USER MOD reduce.3.24.130724 H: found=0, std=0, add=575, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 566 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 61 CYS SG : rot -50:sc= 0.455 USER MOD Set 1.2: A 71 TYR OH : rot 164:sc= 0.579! USER MOD Set 1.3: A 80 HIS : no HE2:sc= -2.32! C(o=-4!,f=-20!) USER MOD Set 1.4: A 85 HIS : no HD1:sc= -2.72! C(o=-4!,f=-14!) USER MOD Set 2.1: A 14 TYR OH : rot 165:sc= 0 USER MOD Set 2.2: A 60 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 3.1: A 53 CYS SG : rot 180:sc= 0.839 USER MOD Set 3.2: A 57 SER OG : rot -152:sc= 0.99 USER MOD Set 4.1: A 20 CYS SG : rot -91:sc= -1.06! USER MOD Set 4.2: A 22 HIS : no HD1:sc= -4.81! C(o=-9.7!,f=-31!) USER MOD Set 4.3: A 40 CYS SG : rot 22:sc= -0.885 USER MOD Set 4.4: A 43 CYS SG : rot 151:sc= -2.92! USER MOD Set 5.1: A 4 CYS SG : rot 172:sc= 1.25 USER MOD Set 5.2: A 7 CYS SG : rot 133:sc= -4.23! USER MOD Set 5.3: A 25 CYS SG : rot 136:sc= -3.15! USER MOD Set 5.4: A 28 CYS SG : rot 175:sc= -0.799! USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 137:sc= -1.24 (180deg=-3.31!) USER MOD Single : A 17 MET CE :methyl 137:sc= -0.596 (180deg=-3.43!) USER MOD Single : A 21 LYS NZ :NH3+ 149:sc= -0.256 (180deg=-1.21!) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 HIS : no HE2:sc= -0.28 X(o=-0.28,f=-0.29) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 MET CE :methyl 148:sc= -0.463 (180deg=-2.03!) USER MOD Single : A 44 SER OG : rot -54:sc= 0.226 USER MOD Single : A 48 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 54 THR OG1 : rot 180:sc= -0.292 USER MOD Single : A 70 THR OG1 : rot 150:sc= 0.0863 USER MOD Single : A 73 SER OG : rot 180:sc= 0.183 USER MOD Single : A 74 GLN : amide:sc= -2.33! K(o=-2.3!,f=-0.32) USER MOD Single : A 78 GLN : amide:sc= -1.07 K(o=-1.1,f=-0.45) USER MOD Single : A 82 ASN : amide:sc= -2.91 K(o=-2.9,f=-1.2) USER MOD Single : A 83 HIS : no HD1:sc= -3.85! C(o=-3.9!,f=-2.9!) USER MOD ----------------------------------------------------------------- ATOM 37 N PHE A 3 -13.747 -9.245 4.358 1.00 0.00 N ATOM 38 CA PHE A 3 -13.576 -10.261 3.281 1.00 0.00 C ATOM 39 C PHE A 3 -12.819 -9.639 2.104 1.00 0.00 C ATOM 40 O PHE A 3 -13.334 -8.792 1.401 1.00 0.00 O ATOM 41 CB PHE A 3 -14.948 -10.744 2.811 1.00 0.00 C ATOM 42 CG PHE A 3 -15.400 -11.897 3.674 1.00 0.00 C ATOM 43 CD1 PHE A 3 -15.842 -11.662 4.981 1.00 0.00 C ATOM 44 CD2 PHE A 3 -15.375 -13.203 3.168 1.00 0.00 C ATOM 45 CE1 PHE A 3 -16.260 -12.730 5.782 1.00 0.00 C ATOM 46 CE2 PHE A 3 -15.793 -14.272 3.969 1.00 0.00 C ATOM 47 CZ PHE A 3 -16.236 -14.036 5.276 1.00 0.00 C ATOM 0 HA PHE A 3 -13.008 -11.107 3.668 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -15.670 -9.930 2.866 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -14.898 -11.055 1.768 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -15.860 -10.655 5.372 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -15.033 -13.385 2.160 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -16.601 -12.548 6.790 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -15.774 -15.279 3.579 1.00 0.00 H new ATOM 0 HZ PHE A 3 -16.559 -14.861 5.894 1.00 0.00 H new ATOM 57 N CYS A 4 -11.596 -10.050 1.886 1.00 0.00 N ATOM 58 CA CYS A 4 -10.806 -9.481 0.759 1.00 0.00 C ATOM 59 C CYS A 4 -11.658 -9.451 -0.508 1.00 0.00 C ATOM 60 O CYS A 4 -12.488 -10.309 -0.732 1.00 0.00 O ATOM 61 CB CYS A 4 -9.567 -10.342 0.519 1.00 0.00 C ATOM 62 SG CYS A 4 -8.619 -9.657 -0.861 1.00 0.00 S ATOM 0 H CYS A 4 -11.112 -10.756 2.441 1.00 0.00 H new ATOM 0 HA CYS A 4 -10.502 -8.465 1.011 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -8.952 -10.372 1.418 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -9.861 -11.368 0.299 1.00 0.00 H new ATOM 0 HG CYS A 4 -7.486 -10.286 -0.964 1.00 0.00 H new ATOM 67 N ASP A 5 -11.459 -8.464 -1.337 1.00 0.00 N ATOM 68 CA ASP A 5 -12.256 -8.370 -2.586 1.00 0.00 C ATOM 69 C ASP A 5 -11.621 -9.238 -3.675 1.00 0.00 C ATOM 70 O ASP A 5 -12.295 -9.706 -4.571 1.00 0.00 O ATOM 71 CB ASP A 5 -12.297 -6.915 -3.057 1.00 0.00 C ATOM 72 CG ASP A 5 -13.713 -6.362 -2.891 1.00 0.00 C ATOM 73 OD1 ASP A 5 -14.640 -7.023 -3.330 1.00 0.00 O ATOM 74 OD2 ASP A 5 -13.847 -5.287 -2.329 1.00 0.00 O ATOM 0 H ASP A 5 -10.777 -7.718 -1.201 1.00 0.00 H new ATOM 0 HA ASP A 5 -13.269 -8.721 -2.391 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -11.592 -6.316 -2.481 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -11.991 -6.851 -4.101 1.00 0.00 H new ATOM 79 N LYS A 6 -10.330 -9.454 -3.610 1.00 0.00 N ATOM 80 CA LYS A 6 -9.662 -10.287 -4.650 1.00 0.00 C ATOM 81 C LYS A 6 -9.473 -11.710 -4.129 1.00 0.00 C ATOM 82 O LYS A 6 -9.860 -12.673 -4.760 1.00 0.00 O ATOM 83 CB LYS A 6 -8.295 -9.678 -4.983 1.00 0.00 C ATOM 84 CG LYS A 6 -8.018 -9.779 -6.491 1.00 0.00 C ATOM 85 CD LYS A 6 -7.927 -11.251 -6.919 1.00 0.00 C ATOM 86 CE LYS A 6 -6.754 -11.934 -6.209 1.00 0.00 C ATOM 87 NZ LYS A 6 -6.216 -13.021 -7.075 1.00 0.00 N ATOM 0 H LYS A 6 -9.714 -9.090 -2.883 1.00 0.00 H new ATOM 0 HA LYS A 6 -10.281 -10.313 -5.547 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -8.269 -8.634 -4.671 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.513 -10.196 -4.427 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -8.811 -9.280 -7.048 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -7.087 -9.265 -6.732 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -8.857 -11.766 -6.679 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -7.796 -11.316 -7.999 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.972 -11.206 -5.992 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -7.082 -12.344 -5.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -5.419 -13.486 -6.594 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -6.964 -13.720 -7.260 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -5.889 -12.617 -7.976 1.00 0.00 H new ATOM 101 N CYS A 7 -8.870 -11.848 -2.985 1.00 0.00 N ATOM 102 CA CYS A 7 -8.639 -13.208 -2.422 1.00 0.00 C ATOM 103 C CYS A 7 -9.947 -13.784 -1.874 1.00 0.00 C ATOM 104 O CYS A 7 -10.135 -14.984 -1.835 1.00 0.00 O ATOM 105 CB CYS A 7 -7.609 -13.114 -1.297 1.00 0.00 C ATOM 106 SG CYS A 7 -6.267 -12.016 -1.812 1.00 0.00 S ATOM 0 H CYS A 7 -8.525 -11.077 -2.412 1.00 0.00 H new ATOM 0 HA CYS A 7 -8.270 -13.865 -3.209 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -8.078 -12.734 -0.389 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -7.216 -14.104 -1.063 1.00 0.00 H new ATOM 0 HG CYS A 7 -6.005 -11.173 -0.857 1.00 0.00 H new ATOM 111 N GLY A 8 -10.854 -12.947 -1.455 1.00 0.00 N ATOM 112 CA GLY A 8 -12.146 -13.460 -0.916 1.00 0.00 C ATOM 113 C GLY A 8 -11.921 -14.082 0.465 1.00 0.00 C ATOM 114 O GLY A 8 -12.810 -14.680 1.037 1.00 0.00 O ATOM 0 H GLY A 8 -10.758 -11.932 -1.462 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -12.869 -12.648 -0.846 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -12.565 -14.202 -1.595 1.00 0.00 H new ATOM 118 N LEU A 9 -10.741 -13.938 1.008 1.00 0.00 N ATOM 119 CA LEU A 9 -10.460 -14.513 2.356 1.00 0.00 C ATOM 120 C LEU A 9 -10.659 -13.417 3.404 1.00 0.00 C ATOM 121 O LEU A 9 -10.611 -12.244 3.090 1.00 0.00 O ATOM 122 CB LEU A 9 -9.013 -15.015 2.402 1.00 0.00 C ATOM 123 CG LEU A 9 -8.991 -16.532 2.204 1.00 0.00 C ATOM 124 CD1 LEU A 9 -9.629 -16.881 0.859 1.00 0.00 C ATOM 125 CD2 LEU A 9 -7.543 -17.028 2.225 1.00 0.00 C ATOM 0 H LEU A 9 -9.959 -13.446 0.576 1.00 0.00 H new ATOM 0 HA LEU A 9 -11.133 -15.346 2.558 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -8.423 -14.528 1.625 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -8.557 -14.756 3.358 1.00 0.00 H new ATOM 0 HG LEU A 9 -9.552 -17.011 3.007 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -9.613 -17.962 0.718 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -10.660 -16.528 0.843 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -9.069 -16.402 0.056 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -7.527 -18.109 2.084 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -6.983 -16.549 1.422 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -7.087 -16.780 3.184 1.00 0.00 H new ATOM 137 N PRO A 10 -10.890 -13.781 4.640 1.00 0.00 N ATOM 138 CA PRO A 10 -11.104 -12.787 5.723 1.00 0.00 C ATOM 139 C PRO A 10 -9.843 -11.989 6.040 1.00 0.00 C ATOM 140 O PRO A 10 -8.983 -12.404 6.792 1.00 0.00 O ATOM 141 CB PRO A 10 -11.544 -13.607 6.921 1.00 0.00 C ATOM 142 CG PRO A 10 -11.066 -14.999 6.661 1.00 0.00 C ATOM 143 CD PRO A 10 -10.971 -15.162 5.140 1.00 0.00 C ATOM 0 HA PRO A 10 -11.843 -12.041 5.431 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -11.116 -13.213 7.843 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -12.628 -13.581 7.036 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -10.096 -15.167 7.128 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -11.755 -15.729 7.085 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -10.094 -15.742 4.855 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -11.841 -15.682 4.739 1.00 0.00 H new ATOM 151 N ILE A 11 -9.755 -10.839 5.458 1.00 0.00 N ATOM 152 CA ILE A 11 -8.593 -9.936 5.665 1.00 0.00 C ATOM 153 C ILE A 11 -8.178 -9.930 7.138 1.00 0.00 C ATOM 154 O ILE A 11 -8.812 -9.312 7.972 1.00 0.00 O ATOM 155 CB ILE A 11 -9.016 -8.527 5.211 1.00 0.00 C ATOM 156 CG1 ILE A 11 -9.304 -8.579 3.715 1.00 0.00 C ATOM 157 CG2 ILE A 11 -7.910 -7.494 5.451 1.00 0.00 C ATOM 158 CD1 ILE A 11 -9.975 -7.278 3.278 1.00 0.00 C ATOM 0 H ILE A 11 -10.463 -10.470 4.824 1.00 0.00 H new ATOM 0 HA ILE A 11 -7.734 -10.277 5.087 1.00 0.00 H new ATOM 0 HB ILE A 11 -9.892 -8.228 5.786 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -8.377 -8.726 3.161 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -9.950 -9.427 3.488 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -8.249 -6.513 5.117 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -7.674 -7.454 6.514 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -7.018 -7.779 4.893 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -10.181 -7.316 2.208 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -10.910 -7.150 3.823 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -9.314 -6.438 3.491 1.00 0.00 H new ATOM 170 N LYS A 12 -7.097 -10.589 7.456 1.00 0.00 N ATOM 171 CA LYS A 12 -6.616 -10.592 8.864 1.00 0.00 C ATOM 172 C LYS A 12 -5.951 -9.243 9.130 1.00 0.00 C ATOM 173 O LYS A 12 -6.000 -8.710 10.220 1.00 0.00 O ATOM 174 CB LYS A 12 -5.599 -11.720 9.060 1.00 0.00 C ATOM 175 CG LYS A 12 -6.049 -12.954 8.277 1.00 0.00 C ATOM 176 CD LYS A 12 -5.540 -14.216 8.975 1.00 0.00 C ATOM 177 CE LYS A 12 -4.020 -14.134 9.134 1.00 0.00 C ATOM 178 NZ LYS A 12 -3.691 -13.510 10.447 1.00 0.00 N ATOM 0 H LYS A 12 -6.527 -11.125 6.801 1.00 0.00 H new ATOM 0 HA LYS A 12 -7.446 -10.751 9.553 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.614 -11.399 8.720 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -5.507 -11.962 10.119 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -7.137 -12.977 8.208 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.666 -12.910 7.257 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.013 -14.320 9.951 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.808 -15.099 8.395 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -3.583 -15.131 9.073 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -3.590 -13.547 8.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -2.912 -14.034 10.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -3.403 -12.522 10.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -4.528 -13.538 11.064 1.00 0.00 H new ATOM 192 N VAL A 13 -5.350 -8.681 8.113 1.00 0.00 N ATOM 193 CA VAL A 13 -4.695 -7.357 8.245 1.00 0.00 C ATOM 194 C VAL A 13 -5.077 -6.538 7.018 1.00 0.00 C ATOM 195 O VAL A 13 -5.263 -7.074 5.947 1.00 0.00 O ATOM 196 CB VAL A 13 -3.183 -7.531 8.290 1.00 0.00 C ATOM 197 CG1 VAL A 13 -2.557 -6.386 9.087 1.00 0.00 C ATOM 198 CG2 VAL A 13 -2.839 -8.866 8.953 1.00 0.00 C ATOM 0 H VAL A 13 -5.288 -9.096 7.183 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.014 -6.859 9.161 1.00 0.00 H new ATOM 0 HB VAL A 13 -2.789 -7.520 7.274 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -1.475 -6.513 9.118 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -2.797 -5.436 8.609 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -2.952 -6.391 10.103 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -1.756 -8.988 8.984 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -3.235 -8.881 9.968 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -3.280 -9.681 8.380 1.00 0.00 H new ATOM 208 N TYR A 14 -5.220 -5.256 7.153 1.00 0.00 N ATOM 209 CA TYR A 14 -5.626 -4.440 5.978 1.00 0.00 C ATOM 210 C TYR A 14 -4.420 -4.098 5.114 1.00 0.00 C ATOM 211 O TYR A 14 -3.633 -3.228 5.434 1.00 0.00 O ATOM 212 CB TYR A 14 -6.281 -3.154 6.464 1.00 0.00 C ATOM 213 CG TYR A 14 -7.766 -3.370 6.696 1.00 0.00 C ATOM 214 CD1 TYR A 14 -8.259 -4.615 7.125 1.00 0.00 C ATOM 215 CD2 TYR A 14 -8.654 -2.312 6.481 1.00 0.00 C ATOM 216 CE1 TYR A 14 -9.632 -4.791 7.332 1.00 0.00 C ATOM 217 CE2 TYR A 14 -10.027 -2.490 6.688 1.00 0.00 C ATOM 218 CZ TYR A 14 -10.516 -3.730 7.114 1.00 0.00 C ATOM 219 OH TYR A 14 -11.869 -3.904 7.318 1.00 0.00 O ATOM 0 H TYR A 14 -5.075 -4.737 8.019 1.00 0.00 H new ATOM 0 HA TYR A 14 -6.330 -5.017 5.378 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -5.807 -2.824 7.388 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -6.133 -2.363 5.729 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -7.578 -5.436 7.295 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -8.279 -1.353 6.154 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -10.009 -5.748 7.661 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -10.709 -1.670 6.519 1.00 0.00 H new ATOM 0 HH TYR A 14 -12.309 -3.029 7.358 1.00 0.00 H new ATOM 229 N GLY A 15 -4.289 -4.762 4.003 1.00 0.00 N ATOM 230 CA GLY A 15 -3.162 -4.467 3.085 1.00 0.00 C ATOM 231 C GLY A 15 -3.512 -3.210 2.308 1.00 0.00 C ATOM 232 O GLY A 15 -4.136 -3.267 1.271 1.00 0.00 O ATOM 0 H GLY A 15 -4.919 -5.501 3.691 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -2.239 -4.324 3.647 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -2.995 -5.302 2.405 1.00 0.00 H new ATOM 236 N ARG A 16 -3.131 -2.077 2.817 1.00 0.00 N ATOM 237 CA ARG A 16 -3.466 -0.796 2.130 1.00 0.00 C ATOM 238 C ARG A 16 -2.534 -0.578 0.944 1.00 0.00 C ATOM 239 O ARG A 16 -1.338 -0.750 1.049 1.00 0.00 O ATOM 240 CB ARG A 16 -3.317 0.364 3.116 1.00 0.00 C ATOM 241 CG ARG A 16 -3.596 1.686 2.398 1.00 0.00 C ATOM 242 CD ARG A 16 -4.528 2.543 3.256 1.00 0.00 C ATOM 243 NE ARG A 16 -4.704 3.877 2.618 1.00 0.00 N ATOM 244 CZ ARG A 16 -3.800 4.804 2.782 1.00 0.00 C ATOM 245 NH1 ARG A 16 -2.737 4.560 3.500 1.00 0.00 N ATOM 246 NH2 ARG A 16 -3.957 5.974 2.227 1.00 0.00 N ATOM 0 H ARG A 16 -2.600 -1.978 3.682 1.00 0.00 H new ATOM 0 HA ARG A 16 -4.494 -0.843 1.770 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -4.009 0.238 3.949 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -2.311 0.371 3.535 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -2.662 2.217 2.214 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -4.051 1.496 1.426 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -5.494 2.050 3.366 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -4.114 2.659 4.257 1.00 0.00 H new ATOM 0 HE ARG A 16 -5.532 4.066 2.053 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -2.613 3.645 3.933 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -2.031 5.285 3.628 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -4.786 6.165 1.665 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -3.250 6.698 2.355 1.00 0.00 H new ATOM 260 N MET A 17 -3.081 -0.191 -0.182 1.00 0.00 N ATOM 261 CA MET A 17 -2.242 0.050 -1.390 1.00 0.00 C ATOM 262 C MET A 17 -2.463 1.476 -1.897 1.00 0.00 C ATOM 263 O MET A 17 -3.588 1.913 -2.073 1.00 0.00 O ATOM 264 CB MET A 17 -2.634 -0.931 -2.494 1.00 0.00 C ATOM 265 CG MET A 17 -3.133 -2.232 -1.870 1.00 0.00 C ATOM 266 SD MET A 17 -3.314 -3.486 -3.164 1.00 0.00 S ATOM 267 CE MET A 17 -1.564 -3.701 -3.568 1.00 0.00 C ATOM 0 H MET A 17 -4.080 -0.031 -0.314 1.00 0.00 H new ATOM 0 HA MET A 17 -1.194 -0.090 -1.125 1.00 0.00 H new ATOM 0 HB2 MET A 17 -3.411 -0.496 -3.122 1.00 0.00 H new ATOM 0 HB3 MET A 17 -1.778 -1.130 -3.138 1.00 0.00 H new ATOM 0 HG2 MET A 17 -2.432 -2.576 -1.110 1.00 0.00 H new ATOM 0 HG3 MET A 17 -4.088 -2.067 -1.372 1.00 0.00 H new ATOM 0 HE1 MET A 17 -1.345 -4.762 -3.684 1.00 0.00 H new ATOM 0 HE2 MET A 17 -1.339 -3.180 -4.498 1.00 0.00 H new ATOM 0 HE3 MET A 17 -0.952 -3.290 -2.765 1.00 0.00 H new ATOM 277 N ILE A 18 -1.390 2.190 -2.142 1.00 0.00 N ATOM 278 CA ILE A 18 -1.495 3.588 -2.649 1.00 0.00 C ATOM 279 C ILE A 18 -0.945 3.641 -4.082 1.00 0.00 C ATOM 280 O ILE A 18 -0.157 2.804 -4.465 1.00 0.00 O ATOM 281 CB ILE A 18 -0.660 4.516 -1.758 1.00 0.00 C ATOM 282 CG1 ILE A 18 0.437 3.718 -1.065 1.00 0.00 C ATOM 283 CG2 ILE A 18 -1.556 5.155 -0.696 1.00 0.00 C ATOM 284 CD1 ILE A 18 1.353 4.668 -0.290 1.00 0.00 C ATOM 0 H ILE A 18 -0.436 1.856 -2.009 1.00 0.00 H new ATOM 0 HA ILE A 18 -2.537 3.907 -2.636 1.00 0.00 H new ATOM 0 HB ILE A 18 -0.212 5.292 -2.378 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -0.004 2.988 -0.386 1.00 0.00 H new ATOM 0 HG13 ILE A 18 1.015 3.160 -1.802 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -0.959 5.814 -0.065 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -2.342 5.733 -1.183 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -2.006 4.375 -0.083 1.00 0.00 H new ATOM 0 HD11 ILE A 18 2.137 4.095 0.205 1.00 0.00 H new ATOM 0 HD12 ILE A 18 1.805 5.381 -0.980 1.00 0.00 H new ATOM 0 HD13 ILE A 18 0.770 5.206 0.458 1.00 0.00 H new ATOM 296 N PRO A 19 -1.345 4.614 -4.872 1.00 0.00 N ATOM 297 CA PRO A 19 -2.310 5.676 -4.467 1.00 0.00 C ATOM 298 C PRO A 19 -3.751 5.179 -4.553 1.00 0.00 C ATOM 299 O PRO A 19 -4.692 5.904 -4.295 1.00 0.00 O ATOM 300 CB PRO A 19 -2.066 6.786 -5.487 1.00 0.00 C ATOM 301 CG PRO A 19 -1.590 6.089 -6.718 1.00 0.00 C ATOM 302 CD PRO A 19 -0.904 4.796 -6.266 1.00 0.00 C ATOM 0 HA PRO A 19 -2.168 5.998 -3.435 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -2.979 7.349 -5.682 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -1.323 7.497 -5.125 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -2.425 5.870 -7.384 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -0.896 6.719 -7.274 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -1.198 3.951 -6.889 1.00 0.00 H new ATOM 0 HD3 PRO A 19 0.181 4.878 -6.332 1.00 0.00 H new ATOM 310 N CYS A 20 -3.923 3.939 -4.910 1.00 0.00 N ATOM 311 CA CYS A 20 -5.291 3.371 -5.014 1.00 0.00 C ATOM 312 C CYS A 20 -6.022 3.601 -3.695 1.00 0.00 C ATOM 313 O CYS A 20 -7.212 3.842 -3.662 1.00 0.00 O ATOM 314 CB CYS A 20 -5.188 1.869 -5.285 1.00 0.00 C ATOM 315 SG CYS A 20 -6.390 1.389 -6.550 1.00 0.00 S ATOM 0 H CYS A 20 -3.168 3.291 -5.136 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.837 3.852 -5.826 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.180 1.618 -5.615 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -5.371 1.311 -4.367 1.00 0.00 H new ATOM 0 HG CYS A 20 -7.503 1.034 -5.979 1.00 0.00 H new ATOM 320 N LYS A 21 -5.313 3.513 -2.605 1.00 0.00 N ATOM 321 CA LYS A 21 -5.954 3.707 -1.283 1.00 0.00 C ATOM 322 C LYS A 21 -6.938 2.567 -1.079 1.00 0.00 C ATOM 323 O LYS A 21 -7.923 2.692 -0.380 1.00 0.00 O ATOM 324 CB LYS A 21 -6.693 5.047 -1.251 1.00 0.00 C ATOM 325 CG LYS A 21 -6.312 5.803 0.021 1.00 0.00 C ATOM 326 CD LYS A 21 -7.236 7.010 0.195 1.00 0.00 C ATOM 327 CE LYS A 21 -6.412 8.231 0.605 1.00 0.00 C ATOM 328 NZ LYS A 21 -5.398 8.524 -0.447 1.00 0.00 N ATOM 0 H LYS A 21 -4.313 3.314 -2.577 1.00 0.00 H new ATOM 0 HA LYS A 21 -5.205 3.713 -0.492 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -6.436 5.638 -2.130 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -7.770 4.882 -1.281 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -6.391 5.144 0.886 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -5.274 6.132 -0.036 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -7.766 7.212 -0.736 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -7.991 6.797 0.952 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -7.065 9.093 0.746 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -5.918 8.046 1.559 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -5.214 9.547 -0.477 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -4.515 8.020 -0.228 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -5.756 8.209 -1.371 1.00 0.00 H new ATOM 342 N HIS A 22 -6.675 1.452 -1.705 1.00 0.00 N ATOM 343 CA HIS A 22 -7.596 0.293 -1.572 1.00 0.00 C ATOM 344 C HIS A 22 -7.113 -0.616 -0.445 1.00 0.00 C ATOM 345 O HIS A 22 -6.201 -0.275 0.281 1.00 0.00 O ATOM 346 CB HIS A 22 -7.637 -0.489 -2.885 1.00 0.00 C ATOM 347 CG HIS A 22 -8.718 0.074 -3.764 1.00 0.00 C ATOM 348 ND1 HIS A 22 -8.497 0.393 -5.096 1.00 0.00 N ATOM 349 CD2 HIS A 22 -10.034 0.382 -3.518 1.00 0.00 C ATOM 350 CE1 HIS A 22 -9.651 0.871 -5.597 1.00 0.00 C ATOM 351 NE2 HIS A 22 -10.616 0.885 -4.676 1.00 0.00 N ATOM 0 H HIS A 22 -5.863 1.296 -2.302 1.00 0.00 H new ATOM 0 HA HIS A 22 -8.598 0.654 -1.341 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -6.673 -0.426 -3.389 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -7.826 -1.544 -2.688 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -10.538 0.253 -2.572 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -9.780 1.202 -6.617 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -11.579 1.199 -4.796 1.00 0.00 H new ATOM 359 N VAL A 23 -7.715 -1.768 -0.289 1.00 0.00 N ATOM 360 CA VAL A 23 -7.278 -2.685 0.801 1.00 0.00 C ATOM 361 C VAL A 23 -7.387 -4.144 0.363 1.00 0.00 C ATOM 362 O VAL A 23 -8.209 -4.505 -0.456 1.00 0.00 O ATOM 363 CB VAL A 23 -8.147 -2.471 2.034 1.00 0.00 C ATOM 364 CG1 VAL A 23 -7.361 -1.660 3.058 1.00 0.00 C ATOM 365 CG2 VAL A 23 -9.417 -1.715 1.642 1.00 0.00 C ATOM 0 H VAL A 23 -8.484 -2.109 -0.866 1.00 0.00 H new ATOM 0 HA VAL A 23 -6.237 -2.463 1.034 1.00 0.00 H new ATOM 0 HB VAL A 23 -8.425 -3.434 2.462 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -7.975 -1.501 3.945 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -6.457 -2.202 3.335 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -7.089 -0.696 2.628 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -10.037 -1.563 2.525 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -9.148 -0.748 1.217 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -9.972 -2.294 0.904 1.00 0.00 H new ATOM 375 N PHE A 24 -6.560 -4.985 0.923 1.00 0.00 N ATOM 376 CA PHE A 24 -6.594 -6.437 0.574 1.00 0.00 C ATOM 377 C PHE A 24 -5.849 -7.207 1.657 1.00 0.00 C ATOM 378 O PHE A 24 -5.135 -6.629 2.452 1.00 0.00 O ATOM 379 CB PHE A 24 -5.878 -6.700 -0.754 1.00 0.00 C ATOM 380 CG PHE A 24 -6.395 -5.797 -1.843 1.00 0.00 C ATOM 381 CD1 PHE A 24 -5.852 -4.519 -2.001 1.00 0.00 C ATOM 382 CD2 PHE A 24 -7.390 -6.248 -2.715 1.00 0.00 C ATOM 383 CE1 PHE A 24 -6.307 -3.686 -3.028 1.00 0.00 C ATOM 384 CE2 PHE A 24 -7.842 -5.420 -3.748 1.00 0.00 C ATOM 385 CZ PHE A 24 -7.302 -4.139 -3.906 1.00 0.00 C ATOM 0 H PHE A 24 -5.855 -4.727 1.614 1.00 0.00 H new ATOM 0 HA PHE A 24 -7.635 -6.750 0.492 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -4.806 -6.545 -0.629 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -6.018 -7.741 -1.045 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -5.080 -4.174 -1.329 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -7.810 -7.235 -2.591 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -5.893 -2.695 -3.145 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -8.608 -5.770 -4.424 1.00 0.00 H new ATOM 0 HZ PHE A 24 -7.651 -3.500 -4.703 1.00 0.00 H new ATOM 395 N CYS A 25 -5.978 -8.501 1.693 1.00 0.00 N ATOM 396 CA CYS A 25 -5.228 -9.260 2.730 1.00 0.00 C ATOM 397 C CYS A 25 -3.747 -8.908 2.592 1.00 0.00 C ATOM 398 O CYS A 25 -3.109 -9.248 1.615 1.00 0.00 O ATOM 399 CB CYS A 25 -5.425 -10.770 2.549 1.00 0.00 C ATOM 400 SG CYS A 25 -6.414 -11.101 1.074 1.00 0.00 S ATOM 0 H CYS A 25 -6.557 -9.058 1.064 1.00 0.00 H new ATOM 0 HA CYS A 25 -5.596 -8.993 3.721 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -4.456 -11.262 2.464 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -5.918 -11.187 3.427 1.00 0.00 H new ATOM 0 HG CYS A 25 -5.881 -12.080 0.405 1.00 0.00 H new ATOM 405 N TYR A 26 -3.199 -8.216 3.555 1.00 0.00 N ATOM 406 CA TYR A 26 -1.759 -7.829 3.467 1.00 0.00 C ATOM 407 C TYR A 26 -0.926 -9.034 3.041 1.00 0.00 C ATOM 408 O TYR A 26 0.159 -8.891 2.521 1.00 0.00 O ATOM 409 CB TYR A 26 -1.285 -7.304 4.826 1.00 0.00 C ATOM 410 CG TYR A 26 0.151 -6.820 4.733 1.00 0.00 C ATOM 411 CD1 TYR A 26 0.503 -5.784 3.851 1.00 0.00 C ATOM 412 CD2 TYR A 26 1.133 -7.409 5.539 1.00 0.00 C ATOM 413 CE1 TYR A 26 1.831 -5.346 3.781 1.00 0.00 C ATOM 414 CE2 TYR A 26 2.460 -6.969 5.465 1.00 0.00 C ATOM 415 CZ TYR A 26 2.809 -5.938 4.586 1.00 0.00 C ATOM 416 OH TYR A 26 4.118 -5.506 4.514 1.00 0.00 O ATOM 0 H TYR A 26 -3.683 -7.902 4.396 1.00 0.00 H new ATOM 0 HA TYR A 26 -1.638 -7.041 2.723 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -1.930 -6.489 5.153 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -1.362 -8.092 5.575 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -0.251 -5.326 3.227 1.00 0.00 H new ATOM 0 HD2 TYR A 26 0.866 -8.204 6.219 1.00 0.00 H new ATOM 0 HE1 TYR A 26 2.101 -4.549 3.104 1.00 0.00 H new ATOM 0 HE2 TYR A 26 3.215 -7.426 6.087 1.00 0.00 H new ATOM 0 HH TYR A 26 4.668 -6.022 5.140 1.00 0.00 H new ATOM 426 N ASP A 27 -1.431 -10.220 3.226 1.00 0.00 N ATOM 427 CA ASP A 27 -0.662 -11.415 2.794 1.00 0.00 C ATOM 428 C ASP A 27 -0.739 -11.498 1.274 1.00 0.00 C ATOM 429 O ASP A 27 0.210 -11.843 0.599 1.00 0.00 O ATOM 430 CB ASP A 27 -1.261 -12.678 3.418 1.00 0.00 C ATOM 431 CG ASP A 27 -0.165 -13.729 3.595 1.00 0.00 C ATOM 432 OD1 ASP A 27 0.573 -13.632 4.561 1.00 0.00 O ATOM 433 OD2 ASP A 27 -0.081 -14.615 2.760 1.00 0.00 O ATOM 0 H ASP A 27 -2.336 -10.412 3.655 1.00 0.00 H new ATOM 0 HA ASP A 27 0.376 -11.334 3.117 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -1.712 -12.442 4.382 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -2.055 -13.069 2.782 1.00 0.00 H new ATOM 438 N CYS A 28 -1.868 -11.165 0.727 1.00 0.00 N ATOM 439 CA CYS A 28 -2.007 -11.198 -0.745 1.00 0.00 C ATOM 440 C CYS A 28 -1.464 -9.891 -1.312 1.00 0.00 C ATOM 441 O CYS A 28 -1.073 -9.812 -2.460 1.00 0.00 O ATOM 442 CB CYS A 28 -3.476 -11.363 -1.128 1.00 0.00 C ATOM 443 SG CYS A 28 -4.134 -9.775 -1.696 1.00 0.00 S ATOM 0 H CYS A 28 -2.701 -10.871 1.238 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.448 -12.041 -1.152 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -3.576 -12.112 -1.913 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -4.048 -11.720 -0.272 1.00 0.00 H new ATOM 0 HG CYS A 28 -5.353 -9.936 -2.117 1.00 0.00 H new ATOM 448 N ALA A 29 -1.423 -8.863 -0.508 1.00 0.00 N ATOM 449 CA ALA A 29 -0.893 -7.571 -0.994 1.00 0.00 C ATOM 450 C ALA A 29 0.616 -7.714 -1.179 1.00 0.00 C ATOM 451 O ALA A 29 1.197 -7.146 -2.084 1.00 0.00 O ATOM 452 CB ALA A 29 -1.214 -6.471 0.029 1.00 0.00 C ATOM 0 H ALA A 29 -1.735 -8.869 0.463 1.00 0.00 H new ATOM 0 HA ALA A 29 -1.351 -7.298 -1.945 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -0.824 -5.518 -0.327 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -2.294 -6.397 0.156 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.752 -6.717 0.985 1.00 0.00 H new ATOM 458 N ILE A 30 1.259 -8.489 -0.343 1.00 0.00 N ATOM 459 CA ILE A 30 2.719 -8.674 -0.500 1.00 0.00 C ATOM 460 C ILE A 30 2.971 -9.711 -1.584 1.00 0.00 C ATOM 461 O ILE A 30 3.901 -9.599 -2.358 1.00 0.00 O ATOM 462 CB ILE A 30 3.330 -9.114 0.827 1.00 0.00 C ATOM 463 CG1 ILE A 30 2.749 -10.455 1.282 1.00 0.00 C ATOM 464 CG2 ILE A 30 2.999 -8.058 1.865 1.00 0.00 C ATOM 465 CD1 ILE A 30 3.451 -10.905 2.566 1.00 0.00 C ATOM 0 H ILE A 30 0.833 -8.995 0.434 1.00 0.00 H new ATOM 0 HA ILE A 30 3.187 -7.734 -0.793 1.00 0.00 H new ATOM 0 HB ILE A 30 4.407 -9.231 0.707 1.00 0.00 H new ATOM 0 HG12 ILE A 30 1.677 -10.359 1.455 1.00 0.00 H new ATOM 0 HG13 ILE A 30 2.880 -11.204 0.501 1.00 0.00 H new ATOM 0 HG21 ILE A 30 3.424 -8.347 2.826 1.00 0.00 H new ATOM 0 HG22 ILE A 30 3.418 -7.100 1.556 1.00 0.00 H new ATOM 0 HG23 ILE A 30 1.917 -7.967 1.960 1.00 0.00 H new ATOM 0 HD11 ILE A 30 3.038 -11.860 2.891 1.00 0.00 H new ATOM 0 HD12 ILE A 30 4.519 -11.017 2.377 1.00 0.00 H new ATOM 0 HD13 ILE A 30 3.297 -10.159 3.346 1.00 0.00 H new ATOM 477 N LEU A 31 2.139 -10.714 -1.672 1.00 0.00 N ATOM 478 CA LEU A 31 2.351 -11.722 -2.744 1.00 0.00 C ATOM 479 C LEU A 31 2.159 -11.019 -4.083 1.00 0.00 C ATOM 480 O LEU A 31 2.859 -11.273 -5.042 1.00 0.00 O ATOM 481 CB LEU A 31 1.347 -12.869 -2.614 1.00 0.00 C ATOM 482 CG LEU A 31 1.712 -13.747 -1.411 1.00 0.00 C ATOM 483 CD1 LEU A 31 0.603 -14.775 -1.177 1.00 0.00 C ATOM 484 CD2 LEU A 31 3.036 -14.481 -1.670 1.00 0.00 C ATOM 0 H LEU A 31 1.339 -10.876 -1.061 1.00 0.00 H new ATOM 0 HA LEU A 31 3.353 -12.144 -2.666 1.00 0.00 H new ATOM 0 HB2 LEU A 31 0.340 -12.470 -2.492 1.00 0.00 H new ATOM 0 HB3 LEU A 31 1.345 -13.467 -3.525 1.00 0.00 H new ATOM 0 HG LEU A 31 1.823 -13.113 -0.532 1.00 0.00 H new ATOM 0 HD11 LEU A 31 0.861 -15.400 -0.322 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -0.336 -14.258 -0.979 1.00 0.00 H new ATOM 0 HD13 LEU A 31 0.493 -15.400 -2.063 1.00 0.00 H new ATOM 0 HD21 LEU A 31 3.283 -15.101 -0.808 1.00 0.00 H new ATOM 0 HD22 LEU A 31 2.936 -15.112 -2.553 1.00 0.00 H new ATOM 0 HD23 LEU A 31 3.830 -13.752 -1.833 1.00 0.00 H new ATOM 496 N HIS A 32 1.222 -10.110 -4.148 1.00 0.00 N ATOM 497 CA HIS A 32 0.998 -9.369 -5.416 1.00 0.00 C ATOM 498 C HIS A 32 2.185 -8.438 -5.648 1.00 0.00 C ATOM 499 O HIS A 32 2.594 -8.198 -6.767 1.00 0.00 O ATOM 500 CB HIS A 32 -0.288 -8.546 -5.312 1.00 0.00 C ATOM 501 CG HIS A 32 -1.430 -9.319 -5.912 1.00 0.00 C ATOM 502 ND1 HIS A 32 -1.774 -9.210 -7.253 1.00 0.00 N ATOM 503 CD2 HIS A 32 -2.316 -10.218 -5.370 1.00 0.00 C ATOM 504 CE1 HIS A 32 -2.826 -10.022 -7.469 1.00 0.00 C ATOM 505 NE2 HIS A 32 -3.193 -10.657 -6.355 1.00 0.00 N ATOM 0 H HIS A 32 0.605 -9.852 -3.378 1.00 0.00 H new ATOM 0 HA HIS A 32 0.903 -10.069 -6.246 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -0.501 -8.315 -4.268 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -0.166 -7.595 -5.831 1.00 0.00 H new ATOM 0 HD1 HIS A 32 -1.314 -8.622 -7.948 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -2.329 -10.535 -4.338 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -3.312 -10.144 -8.426 1.00 0.00 H new ATOM 514 N GLU A 33 2.750 -7.917 -4.591 1.00 0.00 N ATOM 515 CA GLU A 33 3.918 -7.008 -4.745 1.00 0.00 C ATOM 516 C GLU A 33 5.134 -7.829 -5.175 1.00 0.00 C ATOM 517 O GLU A 33 5.966 -7.378 -5.935 1.00 0.00 O ATOM 518 CB GLU A 33 4.184 -6.285 -3.411 1.00 0.00 C ATOM 519 CG GLU A 33 5.482 -6.775 -2.749 1.00 0.00 C ATOM 520 CD GLU A 33 5.620 -6.119 -1.374 1.00 0.00 C ATOM 521 OE1 GLU A 33 5.753 -4.908 -1.328 1.00 0.00 O ATOM 522 OE2 GLU A 33 5.591 -6.840 -0.390 1.00 0.00 O ATOM 0 H GLU A 33 2.452 -8.083 -3.630 1.00 0.00 H new ATOM 0 HA GLU A 33 3.715 -6.256 -5.508 1.00 0.00 H new ATOM 0 HB2 GLU A 33 4.247 -5.211 -3.585 1.00 0.00 H new ATOM 0 HB3 GLU A 33 3.346 -6.449 -2.734 1.00 0.00 H new ATOM 0 HG2 GLU A 33 5.466 -7.860 -2.648 1.00 0.00 H new ATOM 0 HG3 GLU A 33 6.340 -6.525 -3.373 1.00 0.00 H new ATOM 529 N LYS A 34 5.244 -9.037 -4.698 1.00 0.00 N ATOM 530 CA LYS A 34 6.404 -9.878 -5.089 1.00 0.00 C ATOM 531 C LYS A 34 6.206 -10.343 -6.529 1.00 0.00 C ATOM 532 O LYS A 34 7.149 -10.651 -7.230 1.00 0.00 O ATOM 533 CB LYS A 34 6.492 -11.093 -4.164 1.00 0.00 C ATOM 534 CG LYS A 34 7.405 -10.770 -2.979 1.00 0.00 C ATOM 535 CD LYS A 34 7.028 -11.652 -1.788 1.00 0.00 C ATOM 536 CE LYS A 34 8.221 -11.763 -0.836 1.00 0.00 C ATOM 537 NZ LYS A 34 7.728 -11.961 0.556 1.00 0.00 N ATOM 0 H LYS A 34 4.583 -9.475 -4.057 1.00 0.00 H new ATOM 0 HA LYS A 34 7.326 -9.302 -5.007 1.00 0.00 H new ATOM 0 HB2 LYS A 34 5.498 -11.364 -3.807 1.00 0.00 H new ATOM 0 HB3 LYS A 34 6.880 -11.952 -4.711 1.00 0.00 H new ATOM 0 HG2 LYS A 34 8.447 -10.937 -3.253 1.00 0.00 H new ATOM 0 HG3 LYS A 34 7.311 -9.718 -2.710 1.00 0.00 H new ATOM 0 HD2 LYS A 34 6.170 -11.228 -1.265 1.00 0.00 H new ATOM 0 HD3 LYS A 34 6.733 -12.642 -2.135 1.00 0.00 H new ATOM 0 HE2 LYS A 34 8.858 -12.597 -1.130 1.00 0.00 H new ATOM 0 HE3 LYS A 34 8.830 -10.861 -0.893 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 8.538 -12.037 1.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 7.137 -11.151 0.833 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 7.164 -12.834 0.604 1.00 0.00 H new ATOM 614 N MET A 39 1.003 -3.518 -9.253 1.00 0.00 N ATOM 615 CA MET A 39 -0.386 -3.673 -9.766 1.00 0.00 C ATOM 616 C MET A 39 -1.325 -4.090 -8.642 1.00 0.00 C ATOM 617 O MET A 39 -1.103 -5.056 -7.938 1.00 0.00 O ATOM 618 CB MET A 39 -0.428 -4.717 -10.873 1.00 0.00 C ATOM 619 CG MET A 39 0.139 -6.039 -10.354 1.00 0.00 C ATOM 620 SD MET A 39 0.513 -7.134 -11.749 1.00 0.00 S ATOM 621 CE MET A 39 1.806 -6.118 -12.504 1.00 0.00 C ATOM 0 HA MET A 39 -0.710 -2.712 -10.165 1.00 0.00 H new ATOM 0 HB2 MET A 39 -1.453 -4.859 -11.214 1.00 0.00 H new ATOM 0 HB3 MET A 39 0.149 -4.374 -11.732 1.00 0.00 H new ATOM 0 HG2 MET A 39 1.042 -5.855 -9.772 1.00 0.00 H new ATOM 0 HG3 MET A 39 -0.579 -6.516 -9.687 1.00 0.00 H new ATOM 0 HE1 MET A 39 2.542 -6.763 -12.984 1.00 0.00 H new ATOM 0 HE2 MET A 39 1.362 -5.458 -13.249 1.00 0.00 H new ATOM 0 HE3 MET A 39 2.295 -5.520 -11.735 1.00 0.00 H new ATOM 631 N CYS A 40 -2.377 -3.349 -8.480 1.00 0.00 N ATOM 632 CA CYS A 40 -3.369 -3.659 -7.409 1.00 0.00 C ATOM 633 C CYS A 40 -4.045 -5.006 -7.731 1.00 0.00 C ATOM 634 O CYS A 40 -4.309 -5.291 -8.883 1.00 0.00 O ATOM 635 CB CYS A 40 -4.431 -2.553 -7.365 1.00 0.00 C ATOM 636 SG CYS A 40 -4.980 -2.294 -5.659 1.00 0.00 S ATOM 0 H CYS A 40 -2.600 -2.531 -9.047 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.867 -3.718 -6.443 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -4.021 -1.627 -7.769 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -5.280 -2.826 -7.992 1.00 0.00 H new ATOM 0 HG CYS A 40 -4.074 -2.738 -4.839 1.00 0.00 H new ATOM 641 N PRO A 41 -4.338 -5.839 -6.748 1.00 0.00 N ATOM 642 CA PRO A 41 -4.999 -7.151 -7.008 1.00 0.00 C ATOM 643 C PRO A 41 -6.300 -7.002 -7.798 1.00 0.00 C ATOM 644 O PRO A 41 -6.654 -7.857 -8.585 1.00 0.00 O ATOM 645 CB PRO A 41 -5.309 -7.711 -5.619 1.00 0.00 C ATOM 646 CG PRO A 41 -4.415 -6.989 -4.673 1.00 0.00 C ATOM 647 CD PRO A 41 -4.086 -5.640 -5.308 1.00 0.00 C ATOM 0 HA PRO A 41 -4.355 -7.796 -7.606 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -6.356 -7.555 -5.361 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -5.128 -8.785 -5.583 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -4.905 -6.852 -3.709 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -3.505 -7.561 -4.490 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -4.713 -4.846 -4.901 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -3.050 -5.356 -5.122 1.00 0.00 H new ATOM 655 N GLY A 42 -7.023 -5.932 -7.574 1.00 0.00 N ATOM 656 CA GLY A 42 -8.323 -5.736 -8.292 1.00 0.00 C ATOM 657 C GLY A 42 -8.253 -4.533 -9.238 1.00 0.00 C ATOM 658 O GLY A 42 -8.738 -4.585 -10.352 1.00 0.00 O ATOM 0 H GLY A 42 -6.770 -5.186 -6.926 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -8.569 -6.634 -8.858 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -9.124 -5.587 -7.567 1.00 0.00 H new ATOM 662 N CYS A 43 -7.681 -3.444 -8.808 1.00 0.00 N ATOM 663 CA CYS A 43 -7.620 -2.242 -9.688 1.00 0.00 C ATOM 664 C CYS A 43 -6.392 -2.305 -10.599 1.00 0.00 C ATOM 665 O CYS A 43 -6.275 -1.548 -11.542 1.00 0.00 O ATOM 666 CB CYS A 43 -7.544 -0.987 -8.821 1.00 0.00 C ATOM 667 SG CYS A 43 -8.499 -1.247 -7.307 1.00 0.00 S ATOM 0 H CYS A 43 -7.254 -3.333 -7.888 1.00 0.00 H new ATOM 0 HA CYS A 43 -8.515 -2.214 -10.309 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -6.506 -0.763 -8.576 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -7.935 -0.129 -9.368 1.00 0.00 H new ATOM 0 HG CYS A 43 -7.994 -0.531 -6.347 1.00 0.00 H new ATOM 672 N SER A 44 -5.473 -3.189 -10.328 1.00 0.00 N ATOM 673 CA SER A 44 -4.257 -3.275 -11.183 1.00 0.00 C ATOM 674 C SER A 44 -3.685 -1.869 -11.380 1.00 0.00 C ATOM 675 O SER A 44 -3.205 -1.525 -12.442 1.00 0.00 O ATOM 676 CB SER A 44 -4.629 -3.871 -12.541 1.00 0.00 C ATOM 677 OG SER A 44 -3.442 -4.234 -13.235 1.00 0.00 O ATOM 0 H SER A 44 -5.511 -3.853 -9.555 1.00 0.00 H new ATOM 0 HA SER A 44 -3.513 -3.911 -10.703 1.00 0.00 H new ATOM 0 HB2 SER A 44 -5.267 -4.745 -12.405 1.00 0.00 H new ATOM 0 HB3 SER A 44 -5.199 -3.148 -13.125 1.00 0.00 H new ATOM 0 HG SER A 44 -2.843 -3.460 -13.285 1.00 0.00 H new ATOM 683 N ASP A 45 -3.739 -1.053 -10.362 1.00 0.00 N ATOM 684 CA ASP A 45 -3.206 0.332 -10.481 1.00 0.00 C ATOM 685 C ASP A 45 -1.728 0.342 -10.085 1.00 0.00 C ATOM 686 O ASP A 45 -1.252 -0.564 -9.431 1.00 0.00 O ATOM 687 CB ASP A 45 -3.995 1.255 -9.549 1.00 0.00 C ATOM 688 CG ASP A 45 -3.044 1.900 -8.539 1.00 0.00 C ATOM 689 OD1 ASP A 45 -2.499 1.175 -7.722 1.00 0.00 O ATOM 690 OD2 ASP A 45 -2.879 3.108 -8.596 1.00 0.00 O ATOM 0 H ASP A 45 -4.131 -1.288 -9.450 1.00 0.00 H new ATOM 0 HA ASP A 45 -3.306 0.680 -11.509 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -4.503 2.026 -10.129 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -4.766 0.688 -9.027 1.00 0.00 H new ATOM 695 N PRO A 46 -1.005 1.357 -10.478 1.00 0.00 N ATOM 696 CA PRO A 46 0.446 1.476 -10.156 1.00 0.00 C ATOM 697 C PRO A 46 0.697 1.463 -8.643 1.00 0.00 C ATOM 698 O PRO A 46 0.980 2.474 -8.032 1.00 0.00 O ATOM 699 CB PRO A 46 0.867 2.816 -10.782 1.00 0.00 C ATOM 700 CG PRO A 46 -0.404 3.556 -11.049 1.00 0.00 C ATOM 701 CD PRO A 46 -1.483 2.500 -11.266 1.00 0.00 C ATOM 0 HA PRO A 46 1.021 0.636 -10.546 1.00 0.00 H new ATOM 0 HB2 PRO A 46 1.512 3.378 -10.107 1.00 0.00 H new ATOM 0 HB3 PRO A 46 1.429 2.658 -11.703 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -0.659 4.204 -10.211 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -0.304 4.194 -11.927 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -2.458 2.845 -10.922 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -1.589 2.245 -12.320 1.00 0.00 H new ATOM 709 N VAL A 47 0.585 0.313 -8.038 1.00 0.00 N ATOM 710 CA VAL A 47 0.808 0.210 -6.565 1.00 0.00 C ATOM 711 C VAL A 47 2.067 0.985 -6.170 1.00 0.00 C ATOM 712 O VAL A 47 3.172 0.504 -6.316 1.00 0.00 O ATOM 713 CB VAL A 47 0.994 -1.258 -6.179 1.00 0.00 C ATOM 714 CG1 VAL A 47 1.027 -1.397 -4.661 1.00 0.00 C ATOM 715 CG2 VAL A 47 -0.157 -2.079 -6.750 1.00 0.00 C ATOM 0 H VAL A 47 0.348 -0.564 -8.501 1.00 0.00 H new ATOM 0 HA VAL A 47 -0.056 0.628 -6.048 1.00 0.00 H new ATOM 0 HB VAL A 47 1.937 -1.622 -6.586 1.00 0.00 H new ATOM 0 HG11 VAL A 47 1.160 -2.446 -4.394 1.00 0.00 H new ATOM 0 HG12 VAL A 47 1.855 -0.813 -4.260 1.00 0.00 H new ATOM 0 HG13 VAL A 47 0.089 -1.032 -4.242 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -0.028 -3.126 -6.477 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -1.101 -1.713 -6.346 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -0.167 -1.986 -7.836 1.00 0.00 H new ATOM 725 N GLN A 48 1.911 2.173 -5.655 1.00 0.00 N ATOM 726 CA GLN A 48 3.103 2.956 -5.237 1.00 0.00 C ATOM 727 C GLN A 48 3.762 2.235 -4.067 1.00 0.00 C ATOM 728 O GLN A 48 4.896 1.805 -4.148 1.00 0.00 O ATOM 729 CB GLN A 48 2.679 4.363 -4.810 1.00 0.00 C ATOM 730 CG GLN A 48 3.833 5.050 -4.079 1.00 0.00 C ATOM 731 CD GLN A 48 3.829 6.544 -4.410 1.00 0.00 C ATOM 732 OE1 GLN A 48 4.549 6.987 -5.283 1.00 0.00 O ATOM 733 NE2 GLN A 48 3.043 7.345 -3.745 1.00 0.00 N ATOM 0 H GLN A 48 1.013 2.633 -5.507 1.00 0.00 H new ATOM 0 HA GLN A 48 3.804 3.043 -6.067 1.00 0.00 H new ATOM 0 HB2 GLN A 48 2.390 4.947 -5.684 1.00 0.00 H new ATOM 0 HB3 GLN A 48 1.805 4.308 -4.160 1.00 0.00 H new ATOM 0 HG2 GLN A 48 3.734 4.905 -3.003 1.00 0.00 H new ATOM 0 HG3 GLN A 48 4.782 4.604 -4.375 1.00 0.00 H new ATOM 0 HE21 GLN A 48 2.438 6.974 -3.012 1.00 0.00 H new ATOM 0 HE22 GLN A 48 3.033 8.342 -3.958 1.00 0.00 H new ATOM 742 N ARG A 49 3.055 2.086 -2.982 1.00 0.00 N ATOM 743 CA ARG A 49 3.648 1.373 -1.817 1.00 0.00 C ATOM 744 C ARG A 49 2.542 0.704 -0.996 1.00 0.00 C ATOM 745 O ARG A 49 1.510 1.278 -0.738 1.00 0.00 O ATOM 746 CB ARG A 49 4.448 2.373 -0.962 1.00 0.00 C ATOM 747 CG ARG A 49 3.975 2.371 0.499 1.00 0.00 C ATOM 748 CD ARG A 49 4.841 3.340 1.306 1.00 0.00 C ATOM 749 NE ARG A 49 6.136 2.687 1.644 1.00 0.00 N ATOM 750 CZ ARG A 49 6.995 3.298 2.413 1.00 0.00 C ATOM 751 NH1 ARG A 49 6.719 4.482 2.886 1.00 0.00 N ATOM 752 NH2 ARG A 49 8.130 2.726 2.708 1.00 0.00 N ATOM 0 H ARG A 49 2.101 2.423 -2.852 1.00 0.00 H new ATOM 0 HA ARG A 49 4.326 0.594 -2.165 1.00 0.00 H new ATOM 0 HB2 ARG A 49 5.508 2.121 -1.002 1.00 0.00 H new ATOM 0 HB3 ARG A 49 4.342 3.375 -1.378 1.00 0.00 H new ATOM 0 HG2 ARG A 49 2.927 2.666 0.556 1.00 0.00 H new ATOM 0 HG3 ARG A 49 4.046 1.366 0.916 1.00 0.00 H new ATOM 0 HD2 ARG A 49 5.019 4.249 0.732 1.00 0.00 H new ATOM 0 HD3 ARG A 49 4.322 3.635 2.218 1.00 0.00 H new ATOM 0 HE ARG A 49 6.352 1.761 1.274 1.00 0.00 H new ATOM 0 HH11 ARG A 49 5.832 4.930 2.655 1.00 0.00 H new ATOM 0 HH12 ARG A 49 7.390 4.960 3.487 1.00 0.00 H new ATOM 0 HH21 ARG A 49 8.346 1.801 2.337 1.00 0.00 H new ATOM 0 HH22 ARG A 49 8.801 3.204 3.309 1.00 0.00 H new ATOM 766 N ILE A 50 2.754 -0.507 -0.574 1.00 0.00 N ATOM 767 CA ILE A 50 1.719 -1.204 0.233 1.00 0.00 C ATOM 768 C ILE A 50 2.007 -1.013 1.710 1.00 0.00 C ATOM 769 O ILE A 50 3.143 -0.934 2.133 1.00 0.00 O ATOM 770 CB ILE A 50 1.722 -2.693 -0.071 1.00 0.00 C ATOM 771 CG1 ILE A 50 1.983 -2.883 -1.561 1.00 0.00 C ATOM 772 CG2 ILE A 50 0.369 -3.295 0.311 1.00 0.00 C ATOM 773 CD1 ILE A 50 1.787 -4.351 -1.944 1.00 0.00 C ATOM 0 H ILE A 50 3.601 -1.046 -0.753 1.00 0.00 H new ATOM 0 HA ILE A 50 0.746 -0.783 -0.020 1.00 0.00 H new ATOM 0 HB ILE A 50 2.501 -3.195 0.503 1.00 0.00 H new ATOM 0 HG12 ILE A 50 1.307 -2.254 -2.140 1.00 0.00 H new ATOM 0 HG13 ILE A 50 2.998 -2.568 -1.804 1.00 0.00 H new ATOM 0 HG21 ILE A 50 0.371 -4.363 0.093 1.00 0.00 H new ATOM 0 HG22 ILE A 50 0.190 -3.142 1.375 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -0.420 -2.809 -0.263 1.00 0.00 H new ATOM 0 HD11 ILE A 50 1.976 -4.477 -3.010 1.00 0.00 H new ATOM 0 HD12 ILE A 50 2.481 -4.971 -1.377 1.00 0.00 H new ATOM 0 HD13 ILE A 50 0.764 -4.652 -1.718 1.00 0.00 H new ATOM 785 N GLU A 51 0.978 -0.939 2.487 1.00 0.00 N ATOM 786 CA GLU A 51 1.157 -0.751 3.950 1.00 0.00 C ATOM 787 C GLU A 51 0.133 -1.588 4.713 1.00 0.00 C ATOM 788 O GLU A 51 -0.934 -1.892 4.216 1.00 0.00 O ATOM 789 CB GLU A 51 0.981 0.725 4.293 1.00 0.00 C ATOM 790 CG GLU A 51 1.937 1.546 3.431 1.00 0.00 C ATOM 791 CD GLU A 51 1.904 3.009 3.876 1.00 0.00 C ATOM 792 OE1 GLU A 51 0.977 3.703 3.490 1.00 0.00 O ATOM 793 OE2 GLU A 51 2.805 3.411 4.594 1.00 0.00 O ATOM 0 H GLU A 51 0.009 -1.001 2.174 1.00 0.00 H new ATOM 0 HA GLU A 51 2.158 -1.074 4.237 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -0.049 1.034 4.114 1.00 0.00 H new ATOM 0 HB3 GLU A 51 1.186 0.894 5.350 1.00 0.00 H new ATOM 0 HG2 GLU A 51 2.950 1.152 3.518 1.00 0.00 H new ATOM 0 HG3 GLU A 51 1.654 1.468 2.381 1.00 0.00 H new ATOM 800 N GLN A 52 0.458 -1.957 5.919 1.00 0.00 N ATOM 801 CA GLN A 52 -0.477 -2.775 6.738 1.00 0.00 C ATOM 802 C GLN A 52 -1.219 -1.864 7.716 1.00 0.00 C ATOM 803 O GLN A 52 -0.662 -0.922 8.243 1.00 0.00 O ATOM 804 CB GLN A 52 0.314 -3.828 7.519 1.00 0.00 C ATOM 805 CG GLN A 52 0.936 -3.186 8.761 1.00 0.00 C ATOM 806 CD GLN A 52 2.095 -4.051 9.257 1.00 0.00 C ATOM 807 OE1 GLN A 52 3.234 -3.824 8.899 1.00 0.00 O ATOM 808 NE2 GLN A 52 1.852 -5.042 10.071 1.00 0.00 N ATOM 0 H GLN A 52 1.340 -1.725 6.376 1.00 0.00 H new ATOM 0 HA GLN A 52 -1.194 -3.273 6.086 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -0.342 -4.648 7.811 1.00 0.00 H new ATOM 0 HB3 GLN A 52 1.094 -4.254 6.888 1.00 0.00 H new ATOM 0 HG2 GLN A 52 1.292 -2.183 8.525 1.00 0.00 H new ATOM 0 HG3 GLN A 52 0.185 -3.082 9.544 1.00 0.00 H new ATOM 0 HE21 GLN A 52 0.896 -5.233 10.371 1.00 0.00 H new ATOM 0 HE22 GLN A 52 2.618 -5.626 10.407 1.00 0.00 H new ATOM 817 N CYS A 53 -2.475 -2.129 7.955 1.00 0.00 N ATOM 818 CA CYS A 53 -3.252 -1.269 8.889 1.00 0.00 C ATOM 819 C CYS A 53 -4.262 -2.115 9.666 1.00 0.00 C ATOM 820 O CYS A 53 -4.545 -3.243 9.315 1.00 0.00 O ATOM 821 CB CYS A 53 -4.002 -0.209 8.089 1.00 0.00 C ATOM 822 SG CYS A 53 -3.362 1.432 8.505 1.00 0.00 S ATOM 0 H CYS A 53 -2.995 -2.904 7.543 1.00 0.00 H new ATOM 0 HA CYS A 53 -2.566 -0.794 9.590 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -3.886 -0.395 7.021 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -5.069 -0.261 8.308 1.00 0.00 H new ATOM 0 HG CYS A 53 -4.001 2.333 7.820 1.00 0.00 H new ATOM 827 N THR A 54 -4.811 -1.572 10.717 1.00 0.00 N ATOM 828 CA THR A 54 -5.810 -2.335 11.513 1.00 0.00 C ATOM 829 C THR A 54 -7.182 -2.201 10.848 1.00 0.00 C ATOM 830 O THR A 54 -7.442 -1.261 10.123 1.00 0.00 O ATOM 831 CB THR A 54 -5.874 -1.775 12.936 1.00 0.00 C ATOM 832 OG1 THR A 54 -5.169 -0.543 12.991 1.00 0.00 O ATOM 833 CG2 THR A 54 -5.238 -2.771 13.906 1.00 0.00 C ATOM 0 H THR A 54 -4.610 -0.632 11.059 1.00 0.00 H new ATOM 0 HA THR A 54 -5.520 -3.385 11.556 1.00 0.00 H new ATOM 0 HB THR A 54 -6.915 -1.611 13.216 1.00 0.00 H new ATOM 0 HG1 THR A 54 -5.211 -0.183 13.901 1.00 0.00 H new ATOM 0 HG21 THR A 54 -5.284 -2.372 14.919 1.00 0.00 H new ATOM 0 HG22 THR A 54 -5.779 -3.716 13.864 1.00 0.00 H new ATOM 0 HG23 THR A 54 -4.197 -2.936 13.628 1.00 0.00 H new ATOM 841 N ARG A 55 -8.057 -3.139 11.078 1.00 0.00 N ATOM 842 CA ARG A 55 -9.405 -3.071 10.448 1.00 0.00 C ATOM 843 C ARG A 55 -10.042 -1.704 10.711 1.00 0.00 C ATOM 844 O ARG A 55 -10.320 -0.954 9.796 1.00 0.00 O ATOM 845 CB ARG A 55 -10.295 -4.170 11.033 1.00 0.00 C ATOM 846 CG ARG A 55 -11.766 -3.796 10.836 1.00 0.00 C ATOM 847 CD ARG A 55 -12.630 -5.056 10.924 1.00 0.00 C ATOM 848 NE ARG A 55 -12.041 -5.993 11.922 1.00 0.00 N ATOM 849 CZ ARG A 55 -12.113 -5.719 13.196 1.00 0.00 C ATOM 850 NH1 ARG A 55 -12.697 -4.624 13.597 1.00 0.00 N ATOM 851 NH2 ARG A 55 -11.598 -6.542 14.070 1.00 0.00 N ATOM 0 H ARG A 55 -7.897 -3.950 11.675 1.00 0.00 H new ATOM 0 HA ARG A 55 -9.303 -3.213 9.372 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -10.083 -5.122 10.546 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -10.081 -4.300 12.094 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -12.074 -3.077 11.595 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -11.903 -3.315 9.868 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -13.648 -4.793 11.213 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -12.690 -5.538 9.948 1.00 0.00 H new ATOM 0 HE ARG A 55 -11.582 -6.848 11.609 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -13.098 -3.981 12.915 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -12.753 -4.411 14.593 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -11.140 -7.398 13.757 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -11.654 -6.329 15.066 1.00 0.00 H new ATOM 865 N GLY A 56 -10.287 -1.378 11.949 1.00 0.00 N ATOM 866 CA GLY A 56 -10.920 -0.065 12.261 1.00 0.00 C ATOM 867 C GLY A 56 -9.918 1.071 12.045 1.00 0.00 C ATOM 868 O GLY A 56 -10.046 2.133 12.621 1.00 0.00 O ATOM 0 H GLY A 56 -10.077 -1.963 12.758 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -11.793 0.086 11.626 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -11.271 -0.059 13.293 1.00 0.00 H new ATOM 872 N SER A 57 -8.919 0.866 11.228 1.00 0.00 N ATOM 873 CA SER A 57 -7.926 1.949 10.999 1.00 0.00 C ATOM 874 C SER A 57 -8.422 2.856 9.877 1.00 0.00 C ATOM 875 O SER A 57 -8.064 4.015 9.803 1.00 0.00 O ATOM 876 CB SER A 57 -6.582 1.337 10.601 1.00 0.00 C ATOM 877 OG SER A 57 -5.563 2.318 10.731 1.00 0.00 O ATOM 0 H SER A 57 -8.750 0.001 10.714 1.00 0.00 H new ATOM 0 HA SER A 57 -7.802 2.529 11.913 1.00 0.00 H new ATOM 0 HB2 SER A 57 -6.359 0.478 11.234 1.00 0.00 H new ATOM 0 HB3 SER A 57 -6.624 0.974 9.574 1.00 0.00 H new ATOM 0 HG SER A 57 -4.837 2.121 10.102 1.00 0.00 H new ATOM 883 N LEU A 58 -9.239 2.327 9.004 1.00 0.00 N ATOM 884 CA LEU A 58 -9.769 3.135 7.870 1.00 0.00 C ATOM 885 C LEU A 58 -11.288 3.250 7.987 1.00 0.00 C ATOM 886 O LEU A 58 -11.899 2.640 8.842 1.00 0.00 O ATOM 887 CB LEU A 58 -9.423 2.465 6.539 1.00 0.00 C ATOM 888 CG LEU A 58 -8.064 1.763 6.626 1.00 0.00 C ATOM 889 CD1 LEU A 58 -7.764 1.105 5.279 1.00 0.00 C ATOM 890 CD2 LEU A 58 -6.967 2.786 6.935 1.00 0.00 C ATOM 0 H LEU A 58 -9.564 1.360 9.030 1.00 0.00 H new ATOM 0 HA LEU A 58 -9.317 4.126 7.905 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -10.196 1.742 6.278 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -9.403 3.211 5.745 1.00 0.00 H new ATOM 0 HG LEU A 58 -8.091 1.014 7.418 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -6.799 0.601 5.327 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -8.542 0.377 5.048 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -7.737 1.867 4.500 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -6.004 2.279 6.995 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -6.934 3.535 6.144 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -7.181 3.273 7.886 1.00 0.00 H new ATOM 902 N PHE A 59 -11.893 4.034 7.132 1.00 0.00 N ATOM 903 CA PHE A 59 -13.375 4.211 7.175 1.00 0.00 C ATOM 904 C PHE A 59 -13.980 3.744 5.848 1.00 0.00 C ATOM 905 O PHE A 59 -13.669 4.266 4.799 1.00 0.00 O ATOM 906 CB PHE A 59 -13.700 5.687 7.400 1.00 0.00 C ATOM 907 CG PHE A 59 -12.922 6.196 8.591 1.00 0.00 C ATOM 908 CD1 PHE A 59 -11.549 6.441 8.476 1.00 0.00 C ATOM 909 CD2 PHE A 59 -13.575 6.422 9.809 1.00 0.00 C ATOM 910 CE1 PHE A 59 -10.828 6.913 9.580 1.00 0.00 C ATOM 911 CE2 PHE A 59 -12.853 6.894 10.912 1.00 0.00 C ATOM 912 CZ PHE A 59 -11.479 7.139 10.798 1.00 0.00 C ATOM 0 H PHE A 59 -11.419 4.563 6.400 1.00 0.00 H new ATOM 0 HA PHE A 59 -13.794 3.620 7.990 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -13.447 6.266 6.512 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -14.769 5.814 7.569 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -11.046 6.266 7.537 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -14.635 6.232 9.898 1.00 0.00 H new ATOM 0 HE1 PHE A 59 -9.769 7.103 9.491 1.00 0.00 H new ATOM 0 HE2 PHE A 59 -13.356 7.069 11.851 1.00 0.00 H new ATOM 0 HZ PHE A 59 -10.922 7.502 11.649 1.00 0.00 H new ATOM 922 N MET A 60 -14.838 2.760 5.889 1.00 0.00 N ATOM 923 CA MET A 60 -15.456 2.249 4.629 1.00 0.00 C ATOM 924 C MET A 60 -16.606 3.162 4.192 1.00 0.00 C ATOM 925 O MET A 60 -17.335 3.695 5.005 1.00 0.00 O ATOM 926 CB MET A 60 -15.995 0.837 4.867 1.00 0.00 C ATOM 927 CG MET A 60 -14.889 -0.040 5.457 1.00 0.00 C ATOM 928 SD MET A 60 -15.541 -1.697 5.781 1.00 0.00 S ATOM 929 CE MET A 60 -14.225 -2.625 4.956 1.00 0.00 C ATOM 0 H MET A 60 -15.139 2.287 6.741 1.00 0.00 H new ATOM 0 HA MET A 60 -14.699 2.232 3.845 1.00 0.00 H new ATOM 0 HB2 MET A 60 -16.847 0.871 5.546 1.00 0.00 H new ATOM 0 HB3 MET A 60 -16.351 0.410 3.930 1.00 0.00 H new ATOM 0 HG2 MET A 60 -14.048 -0.097 4.766 1.00 0.00 H new ATOM 0 HG3 MET A 60 -14.514 0.402 6.380 1.00 0.00 H new ATOM 0 HE1 MET A 60 -14.428 -3.693 5.035 1.00 0.00 H new ATOM 0 HE2 MET A 60 -14.183 -2.340 3.905 1.00 0.00 H new ATOM 0 HE3 MET A 60 -13.270 -2.402 5.431 1.00 0.00 H new ATOM 939 N CYS A 61 -16.774 3.333 2.905 1.00 0.00 N ATOM 940 CA CYS A 61 -17.878 4.199 2.395 1.00 0.00 C ATOM 941 C CYS A 61 -19.055 3.318 1.968 1.00 0.00 C ATOM 942 O CYS A 61 -19.101 2.820 0.861 1.00 0.00 O ATOM 943 CB CYS A 61 -17.381 5.003 1.188 1.00 0.00 C ATOM 944 SG CYS A 61 -18.779 5.397 0.107 1.00 0.00 S ATOM 0 H CYS A 61 -16.191 2.908 2.184 1.00 0.00 H new ATOM 0 HA CYS A 61 -18.198 4.883 3.181 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -16.897 5.920 1.523 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -16.633 4.430 0.639 1.00 0.00 H new ATOM 0 HG CYS A 61 -19.461 4.316 -0.131 1.00 0.00 H new ATOM 1051 N ARG A 69 -14.401 2.941 -1.355 1.00 0.00 N ATOM 1052 CA ARG A 69 -13.014 3.450 -1.170 1.00 0.00 C ATOM 1053 C ARG A 69 -12.800 3.811 0.301 1.00 0.00 C ATOM 1054 O ARG A 69 -13.509 4.625 0.858 1.00 0.00 O ATOM 1055 CB ARG A 69 -12.807 4.695 -2.036 1.00 0.00 C ATOM 1056 CG ARG A 69 -12.287 4.279 -3.414 1.00 0.00 C ATOM 1057 CD ARG A 69 -10.761 4.170 -3.372 1.00 0.00 C ATOM 1058 NE ARG A 69 -10.161 5.518 -3.582 1.00 0.00 N ATOM 1059 CZ ARG A 69 -10.098 6.024 -4.784 1.00 0.00 C ATOM 1060 NH1 ARG A 69 -10.560 5.349 -5.801 1.00 0.00 N ATOM 1061 NH2 ARG A 69 -9.571 7.203 -4.968 1.00 0.00 N ATOM 0 HA ARG A 69 -12.300 2.681 -1.465 1.00 0.00 H new ATOM 0 HB2 ARG A 69 -13.746 5.239 -2.139 1.00 0.00 H new ATOM 0 HB3 ARG A 69 -12.098 5.370 -1.557 1.00 0.00 H new ATOM 0 HG2 ARG A 69 -12.723 3.323 -3.706 1.00 0.00 H new ATOM 0 HG3 ARG A 69 -12.590 5.009 -4.164 1.00 0.00 H new ATOM 0 HD2 ARG A 69 -10.441 3.763 -2.413 1.00 0.00 H new ATOM 0 HD3 ARG A 69 -10.414 3.481 -4.142 1.00 0.00 H new ATOM 0 HE ARG A 69 -9.800 6.045 -2.787 1.00 0.00 H new ATOM 0 HH11 ARG A 69 -10.970 4.426 -5.657 1.00 0.00 H new ATOM 0 HH12 ARG A 69 -10.511 5.744 -6.740 1.00 0.00 H new ATOM 0 HH21 ARG A 69 -9.208 7.729 -4.173 1.00 0.00 H new ATOM 0 HH22 ARG A 69 -9.522 7.599 -5.907 1.00 0.00 H new ATOM 1075 N THR A 70 -11.829 3.212 0.937 1.00 0.00 N ATOM 1076 CA THR A 70 -11.581 3.527 2.371 1.00 0.00 C ATOM 1077 C THR A 70 -10.757 4.809 2.482 1.00 0.00 C ATOM 1078 O THR A 70 -10.308 5.359 1.497 1.00 0.00 O ATOM 1079 CB THR A 70 -10.804 2.387 3.029 1.00 0.00 C ATOM 1080 OG1 THR A 70 -10.322 1.501 2.029 1.00 0.00 O ATOM 1081 CG2 THR A 70 -11.711 1.626 3.996 1.00 0.00 C ATOM 0 H THR A 70 -11.200 2.522 0.527 1.00 0.00 H new ATOM 0 HA THR A 70 -12.540 3.656 2.872 1.00 0.00 H new ATOM 0 HB THR A 70 -9.962 2.802 3.583 1.00 0.00 H new ATOM 0 HG1 THR A 70 -9.486 1.089 2.332 1.00 0.00 H new ATOM 0 HG21 THR A 70 -11.149 0.816 4.460 1.00 0.00 H new ATOM 0 HG22 THR A 70 -12.072 2.306 4.768 1.00 0.00 H new ATOM 0 HG23 THR A 70 -12.560 1.213 3.450 1.00 0.00 H new ATOM 1089 N TYR A 71 -10.545 5.278 3.680 1.00 0.00 N ATOM 1090 CA TYR A 71 -9.741 6.510 3.869 1.00 0.00 C ATOM 1091 C TYR A 71 -9.172 6.510 5.287 1.00 0.00 C ATOM 1092 O TYR A 71 -9.336 5.556 6.022 1.00 0.00 O ATOM 1093 CB TYR A 71 -10.623 7.737 3.650 1.00 0.00 C ATOM 1094 CG TYR A 71 -11.060 7.767 2.207 1.00 0.00 C ATOM 1095 CD1 TYR A 71 -10.206 8.291 1.228 1.00 0.00 C ATOM 1096 CD2 TYR A 71 -12.314 7.261 1.843 1.00 0.00 C ATOM 1097 CE1 TYR A 71 -10.606 8.312 -0.112 1.00 0.00 C ATOM 1098 CE2 TYR A 71 -12.713 7.280 0.502 1.00 0.00 C ATOM 1099 CZ TYR A 71 -11.859 7.806 -0.475 1.00 0.00 C ATOM 1100 OH TYR A 71 -12.251 7.824 -1.798 1.00 0.00 O ATOM 0 H TYR A 71 -10.898 4.856 4.539 1.00 0.00 H new ATOM 0 HA TYR A 71 -8.923 6.540 3.149 1.00 0.00 H new ATOM 0 HB2 TYR A 71 -11.492 7.700 4.307 1.00 0.00 H new ATOM 0 HB3 TYR A 71 -10.074 8.646 3.898 1.00 0.00 H new ATOM 0 HD1 TYR A 71 -9.238 8.679 1.508 1.00 0.00 H new ATOM 0 HD2 TYR A 71 -12.973 6.856 2.597 1.00 0.00 H new ATOM 0 HE1 TYR A 71 -9.948 8.718 -0.866 1.00 0.00 H new ATOM 0 HE2 TYR A 71 -13.680 6.889 0.221 1.00 0.00 H new ATOM 0 HH TYR A 71 -13.013 7.220 -1.922 1.00 0.00 H new ATOM 1110 N LEU A 72 -8.492 7.558 5.667 1.00 0.00 N ATOM 1111 CA LEU A 72 -7.889 7.617 7.031 1.00 0.00 C ATOM 1112 C LEU A 72 -8.510 8.761 7.830 1.00 0.00 C ATOM 1113 O LEU A 72 -8.204 8.954 8.989 1.00 0.00 O ATOM 1114 CB LEU A 72 -6.374 7.843 6.924 1.00 0.00 C ATOM 1115 CG LEU A 72 -5.926 7.778 5.460 1.00 0.00 C ATOM 1116 CD1 LEU A 72 -4.433 8.098 5.371 1.00 0.00 C ATOM 1117 CD2 LEU A 72 -6.169 6.370 4.906 1.00 0.00 C ATOM 0 H LEU A 72 -8.327 8.381 5.088 1.00 0.00 H new ATOM 0 HA LEU A 72 -8.083 6.672 7.539 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -6.114 8.813 7.348 1.00 0.00 H new ATOM 0 HB3 LEU A 72 -5.845 7.088 7.507 1.00 0.00 H new ATOM 0 HG LEU A 72 -6.496 8.502 4.878 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -4.112 8.052 4.330 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -4.251 9.099 5.763 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -3.870 7.371 5.956 1.00 0.00 H new ATOM 0 HD21 LEU A 72 -5.849 6.328 3.865 1.00 0.00 H new ATOM 0 HD22 LEU A 72 -5.600 5.646 5.490 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -7.231 6.133 4.969 1.00 0.00 H new ATOM 1129 N SER A 73 -9.377 9.527 7.227 1.00 0.00 N ATOM 1130 CA SER A 73 -10.000 10.655 7.973 1.00 0.00 C ATOM 1131 C SER A 73 -11.409 10.907 7.443 1.00 0.00 C ATOM 1132 O SER A 73 -11.615 11.059 6.256 1.00 0.00 O ATOM 1133 CB SER A 73 -9.154 11.915 7.789 1.00 0.00 C ATOM 1134 OG SER A 73 -9.925 13.055 8.151 1.00 0.00 O ATOM 0 H SER A 73 -9.679 9.422 6.258 1.00 0.00 H new ATOM 0 HA SER A 73 -10.053 10.402 9.032 1.00 0.00 H new ATOM 0 HB2 SER A 73 -8.257 11.858 8.405 1.00 0.00 H new ATOM 0 HB3 SER A 73 -8.825 11.998 6.753 1.00 0.00 H new ATOM 0 HG SER A 73 -9.385 13.865 8.036 1.00 0.00 H new ATOM 1140 N GLN A 74 -12.381 10.951 8.316 1.00 0.00 N ATOM 1141 CA GLN A 74 -13.778 11.198 7.864 1.00 0.00 C ATOM 1142 C GLN A 74 -13.780 12.355 6.867 1.00 0.00 C ATOM 1143 O GLN A 74 -14.666 12.487 6.049 1.00 0.00 O ATOM 1144 CB GLN A 74 -14.648 11.561 9.070 1.00 0.00 C ATOM 1145 CG GLN A 74 -16.085 11.096 8.821 1.00 0.00 C ATOM 1146 CD GLN A 74 -16.220 9.624 9.211 1.00 0.00 C ATOM 1147 OE1 GLN A 74 -16.638 9.310 10.308 1.00 0.00 O ATOM 1148 NE2 GLN A 74 -15.882 8.701 8.354 1.00 0.00 N ATOM 0 H GLN A 74 -12.266 10.826 9.322 1.00 0.00 H new ATOM 0 HA GLN A 74 -14.177 10.301 7.389 1.00 0.00 H new ATOM 0 HB2 GLN A 74 -14.253 11.091 9.971 1.00 0.00 H new ATOM 0 HB3 GLN A 74 -14.627 12.638 9.236 1.00 0.00 H new ATOM 0 HG2 GLN A 74 -16.780 11.702 9.402 1.00 0.00 H new ATOM 0 HG3 GLN A 74 -16.345 11.230 7.771 1.00 0.00 H new ATOM 0 HE21 GLN A 74 -15.531 8.964 7.433 1.00 0.00 H new ATOM 0 HE22 GLN A 74 -15.969 7.716 8.605 1.00 0.00 H new ATOM 1157 N ARG A 75 -12.781 13.192 6.927 1.00 0.00 N ATOM 1158 CA ARG A 75 -12.705 14.345 5.989 1.00 0.00 C ATOM 1159 C ARG A 75 -12.404 13.841 4.576 1.00 0.00 C ATOM 1160 O ARG A 75 -12.850 14.404 3.596 1.00 0.00 O ATOM 1161 CB ARG A 75 -11.580 15.276 6.440 1.00 0.00 C ATOM 1162 CG ARG A 75 -11.609 16.558 5.609 1.00 0.00 C ATOM 1163 CD ARG A 75 -10.186 16.925 5.183 1.00 0.00 C ATOM 1164 NE ARG A 75 -10.176 18.303 4.620 1.00 0.00 N ATOM 1165 CZ ARG A 75 -9.102 18.762 4.037 1.00 0.00 C ATOM 1166 NH1 ARG A 75 -8.037 18.013 3.949 1.00 0.00 N ATOM 1167 NH2 ARG A 75 -9.094 19.969 3.541 1.00 0.00 N ATOM 0 H ARG A 75 -12.009 13.125 7.591 1.00 0.00 H new ATOM 0 HA ARG A 75 -13.655 14.879 5.987 1.00 0.00 H new ATOM 0 HB2 ARG A 75 -11.694 15.514 7.498 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -10.616 14.779 6.327 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -12.238 16.420 4.730 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -12.047 17.370 6.190 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -9.512 16.865 6.038 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -9.823 16.215 4.440 1.00 0.00 H new ATOM 0 HE ARG A 75 -11.008 18.889 4.690 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -8.044 17.069 4.336 1.00 0.00 H new ATOM 0 HH12 ARG A 75 -7.198 18.371 3.493 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -9.927 20.554 3.609 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -8.255 20.328 3.085 1.00 0.00 H new ATOM 1181 N ASP A 76 -11.652 12.787 4.465 1.00 0.00 N ATOM 1182 CA ASP A 76 -11.320 12.248 3.121 1.00 0.00 C ATOM 1183 C ASP A 76 -12.479 11.382 2.651 1.00 0.00 C ATOM 1184 O ASP A 76 -12.841 11.372 1.490 1.00 0.00 O ATOM 1185 CB ASP A 76 -10.047 11.406 3.206 1.00 0.00 C ATOM 1186 CG ASP A 76 -8.838 12.268 2.837 1.00 0.00 C ATOM 1187 OD1 ASP A 76 -8.882 12.901 1.794 1.00 0.00 O ATOM 1188 OD2 ASP A 76 -7.889 12.282 3.604 1.00 0.00 O ATOM 0 H ASP A 76 -11.251 12.273 5.250 1.00 0.00 H new ATOM 0 HA ASP A 76 -11.155 13.065 2.418 1.00 0.00 H new ATOM 0 HB2 ASP A 76 -9.929 11.008 4.214 1.00 0.00 H new ATOM 0 HB3 ASP A 76 -10.117 10.552 2.532 1.00 0.00 H new ATOM 1193 N LEU A 77 -13.083 10.676 3.557 1.00 0.00 N ATOM 1194 CA LEU A 77 -14.234 9.834 3.195 1.00 0.00 C ATOM 1195 C LEU A 77 -15.408 10.760 2.954 1.00 0.00 C ATOM 1196 O LEU A 77 -16.224 10.536 2.089 1.00 0.00 O ATOM 1197 CB LEU A 77 -14.537 8.885 4.349 1.00 0.00 C ATOM 1198 CG LEU A 77 -15.901 8.226 4.146 1.00 0.00 C ATOM 1199 CD1 LEU A 77 -15.807 6.748 4.519 1.00 0.00 C ATOM 1200 CD2 LEU A 77 -16.934 8.914 5.044 1.00 0.00 C ATOM 0 H LEU A 77 -12.821 10.650 4.542 1.00 0.00 H new ATOM 0 HA LEU A 77 -14.031 9.241 2.303 1.00 0.00 H new ATOM 0 HB2 LEU A 77 -13.762 8.121 4.414 1.00 0.00 H new ATOM 0 HB3 LEU A 77 -14.526 9.432 5.292 1.00 0.00 H new ATOM 0 HG LEU A 77 -16.204 8.321 3.103 1.00 0.00 H new ATOM 0 HD11 LEU A 77 -16.778 6.274 4.376 1.00 0.00 H new ATOM 0 HD12 LEU A 77 -15.067 6.259 3.885 1.00 0.00 H new ATOM 0 HD13 LEU A 77 -15.508 6.655 5.563 1.00 0.00 H new ATOM 0 HD21 LEU A 77 -17.908 8.447 4.902 1.00 0.00 H new ATOM 0 HD22 LEU A 77 -16.633 8.815 6.087 1.00 0.00 H new ATOM 0 HD23 LEU A 77 -16.997 9.970 4.783 1.00 0.00 H new ATOM 1212 N GLN A 78 -15.485 11.826 3.694 1.00 0.00 N ATOM 1213 CA GLN A 78 -16.598 12.772 3.465 1.00 0.00 C ATOM 1214 C GLN A 78 -16.325 13.439 2.135 1.00 0.00 C ATOM 1215 O GLN A 78 -17.221 13.776 1.377 1.00 0.00 O ATOM 1216 CB GLN A 78 -16.665 13.816 4.585 1.00 0.00 C ATOM 1217 CG GLN A 78 -17.863 14.743 4.355 1.00 0.00 C ATOM 1218 CD GLN A 78 -19.162 13.944 4.483 1.00 0.00 C ATOM 1219 OE1 GLN A 78 -19.737 13.869 5.551 1.00 0.00 O ATOM 1220 NE2 GLN A 78 -19.654 13.341 3.434 1.00 0.00 N ATOM 0 H GLN A 78 -14.834 12.079 4.437 1.00 0.00 H new ATOM 0 HA GLN A 78 -17.556 12.252 3.458 1.00 0.00 H new ATOM 0 HB2 GLN A 78 -16.756 13.321 5.552 1.00 0.00 H new ATOM 0 HB3 GLN A 78 -15.743 14.397 4.610 1.00 0.00 H new ATOM 0 HG2 GLN A 78 -17.851 15.556 5.081 1.00 0.00 H new ATOM 0 HG3 GLN A 78 -17.800 15.197 3.366 1.00 0.00 H new ATOM 0 HE21 GLN A 78 -19.172 13.403 2.537 1.00 0.00 H new ATOM 0 HE22 GLN A 78 -20.520 12.808 3.512 1.00 0.00 H new ATOM 1229 N ALA A 79 -15.073 13.588 1.830 1.00 0.00 N ATOM 1230 CA ALA A 79 -14.696 14.186 0.538 1.00 0.00 C ATOM 1231 C ALA A 79 -14.957 13.147 -0.544 1.00 0.00 C ATOM 1232 O ALA A 79 -15.088 13.468 -1.707 1.00 0.00 O ATOM 1233 CB ALA A 79 -13.212 14.557 0.555 1.00 0.00 C ATOM 0 H ALA A 79 -14.292 13.318 2.428 1.00 0.00 H new ATOM 0 HA ALA A 79 -15.276 15.089 0.348 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -12.937 14.999 -0.402 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -13.026 15.275 1.353 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -12.615 13.661 0.726 1.00 0.00 H new ATOM 1239 N HIS A 80 -15.047 11.893 -0.170 1.00 0.00 N ATOM 1240 CA HIS A 80 -15.305 10.851 -1.205 1.00 0.00 C ATOM 1241 C HIS A 80 -16.758 10.961 -1.654 1.00 0.00 C ATOM 1242 O HIS A 80 -17.067 10.925 -2.828 1.00 0.00 O ATOM 1243 CB HIS A 80 -15.042 9.455 -0.638 1.00 0.00 C ATOM 1244 CG HIS A 80 -15.434 8.422 -1.656 1.00 0.00 C ATOM 1245 ND1 HIS A 80 -14.542 7.927 -2.594 1.00 0.00 N ATOM 1246 CD2 HIS A 80 -16.621 7.778 -1.891 1.00 0.00 C ATOM 1247 CE1 HIS A 80 -15.202 7.024 -3.343 1.00 0.00 C ATOM 1248 NE2 HIS A 80 -16.474 6.894 -2.956 1.00 0.00 N ATOM 0 H HIS A 80 -14.955 11.554 0.787 1.00 0.00 H new ATOM 0 HA HIS A 80 -14.637 11.007 -2.052 1.00 0.00 H new ATOM 0 HB2 HIS A 80 -13.988 9.347 -0.381 1.00 0.00 H new ATOM 0 HB3 HIS A 80 -15.610 9.310 0.281 1.00 0.00 H new ATOM 0 HD1 HIS A 80 -13.564 8.197 -2.698 1.00 0.00 H new ATOM 0 HD2 HIS A 80 -17.533 7.933 -1.334 1.00 0.00 H new ATOM 0 HE1 HIS A 80 -14.757 6.472 -4.158 1.00 0.00 H new ATOM 1256 N ILE A 81 -17.646 11.109 -0.719 1.00 0.00 N ATOM 1257 CA ILE A 81 -19.089 11.241 -1.065 1.00 0.00 C ATOM 1258 C ILE A 81 -19.291 12.462 -1.945 1.00 0.00 C ATOM 1259 O ILE A 81 -19.891 12.393 -2.993 1.00 0.00 O ATOM 1260 CB ILE A 81 -19.918 11.438 0.207 1.00 0.00 C ATOM 1261 CG1 ILE A 81 -19.300 10.657 1.360 1.00 0.00 C ATOM 1262 CG2 ILE A 81 -21.362 10.984 -0.017 1.00 0.00 C ATOM 1263 CD1 ILE A 81 -19.028 9.207 0.947 1.00 0.00 C ATOM 0 H ILE A 81 -17.436 11.145 0.279 1.00 0.00 H new ATOM 0 HA ILE A 81 -19.404 10.336 -1.584 1.00 0.00 H new ATOM 0 HB ILE A 81 -19.922 12.499 0.456 1.00 0.00 H new ATOM 0 HG12 ILE A 81 -18.370 11.133 1.671 1.00 0.00 H new ATOM 0 HG13 ILE A 81 -19.970 10.676 2.219 1.00 0.00 H new ATOM 0 HG21 ILE A 81 -21.936 11.132 0.898 1.00 0.00 H new ATOM 0 HG22 ILE A 81 -21.806 11.569 -0.822 1.00 0.00 H new ATOM 0 HG23 ILE A 81 -21.374 9.928 -0.286 1.00 0.00 H new ATOM 0 HD11 ILE A 81 -18.587 8.667 1.785 1.00 0.00 H new ATOM 0 HD12 ILE A 81 -19.964 8.729 0.660 1.00 0.00 H new ATOM 0 HD13 ILE A 81 -18.339 9.192 0.102 1.00 0.00 H new ATOM 1275 N ASN A 82 -18.803 13.583 -1.515 1.00 0.00 N ATOM 1276 CA ASN A 82 -18.980 14.823 -2.309 1.00 0.00 C ATOM 1277 C ASN A 82 -18.168 14.730 -3.589 1.00 0.00 C ATOM 1278 O ASN A 82 -18.386 15.476 -4.524 1.00 0.00 O ATOM 1279 CB ASN A 82 -18.506 16.025 -1.490 1.00 0.00 C ATOM 1280 CG ASN A 82 -18.901 15.834 -0.025 1.00 0.00 C ATOM 1281 OD1 ASN A 82 -19.990 15.384 0.269 1.00 0.00 O ATOM 1282 ND2 ASN A 82 -18.055 16.159 0.913 1.00 0.00 N ATOM 0 H ASN A 82 -18.286 13.696 -0.643 1.00 0.00 H new ATOM 0 HA ASN A 82 -20.034 14.945 -2.558 1.00 0.00 H new ATOM 0 HB2 ASN A 82 -17.425 16.132 -1.575 1.00 0.00 H new ATOM 0 HB3 ASN A 82 -18.949 16.941 -1.880 1.00 0.00 H new ATOM 0 HD21 ASN A 82 -18.308 16.035 1.893 1.00 0.00 H new ATOM 0 HD22 ASN A 82 -17.140 16.537 0.666 1.00 0.00 H new ATOM 1289 N HIS A 83 -17.210 13.846 -3.642 1.00 0.00 N ATOM 1290 CA HIS A 83 -16.382 13.765 -4.872 1.00 0.00 C ATOM 1291 C HIS A 83 -17.011 12.858 -5.935 1.00 0.00 C ATOM 1292 O HIS A 83 -16.795 13.066 -7.113 1.00 0.00 O ATOM 1293 CB HIS A 83 -14.989 13.236 -4.532 1.00 0.00 C ATOM 1294 CG HIS A 83 -14.154 14.355 -3.972 1.00 0.00 C ATOM 1295 ND1 HIS A 83 -12.773 14.390 -4.110 1.00 0.00 N ATOM 1296 CD2 HIS A 83 -14.491 15.487 -3.272 1.00 0.00 C ATOM 1297 CE1 HIS A 83 -12.334 15.510 -3.505 1.00 0.00 C ATOM 1298 NE2 HIS A 83 -13.341 16.210 -2.980 1.00 0.00 N ATOM 0 H HIS A 83 -16.969 13.188 -2.900 1.00 0.00 H new ATOM 0 HA HIS A 83 -16.317 14.774 -5.280 1.00 0.00 H new ATOM 0 HB2 HIS A 83 -15.063 12.425 -3.808 1.00 0.00 H new ATOM 0 HB3 HIS A 83 -14.516 12.825 -5.424 1.00 0.00 H new ATOM 0 HD2 HIS A 83 -15.494 15.771 -2.992 1.00 0.00 H new ATOM 0 HE1 HIS A 83 -11.296 15.805 -3.451 1.00 0.00 H new ATOM 0 HE2 HIS A 83 -13.280 17.092 -2.471 1.00 0.00 H new ATOM 1307 N ARG A 84 -17.741 11.835 -5.550 1.00 0.00 N ATOM 1308 CA ARG A 84 -18.317 10.909 -6.580 1.00 0.00 C ATOM 1309 C ARG A 84 -19.816 10.675 -6.383 1.00 0.00 C ATOM 1310 O ARG A 84 -20.503 10.277 -7.302 1.00 0.00 O ATOM 1311 CB ARG A 84 -17.586 9.570 -6.496 1.00 0.00 C ATOM 1312 CG ARG A 84 -16.190 9.791 -5.909 1.00 0.00 C ATOM 1313 CD ARG A 84 -15.379 8.503 -6.017 1.00 0.00 C ATOM 1314 NE ARG A 84 -14.902 8.330 -7.418 1.00 0.00 N ATOM 1315 CZ ARG A 84 -14.458 7.171 -7.818 1.00 0.00 C ATOM 1316 NH1 ARG A 84 -14.431 6.162 -6.992 1.00 0.00 N ATOM 1317 NH2 ARG A 84 -14.042 7.020 -9.046 1.00 0.00 N ATOM 0 H ARG A 84 -17.960 11.603 -4.581 1.00 0.00 H new ATOM 0 HA ARG A 84 -18.185 11.372 -7.558 1.00 0.00 H new ATOM 0 HB2 ARG A 84 -18.149 8.874 -5.874 1.00 0.00 H new ATOM 0 HB3 ARG A 84 -17.510 9.122 -7.487 1.00 0.00 H new ATOM 0 HG2 ARG A 84 -15.684 10.597 -6.441 1.00 0.00 H new ATOM 0 HG3 ARG A 84 -16.268 10.097 -4.866 1.00 0.00 H new ATOM 0 HD2 ARG A 84 -14.530 8.537 -5.334 1.00 0.00 H new ATOM 0 HD3 ARG A 84 -15.991 7.650 -5.722 1.00 0.00 H new ATOM 0 HE ARG A 84 -14.923 9.119 -8.065 1.00 0.00 H new ATOM 0 HH11 ARG A 84 -14.757 6.279 -6.033 1.00 0.00 H new ATOM 0 HH12 ARG A 84 -14.084 5.256 -7.305 1.00 0.00 H new ATOM 0 HH21 ARG A 84 -14.064 7.809 -9.693 1.00 0.00 H new ATOM 0 HH22 ARG A 84 -13.695 6.113 -9.359 1.00 0.00 H new ATOM 1331 N HIS A 85 -20.328 10.895 -5.206 1.00 0.00 N ATOM 1332 CA HIS A 85 -21.778 10.656 -4.968 1.00 0.00 C ATOM 1333 C HIS A 85 -22.509 11.993 -4.967 1.00 0.00 C ATOM 1334 O HIS A 85 -23.526 12.159 -5.610 1.00 0.00 O ATOM 1335 CB HIS A 85 -21.953 9.961 -3.619 1.00 0.00 C ATOM 1336 CG HIS A 85 -20.983 8.811 -3.519 1.00 0.00 C ATOM 1337 ND1 HIS A 85 -21.405 7.506 -3.318 1.00 0.00 N ATOM 1338 CD2 HIS A 85 -19.610 8.755 -3.587 1.00 0.00 C ATOM 1339 CE1 HIS A 85 -20.307 6.727 -3.272 1.00 0.00 C ATOM 1340 NE2 HIS A 85 -19.187 7.438 -3.431 1.00 0.00 N ATOM 0 H HIS A 85 -19.805 11.230 -4.397 1.00 0.00 H new ATOM 0 HA HIS A 85 -22.190 10.023 -5.754 1.00 0.00 H new ATOM 0 HB2 HIS A 85 -21.780 10.668 -2.808 1.00 0.00 H new ATOM 0 HB3 HIS A 85 -22.976 9.599 -3.514 1.00 0.00 H new ATOM 0 HD2 HIS A 85 -18.959 9.604 -3.738 1.00 0.00 H new ATOM 0 HE1 HIS A 85 -20.329 5.657 -3.124 1.00 0.00 H new ATOM 0 HE2 HIS A 85 -18.228 7.090 -3.437 1.00 0.00 H new