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=-7.2!) USER MOD Set 1.2: A 21 HIS : no HE2:sc= -2.43 X(o=-2.9,f=-3.3) USER MOD Set 1.3: A 22 SER OG : rot 58:sc= 1.3 USER MOD Single : A 1 TYR N :NH3+ 154:sc= 0.885 (180deg=0.248) 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= -1.56 K(o=-1.6,f=-2.5) USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 10 THR OG1 : rot -39:sc=0.000375 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 160:sc= -1.31 USER MOD Single : A 25 GLN : amide:sc= -2.56! C(o=-2.6!,f=-2.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 3.109 -0.454 -0.799 1.00 72.42 N ATOM 2 CA TYR A 1 3.128 -0.679 -2.240 1.00 12.32 C ATOM 3 C TYR A 1 2.888 0.624 -2.997 1.00 61.11 C ATOM 4 O TYR A 1 1.969 0.722 -3.811 1.00 5.10 O ATOM 5 CB TYR A 1 2.069 -1.711 -2.630 1.00 52.03 C ATOM 6 CG TYR A 1 2.322 -3.086 -2.054 1.00 15.44 C ATOM 7 CD1 TYR A 1 2.888 -4.092 -2.827 1.00 55.43 C ATOM 8 CD2 TYR A 1 1.994 -3.379 -0.736 1.00 14.02 C ATOM 9 CE1 TYR A 1 3.120 -5.349 -2.305 1.00 33.30 C ATOM 10 CE2 TYR A 1 2.223 -4.633 -0.205 1.00 25.33 C ATOM 11 CZ TYR A 1 2.786 -5.615 -0.993 1.00 65.12 C ATOM 12 OH TYR A 1 3.016 -6.866 -0.468 1.00 72.33 O ATOM 0 H1 TYR A 1 2.834 -1.332 -0.314 1.00 72.42 H new ATOM 0 H2 TYR A 1 4.056 -0.164 -0.480 1.00 72.42 H new ATOM 0 H3 TYR A 1 2.424 0.295 -0.574 1.00 72.42 H new ATOM 0 HA TYR A 1 4.113 -1.060 -2.510 1.00 12.32 H new ATOM 0 HB2 TYR A 1 1.092 -1.361 -2.296 1.00 52.03 H new ATOM 0 HB3 TYR A 1 2.027 -1.784 -3.717 1.00 52.03 H new ATOM 0 HD1 TYR A 1 3.151 -3.887 -3.854 1.00 55.43 H new ATOM 0 HD2 TYR A 1 1.552 -2.613 -0.116 1.00 14.02 H new ATOM 0 HE1 TYR A 1 3.560 -6.120 -2.920 1.00 33.30 H new ATOM 0 HE2 TYR A 1 1.963 -4.844 0.822 1.00 25.33 H new ATOM 0 HH TYR A 1 2.725 -6.887 0.468 1.00 72.33 H new ATOM 22 N TYR A 2 3.721 1.621 -2.723 1.00 45.43 N ATOM 23 CA TYR A 2 3.601 2.919 -3.376 1.00 54.35 C ATOM 24 C TYR A 2 3.513 2.761 -4.891 1.00 71.13 C ATOM 25 O TYR A 2 2.742 3.454 -5.556 1.00 44.14 O ATOM 26 CB TYR A 2 4.791 3.809 -3.014 1.00 13.13 C ATOM 27 CG TYR A 2 6.068 3.040 -2.765 1.00 23.33 C ATOM 28 CD1 TYR A 2 6.847 2.587 -3.823 1.00 33.41 C ATOM 29 CD2 TYR A 2 6.497 2.765 -1.472 1.00 34.10 C ATOM 30 CE1 TYR A 2 8.014 1.883 -3.600 1.00 64.45 C ATOM 31 CE2 TYR A 2 7.664 2.063 -1.240 1.00 75.11 C ATOM 32 CZ TYR A 2 8.419 1.624 -2.307 1.00 72.24 C ATOM 33 OH TYR A 2 9.581 0.923 -2.081 1.00 21.04 O ATOM 0 H TYR A 2 4.487 1.555 -2.053 1.00 45.43 H new ATOM 0 HA TYR A 2 2.683 3.390 -3.023 1.00 54.35 H new ATOM 0 HB2 TYR A 2 4.958 4.523 -3.820 1.00 13.13 H new ATOM 0 HB3 TYR A 2 4.545 4.386 -2.123 1.00 13.13 H new ATOM 0 HD1 TYR A 2 6.534 2.789 -4.837 1.00 33.41 H new ATOM 0 HD2 TYR A 2 5.908 3.106 -0.634 1.00 34.10 H new ATOM 0 HE1 TYR A 2 8.607 1.537 -4.434 1.00 64.45 H new ATOM 0 HE2 TYR A 2 7.983 1.859 -0.229 1.00 75.11 H new ATOM 0 HH TYR A 2 9.723 0.827 -1.116 1.00 21.04 H new ATOM 43 N HIS A 3 4.308 1.842 -5.431 1.00 1.33 N ATOM 44 CA HIS A 3 4.321 1.590 -6.867 1.00 54.43 C ATOM 45 C HIS A 3 2.903 1.394 -7.397 1.00 22.12 C ATOM 46 O HIS A 3 2.637 1.603 -8.581 1.00 23.24 O ATOM 47 CB HIS A 3 5.171 0.359 -7.183 1.00 54.42 C ATOM 48 CG HIS A 3 4.467 -0.937 -6.923 1.00 62.10 C ATOM 49 ND1 HIS A 3 4.410 -1.960 -7.846 1.00 35.35 N ATOM 50 CD2 HIS A 3 3.791 -1.375 -5.835 1.00 51.42 C ATOM 51 CE1 HIS A 3 3.727 -2.970 -7.337 1.00 74.41 C ATOM 52 NE2 HIS A 3 3.340 -2.641 -6.118 1.00 4.42 N ATOM 0 H HIS A 3 4.952 1.260 -4.895 1.00 1.33 H new ATOM 0 HA HIS A 3 4.757 2.459 -7.359 1.00 54.43 H new ATOM 0 HB2 HIS A 3 5.473 0.395 -8.230 1.00 54.42 H new ATOM 0 HB3 HIS A 3 6.083 0.394 -6.586 1.00 54.42 H new ATOM 0 HD2 HIS A 3 3.635 -0.830 -4.916 1.00 51.42 H new ATOM 0 HE1 HIS A 3 3.520 -3.906 -7.834 1.00 74.41 H new ATOM 0 HE2 HIS A 3 2.795 -3.231 -5.489 1.00 4.42 H new ATOM 60 N PHE A 4 1.997 0.990 -6.512 1.00 41.44 N ATOM 61 CA PHE A 4 0.607 0.764 -6.891 1.00 62.01 C ATOM 62 C PHE A 4 -0.011 2.031 -7.474 1.00 12.52 C ATOM 63 O PHE A 4 -1.058 1.984 -8.120 1.00 62.51 O ATOM 64 CB PHE A 4 -0.204 0.297 -5.681 1.00 1.34 C ATOM 65 CG PHE A 4 -1.495 -0.377 -6.048 1.00 23.22 C ATOM 66 CD1 PHE A 4 -1.545 -1.748 -6.243 1.00 24.05 C ATOM 67 CD2 PHE A 4 -2.658 0.360 -6.199 1.00 33.03 C ATOM 68 CE1 PHE A 4 -2.731 -2.372 -6.580 1.00 41.11 C ATOM 69 CE2 PHE A 4 -3.847 -0.258 -6.536 1.00 35.43 C ATOM 70 CZ PHE A 4 -3.884 -1.626 -6.728 1.00 4.31 C ATOM 0 H PHE A 4 2.200 0.813 -5.528 1.00 41.44 H new ATOM 0 HA PHE A 4 0.587 -0.013 -7.655 1.00 62.01 H new ATOM 0 HB2 PHE A 4 0.401 -0.392 -5.092 1.00 1.34 H new ATOM 0 HB3 PHE A 4 -0.420 1.156 -5.045 1.00 1.34 H new ATOM 0 HD1 PHE A 4 -0.646 -2.336 -6.130 1.00 24.05 H new ATOM 0 HD2 PHE A 4 -2.635 1.430 -6.052 1.00 33.03 H new ATOM 0 HE1 PHE A 4 -2.756 -3.442 -6.727 1.00 41.11 H new ATOM 0 HE2 PHE A 4 -4.747 0.328 -6.649 1.00 35.43 H new ATOM 0 HZ PHE A 4 -4.812 -2.111 -6.993 1.00 4.31 H new ATOM 80 N TRP A 5 0.643 3.163 -7.240 1.00 2.05 N ATOM 81 CA TRP A 5 0.158 4.444 -7.740 1.00 51.13 C ATOM 82 C TRP A 5 0.218 4.491 -9.263 1.00 40.40 C ATOM 83 O TRP A 5 -0.646 5.084 -9.910 1.00 72.00 O ATOM 84 CB TRP A 5 0.980 5.591 -7.149 1.00 60.52 C ATOM 85 CG TRP A 5 2.334 5.735 -7.775 1.00 62.32 C ATOM 86 CD1 TRP A 5 3.236 4.738 -8.016 1.00 60.21 C ATOM 87 CD2 TRP A 5 2.940 6.947 -8.238 1.00 32.33 C ATOM 88 NE1 TRP A 5 4.366 5.257 -8.601 1.00 10.24 N ATOM 89 CE2 TRP A 5 4.209 6.610 -8.748 1.00 71.10 C ATOM 90 CE3 TRP A 5 2.533 8.283 -8.272 1.00 41.24 C ATOM 91 CZ2 TRP A 5 5.072 7.562 -9.284 1.00 72.02 C ATOM 92 CZ3 TRP A 5 3.391 9.227 -8.805 1.00 32.14 C ATOM 93 CH2 TRP A 5 4.648 8.863 -9.305 1.00 71.14 C ATOM 0 H TRP A 5 1.511 3.220 -6.707 1.00 2.05 H new ATOM 0 HA TRP A 5 -0.882 4.556 -7.432 1.00 51.13 H new ATOM 0 HB2 TRP A 5 0.430 6.524 -7.272 1.00 60.52 H new ATOM 0 HB3 TRP A 5 1.098 5.429 -6.078 1.00 60.52 H new ATOM 0 HD1 TRP A 5 3.084 3.695 -7.781 1.00 60.21 H new ATOM 0 HE1 TRP A 5 5.188 4.722 -8.880 1.00 10.24 H new ATOM 0 HE3 TRP A 5 1.566 8.573 -7.889 1.00 41.24 H new ATOM 0 HZ2 TRP A 5 6.042 7.284 -9.670 1.00 72.02 H new ATOM 0 HZ3 TRP A 5 3.087 10.263 -8.836 1.00 32.14 H new ATOM 0 HH2 TRP A 5 5.295 9.624 -9.715 1.00 71.14 H new ATOM 104 N HIS A 6 1.243 3.864 -9.830 1.00 61.45 N ATOM 105 CA HIS A 6 1.415 3.834 -11.279 1.00 33.04 C ATOM 106 C HIS A 6 1.191 2.426 -11.823 1.00 43.54 C ATOM 107 O HIS A 6 0.602 2.250 -12.890 1.00 23.40 O ATOM 108 CB HIS A 6 2.812 4.324 -11.658 1.00 3.40 C ATOM 109 CG HIS A 6 2.836 5.167 -12.896 1.00 71.43 C ATOM 110 ND1 HIS A 6 2.532 4.673 -14.148 1.00 5.43 N ATOM 111 CD2 HIS A 6 3.128 6.477 -13.070 1.00 74.24 C ATOM 112 CE1 HIS A 6 2.638 5.643 -15.038 1.00 42.43 C ATOM 113 NE2 HIS A 6 2.998 6.748 -14.410 1.00 54.42 N ATOM 0 H HIS A 6 1.967 3.370 -9.309 1.00 61.45 H new ATOM 0 HA HIS A 6 0.673 4.498 -11.723 1.00 33.04 H new ATOM 0 HB2 HIS A 6 3.224 4.899 -10.829 1.00 3.40 H new ATOM 0 HB3 HIS A 6 3.464 3.462 -11.803 1.00 3.40 H new ATOM 0 HD2 HIS A 6 3.411 7.178 -12.299 1.00 74.24 H new ATOM 0 HE1 HIS A 6 2.460 5.549 -16.099 1.00 42.43 H new ATOM 0 HE2 HIS A 6 3.154 7.655 -14.849 1.00 54.42 H new ATOM 121 N ARG A 7 1.666 1.429 -11.085 1.00 20.13 N ATOM 122 CA ARG A 7 1.520 0.038 -11.495 1.00 32.41 C ATOM 123 C ARG A 7 0.070 -0.419 -11.363 1.00 54.51 C ATOM 124 O ARG A 7 -0.590 -0.719 -12.357 1.00 30.30 O ATOM 125 CB ARG A 7 2.427 -0.862 -10.654 1.00 61.41 C ATOM 126 CG ARG A 7 3.884 -0.428 -10.653 1.00 73.20 C ATOM 127 CD ARG A 7 4.785 -1.499 -11.248 1.00 54.13 C ATOM 128 NE ARG A 7 4.561 -1.667 -12.682 1.00 21.43 N ATOM 129 CZ ARG A 7 4.971 -2.727 -13.370 1.00 31.12 C ATOM 130 NH1 ARG A 7 5.621 -3.708 -12.759 1.00 5.54 N ATOM 131 NH2 ARG A 7 4.730 -2.808 -14.672 1.00 53.01 N ATOM 0 H ARG A 7 2.156 1.559 -10.200 1.00 20.13 H new ATOM 0 HA ARG A 7 1.813 -0.038 -12.542 1.00 32.41 H new ATOM 0 HB2 ARG A 7 2.060 -0.876 -9.628 1.00 61.41 H new ATOM 0 HB3 ARG A 7 2.361 -1.883 -11.030 1.00 61.41 H new ATOM 0 HG2 ARG A 7 3.990 0.496 -11.222 1.00 73.20 H new ATOM 0 HG3 ARG A 7 4.200 -0.211 -9.632 1.00 73.20 H new ATOM 0 HD2 ARG A 7 5.828 -1.234 -11.072 1.00 54.13 H new ATOM 0 HD3 ARG A 7 4.607 -2.447 -10.740 1.00 54.13 H new ATOM 0 HE ARG A 7 4.063 -0.931 -13.182 1.00 21.43 H new ATOM 0 HH11 ARG A 7 5.808 -3.650 -11.758 1.00 5.54 H new ATOM 0 HH12 ARG A 7 5.934 -4.520 -13.290 1.00 5.54 H new ATOM 0 HH21 ARG A 7 4.230 -2.056 -15.146 1.00 53.01 H new ATOM 0 HH22 ARG A 7 5.045 -3.622 -15.199 1.00 53.01 H new ATOM 145 N GLY A 8 -0.420 -0.468 -10.128 1.00 11.22 N ATOM 146 CA GLY A 8 -1.788 -0.889 -9.889 1.00 12.35 C ATOM 147 C GLY A 8 -2.796 -0.036 -10.634 1.00 21.22 C ATOM 148 O GLY A 8 -3.936 -0.450 -10.844 1.00 30.44 O ATOM 0 H GLY A 8 0.106 -0.224 -9.289 1.00 11.22 H new ATOM 0 HA2 GLY A 8 -1.903 -1.930 -10.192 1.00 12.35 H new ATOM 0 HA3 GLY A 8 -1.997 -0.843 -8.820 1.00 12.35 H new ATOM 152 N VAL A 9 -2.376 1.160 -11.034 1.00 30.11 N ATOM 153 CA VAL A 9 -3.250 2.074 -11.760 1.00 33.34 C ATOM 154 C VAL A 9 -3.119 1.880 -13.266 1.00 73.50 C ATOM 155 O VAL A 9 -3.940 2.372 -14.041 1.00 1.20 O ATOM 156 CB VAL A 9 -2.939 3.542 -11.413 1.00 71.13 C ATOM 157 CG1 VAL A 9 -3.910 4.475 -12.121 1.00 64.14 C ATOM 158 CG2 VAL A 9 -2.984 3.755 -9.908 1.00 34.23 C ATOM 0 H VAL A 9 -1.436 1.519 -10.868 1.00 30.11 H new ATOM 0 HA VAL A 9 -4.271 1.845 -11.455 1.00 33.34 H new ATOM 0 HB VAL A 9 -1.932 3.773 -11.759 1.00 71.13 H new ATOM 0 HG11 VAL A 9 -3.675 5.508 -11.864 1.00 64.14 H new ATOM 0 HG12 VAL A 9 -3.823 4.341 -13.199 1.00 64.14 H new ATOM 0 HG13 VAL A 9 -4.929 4.246 -11.808 1.00 64.14 H new ATOM 0 HG21 VAL A 9 -2.762 4.798 -9.681 1.00 34.23 H new ATOM 0 HG22 VAL A 9 -3.977 3.506 -9.535 1.00 34.23 H new ATOM 0 HG23 VAL A 9 -2.245 3.114 -9.428 1.00 34.23 H new ATOM 168 N THR A 10 -2.081 1.157 -13.676 1.00 52.22 N ATOM 169 CA THR A 10 -1.842 0.898 -15.090 1.00 64.21 C ATOM 170 C THR A 10 -3.021 0.169 -15.723 1.00 32.40 C ATOM 171 O THR A 10 -3.132 0.089 -16.947 1.00 3.43 O ATOM 172 CB THR A 10 -0.564 0.063 -15.299 1.00 73.44 C ATOM 173 OG1 THR A 10 -0.044 0.285 -16.615 1.00 23.13 O ATOM 174 CG2 THR A 10 -0.849 -1.419 -15.105 1.00 24.12 C ATOM 0 H THR A 10 -1.393 0.741 -13.049 1.00 52.22 H new ATOM 0 HA THR A 10 -1.717 1.867 -15.572 1.00 64.21 H new ATOM 0 HB THR A 10 0.173 0.376 -14.560 1.00 73.44 H new ATOM 0 HG1 THR A 10 -0.785 0.346 -17.254 1.00 23.13 H new ATOM 0 HG21 THR A 10 0.068 -1.989 -15.257 1.00 24.12 H new ATOM 0 HG22 THR A 10 -1.218 -1.589 -14.094 1.00 24.12 H new ATOM 0 HG23 THR A 10 -1.601 -1.742 -15.825 1.00 24.12 H new ATOM 182 N LYS A 11 -3.902 -0.363 -14.882 1.00 52.13 N ATOM 183 CA LYS A 11 -5.076 -1.085 -15.359 1.00 11.42 C ATOM 184 C LYS A 11 -5.842 -0.259 -16.388 1.00 2.03 C ATOM 185 O LYS A 11 -6.307 -0.786 -17.399 1.00 4.04 O ATOM 186 CB LYS A 11 -5.994 -1.437 -14.186 1.00 54.23 C ATOM 187 CG LYS A 11 -7.382 -0.828 -14.296 1.00 4.21 C ATOM 188 CD LYS A 11 -8.264 -1.237 -13.129 1.00 32.42 C ATOM 189 CE LYS A 11 -9.209 -2.366 -13.514 1.00 1.34 C ATOM 190 NZ LYS A 11 -8.747 -3.680 -12.986 1.00 52.35 N ATOM 0 H LYS A 11 -3.825 -0.308 -13.866 1.00 52.13 H new ATOM 0 HA LYS A 11 -4.738 -2.004 -15.837 1.00 11.42 H new ATOM 0 HB2 LYS A 11 -6.086 -2.521 -14.120 1.00 54.23 H new ATOM 0 HB3 LYS A 11 -5.531 -1.100 -13.259 1.00 54.23 H new ATOM 0 HG2 LYS A 11 -7.302 0.259 -14.330 1.00 4.21 H new ATOM 0 HG3 LYS A 11 -7.845 -1.142 -15.231 1.00 4.21 H new ATOM 0 HD2 LYS A 11 -7.640 -1.552 -12.293 1.00 32.42 H new ATOM 0 HD3 LYS A 11 -8.842 -0.377 -12.789 1.00 32.42 H new ATOM 0 HE2 LYS A 11 -10.207 -2.151 -13.131 1.00 1.34 H new ATOM 0 HE3 LYS A 11 -9.289 -2.419 -14.600 1.00 1.34 H new ATOM 0 HZ1 LYS A 11 -9.417 -4.423 -13.269 1.00 52.35 H new ATOM 0 HZ2 LYS A 11 -7.806 -3.897 -13.371 1.00 52.35 H new ATOM 0 HZ3 LYS A 11 -8.695 -3.638 -11.948 1.00 52.35 H new ATOM 204 N ARG A 12 -5.968 1.037 -16.124 1.00 40.51 N ATOM 205 CA ARG A 12 -6.677 1.935 -17.028 1.00 10.43 C ATOM 206 C ARG A 12 -5.762 2.408 -18.153 1.00 43.04 C ATOM 207 O ARG A 12 -6.229 2.885 -19.188 1.00 24.32 O ATOM 208 CB ARG A 12 -7.222 3.141 -16.259 1.00 73.43 C ATOM 209 CG ARG A 12 -6.225 3.743 -15.284 1.00 4.13 C ATOM 210 CD ARG A 12 -6.237 5.263 -15.341 1.00 72.43 C ATOM 211 NE ARG A 12 -7.581 5.806 -15.164 1.00 72.11 N ATOM 212 CZ ARG A 12 -7.883 7.089 -15.328 1.00 43.13 C ATOM 213 NH1 ARG A 12 -6.941 7.956 -15.672 1.00 45.13 N ATOM 214 NH2 ARG A 12 -9.129 7.507 -15.149 1.00 52.20 N ATOM 0 H ARG A 12 -5.589 1.489 -15.292 1.00 40.51 H new ATOM 0 HA ARG A 12 -7.510 1.385 -17.467 1.00 10.43 H new ATOM 0 HB2 ARG A 12 -7.528 3.907 -16.971 1.00 73.43 H new ATOM 0 HB3 ARG A 12 -8.115 2.839 -15.712 1.00 73.43 H new ATOM 0 HG2 ARG A 12 -6.460 3.414 -14.272 1.00 4.13 H new ATOM 0 HG3 ARG A 12 -5.224 3.377 -15.513 1.00 4.13 H new ATOM 0 HD2 ARG A 12 -5.581 5.660 -14.567 1.00 72.43 H new ATOM 0 HD3 ARG A 12 -5.836 5.593 -16.299 1.00 72.43 H new ATOM 0 HE ARG A 12 -8.329 5.165 -14.900 1.00 72.11 H new ATOM 0 HH11 ARG A 12 -5.982 7.638 -15.811 1.00 45.13 H new ATOM 0 HH12 ARG A 12 -7.175 8.941 -15.797 1.00 45.13 H new ATOM 0 HH21 ARG A 12 -9.857 6.843 -14.885 1.00 52.20 H new ATOM 0 HH22 ARG A 12 -9.359 8.493 -15.275 1.00 52.20 H new ATOM 228 N SER A 13 -4.456 2.273 -17.944 1.00 31.21 N ATOM 229 CA SER A 13 -3.475 2.690 -18.939 1.00 30.12 C ATOM 230 C SER A 13 -3.211 1.572 -19.943 1.00 52.33 C ATOM 231 O SER A 13 -2.686 1.811 -21.032 1.00 31.13 O ATOM 232 CB SER A 13 -2.167 3.097 -18.257 1.00 15.31 C ATOM 233 OG SER A 13 -1.950 4.493 -18.364 1.00 0.50 O ATOM 0 H SER A 13 -4.053 1.878 -17.094 1.00 31.21 H new ATOM 0 HA SER A 13 -3.880 3.548 -19.475 1.00 30.12 H new ATOM 0 HB2 SER A 13 -2.196 2.810 -17.206 1.00 15.31 H new ATOM 0 HB3 SER A 13 -1.334 2.560 -18.711 1.00 15.31 H new ATOM 0 HG SER A 13 -1.109 4.728 -17.919 1.00 0.50 H new ATOM 239 N LEU A 14 -3.579 0.352 -19.570 1.00 71.54 N ATOM 240 CA LEU A 14 -3.383 -0.805 -20.438 1.00 0.03 C ATOM 241 C LEU A 14 -4.676 -1.169 -21.161 1.00 1.13 C ATOM 242 O LEU A 14 -4.651 -1.663 -22.288 1.00 24.33 O ATOM 243 CB LEU A 14 -2.887 -2.001 -19.622 1.00 53.53 C ATOM 244 CG LEU A 14 -3.837 -2.515 -18.540 1.00 11.22 C ATOM 245 CD1 LEU A 14 -4.800 -3.541 -19.118 1.00 5.34 C ATOM 246 CD2 LEU A 14 -3.052 -3.111 -17.381 1.00 2.03 C ATOM 0 H LEU A 14 -4.015 0.137 -18.673 1.00 71.54 H new ATOM 0 HA LEU A 14 -2.632 -0.545 -21.184 1.00 0.03 H new ATOM 0 HB2 LEU A 14 -2.673 -2.820 -20.309 1.00 53.53 H new ATOM 0 HB3 LEU A 14 -1.944 -1.727 -19.149 1.00 53.53 H new ATOM 0 HG LEU A 14 -4.419 -1.673 -18.164 1.00 11.22 H new ATOM 0 HD11 LEU A 14 -5.468 -3.895 -18.333 1.00 5.34 H new ATOM 0 HD12 LEU A 14 -5.386 -3.082 -19.914 1.00 5.34 H new ATOM 0 HD13 LEU A 14 -4.236 -4.382 -19.522 1.00 5.34 H new ATOM 0 HD21 LEU A 14 -3.744 -3.472 -16.620 1.00 2.03 H new ATOM 0 HD22 LEU A 14 -2.444 -3.941 -17.742 1.00 2.03 H new ATOM 0 HD23 LEU A 14 -2.404 -2.348 -16.950 1.00 2.03 H new ATOM 258 N SER A 15 -5.805 -0.919 -20.505 1.00 41.12 N ATOM 259 CA SER A 15 -7.108 -1.222 -21.085 1.00 13.33 C ATOM 260 C SER A 15 -7.061 -1.129 -22.607 1.00 23.41 C ATOM 261 O SER A 15 -7.341 -2.092 -23.322 1.00 11.32 O ATOM 262 CB SER A 15 -8.168 -0.264 -20.537 1.00 53.13 C ATOM 263 OG SER A 15 -7.593 0.680 -19.650 1.00 75.30 O ATOM 0 H SER A 15 -5.843 -0.508 -19.572 1.00 41.12 H new ATOM 0 HA SER A 15 -7.372 -2.243 -20.809 1.00 13.33 H new ATOM 0 HB2 SER A 15 -8.653 0.257 -21.362 1.00 53.13 H new ATOM 0 HB3 SER A 15 -8.941 -0.831 -20.019 1.00 53.13 H new ATOM 0 HG SER A 15 -8.188 1.454 -19.565 1.00 75.30 H new ATOM 269 N PRO A 16 -6.697 0.057 -23.116 1.00 11.23 N ATOM 270 CA PRO A 16 -6.603 0.305 -24.558 1.00 33.05 C ATOM 271 C PRO A 16 -5.436 -0.438 -25.199 1.00 12.03 C ATOM 272 O PRO A 16 -4.567 0.171 -25.823 1.00 53.35 O ATOM 273 CB PRO A 16 -6.386 1.818 -24.644 1.00 74.21 C ATOM 274 CG PRO A 16 -5.764 2.186 -23.342 1.00 3.32 C ATOM 275 CD PRO A 16 -6.349 1.248 -22.323 1.00 0.22 C ATOM 0 HA PRO A 16 -7.488 -0.043 -25.090 1.00 33.05 H new ATOM 0 HB2 PRO A 16 -5.737 2.078 -25.480 1.00 74.21 H new ATOM 0 HB3 PRO A 16 -7.328 2.345 -24.796 1.00 74.21 H new ATOM 0 HG2 PRO A 16 -4.679 2.087 -23.386 1.00 3.32 H new ATOM 0 HG3 PRO A 16 -5.979 3.223 -23.086 1.00 3.32 H new ATOM 0 HD2 PRO A 16 -5.633 1.012 -21.536 1.00 0.22 H new ATOM 0 HD3 PRO A 16 -7.225 1.678 -21.838 1.00 0.22 H new ATOM 283 N HIS A 17 -5.422 -1.758 -25.041 1.00 12.25 N ATOM 284 CA HIS A 17 -4.361 -2.584 -25.605 1.00 74.25 C ATOM 285 C HIS A 17 -4.929 -3.878 -26.182 1.00 11.30 C ATOM 286 O HIS A 17 -6.143 -4.026 -26.321 1.00 33.44 O ATOM 287 CB HIS A 17 -3.313 -2.904 -24.540 1.00 22.23 C ATOM 288 CG HIS A 17 -3.746 -3.962 -23.572 1.00 10.01 C ATOM 289 ND1 HIS A 17 -2.859 -4.776 -22.900 1.00 1.03 N ATOM 290 CD2 HIS A 17 -4.981 -4.336 -23.163 1.00 51.31 C ATOM 291 CE1 HIS A 17 -3.530 -5.606 -22.121 1.00 5.22 C ATOM 292 NE2 HIS A 17 -4.819 -5.359 -22.262 1.00 14.03 N ATOM 0 H HIS A 17 -6.133 -2.278 -24.527 1.00 12.25 H new ATOM 0 HA HIS A 17 -3.888 -2.023 -26.411 1.00 74.25 H new ATOM 0 HB2 HIS A 17 -2.395 -3.226 -25.031 1.00 22.23 H new ATOM 0 HB3 HIS A 17 -3.077 -1.994 -23.989 1.00 22.23 H new ATOM 0 HD1 HIS A 17 -1.844 -4.743 -22.990 1.00 1.03 H new ATOM 0 HD2 HIS A 17 -5.919 -3.909 -23.485 1.00 51.31 H new ATOM 0 HE1 HIS A 17 -3.097 -6.358 -21.478 1.00 5.22 H new ATOM 300 N ARG A 18 -4.043 -4.810 -26.517 1.00 1.23 N ATOM 301 CA ARG A 18 -4.456 -6.090 -27.080 1.00 41.50 C ATOM 302 C ARG A 18 -5.583 -6.707 -26.257 1.00 64.43 C ATOM 303 O ARG A 18 -5.372 -7.221 -25.158 1.00 54.12 O ATOM 304 CB ARG A 18 -3.268 -7.051 -27.141 1.00 22.31 C ATOM 305 CG ARG A 18 -2.468 -6.951 -28.429 1.00 50.55 C ATOM 306 CD ARG A 18 -1.636 -8.201 -28.668 1.00 3.32 C ATOM 307 NE ARG A 18 -0.342 -7.890 -29.270 1.00 71.43 N ATOM 308 CZ ARG A 18 0.506 -8.815 -29.706 1.00 4.00 C ATOM 309 NH1 ARG A 18 0.199 -10.101 -29.607 1.00 1.11 N ATOM 310 NH2 ARG A 18 1.665 -8.454 -30.243 1.00 11.23 N ATOM 0 H ARG A 18 -3.034 -4.703 -26.408 1.00 1.23 H new ATOM 0 HA ARG A 18 -4.823 -5.913 -28.091 1.00 41.50 H new ATOM 0 HB2 ARG A 18 -2.608 -6.852 -26.297 1.00 22.31 H new ATOM 0 HB3 ARG A 18 -3.632 -8.072 -27.028 1.00 22.31 H new ATOM 0 HG2 ARG A 18 -3.146 -6.798 -29.269 1.00 50.55 H new ATOM 0 HG3 ARG A 18 -1.814 -6.080 -28.385 1.00 50.55 H new ATOM 0 HD2 ARG A 18 -1.480 -8.719 -27.722 1.00 3.32 H new ATOM 0 HD3 ARG A 18 -2.184 -8.882 -29.319 1.00 3.32 H new ATOM 0 HE ARG A 18 -0.075 -6.910 -29.361 1.00 71.43 H new ATOM 0 HH11 ARG A 18 -0.691 -10.383 -29.195 1.00 1.11 H new ATOM 0 HH12 ARG A 18 0.852 -10.809 -29.943 1.00 1.11 H new ATOM 0 HH21 ARG A 18 1.905 -7.466 -30.321 1.00 11.23 H new ATOM 0 HH22 ARG A 18 2.316 -9.165 -30.577 1.00 11.23 H new ATOM 324 N PRO A 19 -6.808 -6.657 -26.800 1.00 72.20 N ATOM 325 CA PRO A 19 -7.992 -7.207 -26.133 1.00 73.04 C ATOM 326 C PRO A 19 -7.972 -8.731 -26.079 1.00 41.23 C ATOM 327 O PRO A 19 -8.882 -9.354 -25.532 1.00 60.15 O ATOM 328 CB PRO A 19 -9.150 -6.718 -27.007 1.00 73.42 C ATOM 329 CG PRO A 19 -8.547 -6.507 -28.353 1.00 24.43 C ATOM 330 CD PRO A 19 -7.132 -6.060 -28.107 1.00 32.25 C ATOM 0 HA PRO A 19 -8.060 -6.887 -25.093 1.00 73.04 H new ATOM 0 HB2 PRO A 19 -9.955 -7.452 -27.045 1.00 73.42 H new ATOM 0 HB3 PRO A 19 -9.578 -5.795 -26.616 1.00 73.42 H new ATOM 0 HG2 PRO A 19 -8.570 -7.426 -28.939 1.00 24.43 H new ATOM 0 HG3 PRO A 19 -9.101 -5.756 -28.916 1.00 24.43 H new ATOM 0 HD2 PRO A 19 -6.458 -6.412 -28.888 1.00 32.25 H new ATOM 0 HD3 PRO A 19 -7.052 -4.973 -28.083 1.00 32.25 H new ATOM 338 N ARG A 20 -6.929 -9.325 -26.649 1.00 44.43 N ATOM 339 CA ARG A 20 -6.791 -10.776 -26.666 1.00 43.13 C ATOM 340 C ARG A 20 -6.697 -11.330 -25.248 1.00 4.34 C ATOM 341 O ARG A 20 -7.587 -12.047 -24.789 1.00 40.43 O ATOM 342 CB ARG A 20 -5.552 -11.183 -27.467 1.00 53.41 C ATOM 343 CG ARG A 20 -4.865 -12.429 -26.935 1.00 32.52 C ATOM 344 CD ARG A 20 -4.069 -13.134 -28.022 1.00 40.11 C ATOM 345 NE ARG A 20 -4.931 -13.880 -28.935 1.00 64.21 N ATOM 346 CZ ARG A 20 -4.478 -14.555 -29.986 1.00 32.21 C ATOM 347 NH1 ARG A 20 -3.180 -14.578 -30.255 1.00 11.04 N ATOM 348 NH2 ARG A 20 -5.325 -15.210 -30.770 1.00 50.11 N ATOM 0 H ARG A 20 -6.167 -8.824 -27.105 1.00 44.43 H new ATOM 0 HA ARG A 20 -7.677 -11.194 -27.143 1.00 43.13 H new ATOM 0 HB2 ARG A 20 -5.840 -11.352 -28.505 1.00 53.41 H new ATOM 0 HB3 ARG A 20 -4.841 -10.357 -27.464 1.00 53.41 H new ATOM 0 HG2 ARG A 20 -4.201 -12.157 -26.115 1.00 32.52 H new ATOM 0 HG3 ARG A 20 -5.611 -13.112 -26.528 1.00 32.52 H new ATOM 0 HD2 ARG A 20 -3.495 -12.399 -28.585 1.00 40.11 H new ATOM 0 HD3 ARG A 20 -3.352 -13.815 -27.563 1.00 40.11 H new ATOM 0 HE ARG A 20 -5.935 -13.883 -28.756 1.00 64.21 H new ATOM 0 HH11 ARG A 20 -2.526 -14.077 -29.654 1.00 11.04 H new ATOM 0 HH12 ARG A 20 -2.836 -15.097 -31.063 1.00 11.04 H new ATOM 0 HH21 ARG A 20 -6.324 -15.195 -30.566 1.00 50.11 H new ATOM 0 HH22 ARG A 20 -4.977 -15.728 -31.577 1.00 50.11 H new ATOM 362 N HIS A 21 -5.612 -10.993 -24.557 1.00 1.10 N ATOM 363 CA HIS A 21 -5.401 -11.456 -23.190 1.00 74.41 C ATOM 364 C HIS A 21 -6.047 -10.504 -22.188 1.00 61.10 C ATOM 365 O HIS A 21 -6.196 -10.833 -21.011 1.00 71.54 O ATOM 366 CB HIS A 21 -3.906 -11.586 -22.898 1.00 32.13 C ATOM 367 CG HIS A 21 -3.170 -10.283 -22.953 1.00 21.15 C ATOM 368 ND1 HIS A 21 -1.943 -10.086 -22.355 1.00 20.22 N ATOM 369 CD2 HIS A 21 -3.493 -9.108 -23.540 1.00 53.54 C ATOM 370 CE1 HIS A 21 -1.544 -8.845 -22.571 1.00 73.52 C ATOM 371 NE2 HIS A 21 -2.467 -8.230 -23.289 1.00 30.52 N ATOM 0 H HIS A 21 -4.866 -10.401 -24.922 1.00 1.10 H new ATOM 0 HA HIS A 21 -5.869 -12.435 -23.088 1.00 74.41 H new ATOM 0 HB2 HIS A 21 -3.774 -12.027 -21.910 1.00 32.13 H new ATOM 0 HB3 HIS A 21 -3.462 -12.275 -23.617 1.00 32.13 H new ATOM 0 HD1 HIS A 21 -1.424 -10.789 -21.828 1.00 20.22 H new ATOM 0 HD2 HIS A 21 -4.391 -8.899 -24.102 1.00 53.54 H new ATOM 0 HE1 HIS A 21 -0.621 -8.408 -22.220 1.00 73.52 H new ATOM 379 N SER A 22 -6.427 -9.322 -22.662 1.00 72.15 N ATOM 380 CA SER A 22 -7.052 -8.320 -21.807 1.00 74.31 C ATOM 381 C SER A 22 -8.201 -8.929 -21.008 1.00 2.31 C ATOM 382 O SER A 22 -8.564 -8.429 -19.943 1.00 41.41 O ATOM 383 CB SER A 22 -7.565 -7.149 -22.648 1.00 32.52 C ATOM 384 OG SER A 22 -7.508 -5.935 -21.920 1.00 21.14 O ATOM 0 H SER A 22 -6.313 -9.035 -23.634 1.00 72.15 H new ATOM 0 HA SER A 22 -6.300 -7.954 -21.108 1.00 74.31 H new ATOM 0 HB2 SER A 22 -6.969 -7.061 -23.556 1.00 32.52 H new ATOM 0 HB3 SER A 22 -8.592 -7.343 -22.959 1.00 32.52 H new ATOM 0 HG SER A 22 -6.585 -5.766 -21.638 1.00 21.14 H new ATOM 390 N ARG A 23 -8.768 -10.011 -21.530 1.00 34.01 N ATOM 391 CA ARG A 23 -9.876 -10.688 -20.867 1.00 14.11 C ATOM 392 C ARG A 23 -9.405 -11.382 -19.593 1.00 30.44 C ATOM 393 O ARG A 23 -10.171 -11.546 -18.642 1.00 72.32 O ATOM 394 CB ARG A 23 -10.516 -11.708 -21.810 1.00 33.51 C ATOM 395 CG ARG A 23 -11.600 -11.121 -22.699 1.00 11.33 C ATOM 396 CD ARG A 23 -11.901 -12.026 -23.883 1.00 45.54 C ATOM 397 NE ARG A 23 -11.423 -11.457 -25.141 1.00 55.02 N ATOM 398 CZ ARG A 23 -11.480 -12.095 -26.305 1.00 35.43 C ATOM 399 NH1 ARG A 23 -11.992 -13.317 -26.370 1.00 23.00 N ATOM 400 NH2 ARG A 23 -11.026 -11.512 -27.406 1.00 40.42 N ATOM 0 H ARG A 23 -8.479 -10.438 -22.410 1.00 34.01 H new ATOM 0 HA ARG A 23 -10.619 -9.937 -20.597 1.00 14.11 H new ATOM 0 HB2 ARG A 23 -9.740 -12.145 -22.438 1.00 33.51 H new ATOM 0 HB3 ARG A 23 -10.942 -12.519 -21.219 1.00 33.51 H new ATOM 0 HG2 ARG A 23 -12.508 -10.970 -22.115 1.00 11.33 H new ATOM 0 HG3 ARG A 23 -11.286 -10.141 -23.059 1.00 11.33 H new ATOM 0 HD2 ARG A 23 -11.434 -12.998 -23.724 1.00 45.54 H new ATOM 0 HD3 ARG A 23 -12.976 -12.195 -23.946 1.00 45.54 H new ATOM 0 HE ARG A 23 -11.024 -10.519 -25.125 1.00 55.02 H new ATOM 0 HH11 ARG A 23 -12.343 -13.769 -25.525 1.00 23.00 H new ATOM 0 HH12 ARG A 23 -12.035 -13.805 -27.265 1.00 23.00 H new ATOM 0 HH21 ARG A 23 -10.632 -10.572 -27.360 1.00 40.42 H new ATOM 0 HH22 ARG A 23 -11.071 -12.003 -28.299 1.00 40.42 H new ATOM 414 N LEU A 24 -8.140 -11.789 -19.580 1.00 75.10 N ATOM 415 CA LEU A 24 -7.566 -12.467 -18.423 1.00 12.32 C ATOM 416 C LEU A 24 -6.775 -11.491 -17.558 1.00 0.04 C ATOM 417 O LEU A 24 -6.431 -11.798 -16.416 1.00 52.55 O ATOM 418 CB LEU A 24 -6.661 -13.614 -18.876 1.00 13.21 C ATOM 419 CG LEU A 24 -6.987 -14.227 -20.238 1.00 65.32 C ATOM 420 CD1 LEU A 24 -5.802 -15.026 -20.760 1.00 74.13 C ATOM 421 CD2 LEU A 24 -8.226 -15.106 -20.145 1.00 45.03 C ATOM 0 H LEU A 24 -7.493 -11.661 -20.358 1.00 75.10 H new ATOM 0 HA LEU A 24 -8.384 -12.872 -17.827 1.00 12.32 H new ATOM 0 HB2 LEU A 24 -5.633 -13.252 -18.899 1.00 13.21 H new ATOM 0 HB3 LEU A 24 -6.704 -14.403 -18.125 1.00 13.21 H new ATOM 0 HG LEU A 24 -7.192 -13.418 -20.940 1.00 65.32 H new ATOM 0 HD11 LEU A 24 -6.052 -15.455 -21.730 1.00 74.13 H new ATOM 0 HD12 LEU A 24 -4.938 -14.369 -20.865 1.00 74.13 H new ATOM 0 HD13 LEU A 24 -5.566 -15.827 -20.059 1.00 74.13 H new ATOM 0 HD21 LEU A 24 -8.443 -15.534 -21.124 1.00 45.03 H new ATOM 0 HD22 LEU A 24 -8.050 -15.909 -19.429 1.00 45.03 H new ATOM 0 HD23 LEU A 24 -9.074 -14.506 -19.815 1.00 45.03 H new ATOM 433 N GLN A 25 -6.492 -10.315 -18.108 1.00 50.05 N ATOM 434 CA GLN A 25 -5.743 -9.294 -17.386 1.00 3.02 C ATOM 435 C GLN A 25 -6.682 -8.376 -16.610 1.00 20.51 C ATOM 436 O GLN A 25 -6.365 -7.940 -15.503 1.00 71.22 O ATOM 437 CB GLN A 25 -4.894 -8.471 -18.357 1.00 21.33 C ATOM 438 CG GLN A 25 -5.117 -6.972 -18.240 1.00 71.21 C ATOM 439 CD GLN A 25 -4.572 -6.400 -16.947 1.00 5.23 C ATOM 440 OE1 GLN A 25 -3.467 -6.739 -16.521 1.00 61.23 O ATOM 441 NE2 GLN A 25 -5.345 -5.526 -16.313 1.00 42.32 N ATOM 0 H GLN A 25 -6.770 -10.046 -19.052 1.00 50.05 H new ATOM 0 HA GLN A 25 -5.086 -9.796 -16.676 1.00 3.02 H new ATOM 0 HB2 GLN A 25 -3.841 -8.688 -18.180 1.00 21.33 H new ATOM 0 HB3 GLN A 25 -5.117 -8.785 -19.377 1.00 21.33 H new ATOM 0 HG2 GLN A 25 -4.642 -6.471 -19.083 1.00 71.21 H new ATOM 0 HG3 GLN A 25 -6.184 -6.761 -18.305 1.00 71.21 H new ATOM 0 HE21 GLN A 25 -6.254 -5.273 -16.701 1.00 42.32 H new ATOM 0 HE22 GLN A 25 -5.030 -5.107 -15.438 1.00 42.32 H new ATOM 450 N ARG A 26 -7.838 -8.088 -17.198 1.00 13.51 N ATOM 451 CA ARG A 26 -8.823 -7.220 -16.562 1.00 60.42 C ATOM 452 C ARG A 26 -9.101 -7.671 -15.131 1.00 61.12 C ATOM 453 O ARG A 26 -9.611 -6.902 -14.316 1.00 70.40 O ATOM 454 CB ARG A 26 -10.123 -7.214 -17.368 1.00 14.52 C ATOM 455 CG ARG A 26 -11.315 -7.768 -16.605 1.00 14.12 C ATOM 456 CD ARG A 26 -12.577 -7.749 -17.453 1.00 73.42 C ATOM 457 NE ARG A 26 -13.128 -6.403 -17.587 1.00 24.24 N ATOM 458 CZ ARG A 26 -14.137 -6.099 -18.395 1.00 2.42 C ATOM 459 NH1 ARG A 26 -14.703 -7.040 -19.137 1.00 53.32 N ATOM 460 NH2 ARG A 26 -14.582 -4.850 -18.461 1.00 62.21 N ATOM 0 H ARG A 26 -8.116 -8.442 -18.113 1.00 13.51 H new ATOM 0 HA ARG A 26 -8.416 -6.209 -16.533 1.00 60.42 H new ATOM 0 HB2 ARG A 26 -10.344 -6.193 -17.678 1.00 14.52 H new ATOM 0 HB3 ARG A 26 -9.980 -7.799 -18.276 1.00 14.52 H new ATOM 0 HG2 ARG A 26 -11.103 -8.789 -16.289 1.00 14.12 H new ATOM 0 HG3 ARG A 26 -11.474 -7.181 -15.701 1.00 14.12 H new ATOM 0 HD2 ARG A 26 -12.355 -8.150 -18.442 1.00 73.42 H new ATOM 0 HD3 ARG A 26 -13.325 -8.403 -17.005 1.00 73.42 H new ATOM 0 HE ARG A 26 -12.715 -5.655 -17.029 1.00 24.24 H new ATOM 0 HH11 ARG A 26 -14.364 -8.001 -19.088 1.00 53.32 H new ATOM 0 HH12 ARG A 26 -15.478 -6.804 -19.757 1.00 53.32 H new ATOM 0 HH21 ARG A 26 -14.149 -4.123 -17.891 1.00 62.21 H new ATOM 0 HH22 ARG A 26 -15.357 -4.617 -19.082 1.00 62.21 H new TER 474 ARG A 26