USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 250 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 92 CYS SG : rot -143:sc= 0.338 USER MOD Set 1.2: A 95 HIS : no HD1:sc= 0.0884 K(o=-1.3,f=-2.5) USER MOD Set 1.3: A 111 CYS SG : rot -76:sc= -1.93! USER MOD Set 1.4: A 114 CYS SG : rot 180:sc= 0.168 USER MOD Single : A 100 HIS : no HD1:sc= -0.29 X(o=-0.29,f=-0.073) USER MOD Single : A 103 CYS SG : rot 11:sc= -0.67 USER MOD Single : A 105 LYS NZ :NH3+ 135:sc= -0.958 (180deg=-3.06!) USER MOD Single : A 108 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 116 GLN : amide:sc= -0.031 X(o=-0.031,f=-0.031) USER MOD Single : A 117 SER OG : rot 180:sc= 0 USER MOD Single : A 125 MET CE :methyl -172:sc= -0.0227 (180deg=-0.253) USER MOD ----------------------------------------------------------------- ATOM 46 N GLU A 90 10.874 4.961 -10.774 1.00 0.00 N ATOM 47 CA GLU A 90 10.468 5.959 -9.760 1.00 0.00 C ATOM 48 C GLU A 90 9.341 6.838 -10.333 1.00 0.00 C ATOM 49 O GLU A 90 9.552 7.588 -11.296 1.00 0.00 O ATOM 50 CB GLU A 90 11.673 6.842 -9.326 1.00 0.00 C ATOM 51 CG GLU A 90 12.833 6.090 -8.637 1.00 0.00 C ATOM 52 CD GLU A 90 13.990 7.028 -8.231 1.00 0.00 C ATOM 53 OE1 GLU A 90 14.844 7.340 -9.090 1.00 0.00 O ATOM 54 OE2 GLU A 90 14.057 7.453 -7.054 1.00 0.00 O ATOM 0 HA GLU A 90 10.108 5.432 -8.876 1.00 0.00 H new ATOM 0 HB2 GLU A 90 12.065 7.350 -10.207 1.00 0.00 H new ATOM 0 HB3 GLU A 90 11.310 7.614 -8.648 1.00 0.00 H new ATOM 0 HG2 GLU A 90 12.455 5.580 -7.751 1.00 0.00 H new ATOM 0 HG3 GLU A 90 13.213 5.321 -9.309 1.00 0.00 H new ATOM 61 N ARG A 91 8.143 6.721 -9.742 1.00 0.00 N ATOM 62 CA ARG A 91 6.916 7.363 -10.244 1.00 0.00 C ATOM 63 C ARG A 91 6.157 8.072 -9.104 1.00 0.00 C ATOM 64 O ARG A 91 6.042 7.535 -8.002 1.00 0.00 O ATOM 65 CB ARG A 91 5.998 6.312 -10.938 1.00 0.00 C ATOM 66 CG ARG A 91 6.605 5.674 -12.217 1.00 0.00 C ATOM 67 CD ARG A 91 5.815 4.454 -12.706 1.00 0.00 C ATOM 68 NE ARG A 91 5.798 3.390 -11.682 1.00 0.00 N ATOM 69 CZ ARG A 91 4.719 2.692 -11.291 1.00 0.00 C ATOM 70 NH1 ARG A 91 3.531 2.892 -11.864 1.00 0.00 N ATOM 71 NH2 ARG A 91 4.838 1.784 -10.341 1.00 0.00 N ATOM 0 H ARG A 91 7.996 6.173 -8.894 1.00 0.00 H new ATOM 0 HA ARG A 91 7.203 8.116 -10.978 1.00 0.00 H new ATOM 0 HB2 ARG A 91 5.770 5.520 -10.225 1.00 0.00 H new ATOM 0 HB3 ARG A 91 5.053 6.789 -11.198 1.00 0.00 H new ATOM 0 HG2 ARG A 91 6.638 6.421 -13.010 1.00 0.00 H new ATOM 0 HG3 ARG A 91 7.634 5.378 -12.016 1.00 0.00 H new ATOM 0 HD2 ARG A 91 4.794 4.750 -12.945 1.00 0.00 H new ATOM 0 HD3 ARG A 91 6.260 4.072 -13.625 1.00 0.00 H new ATOM 0 HE ARG A 91 6.685 3.165 -11.231 1.00 0.00 H new ATOM 0 HH11 ARG A 91 3.434 3.582 -12.609 1.00 0.00 H new ATOM 0 HH12 ARG A 91 2.720 2.355 -11.557 1.00 0.00 H new ATOM 0 HH21 ARG A 91 5.746 1.615 -9.908 1.00 0.00 H new ATOM 0 HH22 ARG A 91 4.022 1.251 -10.040 1.00 0.00 H new ATOM 85 N CYS A 92 5.673 9.304 -9.380 1.00 0.00 N ATOM 86 CA CYS A 92 4.807 10.057 -8.441 1.00 0.00 C ATOM 87 C CYS A 92 3.400 9.438 -8.458 1.00 0.00 C ATOM 88 O CYS A 92 2.668 9.616 -9.427 1.00 0.00 O ATOM 89 CB CYS A 92 4.745 11.564 -8.816 1.00 0.00 C ATOM 90 SG CYS A 92 4.273 12.687 -7.440 1.00 0.00 S ATOM 0 H CYS A 92 5.868 9.801 -10.249 1.00 0.00 H new ATOM 0 HA CYS A 92 5.228 9.990 -7.438 1.00 0.00 H new ATOM 0 HB2 CYS A 92 5.720 11.869 -9.196 1.00 0.00 H new ATOM 0 HB3 CYS A 92 4.032 11.691 -9.630 1.00 0.00 H new ATOM 0 HG CYS A 92 3.523 13.644 -7.899 1.00 0.00 H new ATOM 95 N ALA A 93 3.040 8.708 -7.386 1.00 0.00 N ATOM 96 CA ALA A 93 1.784 7.915 -7.312 1.00 0.00 C ATOM 97 C ALA A 93 0.507 8.793 -7.257 1.00 0.00 C ATOM 98 O ALA A 93 -0.602 8.302 -7.511 1.00 0.00 O ATOM 99 CB ALA A 93 1.846 6.973 -6.099 1.00 0.00 C ATOM 0 H ALA A 93 3.609 8.647 -6.541 1.00 0.00 H new ATOM 0 HA ALA A 93 1.711 7.337 -8.233 1.00 0.00 H new ATOM 0 HB1 ALA A 93 0.926 6.391 -6.043 1.00 0.00 H new ATOM 0 HB2 ALA A 93 2.696 6.299 -6.205 1.00 0.00 H new ATOM 0 HB3 ALA A 93 1.960 7.560 -5.188 1.00 0.00 H new ATOM 105 N VAL A 94 0.670 10.085 -6.916 1.00 0.00 N ATOM 106 CA VAL A 94 -0.454 11.049 -6.843 1.00 0.00 C ATOM 107 C VAL A 94 -1.040 11.339 -8.246 1.00 0.00 C ATOM 108 O VAL A 94 -2.257 11.522 -8.393 1.00 0.00 O ATOM 109 CB VAL A 94 -0.009 12.394 -6.143 1.00 0.00 C ATOM 110 CG1 VAL A 94 -1.158 13.439 -6.071 1.00 0.00 C ATOM 111 CG2 VAL A 94 0.552 12.116 -4.728 1.00 0.00 C ATOM 0 H VAL A 94 1.576 10.492 -6.684 1.00 0.00 H new ATOM 0 HA VAL A 94 -1.235 10.590 -6.237 1.00 0.00 H new ATOM 0 HB VAL A 94 0.778 12.823 -6.763 1.00 0.00 H new ATOM 0 HG11 VAL A 94 -0.797 14.343 -5.581 1.00 0.00 H new ATOM 0 HG12 VAL A 94 -1.493 13.682 -7.080 1.00 0.00 H new ATOM 0 HG13 VAL A 94 -1.991 13.026 -5.502 1.00 0.00 H new ATOM 0 HG21 VAL A 94 0.852 13.056 -4.265 1.00 0.00 H new ATOM 0 HG22 VAL A 94 -0.217 11.640 -4.119 1.00 0.00 H new ATOM 0 HG23 VAL A 94 1.416 11.456 -4.802 1.00 0.00 H new ATOM 121 N HIS A 95 -0.168 11.363 -9.276 1.00 0.00 N ATOM 122 CA HIS A 95 -0.580 11.661 -10.673 1.00 0.00 C ATOM 123 C HIS A 95 -0.541 10.370 -11.516 1.00 0.00 C ATOM 124 O HIS A 95 -1.391 10.145 -12.377 1.00 0.00 O ATOM 125 CB HIS A 95 0.356 12.731 -11.325 1.00 0.00 C ATOM 126 CG HIS A 95 0.910 13.764 -10.380 1.00 0.00 C ATOM 127 ND1 HIS A 95 0.194 14.405 -9.395 1.00 0.00 N ATOM 128 CD2 HIS A 95 2.184 14.173 -10.237 1.00 0.00 C ATOM 129 CE1 HIS A 95 1.067 15.147 -8.689 1.00 0.00 C ATOM 130 NE2 HIS A 95 2.304 15.027 -9.164 1.00 0.00 N ATOM 0 H HIS A 95 0.830 11.180 -9.170 1.00 0.00 H new ATOM 0 HA HIS A 95 -1.594 12.059 -10.646 1.00 0.00 H new ATOM 0 HB2 HIS A 95 1.189 12.217 -11.804 1.00 0.00 H new ATOM 0 HB3 HIS A 95 -0.198 13.243 -12.112 1.00 0.00 H new ATOM 0 HD2 HIS A 95 3.001 13.872 -10.877 1.00 0.00 H new ATOM 0 HE1 HIS A 95 0.797 15.762 -7.843 1.00 0.00 H new ATOM 0 HE2 HIS A 95 3.153 15.469 -8.811 1.00 0.00 H new ATOM 138 N GLY A 96 0.473 9.534 -11.235 1.00 0.00 N ATOM 139 CA GLY A 96 0.768 8.326 -12.018 1.00 0.00 C ATOM 140 C GLY A 96 1.760 8.602 -13.147 1.00 0.00 C ATOM 141 O GLY A 96 1.737 7.937 -14.190 1.00 0.00 O ATOM 0 H GLY A 96 1.113 9.680 -10.454 1.00 0.00 H new ATOM 0 HA2 GLY A 96 1.173 7.558 -11.360 1.00 0.00 H new ATOM 0 HA3 GLY A 96 -0.157 7.931 -12.437 1.00 0.00 H new ATOM 145 N GLU A 97 2.642 9.593 -12.915 1.00 0.00 N ATOM 146 CA GLU A 97 3.738 9.969 -13.840 1.00 0.00 C ATOM 147 C GLU A 97 5.078 9.457 -13.291 1.00 0.00 C ATOM 148 O GLU A 97 5.144 9.082 -12.126 1.00 0.00 O ATOM 149 CB GLU A 97 3.828 11.519 -13.967 1.00 0.00 C ATOM 150 CG GLU A 97 4.281 12.234 -12.671 1.00 0.00 C ATOM 151 CD GLU A 97 4.560 13.728 -12.862 1.00 0.00 C ATOM 152 OE1 GLU A 97 3.615 14.461 -13.211 1.00 0.00 O ATOM 153 OE2 GLU A 97 5.713 14.172 -12.648 1.00 0.00 O ATOM 0 H GLU A 97 2.616 10.164 -12.070 1.00 0.00 H new ATOM 0 HA GLU A 97 3.531 9.527 -14.815 1.00 0.00 H new ATOM 0 HB2 GLU A 97 4.524 11.767 -14.768 1.00 0.00 H new ATOM 0 HB3 GLU A 97 2.852 11.906 -14.261 1.00 0.00 H new ATOM 0 HG2 GLU A 97 3.511 12.111 -11.910 1.00 0.00 H new ATOM 0 HG3 GLU A 97 5.182 11.750 -12.294 1.00 0.00 H new ATOM 160 N ARG A 98 6.146 9.497 -14.112 1.00 0.00 N ATOM 161 CA ARG A 98 7.530 9.295 -13.629 1.00 0.00 C ATOM 162 C ARG A 98 7.971 10.548 -12.843 1.00 0.00 C ATOM 163 O ARG A 98 7.886 11.666 -13.368 1.00 0.00 O ATOM 164 CB ARG A 98 8.507 9.027 -14.812 1.00 0.00 C ATOM 165 CG ARG A 98 9.949 8.670 -14.377 1.00 0.00 C ATOM 166 CD ARG A 98 10.883 8.329 -15.558 1.00 0.00 C ATOM 167 NE ARG A 98 11.078 9.470 -16.478 1.00 0.00 N ATOM 168 CZ ARG A 98 12.252 9.855 -17.013 1.00 0.00 C ATOM 169 NH1 ARG A 98 13.387 9.201 -16.747 1.00 0.00 N ATOM 170 NH2 ARG A 98 12.283 10.898 -17.821 1.00 0.00 N ATOM 0 H ARG A 98 6.078 9.668 -15.115 1.00 0.00 H new ATOM 0 HA ARG A 98 7.555 8.420 -12.979 1.00 0.00 H new ATOM 0 HB2 ARG A 98 8.110 8.213 -15.418 1.00 0.00 H new ATOM 0 HB3 ARG A 98 8.540 9.911 -15.448 1.00 0.00 H new ATOM 0 HG2 ARG A 98 10.370 9.508 -13.821 1.00 0.00 H new ATOM 0 HG3 ARG A 98 9.914 7.821 -13.695 1.00 0.00 H new ATOM 0 HD2 ARG A 98 11.851 8.010 -15.171 1.00 0.00 H new ATOM 0 HD3 ARG A 98 10.469 7.487 -16.112 1.00 0.00 H new ATOM 0 HE ARG A 98 10.251 10.012 -16.729 1.00 0.00 H new ATOM 0 HH11 ARG A 98 13.376 8.391 -16.127 1.00 0.00 H new ATOM 0 HH12 ARG A 98 14.264 9.512 -17.164 1.00 0.00 H new ATOM 0 HH21 ARG A 98 11.423 11.404 -18.034 1.00 0.00 H new ATOM 0 HH22 ARG A 98 13.167 11.199 -18.232 1.00 0.00 H new ATOM 184 N LEU A 99 8.403 10.368 -11.569 1.00 0.00 N ATOM 185 CA LEU A 99 8.860 11.495 -10.731 1.00 0.00 C ATOM 186 C LEU A 99 10.270 11.930 -11.176 1.00 0.00 C ATOM 187 O LEU A 99 11.104 11.075 -11.501 1.00 0.00 O ATOM 188 CB LEU A 99 8.794 11.150 -9.190 1.00 0.00 C ATOM 189 CG LEU A 99 9.763 10.049 -8.607 1.00 0.00 C ATOM 190 CD1 LEU A 99 11.181 10.587 -8.295 1.00 0.00 C ATOM 191 CD2 LEU A 99 9.169 9.362 -7.353 1.00 0.00 C ATOM 0 H LEU A 99 8.443 9.460 -11.107 1.00 0.00 H new ATOM 0 HA LEU A 99 8.182 12.336 -10.874 1.00 0.00 H new ATOM 0 HB2 LEU A 99 8.976 12.073 -8.639 1.00 0.00 H new ATOM 0 HB3 LEU A 99 7.773 10.841 -8.966 1.00 0.00 H new ATOM 0 HG LEU A 99 9.864 9.307 -9.399 1.00 0.00 H new ATOM 0 HD11 LEU A 99 11.797 9.780 -7.897 1.00 0.00 H new ATOM 0 HD12 LEU A 99 11.633 10.972 -9.209 1.00 0.00 H new ATOM 0 HD13 LEU A 99 11.112 11.388 -7.559 1.00 0.00 H new ATOM 0 HD21 LEU A 99 9.868 8.611 -6.984 1.00 0.00 H new ATOM 0 HD22 LEU A 99 8.995 10.108 -6.578 1.00 0.00 H new ATOM 0 HD23 LEU A 99 8.226 8.882 -7.613 1.00 0.00 H new ATOM 203 N HIS A 100 10.510 13.252 -11.235 1.00 0.00 N ATOM 204 CA HIS A 100 11.842 13.817 -11.516 1.00 0.00 C ATOM 205 C HIS A 100 11.984 15.186 -10.806 1.00 0.00 C ATOM 206 O HIS A 100 11.526 16.214 -11.310 1.00 0.00 O ATOM 207 CB HIS A 100 12.054 13.951 -13.073 1.00 0.00 C ATOM 208 CG HIS A 100 13.000 12.954 -13.699 1.00 0.00 C ATOM 209 ND1 HIS A 100 13.369 12.998 -15.020 1.00 0.00 N ATOM 210 CD2 HIS A 100 13.685 11.910 -13.156 1.00 0.00 C ATOM 211 CE1 HIS A 100 14.248 12.025 -15.232 1.00 0.00 C ATOM 212 NE2 HIS A 100 14.476 11.332 -14.135 1.00 0.00 N ATOM 0 H HIS A 100 9.788 13.957 -11.090 1.00 0.00 H new ATOM 0 HA HIS A 100 12.614 13.150 -11.131 1.00 0.00 H new ATOM 0 HB2 HIS A 100 11.084 13.858 -13.561 1.00 0.00 H new ATOM 0 HB3 HIS A 100 12.423 14.955 -13.285 1.00 0.00 H new ATOM 0 HD2 HIS A 100 13.622 11.585 -12.128 1.00 0.00 H new ATOM 0 HE1 HIS A 100 14.717 11.827 -16.184 1.00 0.00 H new ATOM 0 HE2 HIS A 100 15.104 10.536 -14.029 1.00 0.00 H new ATOM 220 N LEU A 101 12.563 15.140 -9.597 1.00 0.00 N ATOM 221 CA LEU A 101 13.002 16.313 -8.801 1.00 0.00 C ATOM 222 C LEU A 101 13.775 15.739 -7.598 1.00 0.00 C ATOM 223 O LEU A 101 13.397 14.687 -7.085 1.00 0.00 O ATOM 224 CB LEU A 101 11.774 17.190 -8.353 1.00 0.00 C ATOM 225 CG LEU A 101 12.001 18.653 -7.829 1.00 0.00 C ATOM 226 CD1 LEU A 101 12.666 18.712 -6.446 1.00 0.00 C ATOM 227 CD2 LEU A 101 12.758 19.509 -8.862 1.00 0.00 C ATOM 0 H LEU A 101 12.748 14.256 -9.123 1.00 0.00 H new ATOM 0 HA LEU A 101 13.635 16.981 -9.384 1.00 0.00 H new ATOM 0 HB2 LEU A 101 11.094 17.252 -9.202 1.00 0.00 H new ATOM 0 HB3 LEU A 101 11.254 16.642 -7.567 1.00 0.00 H new ATOM 0 HG LEU A 101 11.008 19.083 -7.697 1.00 0.00 H new ATOM 0 HD11 LEU A 101 12.792 19.753 -6.147 1.00 0.00 H new ATOM 0 HD12 LEU A 101 12.038 18.199 -5.718 1.00 0.00 H new ATOM 0 HD13 LEU A 101 13.641 18.227 -6.490 1.00 0.00 H new ATOM 0 HD21 LEU A 101 12.898 20.515 -8.468 1.00 0.00 H new ATOM 0 HD22 LEU A 101 13.730 19.060 -9.064 1.00 0.00 H new ATOM 0 HD23 LEU A 101 12.182 19.558 -9.786 1.00 0.00 H new ATOM 239 N PHE A 102 14.836 16.397 -7.156 1.00 0.00 N ATOM 240 CA PHE A 102 15.582 15.993 -5.957 1.00 0.00 C ATOM 241 C PHE A 102 15.690 17.210 -5.048 1.00 0.00 C ATOM 242 O PHE A 102 16.324 18.200 -5.410 1.00 0.00 O ATOM 243 CB PHE A 102 16.981 15.453 -6.335 1.00 0.00 C ATOM 244 CG PHE A 102 17.773 14.906 -5.150 1.00 0.00 C ATOM 245 CD1 PHE A 102 17.554 13.610 -4.681 1.00 0.00 C ATOM 246 CD2 PHE A 102 18.727 15.685 -4.495 1.00 0.00 C ATOM 247 CE1 PHE A 102 18.260 13.117 -3.597 1.00 0.00 C ATOM 248 CE2 PHE A 102 19.429 15.191 -3.414 1.00 0.00 C ATOM 249 CZ PHE A 102 19.199 13.906 -2.966 1.00 0.00 C ATOM 0 H PHE A 102 15.211 17.228 -7.614 1.00 0.00 H new ATOM 0 HA PHE A 102 15.062 15.186 -5.441 1.00 0.00 H new ATOM 0 HB2 PHE A 102 16.867 14.664 -7.078 1.00 0.00 H new ATOM 0 HB3 PHE A 102 17.554 16.253 -6.804 1.00 0.00 H new ATOM 0 HD1 PHE A 102 16.824 12.983 -5.171 1.00 0.00 H new ATOM 0 HD2 PHE A 102 18.919 16.690 -4.839 1.00 0.00 H new ATOM 0 HE1 PHE A 102 18.075 12.113 -3.245 1.00 0.00 H new ATOM 0 HE2 PHE A 102 20.160 15.812 -2.917 1.00 0.00 H new ATOM 0 HZ PHE A 102 19.753 13.519 -2.123 1.00 0.00 H new ATOM 259 N CYS A 103 15.040 17.149 -3.883 1.00 0.00 N ATOM 260 CA CYS A 103 15.024 18.260 -2.935 1.00 0.00 C ATOM 261 C CYS A 103 16.298 18.204 -2.087 1.00 0.00 C ATOM 262 O CYS A 103 16.645 17.147 -1.560 1.00 0.00 O ATOM 263 CB CYS A 103 13.755 18.212 -2.062 1.00 0.00 C ATOM 264 SG CYS A 103 13.559 19.639 -0.964 1.00 0.00 S ATOM 0 H CYS A 103 14.514 16.332 -3.574 1.00 0.00 H new ATOM 0 HA CYS A 103 15.002 19.207 -3.474 1.00 0.00 H new ATOM 0 HB2 CYS A 103 12.882 18.144 -2.712 1.00 0.00 H new ATOM 0 HB3 CYS A 103 13.775 17.304 -1.460 1.00 0.00 H new ATOM 0 HG CYS A 103 14.428 20.553 -1.280 1.00 0.00 H new ATOM 270 N GLU A 104 17.003 19.335 -1.989 1.00 0.00 N ATOM 271 CA GLU A 104 18.300 19.426 -1.293 1.00 0.00 C ATOM 272 C GLU A 104 18.121 19.406 0.237 1.00 0.00 C ATOM 273 O GLU A 104 18.902 18.761 0.949 1.00 0.00 O ATOM 274 CB GLU A 104 19.035 20.713 -1.737 1.00 0.00 C ATOM 275 CG GLU A 104 19.521 20.710 -3.200 1.00 0.00 C ATOM 276 CD GLU A 104 20.647 19.690 -3.446 1.00 0.00 C ATOM 277 OE1 GLU A 104 21.783 19.938 -2.975 1.00 0.00 O ATOM 278 OE2 GLU A 104 20.404 18.644 -4.079 1.00 0.00 O ATOM 0 H GLU A 104 16.693 20.220 -2.390 1.00 0.00 H new ATOM 0 HA GLU A 104 18.898 18.556 -1.562 1.00 0.00 H new ATOM 0 HB2 GLU A 104 18.368 21.563 -1.592 1.00 0.00 H new ATOM 0 HB3 GLU A 104 19.894 20.867 -1.084 1.00 0.00 H new ATOM 0 HG2 GLU A 104 18.681 20.485 -3.858 1.00 0.00 H new ATOM 0 HG3 GLU A 104 19.874 21.707 -3.464 1.00 0.00 H new ATOM 285 N LYS A 105 17.099 20.128 0.735 1.00 0.00 N ATOM 286 CA LYS A 105 16.811 20.208 2.185 1.00 0.00 C ATOM 287 C LYS A 105 16.183 18.894 2.701 1.00 0.00 C ATOM 288 O LYS A 105 16.497 18.430 3.804 1.00 0.00 O ATOM 289 CB LYS A 105 15.883 21.415 2.503 1.00 0.00 C ATOM 290 CG LYS A 105 14.522 21.408 1.781 1.00 0.00 C ATOM 291 CD LYS A 105 13.554 22.519 2.264 1.00 0.00 C ATOM 292 CE LYS A 105 12.944 22.271 3.664 1.00 0.00 C ATOM 293 NZ LYS A 105 13.915 22.488 4.770 1.00 0.00 N ATOM 0 H LYS A 105 16.456 20.667 0.155 1.00 0.00 H new ATOM 0 HA LYS A 105 17.759 20.359 2.702 1.00 0.00 H new ATOM 0 HB2 LYS A 105 15.705 21.442 3.578 1.00 0.00 H new ATOM 0 HB3 LYS A 105 16.408 22.334 2.244 1.00 0.00 H new ATOM 0 HG2 LYS A 105 14.688 21.524 0.710 1.00 0.00 H new ATOM 0 HG3 LYS A 105 14.048 20.437 1.927 1.00 0.00 H new ATOM 0 HD2 LYS A 105 14.088 23.469 2.277 1.00 0.00 H new ATOM 0 HD3 LYS A 105 12.745 22.618 1.541 1.00 0.00 H new ATOM 0 HE2 LYS A 105 12.089 22.933 3.804 1.00 0.00 H new ATOM 0 HE3 LYS A 105 12.568 21.249 3.714 1.00 0.00 H new ATOM 0 HZ1 LYS A 105 13.462 23.041 5.526 1.00 0.00 H new ATOM 0 HZ2 LYS A 105 14.221 21.569 5.149 1.00 0.00 H new ATOM 0 HZ3 LYS A 105 14.742 23.006 4.410 1.00 0.00 H new ATOM 307 N ASP A 106 15.296 18.320 1.882 1.00 0.00 N ATOM 308 CA ASP A 106 14.554 17.086 2.206 1.00 0.00 C ATOM 309 C ASP A 106 15.429 15.842 1.953 1.00 0.00 C ATOM 310 O ASP A 106 15.281 14.815 2.624 1.00 0.00 O ATOM 311 CB ASP A 106 13.260 17.058 1.358 1.00 0.00 C ATOM 312 CG ASP A 106 12.398 15.793 1.512 1.00 0.00 C ATOM 313 OD1 ASP A 106 11.994 15.468 2.655 1.00 0.00 O ATOM 314 OD2 ASP A 106 12.079 15.151 0.489 1.00 0.00 O ATOM 0 H ASP A 106 15.067 18.700 0.963 1.00 0.00 H new ATOM 0 HA ASP A 106 14.288 17.073 3.263 1.00 0.00 H new ATOM 0 HB2 ASP A 106 12.654 17.925 1.622 1.00 0.00 H new ATOM 0 HB3 ASP A 106 13.531 17.167 0.308 1.00 0.00 H new ATOM 319 N GLY A 107 16.338 15.963 0.972 1.00 0.00 N ATOM 320 CA GLY A 107 17.306 14.910 0.640 1.00 0.00 C ATOM 321 C GLY A 107 16.697 13.680 -0.031 1.00 0.00 C ATOM 322 O GLY A 107 17.385 12.669 -0.217 1.00 0.00 O ATOM 0 H GLY A 107 16.421 16.795 0.388 1.00 0.00 H new ATOM 0 HA2 GLY A 107 18.067 15.328 -0.018 1.00 0.00 H new ATOM 0 HA3 GLY A 107 17.812 14.597 1.554 1.00 0.00 H new ATOM 326 N LYS A 108 15.406 13.765 -0.401 1.00 0.00 N ATOM 327 CA LYS A 108 14.676 12.674 -1.074 1.00 0.00 C ATOM 328 C LYS A 108 14.234 13.128 -2.488 1.00 0.00 C ATOM 329 O LYS A 108 14.498 14.272 -2.895 1.00 0.00 O ATOM 330 CB LYS A 108 13.451 12.249 -0.217 1.00 0.00 C ATOM 331 CG LYS A 108 13.792 11.749 1.206 1.00 0.00 C ATOM 332 CD LYS A 108 12.539 11.493 2.082 1.00 0.00 C ATOM 333 CE LYS A 108 11.577 10.436 1.495 1.00 0.00 C ATOM 334 NZ LYS A 108 12.217 9.098 1.334 1.00 0.00 N ATOM 0 H LYS A 108 14.837 14.596 -0.241 1.00 0.00 H new ATOM 0 HA LYS A 108 15.333 11.811 -1.182 1.00 0.00 H new ATOM 0 HB2 LYS A 108 12.772 13.098 -0.135 1.00 0.00 H new ATOM 0 HB3 LYS A 108 12.914 11.461 -0.744 1.00 0.00 H new ATOM 0 HG2 LYS A 108 14.369 10.827 1.131 1.00 0.00 H new ATOM 0 HG3 LYS A 108 14.428 12.484 1.699 1.00 0.00 H new ATOM 0 HD2 LYS A 108 12.859 11.170 3.073 1.00 0.00 H new ATOM 0 HD3 LYS A 108 11.999 12.431 2.211 1.00 0.00 H new ATOM 0 HE2 LYS A 108 10.707 10.342 2.145 1.00 0.00 H new ATOM 0 HE3 LYS A 108 11.215 10.779 0.526 1.00 0.00 H new ATOM 0 HZ1 LYS A 108 11.527 8.429 0.937 1.00 0.00 H new ATOM 0 HZ2 LYS A 108 13.031 9.178 0.692 1.00 0.00 H new ATOM 0 HZ3 LYS A 108 12.540 8.754 2.261 1.00 0.00 H new ATOM 348 N ALA A 109 13.548 12.231 -3.220 1.00 0.00 N ATOM 349 CA ALA A 109 13.189 12.436 -4.638 1.00 0.00 C ATOM 350 C ALA A 109 11.701 12.828 -4.811 1.00 0.00 C ATOM 351 O ALA A 109 10.799 12.008 -4.592 1.00 0.00 O ATOM 352 CB ALA A 109 13.518 11.154 -5.426 1.00 0.00 C ATOM 0 H ALA A 109 13.225 11.339 -2.844 1.00 0.00 H new ATOM 0 HA ALA A 109 13.774 13.269 -5.029 1.00 0.00 H new ATOM 0 HB1 ALA A 109 13.257 11.294 -6.475 1.00 0.00 H new ATOM 0 HB2 ALA A 109 14.583 10.939 -5.343 1.00 0.00 H new ATOM 0 HB3 ALA A 109 12.947 10.320 -5.018 1.00 0.00 H new ATOM 358 N LEU A 110 11.459 14.096 -5.196 1.00 0.00 N ATOM 359 CA LEU A 110 10.116 14.609 -5.547 1.00 0.00 C ATOM 360 C LEU A 110 9.876 14.494 -7.066 1.00 0.00 C ATOM 361 O LEU A 110 10.687 13.915 -7.795 1.00 0.00 O ATOM 362 CB LEU A 110 9.959 16.091 -5.082 1.00 0.00 C ATOM 363 CG LEU A 110 10.176 16.363 -3.555 1.00 0.00 C ATOM 364 CD1 LEU A 110 10.025 17.866 -3.221 1.00 0.00 C ATOM 365 CD2 LEU A 110 9.218 15.508 -2.698 1.00 0.00 C ATOM 0 H LEU A 110 12.193 14.800 -5.273 1.00 0.00 H new ATOM 0 HA LEU A 110 9.370 14.004 -5.032 1.00 0.00 H new ATOM 0 HB2 LEU A 110 10.666 16.703 -5.643 1.00 0.00 H new ATOM 0 HB3 LEU A 110 8.959 16.431 -5.352 1.00 0.00 H new ATOM 0 HG LEU A 110 11.198 16.072 -3.312 1.00 0.00 H new ATOM 0 HD11 LEU A 110 10.182 18.019 -2.153 1.00 0.00 H new ATOM 0 HD12 LEU A 110 10.763 18.439 -3.782 1.00 0.00 H new ATOM 0 HD13 LEU A 110 9.024 18.200 -3.492 1.00 0.00 H new ATOM 0 HD21 LEU A 110 9.390 15.717 -1.642 1.00 0.00 H new ATOM 0 HD22 LEU A 110 8.187 15.752 -2.953 1.00 0.00 H new ATOM 0 HD23 LEU A 110 9.400 14.451 -2.893 1.00 0.00 H new ATOM 377 N CYS A 111 8.729 15.008 -7.542 1.00 0.00 N ATOM 378 CA CYS A 111 8.507 15.263 -8.985 1.00 0.00 C ATOM 379 C CYS A 111 8.439 16.780 -9.191 1.00 0.00 C ATOM 380 O CYS A 111 8.003 17.507 -8.282 1.00 0.00 O ATOM 381 CB CYS A 111 7.211 14.603 -9.506 1.00 0.00 C ATOM 382 SG CYS A 111 5.743 15.662 -9.410 1.00 0.00 S ATOM 0 H CYS A 111 7.936 15.257 -6.951 1.00 0.00 H new ATOM 0 HA CYS A 111 9.330 14.824 -9.549 1.00 0.00 H new ATOM 0 HB2 CYS A 111 7.361 14.304 -10.543 1.00 0.00 H new ATOM 0 HB3 CYS A 111 7.026 13.693 -8.935 1.00 0.00 H new ATOM 0 HG CYS A 111 5.331 15.722 -8.179 1.00 0.00 H new ATOM 387 N TRP A 112 8.865 17.260 -10.375 1.00 0.00 N ATOM 388 CA TRP A 112 8.931 18.707 -10.680 1.00 0.00 C ATOM 389 C TRP A 112 7.543 19.383 -10.586 1.00 0.00 C ATOM 390 O TRP A 112 7.455 20.558 -10.255 1.00 0.00 O ATOM 391 CB TRP A 112 9.568 18.921 -12.075 1.00 0.00 C ATOM 392 CG TRP A 112 9.808 20.376 -12.445 1.00 0.00 C ATOM 393 CD1 TRP A 112 10.489 21.313 -11.715 1.00 0.00 C ATOM 394 CD2 TRP A 112 9.382 21.045 -13.643 1.00 0.00 C ATOM 395 NE1 TRP A 112 10.495 22.513 -12.378 1.00 0.00 N ATOM 396 CE2 TRP A 112 9.826 22.375 -13.561 1.00 0.00 C ATOM 397 CE3 TRP A 112 8.658 20.646 -14.768 1.00 0.00 C ATOM 398 CZ2 TRP A 112 9.579 23.308 -14.565 1.00 0.00 C ATOM 399 CZ3 TRP A 112 8.415 21.567 -15.768 1.00 0.00 C ATOM 400 CH2 TRP A 112 8.869 22.888 -15.659 1.00 0.00 C ATOM 0 H TRP A 112 9.171 16.663 -11.143 1.00 0.00 H new ATOM 0 HA TRP A 112 9.560 19.184 -9.928 1.00 0.00 H new ATOM 0 HB2 TRP A 112 10.519 18.389 -12.111 1.00 0.00 H new ATOM 0 HB3 TRP A 112 8.922 18.470 -12.828 1.00 0.00 H new ATOM 0 HD1 TRP A 112 10.954 21.133 -10.757 1.00 0.00 H new ATOM 0 HE1 TRP A 112 10.930 23.372 -12.041 1.00 0.00 H new ATOM 0 HE3 TRP A 112 8.294 19.633 -14.855 1.00 0.00 H new ATOM 0 HZ2 TRP A 112 9.934 24.325 -14.484 1.00 0.00 H new ATOM 0 HZ3 TRP A 112 7.866 21.264 -16.648 1.00 0.00 H new ATOM 0 HH2 TRP A 112 8.655 23.589 -16.453 1.00 0.00 H new ATOM 411 N VAL A 113 6.476 18.612 -10.841 1.00 0.00 N ATOM 412 CA VAL A 113 5.077 19.085 -10.708 1.00 0.00 C ATOM 413 C VAL A 113 4.758 19.491 -9.250 1.00 0.00 C ATOM 414 O VAL A 113 4.129 20.525 -9.011 1.00 0.00 O ATOM 415 CB VAL A 113 4.073 17.981 -11.195 1.00 0.00 C ATOM 416 CG1 VAL A 113 2.600 18.429 -11.059 1.00 0.00 C ATOM 417 CG2 VAL A 113 4.396 17.570 -12.647 1.00 0.00 C ATOM 0 H VAL A 113 6.551 17.642 -11.146 1.00 0.00 H new ATOM 0 HA VAL A 113 4.964 19.967 -11.338 1.00 0.00 H new ATOM 0 HB VAL A 113 4.197 17.113 -10.547 1.00 0.00 H new ATOM 0 HG11 VAL A 113 1.944 17.632 -11.408 1.00 0.00 H new ATOM 0 HG12 VAL A 113 2.381 18.647 -10.014 1.00 0.00 H new ATOM 0 HG13 VAL A 113 2.435 19.324 -11.659 1.00 0.00 H new ATOM 0 HG21 VAL A 113 3.693 16.804 -12.973 1.00 0.00 H new ATOM 0 HG22 VAL A 113 4.313 18.440 -13.298 1.00 0.00 H new ATOM 0 HG23 VAL A 113 5.411 17.176 -12.696 1.00 0.00 H new ATOM 427 N CYS A 114 5.229 18.678 -8.286 1.00 0.00 N ATOM 428 CA CYS A 114 5.033 18.953 -6.843 1.00 0.00 C ATOM 429 C CYS A 114 5.984 20.079 -6.357 1.00 0.00 C ATOM 430 O CYS A 114 5.758 20.662 -5.295 1.00 0.00 O ATOM 431 CB CYS A 114 5.194 17.661 -5.994 1.00 0.00 C ATOM 432 SG CYS A 114 3.841 16.428 -6.191 1.00 0.00 S ATOM 0 H CYS A 114 5.750 17.822 -8.477 1.00 0.00 H new ATOM 0 HA CYS A 114 4.010 19.304 -6.705 1.00 0.00 H new ATOM 0 HB2 CYS A 114 6.139 17.186 -6.258 1.00 0.00 H new ATOM 0 HB3 CYS A 114 5.260 17.941 -4.943 1.00 0.00 H new ATOM 0 HG CYS A 114 4.083 15.395 -5.440 1.00 0.00 H new ATOM 437 N ALA A 115 7.047 20.368 -7.142 1.00 0.00 N ATOM 438 CA ALA A 115 7.913 21.550 -6.924 1.00 0.00 C ATOM 439 C ALA A 115 7.226 22.830 -7.447 1.00 0.00 C ATOM 440 O ALA A 115 7.342 23.907 -6.848 1.00 0.00 O ATOM 441 CB ALA A 115 9.271 21.345 -7.612 1.00 0.00 C ATOM 0 H ALA A 115 7.327 19.794 -7.938 1.00 0.00 H new ATOM 0 HA ALA A 115 8.080 21.667 -5.853 1.00 0.00 H new ATOM 0 HB1 ALA A 115 9.899 22.220 -7.445 1.00 0.00 H new ATOM 0 HB2 ALA A 115 9.759 20.463 -7.197 1.00 0.00 H new ATOM 0 HB3 ALA A 115 9.119 21.206 -8.682 1.00 0.00 H new ATOM 447 N GLN A 116 6.500 22.690 -8.577 1.00 0.00 N ATOM 448 CA GLN A 116 5.747 23.800 -9.210 1.00 0.00 C ATOM 449 C GLN A 116 4.351 23.971 -8.571 1.00 0.00 C ATOM 450 O GLN A 116 3.597 24.885 -8.933 1.00 0.00 O ATOM 451 CB GLN A 116 5.622 23.576 -10.745 1.00 0.00 C ATOM 452 CG GLN A 116 6.965 23.453 -11.500 1.00 0.00 C ATOM 453 CD GLN A 116 7.935 24.619 -11.258 1.00 0.00 C ATOM 454 OE1 GLN A 116 8.781 24.571 -10.361 1.00 0.00 O ATOM 455 NE2 GLN A 116 7.814 25.676 -12.049 1.00 0.00 N ATOM 0 H GLN A 116 6.418 21.805 -9.078 1.00 0.00 H new ATOM 0 HA GLN A 116 6.307 24.719 -9.038 1.00 0.00 H new ATOM 0 HB2 GLN A 116 5.041 22.670 -10.918 1.00 0.00 H new ATOM 0 HB3 GLN A 116 5.057 24.404 -11.173 1.00 0.00 H new ATOM 0 HG2 GLN A 116 7.451 22.524 -11.204 1.00 0.00 H new ATOM 0 HG3 GLN A 116 6.762 23.380 -12.569 1.00 0.00 H new ATOM 0 HE21 GLN A 116 7.105 25.686 -12.782 1.00 0.00 H new ATOM 0 HE22 GLN A 116 8.430 26.479 -11.925 1.00 0.00 H new ATOM 464 N SER A 117 4.013 23.069 -7.633 1.00 0.00 N ATOM 465 CA SER A 117 2.830 23.196 -6.770 1.00 0.00 C ATOM 466 C SER A 117 3.077 24.292 -5.722 1.00 0.00 C ATOM 467 O SER A 117 4.227 24.572 -5.369 1.00 0.00 O ATOM 468 CB SER A 117 2.529 21.844 -6.075 1.00 0.00 C ATOM 469 OG SER A 117 1.387 21.919 -5.235 1.00 0.00 O ATOM 0 H SER A 117 4.558 22.226 -7.453 1.00 0.00 H new ATOM 0 HA SER A 117 1.968 23.470 -7.378 1.00 0.00 H new ATOM 0 HB2 SER A 117 2.373 21.075 -6.831 1.00 0.00 H new ATOM 0 HB3 SER A 117 3.393 21.540 -5.485 1.00 0.00 H new ATOM 0 HG SER A 117 1.230 21.046 -4.817 1.00 0.00 H new ATOM 591 N ALA A 124 15.729 25.252 -1.876 1.00 0.00 N ATOM 592 CA ALA A 124 16.828 24.350 -2.219 1.00 0.00 C ATOM 593 C ALA A 124 16.250 23.003 -2.698 1.00 0.00 C ATOM 594 O ALA A 124 15.971 22.102 -1.897 1.00 0.00 O ATOM 595 CB ALA A 124 17.776 24.188 -1.018 1.00 0.00 C ATOM 0 HA ALA A 124 17.418 24.769 -3.034 1.00 0.00 H new ATOM 0 HB1 ALA A 124 18.590 23.514 -1.285 1.00 0.00 H new ATOM 0 HB2 ALA A 124 18.185 25.160 -0.744 1.00 0.00 H new ATOM 0 HB3 ALA A 124 17.225 23.774 -0.173 1.00 0.00 H new ATOM 601 N MET A 125 16.013 22.922 -4.018 1.00 0.00 N ATOM 602 CA MET A 125 15.466 21.731 -4.681 1.00 0.00 C ATOM 603 C MET A 125 15.893 21.730 -6.176 1.00 0.00 C ATOM 604 O MET A 125 15.505 22.615 -6.950 1.00 0.00 O ATOM 605 CB MET A 125 13.910 21.684 -4.470 1.00 0.00 C ATOM 606 CG MET A 125 13.107 22.843 -5.089 1.00 0.00 C ATOM 607 SD MET A 125 11.444 23.043 -4.393 1.00 0.00 S ATOM 608 CE MET A 125 10.846 21.358 -4.266 1.00 0.00 C ATOM 0 H MET A 125 16.199 23.692 -4.660 1.00 0.00 H new ATOM 0 HA MET A 125 15.868 20.818 -4.241 1.00 0.00 H new ATOM 0 HB2 MET A 125 13.536 20.748 -4.884 1.00 0.00 H new ATOM 0 HB3 MET A 125 13.710 21.661 -3.399 1.00 0.00 H new ATOM 0 HG2 MET A 125 13.662 23.771 -4.950 1.00 0.00 H new ATOM 0 HG3 MET A 125 13.023 22.680 -6.163 1.00 0.00 H new ATOM 0 HE1 MET A 125 9.792 21.366 -3.988 1.00 0.00 H new ATOM 0 HE2 MET A 125 10.964 20.857 -5.227 1.00 0.00 H new ATOM 0 HE3 MET A 125 11.418 20.825 -3.506 1.00 0.00 H new ATOM 618 N VAL A 126 16.756 20.764 -6.555 1.00 0.00 N ATOM 619 CA VAL A 126 17.351 20.681 -7.920 1.00 0.00 C ATOM 620 C VAL A 126 16.560 19.690 -8.825 1.00 0.00 C ATOM 621 O VAL A 126 16.134 18.643 -8.348 1.00 0.00 O ATOM 622 CB VAL A 126 18.880 20.273 -7.856 1.00 0.00 C ATOM 623 CG1 VAL A 126 19.699 21.323 -7.069 1.00 0.00 C ATOM 624 CG2 VAL A 126 19.075 18.862 -7.249 1.00 0.00 C ATOM 0 H VAL A 126 17.064 20.018 -5.931 1.00 0.00 H new ATOM 0 HA VAL A 126 17.281 21.674 -8.364 1.00 0.00 H new ATOM 0 HB VAL A 126 19.249 20.243 -8.881 1.00 0.00 H new ATOM 0 HG11 VAL A 126 20.746 21.020 -7.039 1.00 0.00 H new ATOM 0 HG12 VAL A 126 19.616 22.292 -7.560 1.00 0.00 H new ATOM 0 HG13 VAL A 126 19.314 21.397 -6.052 1.00 0.00 H new ATOM 0 HG21 VAL A 126 20.138 18.621 -7.223 1.00 0.00 H new ATOM 0 HG22 VAL A 126 18.674 18.843 -6.236 1.00 0.00 H new ATOM 0 HG23 VAL A 126 18.551 18.127 -7.860 1.00 0.00 H new ATOM 634 N PRO A 127 16.311 20.021 -10.141 1.00 0.00 N ATOM 635 CA PRO A 127 15.614 19.100 -11.089 1.00 0.00 C ATOM 636 C PRO A 127 16.447 17.857 -11.501 1.00 0.00 C ATOM 637 O PRO A 127 17.568 17.987 -12.013 1.00 0.00 O ATOM 638 CB PRO A 127 15.330 20.006 -12.316 1.00 0.00 C ATOM 639 CG PRO A 127 16.400 21.052 -12.258 1.00 0.00 C ATOM 640 CD PRO A 127 16.617 21.329 -10.786 1.00 0.00 C ATOM 0 HA PRO A 127 14.725 18.667 -10.631 1.00 0.00 H new ATOM 0 HB2 PRO A 127 15.376 19.441 -13.247 1.00 0.00 H new ATOM 0 HB3 PRO A 127 14.336 20.450 -12.261 1.00 0.00 H new ATOM 0 HG2 PRO A 127 17.317 20.701 -12.731 1.00 0.00 H new ATOM 0 HG3 PRO A 127 16.095 21.955 -12.786 1.00 0.00 H new ATOM 0 HD2 PRO A 127 17.639 21.648 -10.583 1.00 0.00 H new ATOM 0 HD3 PRO A 127 15.959 22.119 -10.424 1.00 0.00 H new ATOM 648 N LEU A 128 15.879 16.655 -11.264 1.00 0.00 N ATOM 649 CA LEU A 128 16.395 15.390 -11.823 1.00 0.00 C ATOM 650 C LEU A 128 16.086 15.346 -13.329 1.00 0.00 C ATOM 651 O LEU A 128 14.926 15.491 -13.728 1.00 0.00 O ATOM 652 CB LEU A 128 15.754 14.157 -11.121 1.00 0.00 C ATOM 653 CG LEU A 128 16.201 13.872 -9.656 1.00 0.00 C ATOM 654 CD1 LEU A 128 15.351 12.745 -9.017 1.00 0.00 C ATOM 655 CD2 LEU A 128 17.709 13.532 -9.590 1.00 0.00 C ATOM 0 H LEU A 128 15.051 16.536 -10.680 1.00 0.00 H new ATOM 0 HA LEU A 128 17.471 15.349 -11.656 1.00 0.00 H new ATOM 0 HB2 LEU A 128 14.672 14.287 -11.127 1.00 0.00 H new ATOM 0 HB3 LEU A 128 15.972 13.273 -11.721 1.00 0.00 H new ATOM 0 HG LEU A 128 16.035 14.781 -9.078 1.00 0.00 H new ATOM 0 HD11 LEU A 128 15.688 12.570 -7.995 1.00 0.00 H new ATOM 0 HD12 LEU A 128 14.302 13.041 -9.008 1.00 0.00 H new ATOM 0 HD13 LEU A 128 15.464 11.830 -9.598 1.00 0.00 H new ATOM 0 HD21 LEU A 128 17.993 13.338 -8.556 1.00 0.00 H new ATOM 0 HD22 LEU A 128 17.909 12.647 -10.194 1.00 0.00 H new ATOM 0 HD23 LEU A 128 18.288 14.372 -9.974 1.00 0.00 H new