USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=5 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 5:sc= 0.763 USER MOD Set 1.2: A 105 LYS NZ :NH3+ 175:sc= 1.3 (180deg=-0.0224) USER MOD Single : A 87 THR OG1 : rot 180:sc= 0 USER MOD Single : A 88 GLN : amide:sc= 0 X(o=0,f=-0.47) USER MOD Single : A 100 HIS : no HD1:sc= -0.379 X(o=-0.38,f=-0.014) USER MOD Single : A 108 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 116 GLN : amide:sc=-0.00995 X(o=-0.01,f=-0.18) 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 X(o=0,f=0) USER MOD Single : A 123 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 125 MET CE :methyl -169:sc= -0.0176 (180deg=-0.283) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 86 4.565 -5.407 -14.978 1.00 0.00 N ATOM 2 CA GLY A 86 6.010 -5.426 -15.276 1.00 0.00 C ATOM 3 C GLY A 86 6.627 -4.034 -15.441 1.00 0.00 C ATOM 4 O GLY A 86 7.256 -3.733 -16.466 1.00 0.00 O ATOM 0 HA2 GLY A 86 6.530 -5.950 -14.474 1.00 0.00 H new ATOM 0 HA3 GLY A 86 6.175 -5.997 -16.190 1.00 0.00 H new ATOM 8 N THR A 87 6.440 -3.189 -14.419 1.00 0.00 N ATOM 9 CA THR A 87 7.030 -1.850 -14.334 1.00 0.00 C ATOM 10 C THR A 87 7.319 -1.540 -12.853 1.00 0.00 C ATOM 11 O THR A 87 6.538 -1.914 -11.968 1.00 0.00 O ATOM 12 CB THR A 87 6.104 -0.746 -14.966 1.00 0.00 C ATOM 13 OG1 THR A 87 6.677 0.563 -14.777 1.00 0.00 O ATOM 14 CG2 THR A 87 4.672 -0.772 -14.394 1.00 0.00 C ATOM 0 H THR A 87 5.862 -3.424 -13.612 1.00 0.00 H new ATOM 0 HA THR A 87 7.954 -1.838 -14.911 1.00 0.00 H new ATOM 0 HB THR A 87 6.036 -0.969 -16.031 1.00 0.00 H new ATOM 0 HG1 THR A 87 6.090 1.238 -15.177 1.00 0.00 H new ATOM 0 HG21 THR A 87 4.078 0.010 -14.866 1.00 0.00 H new ATOM 0 HG22 THR A 87 4.218 -1.743 -14.594 1.00 0.00 H new ATOM 0 HG23 THR A 87 4.707 -0.602 -13.318 1.00 0.00 H new ATOM 22 N GLN A 88 8.477 -0.916 -12.590 1.00 0.00 N ATOM 23 CA GLN A 88 8.919 -0.513 -11.235 1.00 0.00 C ATOM 24 C GLN A 88 9.639 0.848 -11.287 1.00 0.00 C ATOM 25 O GLN A 88 10.263 1.259 -10.301 1.00 0.00 O ATOM 26 CB GLN A 88 9.846 -1.609 -10.615 1.00 0.00 C ATOM 27 CG GLN A 88 9.106 -2.877 -10.123 1.00 0.00 C ATOM 28 CD GLN A 88 10.044 -3.970 -9.606 1.00 0.00 C ATOM 29 OE1 GLN A 88 11.174 -4.120 -10.075 1.00 0.00 O ATOM 30 NE2 GLN A 88 9.588 -4.742 -8.639 1.00 0.00 N ATOM 0 H GLN A 88 9.147 -0.671 -13.319 1.00 0.00 H new ATOM 0 HA GLN A 88 8.040 -0.410 -10.598 1.00 0.00 H new ATOM 0 HB2 GLN A 88 10.587 -1.902 -11.359 1.00 0.00 H new ATOM 0 HB3 GLN A 88 10.390 -1.174 -9.777 1.00 0.00 H new ATOM 0 HG2 GLN A 88 8.413 -2.598 -9.329 1.00 0.00 H new ATOM 0 HG3 GLN A 88 8.508 -3.279 -10.941 1.00 0.00 H new ATOM 0 HE21 GLN A 88 8.649 -4.595 -8.269 1.00 0.00 H new ATOM 0 HE22 GLN A 88 10.175 -5.486 -8.261 1.00 0.00 H new ATOM 39 N GLY A 89 9.517 1.548 -12.438 1.00 0.00 N ATOM 40 CA GLY A 89 10.133 2.863 -12.626 1.00 0.00 C ATOM 41 C GLY A 89 9.643 3.873 -11.591 1.00 0.00 C ATOM 42 O GLY A 89 8.427 3.989 -11.381 1.00 0.00 O ATOM 0 H GLY A 89 8.994 1.215 -13.248 1.00 0.00 H new ATOM 0 HA2 GLY A 89 11.217 2.770 -12.558 1.00 0.00 H new ATOM 0 HA3 GLY A 89 9.907 3.230 -13.627 1.00 0.00 H new ATOM 46 N GLU A 90 10.587 4.569 -10.922 1.00 0.00 N ATOM 47 CA GLU A 90 10.280 5.484 -9.814 1.00 0.00 C ATOM 48 C GLU A 90 9.551 6.735 -10.332 1.00 0.00 C ATOM 49 O GLU A 90 10.165 7.694 -10.816 1.00 0.00 O ATOM 50 CB GLU A 90 11.568 5.833 -9.018 1.00 0.00 C ATOM 51 CG GLU A 90 12.225 4.610 -8.334 1.00 0.00 C ATOM 52 CD GLU A 90 13.324 4.993 -7.332 1.00 0.00 C ATOM 53 OE1 GLU A 90 14.525 4.961 -7.688 1.00 0.00 O ATOM 54 OE2 GLU A 90 12.988 5.328 -6.177 1.00 0.00 O ATOM 0 H GLU A 90 11.582 4.509 -11.139 1.00 0.00 H new ATOM 0 HA GLU A 90 9.604 4.986 -9.120 1.00 0.00 H new ATOM 0 HB2 GLU A 90 12.290 6.292 -9.694 1.00 0.00 H new ATOM 0 HB3 GLU A 90 11.325 6.576 -8.259 1.00 0.00 H new ATOM 0 HG2 GLU A 90 11.457 4.035 -7.818 1.00 0.00 H new ATOM 0 HG3 GLU A 90 12.650 3.960 -9.098 1.00 0.00 H new ATOM 61 N ARG A 91 8.219 6.644 -10.281 1.00 0.00 N ATOM 62 CA ARG A 91 7.283 7.698 -10.673 1.00 0.00 C ATOM 63 C ARG A 91 6.636 8.291 -9.416 1.00 0.00 C ATOM 64 O ARG A 91 6.539 7.610 -8.387 1.00 0.00 O ATOM 65 CB ARG A 91 6.182 7.096 -11.591 1.00 0.00 C ATOM 66 CG ARG A 91 6.712 6.436 -12.885 1.00 0.00 C ATOM 67 CD ARG A 91 5.593 5.815 -13.739 1.00 0.00 C ATOM 68 NE ARG A 91 4.806 4.818 -12.979 1.00 0.00 N ATOM 69 CZ ARG A 91 4.165 3.768 -13.503 1.00 0.00 C ATOM 70 NH1 ARG A 91 4.266 3.491 -14.791 1.00 0.00 N ATOM 71 NH2 ARG A 91 3.435 2.990 -12.722 1.00 0.00 N ATOM 0 H ARG A 91 7.747 5.802 -9.953 1.00 0.00 H new ATOM 0 HA ARG A 91 7.816 8.481 -11.213 1.00 0.00 H new ATOM 0 HB2 ARG A 91 5.621 6.354 -11.024 1.00 0.00 H new ATOM 0 HB3 ARG A 91 5.482 7.886 -11.862 1.00 0.00 H new ATOM 0 HG2 ARG A 91 7.243 7.182 -13.477 1.00 0.00 H new ATOM 0 HG3 ARG A 91 7.435 5.663 -12.624 1.00 0.00 H new ATOM 0 HD2 ARG A 91 4.931 6.603 -14.098 1.00 0.00 H new ATOM 0 HD3 ARG A 91 6.029 5.340 -14.618 1.00 0.00 H new ATOM 0 HE ARG A 91 4.748 4.943 -11.968 1.00 0.00 H new ATOM 0 HH11 ARG A 91 4.837 4.081 -15.396 1.00 0.00 H new ATOM 0 HH12 ARG A 91 3.773 2.687 -15.180 1.00 0.00 H new ATOM 0 HH21 ARG A 91 3.363 3.192 -11.725 1.00 0.00 H new ATOM 0 HH22 ARG A 91 2.944 2.188 -13.117 1.00 0.00 H new ATOM 85 N CYS A 92 6.209 9.566 -9.494 1.00 0.00 N ATOM 86 CA CYS A 92 5.451 10.217 -8.410 1.00 0.00 C ATOM 87 C CYS A 92 4.131 9.455 -8.206 1.00 0.00 C ATOM 88 O CYS A 92 3.205 9.613 -8.998 1.00 0.00 O ATOM 89 CB CYS A 92 5.167 11.705 -8.732 1.00 0.00 C ATOM 90 SG CYS A 92 4.756 12.714 -7.272 1.00 0.00 S ATOM 0 H CYS A 92 6.378 10.167 -10.301 1.00 0.00 H new ATOM 0 HA CYS A 92 6.045 10.190 -7.497 1.00 0.00 H new ATOM 0 HB2 CYS A 92 6.041 12.133 -9.222 1.00 0.00 H new ATOM 0 HB3 CYS A 92 4.343 11.761 -9.443 1.00 0.00 H new ATOM 95 N ALA A 93 4.080 8.624 -7.151 1.00 0.00 N ATOM 96 CA ALA A 93 2.980 7.666 -6.896 1.00 0.00 C ATOM 97 C ALA A 93 1.616 8.354 -6.652 1.00 0.00 C ATOM 98 O ALA A 93 0.563 7.722 -6.783 1.00 0.00 O ATOM 99 CB ALA A 93 3.356 6.770 -5.703 1.00 0.00 C ATOM 0 H ALA A 93 4.810 8.595 -6.439 1.00 0.00 H new ATOM 0 HA ALA A 93 2.855 7.064 -7.796 1.00 0.00 H new ATOM 0 HB1 ALA A 93 2.549 6.063 -5.511 1.00 0.00 H new ATOM 0 HB2 ALA A 93 4.271 6.224 -5.932 1.00 0.00 H new ATOM 0 HB3 ALA A 93 3.515 7.388 -4.819 1.00 0.00 H new ATOM 105 N VAL A 94 1.659 9.652 -6.296 1.00 0.00 N ATOM 106 CA VAL A 94 0.457 10.451 -5.987 1.00 0.00 C ATOM 107 C VAL A 94 -0.418 10.652 -7.247 1.00 0.00 C ATOM 108 O VAL A 94 -1.651 10.574 -7.185 1.00 0.00 O ATOM 109 CB VAL A 94 0.837 11.857 -5.378 1.00 0.00 C ATOM 110 CG1 VAL A 94 -0.412 12.606 -4.848 1.00 0.00 C ATOM 111 CG2 VAL A 94 1.920 11.722 -4.279 1.00 0.00 C ATOM 0 H VAL A 94 2.530 10.177 -6.214 1.00 0.00 H new ATOM 0 HA VAL A 94 -0.113 9.893 -5.244 1.00 0.00 H new ATOM 0 HB VAL A 94 1.258 12.456 -6.185 1.00 0.00 H new ATOM 0 HG11 VAL A 94 -0.111 13.569 -4.436 1.00 0.00 H new ATOM 0 HG12 VAL A 94 -1.115 12.764 -5.665 1.00 0.00 H new ATOM 0 HG13 VAL A 94 -0.889 12.012 -4.069 1.00 0.00 H new ATOM 0 HG21 VAL A 94 2.159 12.708 -3.881 1.00 0.00 H new ATOM 0 HG22 VAL A 94 1.546 11.087 -3.476 1.00 0.00 H new ATOM 0 HG23 VAL A 94 2.818 11.276 -4.706 1.00 0.00 H new ATOM 121 N HIS A 95 0.239 10.906 -8.395 1.00 0.00 N ATOM 122 CA HIS A 95 -0.452 11.173 -9.687 1.00 0.00 C ATOM 123 C HIS A 95 -0.357 9.923 -10.587 1.00 0.00 C ATOM 124 O HIS A 95 -1.301 9.573 -11.301 1.00 0.00 O ATOM 125 CB HIS A 95 0.186 12.392 -10.435 1.00 0.00 C ATOM 126 CG HIS A 95 0.813 13.440 -9.558 1.00 0.00 C ATOM 127 ND1 HIS A 95 0.252 13.950 -8.414 1.00 0.00 N ATOM 128 CD2 HIS A 95 2.042 13.987 -9.643 1.00 0.00 C ATOM 129 CE1 HIS A 95 1.155 14.764 -7.857 1.00 0.00 C ATOM 130 NE2 HIS A 95 2.274 14.811 -8.562 1.00 0.00 N ATOM 0 H HIS A 95 1.256 10.934 -8.461 1.00 0.00 H new ATOM 0 HA HIS A 95 -1.494 11.409 -9.471 1.00 0.00 H new ATOM 0 HB2 HIS A 95 0.945 12.017 -11.121 1.00 0.00 H new ATOM 0 HB3 HIS A 95 -0.585 12.866 -11.042 1.00 0.00 H new ATOM 0 HD1 HIS A 95 -0.681 13.746 -8.055 1.00 0.00 H new ATOM 0 HD2 HIS A 95 2.744 13.806 -10.443 1.00 0.00 H new ATOM 0 HE1 HIS A 95 0.991 15.316 -6.943 1.00 0.00 H new ATOM 138 N GLY A 96 0.816 9.270 -10.523 1.00 0.00 N ATOM 139 CA GLY A 96 1.145 8.108 -11.352 1.00 0.00 C ATOM 140 C GLY A 96 1.921 8.492 -12.607 1.00 0.00 C ATOM 141 O GLY A 96 1.717 7.907 -13.674 1.00 0.00 O ATOM 0 H GLY A 96 1.566 9.540 -9.887 1.00 0.00 H new ATOM 0 HA2 GLY A 96 1.733 7.402 -10.766 1.00 0.00 H new ATOM 0 HA3 GLY A 96 0.226 7.597 -11.638 1.00 0.00 H new ATOM 145 N GLU A 97 2.821 9.487 -12.480 1.00 0.00 N ATOM 146 CA GLU A 97 3.617 10.020 -13.608 1.00 0.00 C ATOM 147 C GLU A 97 5.094 10.122 -13.205 1.00 0.00 C ATOM 148 O GLU A 97 5.398 10.265 -12.020 1.00 0.00 O ATOM 149 CB GLU A 97 3.030 11.391 -14.076 1.00 0.00 C ATOM 150 CG GLU A 97 2.954 12.526 -13.013 1.00 0.00 C ATOM 151 CD GLU A 97 4.292 13.237 -12.726 1.00 0.00 C ATOM 152 OE1 GLU A 97 4.931 13.720 -13.689 1.00 0.00 O ATOM 153 OE2 GLU A 97 4.711 13.318 -11.550 1.00 0.00 O ATOM 0 H GLU A 97 3.018 9.946 -11.591 1.00 0.00 H new ATOM 0 HA GLU A 97 3.559 9.338 -14.456 1.00 0.00 H new ATOM 0 HB2 GLU A 97 3.631 11.749 -14.912 1.00 0.00 H new ATOM 0 HB3 GLU A 97 2.024 11.216 -14.458 1.00 0.00 H new ATOM 0 HG2 GLU A 97 2.229 13.268 -13.347 1.00 0.00 H new ATOM 0 HG3 GLU A 97 2.575 12.106 -12.081 1.00 0.00 H new ATOM 160 N ARG A 98 6.006 10.055 -14.198 1.00 0.00 N ATOM 161 CA ARG A 98 7.464 10.001 -13.969 1.00 0.00 C ATOM 162 C ARG A 98 7.976 11.312 -13.347 1.00 0.00 C ATOM 163 O ARG A 98 7.636 12.401 -13.808 1.00 0.00 O ATOM 164 CB ARG A 98 8.204 9.692 -15.299 1.00 0.00 C ATOM 165 CG ARG A 98 9.712 9.371 -15.141 1.00 0.00 C ATOM 166 CD ARG A 98 10.365 8.917 -16.464 1.00 0.00 C ATOM 167 NE ARG A 98 10.351 9.976 -17.499 1.00 0.00 N ATOM 168 CZ ARG A 98 9.830 9.869 -18.739 1.00 0.00 C ATOM 169 NH1 ARG A 98 9.190 8.773 -19.121 1.00 0.00 N ATOM 170 NH2 ARG A 98 9.945 10.876 -19.585 1.00 0.00 N ATOM 0 H ARG A 98 5.750 10.037 -15.185 1.00 0.00 H new ATOM 0 HA ARG A 98 7.671 9.198 -13.262 1.00 0.00 H new ATOM 0 HB2 ARG A 98 7.715 8.847 -15.783 1.00 0.00 H new ATOM 0 HB3 ARG A 98 8.096 10.547 -15.966 1.00 0.00 H new ATOM 0 HG2 ARG A 98 10.231 10.255 -14.769 1.00 0.00 H new ATOM 0 HG3 ARG A 98 9.837 8.589 -14.392 1.00 0.00 H new ATOM 0 HD2 ARG A 98 11.395 8.616 -16.272 1.00 0.00 H new ATOM 0 HD3 ARG A 98 9.841 8.039 -16.841 1.00 0.00 H new ATOM 0 HE ARG A 98 10.775 10.870 -17.251 1.00 0.00 H new ATOM 0 HH11 ARG A 98 9.085 7.992 -18.473 1.00 0.00 H new ATOM 0 HH12 ARG A 98 8.803 8.711 -20.063 1.00 0.00 H new ATOM 0 HH21 ARG A 98 10.426 11.729 -19.300 1.00 0.00 H new ATOM 0 HH22 ARG A 98 9.553 10.801 -20.524 1.00 0.00 H new ATOM 184 N LEU A 99 8.802 11.185 -12.299 1.00 0.00 N ATOM 185 CA LEU A 99 9.289 12.322 -11.509 1.00 0.00 C ATOM 186 C LEU A 99 10.698 12.711 -11.963 1.00 0.00 C ATOM 187 O LEU A 99 11.467 11.841 -12.388 1.00 0.00 O ATOM 188 CB LEU A 99 9.240 11.961 -9.984 1.00 0.00 C ATOM 189 CG LEU A 99 10.104 10.744 -9.459 1.00 0.00 C ATOM 190 CD1 LEU A 99 11.604 11.094 -9.259 1.00 0.00 C ATOM 191 CD2 LEU A 99 9.524 10.160 -8.151 1.00 0.00 C ATOM 0 H LEU A 99 9.153 10.284 -11.974 1.00 0.00 H new ATOM 0 HA LEU A 99 8.646 13.188 -11.668 1.00 0.00 H new ATOM 0 HB2 LEU A 99 9.544 12.846 -9.426 1.00 0.00 H new ATOM 0 HB3 LEU A 99 8.200 11.763 -9.725 1.00 0.00 H new ATOM 0 HG LEU A 99 10.050 9.991 -10.245 1.00 0.00 H new ATOM 0 HD11 LEU A 99 12.138 10.215 -8.898 1.00 0.00 H new ATOM 0 HD12 LEU A 99 12.033 11.414 -10.209 1.00 0.00 H new ATOM 0 HD13 LEU A 99 11.696 11.899 -8.530 1.00 0.00 H new ATOM 0 HD21 LEU A 99 10.142 9.326 -7.819 1.00 0.00 H new ATOM 0 HD22 LEU A 99 9.513 10.932 -7.382 1.00 0.00 H new ATOM 0 HD23 LEU A 99 8.507 9.810 -8.328 1.00 0.00 H new ATOM 203 N HIS A 100 11.012 14.018 -11.906 1.00 0.00 N ATOM 204 CA HIS A 100 12.395 14.523 -11.979 1.00 0.00 C ATOM 205 C HIS A 100 12.520 15.774 -11.094 1.00 0.00 C ATOM 206 O HIS A 100 12.205 16.895 -11.519 1.00 0.00 O ATOM 207 CB HIS A 100 12.794 14.850 -13.444 1.00 0.00 C ATOM 208 CG HIS A 100 13.048 13.642 -14.296 1.00 0.00 C ATOM 209 ND1 HIS A 100 12.226 13.238 -15.321 1.00 0.00 N ATOM 210 CD2 HIS A 100 14.049 12.726 -14.235 1.00 0.00 C ATOM 211 CE1 HIS A 100 12.734 12.114 -15.833 1.00 0.00 C ATOM 212 NE2 HIS A 100 13.839 11.762 -15.212 1.00 0.00 N ATOM 0 H HIS A 100 10.313 14.754 -11.808 1.00 0.00 H new ATOM 0 HA HIS A 100 13.075 13.751 -11.619 1.00 0.00 H new ATOM 0 HB2 HIS A 100 12.002 15.443 -13.901 1.00 0.00 H new ATOM 0 HB3 HIS A 100 13.691 15.469 -13.435 1.00 0.00 H new ATOM 0 HD2 HIS A 100 14.875 12.744 -13.539 1.00 0.00 H new ATOM 0 HE1 HIS A 100 12.294 11.564 -16.652 1.00 0.00 H new ATOM 0 HE2 HIS A 100 14.422 10.948 -15.408 1.00 0.00 H new ATOM 220 N LEU A 101 12.939 15.533 -9.841 1.00 0.00 N ATOM 221 CA LEU A 101 13.273 16.567 -8.846 1.00 0.00 C ATOM 222 C LEU A 101 13.907 15.831 -7.645 1.00 0.00 C ATOM 223 O LEU A 101 13.446 14.750 -7.285 1.00 0.00 O ATOM 224 CB LEU A 101 11.985 17.383 -8.437 1.00 0.00 C ATOM 225 CG LEU A 101 12.166 18.742 -7.678 1.00 0.00 C ATOM 226 CD1 LEU A 101 12.582 18.558 -6.207 1.00 0.00 C ATOM 227 CD2 LEU A 101 13.138 19.674 -8.436 1.00 0.00 C ATOM 0 H LEU A 101 13.058 14.586 -9.481 1.00 0.00 H new ATOM 0 HA LEU A 101 13.974 17.300 -9.246 1.00 0.00 H new ATOM 0 HB2 LEU A 101 11.419 17.585 -9.346 1.00 0.00 H new ATOM 0 HB3 LEU A 101 11.367 16.736 -7.814 1.00 0.00 H new ATOM 0 HG LEU A 101 11.187 19.221 -7.654 1.00 0.00 H new ATOM 0 HD11 LEU A 101 12.692 19.534 -5.735 1.00 0.00 H new ATOM 0 HD12 LEU A 101 11.818 17.985 -5.682 1.00 0.00 H new ATOM 0 HD13 LEU A 101 13.531 18.024 -6.161 1.00 0.00 H new ATOM 0 HD21 LEU A 101 13.246 20.610 -7.888 1.00 0.00 H new ATOM 0 HD22 LEU A 101 14.111 19.191 -8.524 1.00 0.00 H new ATOM 0 HD23 LEU A 101 12.743 19.879 -9.431 1.00 0.00 H new ATOM 239 N PHE A 102 14.963 16.386 -7.060 1.00 0.00 N ATOM 240 CA PHE A 102 15.575 15.865 -5.823 1.00 0.00 C ATOM 241 C PHE A 102 15.639 17.000 -4.800 1.00 0.00 C ATOM 242 O PHE A 102 16.320 17.997 -5.022 1.00 0.00 O ATOM 243 CB PHE A 102 16.991 15.300 -6.094 1.00 0.00 C ATOM 244 CG PHE A 102 17.672 14.703 -4.856 1.00 0.00 C ATOM 245 CD1 PHE A 102 17.293 13.450 -4.366 1.00 0.00 C ATOM 246 CD2 PHE A 102 18.680 15.395 -4.176 1.00 0.00 C ATOM 247 CE1 PHE A 102 17.904 12.909 -3.245 1.00 0.00 C ATOM 248 CE2 PHE A 102 19.286 14.852 -3.059 1.00 0.00 C ATOM 249 CZ PHE A 102 18.900 13.612 -2.593 1.00 0.00 C ATOM 0 H PHE A 102 15.429 17.216 -7.426 1.00 0.00 H new ATOM 0 HA PHE A 102 14.968 15.046 -5.437 1.00 0.00 H new ATOM 0 HB2 PHE A 102 16.923 14.532 -6.865 1.00 0.00 H new ATOM 0 HB3 PHE A 102 17.619 16.097 -6.493 1.00 0.00 H new ATOM 0 HD1 PHE A 102 16.514 12.896 -4.867 1.00 0.00 H new ATOM 0 HD2 PHE A 102 18.989 16.368 -4.529 1.00 0.00 H new ATOM 0 HE1 PHE A 102 17.602 11.938 -2.881 1.00 0.00 H new ATOM 0 HE2 PHE A 102 20.064 15.400 -2.549 1.00 0.00 H new ATOM 0 HZ PHE A 102 19.376 13.191 -1.720 1.00 0.00 H new ATOM 259 N CYS A 103 14.914 16.849 -3.689 1.00 0.00 N ATOM 260 CA CYS A 103 14.864 17.866 -2.643 1.00 0.00 C ATOM 261 C CYS A 103 16.063 17.680 -1.701 1.00 0.00 C ATOM 262 O CYS A 103 16.294 16.576 -1.211 1.00 0.00 O ATOM 263 CB CYS A 103 13.525 17.797 -1.888 1.00 0.00 C ATOM 264 SG CYS A 103 13.246 19.185 -0.767 1.00 0.00 S ATOM 0 H CYS A 103 14.349 16.023 -3.492 1.00 0.00 H new ATOM 0 HA CYS A 103 14.928 18.859 -3.089 1.00 0.00 H new ATOM 0 HB2 CYS A 103 12.712 17.759 -2.613 1.00 0.00 H new ATOM 0 HB3 CYS A 103 13.488 16.869 -1.318 1.00 0.00 H new ATOM 0 HG CYS A 103 14.209 20.048 -0.897 1.00 0.00 H new ATOM 270 N GLU A 104 16.828 18.764 -1.489 1.00 0.00 N ATOM 271 CA GLU A 104 18.075 18.747 -0.698 1.00 0.00 C ATOM 272 C GLU A 104 17.773 18.585 0.806 1.00 0.00 C ATOM 273 O GLU A 104 18.407 17.771 1.494 1.00 0.00 O ATOM 274 CB GLU A 104 18.875 20.054 -0.961 1.00 0.00 C ATOM 275 CG GLU A 104 19.240 20.283 -2.446 1.00 0.00 C ATOM 276 CD GLU A 104 19.851 21.672 -2.713 1.00 0.00 C ATOM 277 OE1 GLU A 104 21.043 21.882 -2.421 1.00 0.00 O ATOM 278 OE2 GLU A 104 19.136 22.574 -3.210 1.00 0.00 O ATOM 0 H GLU A 104 16.599 19.685 -1.864 1.00 0.00 H new ATOM 0 HA GLU A 104 18.676 17.892 -1.007 1.00 0.00 H new ATOM 0 HB2 GLU A 104 18.290 20.903 -0.607 1.00 0.00 H new ATOM 0 HB3 GLU A 104 19.792 20.031 -0.372 1.00 0.00 H new ATOM 0 HG2 GLU A 104 19.946 19.515 -2.762 1.00 0.00 H new ATOM 0 HG3 GLU A 104 18.345 20.163 -3.056 1.00 0.00 H new ATOM 285 N LYS A 105 16.782 19.360 1.301 1.00 0.00 N ATOM 286 CA LYS A 105 16.381 19.346 2.729 1.00 0.00 C ATOM 287 C LYS A 105 15.686 18.018 3.103 1.00 0.00 C ATOM 288 O LYS A 105 15.792 17.538 4.235 1.00 0.00 O ATOM 289 CB LYS A 105 15.425 20.541 3.039 1.00 0.00 C ATOM 290 CG LYS A 105 14.018 20.428 2.400 1.00 0.00 C ATOM 291 CD LYS A 105 13.059 21.574 2.796 1.00 0.00 C ATOM 292 CE LYS A 105 11.593 21.267 2.425 1.00 0.00 C ATOM 293 NZ LYS A 105 11.424 20.954 0.983 1.00 0.00 N ATOM 0 H LYS A 105 16.241 20.008 0.729 1.00 0.00 H new ATOM 0 HA LYS A 105 17.287 19.443 3.327 1.00 0.00 H new ATOM 0 HB2 LYS A 105 15.312 20.627 4.120 1.00 0.00 H new ATOM 0 HB3 LYS A 105 15.893 21.462 2.693 1.00 0.00 H new ATOM 0 HG2 LYS A 105 14.122 20.412 1.315 1.00 0.00 H new ATOM 0 HG3 LYS A 105 13.572 19.477 2.691 1.00 0.00 H new ATOM 0 HD2 LYS A 105 13.130 21.750 3.869 1.00 0.00 H new ATOM 0 HD3 LYS A 105 13.372 22.493 2.301 1.00 0.00 H new ATOM 0 HE2 LYS A 105 11.240 20.425 3.020 1.00 0.00 H new ATOM 0 HE3 LYS A 105 10.970 22.123 2.683 1.00 0.00 H new ATOM 0 HZ1 LYS A 105 10.439 20.673 0.802 1.00 0.00 H new ATOM 0 HZ2 LYS A 105 11.654 21.795 0.416 1.00 0.00 H new ATOM 0 HZ3 LYS A 105 12.060 20.174 0.720 1.00 0.00 H new ATOM 307 N ASP A 106 14.978 17.447 2.122 1.00 0.00 N ATOM 308 CA ASP A 106 14.085 16.285 2.309 1.00 0.00 C ATOM 309 C ASP A 106 14.826 14.971 2.004 1.00 0.00 C ATOM 310 O ASP A 106 14.494 13.915 2.557 1.00 0.00 O ATOM 311 CB ASP A 106 12.859 16.486 1.379 1.00 0.00 C ATOM 312 CG ASP A 106 11.761 15.416 1.481 1.00 0.00 C ATOM 313 OD1 ASP A 106 11.333 15.102 2.611 1.00 0.00 O ATOM 314 OD2 ASP A 106 11.270 14.936 0.434 1.00 0.00 O ATOM 0 H ASP A 106 15.006 17.780 1.158 1.00 0.00 H new ATOM 0 HA ASP A 106 13.753 16.215 3.345 1.00 0.00 H new ATOM 0 HB2 ASP A 106 12.415 17.457 1.598 1.00 0.00 H new ATOM 0 HB3 ASP A 106 13.211 16.522 0.348 1.00 0.00 H new ATOM 319 N GLY A 107 15.845 15.071 1.123 1.00 0.00 N ATOM 320 CA GLY A 107 16.697 13.939 0.735 1.00 0.00 C ATOM 321 C GLY A 107 15.949 12.836 -0.001 1.00 0.00 C ATOM 322 O GLY A 107 16.255 11.646 0.156 1.00 0.00 O ATOM 0 H GLY A 107 16.096 15.946 0.662 1.00 0.00 H new ATOM 0 HA2 GLY A 107 17.505 14.304 0.101 1.00 0.00 H new ATOM 0 HA3 GLY A 107 17.158 13.519 1.629 1.00 0.00 H new ATOM 326 N LYS A 108 14.952 13.244 -0.802 1.00 0.00 N ATOM 327 CA LYS A 108 14.045 12.332 -1.528 1.00 0.00 C ATOM 328 C LYS A 108 13.768 12.876 -2.940 1.00 0.00 C ATOM 329 O LYS A 108 13.975 14.068 -3.210 1.00 0.00 O ATOM 330 CB LYS A 108 12.715 12.178 -0.740 1.00 0.00 C ATOM 331 CG LYS A 108 12.836 11.406 0.604 1.00 0.00 C ATOM 332 CD LYS A 108 11.659 11.679 1.568 1.00 0.00 C ATOM 333 CE LYS A 108 10.280 11.393 0.950 1.00 0.00 C ATOM 334 NZ LYS A 108 9.194 11.803 1.862 1.00 0.00 N ATOM 0 H LYS A 108 14.748 14.230 -0.968 1.00 0.00 H new ATOM 0 HA LYS A 108 14.518 11.354 -1.619 1.00 0.00 H new ATOM 0 HB2 LYS A 108 12.313 13.171 -0.537 1.00 0.00 H new ATOM 0 HB3 LYS A 108 11.992 11.664 -1.373 1.00 0.00 H new ATOM 0 HG2 LYS A 108 12.889 10.337 0.399 1.00 0.00 H new ATOM 0 HG3 LYS A 108 13.770 11.683 1.093 1.00 0.00 H new ATOM 0 HD2 LYS A 108 11.782 11.067 2.461 1.00 0.00 H new ATOM 0 HD3 LYS A 108 11.696 12.720 1.888 1.00 0.00 H new ATOM 0 HE2 LYS A 108 10.185 11.925 0.004 1.00 0.00 H new ATOM 0 HE3 LYS A 108 10.191 10.330 0.728 1.00 0.00 H new ATOM 0 HZ1 LYS A 108 8.275 11.599 1.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 108 9.274 11.277 2.755 1.00 0.00 H new ATOM 0 HZ3 LYS A 108 9.268 12.823 2.053 1.00 0.00 H new ATOM 348 N ALA A 109 13.278 11.994 -3.822 1.00 0.00 N ATOM 349 CA ALA A 109 13.036 12.304 -5.238 1.00 0.00 C ATOM 350 C ALA A 109 11.558 12.702 -5.469 1.00 0.00 C ATOM 351 O ALA A 109 10.669 11.845 -5.477 1.00 0.00 O ATOM 352 CB ALA A 109 13.452 11.096 -6.104 1.00 0.00 C ATOM 0 H ALA A 109 13.036 11.036 -3.570 1.00 0.00 H new ATOM 0 HA ALA A 109 13.642 13.161 -5.533 1.00 0.00 H new ATOM 0 HB1 ALA A 109 13.274 11.323 -7.155 1.00 0.00 H new ATOM 0 HB2 ALA A 109 14.511 10.887 -5.953 1.00 0.00 H new ATOM 0 HB3 ALA A 109 12.866 10.223 -5.817 1.00 0.00 H new ATOM 358 N LEU A 110 11.316 14.018 -5.609 1.00 0.00 N ATOM 359 CA LEU A 110 9.986 14.592 -5.914 1.00 0.00 C ATOM 360 C LEU A 110 9.797 14.739 -7.442 1.00 0.00 C ATOM 361 O LEU A 110 10.660 14.333 -8.223 1.00 0.00 O ATOM 362 CB LEU A 110 9.830 15.972 -5.213 1.00 0.00 C ATOM 363 CG LEU A 110 10.046 15.996 -3.659 1.00 0.00 C ATOM 364 CD1 LEU A 110 9.893 17.434 -3.103 1.00 0.00 C ATOM 365 CD2 LEU A 110 9.096 15.008 -2.932 1.00 0.00 C ATOM 0 H LEU A 110 12.046 14.724 -5.513 1.00 0.00 H new ATOM 0 HA LEU A 110 9.218 13.917 -5.537 1.00 0.00 H new ATOM 0 HB2 LEU A 110 10.537 16.667 -5.666 1.00 0.00 H new ATOM 0 HB3 LEU A 110 8.830 16.351 -5.424 1.00 0.00 H new ATOM 0 HG LEU A 110 11.066 15.664 -3.463 1.00 0.00 H new ATOM 0 HD11 LEU A 110 10.047 17.425 -2.024 1.00 0.00 H new ATOM 0 HD12 LEU A 110 10.632 18.085 -3.570 1.00 0.00 H new ATOM 0 HD13 LEU A 110 8.892 17.805 -3.324 1.00 0.00 H new ATOM 0 HD21 LEU A 110 9.276 15.054 -1.858 1.00 0.00 H new ATOM 0 HD22 LEU A 110 8.061 15.280 -3.138 1.00 0.00 H new ATOM 0 HD23 LEU A 110 9.283 13.995 -3.288 1.00 0.00 H new ATOM 377 N CYS A 111 8.653 15.316 -7.862 1.00 0.00 N ATOM 378 CA CYS A 111 8.378 15.632 -9.288 1.00 0.00 C ATOM 379 C CYS A 111 8.241 17.155 -9.479 1.00 0.00 C ATOM 380 O CYS A 111 8.196 17.901 -8.491 1.00 0.00 O ATOM 381 CB CYS A 111 7.078 14.940 -9.761 1.00 0.00 C ATOM 382 SG CYS A 111 5.556 15.852 -9.343 1.00 0.00 S ATOM 0 H CYS A 111 7.895 15.577 -7.231 1.00 0.00 H new ATOM 0 HA CYS A 111 9.214 15.263 -9.883 1.00 0.00 H new ATOM 0 HB2 CYS A 111 7.123 14.805 -10.842 1.00 0.00 H new ATOM 0 HB3 CYS A 111 7.026 13.945 -9.318 1.00 0.00 H new ATOM 387 N TRP A 112 8.136 17.593 -10.756 1.00 0.00 N ATOM 388 CA TRP A 112 7.910 19.009 -11.128 1.00 0.00 C ATOM 389 C TRP A 112 6.594 19.557 -10.528 1.00 0.00 C ATOM 390 O TRP A 112 6.586 20.652 -9.957 1.00 0.00 O ATOM 391 CB TRP A 112 7.907 19.163 -12.684 1.00 0.00 C ATOM 392 CG TRP A 112 7.298 20.461 -13.198 1.00 0.00 C ATOM 393 CD1 TRP A 112 7.787 21.730 -13.035 1.00 0.00 C ATOM 394 CD2 TRP A 112 6.072 20.606 -13.941 1.00 0.00 C ATOM 395 NE1 TRP A 112 6.936 22.640 -13.603 1.00 0.00 N ATOM 396 CE2 TRP A 112 5.885 21.976 -14.179 1.00 0.00 C ATOM 397 CE3 TRP A 112 5.117 19.707 -14.414 1.00 0.00 C ATOM 398 CZ2 TRP A 112 4.787 22.471 -14.883 1.00 0.00 C ATOM 399 CZ3 TRP A 112 4.025 20.193 -15.114 1.00 0.00 C ATOM 400 CH2 TRP A 112 3.864 21.567 -15.337 1.00 0.00 C ATOM 0 H TRP A 112 8.206 16.970 -11.561 1.00 0.00 H new ATOM 0 HA TRP A 112 8.728 19.597 -10.712 1.00 0.00 H new ATOM 0 HB2 TRP A 112 8.934 19.093 -13.044 1.00 0.00 H new ATOM 0 HB3 TRP A 112 7.360 18.325 -13.117 1.00 0.00 H new ATOM 0 HD1 TRP A 112 8.710 21.977 -12.531 1.00 0.00 H new ATOM 0 HE1 TRP A 112 7.064 23.652 -13.598 1.00 0.00 H new ATOM 0 HE3 TRP A 112 5.227 18.647 -14.237 1.00 0.00 H new ATOM 0 HZ2 TRP A 112 4.669 23.529 -15.063 1.00 0.00 H new ATOM 0 HZ3 TRP A 112 3.286 19.502 -15.494 1.00 0.00 H new ATOM 0 HH2 TRP A 112 2.997 21.919 -15.876 1.00 0.00 H new ATOM 411 N VAL A 113 5.498 18.779 -10.667 1.00 0.00 N ATOM 412 CA VAL A 113 4.146 19.195 -10.211 1.00 0.00 C ATOM 413 C VAL A 113 4.151 19.518 -8.694 1.00 0.00 C ATOM 414 O VAL A 113 3.554 20.504 -8.265 1.00 0.00 O ATOM 415 CB VAL A 113 3.044 18.111 -10.539 1.00 0.00 C ATOM 416 CG1 VAL A 113 1.623 18.613 -10.170 1.00 0.00 C ATOM 417 CG2 VAL A 113 3.098 17.684 -12.027 1.00 0.00 C ATOM 0 H VAL A 113 5.521 17.853 -11.094 1.00 0.00 H new ATOM 0 HA VAL A 113 3.889 20.098 -10.764 1.00 0.00 H new ATOM 0 HB VAL A 113 3.263 17.237 -9.925 1.00 0.00 H new ATOM 0 HG11 VAL A 113 0.891 17.842 -10.409 1.00 0.00 H new ATOM 0 HG12 VAL A 113 1.581 18.835 -9.104 1.00 0.00 H new ATOM 0 HG13 VAL A 113 1.397 19.516 -10.737 1.00 0.00 H new ATOM 0 HG21 VAL A 113 2.327 16.938 -12.220 1.00 0.00 H new ATOM 0 HG22 VAL A 113 2.927 18.554 -12.662 1.00 0.00 H new ATOM 0 HG23 VAL A 113 4.077 17.260 -12.248 1.00 0.00 H new ATOM 427 N CYS A 114 4.885 18.697 -7.908 1.00 0.00 N ATOM 428 CA CYS A 114 5.018 18.884 -6.439 1.00 0.00 C ATOM 429 C CYS A 114 6.044 19.986 -6.096 1.00 0.00 C ATOM 430 O CYS A 114 5.944 20.616 -5.037 1.00 0.00 O ATOM 431 CB CYS A 114 5.392 17.564 -5.734 1.00 0.00 C ATOM 432 SG CYS A 114 4.104 16.276 -5.829 1.00 0.00 S ATOM 0 H CYS A 114 5.399 17.892 -8.267 1.00 0.00 H new ATOM 0 HA CYS A 114 4.043 19.204 -6.071 1.00 0.00 H new ATOM 0 HB2 CYS A 114 6.311 17.177 -6.175 1.00 0.00 H new ATOM 0 HB3 CYS A 114 5.605 17.773 -4.686 1.00 0.00 H new ATOM 437 N ALA A 115 7.025 20.208 -6.996 1.00 0.00 N ATOM 438 CA ALA A 115 8.048 21.263 -6.830 1.00 0.00 C ATOM 439 C ALA A 115 7.422 22.666 -6.944 1.00 0.00 C ATOM 440 O ALA A 115 7.821 23.591 -6.223 1.00 0.00 O ATOM 441 CB ALA A 115 9.171 21.089 -7.871 1.00 0.00 C ATOM 0 H ALA A 115 7.130 19.665 -7.853 1.00 0.00 H new ATOM 0 HA ALA A 115 8.476 21.165 -5.832 1.00 0.00 H new ATOM 0 HB1 ALA A 115 9.917 21.873 -7.736 1.00 0.00 H new ATOM 0 HB2 ALA A 115 9.641 20.114 -7.740 1.00 0.00 H new ATOM 0 HB3 ALA A 115 8.751 21.157 -8.874 1.00 0.00 H new ATOM 447 N GLN A 116 6.431 22.809 -7.853 1.00 0.00 N ATOM 448 CA GLN A 116 5.713 24.083 -8.074 1.00 0.00 C ATOM 449 C GLN A 116 4.279 24.038 -7.489 1.00 0.00 C ATOM 450 O GLN A 116 3.481 24.959 -7.739 1.00 0.00 O ATOM 451 CB GLN A 116 5.653 24.430 -9.584 1.00 0.00 C ATOM 452 CG GLN A 116 4.774 23.486 -10.441 1.00 0.00 C ATOM 453 CD GLN A 116 4.391 24.084 -11.796 1.00 0.00 C ATOM 454 OE1 GLN A 116 5.135 24.873 -12.383 1.00 0.00 O ATOM 455 NE2 GLN A 116 3.226 23.726 -12.296 1.00 0.00 N ATOM 0 H GLN A 116 6.108 22.048 -8.451 1.00 0.00 H new ATOM 0 HA GLN A 116 6.271 24.861 -7.553 1.00 0.00 H new ATOM 0 HB2 GLN A 116 5.278 25.448 -9.692 1.00 0.00 H new ATOM 0 HB3 GLN A 116 6.667 24.419 -9.984 1.00 0.00 H new ATOM 0 HG2 GLN A 116 5.308 22.550 -10.602 1.00 0.00 H new ATOM 0 HG3 GLN A 116 3.866 23.244 -9.888 1.00 0.00 H new ATOM 0 HE21 GLN A 116 2.632 23.071 -11.787 1.00 0.00 H new ATOM 0 HE22 GLN A 116 2.918 24.104 -13.192 1.00 0.00 H new ATOM 464 N SER A 117 3.955 22.969 -6.717 1.00 0.00 N ATOM 465 CA SER A 117 2.625 22.804 -6.080 1.00 0.00 C ATOM 466 C SER A 117 2.343 23.973 -5.131 1.00 0.00 C ATOM 467 O SER A 117 3.250 24.430 -4.453 1.00 0.00 O ATOM 468 CB SER A 117 2.546 21.466 -5.299 1.00 0.00 C ATOM 469 OG SER A 117 1.291 21.307 -4.649 1.00 0.00 O ATOM 0 H SER A 117 4.602 22.205 -6.521 1.00 0.00 H new ATOM 0 HA SER A 117 1.873 22.791 -6.869 1.00 0.00 H new ATOM 0 HB2 SER A 117 2.708 20.635 -5.985 1.00 0.00 H new ATOM 0 HB3 SER A 117 3.346 21.429 -4.559 1.00 0.00 H new ATOM 0 HG SER A 117 1.277 20.453 -4.169 1.00 0.00 H new ATOM 475 N ARG A 118 1.077 24.418 -5.065 1.00 0.00 N ATOM 476 CA ARG A 118 0.661 25.580 -4.242 1.00 0.00 C ATOM 477 C ARG A 118 0.808 25.309 -2.725 1.00 0.00 C ATOM 478 O ARG A 118 0.611 26.216 -1.909 1.00 0.00 O ATOM 479 CB ARG A 118 -0.804 25.968 -4.577 1.00 0.00 C ATOM 480 CG ARG A 118 -1.058 26.285 -6.067 1.00 0.00 C ATOM 481 CD ARG A 118 -0.198 27.441 -6.596 1.00 0.00 C ATOM 482 NE ARG A 118 -0.403 27.653 -8.042 1.00 0.00 N ATOM 483 CZ ARG A 118 0.230 28.564 -8.791 1.00 0.00 C ATOM 484 NH1 ARG A 118 1.119 29.386 -8.257 1.00 0.00 N ATOM 485 NH2 ARG A 118 -0.034 28.648 -10.081 1.00 0.00 N ATOM 0 H ARG A 118 0.309 23.986 -5.579 1.00 0.00 H new ATOM 0 HA ARG A 118 1.326 26.408 -4.487 1.00 0.00 H new ATOM 0 HB2 ARG A 118 -1.461 25.152 -4.275 1.00 0.00 H new ATOM 0 HB3 ARG A 118 -1.082 26.838 -3.981 1.00 0.00 H new ATOM 0 HG2 ARG A 118 -0.860 25.392 -6.660 1.00 0.00 H new ATOM 0 HG3 ARG A 118 -2.111 26.532 -6.205 1.00 0.00 H new ATOM 0 HD2 ARG A 118 -0.444 28.355 -6.055 1.00 0.00 H new ATOM 0 HD3 ARG A 118 0.854 27.230 -6.404 1.00 0.00 H new ATOM 0 HE ARG A 118 -1.084 27.055 -8.510 1.00 0.00 H new ATOM 0 HH11 ARG A 118 1.331 29.331 -7.261 1.00 0.00 H new ATOM 0 HH12 ARG A 118 1.593 30.075 -8.842 1.00 0.00 H new ATOM 0 HH21 ARG A 118 -0.718 28.020 -10.504 1.00 0.00 H new ATOM 0 HH22 ARG A 118 0.446 29.341 -10.656 1.00 0.00 H new ATOM 499 N LYS A 119 1.135 24.055 -2.362 1.00 0.00 N ATOM 500 CA LYS A 119 1.406 23.663 -0.979 1.00 0.00 C ATOM 501 C LYS A 119 2.788 24.186 -0.510 1.00 0.00 C ATOM 502 O LYS A 119 2.949 24.559 0.654 1.00 0.00 O ATOM 503 CB LYS A 119 1.335 22.113 -0.847 1.00 0.00 C ATOM 504 CG LYS A 119 1.421 21.592 0.608 1.00 0.00 C ATOM 505 CD LYS A 119 0.261 22.118 1.489 1.00 0.00 C ATOM 506 CE LYS A 119 0.405 21.734 2.970 1.00 0.00 C ATOM 507 NZ LYS A 119 -0.717 22.257 3.791 1.00 0.00 N ATOM 0 H LYS A 119 1.217 23.287 -3.028 1.00 0.00 H new ATOM 0 HA LYS A 119 0.647 24.111 -0.338 1.00 0.00 H new ATOM 0 HB2 LYS A 119 0.402 21.765 -1.290 1.00 0.00 H new ATOM 0 HB3 LYS A 119 2.147 21.673 -1.426 1.00 0.00 H new ATOM 0 HG2 LYS A 119 1.405 20.502 0.603 1.00 0.00 H new ATOM 0 HG3 LYS A 119 2.373 21.895 1.045 1.00 0.00 H new ATOM 0 HD2 LYS A 119 0.212 23.204 1.405 1.00 0.00 H new ATOM 0 HD3 LYS A 119 -0.682 21.726 1.109 1.00 0.00 H new ATOM 0 HE2 LYS A 119 0.446 20.649 3.061 1.00 0.00 H new ATOM 0 HE3 LYS A 119 1.348 22.122 3.355 1.00 0.00 H new ATOM 0 HZ1 LYS A 119 -0.582 21.976 4.783 1.00 0.00 H new ATOM 0 HZ2 LYS A 119 -0.741 23.295 3.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 119 -1.615 21.867 3.440 1.00 0.00 H new ATOM 521 N HIS A 120 3.771 24.208 -1.439 1.00 0.00 N ATOM 522 CA HIS A 120 5.180 24.606 -1.156 1.00 0.00 C ATOM 523 C HIS A 120 5.756 25.421 -2.337 1.00 0.00 C ATOM 524 O HIS A 120 5.019 25.844 -3.218 1.00 0.00 O ATOM 525 CB HIS A 120 6.055 23.342 -0.883 1.00 0.00 C ATOM 526 CG HIS A 120 5.731 22.619 0.404 1.00 0.00 C ATOM 527 ND1 HIS A 120 5.287 21.318 0.470 1.00 0.00 N ATOM 528 CD2 HIS A 120 5.810 23.046 1.696 1.00 0.00 C ATOM 529 CE1 HIS A 120 5.111 21.007 1.761 1.00 0.00 C ATOM 530 NE2 HIS A 120 5.416 22.019 2.544 1.00 0.00 N ATOM 0 H HIS A 120 3.614 23.950 -2.413 1.00 0.00 H new ATOM 0 HA HIS A 120 5.194 25.234 -0.265 1.00 0.00 H new ATOM 0 HB2 HIS A 120 5.936 22.647 -1.715 1.00 0.00 H new ATOM 0 HB3 HIS A 120 7.103 23.639 -0.863 1.00 0.00 H new ATOM 0 HD2 HIS A 120 6.129 24.029 2.011 1.00 0.00 H new ATOM 0 HE1 HIS A 120 4.763 20.047 2.114 1.00 0.00 H new ATOM 0 HE2 HIS A 120 5.372 22.044 3.563 1.00 0.00 H new ATOM 538 N ARG A 121 7.075 25.687 -2.314 1.00 0.00 N ATOM 539 CA ARG A 121 7.815 26.293 -3.452 1.00 0.00 C ATOM 540 C ARG A 121 9.184 25.609 -3.587 1.00 0.00 C ATOM 541 O ARG A 121 9.518 24.699 -2.809 1.00 0.00 O ATOM 542 CB ARG A 121 7.998 27.834 -3.267 1.00 0.00 C ATOM 543 CG ARG A 121 6.703 28.674 -3.361 1.00 0.00 C ATOM 544 CD ARG A 121 6.959 30.179 -3.156 1.00 0.00 C ATOM 545 NE ARG A 121 7.923 30.717 -4.140 1.00 0.00 N ATOM 546 CZ ARG A 121 8.727 31.771 -3.947 1.00 0.00 C ATOM 547 NH1 ARG A 121 8.745 32.414 -2.789 1.00 0.00 N ATOM 548 NH2 ARG A 121 9.528 32.173 -4.921 1.00 0.00 N ATOM 0 H ARG A 121 7.665 25.489 -1.506 1.00 0.00 H new ATOM 0 HA ARG A 121 7.232 26.141 -4.361 1.00 0.00 H new ATOM 0 HB2 ARG A 121 8.457 28.014 -2.295 1.00 0.00 H new ATOM 0 HB3 ARG A 121 8.698 28.192 -4.021 1.00 0.00 H new ATOM 0 HG2 ARG A 121 6.242 28.517 -4.336 1.00 0.00 H new ATOM 0 HG3 ARG A 121 5.992 28.325 -2.612 1.00 0.00 H new ATOM 0 HD2 ARG A 121 6.017 30.721 -3.238 1.00 0.00 H new ATOM 0 HD3 ARG A 121 7.338 30.348 -2.148 1.00 0.00 H new ATOM 0 HE ARG A 121 7.981 30.245 -5.043 1.00 0.00 H new ATOM 0 HH11 ARG A 121 8.140 32.108 -2.027 1.00 0.00 H new ATOM 0 HH12 ARG A 121 9.364 33.215 -2.660 1.00 0.00 H new ATOM 0 HH21 ARG A 121 9.531 31.681 -5.814 1.00 0.00 H new ATOM 0 HH22 ARG A 121 10.142 32.975 -4.778 1.00 0.00 H new ATOM 562 N ASP A 122 9.970 26.054 -4.577 1.00 0.00 N ATOM 563 CA ASP A 122 11.335 25.563 -4.808 1.00 0.00 C ATOM 564 C ASP A 122 12.349 26.432 -4.030 1.00 0.00 C ATOM 565 O ASP A 122 12.298 27.668 -4.096 1.00 0.00 O ATOM 566 CB ASP A 122 11.663 25.526 -6.336 1.00 0.00 C ATOM 567 CG ASP A 122 11.708 26.916 -7.000 1.00 0.00 C ATOM 568 OD1 ASP A 122 12.795 27.360 -7.428 1.00 0.00 O ATOM 569 OD2 ASP A 122 10.658 27.587 -7.057 1.00 0.00 O ATOM 0 H ASP A 122 9.675 26.768 -5.243 1.00 0.00 H new ATOM 0 HA ASP A 122 11.409 24.541 -4.437 1.00 0.00 H new ATOM 0 HB2 ASP A 122 12.625 25.035 -6.479 1.00 0.00 H new ATOM 0 HB3 ASP A 122 10.915 24.916 -6.843 1.00 0.00 H new ATOM 574 N HIS A 123 13.224 25.773 -3.252 1.00 0.00 N ATOM 575 CA HIS A 123 14.357 26.419 -2.558 1.00 0.00 C ATOM 576 C HIS A 123 15.486 25.388 -2.355 1.00 0.00 C ATOM 577 O HIS A 123 16.430 25.340 -3.146 1.00 0.00 O ATOM 578 CB HIS A 123 13.922 27.061 -1.207 1.00 0.00 C ATOM 579 CG HIS A 123 15.061 27.693 -0.438 1.00 0.00 C ATOM 580 ND1 HIS A 123 15.666 27.118 0.665 1.00 0.00 N ATOM 581 CD2 HIS A 123 15.722 28.857 -0.658 1.00 0.00 C ATOM 582 CE1 HIS A 123 16.651 27.931 1.064 1.00 0.00 C ATOM 583 NE2 HIS A 123 16.726 28.999 0.293 1.00 0.00 N ATOM 0 H HIS A 123 13.167 24.769 -3.084 1.00 0.00 H new ATOM 0 HA HIS A 123 14.726 27.234 -3.180 1.00 0.00 H new ATOM 0 HB2 HIS A 123 13.163 27.819 -1.403 1.00 0.00 H new ATOM 0 HB3 HIS A 123 13.456 26.297 -0.585 1.00 0.00 H new ATOM 0 HD2 HIS A 123 15.503 29.562 -1.447 1.00 0.00 H new ATOM 0 HE1 HIS A 123 17.299 27.738 1.906 1.00 0.00 H new ATOM 0 HE2 HIS A 123 17.386 29.772 0.378 1.00 0.00 H new ATOM 591 N ALA A 124 15.364 24.546 -1.303 1.00 0.00 N ATOM 592 CA ALA A 124 16.338 23.482 -1.009 1.00 0.00 C ATOM 593 C ALA A 124 15.962 22.225 -1.802 1.00 0.00 C ATOM 594 O ALA A 124 15.406 21.262 -1.255 1.00 0.00 O ATOM 595 CB ALA A 124 16.420 23.212 0.504 1.00 0.00 C ATOM 0 H ALA A 124 14.590 24.589 -0.640 1.00 0.00 H new ATOM 0 HA ALA A 124 17.333 23.800 -1.319 1.00 0.00 H new ATOM 0 HB1 ALA A 124 17.147 22.422 0.694 1.00 0.00 H new ATOM 0 HB2 ALA A 124 16.730 24.121 1.020 1.00 0.00 H new ATOM 0 HB3 ALA A 124 15.442 22.902 0.872 1.00 0.00 H new ATOM 601 N MET A 125 16.244 22.289 -3.116 1.00 0.00 N ATOM 602 CA MET A 125 15.900 21.253 -4.092 1.00 0.00 C ATOM 603 C MET A 125 16.596 21.543 -5.437 1.00 0.00 C ATOM 604 O MET A 125 16.553 22.672 -5.940 1.00 0.00 O ATOM 605 CB MET A 125 14.351 21.133 -4.252 1.00 0.00 C ATOM 606 CG MET A 125 13.600 22.451 -4.533 1.00 0.00 C ATOM 607 SD MET A 125 12.071 22.596 -3.566 1.00 0.00 S ATOM 608 CE MET A 125 11.058 21.278 -4.228 1.00 0.00 C ATOM 0 H MET A 125 16.729 23.084 -3.533 1.00 0.00 H new ATOM 0 HA MET A 125 16.259 20.290 -3.729 1.00 0.00 H new ATOM 0 HB2 MET A 125 14.142 20.437 -5.065 1.00 0.00 H new ATOM 0 HB3 MET A 125 13.944 20.692 -3.342 1.00 0.00 H new ATOM 0 HG2 MET A 125 14.253 23.294 -4.304 1.00 0.00 H new ATOM 0 HG3 MET A 125 13.362 22.511 -5.595 1.00 0.00 H new ATOM 0 HE1 MET A 125 10.037 21.384 -3.861 1.00 0.00 H new ATOM 0 HE2 MET A 125 11.059 21.330 -5.317 1.00 0.00 H new ATOM 0 HE3 MET A 125 11.459 20.316 -3.910 1.00 0.00 H new ATOM 618 N VAL A 126 17.274 20.518 -5.974 1.00 0.00 N ATOM 619 CA VAL A 126 17.915 20.538 -7.306 1.00 0.00 C ATOM 620 C VAL A 126 17.096 19.659 -8.285 1.00 0.00 C ATOM 621 O VAL A 126 16.456 18.705 -7.847 1.00 0.00 O ATOM 622 CB VAL A 126 19.413 20.024 -7.234 1.00 0.00 C ATOM 623 CG1 VAL A 126 20.284 20.973 -6.373 1.00 0.00 C ATOM 624 CG2 VAL A 126 19.497 18.561 -6.709 1.00 0.00 C ATOM 0 H VAL A 126 17.397 19.630 -5.487 1.00 0.00 H new ATOM 0 HA VAL A 126 17.935 21.567 -7.664 1.00 0.00 H new ATOM 0 HB VAL A 126 19.807 20.028 -8.250 1.00 0.00 H new ATOM 0 HG11 VAL A 126 21.307 20.598 -6.340 1.00 0.00 H new ATOM 0 HG12 VAL A 126 20.278 21.971 -6.812 1.00 0.00 H new ATOM 0 HG13 VAL A 126 19.881 21.019 -5.361 1.00 0.00 H new ATOM 0 HG21 VAL A 126 20.540 18.246 -6.675 1.00 0.00 H new ATOM 0 HG22 VAL A 126 19.069 18.508 -5.708 1.00 0.00 H new ATOM 0 HG23 VAL A 126 18.941 17.902 -7.376 1.00 0.00 H new ATOM 634 N PRO A 127 17.075 19.968 -9.619 1.00 0.00 N ATOM 635 CA PRO A 127 16.365 19.129 -10.621 1.00 0.00 C ATOM 636 C PRO A 127 17.142 17.828 -10.967 1.00 0.00 C ATOM 637 O PRO A 127 18.374 17.839 -11.066 1.00 0.00 O ATOM 638 CB PRO A 127 16.262 20.081 -11.837 1.00 0.00 C ATOM 639 CG PRO A 127 17.482 20.949 -11.738 1.00 0.00 C ATOM 640 CD PRO A 127 17.708 21.165 -10.254 1.00 0.00 C ATOM 0 HA PRO A 127 15.400 18.766 -10.267 1.00 0.00 H new ATOM 0 HB2 PRO A 127 16.244 19.526 -12.775 1.00 0.00 H new ATOM 0 HB3 PRO A 127 15.348 20.674 -11.800 1.00 0.00 H new ATOM 0 HG2 PRO A 127 18.344 20.468 -12.200 1.00 0.00 H new ATOM 0 HG3 PRO A 127 17.332 21.897 -12.254 1.00 0.00 H new ATOM 0 HD2 PRO A 127 18.770 21.229 -10.016 1.00 0.00 H new ATOM 0 HD3 PRO A 127 17.247 22.091 -9.910 1.00 0.00 H new ATOM 648 N LEU A 128 16.415 16.702 -11.131 1.00 0.00 N ATOM 649 CA LEU A 128 17.014 15.435 -11.602 1.00 0.00 C ATOM 650 C LEU A 128 17.193 15.490 -13.127 1.00 0.00 C ATOM 651 O LEU A 128 16.262 15.191 -13.883 1.00 0.00 O ATOM 652 CB LEU A 128 16.151 14.198 -11.193 1.00 0.00 C ATOM 653 CG LEU A 128 16.167 13.805 -9.682 1.00 0.00 C ATOM 654 CD1 LEU A 128 15.185 12.645 -9.396 1.00 0.00 C ATOM 655 CD2 LEU A 128 17.600 13.456 -9.206 1.00 0.00 C ATOM 0 H LEU A 128 15.414 16.645 -10.944 1.00 0.00 H new ATOM 0 HA LEU A 128 17.987 15.318 -11.125 1.00 0.00 H new ATOM 0 HB2 LEU A 128 15.119 14.391 -11.484 1.00 0.00 H new ATOM 0 HB3 LEU A 128 16.490 13.339 -11.772 1.00 0.00 H new ATOM 0 HG LEU A 128 15.832 14.672 -9.112 1.00 0.00 H new ATOM 0 HD11 LEU A 128 15.218 12.393 -8.336 1.00 0.00 H new ATOM 0 HD12 LEU A 128 14.174 12.950 -9.665 1.00 0.00 H new ATOM 0 HD13 LEU A 128 15.470 11.773 -9.985 1.00 0.00 H new ATOM 0 HD21 LEU A 128 17.577 13.187 -8.150 1.00 0.00 H new ATOM 0 HD22 LEU A 128 17.982 12.616 -9.786 1.00 0.00 H new ATOM 0 HD23 LEU A 128 18.250 14.319 -9.346 1.00 0.00 H new ATOM 667 N GLU A 129 18.381 15.940 -13.568 1.00 0.00 N ATOM 668 CA GLU A 129 18.751 15.972 -14.991 1.00 0.00 C ATOM 669 C GLU A 129 19.758 14.843 -15.253 1.00 0.00 C ATOM 670 O GLU A 129 20.979 15.052 -15.263 1.00 0.00 O ATOM 671 CB GLU A 129 19.310 17.366 -15.385 1.00 0.00 C ATOM 672 CG GLU A 129 19.487 17.573 -16.901 1.00 0.00 C ATOM 673 CD GLU A 129 19.966 18.988 -17.249 1.00 0.00 C ATOM 674 OE1 GLU A 129 19.116 19.900 -17.379 1.00 0.00 O ATOM 675 OE2 GLU A 129 21.189 19.210 -17.355 1.00 0.00 O ATOM 0 H GLU A 129 19.110 16.291 -12.947 1.00 0.00 H new ATOM 0 HA GLU A 129 17.872 15.810 -15.615 1.00 0.00 H new ATOM 0 HB2 GLU A 129 18.640 18.135 -15.001 1.00 0.00 H new ATOM 0 HB3 GLU A 129 20.273 17.510 -14.896 1.00 0.00 H new ATOM 0 HG2 GLU A 129 20.204 16.846 -17.282 1.00 0.00 H new ATOM 0 HG3 GLU A 129 18.539 17.380 -17.404 1.00 0.00 H new ATOM 682 N GLU A 130 19.217 13.623 -15.383 1.00 0.00 N ATOM 683 CA GLU A 130 19.997 12.384 -15.516 1.00 0.00 C ATOM 684 C GLU A 130 20.600 12.288 -16.940 1.00 0.00 C ATOM 685 CB GLU A 130 19.088 11.155 -15.194 1.00 0.00 C ATOM 686 CG GLU A 130 18.302 11.250 -13.861 1.00 0.00 C ATOM 687 CD GLU A 130 19.189 11.552 -12.637 1.00 0.00 C ATOM 688 OE1 GLU A 130 19.895 10.636 -12.153 1.00 0.00 O ATOM 689 OE2 GLU A 130 19.189 12.703 -12.152 1.00 0.00 O ATOM 0 H GLU A 130 18.209 13.467 -15.399 1.00 0.00 H new ATOM 0 HA GLU A 130 20.823 12.391 -14.805 1.00 0.00 H new ATOM 0 HB2 GLU A 130 18.376 11.026 -16.009 1.00 0.00 H new ATOM 0 HB3 GLU A 130 19.709 10.260 -15.168 1.00 0.00 H new ATOM 0 HG2 GLU A 130 17.545 12.029 -13.951 1.00 0.00 H new ATOM 0 HG3 GLU A 130 17.774 10.311 -13.693 1.00 0.00 H new TER 696 GLU A 130 HETATM 697 ZN ZN A 201 4.158 14.924 -7.737 1.00 0.00 ZN