USER MOD reduce.3.24.130724 H: found=0, std=0, add=240, rem=0, adj=9 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= -1.81 K(o=-2.9,f=-6.5!) USER MOD Set 1.2: A 21 HIS : no HE2:sc= -2.4 X(o=-2.9,f=-3.4) USER MOD Set 1.3: A 22 SER OG : rot 57:sc= 1.29 USER MOD Single : A 1 TYR N :NH3+ -166:sc= -0.0394 (180deg=-0.244) 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 3 HIS : no HD1:sc= -0.587 X(o=-0.59,f=-0.88) USER MOD Single : A 6 HIS : no HD1:sc= -0.0581 X(o=-0.058,f=0) USER MOD Single : A 10 THR OG1 : rot -24:sc= 0.0988 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 -144:sc= -0.801 USER MOD Single : A 25 GLN : amide:sc= -2.74! C(o=-2.7!,f=-2.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 2.750 -1.215 -2.450 1.00 33.52 N ATOM 2 CA TYR A 1 1.632 -0.397 -1.997 1.00 14.33 C ATOM 3 C TYR A 1 1.608 0.944 -2.725 1.00 31.14 C ATOM 4 O TYR A 1 0.543 1.506 -2.979 1.00 55.31 O ATOM 5 CB TYR A 1 1.718 -0.168 -0.487 1.00 24.33 C ATOM 6 CG TYR A 1 0.707 -0.965 0.305 1.00 34.24 C ATOM 7 CD1 TYR A 1 1.067 -2.149 0.938 1.00 0.42 C ATOM 8 CD2 TYR A 1 -0.610 -0.536 0.420 1.00 4.42 C ATOM 9 CE1 TYR A 1 0.146 -2.880 1.662 1.00 31.55 C ATOM 10 CE2 TYR A 1 -1.537 -1.260 1.144 1.00 61.24 C ATOM 11 CZ TYR A 1 -1.155 -2.432 1.763 1.00 45.14 C ATOM 12 OH TYR A 1 -2.076 -3.157 2.483 1.00 63.30 O ATOM 0 H1 TYR A 1 2.616 -2.195 -2.128 1.00 33.52 H new ATOM 0 H2 TYR A 1 2.796 -1.195 -3.489 1.00 33.52 H new ATOM 0 H3 TYR A 1 3.637 -0.840 -2.057 1.00 33.52 H new ATOM 0 HA TYR A 1 0.709 -0.931 -2.225 1.00 14.33 H new ATOM 0 HB2 TYR A 1 2.720 -0.427 -0.145 1.00 24.33 H new ATOM 0 HB3 TYR A 1 1.575 0.893 -0.280 1.00 24.33 H new ATOM 0 HD1 TYR A 1 2.084 -2.503 0.862 1.00 0.42 H new ATOM 0 HD2 TYR A 1 -0.914 0.380 -0.065 1.00 4.42 H new ATOM 0 HE1 TYR A 1 0.443 -3.798 2.147 1.00 31.55 H new ATOM 0 HE2 TYR A 1 -2.556 -0.910 1.225 1.00 61.24 H new ATOM 0 HH TYR A 1 -2.944 -2.703 2.455 1.00 63.30 H new ATOM 22 N TYR A 2 2.790 1.450 -3.057 1.00 61.45 N ATOM 23 CA TYR A 2 2.907 2.725 -3.755 1.00 21.23 C ATOM 24 C TYR A 2 3.138 2.510 -5.247 1.00 54.45 C ATOM 25 O TYR A 2 2.624 3.258 -6.081 1.00 22.13 O ATOM 26 CB TYR A 2 4.052 3.550 -3.164 1.00 34.11 C ATOM 27 CG TYR A 2 4.994 2.745 -2.298 1.00 63.12 C ATOM 28 CD1 TYR A 2 4.926 2.814 -0.912 1.00 52.21 C ATOM 29 CD2 TYR A 2 5.954 1.916 -2.866 1.00 11.11 C ATOM 30 CE1 TYR A 2 5.785 2.081 -0.117 1.00 4.21 C ATOM 31 CE2 TYR A 2 6.817 1.178 -2.079 1.00 14.33 C ATOM 32 CZ TYR A 2 6.729 1.264 -0.705 1.00 14.41 C ATOM 33 OH TYR A 2 7.587 0.532 0.083 1.00 41.22 O ATOM 0 H TYR A 2 3.681 0.997 -2.854 1.00 61.45 H new ATOM 0 HA TYR A 2 1.971 3.269 -3.625 1.00 21.23 H new ATOM 0 HB2 TYR A 2 4.618 4.005 -3.977 1.00 34.11 H new ATOM 0 HB3 TYR A 2 3.634 4.364 -2.572 1.00 34.11 H new ATOM 0 HD1 TYR A 2 4.188 3.452 -0.448 1.00 52.21 H new ATOM 0 HD2 TYR A 2 6.027 1.847 -3.941 1.00 11.11 H new ATOM 0 HE1 TYR A 2 5.718 2.147 0.959 1.00 4.21 H new ATOM 0 HE2 TYR A 2 7.556 0.537 -2.537 1.00 14.33 H new ATOM 0 HH TYR A 2 8.188 0.009 -0.487 1.00 41.22 H new ATOM 43 N HIS A 3 3.913 1.483 -5.578 1.00 65.02 N ATOM 44 CA HIS A 3 4.212 1.168 -6.971 1.00 22.43 C ATOM 45 C HIS A 3 2.930 1.070 -7.793 1.00 5.43 C ATOM 46 O HIS A 3 2.956 1.191 -9.018 1.00 31.23 O ATOM 47 CB HIS A 3 4.992 -0.145 -7.063 1.00 14.54 C ATOM 48 CG HIS A 3 5.741 -0.307 -8.349 1.00 3.01 C ATOM 49 ND1 HIS A 3 6.041 0.749 -9.184 1.00 23.33 N ATOM 50 CD2 HIS A 3 6.254 -1.411 -8.941 1.00 41.35 C ATOM 51 CE1 HIS A 3 6.704 0.301 -10.235 1.00 5.31 C ATOM 52 NE2 HIS A 3 6.847 -1.006 -10.112 1.00 23.10 N ATOM 0 H HIS A 3 4.346 0.854 -4.901 1.00 65.02 H new ATOM 0 HA HIS A 3 4.823 1.974 -7.377 1.00 22.43 H new ATOM 0 HB2 HIS A 3 5.696 -0.199 -6.233 1.00 14.54 H new ATOM 0 HB3 HIS A 3 4.299 -0.979 -6.948 1.00 14.54 H new ATOM 0 HD2 HIS A 3 6.206 -2.422 -8.563 1.00 41.35 H new ATOM 0 HE1 HIS A 3 7.067 0.902 -11.056 1.00 5.31 H new ATOM 0 HE2 HIS A 3 7.321 -1.616 -10.778 1.00 23.10 H new ATOM 60 N PHE A 4 1.811 0.851 -7.111 1.00 22.02 N ATOM 61 CA PHE A 4 0.520 0.736 -7.778 1.00 33.30 C ATOM 62 C PHE A 4 0.181 2.018 -8.533 1.00 21.21 C ATOM 63 O PHE A 4 -0.727 2.040 -9.364 1.00 64.21 O ATOM 64 CB PHE A 4 -0.579 0.425 -6.759 1.00 43.20 C ATOM 65 CG PHE A 4 -0.748 -1.042 -6.489 1.00 30.55 C ATOM 66 CD1 PHE A 4 -2.012 -1.605 -6.413 1.00 21.25 C ATOM 67 CD2 PHE A 4 0.357 -1.859 -6.310 1.00 32.33 C ATOM 68 CE1 PHE A 4 -2.171 -2.956 -6.164 1.00 52.51 C ATOM 69 CE2 PHE A 4 0.204 -3.210 -6.062 1.00 33.35 C ATOM 70 CZ PHE A 4 -1.062 -3.759 -5.987 1.00 42.24 C ATOM 0 H PHE A 4 1.772 0.750 -6.097 1.00 22.02 H new ATOM 0 HA PHE A 4 0.582 -0.082 -8.496 1.00 33.30 H new ATOM 0 HB2 PHE A 4 -0.350 0.935 -5.823 1.00 43.20 H new ATOM 0 HB3 PHE A 4 -1.524 0.831 -7.120 1.00 43.20 H new ATOM 0 HD1 PHE A 4 -2.883 -0.981 -6.550 1.00 21.25 H new ATOM 0 HD2 PHE A 4 1.349 -1.435 -6.365 1.00 32.33 H new ATOM 0 HE1 PHE A 4 -3.162 -3.382 -6.108 1.00 52.51 H new ATOM 0 HE2 PHE A 4 1.073 -3.836 -5.927 1.00 33.35 H new ATOM 0 HZ PHE A 4 -1.184 -4.814 -5.790 1.00 42.24 H new ATOM 80 N TRP A 5 0.917 3.083 -8.237 1.00 14.15 N ATOM 81 CA TRP A 5 0.694 4.370 -8.886 1.00 65.24 C ATOM 82 C TRP A 5 1.102 4.316 -10.355 1.00 32.43 C ATOM 83 O TRP A 5 0.469 4.939 -11.208 1.00 5.32 O ATOM 84 CB TRP A 5 1.478 5.469 -8.167 1.00 54.53 C ATOM 85 CG TRP A 5 2.949 5.431 -8.448 1.00 24.24 C ATOM 86 CD1 TRP A 5 3.759 4.331 -8.425 1.00 4.41 C ATOM 87 CD2 TRP A 5 3.786 6.541 -8.791 1.00 31.14 C ATOM 88 NE1 TRP A 5 5.049 4.691 -8.733 1.00 42.41 N ATOM 89 CE2 TRP A 5 5.092 6.041 -8.963 1.00 14.25 C ATOM 90 CE3 TRP A 5 3.559 7.908 -8.971 1.00 72.12 C ATOM 91 CZ2 TRP A 5 6.163 6.862 -9.305 1.00 23.43 C ATOM 92 CZ3 TRP A 5 4.624 8.721 -9.310 1.00 75.25 C ATOM 93 CH2 TRP A 5 5.912 8.196 -9.475 1.00 62.12 C ATOM 0 H TRP A 5 1.673 3.081 -7.552 1.00 14.15 H new ATOM 0 HA TRP A 5 -0.371 4.597 -8.831 1.00 65.24 H new ATOM 0 HB2 TRP A 5 1.084 6.441 -8.465 1.00 54.53 H new ATOM 0 HB3 TRP A 5 1.318 5.376 -7.093 1.00 54.53 H new ATOM 0 HD1 TRP A 5 3.433 3.327 -8.198 1.00 4.41 H new ATOM 0 HE1 TRP A 5 5.846 4.056 -8.782 1.00 42.41 H new ATOM 0 HE3 TRP A 5 2.569 8.322 -8.847 1.00 72.12 H new ATOM 0 HZ2 TRP A 5 7.157 6.460 -9.432 1.00 23.43 H new ATOM 0 HZ3 TRP A 5 4.460 9.779 -9.450 1.00 75.25 H new ATOM 0 HH2 TRP A 5 6.723 8.857 -9.742 1.00 62.12 H new ATOM 104 N HIS A 6 2.161 3.566 -10.643 1.00 42.44 N ATOM 105 CA HIS A 6 2.652 3.431 -12.010 1.00 71.32 C ATOM 106 C HIS A 6 2.436 2.011 -12.527 1.00 14.43 C ATOM 107 O HIS A 6 2.150 1.807 -13.707 1.00 23.23 O ATOM 108 CB HIS A 6 4.136 3.790 -12.080 1.00 4.34 C ATOM 109 CG HIS A 6 4.447 4.864 -13.077 1.00 15.15 C ATOM 110 ND1 HIS A 6 5.394 4.720 -14.068 1.00 24.05 N ATOM 111 CD2 HIS A 6 3.927 6.104 -13.233 1.00 12.14 C ATOM 112 CE1 HIS A 6 5.446 5.825 -14.789 1.00 14.40 C ATOM 113 NE2 HIS A 6 4.564 6.681 -14.303 1.00 44.13 N ATOM 0 H HIS A 6 2.695 3.043 -9.949 1.00 42.44 H new ATOM 0 HA HIS A 6 2.089 4.119 -12.641 1.00 71.32 H new ATOM 0 HB2 HIS A 6 4.470 4.113 -11.094 1.00 4.34 H new ATOM 0 HB3 HIS A 6 4.706 2.896 -12.332 1.00 4.34 H new ATOM 0 HD2 HIS A 6 3.155 6.555 -12.628 1.00 12.14 H new ATOM 0 HE1 HIS A 6 6.098 6.000 -15.632 1.00 14.40 H new ATOM 0 HE2 HIS A 6 4.386 7.618 -14.664 1.00 44.13 H new ATOM 121 N ARG A 7 2.574 1.035 -11.636 1.00 11.13 N ATOM 122 CA ARG A 7 2.395 -0.365 -12.002 1.00 45.42 C ATOM 123 C ARG A 7 0.941 -0.791 -11.829 1.00 13.04 C ATOM 124 O ARG A 7 0.437 -1.633 -12.570 1.00 62.35 O ATOM 125 CB ARG A 7 3.304 -1.256 -11.154 1.00 1.05 C ATOM 126 CG ARG A 7 2.715 -1.611 -9.798 1.00 41.10 C ATOM 127 CD ARG A 7 1.952 -2.926 -9.849 1.00 5.50 C ATOM 128 NE ARG A 7 0.565 -2.770 -9.421 1.00 73.14 N ATOM 129 CZ ARG A 7 -0.379 -3.679 -9.642 1.00 65.12 C ATOM 130 NH1 ARG A 7 -0.084 -4.803 -10.282 1.00 14.51 N ATOM 131 NH2 ARG A 7 -1.619 -3.465 -9.222 1.00 61.33 N ATOM 0 H ARG A 7 2.809 1.188 -10.655 1.00 11.13 H new ATOM 0 HA ARG A 7 2.665 -0.477 -13.052 1.00 45.42 H new ATOM 0 HB2 ARG A 7 3.512 -2.175 -11.702 1.00 1.05 H new ATOM 0 HB3 ARG A 7 4.258 -0.750 -11.005 1.00 1.05 H new ATOM 0 HG2 ARG A 7 3.514 -1.681 -9.060 1.00 41.10 H new ATOM 0 HG3 ARG A 7 2.047 -0.814 -9.470 1.00 41.10 H new ATOM 0 HD2 ARG A 7 1.976 -3.320 -10.865 1.00 5.50 H new ATOM 0 HD3 ARG A 7 2.448 -3.658 -9.212 1.00 5.50 H new ATOM 0 HE ARG A 7 0.306 -1.917 -8.925 1.00 73.14 H new ATOM 0 HH11 ARG A 7 0.869 -4.971 -10.605 1.00 14.51 H new ATOM 0 HH12 ARG A 7 -0.810 -5.499 -10.451 1.00 14.51 H new ATOM 0 HH21 ARG A 7 -1.849 -2.602 -8.729 1.00 61.33 H new ATOM 0 HH22 ARG A 7 -2.343 -4.163 -9.392 1.00 61.33 H new ATOM 145 N GLY A 8 0.271 -0.203 -10.842 1.00 55.22 N ATOM 146 CA GLY A 8 -1.119 -0.535 -10.588 1.00 52.03 C ATOM 147 C GLY A 8 -2.077 0.336 -11.377 1.00 1.11 C ATOM 148 O GLY A 8 -3.259 0.016 -11.503 1.00 21.14 O ATOM 0 H GLY A 8 0.666 0.497 -10.214 1.00 55.22 H new ATOM 0 HA2 GLY A 8 -1.292 -1.581 -10.841 1.00 52.03 H new ATOM 0 HA3 GLY A 8 -1.327 -0.426 -9.524 1.00 52.03 H new ATOM 152 N VAL A 9 -1.567 1.443 -11.909 1.00 21.53 N ATOM 153 CA VAL A 9 -2.385 2.363 -12.689 1.00 12.33 C ATOM 154 C VAL A 9 -2.350 2.009 -14.171 1.00 72.11 C ATOM 155 O VAL A 9 -3.233 2.399 -14.936 1.00 11.22 O ATOM 156 CB VAL A 9 -1.918 3.820 -12.509 1.00 65.21 C ATOM 157 CG1 VAL A 9 -2.654 4.740 -13.471 1.00 31.32 C ATOM 158 CG2 VAL A 9 -2.117 4.269 -11.070 1.00 13.43 C ATOM 0 H VAL A 9 -0.591 1.724 -11.814 1.00 21.53 H new ATOM 0 HA VAL A 9 -3.406 2.268 -12.320 1.00 12.33 H new ATOM 0 HB VAL A 9 -0.854 3.873 -12.738 1.00 65.21 H new ATOM 0 HG11 VAL A 9 -2.311 5.765 -13.329 1.00 31.32 H new ATOM 0 HG12 VAL A 9 -2.454 4.429 -14.496 1.00 31.32 H new ATOM 0 HG13 VAL A 9 -3.725 4.686 -13.278 1.00 31.32 H new ATOM 0 HG21 VAL A 9 -1.782 5.300 -10.961 1.00 13.43 H new ATOM 0 HG22 VAL A 9 -3.174 4.201 -10.811 1.00 13.43 H new ATOM 0 HG23 VAL A 9 -1.538 3.627 -10.405 1.00 13.43 H new ATOM 168 N THR A 10 -1.324 1.265 -14.572 1.00 44.42 N ATOM 169 CA THR A 10 -1.172 0.858 -15.963 1.00 53.13 C ATOM 170 C THR A 10 -2.389 0.075 -16.442 1.00 70.33 C ATOM 171 O THR A 10 -2.603 -0.087 -17.644 1.00 22.20 O ATOM 172 CB THR A 10 0.089 -0.003 -16.163 1.00 4.34 C ATOM 173 OG1 THR A 10 0.324 -0.211 -17.560 1.00 25.44 O ATOM 174 CG2 THR A 10 -0.055 -1.345 -15.461 1.00 40.04 C ATOM 0 H THR A 10 -0.585 0.932 -13.952 1.00 44.42 H new ATOM 0 HA THR A 10 -1.076 1.771 -16.550 1.00 53.13 H new ATOM 0 HB THR A 10 0.937 0.527 -15.728 1.00 4.34 H new ATOM 0 HG1 THR A 10 -0.518 -0.113 -18.052 1.00 25.44 H new ATOM 0 HG21 THR A 10 0.848 -1.936 -15.616 1.00 40.04 H new ATOM 0 HG22 THR A 10 -0.203 -1.183 -14.393 1.00 40.04 H new ATOM 0 HG23 THR A 10 -0.913 -1.879 -15.870 1.00 40.04 H new ATOM 182 N LYS A 11 -3.185 -0.410 -15.495 1.00 52.13 N ATOM 183 CA LYS A 11 -4.383 -1.175 -15.820 1.00 20.41 C ATOM 184 C LYS A 11 -5.306 -0.379 -16.737 1.00 65.33 C ATOM 185 O LYS A 11 -5.863 -0.919 -17.693 1.00 21.40 O ATOM 186 CB LYS A 11 -5.128 -1.562 -14.540 1.00 53.04 C ATOM 187 CG LYS A 11 -6.557 -1.049 -14.490 1.00 72.44 C ATOM 188 CD LYS A 11 -7.270 -1.508 -13.229 1.00 53.33 C ATOM 189 CE LYS A 11 -8.171 -2.703 -13.501 1.00 51.33 C ATOM 190 NZ LYS A 11 -9.093 -2.973 -12.363 1.00 43.13 N ATOM 0 H LYS A 11 -3.022 -0.287 -14.496 1.00 52.13 H new ATOM 0 HA LYS A 11 -4.075 -2.081 -16.342 1.00 20.41 H new ATOM 0 HB2 LYS A 11 -5.137 -2.648 -14.449 1.00 53.04 H new ATOM 0 HB3 LYS A 11 -4.581 -1.175 -13.680 1.00 53.04 H new ATOM 0 HG2 LYS A 11 -6.555 0.040 -14.532 1.00 72.44 H new ATOM 0 HG3 LYS A 11 -7.102 -1.401 -15.366 1.00 72.44 H new ATOM 0 HD2 LYS A 11 -6.534 -1.771 -12.469 1.00 53.33 H new ATOM 0 HD3 LYS A 11 -7.864 -0.687 -12.827 1.00 53.33 H new ATOM 0 HE2 LYS A 11 -8.753 -2.521 -14.404 1.00 51.33 H new ATOM 0 HE3 LYS A 11 -7.558 -3.585 -13.689 1.00 51.33 H new ATOM 0 HZ1 LYS A 11 -9.690 -3.794 -12.587 1.00 43.13 H new ATOM 0 HZ2 LYS A 11 -8.538 -3.172 -11.506 1.00 43.13 H new ATOM 0 HZ3 LYS A 11 -9.696 -2.141 -12.200 1.00 43.13 H new ATOM 204 N ARG A 12 -5.461 0.907 -16.441 1.00 42.03 N ATOM 205 CA ARG A 12 -6.316 1.777 -17.240 1.00 44.01 C ATOM 206 C ARG A 12 -5.578 2.275 -18.479 1.00 43.33 C ATOM 207 O ARG A 12 -6.198 2.700 -19.454 1.00 45.22 O ATOM 208 CB ARG A 12 -6.792 2.967 -16.404 1.00 61.54 C ATOM 209 CG ARG A 12 -5.834 4.146 -16.423 1.00 2.34 C ATOM 210 CD ARG A 12 -5.752 4.819 -15.061 1.00 74.21 C ATOM 211 NE ARG A 12 -7.014 5.453 -14.688 1.00 22.14 N ATOM 212 CZ ARG A 12 -7.292 5.868 -13.457 1.00 25.24 C ATOM 213 NH1 ARG A 12 -6.401 5.717 -12.486 1.00 32.42 N ATOM 214 NH2 ARG A 12 -8.462 6.436 -13.195 1.00 22.22 N ATOM 0 H ARG A 12 -5.006 1.370 -15.654 1.00 42.03 H new ATOM 0 HA ARG A 12 -7.182 1.198 -17.562 1.00 44.01 H new ATOM 0 HB2 ARG A 12 -7.764 3.294 -16.773 1.00 61.54 H new ATOM 0 HB3 ARG A 12 -6.935 2.642 -15.373 1.00 61.54 H new ATOM 0 HG2 ARG A 12 -4.843 3.806 -16.722 1.00 2.34 H new ATOM 0 HG3 ARG A 12 -6.161 4.870 -17.169 1.00 2.34 H new ATOM 0 HD2 ARG A 12 -5.481 4.080 -14.307 1.00 74.21 H new ATOM 0 HD3 ARG A 12 -4.960 5.568 -15.073 1.00 74.21 H new ATOM 0 HE ARG A 12 -7.720 5.584 -15.412 1.00 22.14 H new ATOM 0 HH11 ARG A 12 -5.500 5.281 -12.684 1.00 32.42 H new ATOM 0 HH12 ARG A 12 -6.617 6.036 -11.542 1.00 32.42 H new ATOM 0 HH21 ARG A 12 -9.149 6.555 -13.939 1.00 22.22 H new ATOM 0 HH22 ARG A 12 -8.674 6.754 -12.249 1.00 22.22 H new ATOM 228 N SER A 13 -4.250 2.220 -18.433 1.00 54.34 N ATOM 229 CA SER A 13 -3.428 2.670 -19.550 1.00 63.13 C ATOM 230 C SER A 13 -3.239 1.552 -20.571 1.00 33.20 C ATOM 231 O SER A 13 -2.878 1.800 -21.722 1.00 51.21 O ATOM 232 CB SER A 13 -2.065 3.151 -19.047 1.00 34.24 C ATOM 233 OG SER A 13 -1.986 4.566 -19.063 1.00 32.44 O ATOM 0 H SER A 13 -3.721 1.868 -17.635 1.00 54.34 H new ATOM 0 HA SER A 13 -3.942 3.499 -20.036 1.00 63.13 H new ATOM 0 HB2 SER A 13 -1.898 2.786 -18.034 1.00 34.24 H new ATOM 0 HB3 SER A 13 -1.275 2.732 -19.671 1.00 34.24 H new ATOM 0 HG SER A 13 -1.106 4.848 -18.736 1.00 32.44 H new ATOM 239 N LEU A 14 -3.487 0.319 -20.141 1.00 45.41 N ATOM 240 CA LEU A 14 -3.345 -0.839 -21.016 1.00 62.14 C ATOM 241 C LEU A 14 -4.701 -1.287 -21.550 1.00 75.43 C ATOM 242 O LEU A 14 -4.805 -1.783 -22.672 1.00 53.34 O ATOM 243 CB LEU A 14 -2.673 -1.991 -20.266 1.00 52.42 C ATOM 244 CG LEU A 14 -3.423 -2.524 -19.045 1.00 2.43 C ATOM 245 CD1 LEU A 14 -4.415 -3.601 -19.455 1.00 44.12 C ATOM 246 CD2 LEU A 14 -2.444 -3.063 -18.012 1.00 10.23 C ATOM 0 H LEU A 14 -3.787 0.096 -19.192 1.00 45.41 H new ATOM 0 HA LEU A 14 -2.720 -0.550 -21.861 1.00 62.14 H new ATOM 0 HB2 LEU A 14 -2.524 -2.815 -20.964 1.00 52.42 H new ATOM 0 HB3 LEU A 14 -1.685 -1.662 -19.945 1.00 52.42 H new ATOM 0 HG LEU A 14 -3.978 -1.701 -18.596 1.00 2.43 H new ATOM 0 HD11 LEU A 14 -4.939 -3.968 -18.572 1.00 44.12 H new ATOM 0 HD12 LEU A 14 -5.136 -3.183 -20.158 1.00 44.12 H new ATOM 0 HD13 LEU A 14 -3.882 -4.425 -19.929 1.00 44.12 H new ATOM 0 HD21 LEU A 14 -2.995 -3.438 -17.150 1.00 10.23 H new ATOM 0 HD22 LEU A 14 -1.861 -3.873 -18.451 1.00 10.23 H new ATOM 0 HD23 LEU A 14 -1.774 -2.264 -17.695 1.00 10.23 H new ATOM 258 N SER A 15 -5.739 -1.108 -20.739 1.00 73.43 N ATOM 259 CA SER A 15 -7.090 -1.496 -21.129 1.00 61.04 C ATOM 260 C SER A 15 -7.270 -1.393 -22.641 1.00 5.21 C ATOM 261 O SER A 15 -7.607 -2.363 -23.319 1.00 72.14 O ATOM 262 CB SER A 15 -8.121 -0.615 -20.421 1.00 23.45 C ATOM 263 OG SER A 15 -9.079 -0.114 -21.336 1.00 70.12 O ATOM 0 H SER A 15 -5.670 -0.697 -19.808 1.00 73.43 H new ATOM 0 HA SER A 15 -7.243 -2.533 -20.832 1.00 61.04 H new ATOM 0 HB2 SER A 15 -8.623 -1.191 -19.643 1.00 23.45 H new ATOM 0 HB3 SER A 15 -7.616 0.215 -19.927 1.00 23.45 H new ATOM 0 HG SER A 15 -9.334 0.796 -21.077 1.00 70.12 H new ATOM 269 N PRO A 16 -7.039 -0.188 -23.182 1.00 44.44 N ATOM 270 CA PRO A 16 -7.168 0.073 -24.619 1.00 61.32 C ATOM 271 C PRO A 16 -6.074 -0.611 -25.433 1.00 14.02 C ATOM 272 O PRO A 16 -5.342 0.040 -26.179 1.00 13.54 O ATOM 273 CB PRO A 16 -7.035 1.594 -24.717 1.00 52.54 C ATOM 274 CG PRO A 16 -6.246 1.984 -23.515 1.00 54.33 C ATOM 275 CD PRO A 16 -6.633 1.014 -22.434 1.00 20.23 C ATOM 0 HA PRO A 16 -8.105 -0.313 -25.021 1.00 61.32 H new ATOM 0 HB2 PRO A 16 -6.528 1.889 -25.636 1.00 52.54 H new ATOM 0 HB3 PRO A 16 -8.012 2.077 -24.723 1.00 52.54 H new ATOM 0 HG2 PRO A 16 -5.176 1.936 -23.718 1.00 54.33 H new ATOM 0 HG3 PRO A 16 -6.468 3.009 -23.218 1.00 54.33 H new ATOM 0 HD2 PRO A 16 -5.799 0.807 -21.763 1.00 20.23 H new ATOM 0 HD3 PRO A 16 -7.448 1.400 -21.821 1.00 20.23 H new ATOM 283 N HIS A 17 -5.969 -1.928 -25.285 1.00 41.22 N ATOM 284 CA HIS A 17 -4.965 -2.700 -26.008 1.00 25.11 C ATOM 285 C HIS A 17 -5.543 -4.027 -26.490 1.00 23.45 C ATOM 286 O HIS A 17 -6.755 -4.236 -26.455 1.00 35.22 O ATOM 287 CB HIS A 17 -3.748 -2.954 -25.118 1.00 3.34 C ATOM 288 CG HIS A 17 -3.964 -4.032 -24.101 1.00 65.21 C ATOM 289 ND1 HIS A 17 -2.944 -4.825 -23.617 1.00 13.45 N ATOM 290 CD2 HIS A 17 -5.090 -4.447 -23.476 1.00 11.44 C ATOM 291 CE1 HIS A 17 -3.435 -5.681 -22.738 1.00 41.14 C ATOM 292 NE2 HIS A 17 -4.735 -5.472 -22.634 1.00 60.12 N ATOM 0 H HIS A 17 -6.566 -2.482 -24.671 1.00 41.22 H new ATOM 0 HA HIS A 17 -4.655 -2.121 -26.878 1.00 25.11 H new ATOM 0 HB2 HIS A 17 -2.899 -3.223 -25.746 1.00 3.34 H new ATOM 0 HB3 HIS A 17 -3.484 -2.029 -24.605 1.00 3.34 H new ATOM 0 HD1 HIS A 17 -1.964 -4.761 -23.894 1.00 13.45 H new ATOM 0 HD2 HIS A 17 -6.083 -4.046 -23.614 1.00 11.44 H new ATOM 0 HE1 HIS A 17 -2.869 -6.425 -22.197 1.00 41.14 H new ATOM 300 N ARG A 18 -4.667 -4.920 -26.939 1.00 31.40 N ATOM 301 CA ARG A 18 -5.091 -6.226 -27.429 1.00 70.34 C ATOM 302 C ARG A 18 -6.062 -6.884 -26.454 1.00 31.54 C ATOM 303 O ARG A 18 -5.677 -7.373 -25.391 1.00 52.01 O ATOM 304 CB ARG A 18 -3.877 -7.132 -27.647 1.00 13.25 C ATOM 305 CG ARG A 18 -3.324 -7.080 -29.061 1.00 72.23 C ATOM 306 CD ARG A 18 -1.817 -6.878 -29.063 1.00 70.12 C ATOM 307 NE ARG A 18 -1.163 -7.647 -30.118 1.00 61.42 N ATOM 308 CZ ARG A 18 -1.224 -7.328 -31.406 1.00 72.22 C ATOM 309 NH1 ARG A 18 -1.906 -6.260 -31.796 1.00 60.12 N ATOM 310 NH2 ARG A 18 -0.602 -8.078 -32.307 1.00 71.01 N ATOM 0 H ARG A 18 -3.660 -4.763 -26.974 1.00 31.40 H new ATOM 0 HA ARG A 18 -5.602 -6.080 -28.381 1.00 70.34 H new ATOM 0 HB2 ARG A 18 -3.091 -6.846 -26.948 1.00 13.25 H new ATOM 0 HB3 ARG A 18 -4.154 -8.160 -27.412 1.00 13.25 H new ATOM 0 HG2 ARG A 18 -3.569 -8.005 -29.583 1.00 72.23 H new ATOM 0 HG3 ARG A 18 -3.802 -6.268 -29.610 1.00 72.23 H new ATOM 0 HD2 ARG A 18 -1.593 -5.819 -29.194 1.00 70.12 H new ATOM 0 HD3 ARG A 18 -1.411 -7.172 -28.095 1.00 70.12 H new ATOM 0 HE ARG A 18 -0.630 -8.475 -29.851 1.00 61.42 H new ATOM 0 HH11 ARG A 18 -2.385 -5.681 -31.106 1.00 60.12 H new ATOM 0 HH12 ARG A 18 -1.951 -6.017 -32.786 1.00 60.12 H new ATOM 0 HH21 ARG A 18 -0.076 -8.900 -32.011 1.00 71.01 H new ATOM 0 HH22 ARG A 18 -0.650 -7.832 -33.296 1.00 71.01 H new ATOM 324 N PRO A 19 -7.352 -6.898 -26.821 1.00 31.12 N ATOM 325 CA PRO A 19 -8.405 -7.493 -25.992 1.00 42.01 C ATOM 326 C PRO A 19 -8.305 -9.013 -25.931 1.00 63.30 C ATOM 327 O PRO A 19 -9.090 -9.669 -25.246 1.00 62.44 O ATOM 328 CB PRO A 19 -9.695 -7.070 -26.700 1.00 24.04 C ATOM 329 CG PRO A 19 -9.294 -6.849 -28.117 1.00 72.45 C ATOM 330 CD PRO A 19 -7.882 -6.334 -28.074 1.00 32.24 C ATOM 0 HA PRO A 19 -8.343 -7.162 -24.955 1.00 42.01 H new ATOM 0 HB2 PRO A 19 -10.461 -7.841 -26.621 1.00 24.04 H new ATOM 0 HB3 PRO A 19 -10.109 -6.163 -26.260 1.00 24.04 H new ATOM 0 HG2 PRO A 19 -9.354 -7.775 -28.688 1.00 72.45 H new ATOM 0 HG3 PRO A 19 -9.956 -6.132 -28.602 1.00 72.45 H new ATOM 0 HD2 PRO A 19 -7.307 -6.665 -28.939 1.00 32.24 H new ATOM 0 HD3 PRO A 19 -7.851 -5.244 -28.069 1.00 32.24 H new ATOM 338 N ARG A 20 -7.334 -9.567 -26.650 1.00 72.25 N ATOM 339 CA ARG A 20 -7.132 -11.011 -26.678 1.00 54.11 C ATOM 340 C ARG A 20 -6.829 -11.544 -25.281 1.00 62.21 C ATOM 341 O ARG A 20 -7.634 -12.266 -24.692 1.00 70.32 O ATOM 342 CB ARG A 20 -5.991 -11.370 -27.632 1.00 13.43 C ATOM 343 CG ARG A 20 -5.802 -10.368 -28.759 1.00 52.02 C ATOM 344 CD ARG A 20 -5.011 -10.968 -29.911 1.00 24.14 C ATOM 345 NE ARG A 20 -3.733 -11.519 -29.468 1.00 5.13 N ATOM 346 CZ ARG A 20 -2.890 -12.159 -30.271 1.00 50.31 C ATOM 347 NH1 ARG A 20 -3.189 -12.327 -31.552 1.00 3.12 N ATOM 348 NH2 ARG A 20 -1.746 -12.631 -29.794 1.00 22.33 N ATOM 0 H ARG A 20 -6.675 -9.038 -27.221 1.00 72.25 H new ATOM 0 HA ARG A 20 -8.052 -11.475 -27.034 1.00 54.11 H new ATOM 0 HB2 ARG A 20 -5.064 -11.445 -27.064 1.00 13.43 H new ATOM 0 HB3 ARG A 20 -6.183 -12.354 -28.060 1.00 13.43 H new ATOM 0 HG2 ARG A 20 -6.776 -10.036 -29.119 1.00 52.02 H new ATOM 0 HG3 ARG A 20 -5.284 -9.487 -28.381 1.00 52.02 H new ATOM 0 HD2 ARG A 20 -5.600 -11.753 -30.385 1.00 24.14 H new ATOM 0 HD3 ARG A 20 -4.834 -10.203 -30.667 1.00 24.14 H new ATOM 0 HE ARG A 20 -3.473 -11.406 -28.488 1.00 5.13 H new ATOM 0 HH11 ARG A 20 -4.068 -11.965 -31.922 1.00 3.12 H new ATOM 0 HH12 ARG A 20 -2.540 -12.819 -32.167 1.00 3.12 H new ATOM 0 HH21 ARG A 20 -1.512 -12.503 -28.809 1.00 22.33 H new ATOM 0 HH22 ARG A 20 -1.100 -13.122 -30.412 1.00 22.33 H new ATOM 362 N HIS A 21 -5.662 -11.184 -24.756 1.00 63.24 N ATOM 363 CA HIS A 21 -5.252 -11.626 -23.428 1.00 65.54 C ATOM 364 C HIS A 21 -5.788 -10.686 -22.353 1.00 64.20 C ATOM 365 O HIS A 21 -5.764 -11.008 -21.165 1.00 71.52 O ATOM 366 CB HIS A 21 -3.727 -11.703 -23.342 1.00 20.05 C ATOM 367 CG HIS A 21 -3.050 -10.377 -23.508 1.00 72.30 C ATOM 368 ND1 HIS A 21 -1.775 -10.120 -23.050 1.00 72.40 N ATOM 369 CD2 HIS A 21 -3.478 -9.232 -24.088 1.00 11.51 C ATOM 370 CE1 HIS A 21 -1.449 -8.873 -23.339 1.00 63.54 C ATOM 371 NE2 HIS A 21 -2.465 -8.312 -23.970 1.00 22.31 N ATOM 0 H HIS A 21 -4.984 -10.588 -25.230 1.00 63.24 H new ATOM 0 HA HIS A 21 -5.669 -12.619 -23.257 1.00 65.54 H new ATOM 0 HB2 HIS A 21 -3.447 -12.127 -22.378 1.00 20.05 H new ATOM 0 HB3 HIS A 21 -3.362 -12.387 -24.109 1.00 20.05 H new ATOM 0 HD1 HIS A 21 -1.177 -10.788 -22.564 1.00 72.40 H new ATOM 0 HD2 HIS A 21 -4.438 -9.071 -24.557 1.00 11.51 H new ATOM 0 HE1 HIS A 21 -0.511 -8.394 -23.100 1.00 63.54 H new ATOM 379 N SER A 22 -6.269 -9.523 -22.778 1.00 14.42 N ATOM 380 CA SER A 22 -6.807 -8.534 -21.851 1.00 0.43 C ATOM 381 C SER A 22 -7.809 -9.174 -20.895 1.00 11.53 C ATOM 382 O SER A 22 -8.037 -8.676 -19.792 1.00 43.40 O ATOM 383 CB SER A 22 -7.476 -7.393 -22.620 1.00 43.21 C ATOM 384 OG SER A 22 -7.331 -6.161 -21.934 1.00 65.33 O ATOM 0 H SER A 22 -6.297 -9.242 -23.758 1.00 14.42 H new ATOM 0 HA SER A 22 -5.979 -8.132 -21.267 1.00 0.43 H new ATOM 0 HB2 SER A 22 -7.036 -7.313 -23.614 1.00 43.21 H new ATOM 0 HB3 SER A 22 -8.535 -7.614 -22.757 1.00 43.21 H new ATOM 0 HG SER A 22 -6.380 -5.981 -21.783 1.00 65.33 H new ATOM 390 N ARG A 23 -8.405 -10.280 -21.326 1.00 72.21 N ATOM 391 CA ARG A 23 -9.384 -10.989 -20.510 1.00 50.52 C ATOM 392 C ARG A 23 -8.717 -11.635 -19.299 1.00 51.44 C ATOM 393 O ARG A 23 -9.341 -11.805 -18.251 1.00 23.20 O ATOM 394 CB ARG A 23 -10.097 -12.055 -21.343 1.00 32.52 C ATOM 395 CG ARG A 23 -11.120 -11.488 -22.314 1.00 3.24 C ATOM 396 CD ARG A 23 -12.107 -12.551 -22.768 1.00 62.53 C ATOM 397 NE ARG A 23 -12.876 -12.122 -23.933 1.00 71.20 N ATOM 398 CZ ARG A 23 -13.756 -12.896 -24.559 1.00 21.24 C ATOM 399 NH1 ARG A 23 -13.977 -14.132 -24.133 1.00 61.31 N ATOM 400 NH2 ARG A 23 -14.417 -12.434 -25.612 1.00 13.21 N ATOM 0 H ARG A 23 -8.227 -10.705 -22.236 1.00 72.21 H new ATOM 0 HA ARG A 23 -10.117 -10.265 -20.155 1.00 50.52 H new ATOM 0 HB2 ARG A 23 -9.354 -12.623 -21.903 1.00 32.52 H new ATOM 0 HB3 ARG A 23 -10.595 -12.755 -20.672 1.00 32.52 H new ATOM 0 HG2 ARG A 23 -11.659 -10.669 -21.838 1.00 3.24 H new ATOM 0 HG3 ARG A 23 -10.608 -11.071 -23.181 1.00 3.24 H new ATOM 0 HD2 ARG A 23 -11.568 -13.468 -23.007 1.00 62.53 H new ATOM 0 HD3 ARG A 23 -12.788 -12.786 -21.950 1.00 62.53 H new ATOM 0 HE ARG A 23 -12.729 -11.176 -24.286 1.00 71.20 H new ATOM 0 HH11 ARG A 23 -13.471 -14.490 -23.323 1.00 61.31 H new ATOM 0 HH12 ARG A 23 -14.653 -14.724 -24.615 1.00 61.31 H new ATOM 0 HH21 ARG A 23 -14.250 -11.483 -25.942 1.00 13.21 H new ATOM 0 HH22 ARG A 23 -15.092 -13.029 -26.092 1.00 13.21 H new ATOM 414 N LEU A 24 -7.447 -11.993 -19.451 1.00 42.52 N ATOM 415 CA LEU A 24 -6.694 -12.621 -18.371 1.00 15.54 C ATOM 416 C LEU A 24 -5.838 -11.595 -17.636 1.00 0.45 C ATOM 417 O LEU A 24 -5.332 -11.862 -16.546 1.00 44.22 O ATOM 418 CB LEU A 24 -5.809 -13.739 -18.922 1.00 72.52 C ATOM 419 CG LEU A 24 -6.287 -14.396 -20.218 1.00 21.21 C ATOM 420 CD1 LEU A 24 -5.150 -15.159 -20.880 1.00 51.02 C ATOM 421 CD2 LEU A 24 -7.464 -15.321 -19.945 1.00 11.14 C ATOM 0 H LEU A 24 -6.917 -11.859 -20.312 1.00 42.52 H new ATOM 0 HA LEU A 24 -7.407 -13.046 -17.664 1.00 15.54 H new ATOM 0 HB2 LEU A 24 -4.810 -13.336 -19.089 1.00 72.52 H new ATOM 0 HB3 LEU A 24 -5.717 -14.512 -18.159 1.00 72.52 H new ATOM 0 HG LEU A 24 -6.617 -13.612 -20.900 1.00 21.21 H new ATOM 0 HD11 LEU A 24 -5.508 -15.620 -21.800 1.00 51.02 H new ATOM 0 HD12 LEU A 24 -4.337 -14.471 -21.111 1.00 51.02 H new ATOM 0 HD13 LEU A 24 -4.789 -15.933 -20.203 1.00 51.02 H new ATOM 0 HD21 LEU A 24 -7.791 -15.779 -20.878 1.00 11.14 H new ATOM 0 HD22 LEU A 24 -7.160 -16.099 -19.245 1.00 11.14 H new ATOM 0 HD23 LEU A 24 -8.285 -14.748 -19.516 1.00 11.14 H new ATOM 433 N GLN A 25 -5.683 -10.420 -18.238 1.00 64.23 N ATOM 434 CA GLN A 25 -4.889 -9.354 -17.639 1.00 43.15 C ATOM 435 C GLN A 25 -5.755 -8.459 -16.759 1.00 62.10 C ATOM 436 O GLN A 25 -5.312 -7.987 -15.712 1.00 33.14 O ATOM 437 CB GLN A 25 -4.214 -8.518 -18.729 1.00 31.32 C ATOM 438 CG GLN A 25 -4.481 -7.027 -18.604 1.00 43.14 C ATOM 439 CD GLN A 25 -3.790 -6.409 -17.405 1.00 13.24 C ATOM 440 OE1 GLN A 25 -2.627 -6.700 -17.125 1.00 32.43 O ATOM 441 NE2 GLN A 25 -4.505 -5.549 -16.688 1.00 20.10 N ATOM 0 H GLN A 25 -6.097 -10.182 -19.140 1.00 64.23 H new ATOM 0 HA GLN A 25 -4.122 -9.813 -17.015 1.00 43.15 H new ATOM 0 HB2 GLN A 25 -3.138 -8.690 -18.694 1.00 31.32 H new ATOM 0 HB3 GLN A 25 -4.560 -8.860 -19.704 1.00 31.32 H new ATOM 0 HG2 GLN A 25 -4.145 -6.524 -19.511 1.00 43.14 H new ATOM 0 HG3 GLN A 25 -5.555 -6.859 -18.526 1.00 43.14 H new ATOM 0 HE21 GLN A 25 -5.466 -5.337 -16.956 1.00 20.10 H new ATOM 0 HE22 GLN A 25 -4.093 -5.101 -15.869 1.00 20.10 H new ATOM 450 N ARG A 26 -6.990 -8.230 -17.191 1.00 55.21 N ATOM 451 CA ARG A 26 -7.918 -7.390 -16.443 1.00 30.23 C ATOM 452 C ARG A 26 -7.985 -7.823 -14.981 1.00 4.31 C ATOM 453 O ARG A 26 -8.215 -7.004 -14.091 1.00 52.31 O ATOM 454 CB ARG A 26 -9.313 -7.452 -17.068 1.00 1.51 C ATOM 455 CG ARG A 26 -10.369 -8.038 -16.145 1.00 63.11 C ATOM 456 CD ARG A 26 -11.731 -8.088 -16.818 1.00 54.31 C ATOM 457 NE ARG A 26 -12.565 -6.946 -16.451 1.00 41.12 N ATOM 458 CZ ARG A 26 -13.643 -6.574 -17.132 1.00 71.23 C ATOM 459 NH1 ARG A 26 -14.017 -7.251 -18.210 1.00 3.25 N ATOM 460 NH2 ARG A 26 -14.350 -5.524 -16.736 1.00 14.14 N ATOM 0 H ARG A 26 -7.372 -8.614 -18.055 1.00 55.21 H new ATOM 0 HA ARG A 26 -7.554 -6.363 -16.485 1.00 30.23 H new ATOM 0 HB2 ARG A 26 -9.616 -6.447 -17.360 1.00 1.51 H new ATOM 0 HB3 ARG A 26 -9.267 -8.049 -17.979 1.00 1.51 H new ATOM 0 HG2 ARG A 26 -10.074 -9.043 -15.844 1.00 63.11 H new ATOM 0 HG3 ARG A 26 -10.433 -7.439 -15.237 1.00 63.11 H new ATOM 0 HD2 ARG A 26 -11.600 -8.109 -17.900 1.00 54.31 H new ATOM 0 HD3 ARG A 26 -12.239 -9.012 -16.541 1.00 54.31 H new ATOM 0 HE ARG A 26 -12.305 -6.405 -15.627 1.00 41.12 H new ATOM 0 HH11 ARG A 26 -13.476 -8.059 -18.518 1.00 3.25 H new ATOM 0 HH12 ARG A 26 -14.845 -6.963 -18.731 1.00 3.25 H new ATOM 0 HH21 ARG A 26 -14.066 -5.001 -15.908 1.00 14.14 H new ATOM 0 HH22 ARG A 26 -15.178 -5.239 -17.260 1.00 14.14 H new TER 474 ARG A 26