USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=7 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 120 HIS :FLIP no HE2:sc= -0.451 F(o=-1.3,f=-0.045) USER MOD Set 1.2: A 123 HIS : no HD1:sc= 0.406 K(o=-0.045,f=-3.5) 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) USER MOD Single : A 100 HIS : no HD1:sc= -0.0246 X(o=-0.025,f=-0.038) USER MOD Single : A 103 CYS SG : rot 22:sc= 0.0931 USER MOD Single : A 105 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 108 LYS NZ :NH3+ -126:sc= -0.0314 (180deg=-0.273) USER MOD Single : A 116 GLN : amide:sc= -0.251 K(o=-0.25,f=-0.96) USER MOD Single : A 117 SER OG : rot 180:sc= 0 USER MOD Single : A 119 LYS NZ :NH3+ 177:sc= 0.765 (180deg=0.746) USER MOD Single : A 125 MET CE :methyl 169:sc= -0.128 (180deg=-0.365) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 86 1.870 -2.454 -6.169 1.00 0.00 N ATOM 2 CA GLY A 86 3.193 -2.268 -6.743 1.00 0.00 C ATOM 3 C GLY A 86 3.978 -1.158 -6.045 1.00 0.00 C ATOM 4 O GLY A 86 4.840 -1.448 -5.216 1.00 0.00 O ATOM 0 HA2 GLY A 86 3.751 -3.202 -6.675 1.00 0.00 H new ATOM 0 HA3 GLY A 86 3.097 -2.031 -7.802 1.00 0.00 H new ATOM 8 N THR A 87 3.648 0.109 -6.389 1.00 0.00 N ATOM 9 CA THR A 87 4.267 1.337 -5.828 1.00 0.00 C ATOM 10 C THR A 87 5.813 1.254 -5.877 1.00 0.00 C ATOM 11 O THR A 87 6.476 1.044 -4.852 1.00 0.00 O ATOM 12 CB THR A 87 3.754 1.618 -4.368 1.00 0.00 C ATOM 13 OG1 THR A 87 2.319 1.519 -4.338 1.00 0.00 O ATOM 14 CG2 THR A 87 4.170 3.004 -3.836 1.00 0.00 C ATOM 0 H THR A 87 2.927 0.312 -7.081 1.00 0.00 H new ATOM 0 HA THR A 87 3.961 2.178 -6.450 1.00 0.00 H new ATOM 0 HB THR A 87 4.215 0.870 -3.723 1.00 0.00 H new ATOM 0 HG1 THR A 87 1.998 1.692 -3.428 1.00 0.00 H new ATOM 0 HG21 THR A 87 3.785 3.136 -2.825 1.00 0.00 H new ATOM 0 HG22 THR A 87 5.257 3.077 -3.823 1.00 0.00 H new ATOM 0 HG23 THR A 87 3.762 3.780 -4.484 1.00 0.00 H new ATOM 22 N GLN A 88 6.373 1.356 -7.094 1.00 0.00 N ATOM 23 CA GLN A 88 7.805 1.097 -7.338 1.00 0.00 C ATOM 24 C GLN A 88 8.286 1.787 -8.631 1.00 0.00 C ATOM 25 O GLN A 88 7.524 2.518 -9.287 1.00 0.00 O ATOM 26 CB GLN A 88 8.055 -0.444 -7.389 1.00 0.00 C ATOM 27 CG GLN A 88 7.215 -1.194 -8.435 1.00 0.00 C ATOM 28 CD GLN A 88 7.433 -2.705 -8.397 1.00 0.00 C ATOM 29 OE1 GLN A 88 8.299 -3.247 -9.082 1.00 0.00 O ATOM 30 NE2 GLN A 88 6.654 -3.401 -7.589 1.00 0.00 N ATOM 0 H GLN A 88 5.852 1.618 -7.931 1.00 0.00 H new ATOM 0 HA GLN A 88 8.385 1.520 -6.518 1.00 0.00 H new ATOM 0 HB2 GLN A 88 9.111 -0.621 -7.595 1.00 0.00 H new ATOM 0 HB3 GLN A 88 7.847 -0.865 -6.405 1.00 0.00 H new ATOM 0 HG2 GLN A 88 6.159 -0.980 -8.268 1.00 0.00 H new ATOM 0 HG3 GLN A 88 7.463 -0.821 -9.429 1.00 0.00 H new ATOM 0 HE21 GLN A 88 5.943 -2.927 -7.032 1.00 0.00 H new ATOM 0 HE22 GLN A 88 6.763 -4.413 -7.522 1.00 0.00 H new ATOM 39 N GLY A 89 9.572 1.559 -8.962 1.00 0.00 N ATOM 40 CA GLY A 89 10.206 2.133 -10.147 1.00 0.00 C ATOM 41 C GLY A 89 10.670 3.565 -9.899 1.00 0.00 C ATOM 42 O GLY A 89 11.323 3.836 -8.882 1.00 0.00 O ATOM 0 H GLY A 89 10.194 0.970 -8.409 1.00 0.00 H new ATOM 0 HA2 GLY A 89 11.059 1.519 -10.437 1.00 0.00 H new ATOM 0 HA3 GLY A 89 9.503 2.117 -10.980 1.00 0.00 H new ATOM 46 N GLU A 90 10.306 4.480 -10.820 1.00 0.00 N ATOM 47 CA GLU A 90 10.687 5.915 -10.762 1.00 0.00 C ATOM 48 C GLU A 90 9.522 6.790 -11.267 1.00 0.00 C ATOM 49 O GLU A 90 9.705 7.778 -11.993 1.00 0.00 O ATOM 50 CB GLU A 90 11.992 6.149 -11.566 1.00 0.00 C ATOM 51 CG GLU A 90 11.936 5.668 -13.033 1.00 0.00 C ATOM 52 CD GLU A 90 13.248 5.912 -13.801 1.00 0.00 C ATOM 53 OE1 GLU A 90 13.540 7.083 -14.139 1.00 0.00 O ATOM 54 OE2 GLU A 90 13.970 4.938 -14.106 1.00 0.00 O ATOM 0 H GLU A 90 9.735 4.247 -11.633 1.00 0.00 H new ATOM 0 HA GLU A 90 10.886 6.204 -9.730 1.00 0.00 H new ATOM 0 HB2 GLU A 90 12.225 7.214 -11.555 1.00 0.00 H new ATOM 0 HB3 GLU A 90 12.812 5.638 -11.061 1.00 0.00 H new ATOM 0 HG2 GLU A 90 11.705 4.603 -13.051 1.00 0.00 H new ATOM 0 HG3 GLU A 90 11.122 6.180 -13.546 1.00 0.00 H new ATOM 61 N ARG A 91 8.315 6.422 -10.824 1.00 0.00 N ATOM 62 CA ARG A 91 7.084 7.187 -11.069 1.00 0.00 C ATOM 63 C ARG A 91 6.453 7.598 -9.726 1.00 0.00 C ATOM 64 O ARG A 91 6.429 6.810 -8.771 1.00 0.00 O ATOM 65 CB ARG A 91 6.059 6.370 -11.909 1.00 0.00 C ATOM 66 CG ARG A 91 6.400 6.250 -13.410 1.00 0.00 C ATOM 67 CD ARG A 91 5.297 5.503 -14.177 1.00 0.00 C ATOM 68 NE ARG A 91 5.460 5.597 -15.638 1.00 0.00 N ATOM 69 CZ ARG A 91 4.865 4.808 -16.536 1.00 0.00 C ATOM 70 NH1 ARG A 91 4.237 3.701 -16.169 1.00 0.00 N ATOM 71 NH2 ARG A 91 4.940 5.105 -17.811 1.00 0.00 N ATOM 0 H ARG A 91 8.162 5.574 -10.278 1.00 0.00 H new ATOM 0 HA ARG A 91 7.348 8.077 -11.640 1.00 0.00 H new ATOM 0 HB2 ARG A 91 5.982 5.368 -11.487 1.00 0.00 H new ATOM 0 HB3 ARG A 91 5.078 6.834 -11.810 1.00 0.00 H new ATOM 0 HG2 ARG A 91 6.532 7.245 -13.836 1.00 0.00 H new ATOM 0 HG3 ARG A 91 7.348 5.725 -13.529 1.00 0.00 H new ATOM 0 HD2 ARG A 91 5.301 4.454 -13.881 1.00 0.00 H new ATOM 0 HD3 ARG A 91 4.325 5.910 -13.897 1.00 0.00 H new ATOM 0 HE ARG A 91 6.079 6.326 -15.993 1.00 0.00 H new ATOM 0 HH11 ARG A 91 4.201 3.437 -15.184 1.00 0.00 H new ATOM 0 HH12 ARG A 91 3.789 3.112 -16.871 1.00 0.00 H new ATOM 0 HH21 ARG A 91 5.451 5.935 -18.112 1.00 0.00 H new ATOM 0 HH22 ARG A 91 4.488 4.506 -18.502 1.00 0.00 H new ATOM 85 N CYS A 92 5.973 8.854 -9.679 1.00 0.00 N ATOM 86 CA CYS A 92 5.211 9.405 -8.546 1.00 0.00 C ATOM 87 C CYS A 92 3.845 8.692 -8.517 1.00 0.00 C ATOM 88 O CYS A 92 2.977 9.002 -9.338 1.00 0.00 O ATOM 89 CB CYS A 92 5.036 10.939 -8.735 1.00 0.00 C ATOM 90 SG CYS A 92 4.706 11.899 -7.223 1.00 0.00 S ATOM 0 H CYS A 92 6.106 9.523 -10.438 1.00 0.00 H new ATOM 0 HA CYS A 92 5.732 9.243 -7.602 1.00 0.00 H new ATOM 0 HB2 CYS A 92 5.939 11.333 -9.201 1.00 0.00 H new ATOM 0 HB3 CYS A 92 4.217 11.107 -9.434 1.00 0.00 H new ATOM 95 N ALA A 93 3.690 7.718 -7.596 1.00 0.00 N ATOM 96 CA ALA A 93 2.533 6.785 -7.561 1.00 0.00 C ATOM 97 C ALA A 93 1.170 7.492 -7.362 1.00 0.00 C ATOM 98 O ALA A 93 0.125 6.923 -7.686 1.00 0.00 O ATOM 99 CB ALA A 93 2.766 5.720 -6.465 1.00 0.00 C ATOM 0 H ALA A 93 4.365 7.552 -6.850 1.00 0.00 H new ATOM 0 HA ALA A 93 2.475 6.310 -8.540 1.00 0.00 H new ATOM 0 HB1 ALA A 93 1.919 5.035 -6.438 1.00 0.00 H new ATOM 0 HB2 ALA A 93 3.676 5.163 -6.687 1.00 0.00 H new ATOM 0 HB3 ALA A 93 2.867 6.210 -5.497 1.00 0.00 H new ATOM 105 N VAL A 94 1.193 8.730 -6.832 1.00 0.00 N ATOM 106 CA VAL A 94 -0.028 9.516 -6.557 1.00 0.00 C ATOM 107 C VAL A 94 -0.738 9.914 -7.864 1.00 0.00 C ATOM 108 O VAL A 94 -1.956 9.748 -7.999 1.00 0.00 O ATOM 109 CB VAL A 94 0.293 10.797 -5.703 1.00 0.00 C ATOM 110 CG1 VAL A 94 -0.989 11.618 -5.388 1.00 0.00 C ATOM 111 CG2 VAL A 94 1.044 10.418 -4.403 1.00 0.00 C ATOM 0 H VAL A 94 2.056 9.214 -6.582 1.00 0.00 H new ATOM 0 HA VAL A 94 -0.697 8.879 -5.978 1.00 0.00 H new ATOM 0 HB VAL A 94 0.945 11.434 -6.301 1.00 0.00 H new ATOM 0 HG11 VAL A 94 -0.724 12.494 -4.797 1.00 0.00 H new ATOM 0 HG12 VAL A 94 -1.455 11.937 -6.320 1.00 0.00 H new ATOM 0 HG13 VAL A 94 -1.688 10.999 -4.826 1.00 0.00 H new ATOM 0 HG21 VAL A 94 1.255 11.320 -3.829 1.00 0.00 H new ATOM 0 HG22 VAL A 94 0.425 9.746 -3.808 1.00 0.00 H new ATOM 0 HG23 VAL A 94 1.981 9.921 -4.656 1.00 0.00 H new ATOM 121 N HIS A 95 0.034 10.427 -8.836 1.00 0.00 N ATOM 122 CA HIS A 95 -0.520 10.912 -10.122 1.00 0.00 C ATOM 123 C HIS A 95 -0.462 9.774 -11.161 1.00 0.00 C ATOM 124 O HIS A 95 -1.371 9.614 -11.979 1.00 0.00 O ATOM 125 CB HIS A 95 0.271 12.136 -10.665 1.00 0.00 C ATOM 126 CG HIS A 95 0.899 13.024 -9.630 1.00 0.00 C ATOM 127 ND1 HIS A 95 0.349 13.319 -8.408 1.00 0.00 N ATOM 128 CD2 HIS A 95 2.110 13.601 -9.637 1.00 0.00 C ATOM 129 CE1 HIS A 95 1.248 14.035 -7.727 1.00 0.00 C ATOM 130 NE2 HIS A 95 2.353 14.226 -8.435 1.00 0.00 N ATOM 0 H HIS A 95 1.047 10.519 -8.760 1.00 0.00 H new ATOM 0 HA HIS A 95 -1.550 11.223 -9.948 1.00 0.00 H new ATOM 0 HB2 HIS A 95 1.056 11.772 -11.327 1.00 0.00 H new ATOM 0 HB3 HIS A 95 -0.404 12.740 -11.272 1.00 0.00 H new ATOM 0 HD1 HIS A 95 -0.576 13.042 -8.080 1.00 0.00 H new ATOM 0 HD2 HIS A 95 2.798 13.578 -10.469 1.00 0.00 H new ATOM 0 HE1 HIS A 95 1.094 14.411 -6.726 1.00 0.00 H new ATOM 138 N GLY A 96 0.648 9.007 -11.104 1.00 0.00 N ATOM 139 CA GLY A 96 0.928 7.934 -12.061 1.00 0.00 C ATOM 140 C GLY A 96 1.731 8.435 -13.259 1.00 0.00 C ATOM 141 O GLY A 96 1.504 8.002 -14.391 1.00 0.00 O ATOM 0 H GLY A 96 1.369 9.120 -10.392 1.00 0.00 H new ATOM 0 HA2 GLY A 96 1.479 7.137 -11.562 1.00 0.00 H new ATOM 0 HA3 GLY A 96 -0.011 7.503 -12.408 1.00 0.00 H new ATOM 145 N GLU A 97 2.668 9.370 -13.001 1.00 0.00 N ATOM 146 CA GLU A 97 3.590 9.917 -14.014 1.00 0.00 C ATOM 147 C GLU A 97 5.038 9.810 -13.517 1.00 0.00 C ATOM 148 O GLU A 97 5.276 9.577 -12.324 1.00 0.00 O ATOM 149 CB GLU A 97 3.196 11.387 -14.388 1.00 0.00 C ATOM 150 CG GLU A 97 3.061 12.404 -13.217 1.00 0.00 C ATOM 151 CD GLU A 97 4.385 12.853 -12.579 1.00 0.00 C ATOM 152 OE1 GLU A 97 4.630 12.542 -11.393 1.00 0.00 O ATOM 153 OE2 GLU A 97 5.197 13.482 -13.274 1.00 0.00 O ATOM 0 H GLU A 97 2.806 9.770 -12.073 1.00 0.00 H new ATOM 0 HA GLU A 97 3.511 9.328 -14.928 1.00 0.00 H new ATOM 0 HB2 GLU A 97 3.941 11.770 -15.085 1.00 0.00 H new ATOM 0 HB3 GLU A 97 2.246 11.357 -14.922 1.00 0.00 H new ATOM 0 HG2 GLU A 97 2.536 13.286 -13.583 1.00 0.00 H new ATOM 0 HG3 GLU A 97 2.436 11.960 -12.442 1.00 0.00 H new ATOM 160 N ARG A 98 5.991 10.000 -14.438 1.00 0.00 N ATOM 161 CA ARG A 98 7.433 9.803 -14.193 1.00 0.00 C ATOM 162 C ARG A 98 7.991 10.911 -13.277 1.00 0.00 C ATOM 163 O ARG A 98 7.857 12.098 -13.593 1.00 0.00 O ATOM 164 CB ARG A 98 8.190 9.818 -15.548 1.00 0.00 C ATOM 165 CG ARG A 98 9.623 9.231 -15.506 1.00 0.00 C ATOM 166 CD ARG A 98 9.656 7.707 -15.714 1.00 0.00 C ATOM 167 NE ARG A 98 11.038 7.221 -15.905 1.00 0.00 N ATOM 168 CZ ARG A 98 11.486 6.447 -16.916 1.00 0.00 C ATOM 169 NH1 ARG A 98 10.685 6.069 -17.891 1.00 0.00 N ATOM 170 NH2 ARG A 98 12.747 6.071 -16.951 1.00 0.00 N ATOM 0 H ARG A 98 5.783 10.300 -15.391 1.00 0.00 H new ATOM 0 HA ARG A 98 7.575 8.843 -13.697 1.00 0.00 H new ATOM 0 HB2 ARG A 98 7.606 9.259 -16.279 1.00 0.00 H new ATOM 0 HB3 ARG A 98 8.246 10.847 -15.904 1.00 0.00 H new ATOM 0 HG2 ARG A 98 10.228 9.710 -16.275 1.00 0.00 H new ATOM 0 HG3 ARG A 98 10.080 9.471 -14.546 1.00 0.00 H new ATOM 0 HD2 ARG A 98 9.209 7.211 -14.852 1.00 0.00 H new ATOM 0 HD3 ARG A 98 9.052 7.443 -16.582 1.00 0.00 H new ATOM 0 HE ARG A 98 11.723 7.498 -15.202 1.00 0.00 H new ATOM 0 HH11 ARG A 98 9.708 6.361 -17.891 1.00 0.00 H new ATOM 0 HH12 ARG A 98 11.042 5.484 -18.646 1.00 0.00 H new ATOM 0 HH21 ARG A 98 13.387 6.365 -16.213 1.00 0.00 H new ATOM 0 HH22 ARG A 98 13.084 5.486 -17.716 1.00 0.00 H new ATOM 184 N LEU A 99 8.631 10.527 -12.148 1.00 0.00 N ATOM 185 CA LEU A 99 9.242 11.495 -11.218 1.00 0.00 C ATOM 186 C LEU A 99 10.698 11.776 -11.629 1.00 0.00 C ATOM 187 O LEU A 99 11.438 10.846 -11.949 1.00 0.00 O ATOM 188 CB LEU A 99 9.121 11.018 -9.717 1.00 0.00 C ATOM 189 CG LEU A 99 9.959 9.778 -9.203 1.00 0.00 C ATOM 190 CD1 LEU A 99 11.432 10.136 -8.856 1.00 0.00 C ATOM 191 CD2 LEU A 99 9.283 9.106 -7.978 1.00 0.00 C ATOM 0 H LEU A 99 8.736 9.553 -11.863 1.00 0.00 H new ATOM 0 HA LEU A 99 8.691 12.433 -11.282 1.00 0.00 H new ATOM 0 HB2 LEU A 99 9.382 11.868 -9.086 1.00 0.00 H new ATOM 0 HB3 LEU A 99 8.070 10.796 -9.533 1.00 0.00 H new ATOM 0 HG LEU A 99 9.981 9.075 -10.035 1.00 0.00 H new ATOM 0 HD11 LEU A 99 11.952 9.243 -8.510 1.00 0.00 H new ATOM 0 HD12 LEU A 99 11.931 10.525 -9.744 1.00 0.00 H new ATOM 0 HD13 LEU A 99 11.447 10.892 -8.071 1.00 0.00 H new ATOM 0 HD21 LEU A 99 9.884 8.258 -7.650 1.00 0.00 H new ATOM 0 HD22 LEU A 99 9.201 9.828 -7.166 1.00 0.00 H new ATOM 0 HD23 LEU A 99 8.288 8.759 -8.256 1.00 0.00 H new ATOM 203 N HIS A 100 11.064 13.071 -11.697 1.00 0.00 N ATOM 204 CA HIS A 100 12.461 13.536 -11.762 1.00 0.00 C ATOM 205 C HIS A 100 12.550 14.923 -11.092 1.00 0.00 C ATOM 206 O HIS A 100 12.216 15.947 -11.697 1.00 0.00 O ATOM 207 CB HIS A 100 12.992 13.603 -13.226 1.00 0.00 C ATOM 208 CG HIS A 100 13.356 12.274 -13.841 1.00 0.00 C ATOM 209 ND1 HIS A 100 12.546 11.579 -14.714 1.00 0.00 N ATOM 210 CD2 HIS A 100 14.466 11.508 -13.675 1.00 0.00 C ATOM 211 CE1 HIS A 100 13.176 10.443 -15.044 1.00 0.00 C ATOM 212 NE2 HIS A 100 14.345 10.352 -14.439 1.00 0.00 N ATOM 0 H HIS A 100 10.387 13.833 -11.708 1.00 0.00 H new ATOM 0 HA HIS A 100 13.090 12.819 -11.234 1.00 0.00 H new ATOM 0 HB2 HIS A 100 12.234 14.077 -13.849 1.00 0.00 H new ATOM 0 HB3 HIS A 100 13.871 14.248 -13.247 1.00 0.00 H new ATOM 0 HD2 HIS A 100 15.310 11.758 -13.048 1.00 0.00 H new ATOM 0 HE1 HIS A 100 12.778 9.699 -15.718 1.00 0.00 H new ATOM 0 HE2 HIS A 100 15.020 9.591 -14.516 1.00 0.00 H new ATOM 220 N LEU A 101 12.947 14.905 -9.816 1.00 0.00 N ATOM 221 CA LEU A 101 13.220 16.096 -8.987 1.00 0.00 C ATOM 222 C LEU A 101 13.913 15.581 -7.712 1.00 0.00 C ATOM 223 O LEU A 101 13.658 14.449 -7.291 1.00 0.00 O ATOM 224 CB LEU A 101 11.880 16.869 -8.672 1.00 0.00 C ATOM 225 CG LEU A 101 11.949 18.299 -8.019 1.00 0.00 C ATOM 226 CD1 LEU A 101 12.177 18.255 -6.493 1.00 0.00 C ATOM 227 CD2 LEU A 101 12.989 19.197 -8.724 1.00 0.00 C ATOM 0 H LEU A 101 13.094 14.033 -9.309 1.00 0.00 H new ATOM 0 HA LEU A 101 13.862 16.812 -9.500 1.00 0.00 H new ATOM 0 HB2 LEU A 101 11.329 16.963 -9.608 1.00 0.00 H new ATOM 0 HB3 LEU A 101 11.285 16.237 -8.013 1.00 0.00 H new ATOM 0 HG LEU A 101 10.967 18.748 -8.167 1.00 0.00 H new ATOM 0 HD11 LEU A 101 12.215 19.271 -6.101 1.00 0.00 H new ATOM 0 HD12 LEU A 101 11.359 17.714 -6.018 1.00 0.00 H new ATOM 0 HD13 LEU A 101 13.118 17.749 -6.280 1.00 0.00 H new ATOM 0 HD21 LEU A 101 13.008 20.176 -8.246 1.00 0.00 H new ATOM 0 HD22 LEU A 101 13.975 18.738 -8.651 1.00 0.00 H new ATOM 0 HD23 LEU A 101 12.719 19.311 -9.774 1.00 0.00 H new ATOM 239 N PHE A 102 14.783 16.385 -7.109 1.00 0.00 N ATOM 240 CA PHE A 102 15.485 16.014 -5.869 1.00 0.00 C ATOM 241 C PHE A 102 15.542 17.221 -4.938 1.00 0.00 C ATOM 242 O PHE A 102 16.128 18.245 -5.294 1.00 0.00 O ATOM 243 CB PHE A 102 16.916 15.512 -6.186 1.00 0.00 C ATOM 244 CG PHE A 102 17.690 15.020 -4.960 1.00 0.00 C ATOM 245 CD1 PHE A 102 17.414 13.767 -4.400 1.00 0.00 C ATOM 246 CD2 PHE A 102 18.673 15.807 -4.354 1.00 0.00 C ATOM 247 CE1 PHE A 102 18.107 13.317 -3.292 1.00 0.00 C ATOM 248 CE2 PHE A 102 19.362 15.354 -3.245 1.00 0.00 C ATOM 249 CZ PHE A 102 19.075 14.113 -2.709 1.00 0.00 C ATOM 0 H PHE A 102 15.026 17.312 -7.459 1.00 0.00 H new ATOM 0 HA PHE A 102 14.941 15.206 -5.379 1.00 0.00 H new ATOM 0 HB2 PHE A 102 16.853 14.702 -6.912 1.00 0.00 H new ATOM 0 HB3 PHE A 102 17.477 16.319 -6.657 1.00 0.00 H new ATOM 0 HD1 PHE A 102 16.649 13.144 -4.840 1.00 0.00 H new ATOM 0 HD2 PHE A 102 18.897 16.783 -4.758 1.00 0.00 H new ATOM 0 HE1 PHE A 102 17.892 12.342 -2.881 1.00 0.00 H new ATOM 0 HE2 PHE A 102 20.126 15.971 -2.796 1.00 0.00 H new ATOM 0 HZ PHE A 102 19.607 13.765 -1.835 1.00 0.00 H new ATOM 259 N CYS A 103 14.926 17.112 -3.753 1.00 0.00 N ATOM 260 CA CYS A 103 15.053 18.134 -2.714 1.00 0.00 C ATOM 261 C CYS A 103 16.334 17.850 -1.925 1.00 0.00 C ATOM 262 O CYS A 103 16.510 16.741 -1.418 1.00 0.00 O ATOM 263 CB CYS A 103 13.818 18.165 -1.802 1.00 0.00 C ATOM 264 SG CYS A 103 13.858 19.485 -0.569 1.00 0.00 S ATOM 0 H CYS A 103 14.334 16.323 -3.493 1.00 0.00 H new ATOM 0 HA CYS A 103 15.115 19.122 -3.170 1.00 0.00 H new ATOM 0 HB2 CYS A 103 12.926 18.282 -2.417 1.00 0.00 H new ATOM 0 HB3 CYS A 103 13.730 17.206 -1.292 1.00 0.00 H new ATOM 0 HG CYS A 103 14.660 20.427 -0.968 1.00 0.00 H new ATOM 270 N GLU A 104 17.226 18.848 -1.864 1.00 0.00 N ATOM 271 CA GLU A 104 18.600 18.692 -1.351 1.00 0.00 C ATOM 272 C GLU A 104 18.642 18.275 0.138 1.00 0.00 C ATOM 273 O GLU A 104 19.371 17.348 0.507 1.00 0.00 O ATOM 274 CB GLU A 104 19.384 20.007 -1.571 1.00 0.00 C ATOM 275 CG GLU A 104 19.481 20.432 -3.056 1.00 0.00 C ATOM 276 CD GLU A 104 20.163 21.789 -3.241 1.00 0.00 C ATOM 277 OE1 GLU A 104 21.409 21.861 -3.118 1.00 0.00 O ATOM 278 OE2 GLU A 104 19.465 22.795 -3.496 1.00 0.00 O ATOM 0 H GLU A 104 17.015 19.797 -2.172 1.00 0.00 H new ATOM 0 HA GLU A 104 19.069 17.882 -1.909 1.00 0.00 H new ATOM 0 HB2 GLU A 104 18.904 20.805 -1.004 1.00 0.00 H new ATOM 0 HB3 GLU A 104 20.390 19.891 -1.169 1.00 0.00 H new ATOM 0 HG2 GLU A 104 20.034 19.674 -3.611 1.00 0.00 H new ATOM 0 HG3 GLU A 104 18.479 20.473 -3.484 1.00 0.00 H new ATOM 285 N LYS A 105 17.847 18.957 0.979 1.00 0.00 N ATOM 286 CA LYS A 105 17.827 18.706 2.439 1.00 0.00 C ATOM 287 C LYS A 105 16.830 17.597 2.821 1.00 0.00 C ATOM 288 O LYS A 105 17.037 16.899 3.818 1.00 0.00 O ATOM 289 CB LYS A 105 17.500 20.008 3.205 1.00 0.00 C ATOM 290 CG LYS A 105 16.139 20.647 2.854 1.00 0.00 C ATOM 291 CD LYS A 105 15.880 21.936 3.650 1.00 0.00 C ATOM 292 CE LYS A 105 14.493 22.543 3.391 1.00 0.00 C ATOM 293 NZ LYS A 105 14.285 23.772 4.187 1.00 0.00 N ATOM 0 H LYS A 105 17.206 19.690 0.676 1.00 0.00 H new ATOM 0 HA LYS A 105 18.822 18.363 2.723 1.00 0.00 H new ATOM 0 HB2 LYS A 105 17.521 19.798 4.274 1.00 0.00 H new ATOM 0 HB3 LYS A 105 18.288 20.735 3.008 1.00 0.00 H new ATOM 0 HG2 LYS A 105 16.108 20.868 1.787 1.00 0.00 H new ATOM 0 HG3 LYS A 105 15.341 19.932 3.054 1.00 0.00 H new ATOM 0 HD2 LYS A 105 15.983 21.724 4.714 1.00 0.00 H new ATOM 0 HD3 LYS A 105 16.644 22.671 3.396 1.00 0.00 H new ATOM 0 HE2 LYS A 105 14.387 22.772 2.331 1.00 0.00 H new ATOM 0 HE3 LYS A 105 13.723 21.813 3.638 1.00 0.00 H new ATOM 0 HZ1 LYS A 105 13.339 24.158 3.990 1.00 0.00 H new ATOM 0 HZ2 LYS A 105 14.363 23.547 5.199 1.00 0.00 H new ATOM 0 HZ3 LYS A 105 15.006 24.477 3.932 1.00 0.00 H new ATOM 307 N ASP A 106 15.747 17.454 2.034 1.00 0.00 N ATOM 308 CA ASP A 106 14.720 16.400 2.259 1.00 0.00 C ATOM 309 C ASP A 106 15.270 15.014 1.865 1.00 0.00 C ATOM 310 O ASP A 106 14.916 13.993 2.466 1.00 0.00 O ATOM 311 CB ASP A 106 13.439 16.729 1.448 1.00 0.00 C ATOM 312 CG ASP A 106 12.345 15.645 1.526 1.00 0.00 C ATOM 313 OD1 ASP A 106 11.981 15.055 0.483 1.00 0.00 O ATOM 314 OD2 ASP A 106 11.864 15.367 2.642 1.00 0.00 O ATOM 0 H ASP A 106 15.554 18.054 1.232 1.00 0.00 H new ATOM 0 HA ASP A 106 14.468 16.376 3.319 1.00 0.00 H new ATOM 0 HB2 ASP A 106 13.027 17.672 1.808 1.00 0.00 H new ATOM 0 HB3 ASP A 106 13.712 16.879 0.404 1.00 0.00 H new ATOM 319 N GLY A 107 16.138 15.012 0.844 1.00 0.00 N ATOM 320 CA GLY A 107 16.866 13.822 0.418 1.00 0.00 C ATOM 321 C GLY A 107 16.015 12.740 -0.238 1.00 0.00 C ATOM 322 O GLY A 107 16.447 11.587 -0.312 1.00 0.00 O ATOM 0 H GLY A 107 16.352 15.843 0.292 1.00 0.00 H new ATOM 0 HA2 GLY A 107 17.645 14.124 -0.282 1.00 0.00 H new ATOM 0 HA3 GLY A 107 17.367 13.392 1.286 1.00 0.00 H new ATOM 326 N LYS A 108 14.806 13.093 -0.712 1.00 0.00 N ATOM 327 CA LYS A 108 13.951 12.166 -1.478 1.00 0.00 C ATOM 328 C LYS A 108 13.827 12.644 -2.930 1.00 0.00 C ATOM 329 O LYS A 108 13.927 13.851 -3.214 1.00 0.00 O ATOM 330 CB LYS A 108 12.538 12.017 -0.849 1.00 0.00 C ATOM 331 CG LYS A 108 12.533 11.412 0.574 1.00 0.00 C ATOM 332 CD LYS A 108 11.134 10.911 1.022 1.00 0.00 C ATOM 333 CE LYS A 108 10.057 12.010 1.054 1.00 0.00 C ATOM 334 NZ LYS A 108 10.331 13.044 2.078 1.00 0.00 N ATOM 0 H LYS A 108 14.397 14.018 -0.577 1.00 0.00 H new ATOM 0 HA LYS A 108 14.428 11.186 -1.452 1.00 0.00 H new ATOM 0 HB2 LYS A 108 12.063 12.998 -0.815 1.00 0.00 H new ATOM 0 HB3 LYS A 108 11.928 11.390 -1.499 1.00 0.00 H new ATOM 0 HG2 LYS A 108 13.238 10.581 0.611 1.00 0.00 H new ATOM 0 HG3 LYS A 108 12.887 12.162 1.282 1.00 0.00 H new ATOM 0 HD2 LYS A 108 10.810 10.118 0.348 1.00 0.00 H new ATOM 0 HD3 LYS A 108 11.218 10.470 2.015 1.00 0.00 H new ATOM 0 HE2 LYS A 108 9.995 12.482 0.073 1.00 0.00 H new ATOM 0 HE3 LYS A 108 9.086 11.556 1.251 1.00 0.00 H new ATOM 0 HZ1 LYS A 108 9.503 13.146 2.699 1.00 0.00 H new ATOM 0 HZ2 LYS A 108 11.156 12.761 2.645 1.00 0.00 H new ATOM 0 HZ3 LYS A 108 10.527 13.952 1.611 1.00 0.00 H new ATOM 348 N ALA A 109 13.588 11.672 -3.824 1.00 0.00 N ATOM 349 CA ALA A 109 13.404 11.896 -5.257 1.00 0.00 C ATOM 350 C ALA A 109 11.917 12.168 -5.518 1.00 0.00 C ATOM 351 O ALA A 109 11.087 11.249 -5.509 1.00 0.00 O ATOM 352 CB ALA A 109 13.923 10.674 -6.053 1.00 0.00 C ATOM 0 H ALA A 109 13.517 10.689 -3.560 1.00 0.00 H new ATOM 0 HA ALA A 109 13.978 12.760 -5.591 1.00 0.00 H new ATOM 0 HB1 ALA A 109 13.783 10.848 -7.120 1.00 0.00 H new ATOM 0 HB2 ALA A 109 14.983 10.528 -5.846 1.00 0.00 H new ATOM 0 HB3 ALA A 109 13.369 9.784 -5.755 1.00 0.00 H new ATOM 358 N LEU A 110 11.593 13.455 -5.683 1.00 0.00 N ATOM 359 CA LEU A 110 10.230 13.934 -5.930 1.00 0.00 C ATOM 360 C LEU A 110 9.979 14.016 -7.450 1.00 0.00 C ATOM 361 O LEU A 110 10.837 13.633 -8.255 1.00 0.00 O ATOM 362 CB LEU A 110 10.038 15.326 -5.253 1.00 0.00 C ATOM 363 CG LEU A 110 10.527 15.442 -3.767 1.00 0.00 C ATOM 364 CD1 LEU A 110 10.325 16.876 -3.225 1.00 0.00 C ATOM 365 CD2 LEU A 110 9.834 14.397 -2.854 1.00 0.00 C ATOM 0 H LEU A 110 12.283 14.205 -5.648 1.00 0.00 H new ATOM 0 HA LEU A 110 9.507 13.240 -5.501 1.00 0.00 H new ATOM 0 HB2 LEU A 110 10.565 16.073 -5.847 1.00 0.00 H new ATOM 0 HB3 LEU A 110 8.979 15.581 -5.287 1.00 0.00 H new ATOM 0 HG LEU A 110 11.595 15.226 -3.757 1.00 0.00 H new ATOM 0 HD11 LEU A 110 10.673 16.927 -2.193 1.00 0.00 H new ATOM 0 HD12 LEU A 110 10.893 17.579 -3.835 1.00 0.00 H new ATOM 0 HD13 LEU A 110 9.267 17.134 -3.265 1.00 0.00 H new ATOM 0 HD21 LEU A 110 10.198 14.508 -1.833 1.00 0.00 H new ATOM 0 HD22 LEU A 110 8.756 14.555 -2.874 1.00 0.00 H new ATOM 0 HD23 LEU A 110 10.061 13.393 -3.213 1.00 0.00 H new ATOM 377 N CYS A 111 8.793 14.499 -7.842 1.00 0.00 N ATOM 378 CA CYS A 111 8.476 14.799 -9.254 1.00 0.00 C ATOM 379 C CYS A 111 8.351 16.316 -9.411 1.00 0.00 C ATOM 380 O CYS A 111 8.116 17.032 -8.421 1.00 0.00 O ATOM 381 CB CYS A 111 7.159 14.117 -9.702 1.00 0.00 C ATOM 382 SG CYS A 111 5.660 15.043 -9.269 1.00 0.00 S ATOM 0 H CYS A 111 8.027 14.694 -7.197 1.00 0.00 H new ATOM 0 HA CYS A 111 9.277 14.410 -9.883 1.00 0.00 H new ATOM 0 HB2 CYS A 111 7.186 13.974 -10.782 1.00 0.00 H new ATOM 0 HB3 CYS A 111 7.104 13.126 -9.251 1.00 0.00 H new ATOM 387 N TRP A 112 8.504 16.800 -10.655 1.00 0.00 N ATOM 388 CA TRP A 112 8.373 18.230 -10.992 1.00 0.00 C ATOM 389 C TRP A 112 6.951 18.751 -10.660 1.00 0.00 C ATOM 390 O TRP A 112 6.804 19.897 -10.253 1.00 0.00 O ATOM 391 CB TRP A 112 8.726 18.462 -12.485 1.00 0.00 C ATOM 392 CG TRP A 112 8.679 19.919 -12.906 1.00 0.00 C ATOM 393 CD1 TRP A 112 9.651 20.862 -12.717 1.00 0.00 C ATOM 394 CD2 TRP A 112 7.597 20.598 -13.568 1.00 0.00 C ATOM 395 NE1 TRP A 112 9.243 22.069 -13.224 1.00 0.00 N ATOM 396 CE2 TRP A 112 7.988 21.936 -13.745 1.00 0.00 C ATOM 397 CE3 TRP A 112 6.339 20.200 -14.020 1.00 0.00 C ATOM 398 CZ2 TRP A 112 7.165 22.880 -14.355 1.00 0.00 C ATOM 399 CZ3 TRP A 112 5.522 21.135 -14.627 1.00 0.00 C ATOM 400 CH2 TRP A 112 5.937 22.462 -14.786 1.00 0.00 C ATOM 0 H TRP A 112 8.723 16.210 -11.458 1.00 0.00 H new ATOM 0 HA TRP A 112 9.077 18.797 -10.383 1.00 0.00 H new ATOM 0 HB2 TRP A 112 9.725 18.070 -12.678 1.00 0.00 H new ATOM 0 HB3 TRP A 112 8.034 17.892 -13.105 1.00 0.00 H new ATOM 0 HD1 TRP A 112 10.602 20.682 -12.238 1.00 0.00 H new ATOM 0 HE1 TRP A 112 9.790 22.930 -13.214 1.00 0.00 H new ATOM 0 HE3 TRP A 112 6.009 19.179 -13.898 1.00 0.00 H new ATOM 0 HZ2 TRP A 112 7.485 23.904 -14.483 1.00 0.00 H new ATOM 0 HZ3 TRP A 112 4.547 20.837 -14.984 1.00 0.00 H new ATOM 0 HH2 TRP A 112 5.273 23.171 -15.259 1.00 0.00 H new ATOM 411 N VAL A 113 5.921 17.881 -10.814 1.00 0.00 N ATOM 412 CA VAL A 113 4.505 18.212 -10.483 1.00 0.00 C ATOM 413 C VAL A 113 4.354 18.620 -8.993 1.00 0.00 C ATOM 414 O VAL A 113 3.674 19.603 -8.669 1.00 0.00 O ATOM 415 CB VAL A 113 3.537 17.010 -10.827 1.00 0.00 C ATOM 416 CG1 VAL A 113 2.063 17.347 -10.491 1.00 0.00 C ATOM 417 CG2 VAL A 113 3.676 16.599 -12.313 1.00 0.00 C ATOM 0 H VAL A 113 6.044 16.933 -11.170 1.00 0.00 H new ATOM 0 HA VAL A 113 4.221 19.064 -11.100 1.00 0.00 H new ATOM 0 HB VAL A 113 3.833 16.166 -10.204 1.00 0.00 H new ATOM 0 HG11 VAL A 113 1.429 16.496 -10.741 1.00 0.00 H new ATOM 0 HG12 VAL A 113 1.973 17.566 -9.427 1.00 0.00 H new ATOM 0 HG13 VAL A 113 1.748 18.217 -11.068 1.00 0.00 H new ATOM 0 HG21 VAL A 113 3.001 15.770 -12.526 1.00 0.00 H new ATOM 0 HG22 VAL A 113 3.423 17.446 -12.950 1.00 0.00 H new ATOM 0 HG23 VAL A 113 4.703 16.290 -12.511 1.00 0.00 H new ATOM 427 N CYS A 114 5.024 17.871 -8.100 1.00 0.00 N ATOM 428 CA CYS A 114 5.016 18.166 -6.647 1.00 0.00 C ATOM 429 C CYS A 114 5.869 19.419 -6.338 1.00 0.00 C ATOM 430 O CYS A 114 5.577 20.151 -5.391 1.00 0.00 O ATOM 431 CB CYS A 114 5.498 16.949 -5.810 1.00 0.00 C ATOM 432 SG CYS A 114 4.311 15.557 -5.742 1.00 0.00 S ATOM 0 H CYS A 114 5.580 17.055 -8.354 1.00 0.00 H new ATOM 0 HA CYS A 114 3.985 18.371 -6.360 1.00 0.00 H new ATOM 0 HB2 CYS A 114 6.439 16.588 -6.226 1.00 0.00 H new ATOM 0 HB3 CYS A 114 5.706 17.283 -4.793 1.00 0.00 H new ATOM 437 N ALA A 115 6.911 19.660 -7.160 1.00 0.00 N ATOM 438 CA ALA A 115 7.809 20.827 -7.012 1.00 0.00 C ATOM 439 C ALA A 115 7.074 22.143 -7.340 1.00 0.00 C ATOM 440 O ALA A 115 7.125 23.107 -6.558 1.00 0.00 O ATOM 441 CB ALA A 115 9.038 20.648 -7.915 1.00 0.00 C ATOM 0 H ALA A 115 7.154 19.054 -7.943 1.00 0.00 H new ATOM 0 HA ALA A 115 8.135 20.887 -5.974 1.00 0.00 H new ATOM 0 HB1 ALA A 115 9.699 21.508 -7.805 1.00 0.00 H new ATOM 0 HB2 ALA A 115 9.571 19.742 -7.628 1.00 0.00 H new ATOM 0 HB3 ALA A 115 8.718 20.567 -8.954 1.00 0.00 H new ATOM 447 N GLN A 116 6.360 22.148 -8.484 1.00 0.00 N ATOM 448 CA GLN A 116 5.659 23.342 -9.006 1.00 0.00 C ATOM 449 C GLN A 116 4.333 23.605 -8.263 1.00 0.00 C ATOM 450 O GLN A 116 3.691 24.641 -8.489 1.00 0.00 O ATOM 451 CB GLN A 116 5.435 23.206 -10.549 1.00 0.00 C ATOM 452 CG GLN A 116 4.535 22.026 -11.018 1.00 0.00 C ATOM 453 CD GLN A 116 3.021 22.279 -10.924 1.00 0.00 C ATOM 454 OE1 GLN A 116 2.555 23.407 -11.079 1.00 0.00 O ATOM 455 NE2 GLN A 116 2.247 21.234 -10.668 1.00 0.00 N ATOM 0 H GLN A 116 6.252 21.323 -9.074 1.00 0.00 H new ATOM 0 HA GLN A 116 6.293 24.210 -8.824 1.00 0.00 H new ATOM 0 HB2 GLN A 116 4.997 24.135 -10.913 1.00 0.00 H new ATOM 0 HB3 GLN A 116 6.409 23.104 -11.028 1.00 0.00 H new ATOM 0 HG2 GLN A 116 4.784 21.789 -12.052 1.00 0.00 H new ATOM 0 HG3 GLN A 116 4.778 21.146 -10.422 1.00 0.00 H new ATOM 0 HE21 GLN A 116 2.662 20.310 -10.544 1.00 0.00 H new ATOM 0 HE22 GLN A 116 1.237 21.353 -10.595 1.00 0.00 H new ATOM 464 N SER A 117 3.913 22.636 -7.412 1.00 0.00 N ATOM 465 CA SER A 117 2.739 22.778 -6.536 1.00 0.00 C ATOM 466 C SER A 117 2.901 24.024 -5.638 1.00 0.00 C ATOM 467 O SER A 117 3.988 24.252 -5.071 1.00 0.00 O ATOM 468 CB SER A 117 2.571 21.506 -5.677 1.00 0.00 C ATOM 469 OG SER A 117 1.501 21.621 -4.753 1.00 0.00 O ATOM 0 H SER A 117 4.384 21.736 -7.319 1.00 0.00 H new ATOM 0 HA SER A 117 1.845 22.906 -7.147 1.00 0.00 H new ATOM 0 HB2 SER A 117 2.396 20.650 -6.329 1.00 0.00 H new ATOM 0 HB3 SER A 117 3.497 21.310 -5.136 1.00 0.00 H new ATOM 0 HG SER A 117 1.429 20.794 -4.232 1.00 0.00 H new ATOM 475 N ARG A 118 1.815 24.818 -5.546 1.00 0.00 N ATOM 476 CA ARG A 118 1.803 26.125 -4.867 1.00 0.00 C ATOM 477 C ARG A 118 2.060 25.958 -3.358 1.00 0.00 C ATOM 478 O ARG A 118 1.269 25.327 -2.649 1.00 0.00 O ATOM 479 CB ARG A 118 0.450 26.845 -5.132 1.00 0.00 C ATOM 480 CG ARG A 118 0.171 27.107 -6.632 1.00 0.00 C ATOM 481 CD ARG A 118 -1.175 27.808 -6.890 1.00 0.00 C ATOM 482 NE ARG A 118 -1.366 28.071 -8.330 1.00 0.00 N ATOM 483 CZ ARG A 118 -2.531 28.337 -8.931 1.00 0.00 C ATOM 484 NH1 ARG A 118 -3.675 28.318 -8.257 1.00 0.00 N ATOM 485 NH2 ARG A 118 -2.548 28.603 -10.220 1.00 0.00 N ATOM 0 H ARG A 118 0.912 24.564 -5.947 1.00 0.00 H new ATOM 0 HA ARG A 118 2.607 26.741 -5.270 1.00 0.00 H new ATOM 0 HB2 ARG A 118 -0.360 26.242 -4.720 1.00 0.00 H new ATOM 0 HB3 ARG A 118 0.443 27.795 -4.598 1.00 0.00 H new ATOM 0 HG2 ARG A 118 0.975 27.718 -7.042 1.00 0.00 H new ATOM 0 HG3 ARG A 118 0.187 26.158 -7.168 1.00 0.00 H new ATOM 0 HD2 ARG A 118 -1.990 27.187 -6.519 1.00 0.00 H new ATOM 0 HD3 ARG A 118 -1.212 28.747 -6.337 1.00 0.00 H new ATOM 0 HE ARG A 118 -0.534 28.048 -8.920 1.00 0.00 H new ATOM 0 HH11 ARG A 118 -3.677 28.097 -7.261 1.00 0.00 H new ATOM 0 HH12 ARG A 118 -4.552 28.524 -8.735 1.00 0.00 H new ATOM 0 HH21 ARG A 118 -1.678 28.605 -10.752 1.00 0.00 H new ATOM 0 HH22 ARG A 118 -3.432 28.807 -10.687 1.00 0.00 H new ATOM 499 N LYS A 119 3.194 26.511 -2.901 1.00 0.00 N ATOM 500 CA LYS A 119 3.688 26.376 -1.522 1.00 0.00 C ATOM 501 C LYS A 119 3.590 27.690 -0.736 1.00 0.00 C ATOM 502 O LYS A 119 3.357 28.771 -1.296 1.00 0.00 O ATOM 503 CB LYS A 119 5.153 25.890 -1.537 1.00 0.00 C ATOM 504 CG LYS A 119 5.315 24.446 -2.039 1.00 0.00 C ATOM 505 CD LYS A 119 6.784 24.005 -2.026 1.00 0.00 C ATOM 506 CE LYS A 119 6.973 22.553 -2.480 1.00 0.00 C ATOM 507 NZ LYS A 119 6.353 22.296 -3.814 1.00 0.00 N ATOM 0 H LYS A 119 3.805 27.075 -3.491 1.00 0.00 H new ATOM 0 HA LYS A 119 3.054 25.645 -1.020 1.00 0.00 H new ATOM 0 HB2 LYS A 119 5.741 26.554 -2.170 1.00 0.00 H new ATOM 0 HB3 LYS A 119 5.562 25.964 -0.530 1.00 0.00 H new ATOM 0 HG2 LYS A 119 4.727 23.775 -1.413 1.00 0.00 H new ATOM 0 HG3 LYS A 119 4.919 24.366 -3.051 1.00 0.00 H new ATOM 0 HD2 LYS A 119 7.362 24.662 -2.676 1.00 0.00 H new ATOM 0 HD3 LYS A 119 7.184 24.121 -1.019 1.00 0.00 H new ATOM 0 HE2 LYS A 119 8.038 22.324 -2.525 1.00 0.00 H new ATOM 0 HE3 LYS A 119 6.534 21.883 -1.741 1.00 0.00 H new ATOM 0 HZ1 LYS A 119 6.548 21.317 -4.105 1.00 0.00 H new ATOM 0 HZ2 LYS A 119 5.325 22.440 -3.753 1.00 0.00 H new ATOM 0 HZ3 LYS A 119 6.753 22.952 -4.515 1.00 0.00 H new ATOM 521 N HIS A 120 3.746 27.531 0.582 1.00 0.00 N ATOM 522 CA HIS A 120 3.982 28.629 1.547 1.00 0.00 C ATOM 523 C HIS A 120 5.321 29.336 1.254 1.00 0.00 C ATOM 524 O HIS A 120 5.435 30.562 1.408 1.00 0.00 O ATOM 525 CB HIS A 120 3.966 28.068 3.011 1.00 0.00 C ATOM 526 CG HIS A 120 4.582 26.701 3.145 1.00 0.00 C ATOM 527 ND1 HIS A 120 3.981 25.490 3.272 1.00 0.00 N flip ATOM 528 CD2 HIS A 120 5.927 26.449 3.031 1.00 0.00 C flip ATOM 529 CE1 HIS A 120 4.949 24.496 3.224 1.00 0.00 C flip ATOM 530 NE2 HIS A 120 6.098 25.123 3.078 1.00 0.00 N flip ATOM 0 H HIS A 120 3.712 26.614 1.027 1.00 0.00 H new ATOM 0 HA HIS A 120 3.183 29.362 1.442 1.00 0.00 H new ATOM 0 HB2 HIS A 120 4.499 28.762 3.662 1.00 0.00 H new ATOM 0 HB3 HIS A 120 2.935 28.028 3.363 1.00 0.00 H new ATOM 0 HD1 HIS A 120 2.979 25.335 3.385 1.00 0.00 H new ATOM 0 HD2 HIS A 120 6.707 27.188 2.923 1.00 0.00 H new ATOM 0 HE1 HIS A 120 4.792 23.430 3.292 1.00 0.00 H new ATOM 538 N ARG A 121 6.321 28.543 0.816 1.00 0.00 N ATOM 539 CA ARG A 121 7.690 29.018 0.568 1.00 0.00 C ATOM 540 C ARG A 121 8.387 28.093 -0.443 1.00 0.00 C ATOM 541 O ARG A 121 8.157 26.883 -0.437 1.00 0.00 O ATOM 542 CB ARG A 121 8.480 29.057 1.917 1.00 0.00 C ATOM 543 CG ARG A 121 9.938 29.568 1.830 1.00 0.00 C ATOM 544 CD ARG A 121 10.041 31.013 1.312 1.00 0.00 C ATOM 545 NE ARG A 121 11.445 31.463 1.207 1.00 0.00 N ATOM 546 CZ ARG A 121 12.029 31.976 0.110 1.00 0.00 C ATOM 547 NH1 ARG A 121 11.358 32.070 -1.026 1.00 0.00 N ATOM 548 NH2 ARG A 121 13.282 32.387 0.159 1.00 0.00 N ATOM 0 H ARG A 121 6.196 27.549 0.624 1.00 0.00 H new ATOM 0 HA ARG A 121 7.659 30.024 0.150 1.00 0.00 H new ATOM 0 HB2 ARG A 121 7.935 29.690 2.617 1.00 0.00 H new ATOM 0 HB3 ARG A 121 8.492 28.052 2.338 1.00 0.00 H new ATOM 0 HG2 ARG A 121 10.397 29.509 2.817 1.00 0.00 H new ATOM 0 HG3 ARG A 121 10.508 28.911 1.173 1.00 0.00 H new ATOM 0 HD2 ARG A 121 9.563 31.083 0.335 1.00 0.00 H new ATOM 0 HD3 ARG A 121 9.496 31.678 1.982 1.00 0.00 H new ATOM 0 HE ARG A 121 12.023 31.376 2.043 1.00 0.00 H new ATOM 0 HH11 ARG A 121 10.390 31.752 -1.074 1.00 0.00 H new ATOM 0 HH12 ARG A 121 11.809 32.460 -1.854 1.00 0.00 H new ATOM 0 HH21 ARG A 121 13.808 32.316 1.030 1.00 0.00 H new ATOM 0 HH22 ARG A 121 13.724 32.776 -0.674 1.00 0.00 H new ATOM 562 N ASP A 122 9.215 28.688 -1.327 1.00 0.00 N ATOM 563 CA ASP A 122 10.116 27.942 -2.228 1.00 0.00 C ATOM 564 C ASP A 122 11.254 27.310 -1.406 1.00 0.00 C ATOM 565 O ASP A 122 11.784 27.949 -0.488 1.00 0.00 O ATOM 566 CB ASP A 122 10.695 28.877 -3.321 1.00 0.00 C ATOM 567 CG ASP A 122 11.766 28.195 -4.205 1.00 0.00 C ATOM 568 OD1 ASP A 122 12.960 28.588 -4.158 1.00 0.00 O ATOM 569 OD2 ASP A 122 11.418 27.237 -4.928 1.00 0.00 O ATOM 0 H ASP A 122 9.277 29.700 -1.436 1.00 0.00 H new ATOM 0 HA ASP A 122 9.549 27.154 -2.724 1.00 0.00 H new ATOM 0 HB2 ASP A 122 9.882 29.230 -3.955 1.00 0.00 H new ATOM 0 HB3 ASP A 122 11.132 29.754 -2.844 1.00 0.00 H new ATOM 574 N HIS A 123 11.641 26.072 -1.761 1.00 0.00 N ATOM 575 CA HIS A 123 12.639 25.285 -1.006 1.00 0.00 C ATOM 576 C HIS A 123 13.770 24.814 -1.930 1.00 0.00 C ATOM 577 O HIS A 123 13.623 24.804 -3.157 1.00 0.00 O ATOM 578 CB HIS A 123 11.967 24.083 -0.285 1.00 0.00 C ATOM 579 CG HIS A 123 10.952 24.511 0.739 1.00 0.00 C ATOM 580 ND1 HIS A 123 11.260 25.277 1.843 1.00 0.00 N ATOM 581 CD2 HIS A 123 9.610 24.312 0.786 1.00 0.00 C ATOM 582 CE1 HIS A 123 10.127 25.510 2.511 1.00 0.00 C ATOM 583 NE2 HIS A 123 9.097 24.948 1.910 1.00 0.00 N ATOM 0 H HIS A 123 11.272 25.587 -2.579 1.00 0.00 H new ATOM 0 HA HIS A 123 13.075 25.929 -0.243 1.00 0.00 H new ATOM 0 HB2 HIS A 123 11.483 23.446 -1.025 1.00 0.00 H new ATOM 0 HB3 HIS A 123 12.735 23.481 0.201 1.00 0.00 H new ATOM 0 HD2 HIS A 123 9.034 23.750 0.066 1.00 0.00 H new ATOM 0 HE1 HIS A 123 10.063 26.084 3.424 1.00 0.00 H new ATOM 0 HE2 HIS A 123 8.122 24.975 2.209 1.00 0.00 H new ATOM 591 N ALA A 124 14.902 24.431 -1.309 1.00 0.00 N ATOM 592 CA ALA A 124 16.121 24.005 -2.008 1.00 0.00 C ATOM 593 C ALA A 124 15.913 22.631 -2.664 1.00 0.00 C ATOM 594 O ALA A 124 15.967 21.593 -1.995 1.00 0.00 O ATOM 595 CB ALA A 124 17.298 23.983 -1.022 1.00 0.00 C ATOM 0 H ALA A 124 14.993 24.410 -0.293 1.00 0.00 H new ATOM 0 HA ALA A 124 16.350 24.716 -2.802 1.00 0.00 H new ATOM 0 HB1 ALA A 124 18.202 23.667 -1.542 1.00 0.00 H new ATOM 0 HB2 ALA A 124 17.447 24.981 -0.610 1.00 0.00 H new ATOM 0 HB3 ALA A 124 17.082 23.285 -0.213 1.00 0.00 H new ATOM 601 N MET A 125 15.609 22.661 -3.967 1.00 0.00 N ATOM 602 CA MET A 125 15.406 21.461 -4.787 1.00 0.00 C ATOM 603 C MET A 125 15.998 21.664 -6.198 1.00 0.00 C ATOM 604 O MET A 125 15.769 22.696 -6.835 1.00 0.00 O ATOM 605 CB MET A 125 13.892 21.097 -4.870 1.00 0.00 C ATOM 606 CG MET A 125 12.947 22.219 -5.345 1.00 0.00 C ATOM 607 SD MET A 125 11.231 21.670 -5.562 1.00 0.00 S ATOM 608 CE MET A 125 10.843 20.904 -3.982 1.00 0.00 C ATOM 0 H MET A 125 15.496 23.531 -4.488 1.00 0.00 H new ATOM 0 HA MET A 125 15.928 20.630 -4.313 1.00 0.00 H new ATOM 0 HB2 MET A 125 13.780 20.247 -5.543 1.00 0.00 H new ATOM 0 HB3 MET A 125 13.564 20.768 -3.884 1.00 0.00 H new ATOM 0 HG2 MET A 125 12.971 23.035 -4.623 1.00 0.00 H new ATOM 0 HG3 MET A 125 13.315 22.619 -6.290 1.00 0.00 H new ATOM 0 HE1 MET A 125 9.772 20.709 -3.926 1.00 0.00 H new ATOM 0 HE2 MET A 125 11.389 19.965 -3.889 1.00 0.00 H new ATOM 0 HE3 MET A 125 11.133 21.574 -3.172 1.00 0.00 H new ATOM 618 N VAL A 126 16.767 20.661 -6.655 1.00 0.00 N ATOM 619 CA VAL A 126 17.388 20.611 -7.999 1.00 0.00 C ATOM 620 C VAL A 126 16.735 19.486 -8.840 1.00 0.00 C ATOM 621 O VAL A 126 16.365 18.449 -8.281 1.00 0.00 O ATOM 622 CB VAL A 126 18.951 20.370 -7.885 1.00 0.00 C ATOM 623 CG1 VAL A 126 19.644 21.603 -7.263 1.00 0.00 C ATOM 624 CG2 VAL A 126 19.276 19.088 -7.063 1.00 0.00 C ATOM 0 H VAL A 126 16.982 19.840 -6.089 1.00 0.00 H new ATOM 0 HA VAL A 126 17.224 21.568 -8.494 1.00 0.00 H new ATOM 0 HB VAL A 126 19.337 20.221 -8.893 1.00 0.00 H new ATOM 0 HG11 VAL A 126 20.716 21.421 -7.192 1.00 0.00 H new ATOM 0 HG12 VAL A 126 19.465 22.476 -7.891 1.00 0.00 H new ATOM 0 HG13 VAL A 126 19.240 21.783 -6.267 1.00 0.00 H new ATOM 0 HG21 VAL A 126 20.357 18.956 -7.007 1.00 0.00 H new ATOM 0 HG22 VAL A 126 18.870 19.188 -6.057 1.00 0.00 H new ATOM 0 HG23 VAL A 126 18.830 18.221 -7.550 1.00 0.00 H new ATOM 634 N PRO A 127 16.559 19.668 -10.191 1.00 0.00 N ATOM 635 CA PRO A 127 15.979 18.618 -11.071 1.00 0.00 C ATOM 636 C PRO A 127 16.952 17.434 -11.291 1.00 0.00 C ATOM 637 O PRO A 127 18.177 17.622 -11.309 1.00 0.00 O ATOM 638 CB PRO A 127 15.697 19.384 -12.390 1.00 0.00 C ATOM 639 CG PRO A 127 16.711 20.485 -12.411 1.00 0.00 C ATOM 640 CD PRO A 127 16.893 20.902 -10.964 1.00 0.00 C ATOM 0 HA PRO A 127 15.089 18.155 -10.644 1.00 0.00 H new ATOM 0 HB2 PRO A 127 15.802 18.732 -13.257 1.00 0.00 H new ATOM 0 HB3 PRO A 127 14.682 19.780 -12.409 1.00 0.00 H new ATOM 0 HG2 PRO A 127 17.652 20.143 -12.841 1.00 0.00 H new ATOM 0 HG3 PRO A 127 16.368 21.322 -13.020 1.00 0.00 H new ATOM 0 HD2 PRO A 127 17.913 21.232 -10.768 1.00 0.00 H new ATOM 0 HD3 PRO A 127 16.234 21.729 -10.701 1.00 0.00 H new ATOM 648 N LEU A 128 16.398 16.220 -11.439 1.00 0.00 N ATOM 649 CA LEU A 128 17.186 15.000 -11.700 1.00 0.00 C ATOM 650 C LEU A 128 17.586 14.945 -13.184 1.00 0.00 C ATOM 651 O LEU A 128 16.828 14.473 -14.030 1.00 0.00 O ATOM 652 CB LEU A 128 16.413 13.717 -11.272 1.00 0.00 C ATOM 653 CG LEU A 128 16.295 13.472 -9.730 1.00 0.00 C ATOM 654 CD1 LEU A 128 15.402 12.245 -9.425 1.00 0.00 C ATOM 655 CD2 LEU A 128 17.704 13.316 -9.087 1.00 0.00 C ATOM 0 H LEU A 128 15.393 16.054 -11.382 1.00 0.00 H new ATOM 0 HA LEU A 128 18.092 15.038 -11.096 1.00 0.00 H new ATOM 0 HB2 LEU A 128 15.408 13.765 -11.691 1.00 0.00 H new ATOM 0 HB3 LEU A 128 16.904 12.854 -11.721 1.00 0.00 H new ATOM 0 HG LEU A 128 15.817 14.345 -9.286 1.00 0.00 H new ATOM 0 HD11 LEU A 128 15.339 12.100 -8.347 1.00 0.00 H new ATOM 0 HD12 LEU A 128 14.403 12.413 -9.828 1.00 0.00 H new ATOM 0 HD13 LEU A 128 15.834 11.357 -9.886 1.00 0.00 H new ATOM 0 HD21 LEU A 128 17.598 13.147 -8.015 1.00 0.00 H new ATOM 0 HD22 LEU A 128 18.219 12.468 -9.539 1.00 0.00 H new ATOM 0 HD23 LEU A 128 18.283 14.224 -9.255 1.00 0.00 H new ATOM 667 N GLU A 129 18.779 15.488 -13.473 1.00 0.00 N ATOM 668 CA GLU A 129 19.377 15.516 -14.824 1.00 0.00 C ATOM 669 C GLU A 129 20.492 14.460 -14.901 1.00 0.00 C ATOM 670 O GLU A 129 21.551 14.683 -15.503 1.00 0.00 O ATOM 671 CB GLU A 129 19.909 16.957 -15.111 1.00 0.00 C ATOM 672 CG GLU A 129 18.839 18.064 -14.960 1.00 0.00 C ATOM 673 CD GLU A 129 19.375 19.484 -15.206 1.00 0.00 C ATOM 674 OE1 GLU A 129 19.953 20.072 -14.270 1.00 0.00 O ATOM 675 OE2 GLU A 129 19.233 20.013 -16.333 1.00 0.00 O ATOM 0 H GLU A 129 19.367 15.928 -12.765 1.00 0.00 H new ATOM 0 HA GLU A 129 18.637 15.274 -15.586 1.00 0.00 H new ATOM 0 HB2 GLU A 129 20.736 17.170 -14.433 1.00 0.00 H new ATOM 0 HB3 GLU A 129 20.311 16.990 -16.124 1.00 0.00 H new ATOM 0 HG2 GLU A 129 18.025 17.867 -15.658 1.00 0.00 H new ATOM 0 HG3 GLU A 129 18.417 18.014 -13.956 1.00 0.00 H new ATOM 682 N GLU A 130 20.215 13.291 -14.297 1.00 0.00 N ATOM 683 CA GLU A 130 21.180 12.180 -14.163 1.00 0.00 C ATOM 684 C GLU A 130 21.220 11.297 -15.440 1.00 0.00 C ATOM 685 CB GLU A 130 20.873 11.357 -12.865 1.00 0.00 C ATOM 686 CG GLU A 130 19.429 10.778 -12.718 1.00 0.00 C ATOM 687 CD GLU A 130 19.195 9.434 -13.444 1.00 0.00 C ATOM 688 OE1 GLU A 130 19.914 8.465 -13.136 1.00 0.00 O ATOM 689 OE2 GLU A 130 18.287 9.337 -14.305 1.00 0.00 O ATOM 0 H GLU A 130 19.306 13.087 -13.883 1.00 0.00 H new ATOM 0 HA GLU A 130 22.182 12.596 -14.060 1.00 0.00 H new ATOM 0 HB2 GLU A 130 21.578 10.527 -12.815 1.00 0.00 H new ATOM 0 HB3 GLU A 130 21.071 11.995 -12.004 1.00 0.00 H new ATOM 0 HG2 GLU A 130 19.212 10.645 -11.658 1.00 0.00 H new ATOM 0 HG3 GLU A 130 18.718 11.510 -13.100 1.00 0.00 H new TER 696 GLU A 130 HETATM 697 ZN ZN A 201 4.249 14.178 -7.633 1.00 0.00 ZN