USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=6 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 -142:sc= 0.312 USER MOD Set 1.2: A 95 HIS : no HD1:sc= -0.239 K(o=-1.2,f=-2.1) USER MOD Set 1.3: A 111 CYS SG : rot -73:sc= -1.52! USER MOD Set 1.4: A 114 CYS SG : rot 125:sc= 0.211 USER MOD Single : A 100 HIS : no HD1:sc= -0.0297 X(o=-0.03,f=-0.0058) USER MOD Single : A 103 CYS SG : rot 170:sc= -0.741 USER MOD Single : A 105 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 108 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 116 GLN : amide:sc= 0.272 K(o=0.27,f=-0.94!) USER MOD Single : A 117 SER OG : rot 180:sc= 0 USER MOD Single : A 125 MET CE :methyl -169:sc= 0 (180deg=-0.306) USER MOD ----------------------------------------------------------------- ATOM 46 N GLU A 90 11.189 5.491 -10.296 1.00 0.00 N ATOM 47 CA GLU A 90 11.263 6.887 -9.822 1.00 0.00 C ATOM 48 C GLU A 90 10.041 7.628 -10.383 1.00 0.00 C ATOM 49 O GLU A 90 10.169 8.529 -11.207 1.00 0.00 O ATOM 50 CB GLU A 90 12.588 7.594 -10.251 1.00 0.00 C ATOM 51 CG GLU A 90 13.900 6.953 -9.752 1.00 0.00 C ATOM 52 CD GLU A 90 14.320 5.705 -10.553 1.00 0.00 C ATOM 53 OE1 GLU A 90 14.015 4.565 -10.125 1.00 0.00 O ATOM 54 OE2 GLU A 90 14.941 5.865 -11.627 1.00 0.00 O ATOM 0 HA GLU A 90 11.260 6.899 -8.732 1.00 0.00 H new ATOM 0 HB2 GLU A 90 12.618 7.631 -11.340 1.00 0.00 H new ATOM 0 HB3 GLU A 90 12.555 8.625 -9.898 1.00 0.00 H new ATOM 0 HG2 GLU A 90 14.699 7.693 -9.803 1.00 0.00 H new ATOM 0 HG3 GLU A 90 13.785 6.680 -8.703 1.00 0.00 H new ATOM 61 N ARG A 91 8.851 7.210 -9.942 1.00 0.00 N ATOM 62 CA ARG A 91 7.566 7.696 -10.476 1.00 0.00 C ATOM 63 C ARG A 91 6.636 8.109 -9.320 1.00 0.00 C ATOM 64 O ARG A 91 6.485 7.365 -8.342 1.00 0.00 O ATOM 65 CB ARG A 91 6.897 6.607 -11.378 1.00 0.00 C ATOM 66 CG ARG A 91 7.755 6.152 -12.585 1.00 0.00 C ATOM 67 CD ARG A 91 7.027 5.165 -13.518 1.00 0.00 C ATOM 68 NE ARG A 91 5.837 5.771 -14.162 1.00 0.00 N ATOM 69 CZ ARG A 91 5.652 5.910 -15.488 1.00 0.00 C ATOM 70 NH1 ARG A 91 6.615 5.602 -16.348 1.00 0.00 N ATOM 71 NH2 ARG A 91 4.501 6.376 -15.948 1.00 0.00 N ATOM 0 H ARG A 91 8.747 6.519 -9.199 1.00 0.00 H new ATOM 0 HA ARG A 91 7.751 8.573 -11.097 1.00 0.00 H new ATOM 0 HB2 ARG A 91 6.667 5.736 -10.764 1.00 0.00 H new ATOM 0 HB3 ARG A 91 5.948 6.994 -11.749 1.00 0.00 H new ATOM 0 HG2 ARG A 91 8.055 7.029 -13.159 1.00 0.00 H new ATOM 0 HG3 ARG A 91 8.668 5.685 -12.216 1.00 0.00 H new ATOM 0 HD2 ARG A 91 7.717 4.820 -14.288 1.00 0.00 H new ATOM 0 HD3 ARG A 91 6.721 4.288 -12.948 1.00 0.00 H new ATOM 0 HE ARG A 91 5.096 6.111 -13.549 1.00 0.00 H new ATOM 0 HH11 ARG A 91 7.511 5.254 -16.007 1.00 0.00 H new ATOM 0 HH12 ARG A 91 6.459 5.713 -17.350 1.00 0.00 H new ATOM 0 HH21 ARG A 91 3.757 6.629 -15.298 1.00 0.00 H new ATOM 0 HH22 ARG A 91 4.359 6.482 -16.952 1.00 0.00 H new ATOM 85 N CYS A 92 6.040 9.321 -9.437 1.00 0.00 N ATOM 86 CA CYS A 92 5.104 9.869 -8.430 1.00 0.00 C ATOM 87 C CYS A 92 3.811 9.039 -8.486 1.00 0.00 C ATOM 88 O CYS A 92 3.007 9.231 -9.396 1.00 0.00 O ATOM 89 CB CYS A 92 4.811 11.377 -8.718 1.00 0.00 C ATOM 90 SG CYS A 92 4.252 12.360 -7.268 1.00 0.00 S ATOM 0 H CYS A 92 6.195 9.943 -10.230 1.00 0.00 H new ATOM 0 HA CYS A 92 5.542 9.808 -7.434 1.00 0.00 H new ATOM 0 HB2 CYS A 92 5.715 11.835 -9.120 1.00 0.00 H new ATOM 0 HB3 CYS A 92 4.049 11.440 -9.495 1.00 0.00 H new ATOM 0 HG CYS A 92 3.345 13.212 -7.645 1.00 0.00 H new ATOM 95 N ALA A 93 3.639 8.106 -7.527 1.00 0.00 N ATOM 96 CA ALA A 93 2.573 7.078 -7.577 1.00 0.00 C ATOM 97 C ALA A 93 1.145 7.659 -7.425 1.00 0.00 C ATOM 98 O ALA A 93 0.155 6.953 -7.648 1.00 0.00 O ATOM 99 CB ALA A 93 2.856 6.005 -6.514 1.00 0.00 C ATOM 0 H ALA A 93 4.231 8.042 -6.699 1.00 0.00 H new ATOM 0 HA ALA A 93 2.595 6.631 -8.571 1.00 0.00 H new ATOM 0 HB1 ALA A 93 2.075 5.246 -6.546 1.00 0.00 H new ATOM 0 HB2 ALA A 93 3.822 5.541 -6.714 1.00 0.00 H new ATOM 0 HB3 ALA A 93 2.873 6.467 -5.527 1.00 0.00 H new ATOM 105 N VAL A 94 1.056 8.948 -7.049 1.00 0.00 N ATOM 106 CA VAL A 94 -0.221 9.683 -6.951 1.00 0.00 C ATOM 107 C VAL A 94 -0.828 9.907 -8.356 1.00 0.00 C ATOM 108 O VAL A 94 -1.995 9.583 -8.600 1.00 0.00 O ATOM 109 CB VAL A 94 -0.028 11.061 -6.218 1.00 0.00 C ATOM 110 CG1 VAL A 94 -1.357 11.850 -6.099 1.00 0.00 C ATOM 111 CG2 VAL A 94 0.622 10.859 -4.831 1.00 0.00 C ATOM 0 H VAL A 94 1.870 9.512 -6.804 1.00 0.00 H new ATOM 0 HA VAL A 94 -0.910 9.077 -6.362 1.00 0.00 H new ATOM 0 HB VAL A 94 0.646 11.661 -6.830 1.00 0.00 H new ATOM 0 HG11 VAL A 94 -1.175 12.794 -5.586 1.00 0.00 H new ATOM 0 HG12 VAL A 94 -1.753 12.048 -7.095 1.00 0.00 H new ATOM 0 HG13 VAL A 94 -2.079 11.263 -5.532 1.00 0.00 H new ATOM 0 HG21 VAL A 94 0.746 11.826 -4.343 1.00 0.00 H new ATOM 0 HG22 VAL A 94 -0.017 10.222 -4.219 1.00 0.00 H new ATOM 0 HG23 VAL A 94 1.597 10.386 -4.951 1.00 0.00 H new ATOM 121 N HIS A 95 -0.007 10.451 -9.268 1.00 0.00 N ATOM 122 CA HIS A 95 -0.434 10.764 -10.648 1.00 0.00 C ATOM 123 C HIS A 95 -0.182 9.530 -11.541 1.00 0.00 C ATOM 124 O HIS A 95 -0.906 9.284 -12.508 1.00 0.00 O ATOM 125 CB HIS A 95 0.342 12.001 -11.204 1.00 0.00 C ATOM 126 CG HIS A 95 0.723 13.044 -10.172 1.00 0.00 C ATOM 127 ND1 HIS A 95 -0.049 13.407 -9.094 1.00 0.00 N ATOM 128 CD2 HIS A 95 1.890 13.699 -10.020 1.00 0.00 C ATOM 129 CE1 HIS A 95 0.683 14.237 -8.333 1.00 0.00 C ATOM 130 NE2 HIS A 95 1.883 14.445 -8.861 1.00 0.00 N ATOM 0 H HIS A 95 0.966 10.686 -9.075 1.00 0.00 H new ATOM 0 HA HIS A 95 -1.496 11.010 -10.647 1.00 0.00 H new ATOM 0 HB2 HIS A 95 1.250 11.649 -11.694 1.00 0.00 H new ATOM 0 HB3 HIS A 95 -0.269 12.478 -11.970 1.00 0.00 H new ATOM 0 HD2 HIS A 95 2.718 13.647 -10.712 1.00 0.00 H new ATOM 0 HE1 HIS A 95 0.339 14.679 -7.409 1.00 0.00 H new ATOM 0 HE2 HIS A 95 2.634 15.028 -8.491 1.00 0.00 H new ATOM 138 N GLY A 96 0.879 8.770 -11.190 1.00 0.00 N ATOM 139 CA GLY A 96 1.344 7.608 -11.965 1.00 0.00 C ATOM 140 C GLY A 96 2.443 7.981 -12.957 1.00 0.00 C ATOM 141 O GLY A 96 2.976 7.119 -13.654 1.00 0.00 O ATOM 0 H GLY A 96 1.437 8.950 -10.355 1.00 0.00 H new ATOM 0 HA2 GLY A 96 1.716 6.844 -11.283 1.00 0.00 H new ATOM 0 HA3 GLY A 96 0.503 7.172 -12.504 1.00 0.00 H new ATOM 145 N GLU A 97 2.802 9.282 -12.975 1.00 0.00 N ATOM 146 CA GLU A 97 3.820 9.847 -13.894 1.00 0.00 C ATOM 147 C GLU A 97 5.239 9.537 -13.403 1.00 0.00 C ATOM 148 O GLU A 97 5.440 9.295 -12.213 1.00 0.00 O ATOM 149 CB GLU A 97 3.666 11.391 -13.994 1.00 0.00 C ATOM 150 CG GLU A 97 3.938 12.143 -12.661 1.00 0.00 C ATOM 151 CD GLU A 97 4.055 13.667 -12.800 1.00 0.00 C ATOM 152 OE1 GLU A 97 3.140 14.283 -13.369 1.00 0.00 O ATOM 153 OE2 GLU A 97 5.038 14.256 -12.287 1.00 0.00 O ATOM 0 H GLU A 97 2.393 9.976 -12.350 1.00 0.00 H new ATOM 0 HA GLU A 97 3.664 9.390 -14.871 1.00 0.00 H new ATOM 0 HB2 GLU A 97 4.350 11.765 -14.756 1.00 0.00 H new ATOM 0 HB3 GLU A 97 2.656 11.624 -14.330 1.00 0.00 H new ATOM 0 HG2 GLU A 97 3.135 11.916 -11.960 1.00 0.00 H new ATOM 0 HG3 GLU A 97 4.860 11.759 -12.224 1.00 0.00 H new ATOM 160 N ARG A 98 6.206 9.600 -14.329 1.00 0.00 N ATOM 161 CA ARG A 98 7.637 9.595 -14.007 1.00 0.00 C ATOM 162 C ARG A 98 8.021 10.958 -13.373 1.00 0.00 C ATOM 163 O ARG A 98 7.651 12.011 -13.908 1.00 0.00 O ATOM 164 CB ARG A 98 8.457 9.324 -15.301 1.00 0.00 C ATOM 165 CG ARG A 98 9.984 9.391 -15.119 1.00 0.00 C ATOM 166 CD ARG A 98 10.562 8.260 -14.248 1.00 0.00 C ATOM 167 NE ARG A 98 11.786 8.694 -13.542 1.00 0.00 N ATOM 168 CZ ARG A 98 13.043 8.479 -13.934 1.00 0.00 C ATOM 169 NH1 ARG A 98 13.303 7.855 -15.072 1.00 0.00 N ATOM 170 NH2 ARG A 98 14.036 8.913 -13.183 1.00 0.00 N ATOM 0 H ARG A 98 6.014 9.656 -15.329 1.00 0.00 H new ATOM 0 HA ARG A 98 7.861 8.805 -13.290 1.00 0.00 H new ATOM 0 HB2 ARG A 98 8.193 8.338 -15.683 1.00 0.00 H new ATOM 0 HB3 ARG A 98 8.163 10.049 -16.060 1.00 0.00 H new ATOM 0 HG2 ARG A 98 10.458 9.358 -16.100 1.00 0.00 H new ATOM 0 HG3 ARG A 98 10.244 10.350 -14.671 1.00 0.00 H new ATOM 0 HD2 ARG A 98 9.815 7.941 -13.521 1.00 0.00 H new ATOM 0 HD3 ARG A 98 10.788 7.396 -14.873 1.00 0.00 H new ATOM 0 HE ARG A 98 11.657 9.208 -12.670 1.00 0.00 H new ATOM 0 HH11 ARG A 98 12.537 7.531 -15.663 1.00 0.00 H new ATOM 0 HH12 ARG A 98 14.269 7.698 -15.358 1.00 0.00 H new ATOM 0 HH21 ARG A 98 13.839 9.407 -12.313 1.00 0.00 H new ATOM 0 HH22 ARG A 98 15.001 8.755 -13.472 1.00 0.00 H new ATOM 184 N LEU A 99 8.758 10.927 -12.249 1.00 0.00 N ATOM 185 CA LEU A 99 9.149 12.141 -11.515 1.00 0.00 C ATOM 186 C LEU A 99 10.598 12.505 -11.833 1.00 0.00 C ATOM 187 O LEU A 99 11.419 11.610 -12.104 1.00 0.00 O ATOM 188 CB LEU A 99 8.905 11.978 -9.968 1.00 0.00 C ATOM 189 CG LEU A 99 9.715 10.897 -9.149 1.00 0.00 C ATOM 190 CD1 LEU A 99 11.177 11.298 -8.845 1.00 0.00 C ATOM 191 CD2 LEU A 99 8.981 10.506 -7.840 1.00 0.00 C ATOM 0 H LEU A 99 9.098 10.063 -11.826 1.00 0.00 H new ATOM 0 HA LEU A 99 8.518 12.966 -11.844 1.00 0.00 H new ATOM 0 HB2 LEU A 99 9.098 12.946 -9.506 1.00 0.00 H new ATOM 0 HB3 LEU A 99 7.846 11.764 -9.828 1.00 0.00 H new ATOM 0 HG LEU A 99 9.766 10.028 -9.805 1.00 0.00 H new ATOM 0 HD11 LEU A 99 11.663 10.502 -8.280 1.00 0.00 H new ATOM 0 HD12 LEU A 99 11.713 11.458 -9.781 1.00 0.00 H new ATOM 0 HD13 LEU A 99 11.188 12.217 -8.259 1.00 0.00 H new ATOM 0 HD21 LEU A 99 9.567 9.761 -7.303 1.00 0.00 H new ATOM 0 HD22 LEU A 99 8.857 11.390 -7.214 1.00 0.00 H new ATOM 0 HD23 LEU A 99 8.002 10.092 -8.082 1.00 0.00 H new ATOM 203 N HIS A 100 10.897 13.819 -11.811 1.00 0.00 N ATOM 204 CA HIS A 100 12.272 14.339 -11.837 1.00 0.00 C ATOM 205 C HIS A 100 12.346 15.614 -10.971 1.00 0.00 C ATOM 206 O HIS A 100 12.006 16.712 -11.433 1.00 0.00 O ATOM 207 CB HIS A 100 12.712 14.643 -13.299 1.00 0.00 C ATOM 208 CG HIS A 100 12.930 13.423 -14.154 1.00 0.00 C ATOM 209 ND1 HIS A 100 11.991 12.922 -15.027 1.00 0.00 N ATOM 210 CD2 HIS A 100 13.995 12.576 -14.231 1.00 0.00 C ATOM 211 CE1 HIS A 100 12.501 11.823 -15.592 1.00 0.00 C ATOM 212 NE2 HIS A 100 13.712 11.565 -15.137 1.00 0.00 N ATOM 0 H HIS A 100 10.186 14.550 -11.775 1.00 0.00 H new ATOM 0 HA HIS A 100 12.951 13.589 -11.432 1.00 0.00 H new ATOM 0 HB2 HIS A 100 11.955 15.270 -13.770 1.00 0.00 H new ATOM 0 HB3 HIS A 100 13.635 15.223 -13.274 1.00 0.00 H new ATOM 0 HD2 HIS A 100 14.915 12.676 -13.674 1.00 0.00 H new ATOM 0 HE1 HIS A 100 11.987 11.222 -16.328 1.00 0.00 H new ATOM 0 HE2 HIS A 100 14.315 10.784 -15.397 1.00 0.00 H new ATOM 220 N LEU A 101 12.749 15.428 -9.694 1.00 0.00 N ATOM 221 CA LEU A 101 13.024 16.518 -8.731 1.00 0.00 C ATOM 222 C LEU A 101 13.682 15.886 -7.490 1.00 0.00 C ATOM 223 O LEU A 101 13.061 15.076 -6.825 1.00 0.00 O ATOM 224 CB LEU A 101 11.698 17.290 -8.365 1.00 0.00 C ATOM 225 CG LEU A 101 11.787 18.648 -7.569 1.00 0.00 C ATOM 226 CD1 LEU A 101 12.166 18.465 -6.078 1.00 0.00 C ATOM 227 CD2 LEU A 101 12.730 19.653 -8.276 1.00 0.00 C ATOM 0 H LEU A 101 12.895 14.500 -9.297 1.00 0.00 H new ATOM 0 HA LEU A 101 13.697 17.257 -9.166 1.00 0.00 H new ATOM 0 HB2 LEU A 101 11.169 17.491 -9.297 1.00 0.00 H new ATOM 0 HB3 LEU A 101 11.074 16.611 -7.784 1.00 0.00 H new ATOM 0 HG LEU A 101 10.780 19.066 -7.570 1.00 0.00 H new ATOM 0 HD11 LEU A 101 12.209 19.439 -5.591 1.00 0.00 H new ATOM 0 HD12 LEU A 101 11.416 17.846 -5.585 1.00 0.00 H new ATOM 0 HD13 LEU A 101 13.140 17.980 -6.007 1.00 0.00 H new ATOM 0 HD21 LEU A 101 12.770 20.579 -7.703 1.00 0.00 H new ATOM 0 HD22 LEU A 101 13.730 19.226 -8.346 1.00 0.00 H new ATOM 0 HD23 LEU A 101 12.354 19.862 -9.277 1.00 0.00 H new ATOM 239 N PHE A 102 14.946 16.225 -7.198 1.00 0.00 N ATOM 240 CA PHE A 102 15.589 15.854 -5.922 1.00 0.00 C ATOM 241 C PHE A 102 15.445 17.022 -4.942 1.00 0.00 C ATOM 242 O PHE A 102 16.020 18.095 -5.164 1.00 0.00 O ATOM 243 CB PHE A 102 17.091 15.511 -6.103 1.00 0.00 C ATOM 244 CG PHE A 102 17.757 15.007 -4.807 1.00 0.00 C ATOM 245 CD1 PHE A 102 17.425 13.756 -4.281 1.00 0.00 C ATOM 246 CD2 PHE A 102 18.700 15.777 -4.120 1.00 0.00 C ATOM 247 CE1 PHE A 102 18.011 13.291 -3.114 1.00 0.00 C ATOM 248 CE2 PHE A 102 19.285 15.308 -2.952 1.00 0.00 C ATOM 249 CZ PHE A 102 18.944 14.066 -2.453 1.00 0.00 C ATOM 0 H PHE A 102 15.547 16.757 -7.828 1.00 0.00 H new ATOM 0 HA PHE A 102 15.095 14.961 -5.538 1.00 0.00 H new ATOM 0 HB2 PHE A 102 17.193 14.750 -6.877 1.00 0.00 H new ATOM 0 HB3 PHE A 102 17.620 16.397 -6.455 1.00 0.00 H new ATOM 0 HD1 PHE A 102 16.699 13.141 -4.792 1.00 0.00 H new ATOM 0 HD2 PHE A 102 18.977 16.748 -4.503 1.00 0.00 H new ATOM 0 HE1 PHE A 102 17.738 12.323 -2.722 1.00 0.00 H new ATOM 0 HE2 PHE A 102 20.010 15.917 -2.431 1.00 0.00 H new ATOM 0 HZ PHE A 102 19.406 13.701 -1.547 1.00 0.00 H new ATOM 259 N CYS A 103 14.669 16.817 -3.873 1.00 0.00 N ATOM 260 CA CYS A 103 14.531 17.799 -2.805 1.00 0.00 C ATOM 261 C CYS A 103 15.684 17.571 -1.831 1.00 0.00 C ATOM 262 O CYS A 103 15.775 16.515 -1.224 1.00 0.00 O ATOM 263 CB CYS A 103 13.166 17.675 -2.105 1.00 0.00 C ATOM 264 SG CYS A 103 12.834 19.016 -0.940 1.00 0.00 S ATOM 0 H CYS A 103 14.123 15.968 -3.728 1.00 0.00 H new ATOM 0 HA CYS A 103 14.572 18.811 -3.208 1.00 0.00 H new ATOM 0 HB2 CYS A 103 12.379 17.656 -2.859 1.00 0.00 H new ATOM 0 HB3 CYS A 103 13.123 16.724 -1.575 1.00 0.00 H new ATOM 0 HG CYS A 103 11.593 18.960 -0.556 1.00 0.00 H new ATOM 270 N GLU A 104 16.595 18.541 -1.761 1.00 0.00 N ATOM 271 CA GLU A 104 17.831 18.443 -0.963 1.00 0.00 C ATOM 272 C GLU A 104 17.550 18.629 0.550 1.00 0.00 C ATOM 273 O GLU A 104 18.226 18.032 1.398 1.00 0.00 O ATOM 274 CB GLU A 104 18.839 19.502 -1.474 1.00 0.00 C ATOM 275 CG GLU A 104 19.110 19.421 -2.995 1.00 0.00 C ATOM 276 CD GLU A 104 19.946 20.597 -3.520 1.00 0.00 C ATOM 277 OE1 GLU A 104 21.186 20.461 -3.656 1.00 0.00 O ATOM 278 OE2 GLU A 104 19.367 21.680 -3.761 1.00 0.00 O ATOM 0 H GLU A 104 16.501 19.427 -2.258 1.00 0.00 H new ATOM 0 HA GLU A 104 18.254 17.445 -1.083 1.00 0.00 H new ATOM 0 HB2 GLU A 104 18.461 20.496 -1.234 1.00 0.00 H new ATOM 0 HB3 GLU A 104 19.781 19.381 -0.939 1.00 0.00 H new ATOM 0 HG2 GLU A 104 19.627 18.487 -3.217 1.00 0.00 H new ATOM 0 HG3 GLU A 104 18.159 19.393 -3.527 1.00 0.00 H new ATOM 285 N LYS A 105 16.543 19.469 0.875 1.00 0.00 N ATOM 286 CA LYS A 105 16.130 19.723 2.282 1.00 0.00 C ATOM 287 C LYS A 105 15.345 18.528 2.856 1.00 0.00 C ATOM 288 O LYS A 105 15.512 18.165 4.023 1.00 0.00 O ATOM 289 CB LYS A 105 15.282 21.030 2.414 1.00 0.00 C ATOM 290 CG LYS A 105 13.939 21.029 1.642 1.00 0.00 C ATOM 291 CD LYS A 105 13.033 22.234 1.992 1.00 0.00 C ATOM 292 CE LYS A 105 12.573 22.241 3.466 1.00 0.00 C ATOM 293 NZ LYS A 105 11.681 23.396 3.772 1.00 0.00 N ATOM 0 H LYS A 105 15.998 19.985 0.185 1.00 0.00 H new ATOM 0 HA LYS A 105 17.045 19.853 2.859 1.00 0.00 H new ATOM 0 HB2 LYS A 105 15.075 21.204 3.470 1.00 0.00 H new ATOM 0 HB3 LYS A 105 15.882 21.870 2.064 1.00 0.00 H new ATOM 0 HG2 LYS A 105 14.143 21.035 0.571 1.00 0.00 H new ATOM 0 HG3 LYS A 105 13.403 20.105 1.859 1.00 0.00 H new ATOM 0 HD2 LYS A 105 13.571 23.158 1.782 1.00 0.00 H new ATOM 0 HD3 LYS A 105 12.156 22.221 1.345 1.00 0.00 H new ATOM 0 HE2 LYS A 105 12.049 21.311 3.686 1.00 0.00 H new ATOM 0 HE3 LYS A 105 13.446 22.276 4.117 1.00 0.00 H new ATOM 0 HZ1 LYS A 105 11.397 23.360 4.772 1.00 0.00 H new ATOM 0 HZ2 LYS A 105 12.189 24.285 3.588 1.00 0.00 H new ATOM 0 HZ3 LYS A 105 10.834 23.350 3.170 1.00 0.00 H new ATOM 307 N ASP A 106 14.485 17.938 2.013 1.00 0.00 N ATOM 308 CA ASP A 106 13.610 16.804 2.394 1.00 0.00 C ATOM 309 C ASP A 106 14.375 15.472 2.215 1.00 0.00 C ATOM 310 O ASP A 106 14.097 14.485 2.895 1.00 0.00 O ATOM 311 CB ASP A 106 12.325 16.841 1.517 1.00 0.00 C ATOM 312 CG ASP A 106 11.198 15.906 1.999 1.00 0.00 C ATOM 313 OD1 ASP A 106 11.197 14.712 1.640 1.00 0.00 O ATOM 314 OD2 ASP A 106 10.297 16.372 2.732 1.00 0.00 O ATOM 0 H ASP A 106 14.371 18.230 1.042 1.00 0.00 H new ATOM 0 HA ASP A 106 13.320 16.885 3.442 1.00 0.00 H new ATOM 0 HB2 ASP A 106 11.947 17.863 1.491 1.00 0.00 H new ATOM 0 HB3 ASP A 106 12.590 16.573 0.494 1.00 0.00 H new ATOM 319 N GLY A 107 15.353 15.487 1.297 1.00 0.00 N ATOM 320 CA GLY A 107 16.201 14.333 0.979 1.00 0.00 C ATOM 321 C GLY A 107 15.469 13.215 0.242 1.00 0.00 C ATOM 322 O GLY A 107 15.848 12.050 0.339 1.00 0.00 O ATOM 0 H GLY A 107 15.579 16.316 0.747 1.00 0.00 H new ATOM 0 HA2 GLY A 107 17.041 14.668 0.370 1.00 0.00 H new ATOM 0 HA3 GLY A 107 16.617 13.934 1.904 1.00 0.00 H new ATOM 326 N LYS A 108 14.412 13.586 -0.502 1.00 0.00 N ATOM 327 CA LYS A 108 13.577 12.640 -1.270 1.00 0.00 C ATOM 328 C LYS A 108 13.371 13.137 -2.692 1.00 0.00 C ATOM 329 O LYS A 108 13.397 14.342 -2.960 1.00 0.00 O ATOM 330 CB LYS A 108 12.197 12.421 -0.581 1.00 0.00 C ATOM 331 CG LYS A 108 12.243 11.496 0.651 1.00 0.00 C ATOM 332 CD LYS A 108 12.681 10.063 0.279 1.00 0.00 C ATOM 333 CE LYS A 108 12.717 9.125 1.486 1.00 0.00 C ATOM 334 NZ LYS A 108 13.062 7.735 1.089 1.00 0.00 N ATOM 0 H LYS A 108 14.110 14.556 -0.589 1.00 0.00 H new ATOM 0 HA LYS A 108 14.103 11.686 -1.301 1.00 0.00 H new ATOM 0 HB2 LYS A 108 11.797 13.389 -0.279 1.00 0.00 H new ATOM 0 HB3 LYS A 108 11.503 12.002 -1.309 1.00 0.00 H new ATOM 0 HG2 LYS A 108 12.933 11.907 1.388 1.00 0.00 H new ATOM 0 HG3 LYS A 108 11.259 11.465 1.119 1.00 0.00 H new ATOM 0 HD2 LYS A 108 11.997 9.661 -0.468 1.00 0.00 H new ATOM 0 HD3 LYS A 108 13.669 10.097 -0.179 1.00 0.00 H new ATOM 0 HE2 LYS A 108 13.447 9.489 2.209 1.00 0.00 H new ATOM 0 HE3 LYS A 108 11.746 9.132 1.982 1.00 0.00 H new ATOM 0 HZ1 LYS A 108 13.077 7.127 1.932 1.00 0.00 H new ATOM 0 HZ2 LYS A 108 12.351 7.379 0.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 108 13.999 7.725 0.638 1.00 0.00 H new ATOM 348 N ALA A 109 13.150 12.172 -3.594 1.00 0.00 N ATOM 349 CA ALA A 109 12.887 12.433 -5.002 1.00 0.00 C ATOM 350 C ALA A 109 11.387 12.731 -5.191 1.00 0.00 C ATOM 351 O ALA A 109 10.548 11.817 -5.183 1.00 0.00 O ATOM 352 CB ALA A 109 13.367 11.234 -5.852 1.00 0.00 C ATOM 0 H ALA A 109 13.150 11.180 -3.357 1.00 0.00 H new ATOM 0 HA ALA A 109 13.441 13.308 -5.341 1.00 0.00 H new ATOM 0 HB1 ALA A 109 13.169 11.432 -6.905 1.00 0.00 H new ATOM 0 HB2 ALA A 109 14.437 11.089 -5.705 1.00 0.00 H new ATOM 0 HB3 ALA A 109 12.834 10.334 -5.546 1.00 0.00 H new ATOM 358 N LEU A 110 11.066 14.032 -5.297 1.00 0.00 N ATOM 359 CA LEU A 110 9.698 14.521 -5.571 1.00 0.00 C ATOM 360 C LEU A 110 9.477 14.635 -7.090 1.00 0.00 C ATOM 361 O LEU A 110 10.369 14.310 -7.884 1.00 0.00 O ATOM 362 CB LEU A 110 9.460 15.909 -4.902 1.00 0.00 C ATOM 363 CG LEU A 110 9.887 16.059 -3.403 1.00 0.00 C ATOM 364 CD1 LEU A 110 9.466 17.442 -2.835 1.00 0.00 C ATOM 365 CD2 LEU A 110 9.353 14.893 -2.526 1.00 0.00 C ATOM 0 H LEU A 110 11.751 14.781 -5.195 1.00 0.00 H new ATOM 0 HA LEU A 110 8.989 13.807 -5.151 1.00 0.00 H new ATOM 0 HB2 LEU A 110 9.994 16.661 -5.483 1.00 0.00 H new ATOM 0 HB3 LEU A 110 8.398 16.143 -4.977 1.00 0.00 H new ATOM 0 HG LEU A 110 10.975 16.005 -3.370 1.00 0.00 H new ATOM 0 HD11 LEU A 110 9.776 17.517 -1.793 1.00 0.00 H new ATOM 0 HD12 LEU A 110 9.943 18.233 -3.413 1.00 0.00 H new ATOM 0 HD13 LEU A 110 8.383 17.548 -2.900 1.00 0.00 H new ATOM 0 HD21 LEU A 110 9.673 15.038 -1.494 1.00 0.00 H new ATOM 0 HD22 LEU A 110 8.264 14.875 -2.569 1.00 0.00 H new ATOM 0 HD23 LEU A 110 9.747 13.947 -2.899 1.00 0.00 H new ATOM 377 N CYS A 111 8.293 15.113 -7.505 1.00 0.00 N ATOM 378 CA CYS A 111 8.014 15.400 -8.923 1.00 0.00 C ATOM 379 C CYS A 111 7.853 16.905 -9.125 1.00 0.00 C ATOM 380 O CYS A 111 7.601 17.645 -8.164 1.00 0.00 O ATOM 381 CB CYS A 111 6.741 14.670 -9.409 1.00 0.00 C ATOM 382 SG CYS A 111 5.198 15.586 -9.142 1.00 0.00 S ATOM 0 H CYS A 111 7.512 15.309 -6.879 1.00 0.00 H new ATOM 0 HA CYS A 111 8.857 15.037 -9.511 1.00 0.00 H new ATOM 0 HB2 CYS A 111 6.843 14.458 -10.473 1.00 0.00 H new ATOM 0 HB3 CYS A 111 6.671 13.710 -8.898 1.00 0.00 H new ATOM 0 HG CYS A 111 4.893 15.563 -7.878 1.00 0.00 H new ATOM 387 N TRP A 112 7.998 17.338 -10.390 1.00 0.00 N ATOM 388 CA TRP A 112 7.789 18.726 -10.826 1.00 0.00 C ATOM 389 C TRP A 112 6.405 19.283 -10.378 1.00 0.00 C ATOM 390 O TRP A 112 6.315 20.423 -9.920 1.00 0.00 O ATOM 391 CB TRP A 112 7.945 18.795 -12.372 1.00 0.00 C ATOM 392 CG TRP A 112 7.453 20.084 -12.986 1.00 0.00 C ATOM 393 CD1 TRP A 112 8.062 21.306 -12.949 1.00 0.00 C ATOM 394 CD2 TRP A 112 6.228 20.271 -13.718 1.00 0.00 C ATOM 395 NE1 TRP A 112 7.271 22.239 -13.575 1.00 0.00 N ATOM 396 CE2 TRP A 112 6.152 21.627 -14.068 1.00 0.00 C ATOM 397 CE3 TRP A 112 5.191 19.416 -14.101 1.00 0.00 C ATOM 398 CZ2 TRP A 112 5.077 22.153 -14.776 1.00 0.00 C ATOM 399 CZ3 TRP A 112 4.124 19.934 -14.807 1.00 0.00 C ATOM 400 CH2 TRP A 112 4.079 21.295 -15.146 1.00 0.00 C ATOM 0 H TRP A 112 8.270 16.717 -11.153 1.00 0.00 H new ATOM 0 HA TRP A 112 8.540 19.356 -10.350 1.00 0.00 H new ATOM 0 HB2 TRP A 112 8.997 18.663 -12.626 1.00 0.00 H new ATOM 0 HB3 TRP A 112 7.402 17.962 -12.818 1.00 0.00 H new ATOM 0 HD1 TRP A 112 9.021 21.509 -12.496 1.00 0.00 H new ATOM 0 HE1 TRP A 112 7.485 23.233 -13.659 1.00 0.00 H new ATOM 0 HE3 TRP A 112 5.224 18.366 -13.849 1.00 0.00 H new ATOM 0 HZ2 TRP A 112 5.032 23.203 -15.025 1.00 0.00 H new ATOM 0 HZ3 TRP A 112 3.314 19.284 -15.102 1.00 0.00 H new ATOM 0 HH2 TRP A 112 3.239 21.672 -15.711 1.00 0.00 H new ATOM 411 N VAL A 113 5.348 18.458 -10.525 1.00 0.00 N ATOM 412 CA VAL A 113 3.956 18.834 -10.164 1.00 0.00 C ATOM 413 C VAL A 113 3.837 19.211 -8.662 1.00 0.00 C ATOM 414 O VAL A 113 3.276 20.257 -8.308 1.00 0.00 O ATOM 415 CB VAL A 113 2.947 17.668 -10.522 1.00 0.00 C ATOM 416 CG1 VAL A 113 1.489 18.005 -10.131 1.00 0.00 C ATOM 417 CG2 VAL A 113 3.044 17.311 -12.020 1.00 0.00 C ATOM 0 H VAL A 113 5.430 17.512 -10.897 1.00 0.00 H new ATOM 0 HA VAL A 113 3.694 19.714 -10.751 1.00 0.00 H new ATOM 0 HB VAL A 113 3.238 16.799 -9.931 1.00 0.00 H new ATOM 0 HG11 VAL A 113 0.839 17.172 -10.398 1.00 0.00 H new ATOM 0 HG12 VAL A 113 1.432 18.180 -9.057 1.00 0.00 H new ATOM 0 HG13 VAL A 113 1.168 18.901 -10.662 1.00 0.00 H new ATOM 0 HG21 VAL A 113 2.344 16.508 -12.249 1.00 0.00 H new ATOM 0 HG22 VAL A 113 2.799 18.188 -12.620 1.00 0.00 H new ATOM 0 HG23 VAL A 113 4.058 16.985 -12.251 1.00 0.00 H new ATOM 427 N CYS A 114 4.421 18.365 -7.800 1.00 0.00 N ATOM 428 CA CYS A 114 4.402 18.569 -6.331 1.00 0.00 C ATOM 429 C CYS A 114 5.460 19.618 -5.883 1.00 0.00 C ATOM 430 O CYS A 114 5.407 20.122 -4.755 1.00 0.00 O ATOM 431 CB CYS A 114 4.614 17.221 -5.596 1.00 0.00 C ATOM 432 SG CYS A 114 3.313 15.965 -5.886 1.00 0.00 S ATOM 0 H CYS A 114 4.918 17.524 -8.092 1.00 0.00 H new ATOM 0 HA CYS A 114 3.422 18.962 -6.061 1.00 0.00 H new ATOM 0 HB2 CYS A 114 5.574 16.805 -5.902 1.00 0.00 H new ATOM 0 HB3 CYS A 114 4.678 17.415 -4.525 1.00 0.00 H new ATOM 0 HG CYS A 114 3.859 14.867 -6.317 1.00 0.00 H new ATOM 437 N ALA A 115 6.416 19.947 -6.783 1.00 0.00 N ATOM 438 CA ALA A 115 7.454 20.972 -6.536 1.00 0.00 C ATOM 439 C ALA A 115 6.901 22.383 -6.813 1.00 0.00 C ATOM 440 O ALA A 115 7.192 23.330 -6.076 1.00 0.00 O ATOM 441 CB ALA A 115 8.687 20.695 -7.412 1.00 0.00 C ATOM 0 H ALA A 115 6.488 19.508 -7.701 1.00 0.00 H new ATOM 0 HA ALA A 115 7.750 20.923 -5.488 1.00 0.00 H new ATOM 0 HB1 ALA A 115 9.446 21.455 -7.223 1.00 0.00 H new ATOM 0 HB2 ALA A 115 9.091 19.711 -7.171 1.00 0.00 H new ATOM 0 HB3 ALA A 115 8.400 20.722 -8.463 1.00 0.00 H new ATOM 447 N GLN A 116 6.088 22.500 -7.887 1.00 0.00 N ATOM 448 CA GLN A 116 5.417 23.762 -8.260 1.00 0.00 C ATOM 449 C GLN A 116 4.016 23.846 -7.615 1.00 0.00 C ATOM 450 O GLN A 116 3.195 24.681 -8.010 1.00 0.00 O ATOM 451 CB GLN A 116 5.355 23.928 -9.806 1.00 0.00 C ATOM 452 CG GLN A 116 6.750 23.952 -10.496 1.00 0.00 C ATOM 453 CD GLN A 116 6.894 25.041 -11.572 1.00 0.00 C ATOM 454 OE1 GLN A 116 6.561 24.835 -12.736 1.00 0.00 O ATOM 455 NE2 GLN A 116 7.409 26.204 -11.192 1.00 0.00 N ATOM 0 H GLN A 116 5.880 21.724 -8.516 1.00 0.00 H new ATOM 0 HA GLN A 116 6.007 24.593 -7.873 1.00 0.00 H new ATOM 0 HB2 GLN A 116 4.767 23.111 -10.226 1.00 0.00 H new ATOM 0 HB3 GLN A 116 4.829 24.853 -10.041 1.00 0.00 H new ATOM 0 HG2 GLN A 116 7.518 24.102 -9.737 1.00 0.00 H new ATOM 0 HG3 GLN A 116 6.936 22.979 -10.950 1.00 0.00 H new ATOM 0 HE21 GLN A 116 7.677 26.349 -10.219 1.00 0.00 H new ATOM 0 HE22 GLN A 116 7.536 26.952 -11.873 1.00 0.00 H new ATOM 464 N SER A 117 3.763 22.972 -6.618 1.00 0.00 N ATOM 465 CA SER A 117 2.584 23.052 -5.738 1.00 0.00 C ATOM 466 C SER A 117 2.751 24.202 -4.722 1.00 0.00 C ATOM 467 O SER A 117 3.872 24.655 -4.483 1.00 0.00 O ATOM 468 CB SER A 117 2.390 21.708 -4.992 1.00 0.00 C ATOM 469 OG SER A 117 1.257 21.741 -4.135 1.00 0.00 O ATOM 0 H SER A 117 4.377 22.187 -6.402 1.00 0.00 H new ATOM 0 HA SER A 117 1.703 23.251 -6.348 1.00 0.00 H new ATOM 0 HB2 SER A 117 2.274 20.903 -5.717 1.00 0.00 H new ATOM 0 HB3 SER A 117 3.282 21.484 -4.407 1.00 0.00 H new ATOM 0 HG SER A 117 1.164 20.877 -3.682 1.00 0.00 H new ATOM 591 N ALA A 124 15.455 24.234 -1.306 1.00 0.00 N ATOM 592 CA ALA A 124 16.622 23.390 -1.554 1.00 0.00 C ATOM 593 C ALA A 124 16.108 22.155 -2.294 1.00 0.00 C ATOM 594 O ALA A 124 15.709 21.169 -1.663 1.00 0.00 O ATOM 595 CB ALA A 124 17.350 23.000 -0.252 1.00 0.00 C ATOM 0 HA ALA A 124 17.362 23.929 -2.146 1.00 0.00 H new ATOM 0 HB1 ALA A 124 18.210 22.373 -0.489 1.00 0.00 H new ATOM 0 HB2 ALA A 124 17.688 23.901 0.260 1.00 0.00 H new ATOM 0 HB3 ALA A 124 16.668 22.450 0.396 1.00 0.00 H new ATOM 601 N MET A 125 16.019 22.274 -3.630 1.00 0.00 N ATOM 602 CA MET A 125 15.343 21.296 -4.494 1.00 0.00 C ATOM 603 C MET A 125 15.700 21.562 -5.969 1.00 0.00 C ATOM 604 O MET A 125 15.334 22.592 -6.551 1.00 0.00 O ATOM 605 CB MET A 125 13.798 21.322 -4.232 1.00 0.00 C ATOM 606 CG MET A 125 13.111 22.707 -4.307 1.00 0.00 C ATOM 607 SD MET A 125 11.529 22.766 -3.425 1.00 0.00 S ATOM 608 CE MET A 125 10.635 21.386 -4.146 1.00 0.00 C ATOM 0 H MET A 125 16.419 23.060 -4.143 1.00 0.00 H new ATOM 0 HA MET A 125 15.689 20.290 -4.256 1.00 0.00 H new ATOM 0 HB2 MET A 125 13.318 20.663 -4.955 1.00 0.00 H new ATOM 0 HB3 MET A 125 13.612 20.901 -3.244 1.00 0.00 H new ATOM 0 HG2 MET A 125 13.780 23.460 -3.891 1.00 0.00 H new ATOM 0 HG3 MET A 125 12.947 22.968 -5.352 1.00 0.00 H new ATOM 0 HE1 MET A 125 9.590 21.429 -3.839 1.00 0.00 H new ATOM 0 HE2 MET A 125 10.696 21.441 -5.233 1.00 0.00 H new ATOM 0 HE3 MET A 125 11.075 20.449 -3.805 1.00 0.00 H new ATOM 618 N VAL A 126 16.477 20.630 -6.552 1.00 0.00 N ATOM 619 CA VAL A 126 16.966 20.690 -7.944 1.00 0.00 C ATOM 620 C VAL A 126 16.380 19.512 -8.765 1.00 0.00 C ATOM 621 O VAL A 126 16.318 18.398 -8.249 1.00 0.00 O ATOM 622 CB VAL A 126 18.546 20.656 -7.982 1.00 0.00 C ATOM 623 CG1 VAL A 126 19.146 21.928 -7.345 1.00 0.00 C ATOM 624 CG2 VAL A 126 19.110 19.383 -7.287 1.00 0.00 C ATOM 0 H VAL A 126 16.790 19.795 -6.057 1.00 0.00 H new ATOM 0 HA VAL A 126 16.634 21.628 -8.389 1.00 0.00 H new ATOM 0 HB VAL A 126 18.841 20.624 -9.031 1.00 0.00 H new ATOM 0 HG11 VAL A 126 20.234 21.877 -7.385 1.00 0.00 H new ATOM 0 HG12 VAL A 126 18.804 22.806 -7.893 1.00 0.00 H new ATOM 0 HG13 VAL A 126 18.825 22.001 -6.306 1.00 0.00 H new ATOM 0 HG21 VAL A 126 20.199 19.395 -7.333 1.00 0.00 H new ATOM 0 HG22 VAL A 126 18.791 19.366 -6.245 1.00 0.00 H new ATOM 0 HG23 VAL A 126 18.735 18.495 -7.795 1.00 0.00 H new ATOM 634 N PRO A 127 15.907 19.735 -10.041 1.00 0.00 N ATOM 635 CA PRO A 127 15.359 18.645 -10.898 1.00 0.00 C ATOM 636 C PRO A 127 16.397 17.534 -11.209 1.00 0.00 C ATOM 637 O PRO A 127 17.588 17.819 -11.393 1.00 0.00 O ATOM 638 CB PRO A 127 14.916 19.384 -12.188 1.00 0.00 C ATOM 639 CG PRO A 127 15.687 20.668 -12.192 1.00 0.00 C ATOM 640 CD PRO A 127 15.844 21.053 -10.740 1.00 0.00 C ATOM 0 HA PRO A 127 14.546 18.113 -10.403 1.00 0.00 H new ATOM 0 HB2 PRO A 127 15.135 18.791 -13.076 1.00 0.00 H new ATOM 0 HB3 PRO A 127 13.842 19.570 -12.186 1.00 0.00 H new ATOM 0 HG2 PRO A 127 16.658 20.541 -12.671 1.00 0.00 H new ATOM 0 HG3 PRO A 127 15.157 21.442 -12.747 1.00 0.00 H new ATOM 0 HD2 PRO A 127 16.748 21.640 -10.575 1.00 0.00 H new ATOM 0 HD3 PRO A 127 15.005 21.654 -10.390 1.00 0.00 H new ATOM 648 N LEU A 128 15.920 16.269 -11.246 1.00 0.00 N ATOM 649 CA LEU A 128 16.746 15.100 -11.611 1.00 0.00 C ATOM 650 C LEU A 128 17.113 15.176 -13.105 1.00 0.00 C ATOM 651 O LEU A 128 16.254 14.999 -13.975 1.00 0.00 O ATOM 652 CB LEU A 128 15.987 13.768 -11.310 1.00 0.00 C ATOM 653 CG LEU A 128 15.662 13.472 -9.812 1.00 0.00 C ATOM 654 CD1 LEU A 128 14.739 12.235 -9.672 1.00 0.00 C ATOM 655 CD2 LEU A 128 16.954 13.290 -8.986 1.00 0.00 C ATOM 0 H LEU A 128 14.953 16.032 -11.024 1.00 0.00 H new ATOM 0 HA LEU A 128 17.657 15.113 -11.012 1.00 0.00 H new ATOM 0 HB2 LEU A 128 15.050 13.777 -11.867 1.00 0.00 H new ATOM 0 HB3 LEU A 128 16.582 12.942 -11.699 1.00 0.00 H new ATOM 0 HG LEU A 128 15.128 14.335 -9.415 1.00 0.00 H new ATOM 0 HD11 LEU A 128 14.531 12.054 -8.618 1.00 0.00 H new ATOM 0 HD12 LEU A 128 13.803 12.417 -10.201 1.00 0.00 H new ATOM 0 HD13 LEU A 128 15.233 11.362 -10.099 1.00 0.00 H new ATOM 0 HD21 LEU A 128 16.696 13.085 -7.947 1.00 0.00 H new ATOM 0 HD22 LEU A 128 17.529 12.456 -9.388 1.00 0.00 H new ATOM 0 HD23 LEU A 128 17.551 14.201 -9.039 1.00 0.00 H new