USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 333 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 48 GLN : amide:sc= -0.918 K(o=-12,f=-8.8) USER MOD Set 1.2: A 49 GLN : amide:sc= -11.6! C(o=-12!,f=-8.8!) USER MOD Set 2.1: A 37 ASN : amide:sc= -6.35! C(o=-14!,f=-12!) USER MOD Set 2.2: A 40 SER OG : rot 180:sc= 0 USER MOD Set 2.3: A 47 GLN : amide:sc= -7.78! C(o=-14!,f=-7.7!) USER MOD Set 3.1: A 17 THR OG1 : rot 170:sc= 0.0669 USER MOD Set 3.2: A 50 GLN : amide:sc= -4.15! C(o=-4.1!,f=-4.7!) USER MOD Single : A 9 LYS NZ :NH3+ -120:sc= -2.79 (180deg=-7.69!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 162:sc= -0.0663 (180deg=-0.463) USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.301 USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 THR OG1 : rot 96:sc= 0.00211 USER MOD Single : A 46 TYR OH : rot 30:sc= -1.48! USER MOD ----------------------------------------------------------------- ATOM 65 N VAL A 6 -12.300 14.598 2.001 1.00 0.45 N ATOM 66 CA VAL A 6 -11.635 13.351 1.611 1.00 0.31 C ATOM 67 C VAL A 6 -12.310 12.163 2.292 1.00 0.33 C ATOM 68 O VAL A 6 -11.985 11.822 3.429 1.00 0.55 O ATOM 69 CB VAL A 6 -10.120 13.334 1.948 1.00 0.46 C ATOM 70 CG1 VAL A 6 -9.307 13.048 0.697 1.00 0.90 C ATOM 71 CG2 VAL A 6 -9.653 14.635 2.595 1.00 1.06 C ATOM 0 HA VAL A 6 -11.729 13.279 0.527 1.00 0.31 H new ATOM 0 HB VAL A 6 -9.961 12.538 2.675 1.00 0.46 H new ATOM 0 HG11 VAL A 6 -8.246 13.039 0.947 1.00 0.90 H new ATOM 0 HG12 VAL A 6 -9.593 12.077 0.291 1.00 0.90 H new ATOM 0 HG13 VAL A 6 -9.498 13.822 -0.046 1.00 0.90 H new ATOM 0 HG21 VAL A 6 -8.586 14.572 2.811 1.00 1.06 H new ATOM 0 HG22 VAL A 6 -9.837 15.466 1.914 1.00 1.06 H new ATOM 0 HG23 VAL A 6 -10.202 14.798 3.523 1.00 1.06 H new ATOM 81 N ILE A 7 -13.254 11.531 1.590 1.00 0.27 N ATOM 82 CA ILE A 7 -13.989 10.402 2.149 1.00 0.39 C ATOM 83 C ILE A 7 -14.485 9.456 1.061 1.00 0.46 C ATOM 84 O ILE A 7 -15.692 9.288 0.886 1.00 0.96 O ATOM 85 CB ILE A 7 -15.197 10.874 2.980 1.00 0.68 C ATOM 86 CG1 ILE A 7 -16.075 11.819 2.158 1.00 1.30 C ATOM 87 CG2 ILE A 7 -14.731 11.554 4.258 1.00 1.34 C ATOM 88 CD1 ILE A 7 -17.263 12.358 2.923 1.00 1.92 C ATOM 0 H ILE A 7 -13.524 11.783 0.639 1.00 0.27 H new ATOM 0 HA ILE A 7 -13.289 9.870 2.793 1.00 0.39 H new ATOM 0 HB ILE A 7 -15.791 10.002 3.252 1.00 0.68 H new ATOM 0 HG12 ILE A 7 -15.468 12.655 1.809 1.00 1.30 H new ATOM 0 HG13 ILE A 7 -16.432 11.293 1.273 1.00 1.30 H new ATOM 0 HG21 ILE A 7 -15.597 11.881 4.833 1.00 1.34 H new ATOM 0 HG22 ILE A 7 -14.146 10.851 4.851 1.00 1.34 H new ATOM 0 HG23 ILE A 7 -14.115 12.418 4.007 1.00 1.34 H new ATOM 0 HD11 ILE A 7 -17.841 13.021 2.278 1.00 1.92 H new ATOM 0 HD12 ILE A 7 -17.892 11.530 3.249 1.00 1.92 H new ATOM 0 HD13 ILE A 7 -16.914 12.913 3.794 1.00 1.92 H new ATOM 100 N GLY A 8 -13.568 8.836 0.335 1.00 0.32 N ATOM 101 CA GLY A 8 -13.975 7.924 -0.712 1.00 0.59 C ATOM 102 C GLY A 8 -13.092 6.697 -0.809 1.00 0.39 C ATOM 103 O GLY A 8 -11.918 6.784 -1.165 1.00 0.45 O ATOM 0 H GLY A 8 -12.560 8.946 0.450 1.00 0.32 H new ATOM 0 HA2 GLY A 8 -15.004 7.611 -0.533 1.00 0.59 H new ATOM 0 HA3 GLY A 8 -13.963 8.449 -1.667 1.00 0.59 H new ATOM 107 N LYS A 9 -13.674 5.554 -0.488 1.00 0.38 N ATOM 108 CA LYS A 9 -13.007 4.283 -0.527 1.00 0.33 C ATOM 109 C LYS A 9 -14.020 3.273 -1.039 1.00 0.38 C ATOM 110 O LYS A 9 -15.211 3.576 -1.078 1.00 0.47 O ATOM 111 CB LYS A 9 -12.514 3.924 0.885 1.00 0.47 C ATOM 112 CG LYS A 9 -12.166 5.156 1.724 1.00 0.90 C ATOM 113 CD LYS A 9 -11.215 4.852 2.867 1.00 0.62 C ATOM 114 CE LYS A 9 -11.615 3.597 3.626 1.00 1.13 C ATOM 115 NZ LYS A 9 -13.046 3.632 4.045 1.00 1.60 N ATOM 0 H LYS A 9 -14.647 5.493 -0.187 1.00 0.38 H new ATOM 0 HA LYS A 9 -12.135 4.297 -1.181 1.00 0.33 H new ATOM 0 HB2 LYS A 9 -13.284 3.347 1.398 1.00 0.47 H new ATOM 0 HB3 LYS A 9 -11.635 3.284 0.806 1.00 0.47 H new ATOM 0 HG2 LYS A 9 -11.719 5.912 1.079 1.00 0.90 H new ATOM 0 HG3 LYS A 9 -13.084 5.584 2.128 1.00 0.90 H new ATOM 0 HD2 LYS A 9 -10.205 4.732 2.475 1.00 0.62 H new ATOM 0 HD3 LYS A 9 -11.192 5.698 3.554 1.00 0.62 H new ATOM 0 HE2 LYS A 9 -11.442 2.723 2.998 1.00 1.13 H new ATOM 0 HE3 LYS A 9 -10.982 3.488 4.506 1.00 1.13 H new ATOM 0 HZ1 LYS A 9 -13.106 3.570 5.081 1.00 1.60 H new ATOM 0 HZ2 LYS A 9 -13.480 4.522 3.726 1.00 1.60 H new ATOM 0 HZ3 LYS A 9 -13.552 2.829 3.620 1.00 1.60 H new ATOM 129 N ARG A 10 -13.590 2.089 -1.432 1.00 0.41 N ATOM 130 CA ARG A 10 -14.554 1.120 -1.931 1.00 0.57 C ATOM 131 C ARG A 10 -15.160 0.296 -0.803 1.00 0.63 C ATOM 132 O ARG A 10 -15.958 -0.616 -1.029 1.00 0.82 O ATOM 133 CB ARG A 10 -13.927 0.221 -2.971 1.00 0.61 C ATOM 134 CG ARG A 10 -14.459 0.433 -4.382 1.00 1.08 C ATOM 135 CD ARG A 10 -15.953 0.154 -4.470 1.00 1.40 C ATOM 136 NE ARG A 10 -16.753 1.347 -4.202 1.00 2.08 N ATOM 137 CZ ARG A 10 -18.081 1.361 -4.223 1.00 2.76 C ATOM 138 NH1 ARG A 10 -18.754 0.253 -4.501 1.00 3.07 N ATOM 139 NH2 ARG A 10 -18.738 2.485 -3.968 1.00 3.63 N ATOM 0 H ARG A 10 -12.618 1.780 -1.419 1.00 0.41 H new ATOM 0 HA ARG A 10 -15.363 1.679 -2.401 1.00 0.57 H new ATOM 0 HB2 ARG A 10 -12.849 0.383 -2.973 1.00 0.61 H new ATOM 0 HB3 ARG A 10 -14.092 -0.818 -2.685 1.00 0.61 H new ATOM 0 HG2 ARG A 10 -14.262 1.458 -4.695 1.00 1.08 H new ATOM 0 HG3 ARG A 10 -13.926 -0.219 -5.073 1.00 1.08 H new ATOM 0 HD2 ARG A 10 -16.192 -0.226 -5.463 1.00 1.40 H new ATOM 0 HD3 ARG A 10 -16.218 -0.627 -3.757 1.00 1.40 H new ATOM 0 HE ARG A 10 -16.265 2.217 -3.987 1.00 2.08 H new ATOM 0 HH11 ARG A 10 -18.252 -0.612 -4.699 1.00 3.07 H new ATOM 0 HH12 ARG A 10 -19.774 0.266 -4.517 1.00 3.07 H new ATOM 0 HH21 ARG A 10 -18.223 3.340 -3.756 1.00 3.63 H new ATOM 0 HH22 ARG A 10 -19.758 2.495 -3.984 1.00 3.63 H new ATOM 153 N VAL A 11 -14.759 0.634 0.405 1.00 0.56 N ATOM 154 CA VAL A 11 -15.252 -0.010 1.616 1.00 0.69 C ATOM 155 C VAL A 11 -15.140 0.951 2.800 1.00 0.70 C ATOM 156 O VAL A 11 -15.118 2.168 2.616 1.00 0.76 O ATOM 157 CB VAL A 11 -14.487 -1.309 1.935 1.00 0.80 C ATOM 158 CG1 VAL A 11 -15.434 -2.343 2.529 1.00 1.30 C ATOM 159 CG2 VAL A 11 -13.795 -1.876 0.705 1.00 1.06 C ATOM 0 H VAL A 11 -14.075 1.370 0.581 1.00 0.56 H new ATOM 0 HA VAL A 11 -16.296 -0.271 1.443 1.00 0.69 H new ATOM 0 HB VAL A 11 -13.714 -1.066 2.664 1.00 0.80 H new ATOM 0 HG11 VAL A 11 -14.882 -3.257 2.750 1.00 1.30 H new ATOM 0 HG12 VAL A 11 -15.871 -1.951 3.448 1.00 1.30 H new ATOM 0 HG13 VAL A 11 -16.228 -2.562 1.815 1.00 1.30 H new ATOM 0 HG21 VAL A 11 -13.267 -2.791 0.974 1.00 1.06 H new ATOM 0 HG22 VAL A 11 -14.538 -2.097 -0.061 1.00 1.06 H new ATOM 0 HG23 VAL A 11 -13.083 -1.147 0.320 1.00 1.06 H new ATOM 169 N GLY A 12 -15.071 0.408 4.011 1.00 0.78 N ATOM 170 CA GLY A 12 -14.970 1.244 5.191 1.00 0.98 C ATOM 171 C GLY A 12 -13.547 1.365 5.702 1.00 0.78 C ATOM 172 O GLY A 12 -12.627 0.762 5.149 1.00 1.06 O ATOM 0 H GLY A 12 -15.083 -0.595 4.195 1.00 0.78 H new ATOM 0 HA2 GLY A 12 -15.355 2.238 4.961 1.00 0.98 H new ATOM 0 HA3 GLY A 12 -15.601 0.832 5.979 1.00 0.98 H new ATOM 176 N ASP A 13 -13.369 2.151 6.758 1.00 0.82 N ATOM 177 CA ASP A 13 -12.051 2.352 7.349 1.00 0.83 C ATOM 178 C ASP A 13 -11.852 1.429 8.543 1.00 0.82 C ATOM 179 O ASP A 13 -11.300 1.829 9.569 1.00 1.06 O ATOM 180 CB ASP A 13 -11.880 3.811 7.780 1.00 1.20 C ATOM 181 CG ASP A 13 -12.981 4.270 8.718 1.00 1.80 C ATOM 182 OD1 ASP A 13 -12.830 4.089 9.945 1.00 2.26 O ATOM 183 OD2 ASP A 13 -13.992 4.812 8.225 1.00 2.47 O ATOM 0 H ASP A 13 -14.121 2.660 7.223 1.00 0.82 H new ATOM 0 HA ASP A 13 -11.298 2.114 6.597 1.00 0.83 H new ATOM 0 HB2 ASP A 13 -10.914 3.931 8.271 1.00 1.20 H new ATOM 0 HB3 ASP A 13 -11.870 4.449 6.896 1.00 1.20 H new ATOM 188 N ASP A 14 -12.304 0.188 8.400 1.00 0.89 N ATOM 189 CA ASP A 14 -12.182 -0.798 9.464 1.00 1.16 C ATOM 190 C ASP A 14 -11.048 -1.784 9.178 1.00 0.89 C ATOM 191 O ASP A 14 -9.897 -1.535 9.539 1.00 1.09 O ATOM 192 CB ASP A 14 -13.508 -1.540 9.649 1.00 1.77 C ATOM 193 CG ASP A 14 -14.577 -0.667 10.277 1.00 2.51 C ATOM 194 OD1 ASP A 14 -15.262 0.063 9.530 1.00 3.29 O ATOM 195 OD2 ASP A 14 -14.731 -0.716 11.515 1.00 2.64 O ATOM 0 H ASP A 14 -12.759 -0.158 7.555 1.00 0.89 H new ATOM 0 HA ASP A 14 -11.940 -0.274 10.388 1.00 1.16 H new ATOM 0 HB2 ASP A 14 -13.858 -1.899 8.681 1.00 1.77 H new ATOM 0 HB3 ASP A 14 -13.346 -2.418 10.275 1.00 1.77 H new ATOM 200 N GLY A 15 -11.372 -2.901 8.528 1.00 0.88 N ATOM 201 CA GLY A 15 -10.364 -3.895 8.214 1.00 1.20 C ATOM 202 C GLY A 15 -10.702 -4.680 6.961 1.00 1.08 C ATOM 203 O GLY A 15 -10.316 -5.841 6.826 1.00 1.44 O ATOM 0 H GLY A 15 -12.315 -3.133 8.215 1.00 0.88 H new ATOM 0 HA2 GLY A 15 -9.400 -3.403 8.083 1.00 1.20 H new ATOM 0 HA3 GLY A 15 -10.260 -4.582 9.054 1.00 1.20 H new ATOM 207 N LYS A 16 -11.420 -4.045 6.042 1.00 0.67 N ATOM 208 CA LYS A 16 -11.817 -4.693 4.802 1.00 0.55 C ATOM 209 C LYS A 16 -12.043 -3.666 3.701 1.00 0.43 C ATOM 210 O LYS A 16 -13.152 -3.510 3.199 1.00 0.44 O ATOM 211 CB LYS A 16 -13.083 -5.522 5.018 1.00 0.64 C ATOM 212 CG LYS A 16 -14.245 -4.729 5.593 1.00 1.62 C ATOM 213 CD LYS A 16 -15.394 -5.641 5.992 1.00 1.99 C ATOM 214 CE LYS A 16 -15.869 -6.483 4.820 1.00 2.62 C ATOM 215 NZ LYS A 16 -16.907 -7.469 5.230 1.00 3.40 N ATOM 0 H LYS A 16 -11.739 -3.080 6.134 1.00 0.67 H new ATOM 0 HA LYS A 16 -11.010 -5.356 4.491 1.00 0.55 H new ATOM 0 HB2 LYS A 16 -13.388 -5.957 4.066 1.00 0.64 H new ATOM 0 HB3 LYS A 16 -12.854 -6.350 5.688 1.00 0.64 H new ATOM 0 HG2 LYS A 16 -13.908 -4.164 6.462 1.00 1.62 H new ATOM 0 HG3 LYS A 16 -14.592 -4.004 4.857 1.00 1.62 H new ATOM 0 HD2 LYS A 16 -15.076 -6.294 6.805 1.00 1.99 H new ATOM 0 HD3 LYS A 16 -16.222 -5.041 6.370 1.00 1.99 H new ATOM 0 HE2 LYS A 16 -16.273 -5.832 4.045 1.00 2.62 H new ATOM 0 HE3 LYS A 16 -15.020 -7.010 4.383 1.00 2.62 H new ATOM 0 HZ1 LYS A 16 -17.205 -8.024 4.402 1.00 3.40 H new ATOM 0 HZ2 LYS A 16 -16.514 -8.107 5.951 1.00 3.40 H new ATOM 0 HZ3 LYS A 16 -17.728 -6.966 5.623 1.00 3.40 H new ATOM 229 N THR A 17 -10.974 -2.977 3.329 1.00 0.36 N ATOM 230 CA THR A 17 -11.027 -1.964 2.284 1.00 0.27 C ATOM 231 C THR A 17 -10.825 -2.581 0.914 1.00 0.26 C ATOM 232 O THR A 17 -10.535 -3.771 0.796 1.00 0.33 O ATOM 233 CB THR A 17 -9.948 -0.906 2.493 1.00 0.26 C ATOM 234 OG1 THR A 17 -10.089 0.124 1.515 1.00 0.28 O ATOM 235 CG2 THR A 17 -8.560 -1.529 2.410 1.00 0.32 C ATOM 0 H THR A 17 -10.049 -3.103 3.741 1.00 0.36 H new ATOM 0 HA THR A 17 -12.014 -1.504 2.339 1.00 0.27 H new ATOM 0 HB THR A 17 -10.067 -0.474 3.487 1.00 0.26 H new ATOM 0 HG1 THR A 17 -9.505 0.876 1.746 1.00 0.28 H new ATOM 0 HG21 THR A 17 -7.805 -0.757 2.562 1.00 0.32 H new ATOM 0 HG22 THR A 17 -8.458 -2.293 3.180 1.00 0.32 H new ATOM 0 HG23 THR A 17 -8.423 -1.983 1.428 1.00 0.32 H new ATOM 243 N ILE A 18 -10.976 -1.767 -0.126 1.00 0.22 N ATOM 244 CA ILE A 18 -10.826 -2.268 -1.475 1.00 0.26 C ATOM 245 C ILE A 18 -10.248 -1.242 -2.445 1.00 0.19 C ATOM 246 O ILE A 18 -9.309 -1.554 -3.176 1.00 0.20 O ATOM 247 CB ILE A 18 -12.183 -2.801 -2.004 1.00 0.40 C ATOM 248 CG1 ILE A 18 -12.544 -4.111 -1.302 1.00 0.50 C ATOM 249 CG2 ILE A 18 -12.165 -3.015 -3.518 1.00 0.46 C ATOM 250 CD1 ILE A 18 -13.951 -4.585 -1.588 1.00 1.17 C ATOM 0 H ILE A 18 -11.199 -0.774 -0.057 1.00 0.22 H new ATOM 0 HA ILE A 18 -10.103 -3.082 -1.421 1.00 0.26 H new ATOM 0 HB ILE A 18 -12.937 -2.045 -1.784 1.00 0.40 H new ATOM 0 HG12 ILE A 18 -11.840 -4.884 -1.610 1.00 0.50 H new ATOM 0 HG13 ILE A 18 -12.425 -3.981 -0.226 1.00 0.50 H new ATOM 0 HG21 ILE A 18 -13.136 -3.389 -3.844 1.00 0.46 H new ATOM 0 HG22 ILE A 18 -11.954 -2.069 -4.017 1.00 0.46 H new ATOM 0 HG23 ILE A 18 -11.392 -3.740 -3.774 1.00 0.46 H new ATOM 0 HD11 ILE A 18 -14.135 -5.519 -1.057 1.00 1.17 H new ATOM 0 HD12 ILE A 18 -14.664 -3.831 -1.254 1.00 1.17 H new ATOM 0 HD13 ILE A 18 -14.069 -4.748 -2.659 1.00 1.17 H new ATOM 262 N GLU A 19 -10.782 -0.027 -2.474 1.00 0.17 N ATOM 263 CA GLU A 19 -10.281 0.932 -3.451 1.00 0.15 C ATOM 264 C GLU A 19 -10.435 2.387 -3.046 1.00 0.17 C ATOM 265 O GLU A 19 -11.328 2.761 -2.302 1.00 0.29 O ATOM 266 CB GLU A 19 -10.954 0.694 -4.802 1.00 0.23 C ATOM 267 CG GLU A 19 -10.163 -0.219 -5.724 1.00 0.78 C ATOM 268 CD GLU A 19 -8.810 0.357 -6.094 1.00 1.29 C ATOM 269 OE1 GLU A 19 -7.846 0.143 -5.330 1.00 1.76 O ATOM 270 OE2 GLU A 19 -8.717 1.021 -7.147 1.00 1.92 O ATOM 0 H GLU A 19 -11.527 0.308 -1.863 1.00 0.17 H new ATOM 0 HA GLU A 19 -9.207 0.756 -3.515 1.00 0.15 H new ATOM 0 HB2 GLU A 19 -11.941 0.262 -4.636 1.00 0.23 H new ATOM 0 HB3 GLU A 19 -11.105 1.653 -5.297 1.00 0.23 H new ATOM 0 HG2 GLU A 19 -10.022 -1.185 -5.239 1.00 0.78 H new ATOM 0 HG3 GLU A 19 -10.738 -0.399 -6.632 1.00 0.78 H new ATOM 277 N TYR A 20 -9.540 3.184 -3.618 1.00 0.13 N ATOM 278 CA TYR A 20 -9.444 4.629 -3.381 1.00 0.13 C ATOM 279 C TYR A 20 -10.377 5.522 -4.208 1.00 0.13 C ATOM 280 O TYR A 20 -10.621 5.294 -5.392 1.00 0.17 O ATOM 281 CB TYR A 20 -7.997 5.078 -3.611 1.00 0.14 C ATOM 282 CG TYR A 20 -7.392 4.689 -4.967 1.00 0.17 C ATOM 283 CD1 TYR A 20 -8.135 4.053 -5.963 1.00 0.20 C ATOM 284 CD2 TYR A 20 -6.064 4.976 -5.245 1.00 0.40 C ATOM 285 CE1 TYR A 20 -7.568 3.717 -7.179 1.00 0.20 C ATOM 286 CE2 TYR A 20 -5.492 4.646 -6.460 1.00 0.47 C ATOM 287 CZ TYR A 20 -6.248 4.018 -7.422 1.00 0.31 C ATOM 288 OH TYR A 20 -5.682 3.686 -8.632 1.00 0.38 O ATOM 0 H TYR A 20 -8.841 2.840 -4.277 1.00 0.13 H new ATOM 0 HA TYR A 20 -9.772 4.762 -2.350 1.00 0.13 H new ATOM 0 HB2 TYR A 20 -7.951 6.162 -3.510 1.00 0.14 H new ATOM 0 HB3 TYR A 20 -7.375 4.658 -2.821 1.00 0.14 H new ATOM 0 HD1 TYR A 20 -9.173 3.819 -5.780 1.00 0.20 H new ATOM 0 HD2 TYR A 20 -5.463 5.469 -4.495 1.00 0.40 H new ATOM 0 HE1 TYR A 20 -8.159 3.221 -7.934 1.00 0.20 H new ATOM 0 HE2 TYR A 20 -4.456 4.881 -6.653 1.00 0.47 H new ATOM 0 HH TYR A 20 -4.744 3.969 -8.643 1.00 0.38 H new ATOM 298 N LEU A 21 -10.904 6.554 -3.534 1.00 0.13 N ATOM 299 CA LEU A 21 -11.755 7.555 -4.159 1.00 0.15 C ATOM 300 C LEU A 21 -11.635 8.883 -3.396 1.00 0.18 C ATOM 301 O LEU A 21 -11.993 8.959 -2.225 1.00 0.25 O ATOM 302 CB LEU A 21 -13.214 7.087 -4.189 1.00 0.20 C ATOM 303 CG LEU A 21 -13.479 5.843 -5.039 1.00 0.80 C ATOM 304 CD1 LEU A 21 -14.926 5.396 -4.894 1.00 1.67 C ATOM 305 CD2 LEU A 21 -13.150 6.115 -6.499 1.00 1.26 C ATOM 0 H LEU A 21 -10.747 6.711 -2.538 1.00 0.13 H new ATOM 0 HA LEU A 21 -11.427 7.701 -5.188 1.00 0.15 H new ATOM 0 HB2 LEU A 21 -13.536 6.885 -3.167 1.00 0.20 H new ATOM 0 HB3 LEU A 21 -13.833 7.902 -4.563 1.00 0.20 H new ATOM 0 HG LEU A 21 -12.833 5.040 -4.684 1.00 0.80 H new ATOM 0 HD11 LEU A 21 -15.096 4.510 -5.506 1.00 1.67 H new ATOM 0 HD12 LEU A 21 -15.131 5.161 -3.850 1.00 1.67 H new ATOM 0 HD13 LEU A 21 -15.589 6.196 -5.223 1.00 1.67 H new ATOM 0 HD21 LEU A 21 -13.344 5.219 -7.089 1.00 1.26 H new ATOM 0 HD22 LEU A 21 -13.771 6.933 -6.866 1.00 1.26 H new ATOM 0 HD23 LEU A 21 -12.099 6.388 -6.590 1.00 1.26 H new ATOM 317 N VAL A 22 -11.099 9.922 -4.037 1.00 0.18 N ATOM 318 CA VAL A 22 -10.974 11.225 -3.379 1.00 0.23 C ATOM 319 C VAL A 22 -12.029 12.183 -3.949 1.00 0.27 C ATOM 320 O VAL A 22 -11.995 12.508 -5.135 1.00 0.51 O ATOM 321 CB VAL A 22 -9.540 11.829 -3.532 1.00 0.25 C ATOM 322 CG1 VAL A 22 -9.536 13.360 -3.587 1.00 0.59 C ATOM 323 CG2 VAL A 22 -8.665 11.368 -2.384 1.00 0.55 C ATOM 0 H VAL A 22 -10.749 9.890 -4.995 1.00 0.18 H new ATOM 0 HA VAL A 22 -11.142 11.084 -2.311 1.00 0.23 H new ATOM 0 HB VAL A 22 -9.148 11.470 -4.484 1.00 0.25 H new ATOM 0 HG11 VAL A 22 -8.512 13.718 -3.694 1.00 0.59 H new ATOM 0 HG12 VAL A 22 -10.128 13.695 -4.439 1.00 0.59 H new ATOM 0 HG13 VAL A 22 -9.965 13.758 -2.668 1.00 0.59 H new ATOM 0 HG21 VAL A 22 -7.667 11.791 -2.495 1.00 0.55 H new ATOM 0 HG22 VAL A 22 -9.098 11.701 -1.440 1.00 0.55 H new ATOM 0 HG23 VAL A 22 -8.600 10.280 -2.390 1.00 0.55 H new ATOM 333 N LYS A 23 -12.958 12.630 -3.113 1.00 0.37 N ATOM 334 CA LYS A 23 -13.998 13.547 -3.570 1.00 0.43 C ATOM 335 C LYS A 23 -13.898 14.883 -2.847 1.00 0.50 C ATOM 336 O LYS A 23 -14.613 15.135 -1.879 1.00 0.69 O ATOM 337 CB LYS A 23 -15.387 12.940 -3.365 1.00 0.52 C ATOM 338 CG LYS A 23 -15.581 11.609 -4.076 1.00 0.58 C ATOM 339 CD LYS A 23 -15.152 10.442 -3.201 1.00 1.00 C ATOM 340 CE LYS A 23 -16.115 10.231 -2.043 1.00 1.90 C ATOM 341 NZ LYS A 23 -17.484 9.888 -2.514 1.00 1.88 N ATOM 0 H LYS A 23 -13.014 12.377 -2.126 1.00 0.37 H new ATOM 0 HA LYS A 23 -13.848 13.717 -4.636 1.00 0.43 H new ATOM 0 HB2 LYS A 23 -15.560 12.801 -2.298 1.00 0.52 H new ATOM 0 HB3 LYS A 23 -16.139 13.645 -3.720 1.00 0.52 H new ATOM 0 HG2 LYS A 23 -16.629 11.492 -4.352 1.00 0.58 H new ATOM 0 HG3 LYS A 23 -15.005 11.602 -5.001 1.00 0.58 H new ATOM 0 HD2 LYS A 23 -15.100 9.535 -3.803 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -14.150 10.625 -2.814 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -15.742 9.433 -1.401 1.00 1.90 H new ATOM 0 HE3 LYS A 23 -16.156 11.135 -1.436 1.00 1.90 H new ATOM 0 HZ1 LYS A 23 -18.023 9.461 -1.734 1.00 1.88 H new ATOM 0 HZ2 LYS A 23 -17.967 10.751 -2.836 1.00 1.88 H new ATOM 0 HZ3 LYS A 23 -17.421 9.212 -3.302 1.00 1.88 H new ATOM 355 N TRP A 24 -13.006 15.735 -3.335 1.00 0.52 N ATOM 356 CA TRP A 24 -12.787 17.048 -2.746 1.00 0.60 C ATOM 357 C TRP A 24 -14.102 17.783 -2.510 1.00 0.73 C ATOM 358 O TRP A 24 -15.176 17.284 -2.843 1.00 1.03 O ATOM 359 CB TRP A 24 -11.883 17.872 -3.656 1.00 0.74 C ATOM 360 CG TRP A 24 -10.552 17.229 -3.825 1.00 0.73 C ATOM 361 CD1 TRP A 24 -9.919 16.928 -4.994 1.00 0.80 C ATOM 362 CD2 TRP A 24 -9.708 16.771 -2.774 1.00 0.75 C ATOM 363 NE1 TRP A 24 -8.716 16.320 -4.729 1.00 0.88 N ATOM 364 CE2 TRP A 24 -8.567 16.211 -3.370 1.00 0.86 C ATOM 365 CE3 TRP A 24 -9.808 16.786 -1.380 1.00 0.73 C ATOM 366 CZ2 TRP A 24 -7.533 15.668 -2.615 1.00 0.99 C ATOM 367 CZ3 TRP A 24 -8.786 16.246 -0.638 1.00 0.84 C ATOM 368 CH2 TRP A 24 -7.664 15.695 -1.253 1.00 0.98 C ATOM 0 H TRP A 24 -12.418 15.537 -4.145 1.00 0.52 H new ATOM 0 HA TRP A 24 -12.307 16.910 -1.777 1.00 0.60 H new ATOM 0 HB2 TRP A 24 -12.357 17.992 -4.630 1.00 0.74 H new ATOM 0 HB3 TRP A 24 -11.756 18.871 -3.238 1.00 0.74 H new ATOM 0 HD1 TRP A 24 -10.305 17.136 -5.981 1.00 0.80 H new ATOM 0 HE1 TRP A 24 -8.044 16.002 -5.428 1.00 0.88 H new ATOM 0 HE3 TRP A 24 -10.673 17.214 -0.895 1.00 0.73 H new ATOM 0 HZ2 TRP A 24 -6.660 15.241 -3.086 1.00 0.99 H new ATOM 0 HZ3 TRP A 24 -8.853 16.249 0.440 1.00 0.84 H new ATOM 0 HH2 TRP A 24 -6.878 15.279 -0.640 1.00 0.98 H new ATOM 433 N ASP A 29 -15.117 13.450 -7.625 1.00 0.58 N ATOM 434 CA ASP A 29 -14.272 12.454 -8.276 1.00 0.43 C ATOM 435 C ASP A 29 -12.961 13.064 -8.763 1.00 0.38 C ATOM 436 O ASP A 29 -12.749 13.233 -9.965 1.00 0.52 O ATOM 437 CB ASP A 29 -15.015 11.813 -9.450 1.00 0.61 C ATOM 438 CG ASP A 29 -14.197 10.731 -10.126 1.00 1.33 C ATOM 439 OD1 ASP A 29 -13.412 11.063 -11.038 1.00 2.22 O ATOM 440 OD2 ASP A 29 -14.340 9.551 -9.744 1.00 1.36 O ATOM 0 HA ASP A 29 -14.035 11.689 -7.537 1.00 0.43 H new ATOM 0 HB2 ASP A 29 -15.953 11.387 -9.094 1.00 0.61 H new ATOM 0 HB3 ASP A 29 -15.270 12.582 -10.179 1.00 0.61 H new ATOM 445 N ALA A 30 -12.087 13.393 -7.819 1.00 0.32 N ATOM 446 CA ALA A 30 -10.789 13.969 -8.142 1.00 0.35 C ATOM 447 C ALA A 30 -9.725 12.873 -8.240 1.00 0.37 C ATOM 448 O ALA A 30 -9.684 12.127 -9.220 1.00 0.71 O ATOM 449 CB ALA A 30 -10.431 15.036 -7.124 1.00 0.40 C ATOM 0 H ALA A 30 -12.255 13.270 -6.821 1.00 0.32 H new ATOM 0 HA ALA A 30 -10.836 14.450 -9.119 1.00 0.35 H new ATOM 0 HB1 ALA A 30 -9.459 15.463 -7.371 1.00 0.40 H new ATOM 0 HB2 ALA A 30 -11.187 15.821 -7.139 1.00 0.40 H new ATOM 0 HB3 ALA A 30 -10.390 14.591 -6.130 1.00 0.40 H new ATOM 455 N THR A 31 -8.872 12.779 -7.235 1.00 0.31 N ATOM 456 CA THR A 31 -7.835 11.767 -7.196 1.00 0.29 C ATOM 457 C THR A 31 -8.363 10.509 -6.484 1.00 0.20 C ATOM 458 O THR A 31 -9.417 9.995 -6.859 1.00 0.19 O ATOM 459 CB THR A 31 -6.577 12.321 -6.500 1.00 0.38 C ATOM 460 OG1 THR A 31 -6.898 12.740 -5.167 1.00 1.31 O ATOM 461 CG2 THR A 31 -5.999 13.491 -7.280 1.00 1.25 C ATOM 0 H THR A 31 -8.880 13.401 -6.426 1.00 0.31 H new ATOM 0 HA THR A 31 -7.558 11.492 -8.213 1.00 0.29 H new ATOM 0 HB THR A 31 -5.831 11.527 -6.460 1.00 0.38 H new ATOM 0 HG1 THR A 31 -6.093 13.089 -4.731 1.00 1.31 H new ATOM 0 HG21 THR A 31 -5.112 13.866 -6.770 1.00 1.25 H new ATOM 0 HG22 THR A 31 -5.729 13.161 -8.283 1.00 1.25 H new ATOM 0 HG23 THR A 31 -6.742 14.286 -7.347 1.00 1.25 H new ATOM 469 N TRP A 32 -7.656 10.003 -5.464 1.00 0.18 N ATOM 470 CA TRP A 32 -8.118 8.821 -4.746 1.00 0.16 C ATOM 471 C TRP A 32 -7.618 8.827 -3.298 1.00 0.21 C ATOM 472 O TRP A 32 -6.552 9.373 -3.012 1.00 0.29 O ATOM 473 CB TRP A 32 -7.633 7.564 -5.445 1.00 0.17 C ATOM 474 CG TRP A 32 -7.414 7.719 -6.924 1.00 0.22 C ATOM 475 CD1 TRP A 32 -6.257 8.088 -7.545 1.00 0.29 C ATOM 476 CD2 TRP A 32 -8.380 7.511 -7.960 1.00 0.27 C ATOM 477 NE1 TRP A 32 -6.445 8.124 -8.906 1.00 0.35 N ATOM 478 CE2 TRP A 32 -7.739 7.773 -9.185 1.00 0.34 C ATOM 479 CE3 TRP A 32 -9.724 7.127 -7.970 1.00 0.31 C ATOM 480 CZ2 TRP A 32 -8.397 7.663 -10.408 1.00 0.42 C ATOM 481 CZ3 TRP A 32 -10.376 7.019 -9.185 1.00 0.40 C ATOM 482 CH2 TRP A 32 -9.712 7.285 -10.388 1.00 0.44 C ATOM 0 H TRP A 32 -6.775 10.391 -5.126 1.00 0.18 H new ATOM 0 HA TRP A 32 -9.208 8.836 -4.737 1.00 0.16 H new ATOM 0 HB2 TRP A 32 -6.699 7.244 -4.984 1.00 0.17 H new ATOM 0 HB3 TRP A 32 -8.359 6.768 -5.279 1.00 0.17 H new ATOM 0 HD1 TRP A 32 -5.330 8.318 -7.041 1.00 0.29 H new ATOM 0 HE1 TRP A 32 -5.736 8.372 -9.596 1.00 0.35 H new ATOM 0 HE3 TRP A 32 -10.244 6.919 -7.046 1.00 0.31 H new ATOM 0 HZ2 TRP A 32 -7.888 7.869 -11.338 1.00 0.42 H new ATOM 0 HZ3 TRP A 32 -11.415 6.724 -9.206 1.00 0.40 H new ATOM 0 HH2 TRP A 32 -10.249 7.190 -11.320 1.00 0.44 H new ATOM 493 N GLU A 33 -8.385 8.221 -2.382 1.00 0.20 N ATOM 494 CA GLU A 33 -7.990 8.173 -0.979 1.00 0.26 C ATOM 495 C GLU A 33 -7.207 6.870 -0.667 1.00 0.26 C ATOM 496 O GLU A 33 -5.977 6.880 -0.722 1.00 0.30 O ATOM 497 CB GLU A 33 -9.202 8.359 -0.059 1.00 0.30 C ATOM 498 CG GLU A 33 -9.550 9.809 0.209 1.00 0.47 C ATOM 499 CD GLU A 33 -10.237 9.997 1.543 1.00 0.93 C ATOM 500 OE1 GLU A 33 -11.452 9.723 1.629 1.00 1.98 O ATOM 501 OE2 GLU A 33 -9.557 10.411 2.503 1.00 1.06 O ATOM 0 H GLU A 33 -9.273 7.763 -2.590 1.00 0.20 H new ATOM 0 HA GLU A 33 -7.314 9.005 -0.784 1.00 0.26 H new ATOM 0 HB2 GLU A 33 -10.065 7.865 -0.506 1.00 0.30 H new ATOM 0 HB3 GLU A 33 -9.005 7.861 0.890 1.00 0.30 H new ATOM 0 HG2 GLU A 33 -8.641 10.409 0.183 1.00 0.47 H new ATOM 0 HG3 GLU A 33 -10.198 10.178 -0.586 1.00 0.47 H new ATOM 508 N PRO A 34 -7.888 5.732 -0.327 1.00 0.25 N ATOM 509 CA PRO A 34 -7.245 4.440 -0.041 1.00 0.28 C ATOM 510 C PRO A 34 -5.861 4.230 -0.699 1.00 0.30 C ATOM 511 O PRO A 34 -4.862 4.653 -0.145 1.00 0.60 O ATOM 512 CB PRO A 34 -8.311 3.480 -0.555 1.00 0.30 C ATOM 513 CG PRO A 34 -9.569 4.106 -0.085 1.00 0.28 C ATOM 514 CD PRO A 34 -9.346 5.598 -0.132 1.00 0.24 C ATOM 0 HA PRO A 34 -6.980 4.317 1.009 1.00 0.28 H new ATOM 0 HB2 PRO A 34 -8.285 3.390 -1.641 1.00 0.30 H new ATOM 0 HB3 PRO A 34 -8.182 2.477 -0.149 1.00 0.30 H new ATOM 0 HG2 PRO A 34 -10.407 3.818 -0.720 1.00 0.28 H new ATOM 0 HG3 PRO A 34 -9.810 3.781 0.927 1.00 0.28 H new ATOM 0 HD2 PRO A 34 -9.902 6.060 -0.948 1.00 0.24 H new ATOM 0 HD3 PRO A 34 -9.672 6.080 0.790 1.00 0.24 H new ATOM 522 N GLN A 35 -5.762 3.570 -1.847 1.00 0.28 N ATOM 523 CA GLN A 35 -4.454 3.363 -2.478 1.00 0.26 C ATOM 524 C GLN A 35 -3.829 4.666 -3.006 1.00 0.23 C ATOM 525 O GLN A 35 -3.360 4.720 -4.142 1.00 0.26 O ATOM 526 CB GLN A 35 -4.588 2.349 -3.612 1.00 0.40 C ATOM 527 CG GLN A 35 -3.258 1.849 -4.155 1.00 0.84 C ATOM 528 CD GLN A 35 -3.431 0.866 -5.295 1.00 1.32 C ATOM 529 OE1 GLN A 35 -3.444 1.251 -6.465 1.00 2.07 O ATOM 530 NE2 GLN A 35 -3.575 -0.410 -4.960 1.00 1.84 N ATOM 0 H GLN A 35 -6.552 3.174 -2.356 1.00 0.28 H new ATOM 0 HA GLN A 35 -3.782 2.983 -1.709 1.00 0.26 H new ATOM 0 HB2 GLN A 35 -5.167 1.497 -3.257 1.00 0.40 H new ATOM 0 HB3 GLN A 35 -5.154 2.802 -4.426 1.00 0.40 H new ATOM 0 HG2 GLN A 35 -2.667 2.698 -4.498 1.00 0.84 H new ATOM 0 HG3 GLN A 35 -2.696 1.373 -3.351 1.00 0.84 H new ATOM 0 HE21 GLN A 35 -3.558 -0.684 -3.978 1.00 1.84 H new ATOM 0 HE22 GLN A 35 -3.703 -1.116 -5.685 1.00 1.84 H new ATOM 539 N ASP A 36 -3.832 5.717 -2.183 1.00 0.25 N ATOM 540 CA ASP A 36 -3.280 7.005 -2.561 1.00 0.29 C ATOM 541 C ASP A 36 -2.846 7.755 -1.306 1.00 0.34 C ATOM 542 O ASP A 36 -3.673 8.344 -0.616 1.00 0.51 O ATOM 543 CB ASP A 36 -4.307 7.826 -3.348 1.00 0.34 C ATOM 544 CG ASP A 36 -3.965 7.917 -4.822 1.00 0.53 C ATOM 545 OD1 ASP A 36 -4.334 6.991 -5.576 1.00 0.83 O ATOM 546 OD2 ASP A 36 -3.331 8.914 -5.225 1.00 0.83 O ATOM 0 H ASP A 36 -4.218 5.692 -1.239 1.00 0.25 H new ATOM 0 HA ASP A 36 -2.415 6.847 -3.205 1.00 0.29 H new ATOM 0 HB2 ASP A 36 -5.293 7.376 -3.233 1.00 0.34 H new ATOM 0 HB3 ASP A 36 -4.364 8.830 -2.928 1.00 0.34 H new ATOM 551 N ASN A 37 -1.554 7.729 -1.006 1.00 0.29 N ATOM 552 CA ASN A 37 -1.041 8.403 0.182 1.00 0.34 C ATOM 553 C ASN A 37 -0.650 9.853 -0.103 1.00 0.48 C ATOM 554 O ASN A 37 0.284 10.385 0.495 1.00 0.58 O ATOM 555 CB ASN A 37 0.146 7.628 0.752 1.00 0.34 C ATOM 556 CG ASN A 37 0.702 8.244 2.024 1.00 0.67 C ATOM 557 OD1 ASN A 37 0.150 8.058 3.108 1.00 1.41 O ATOM 558 ND2 ASN A 37 1.809 8.967 1.898 1.00 1.45 N ATOM 0 H ASN A 37 -0.845 7.252 -1.564 1.00 0.29 H new ATOM 0 HA ASN A 37 -1.842 8.427 0.920 1.00 0.34 H new ATOM 0 HB2 ASN A 37 -0.161 6.602 0.956 1.00 0.34 H new ATOM 0 HB3 ASN A 37 0.936 7.581 0.002 1.00 0.34 H new ATOM 0 HD21 ASN A 37 2.235 9.394 2.720 1.00 1.45 H new ATOM 0 HD22 ASN A 37 2.233 9.095 0.979 1.00 1.45 H new ATOM 565 N VAL A 38 -1.367 10.495 -1.017 1.00 0.54 N ATOM 566 CA VAL A 38 -1.097 11.890 -1.337 1.00 0.71 C ATOM 567 C VAL A 38 -1.470 12.769 -0.147 1.00 0.76 C ATOM 568 O VAL A 38 -2.453 12.498 0.541 1.00 1.43 O ATOM 569 CB VAL A 38 -1.877 12.353 -2.582 1.00 0.94 C ATOM 570 CG1 VAL A 38 -3.375 12.322 -2.323 1.00 1.55 C ATOM 571 CG2 VAL A 38 -1.429 13.745 -3.004 1.00 1.64 C ATOM 0 H VAL A 38 -2.133 10.076 -1.545 1.00 0.54 H new ATOM 0 HA VAL A 38 -0.033 11.982 -1.555 1.00 0.71 H new ATOM 0 HB VAL A 38 -1.662 11.663 -3.398 1.00 0.94 H new ATOM 0 HG11 VAL A 38 -3.906 12.653 -3.216 1.00 1.55 H new ATOM 0 HG12 VAL A 38 -3.680 11.305 -2.075 1.00 1.55 H new ATOM 0 HG13 VAL A 38 -3.614 12.985 -1.492 1.00 1.55 H new ATOM 0 HG21 VAL A 38 -1.990 14.056 -3.885 1.00 1.64 H new ATOM 0 HG22 VAL A 38 -1.611 14.448 -2.191 1.00 1.64 H new ATOM 0 HG23 VAL A 38 -0.365 13.729 -3.239 1.00 1.64 H new ATOM 581 N ASP A 39 -0.681 13.816 0.096 1.00 0.68 N ATOM 582 CA ASP A 39 -0.916 14.731 1.222 1.00 0.69 C ATOM 583 C ASP A 39 -0.330 14.167 2.509 1.00 0.71 C ATOM 584 O ASP A 39 0.457 14.823 3.191 1.00 1.42 O ATOM 585 CB ASP A 39 -2.410 15.025 1.402 1.00 0.74 C ATOM 586 CG ASP A 39 -2.658 16.228 2.290 1.00 1.27 C ATOM 587 OD1 ASP A 39 -2.583 16.077 3.527 1.00 2.06 O ATOM 588 OD2 ASP A 39 -2.928 17.320 1.750 1.00 1.35 O ATOM 0 H ASP A 39 0.131 14.055 -0.473 1.00 0.68 H new ATOM 0 HA ASP A 39 -0.413 15.670 0.992 1.00 0.69 H new ATOM 0 HB2 ASP A 39 -2.864 15.197 0.426 1.00 0.74 H new ATOM 0 HB3 ASP A 39 -2.900 14.152 1.832 1.00 0.74 H new ATOM 593 N SER A 40 -0.734 12.950 2.824 1.00 0.43 N ATOM 594 CA SER A 40 -0.255 12.231 4.008 1.00 0.32 C ATOM 595 C SER A 40 -0.934 12.700 5.295 1.00 0.26 C ATOM 596 O SER A 40 -0.461 12.395 6.392 1.00 0.31 O ATOM 597 CB SER A 40 1.265 12.363 4.143 1.00 0.41 C ATOM 598 OG SER A 40 1.916 12.023 2.931 1.00 1.39 O ATOM 0 H SER A 40 -1.407 12.423 2.268 1.00 0.43 H new ATOM 0 HA SER A 40 -0.518 11.183 3.863 1.00 0.32 H new ATOM 0 HB2 SER A 40 1.521 13.385 4.423 1.00 0.41 H new ATOM 0 HB3 SER A 40 1.620 11.715 4.944 1.00 0.41 H new ATOM 0 HG SER A 40 2.885 12.117 3.043 1.00 1.39 H new ATOM 604 N THR A 41 -2.035 13.433 5.171 1.00 0.25 N ATOM 605 CA THR A 41 -2.754 13.916 6.346 1.00 0.26 C ATOM 606 C THR A 41 -4.188 13.410 6.369 1.00 0.24 C ATOM 607 O THR A 41 -4.542 12.568 7.190 1.00 0.27 O ATOM 608 CB THR A 41 -2.766 15.455 6.419 1.00 0.37 C ATOM 609 OG1 THR A 41 -1.427 15.959 6.374 1.00 1.39 O ATOM 610 CG2 THR A 41 -3.449 15.931 7.693 1.00 1.35 C ATOM 0 H THR A 41 -2.447 13.704 4.278 1.00 0.25 H new ATOM 0 HA THR A 41 -2.220 13.525 7.212 1.00 0.26 H new ATOM 0 HB THR A 41 -3.325 15.832 5.562 1.00 0.37 H new ATOM 0 HG1 THR A 41 -1.199 16.201 5.452 1.00 1.39 H new ATOM 0 HG21 THR A 41 -3.445 17.021 7.722 1.00 1.35 H new ATOM 0 HG22 THR A 41 -4.478 15.571 7.711 1.00 1.35 H new ATOM 0 HG23 THR A 41 -2.914 15.543 8.560 1.00 1.35 H new ATOM 618 N LEU A 42 -5.014 13.928 5.470 1.00 0.29 N ATOM 619 CA LEU A 42 -6.408 13.518 5.399 1.00 0.32 C ATOM 620 C LEU A 42 -6.589 12.314 4.475 1.00 0.26 C ATOM 621 O LEU A 42 -7.629 11.657 4.500 1.00 0.29 O ATOM 622 CB LEU A 42 -7.283 14.683 4.930 1.00 0.46 C ATOM 623 CG LEU A 42 -7.355 15.862 5.903 1.00 0.95 C ATOM 624 CD1 LEU A 42 -8.410 16.863 5.453 1.00 1.83 C ATOM 625 CD2 LEU A 42 -7.648 15.374 7.313 1.00 1.60 C ATOM 0 H LEU A 42 -4.743 14.631 4.782 1.00 0.29 H new ATOM 0 HA LEU A 42 -6.720 13.221 6.401 1.00 0.32 H new ATOM 0 HB2 LEU A 42 -6.904 15.042 3.973 1.00 0.46 H new ATOM 0 HB3 LEU A 42 -8.293 14.313 4.754 1.00 0.46 H new ATOM 0 HG LEU A 42 -6.387 16.363 5.908 1.00 0.95 H new ATOM 0 HD11 LEU A 42 -8.447 17.694 6.157 1.00 1.83 H new ATOM 0 HD12 LEU A 42 -8.156 17.238 4.462 1.00 1.83 H new ATOM 0 HD13 LEU A 42 -9.384 16.374 5.418 1.00 1.83 H new ATOM 0 HD21 LEU A 42 -7.695 16.226 7.991 1.00 1.60 H new ATOM 0 HD22 LEU A 42 -8.602 14.848 7.325 1.00 1.60 H new ATOM 0 HD23 LEU A 42 -6.857 14.698 7.636 1.00 1.60 H new ATOM 637 N VAL A 43 -5.576 12.029 3.659 1.00 0.25 N ATOM 638 CA VAL A 43 -5.635 10.900 2.739 1.00 0.27 C ATOM 639 C VAL A 43 -5.071 9.637 3.387 1.00 0.24 C ATOM 640 O VAL A 43 -5.797 8.669 3.609 1.00 0.29 O ATOM 641 CB VAL A 43 -4.873 11.194 1.436 1.00 0.36 C ATOM 642 CG1 VAL A 43 -5.297 10.227 0.344 1.00 0.53 C ATOM 643 CG2 VAL A 43 -5.098 12.634 0.999 1.00 0.49 C ATOM 0 H VAL A 43 -4.708 12.564 3.618 1.00 0.25 H new ATOM 0 HA VAL A 43 -6.686 10.739 2.497 1.00 0.27 H new ATOM 0 HB VAL A 43 -3.807 11.057 1.619 1.00 0.36 H new ATOM 0 HG11 VAL A 43 -4.748 10.449 -0.571 1.00 0.53 H new ATOM 0 HG12 VAL A 43 -5.081 9.206 0.658 1.00 0.53 H new ATOM 0 HG13 VAL A 43 -6.366 10.332 0.160 1.00 0.53 H new ATOM 0 HG21 VAL A 43 -4.551 12.824 0.075 1.00 0.49 H new ATOM 0 HG22 VAL A 43 -6.162 12.801 0.832 1.00 0.49 H new ATOM 0 HG23 VAL A 43 -4.742 13.310 1.777 1.00 0.49 H new ATOM 653 N LEU A 44 -3.765 9.655 3.672 1.00 0.20 N ATOM 654 CA LEU A 44 -3.074 8.531 4.316 1.00 0.22 C ATOM 655 C LEU A 44 -3.968 7.803 5.324 1.00 0.25 C ATOM 656 O LEU A 44 -3.899 6.581 5.450 1.00 0.38 O ATOM 657 CB LEU A 44 -1.803 9.033 5.011 1.00 0.23 C ATOM 658 CG LEU A 44 -1.036 7.993 5.836 1.00 0.37 C ATOM 659 CD1 LEU A 44 0.399 8.446 6.054 1.00 1.13 C ATOM 660 CD2 LEU A 44 -1.717 7.753 7.175 1.00 1.29 C ATOM 0 H LEU A 44 -3.157 10.447 3.464 1.00 0.20 H new ATOM 0 HA LEU A 44 -2.813 7.815 3.536 1.00 0.22 H new ATOM 0 HB2 LEU A 44 -1.131 9.434 4.252 1.00 0.23 H new ATOM 0 HB3 LEU A 44 -2.073 9.861 5.666 1.00 0.23 H new ATOM 0 HG LEU A 44 -1.031 7.055 5.280 1.00 0.37 H new ATOM 0 HD11 LEU A 44 0.931 7.698 6.641 1.00 1.13 H new ATOM 0 HD12 LEU A 44 0.892 8.569 5.090 1.00 1.13 H new ATOM 0 HD13 LEU A 44 0.403 9.396 6.588 1.00 1.13 H new ATOM 0 HD21 LEU A 44 -1.154 7.011 7.742 1.00 1.29 H new ATOM 0 HD22 LEU A 44 -1.755 8.687 7.736 1.00 1.29 H new ATOM 0 HD23 LEU A 44 -2.731 7.389 7.008 1.00 1.29 H new ATOM 672 N LEU A 45 -4.798 8.555 6.041 1.00 0.22 N ATOM 673 CA LEU A 45 -5.701 7.968 7.029 1.00 0.27 C ATOM 674 C LEU A 45 -6.715 7.064 6.353 1.00 0.25 C ATOM 675 O LEU A 45 -6.954 5.946 6.804 1.00 0.29 O ATOM 676 CB LEU A 45 -6.399 9.064 7.832 1.00 0.32 C ATOM 677 CG LEU A 45 -5.459 10.028 8.561 1.00 0.34 C ATOM 678 CD1 LEU A 45 -6.256 11.079 9.316 1.00 0.43 C ATOM 679 CD2 LEU A 45 -4.549 9.264 9.510 1.00 0.37 C ATOM 0 H LEU A 45 -4.865 9.569 5.958 1.00 0.22 H new ATOM 0 HA LEU A 45 -5.114 7.362 7.719 1.00 0.27 H new ATOM 0 HB2 LEU A 45 -7.034 9.639 7.158 1.00 0.32 H new ATOM 0 HB3 LEU A 45 -7.055 8.595 8.566 1.00 0.32 H new ATOM 0 HG LEU A 45 -4.839 10.534 7.821 1.00 0.34 H new ATOM 0 HD11 LEU A 45 -5.572 11.756 9.828 1.00 0.43 H new ATOM 0 HD12 LEU A 45 -6.869 11.645 8.614 1.00 0.43 H new ATOM 0 HD13 LEU A 45 -6.900 10.591 10.048 1.00 0.43 H new ATOM 0 HD21 LEU A 45 -3.887 9.963 10.021 1.00 0.37 H new ATOM 0 HD22 LEU A 45 -5.154 8.733 10.246 1.00 0.37 H new ATOM 0 HD23 LEU A 45 -3.953 8.547 8.945 1.00 0.37 H new ATOM 691 N TYR A 46 -7.318 7.542 5.276 1.00 0.28 N ATOM 692 CA TYR A 46 -8.257 6.721 4.528 1.00 0.27 C ATOM 693 C TYR A 46 -7.478 5.631 3.802 1.00 0.23 C ATOM 694 O TYR A 46 -8.038 4.629 3.360 1.00 0.24 O ATOM 695 CB TYR A 46 -9.091 7.579 3.573 1.00 0.30 C ATOM 696 CG TYR A 46 -10.043 8.511 4.300 1.00 0.39 C ATOM 697 CD1 TYR A 46 -9.564 9.575 5.056 1.00 0.59 C ATOM 698 CD2 TYR A 46 -11.421 8.322 4.243 1.00 0.73 C ATOM 699 CE1 TYR A 46 -10.423 10.421 5.731 1.00 0.69 C ATOM 700 CE2 TYR A 46 -12.286 9.163 4.918 1.00 0.81 C ATOM 701 CZ TYR A 46 -11.781 10.211 5.660 1.00 0.63 C ATOM 702 OH TYR A 46 -12.637 11.049 6.335 1.00 0.76 O ATOM 0 H TYR A 46 -7.177 8.481 4.904 1.00 0.28 H new ATOM 0 HA TYR A 46 -8.966 6.247 5.207 1.00 0.27 H new ATOM 0 HB2 TYR A 46 -8.424 8.167 2.943 1.00 0.30 H new ATOM 0 HB3 TYR A 46 -9.662 6.928 2.911 1.00 0.30 H new ATOM 0 HD1 TYR A 46 -8.499 9.744 5.117 1.00 0.59 H new ATOM 0 HD2 TYR A 46 -11.821 7.505 3.662 1.00 0.73 H new ATOM 0 HE1 TYR A 46 -10.031 11.243 6.311 1.00 0.69 H new ATOM 0 HE2 TYR A 46 -13.352 9.000 4.865 1.00 0.81 H new ATOM 0 HH TYR A 46 -12.239 11.942 6.398 1.00 0.76 H new ATOM 712 N GLN A 47 -6.174 5.859 3.661 1.00 0.23 N ATOM 713 CA GLN A 47 -5.281 4.897 3.084 1.00 0.22 C ATOM 714 C GLN A 47 -4.695 4.030 4.178 1.00 0.23 C ATOM 715 O GLN A 47 -3.977 3.093 3.892 1.00 0.23 O ATOM 716 CB GLN A 47 -4.195 5.579 2.276 1.00 0.32 C ATOM 717 CG GLN A 47 -3.000 4.698 1.940 1.00 0.32 C ATOM 718 CD GLN A 47 -1.903 4.802 2.981 1.00 0.48 C ATOM 719 OE1 GLN A 47 -1.690 3.886 3.775 1.00 1.12 O ATOM 720 NE2 GLN A 47 -1.226 5.942 3.011 1.00 1.11 N ATOM 0 H GLN A 47 -5.720 6.725 3.950 1.00 0.23 H new ATOM 0 HA GLN A 47 -5.839 4.261 2.397 1.00 0.22 H new ATOM 0 HB2 GLN A 47 -4.630 5.947 1.347 1.00 0.32 H new ATOM 0 HB3 GLN A 47 -3.843 6.449 2.829 1.00 0.32 H new ATOM 0 HG2 GLN A 47 -3.326 3.661 1.860 1.00 0.32 H new ATOM 0 HG3 GLN A 47 -2.603 4.983 0.966 1.00 0.32 H new ATOM 0 HE21 GLN A 47 -1.434 6.676 2.334 1.00 1.11 H new ATOM 0 HE22 GLN A 47 -0.498 6.084 3.711 1.00 1.11 H new ATOM 729 N GLN A 48 -4.993 4.324 5.453 1.00 0.27 N ATOM 730 CA GLN A 48 -4.533 3.438 6.529 1.00 0.30 C ATOM 731 C GLN A 48 -4.993 2.039 6.120 1.00 0.26 C ATOM 732 O GLN A 48 -4.387 1.015 6.435 1.00 0.28 O ATOM 733 CB GLN A 48 -5.131 3.842 7.885 1.00 0.35 C ATOM 734 CG GLN A 48 -6.601 3.484 8.045 1.00 0.35 C ATOM 735 CD GLN A 48 -7.231 4.105 9.278 1.00 0.61 C ATOM 736 OE1 GLN A 48 -8.418 4.426 9.285 1.00 1.28 O ATOM 737 NE2 GLN A 48 -6.440 4.270 10.335 1.00 1.42 N ATOM 0 H GLN A 48 -5.530 5.137 5.756 1.00 0.27 H new ATOM 0 HA GLN A 48 -3.452 3.490 6.656 1.00 0.30 H new ATOM 0 HB2 GLN A 48 -4.562 3.360 8.680 1.00 0.35 H new ATOM 0 HB3 GLN A 48 -5.013 4.918 8.016 1.00 0.35 H new ATOM 0 HG2 GLN A 48 -7.147 3.811 7.160 1.00 0.35 H new ATOM 0 HG3 GLN A 48 -6.702 2.400 8.099 1.00 0.35 H new ATOM 0 HE21 GLN A 48 -5.460 3.990 10.287 1.00 1.42 H new ATOM 0 HE22 GLN A 48 -6.813 4.676 11.193 1.00 1.42 H new ATOM 746 N GLN A 49 -6.114 2.077 5.392 1.00 0.23 N ATOM 747 CA GLN A 49 -6.714 0.944 4.763 1.00 0.21 C ATOM 748 C GLN A 49 -5.755 0.371 3.727 1.00 0.20 C ATOM 749 O GLN A 49 -5.440 -0.818 3.739 1.00 0.25 O ATOM 750 CB GLN A 49 -7.990 1.412 4.056 1.00 0.22 C ATOM 751 CG GLN A 49 -8.999 2.164 4.918 1.00 0.30 C ATOM 752 CD GLN A 49 -8.891 1.876 6.408 1.00 0.49 C ATOM 753 OE1 GLN A 49 -8.538 0.771 6.818 1.00 1.19 O ATOM 754 NE2 GLN A 49 -9.205 2.874 7.224 1.00 1.37 N ATOM 0 H GLN A 49 -6.632 2.941 5.232 1.00 0.23 H new ATOM 0 HA GLN A 49 -6.943 0.179 5.505 1.00 0.21 H new ATOM 0 HB2 GLN A 49 -7.704 2.055 3.223 1.00 0.22 H new ATOM 0 HB3 GLN A 49 -8.486 0.540 3.630 1.00 0.22 H new ATOM 0 HG2 GLN A 49 -8.870 3.234 4.757 1.00 0.30 H new ATOM 0 HG3 GLN A 49 -10.005 1.910 4.583 1.00 0.30 H new ATOM 0 HE21 GLN A 49 -9.493 3.775 6.841 1.00 1.37 H new ATOM 0 HE22 GLN A 49 -9.158 2.741 8.234 1.00 1.37 H new ATOM 763 N GLN A 50 -5.297 1.243 2.830 1.00 0.19 N ATOM 764 CA GLN A 50 -4.401 0.826 1.751 1.00 0.25 C ATOM 765 C GLN A 50 -2.910 0.953 2.041 1.00 0.36 C ATOM 766 O GLN A 50 -2.457 1.861 2.721 1.00 0.49 O ATOM 767 CB GLN A 50 -4.769 1.543 0.475 1.00 0.24 C ATOM 768 CG GLN A 50 -6.204 1.258 0.130 1.00 0.21 C ATOM 769 CD GLN A 50 -6.427 -0.191 -0.261 1.00 0.25 C ATOM 770 OE1 GLN A 50 -5.516 -0.861 -0.748 1.00 0.92 O ATOM 771 NE2 GLN A 50 -7.644 -0.678 -0.061 1.00 1.06 N ATOM 0 H GLN A 50 -5.529 2.236 2.828 1.00 0.19 H new ATOM 0 HA GLN A 50 -4.556 -0.248 1.646 1.00 0.25 H new ATOM 0 HB2 GLN A 50 -4.620 2.616 0.593 1.00 0.24 H new ATOM 0 HB3 GLN A 50 -4.118 1.218 -0.337 1.00 0.24 H new ATOM 0 HG2 GLN A 50 -6.836 1.503 0.984 1.00 0.21 H new ATOM 0 HG3 GLN A 50 -6.513 1.905 -0.691 1.00 0.21 H new ATOM 0 HE21 GLN A 50 -8.369 -0.087 0.345 1.00 1.06 H new ATOM 0 HE22 GLN A 50 -7.855 -1.643 -0.314 1.00 1.06 H new ATOM 780 N PRO A 51 -2.110 0.023 1.497 1.00 0.64 N ATOM 781 CA PRO A 51 -0.663 0.053 1.665 1.00 0.78 C ATOM 782 C PRO A 51 -0.005 1.075 0.735 1.00 0.62 C ATOM 783 O PRO A 51 1.221 1.151 0.654 1.00 1.00 O ATOM 784 CB PRO A 51 -0.241 -1.364 1.290 1.00 1.17 C ATOM 785 CG PRO A 51 -1.259 -1.804 0.294 1.00 1.36 C ATOM 786 CD PRO A 51 -2.549 -1.131 0.686 1.00 0.98 C ATOM 0 HA PRO A 51 -0.365 0.346 2.672 1.00 0.78 H new ATOM 0 HB2 PRO A 51 0.763 -1.380 0.866 1.00 1.17 H new ATOM 0 HB3 PRO A 51 -0.229 -2.019 2.161 1.00 1.17 H new ATOM 0 HG2 PRO A 51 -0.963 -1.520 -0.716 1.00 1.36 H new ATOM 0 HG3 PRO A 51 -1.368 -2.889 0.302 1.00 1.36 H new ATOM 0 HD2 PRO A 51 -3.116 -0.813 -0.189 1.00 0.98 H new ATOM 0 HD3 PRO A 51 -3.192 -1.800 1.257 1.00 0.98 H new