USER MOD reduce.3.24.130724 H: found=0, std=0, add=240, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 234 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 17 HIS : no HE2:sc= -1.76 K(o=-2.7,f=-6.7!) USER MOD Set 1.2: A 21 HIS : no HE2:sc= -2.32 X(o=-2.7,f=-3.1) USER MOD Set 1.3: A 22 SER OG : rot 64:sc= 1.38 USER MOD Set 2.1: A 1 TYR N :NH3+ 176:sc= 0.57 (180deg=0.551) USER MOD Set 2.2: A 3 HIS : no HD1:sc= -0.0461 K(o=0.52,f=-1.6) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 HIS : no HE2:sc= 0.0011 X(o=0.0011,f=-0.028) USER MOD Single : A 10 THR OG1 : rot -39:sc= 0.00108 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 166:sc= -1.38 USER MOD Single : A 25 GLN : amide:sc= -2.79! C(o=-2.8!,f=-2.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 3.064 -1.421 -2.560 1.00 73.11 N ATOM 2 CA TYR A 1 2.545 -0.442 -1.613 1.00 12.51 C ATOM 3 C TYR A 1 2.310 0.903 -2.294 1.00 0.43 C ATOM 4 O TYR A 1 1.187 1.407 -2.328 1.00 71.14 O ATOM 5 CB TYR A 1 3.514 -0.271 -0.442 1.00 12.43 C ATOM 6 CG TYR A 1 3.560 -1.464 0.485 1.00 64.51 C ATOM 7 CD1 TYR A 1 3.114 -1.368 1.797 1.00 5.44 C ATOM 8 CD2 TYR A 1 4.051 -2.689 0.049 1.00 50.14 C ATOM 9 CE1 TYR A 1 3.156 -2.455 2.648 1.00 73.41 C ATOM 10 CE2 TYR A 1 4.095 -3.782 0.892 1.00 75.44 C ATOM 11 CZ TYR A 1 3.646 -3.661 2.190 1.00 0.32 C ATOM 12 OH TYR A 1 3.689 -4.747 3.034 1.00 61.25 O ATOM 0 H1 TYR A 1 3.280 -2.307 -2.060 1.00 73.11 H new ATOM 0 H2 TYR A 1 2.352 -1.603 -3.296 1.00 73.11 H new ATOM 0 H3 TYR A 1 3.931 -1.052 -3.000 1.00 73.11 H new ATOM 0 HA TYR A 1 1.591 -0.809 -1.236 1.00 12.51 H new ATOM 0 HB2 TYR A 1 4.515 -0.087 -0.833 1.00 12.43 H new ATOM 0 HB3 TYR A 1 3.228 0.612 0.130 1.00 12.43 H new ATOM 0 HD1 TYR A 1 2.727 -0.426 2.158 1.00 5.44 H new ATOM 0 HD2 TYR A 1 4.404 -2.788 -0.967 1.00 50.14 H new ATOM 0 HE1 TYR A 1 2.807 -2.362 3.666 1.00 73.41 H new ATOM 0 HE2 TYR A 1 4.479 -4.727 0.536 1.00 75.44 H new ATOM 0 HH TYR A 1 4.060 -5.518 2.556 1.00 61.25 H new ATOM 22 N TYR A 2 3.378 1.479 -2.835 1.00 13.55 N ATOM 23 CA TYR A 2 3.290 2.767 -3.513 1.00 61.14 C ATOM 24 C TYR A 2 3.239 2.582 -5.027 1.00 43.20 C ATOM 25 O TYR A 2 2.523 3.298 -5.728 1.00 31.21 O ATOM 26 CB TYR A 2 4.482 3.648 -3.136 1.00 13.43 C ATOM 27 CG TYR A 2 5.632 2.882 -2.522 1.00 74.11 C ATOM 28 CD1 TYR A 2 5.865 2.919 -1.153 1.00 12.42 C ATOM 29 CD2 TYR A 2 6.485 2.121 -3.311 1.00 42.23 C ATOM 30 CE1 TYR A 2 6.915 2.221 -0.588 1.00 14.33 C ATOM 31 CE2 TYR A 2 7.536 1.419 -2.755 1.00 24.23 C ATOM 32 CZ TYR A 2 7.747 1.472 -1.393 1.00 1.13 C ATOM 33 OH TYR A 2 8.794 0.775 -0.835 1.00 21.05 O ATOM 0 H TYR A 2 4.314 1.075 -2.817 1.00 13.55 H new ATOM 0 HA TYR A 2 2.370 3.256 -3.193 1.00 61.14 H new ATOM 0 HB2 TYR A 2 4.836 4.166 -4.027 1.00 13.43 H new ATOM 0 HB3 TYR A 2 4.150 4.413 -2.434 1.00 13.43 H new ATOM 0 HD1 TYR A 2 5.214 3.503 -0.519 1.00 12.42 H new ATOM 0 HD2 TYR A 2 6.323 2.078 -4.378 1.00 42.23 H new ATOM 0 HE1 TYR A 2 7.083 2.262 0.478 1.00 14.33 H new ATOM 0 HE2 TYR A 2 8.189 0.832 -3.383 1.00 24.23 H new ATOM 0 HH TYR A 2 9.282 0.298 -1.539 1.00 21.05 H new ATOM 43 N HIS A 3 4.005 1.616 -5.525 1.00 11.22 N ATOM 44 CA HIS A 3 4.047 1.335 -6.955 1.00 43.04 C ATOM 45 C HIS A 3 2.639 1.176 -7.520 1.00 32.22 C ATOM 46 O HIS A 3 2.413 1.365 -8.715 1.00 60.23 O ATOM 47 CB HIS A 3 4.863 0.070 -7.224 1.00 31.00 C ATOM 48 CG HIS A 3 4.211 -1.181 -6.721 1.00 71.11 C ATOM 49 ND1 HIS A 3 3.351 -1.941 -7.486 1.00 24.54 N ATOM 50 CD2 HIS A 3 4.298 -1.805 -5.523 1.00 1.20 C ATOM 51 CE1 HIS A 3 2.937 -2.978 -6.779 1.00 52.20 C ATOM 52 NE2 HIS A 3 3.497 -2.918 -5.584 1.00 60.54 N ATOM 0 H HIS A 3 4.605 1.015 -4.959 1.00 11.22 H new ATOM 0 HA HIS A 3 4.525 2.179 -7.452 1.00 43.04 H new ATOM 0 HB2 HIS A 3 5.030 -0.023 -8.297 1.00 31.00 H new ATOM 0 HB3 HIS A 3 5.842 0.173 -6.757 1.00 31.00 H new ATOM 0 HD2 HIS A 3 4.888 -1.486 -4.676 1.00 1.20 H new ATOM 0 HE1 HIS A 3 2.257 -3.744 -7.120 1.00 52.20 H new ATOM 0 HE2 HIS A 3 3.357 -3.590 -4.829 1.00 60.54 H new ATOM 60 N PHE A 4 1.695 0.827 -6.652 1.00 71.51 N ATOM 61 CA PHE A 4 0.309 0.640 -7.064 1.00 54.13 C ATOM 62 C PHE A 4 -0.248 1.914 -7.694 1.00 23.04 C ATOM 63 O PHE A 4 -1.278 1.887 -8.367 1.00 10.53 O ATOM 64 CB PHE A 4 -0.551 0.232 -5.866 1.00 75.15 C ATOM 65 CG PHE A 4 -0.377 -1.205 -5.465 1.00 74.14 C ATOM 66 CD1 PHE A 4 0.059 -1.535 -4.193 1.00 1.15 C ATOM 67 CD2 PHE A 4 -0.650 -2.226 -6.362 1.00 23.13 C ATOM 68 CE1 PHE A 4 0.220 -2.856 -3.820 1.00 60.21 C ATOM 69 CE2 PHE A 4 -0.491 -3.549 -5.995 1.00 31.11 C ATOM 70 CZ PHE A 4 -0.055 -3.865 -4.723 1.00 5.40 C ATOM 0 H PHE A 4 1.865 0.668 -5.659 1.00 71.51 H new ATOM 0 HA PHE A 4 0.282 -0.155 -7.809 1.00 54.13 H new ATOM 0 HB2 PHE A 4 -0.304 0.870 -5.018 1.00 75.15 H new ATOM 0 HB3 PHE A 4 -1.600 0.410 -6.104 1.00 75.15 H new ATOM 0 HD1 PHE A 4 0.276 -0.750 -3.483 1.00 1.15 H new ATOM 0 HD2 PHE A 4 -0.991 -1.985 -7.358 1.00 23.13 H new ATOM 0 HE1 PHE A 4 0.560 -3.099 -2.824 1.00 60.21 H new ATOM 0 HE2 PHE A 4 -0.708 -4.336 -6.703 1.00 31.11 H new ATOM 0 HZ PHE A 4 0.071 -4.898 -4.435 1.00 5.40 H new ATOM 80 N TRP A 5 0.441 3.027 -7.469 1.00 22.12 N ATOM 81 CA TRP A 5 0.016 4.312 -8.013 1.00 21.30 C ATOM 82 C TRP A 5 0.120 4.320 -9.534 1.00 61.21 C ATOM 83 O TRP A 5 -0.705 4.925 -10.219 1.00 41.13 O ATOM 84 CB TRP A 5 0.862 5.443 -7.426 1.00 21.54 C ATOM 85 CG TRP A 5 2.237 5.525 -8.017 1.00 72.21 C ATOM 86 CD1 TRP A 5 3.110 4.492 -8.208 1.00 0.30 C ATOM 87 CD2 TRP A 5 2.896 6.704 -8.493 1.00 31.54 C ATOM 88 NE1 TRP A 5 4.272 4.958 -8.774 1.00 4.24 N ATOM 89 CE2 TRP A 5 4.166 6.311 -8.959 1.00 11.21 C ATOM 90 CE3 TRP A 5 2.536 8.052 -8.572 1.00 23.42 C ATOM 91 CZ2 TRP A 5 5.075 7.220 -9.494 1.00 61.45 C ATOM 92 CZ3 TRP A 5 3.440 8.952 -9.103 1.00 71.12 C ATOM 93 CH2 TRP A 5 4.697 8.533 -9.560 1.00 13.03 C ATOM 0 H TRP A 5 1.296 3.066 -6.914 1.00 22.12 H new ATOM 0 HA TRP A 5 -1.027 4.468 -7.738 1.00 21.30 H new ATOM 0 HB2 TRP A 5 0.349 6.391 -7.585 1.00 21.54 H new ATOM 0 HB3 TRP A 5 0.945 5.303 -6.348 1.00 21.54 H new ATOM 0 HD1 TRP A 5 2.916 3.461 -7.952 1.00 0.30 H new ATOM 0 HE1 TRP A 5 5.083 4.388 -9.017 1.00 4.24 H new ATOM 0 HE3 TRP A 5 1.569 8.384 -8.224 1.00 23.42 H new ATOM 0 HZ2 TRP A 5 6.045 6.900 -9.845 1.00 61.45 H new ATOM 0 HZ3 TRP A 5 3.173 9.997 -9.167 1.00 71.12 H new ATOM 0 HH2 TRP A 5 5.380 9.261 -9.972 1.00 13.03 H new ATOM 104 N HIS A 6 1.139 3.644 -10.057 1.00 54.31 N ATOM 105 CA HIS A 6 1.349 3.574 -11.499 1.00 22.53 C ATOM 106 C HIS A 6 1.099 2.160 -12.016 1.00 23.15 C ATOM 107 O HIS A 6 0.539 1.974 -13.096 1.00 34.34 O ATOM 108 CB HIS A 6 2.771 4.014 -11.850 1.00 33.41 C ATOM 109 CG HIS A 6 2.827 5.289 -12.633 1.00 14.33 C ATOM 110 ND1 HIS A 6 2.495 6.516 -12.097 1.00 42.02 N ATOM 111 CD2 HIS A 6 3.180 5.525 -13.918 1.00 32.50 C ATOM 112 CE1 HIS A 6 2.640 7.450 -13.020 1.00 5.42 C ATOM 113 NE2 HIS A 6 3.056 6.875 -14.134 1.00 35.12 N ATOM 0 H HIS A 6 1.831 3.138 -9.505 1.00 54.31 H new ATOM 0 HA HIS A 6 0.639 4.248 -11.978 1.00 22.53 H new ATOM 0 HB2 HIS A 6 3.342 4.137 -10.930 1.00 33.41 H new ATOM 0 HB3 HIS A 6 3.256 3.224 -12.423 1.00 33.41 H new ATOM 0 HD1 HIS A 6 2.186 6.677 -11.138 1.00 42.02 H new ATOM 0 HD2 HIS A 6 3.500 4.788 -14.640 1.00 32.50 H new ATOM 0 HE1 HIS A 6 2.451 8.505 -12.886 1.00 5.42 H new ATOM 121 N ARG A 7 1.520 1.168 -11.238 1.00 34.24 N ATOM 122 CA ARG A 7 1.343 -0.229 -11.618 1.00 1.40 C ATOM 123 C ARG A 7 -0.125 -0.636 -11.526 1.00 4.21 C ATOM 124 O ARG A 7 -0.759 -0.940 -12.535 1.00 34.23 O ATOM 125 CB ARG A 7 2.192 -1.134 -10.724 1.00 32.15 C ATOM 126 CG ARG A 7 3.658 -0.739 -10.673 1.00 5.50 C ATOM 127 CD ARG A 7 4.298 -0.795 -12.051 1.00 45.13 C ATOM 128 NE ARG A 7 5.571 -1.511 -12.035 1.00 2.11 N ATOM 129 CZ ARG A 7 6.271 -1.791 -13.129 1.00 32.53 C ATOM 130 NH1 ARG A 7 5.824 -1.418 -14.320 1.00 15.24 N ATOM 131 NH2 ARG A 7 7.421 -2.447 -13.032 1.00 53.45 N ATOM 0 H ARG A 7 1.986 1.305 -10.341 1.00 34.24 H new ATOM 0 HA ARG A 7 1.669 -0.342 -12.652 1.00 1.40 H new ATOM 0 HB2 ARG A 7 1.785 -1.117 -9.713 1.00 32.15 H new ATOM 0 HB3 ARG A 7 2.114 -2.161 -11.082 1.00 32.15 H new ATOM 0 HG2 ARG A 7 3.751 0.269 -10.268 1.00 5.50 H new ATOM 0 HG3 ARG A 7 4.192 -1.405 -9.995 1.00 5.50 H new ATOM 0 HD2 ARG A 7 3.616 -1.283 -12.748 1.00 45.13 H new ATOM 0 HD3 ARG A 7 4.457 0.219 -12.418 1.00 45.13 H new ATOM 0 HE ARG A 7 5.943 -1.813 -11.134 1.00 2.11 H new ATOM 0 HH11 ARG A 7 4.940 -0.915 -14.398 1.00 15.24 H new ATOM 0 HH12 ARG A 7 6.364 -1.634 -15.158 1.00 15.24 H new ATOM 0 HH21 ARG A 7 7.768 -2.736 -12.117 1.00 53.45 H new ATOM 0 HH22 ARG A 7 7.958 -2.662 -13.872 1.00 53.45 H new ATOM 145 N GLY A 8 -0.657 -0.639 -10.308 1.00 33.34 N ATOM 146 CA GLY A 8 -2.045 -1.011 -10.106 1.00 75.20 C ATOM 147 C GLY A 8 -3.000 -0.144 -10.903 1.00 63.11 C ATOM 148 O GLY A 8 -4.145 -0.526 -11.142 1.00 73.31 O ATOM 0 H GLY A 8 -0.152 -0.390 -9.458 1.00 33.34 H new ATOM 0 HA2 GLY A 8 -2.183 -2.054 -10.390 1.00 75.20 H new ATOM 0 HA3 GLY A 8 -2.288 -0.934 -9.046 1.00 75.20 H new ATOM 152 N VAL A 9 -2.528 1.028 -11.315 1.00 1.41 N ATOM 153 CA VAL A 9 -3.347 1.953 -12.089 1.00 73.12 C ATOM 154 C VAL A 9 -3.174 1.720 -13.586 1.00 31.32 C ATOM 155 O VAL A 9 -3.952 2.221 -14.398 1.00 43.44 O ATOM 156 CB VAL A 9 -2.999 3.418 -11.765 1.00 71.14 C ATOM 157 CG1 VAL A 9 -3.916 4.365 -12.524 1.00 13.11 C ATOM 158 CG2 VAL A 9 -3.084 3.667 -10.267 1.00 63.50 C ATOM 0 H VAL A 9 -1.582 1.360 -11.126 1.00 1.41 H new ATOM 0 HA VAL A 9 -4.384 1.764 -11.812 1.00 73.12 H new ATOM 0 HB VAL A 9 -1.974 3.609 -12.084 1.00 71.14 H new ATOM 0 HG11 VAL A 9 -3.655 5.395 -12.283 1.00 13.11 H new ATOM 0 HG12 VAL A 9 -3.800 4.203 -13.596 1.00 13.11 H new ATOM 0 HG13 VAL A 9 -4.951 4.176 -12.238 1.00 13.11 H new ATOM 0 HG21 VAL A 9 -2.835 4.707 -10.056 1.00 63.50 H new ATOM 0 HG22 VAL A 9 -4.096 3.459 -9.920 1.00 63.50 H new ATOM 0 HG23 VAL A 9 -2.382 3.014 -9.749 1.00 63.50 H new ATOM 168 N THR A 10 -2.148 0.954 -13.945 1.00 74.21 N ATOM 169 CA THR A 10 -1.872 0.654 -15.344 1.00 62.22 C ATOM 170 C THR A 10 -3.055 -0.049 -16.000 1.00 62.11 C ATOM 171 O THR A 10 -3.128 -0.152 -17.225 1.00 32.12 O ATOM 172 CB THR A 10 -0.618 -0.229 -15.492 1.00 52.13 C ATOM 173 OG1 THR A 10 -0.049 -0.057 -16.795 1.00 3.43 O ATOM 174 CG2 THR A 10 -0.960 -1.695 -15.273 1.00 3.05 C ATOM 0 H THR A 10 -1.495 0.530 -13.286 1.00 74.21 H new ATOM 0 HA THR A 10 -1.698 1.607 -15.843 1.00 62.22 H new ATOM 0 HB THR A 10 0.106 0.076 -14.736 1.00 52.13 H new ATOM 0 HG1 THR A 10 -0.767 0.015 -17.458 1.00 3.43 H new ATOM 0 HG21 THR A 10 -0.059 -2.299 -15.382 1.00 3.05 H new ATOM 0 HG22 THR A 10 -1.366 -1.828 -14.270 1.00 3.05 H new ATOM 0 HG23 THR A 10 -1.700 -2.010 -16.009 1.00 3.05 H new ATOM 182 N LYS A 11 -3.980 -0.531 -15.178 1.00 35.31 N ATOM 183 CA LYS A 11 -5.163 -1.223 -15.678 1.00 24.44 C ATOM 184 C LYS A 11 -5.865 -0.396 -16.750 1.00 21.25 C ATOM 185 O LYS A 11 -6.315 -0.930 -17.763 1.00 64.45 O ATOM 186 CB LYS A 11 -6.131 -1.517 -14.529 1.00 45.11 C ATOM 187 CG LYS A 11 -7.491 -0.863 -14.698 1.00 40.11 C ATOM 188 CD LYS A 11 -8.425 -1.215 -13.552 1.00 50.24 C ATOM 189 CE LYS A 11 -9.680 -0.356 -13.573 1.00 10.35 C ATOM 190 NZ LYS A 11 -10.675 -0.804 -12.559 1.00 52.24 N ATOM 0 H LYS A 11 -3.934 -0.456 -14.162 1.00 35.31 H new ATOM 0 HA LYS A 11 -4.841 -2.164 -16.124 1.00 24.44 H new ATOM 0 HB2 LYS A 11 -6.264 -2.596 -14.444 1.00 45.11 H new ATOM 0 HB3 LYS A 11 -5.687 -1.176 -13.594 1.00 45.11 H new ATOM 0 HG2 LYS A 11 -7.371 0.219 -14.752 1.00 40.11 H new ATOM 0 HG3 LYS A 11 -7.935 -1.182 -15.641 1.00 40.11 H new ATOM 0 HD2 LYS A 11 -8.702 -2.267 -13.617 1.00 50.24 H new ATOM 0 HD3 LYS A 11 -7.906 -1.080 -12.603 1.00 50.24 H new ATOM 0 HE2 LYS A 11 -9.412 0.684 -13.384 1.00 10.35 H new ATOM 0 HE3 LYS A 11 -10.130 -0.394 -14.565 1.00 10.35 H new ATOM 0 HZ1 LYS A 11 -11.516 -0.194 -12.605 1.00 52.24 H new ATOM 0 HZ2 LYS A 11 -10.950 -1.788 -12.754 1.00 52.24 H new ATOM 0 HZ3 LYS A 11 -10.255 -0.744 -11.610 1.00 52.24 H new ATOM 204 N ARG A 12 -5.954 0.910 -16.519 1.00 72.40 N ATOM 205 CA ARG A 12 -6.601 1.810 -17.465 1.00 75.05 C ATOM 206 C ARG A 12 -5.633 2.226 -18.569 1.00 74.02 C ATOM 207 O ARG A 12 -6.049 2.692 -19.630 1.00 71.00 O ATOM 208 CB ARG A 12 -7.130 3.050 -16.742 1.00 75.13 C ATOM 209 CG ARG A 12 -6.146 3.640 -15.746 1.00 11.12 C ATOM 210 CD ARG A 12 -6.107 5.158 -15.834 1.00 21.33 C ATOM 211 NE ARG A 12 -7.436 5.748 -15.699 1.00 41.34 N ATOM 212 CZ ARG A 12 -7.726 6.995 -16.055 1.00 65.25 C ATOM 213 NH1 ARG A 12 -6.785 7.778 -16.565 1.00 63.10 N ATOM 214 NH2 ARG A 12 -8.959 7.460 -15.903 1.00 3.35 N ATOM 0 H ARG A 12 -5.586 1.368 -15.685 1.00 72.40 H new ATOM 0 HA ARG A 12 -7.437 1.279 -17.920 1.00 75.05 H new ATOM 0 HB2 ARG A 12 -7.386 3.810 -17.481 1.00 75.13 H new ATOM 0 HB3 ARG A 12 -8.051 2.791 -16.220 1.00 75.13 H new ATOM 0 HG2 ARG A 12 -6.425 3.340 -14.736 1.00 11.12 H new ATOM 0 HG3 ARG A 12 -5.151 3.238 -15.934 1.00 11.12 H new ATOM 0 HD2 ARG A 12 -5.455 5.550 -15.053 1.00 21.33 H new ATOM 0 HD3 ARG A 12 -5.674 5.455 -16.789 1.00 21.33 H new ATOM 0 HE ARG A 12 -8.182 5.172 -15.310 1.00 41.34 H new ATOM 0 HH11 ARG A 12 -5.836 7.423 -16.685 1.00 63.10 H new ATOM 0 HH12 ARG A 12 -7.010 8.735 -16.838 1.00 63.10 H new ATOM 0 HH21 ARG A 12 -9.686 6.860 -15.512 1.00 3.35 H new ATOM 0 HH22 ARG A 12 -9.180 8.417 -16.177 1.00 3.35 H new ATOM 228 N SER A 13 -4.341 2.055 -18.311 1.00 62.42 N ATOM 229 CA SER A 13 -3.313 2.416 -19.281 1.00 13.23 C ATOM 230 C SER A 13 -3.057 1.269 -20.253 1.00 43.25 C ATOM 231 O SER A 13 -2.489 1.467 -21.328 1.00 64.45 O ATOM 232 CB SER A 13 -2.015 2.792 -18.564 1.00 32.14 C ATOM 233 OG SER A 13 -1.737 4.174 -18.704 1.00 3.30 O ATOM 0 H SER A 13 -3.980 1.669 -17.439 1.00 62.42 H new ATOM 0 HA SER A 13 -3.669 3.277 -19.848 1.00 13.23 H new ATOM 0 HB2 SER A 13 -2.094 2.539 -17.507 1.00 32.14 H new ATOM 0 HB3 SER A 13 -1.189 2.209 -18.971 1.00 32.14 H new ATOM 0 HG SER A 13 -0.904 4.389 -18.236 1.00 3.30 H new ATOM 239 N LEU A 14 -3.479 0.070 -19.869 1.00 20.04 N ATOM 240 CA LEU A 14 -3.296 -1.111 -20.706 1.00 3.43 C ATOM 241 C LEU A 14 -4.577 -1.445 -21.463 1.00 63.31 C ATOM 242 O LEU A 14 -4.533 -1.965 -22.578 1.00 63.01 O ATOM 243 CB LEU A 14 -2.868 -2.305 -19.851 1.00 15.13 C ATOM 244 CG LEU A 14 -3.870 -2.764 -18.790 1.00 52.05 C ATOM 245 CD1 LEU A 14 -4.844 -3.774 -19.378 1.00 24.13 C ATOM 246 CD2 LEU A 14 -3.144 -3.355 -17.591 1.00 61.31 C ATOM 0 H LEU A 14 -3.951 -0.111 -18.983 1.00 20.04 H new ATOM 0 HA LEU A 14 -2.513 -0.894 -21.433 1.00 3.43 H new ATOM 0 HB2 LEU A 14 -2.660 -3.145 -20.514 1.00 15.13 H new ATOM 0 HB3 LEU A 14 -1.932 -2.053 -19.353 1.00 15.13 H new ATOM 0 HG LEU A 14 -4.437 -1.896 -18.453 1.00 52.05 H new ATOM 0 HD11 LEU A 14 -5.549 -4.089 -18.609 1.00 24.13 H new ATOM 0 HD12 LEU A 14 -5.388 -3.316 -20.204 1.00 24.13 H new ATOM 0 HD13 LEU A 14 -4.293 -4.641 -19.743 1.00 24.13 H new ATOM 0 HD21 LEU A 14 -3.873 -3.676 -16.847 1.00 61.31 H new ATOM 0 HD22 LEU A 14 -2.551 -4.211 -17.911 1.00 61.31 H new ATOM 0 HD23 LEU A 14 -2.488 -2.601 -17.155 1.00 61.31 H new ATOM 258 N SER A 15 -5.717 -1.142 -20.851 1.00 3.23 N ATOM 259 CA SER A 15 -7.011 -1.412 -21.466 1.00 43.24 C ATOM 260 C SER A 15 -6.912 -1.349 -22.988 1.00 11.04 C ATOM 261 O SER A 15 -7.202 -2.314 -23.694 1.00 61.54 O ATOM 262 CB SER A 15 -8.055 -0.410 -20.970 1.00 5.42 C ATOM 263 OG SER A 15 -7.475 0.536 -20.088 1.00 23.23 O ATOM 0 H SER A 15 -5.771 -0.709 -19.929 1.00 3.23 H new ATOM 0 HA SER A 15 -7.319 -2.418 -21.180 1.00 43.24 H new ATOM 0 HB2 SER A 15 -8.501 0.106 -21.820 1.00 5.42 H new ATOM 0 HB3 SER A 15 -8.860 -0.940 -20.461 1.00 5.42 H new ATOM 0 HG SER A 15 -8.092 1.287 -19.962 1.00 23.23 H new ATOM 269 N PRO A 16 -6.493 -0.185 -23.505 1.00 0.41 N ATOM 270 CA PRO A 16 -6.346 0.034 -24.947 1.00 25.50 C ATOM 271 C PRO A 16 -5.184 -0.759 -25.537 1.00 74.24 C ATOM 272 O PRO A 16 -4.274 -0.190 -26.141 1.00 74.12 O ATOM 273 CB PRO A 16 -6.075 1.537 -25.053 1.00 34.54 C ATOM 274 CG PRO A 16 -5.482 1.908 -23.738 1.00 0.14 C ATOM 275 CD PRO A 16 -6.130 1.009 -22.722 1.00 32.52 C ATOM 0 HA PRO A 16 -7.226 -0.294 -25.501 1.00 25.50 H new ATOM 0 HB2 PRO A 16 -5.391 1.759 -25.872 1.00 34.54 H new ATOM 0 HB3 PRO A 16 -6.993 2.092 -25.244 1.00 34.54 H new ATOM 0 HG2 PRO A 16 -4.401 1.772 -23.746 1.00 0.14 H new ATOM 0 HG3 PRO A 16 -5.670 2.957 -23.507 1.00 0.14 H new ATOM 0 HD2 PRO A 16 -5.447 0.764 -21.909 1.00 32.52 H new ATOM 0 HD3 PRO A 16 -7.006 1.476 -22.273 1.00 32.52 H new ATOM 283 N HIS A 17 -5.222 -2.076 -25.360 1.00 21.01 N ATOM 284 CA HIS A 17 -4.172 -2.947 -25.877 1.00 34.34 C ATOM 285 C HIS A 17 -4.765 -4.233 -26.447 1.00 10.53 C ATOM 286 O HIS A 17 -5.978 -4.343 -26.624 1.00 13.33 O ATOM 287 CB HIS A 17 -3.168 -3.281 -24.773 1.00 41.32 C ATOM 288 CG HIS A 17 -3.660 -4.315 -23.808 1.00 2.32 C ATOM 289 ND1 HIS A 17 -2.817 -5.155 -23.111 1.00 74.10 N ATOM 290 CD2 HIS A 17 -4.916 -4.640 -23.423 1.00 71.33 C ATOM 291 CE1 HIS A 17 -3.534 -5.954 -22.341 1.00 73.11 C ATOM 292 NE2 HIS A 17 -4.811 -5.662 -22.512 1.00 10.14 N ATOM 0 H HIS A 17 -5.968 -2.563 -24.863 1.00 21.01 H new ATOM 0 HA HIS A 17 -3.657 -2.418 -26.679 1.00 34.34 H new ATOM 0 HB2 HIS A 17 -2.243 -3.633 -25.229 1.00 41.32 H new ATOM 0 HB3 HIS A 17 -2.927 -2.370 -24.225 1.00 41.32 H new ATOM 0 HD1 HIS A 17 -1.799 -5.159 -23.179 1.00 74.10 H new ATOM 0 HD2 HIS A 17 -5.831 -4.181 -23.768 1.00 71.33 H new ATOM 0 HE1 HIS A 17 -3.143 -6.716 -21.684 1.00 73.11 H new ATOM 300 N ARG A 18 -3.901 -5.201 -26.733 1.00 1.14 N ATOM 301 CA ARG A 18 -4.339 -6.477 -27.284 1.00 62.25 C ATOM 302 C ARG A 18 -5.512 -7.040 -26.488 1.00 32.12 C ATOM 303 O ARG A 18 -5.356 -7.536 -25.372 1.00 3.23 O ATOM 304 CB ARG A 18 -3.183 -7.479 -27.287 1.00 60.44 C ATOM 305 CG ARG A 18 -2.417 -7.522 -28.600 1.00 32.14 C ATOM 306 CD ARG A 18 -0.954 -7.872 -28.379 1.00 43.44 C ATOM 307 NE ARG A 18 -0.334 -8.417 -29.584 1.00 41.11 N ATOM 308 CZ ARG A 18 0.807 -9.097 -29.580 1.00 70.31 C ATOM 309 NH1 ARG A 18 1.449 -9.315 -28.441 1.00 32.14 N ATOM 310 NH2 ARG A 18 1.308 -9.562 -30.718 1.00 12.13 N ATOM 0 H ARG A 18 -2.894 -5.126 -26.592 1.00 1.14 H new ATOM 0 HA ARG A 18 -4.667 -6.307 -28.310 1.00 62.25 H new ATOM 0 HB2 ARG A 18 -2.493 -7.227 -26.482 1.00 60.44 H new ATOM 0 HB3 ARG A 18 -3.575 -8.473 -27.072 1.00 60.44 H new ATOM 0 HG2 ARG A 18 -2.872 -8.257 -29.264 1.00 32.14 H new ATOM 0 HG3 ARG A 18 -2.490 -6.555 -29.097 1.00 32.14 H new ATOM 0 HD2 ARG A 18 -0.412 -6.981 -28.064 1.00 43.44 H new ATOM 0 HD3 ARG A 18 -0.873 -8.598 -27.570 1.00 43.44 H new ATOM 0 HE ARG A 18 -0.803 -8.267 -30.477 1.00 41.11 H new ATOM 0 HH11 ARG A 18 1.067 -8.960 -27.564 1.00 32.14 H new ATOM 0 HH12 ARG A 18 2.325 -9.838 -28.441 1.00 32.14 H new ATOM 0 HH21 ARG A 18 0.817 -9.397 -31.597 1.00 12.13 H new ATOM 0 HH22 ARG A 18 2.184 -10.084 -30.714 1.00 12.13 H new ATOM 324 N PRO A 19 -6.717 -6.962 -27.073 1.00 23.22 N ATOM 325 CA PRO A 19 -7.940 -7.459 -26.436 1.00 1.35 C ATOM 326 C PRO A 19 -7.972 -8.981 -26.349 1.00 3.21 C ATOM 327 O PRO A 19 -8.913 -9.562 -25.808 1.00 51.54 O ATOM 328 CB PRO A 19 -9.051 -6.952 -27.358 1.00 73.32 C ATOM 329 CG PRO A 19 -8.396 -6.791 -28.687 1.00 15.44 C ATOM 330 CD PRO A 19 -6.977 -6.384 -28.402 1.00 11.02 C ATOM 0 HA PRO A 19 -8.032 -7.115 -25.406 1.00 1.35 H new ATOM 0 HB2 PRO A 19 -9.878 -7.660 -27.407 1.00 73.32 H new ATOM 0 HB3 PRO A 19 -9.461 -6.007 -27.002 1.00 73.32 H new ATOM 0 HG2 PRO A 19 -8.429 -7.722 -29.254 1.00 15.44 H new ATOM 0 HG3 PRO A 19 -8.906 -6.036 -29.285 1.00 15.44 H new ATOM 0 HD2 PRO A 19 -6.289 -6.774 -29.152 1.00 11.02 H new ATOM 0 HD3 PRO A 19 -6.863 -5.300 -28.398 1.00 11.02 H new ATOM 338 N ARG A 20 -6.937 -9.621 -26.884 1.00 73.10 N ATOM 339 CA ARG A 20 -6.848 -11.076 -26.867 1.00 61.14 C ATOM 340 C ARG A 20 -6.837 -11.604 -25.436 1.00 13.12 C ATOM 341 O ARG A 20 -7.787 -12.253 -24.995 1.00 45.10 O ATOM 342 CB ARG A 20 -5.589 -11.539 -27.602 1.00 63.34 C ATOM 343 CG ARG A 20 -5.125 -10.576 -28.682 1.00 43.34 C ATOM 344 CD ARG A 20 -4.190 -11.255 -29.671 1.00 4.03 C ATOM 345 NE ARG A 20 -4.355 -10.737 -31.026 1.00 15.30 N ATOM 346 CZ ARG A 20 -3.647 -11.161 -32.067 1.00 12.23 C ATOM 347 NH1 ARG A 20 -2.730 -12.105 -31.908 1.00 71.02 N ATOM 348 NH2 ARG A 20 -3.856 -10.640 -33.269 1.00 71.33 N ATOM 0 H ARG A 20 -6.149 -9.155 -27.334 1.00 73.10 H new ATOM 0 HA ARG A 20 -7.726 -11.474 -27.376 1.00 61.14 H new ATOM 0 HB2 ARG A 20 -4.785 -11.674 -26.878 1.00 63.34 H new ATOM 0 HB3 ARG A 20 -5.779 -12.513 -28.053 1.00 63.34 H new ATOM 0 HG2 ARG A 20 -5.990 -10.178 -29.212 1.00 43.34 H new ATOM 0 HG3 ARG A 20 -4.616 -9.729 -28.222 1.00 43.34 H new ATOM 0 HD2 ARG A 20 -3.158 -11.111 -29.351 1.00 4.03 H new ATOM 0 HD3 ARG A 20 -4.378 -12.329 -29.668 1.00 4.03 H new ATOM 0 HE ARG A 20 -5.052 -10.009 -31.182 1.00 15.30 H new ATOM 0 HH11 ARG A 20 -2.567 -12.507 -30.985 1.00 71.02 H new ATOM 0 HH12 ARG A 20 -2.188 -12.429 -32.709 1.00 71.02 H new ATOM 0 HH21 ARG A 20 -4.561 -9.913 -33.394 1.00 71.33 H new ATOM 0 HH22 ARG A 20 -3.312 -10.966 -34.068 1.00 71.33 H new ATOM 362 N HIS A 21 -5.757 -11.321 -24.714 1.00 71.53 N ATOM 363 CA HIS A 21 -5.623 -11.768 -23.332 1.00 43.42 C ATOM 364 C HIS A 21 -6.268 -10.771 -22.374 1.00 51.33 C ATOM 365 O HIS A 21 -6.482 -11.073 -21.200 1.00 54.44 O ATOM 366 CB HIS A 21 -4.148 -11.954 -22.975 1.00 43.12 C ATOM 367 CG HIS A 21 -3.356 -10.683 -23.019 1.00 62.41 C ATOM 368 ND1 HIS A 21 -2.171 -10.511 -22.335 1.00 13.14 N ATOM 369 CD2 HIS A 21 -3.584 -9.520 -23.673 1.00 21.24 C ATOM 370 CE1 HIS A 21 -1.706 -9.296 -22.564 1.00 1.13 C ATOM 371 NE2 HIS A 21 -2.544 -8.674 -23.373 1.00 74.31 N ATOM 0 H HIS A 21 -4.963 -10.785 -25.063 1.00 71.53 H new ATOM 0 HA HIS A 21 -6.137 -12.724 -23.234 1.00 43.42 H new ATOM 0 HB2 HIS A 21 -4.076 -12.383 -21.976 1.00 43.12 H new ATOM 0 HB3 HIS A 21 -3.704 -12.673 -23.663 1.00 43.12 H new ATOM 0 HD1 HIS A 21 -1.724 -11.212 -21.745 1.00 13.14 H new ATOM 0 HD2 HIS A 21 -4.426 -9.298 -24.312 1.00 21.24 H new ATOM 0 HE1 HIS A 21 -0.795 -8.882 -22.158 1.00 1.13 H new ATOM 379 N SER A 22 -6.575 -9.582 -22.883 1.00 41.24 N ATOM 380 CA SER A 22 -7.191 -8.539 -22.072 1.00 15.11 C ATOM 381 C SER A 22 -8.393 -9.085 -21.306 1.00 63.23 C ATOM 382 O SER A 22 -8.772 -8.553 -20.263 1.00 24.43 O ATOM 383 CB SER A 22 -7.625 -7.366 -22.954 1.00 22.30 C ATOM 384 OG SER A 22 -7.531 -6.139 -22.252 1.00 51.44 O ATOM 0 H SER A 22 -6.407 -9.317 -23.854 1.00 41.24 H new ATOM 0 HA SER A 22 -6.451 -8.189 -21.352 1.00 15.11 H new ATOM 0 HB2 SER A 22 -7.000 -7.327 -23.846 1.00 22.30 H new ATOM 0 HB3 SER A 22 -8.651 -7.519 -23.290 1.00 22.30 H new ATOM 0 HG SER A 22 -6.593 -5.959 -22.031 1.00 51.44 H new ATOM 390 N ARG A 23 -8.987 -10.151 -21.833 1.00 54.42 N ATOM 391 CA ARG A 23 -10.146 -10.769 -21.201 1.00 75.21 C ATOM 392 C ARG A 23 -9.757 -11.436 -19.885 1.00 62.12 C ATOM 393 O ARG A 23 -10.568 -11.537 -18.964 1.00 10.13 O ATOM 394 CB ARG A 23 -10.777 -11.799 -22.140 1.00 60.22 C ATOM 395 CG ARG A 23 -11.405 -11.187 -23.382 1.00 20.52 C ATOM 396 CD ARG A 23 -12.688 -11.906 -23.769 1.00 63.52 C ATOM 397 NE ARG A 23 -12.432 -13.262 -24.249 1.00 41.12 N ATOM 398 CZ ARG A 23 -13.345 -14.011 -24.856 1.00 74.22 C ATOM 399 NH1 ARG A 23 -14.568 -13.539 -25.057 1.00 30.23 N ATOM 400 NH2 ARG A 23 -13.036 -15.235 -25.265 1.00 34.34 N ATOM 0 H ARG A 23 -8.685 -10.604 -22.695 1.00 54.42 H new ATOM 0 HA ARG A 23 -10.874 -9.986 -20.990 1.00 75.21 H new ATOM 0 HB2 ARG A 23 -10.014 -12.516 -22.444 1.00 60.22 H new ATOM 0 HB3 ARG A 23 -11.539 -12.356 -21.595 1.00 60.22 H new ATOM 0 HG2 ARG A 23 -11.617 -10.133 -23.202 1.00 20.52 H new ATOM 0 HG3 ARG A 23 -10.697 -11.233 -24.209 1.00 20.52 H new ATOM 0 HD2 ARG A 23 -13.355 -11.946 -22.908 1.00 63.52 H new ATOM 0 HD3 ARG A 23 -13.202 -11.338 -24.544 1.00 63.52 H new ATOM 0 HE ARG A 23 -11.501 -13.655 -24.110 1.00 41.12 H new ATOM 0 HH11 ARG A 23 -14.809 -12.598 -24.745 1.00 30.23 H new ATOM 0 HH12 ARG A 23 -15.267 -14.117 -25.524 1.00 30.23 H new ATOM 0 HH21 ARG A 23 -12.096 -15.601 -25.113 1.00 34.34 H new ATOM 0 HH22 ARG A 23 -13.738 -15.809 -25.731 1.00 34.34 H new ATOM 414 N LEU A 24 -8.511 -11.890 -19.804 1.00 71.44 N ATOM 415 CA LEU A 24 -8.013 -12.548 -18.601 1.00 72.54 C ATOM 416 C LEU A 24 -7.224 -11.573 -17.734 1.00 63.13 C ATOM 417 O LEU A 24 -6.931 -11.857 -16.573 1.00 75.52 O ATOM 418 CB LEU A 24 -7.134 -13.742 -18.976 1.00 63.54 C ATOM 419 CG LEU A 24 -7.419 -14.386 -20.334 1.00 31.44 C ATOM 420 CD1 LEU A 24 -6.246 -15.248 -20.773 1.00 23.42 C ATOM 421 CD2 LEU A 24 -8.697 -15.211 -20.274 1.00 65.34 C ATOM 0 H LEU A 24 -7.827 -11.815 -20.557 1.00 71.44 H new ATOM 0 HA LEU A 24 -8.870 -12.902 -18.029 1.00 72.54 H new ATOM 0 HB2 LEU A 24 -6.093 -13.420 -18.961 1.00 63.54 H new ATOM 0 HB3 LEU A 24 -7.243 -14.504 -18.205 1.00 63.54 H new ATOM 0 HG LEU A 24 -7.555 -13.593 -21.070 1.00 31.44 H new ATOM 0 HD11 LEU A 24 -6.467 -15.698 -21.741 1.00 23.42 H new ATOM 0 HD12 LEU A 24 -5.352 -14.631 -20.856 1.00 23.42 H new ATOM 0 HD13 LEU A 24 -6.077 -16.035 -20.038 1.00 23.42 H new ATOM 0 HD21 LEU A 24 -8.885 -15.662 -21.248 1.00 65.34 H new ATOM 0 HD22 LEU A 24 -8.589 -15.996 -19.526 1.00 65.34 H new ATOM 0 HD23 LEU A 24 -9.534 -14.566 -20.005 1.00 65.34 H new ATOM 433 N GLN A 25 -6.884 -10.422 -18.306 1.00 62.41 N ATOM 434 CA GLN A 25 -6.130 -9.405 -17.584 1.00 44.31 C ATOM 435 C GLN A 25 -7.067 -8.423 -16.890 1.00 12.44 C ATOM 436 O GLN A 25 -6.779 -7.944 -15.792 1.00 62.25 O ATOM 437 CB GLN A 25 -5.202 -8.653 -18.540 1.00 61.04 C ATOM 438 CG GLN A 25 -5.380 -7.144 -18.500 1.00 4.23 C ATOM 439 CD GLN A 25 -4.870 -6.531 -17.210 1.00 51.21 C ATOM 440 OE1 GLN A 25 -3.797 -6.886 -16.722 1.00 42.31 O ATOM 441 NE2 GLN A 25 -5.639 -5.604 -16.650 1.00 73.44 N ATOM 0 H GLN A 25 -7.119 -10.171 -19.266 1.00 62.41 H new ATOM 0 HA GLN A 25 -5.530 -9.905 -16.824 1.00 44.31 H new ATOM 0 HB2 GLN A 25 -4.168 -8.895 -18.295 1.00 61.04 H new ATOM 0 HB3 GLN A 25 -5.379 -9.004 -19.556 1.00 61.04 H new ATOM 0 HG2 GLN A 25 -4.853 -6.697 -19.343 1.00 4.23 H new ATOM 0 HG3 GLN A 25 -6.436 -6.903 -18.620 1.00 4.23 H new ATOM 0 HE21 GLN A 25 -6.521 -5.340 -17.089 1.00 73.44 H new ATOM 0 HE22 GLN A 25 -5.347 -5.156 -15.781 1.00 73.44 H new ATOM 450 N ARG A 26 -8.190 -8.126 -17.536 1.00 30.21 N ATOM 451 CA ARG A 26 -9.169 -7.200 -16.981 1.00 13.22 C ATOM 452 C ARG A 26 -9.477 -7.541 -15.526 1.00 31.32 C ATOM 453 O ARG A 26 -9.328 -8.688 -15.102 1.00 54.34 O ATOM 454 CB ARG A 26 -10.457 -7.230 -17.806 1.00 61.23 C ATOM 455 CG ARG A 26 -11.518 -8.163 -17.246 1.00 1.15 C ATOM 456 CD ARG A 26 -12.438 -7.440 -16.275 1.00 13.04 C ATOM 457 NE ARG A 26 -13.694 -7.042 -16.904 1.00 53.24 N ATOM 458 CZ ARG A 26 -14.569 -6.216 -16.341 1.00 75.24 C ATOM 459 NH1 ARG A 26 -14.326 -5.704 -15.143 1.00 12.30 N ATOM 460 NH2 ARG A 26 -15.691 -5.901 -16.978 1.00 25.15 N ATOM 0 H ARG A 26 -8.444 -8.514 -18.445 1.00 30.21 H new ATOM 0 HA ARG A 26 -8.744 -6.197 -17.019 1.00 13.22 H new ATOM 0 HB2 ARG A 26 -10.866 -6.221 -17.862 1.00 61.23 H new ATOM 0 HB3 ARG A 26 -10.219 -7.535 -18.825 1.00 61.23 H new ATOM 0 HG2 ARG A 26 -12.106 -8.580 -18.064 1.00 1.15 H new ATOM 0 HG3 ARG A 26 -11.038 -9.000 -16.739 1.00 1.15 H new ATOM 0 HD2 ARG A 26 -12.648 -8.088 -15.424 1.00 13.04 H new ATOM 0 HD3 ARG A 26 -11.932 -6.557 -15.886 1.00 13.04 H new ATOM 0 HE ARG A 26 -13.912 -7.419 -17.826 1.00 53.24 H new ATOM 0 HH11 ARG A 26 -13.465 -5.944 -14.651 1.00 12.30 H new ATOM 0 HH12 ARG A 26 -15.000 -5.070 -14.713 1.00 12.30 H new ATOM 0 HH21 ARG A 26 -15.881 -6.293 -17.900 1.00 25.15 H new ATOM 0 HH22 ARG A 26 -16.362 -5.267 -16.545 1.00 25.15 H new TER 474 ARG A 26