126 16.188 20.047 -6.333 1.00 0.00 H new ATOM 0 HA VAL A 126 17.262 21.522 -8.684 1.00 0.00 H new ATOM 0 HB VAL A 126 19.280 20.117 -8.503 1.00 0.00 H new ATOM 0 HG11 VAL A 126 20.270 21.117 -6.448 1.00 0.00 H new ATOM 0 HG12 VAL A 126 19.316 22.298 -7.377 1.00 0.00 H new ATOM 0 HG13 VAL A 126 18.639 21.572 -5.900 1.00 0.00 H new ATOM 0 HG21 VAL A 126 19.715 18.699 -6.514 1.00 0.00 H new ATOM 0 HG22 VAL A 126 18.047 18.980 -5.963 1.00 0.00 H new ATOM 0 HG23 VAL A 126 18.346 18.102 -7.482 1.00 0.00 H new ATOM 634 N PRO A 127 16.971 19.470 -10.355 1.00 0.00 N ATOM 635 CA PRO A 127 16.462 18.443 -11.302 1.00 0.00 C ATOM 636 C PRO A 127 17.242 17.099 -11.223 1.00 0.00 C ATOM 637 O PRO A 127 18.476 17.094 -11.119 1.00 0.00 O ATOM 638 CB PRO A 127 16.667 19.137 -12.673 1.00 0.00 C ATOM 639 CG PRO A 127 17.887 19.981 -12.487 1.00 0.00 C ATOM 640 CD PRO A 127 17.834 20.473 -11.056 1.00 0.00 C ATOM 0 HA PRO A 127 15.432 18.153 -11.094 1.00 0.00 H new ATOM 0 HB2 PRO A 127 16.807 18.407 -13.470 1.00 0.00 H new ATOM 0 HB3 PRO A 127 15.803 19.743 -12.944 1.00 0.00 H new ATOM 0 HG2 PRO A 127 18.793 19.403 -12.669 1.00 0.00 H new ATOM 0 HG3 PRO A 127 17.895 20.816 -13.188 1.00 0.00 H new ATOM 0 HD2 PRO A 127 18.829 20.520 -10.614 1.00 0.00 H new ATOM 0 HD3 PRO A 127 17.410 21.475 -10.995 1.00 0.00 H new ATOM 648 N LEU A 128 16.506 15.965 -11.265 1.00 0.00 N ATOM 649 CA LEU A 128 17.110 14.621 -11.385 1.00 0.00 C ATOM 650 C LEU A 128 17.669 14.441 -12.809 1.00 0.00 C ATOM 651 O LEU A 128 16.925 14.116 -13.746 1.00 0.00 O ATOM 652 CB LEU A 128 16.092 13.489 -11.059 1.00 0.00 C ATOM 653 CG LEU A 128 15.674 13.318 -9.570 1.00 0.00 C ATOM 654 CD1 LEU A 128 14.653 12.174 -9.410 1.00 0.00 C ATOM 655 CD2 LEU A 128 16.889 13.089 -8.655 1.00 0.00 C ATOM 0 H LEU A 128 15.487 15.956 -11.217 1.00 0.00 H new ATOM 0 HA LEU A 128 17.916 14.546 -10.655 1.00 0.00 H new ATOM 0 HB2 LEU A 128 15.190 13.666 -11.645 1.00 0.00 H new ATOM 0 HB3 LEU A 128 16.515 12.545 -11.402 1.00 0.00 H new ATOM 0 HG LEU A 128 15.201 14.250 -9.262 1.00 0.00 H new ATOM 0 HD11 LEU A 128 14.378 12.076 -8.360 1.00 0.00 H new ATOM 0 HD12 LEU A 128 13.763 12.396 -9.999 1.00 0.00 H new ATOM 0 HD13 LEU A 128 15.095 11.240 -9.758 1.00 0.00 H new ATOM 0 HD21 LEU A 128 16.552 12.975 -7.625 1.00 0.00 H new ATOM 0 HD22 LEU A 128 17.415 12.187 -8.967 1.00 0.00 H new ATOM 0 HD23 LEU A 128 17.562 13.943 -8.724 1.00 0.00 H new ATOM 667 N GLU A 129 18.978 14.678 -12.953 1.00 0.00 N ATOM 668 CA GLU A 129 19.668 14.668 -14.253 1.00 0.00 C ATOM 669 C GLU A 129 21.009 13.923 -14.093 1.00 0.00 C ATOM 670 O GLU A 129 22.078 14.364 -14.549 1.00 0.00 O ATOM 671 CB GLU A 129 19.822 16.134 -14.753 1.00 0.00 C ATOM 672 CG GLU A 129 20.313 16.292 -16.210 1.00 0.00 C ATOM 673 CD GLU A 129 20.362 17.761 -16.667 1.00 0.00 C ATOM 674 OE1 GLU A 129 21.351 18.458 -16.349 1.00 0.00 O ATOM 675 OE2 GLU A 129 19.400 18.234 -17.319 1.00 0.00 O ATOM 0 H GLU A 129 19.595 14.884 -12.167 1.00 0.00 H new ATOM 0 HA GLU A 129 19.097 14.136 -15.014 1.00 0.00 H new ATOM 0 HB2 GLU A 129 18.859 16.636 -14.656 1.00 0.00 H new ATOM 0 HB3 GLU A 129 20.519 16.653 -14.095 1.00 0.00 H new ATOM 0 HG2 GLU A 129 21.307 15.854 -16.303 1.00 0.00 H new ATOM 0 HG3 GLU A 129 19.654 15.732 -16.873 1.00 0.00 H new ATOM 682 N GLU A 130 20.926 12.761 -13.423 1.00 0.00 N ATOM 683 CA GLU A 130 22.062 11.854 -13.214 1.00 0.00 C ATOM 684 C GLU A 130 22.182 10.911 -14.440 1.00 0.00 C ATOM 685 CB GLU A 130 21.887 11.039 -11.890 1.00 0.00 C ATOM 686 CG GLU A 130 21.813 11.879 -10.585 1.00 0.00 C ATOM 687 CD GLU A 130 20.549 12.754 -10.461 1.00 0.00 C ATOM 688 OE1 GLU A 130 20.661 13.994 -10.305 1.00 0.00 O ATOM 689 OE2 GLU A 130 19.436 12.201 -10.546 1.00 0.00 O ATOM 0 H GLU A 130 20.058 12.424 -13.008 1.00 0.00 H new ATOM 0 HA GLU A 130 22.979 12.434 -13.116 1.00 0.00 H new ATOM 0 HB2 GLU A 130 20.977 10.444 -11.969 1.00 0.00 H new ATOM 0 HB3 GLU A 130 22.719 10.340 -11.803 1.00 0.00 H new ATOM 0 HG2 GLU A 130 21.858 11.204 -9.730 1.00 0.00 H new ATOM 0 HG3 GLU A 130 22.692 12.522 -10.531 1.00 0.00 H new TER 696 GLU A 130 HETATM 697 ZN ZN A 201 4.057 14.767 -8.125 1.00 0.00 ZN