USER MOD reduce.3.24.130724 H: found=0, std=0, add=190, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 0 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 NoAdj-H: A 6 PYA H2 : A 6 PYA N : A 5 SER C :(H bumps) USER MOD NoAdj-H: A 6 PYA H : A 6 PYA N : A 5 SER C :(H bumps) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 51:sc= 0.169 USER MOD Single : A 7 THR OG1 : rot 83:sc= 1.22 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -8.429 -3.126 1.499 1.00 0.00 C HETATM 2 O ACE A 0 -8.021 -3.637 2.546 1.00 0.00 O HETATM 3 CH3 ACE A 0 -9.077 -3.964 0.415 1.00 0.00 C HETATM 0 H1 ACE A 0 -10.094 -3.612 0.243 1.00 0.00 H new HETATM 0 H2 ACE A 0 -8.501 -3.875 -0.506 1.00 0.00 H new HETATM 0 H3 ACE A 0 -9.102 -5.008 0.728 1.00 0.00 H new ATOM 4 N TYR A 1 -8.291 -1.840 1.144 1.00 0.00 N ATOM 5 CA TYR A 1 -7.359 -0.883 1.804 1.00 0.00 C ATOM 6 C TYR A 1 -7.995 0.542 1.829 1.00 0.00 C ATOM 7 O TYR A 1 -8.969 0.809 1.116 1.00 0.00 O ATOM 8 CB TYR A 1 -5.997 -0.853 0.987 1.00 0.00 C ATOM 9 CG TYR A 1 -4.723 -0.786 1.839 1.00 0.00 C ATOM 10 CD1 TYR A 1 -4.323 0.388 2.471 1.00 0.00 C ATOM 11 CD2 TYR A 1 -3.981 -1.941 2.023 1.00 0.00 C ATOM 12 CE1 TYR A 1 -3.323 0.339 3.421 1.00 0.00 C ATOM 13 CE2 TYR A 1 -2.959 -1.974 2.947 1.00 0.00 C ATOM 14 CZ TYR A 1 -2.653 -0.841 3.672 1.00 0.00 C ATOM 15 OH TYR A 1 -1.653 -0.876 4.608 1.00 0.00 O ATOM 0 H TYR A 1 -8.825 -1.420 0.383 1.00 0.00 H new ATOM 0 HA TYR A 1 -7.168 -1.199 2.830 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -5.949 -1.743 0.360 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -6.013 0.007 0.318 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -4.791 1.329 2.220 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -4.205 -2.821 1.439 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -3.063 1.231 3.972 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -2.399 -2.884 3.103 1.00 0.00 H new ATOM 0 HH TYR A 1 -1.287 -1.783 4.661 1.00 0.00 H new ATOM 16 N THR A 2 -7.412 1.480 2.618 1.00 0.00 N ATOM 17 CA THR A 2 -7.642 2.924 2.488 1.00 0.00 C ATOM 18 C THR A 2 -6.342 3.610 2.989 1.00 0.00 C ATOM 19 O THR A 2 -5.927 3.408 4.140 1.00 0.00 O ATOM 20 CB THR A 2 -8.846 3.443 3.336 1.00 0.00 C ATOM 21 OG1 THR A 2 -9.063 2.665 4.509 1.00 0.00 O ATOM 22 CG2 THR A 2 -10.150 3.522 2.554 1.00 0.00 C ATOM 0 H THR A 2 -6.763 1.242 3.368 1.00 0.00 H new ATOM 0 HA THR A 2 -7.884 3.152 1.450 1.00 0.00 H new ATOM 0 HB THR A 2 -8.555 4.454 3.621 1.00 0.00 H new ATOM 0 HG1 THR A 2 -9.825 3.029 5.007 1.00 0.00 H new ATOM 0 HG21 THR A 2 -10.943 3.890 3.205 1.00 0.00 H new ATOM 0 HG22 THR A 2 -10.028 4.202 1.711 1.00 0.00 H new ATOM 0 HG23 THR A 2 -10.414 2.531 2.186 1.00 0.00 H new ATOM 23 N VAL A 3 -5.780 4.476 2.125 1.00 0.00 N ATOM 24 CA VAL A 3 -4.708 5.453 2.528 1.00 0.00 C ATOM 25 C VAL A 3 -5.158 6.782 1.777 1.00 0.00 C ATOM 26 O VAL A 3 -5.001 6.748 0.551 1.00 0.00 O ATOM 27 CB VAL A 3 -3.174 5.113 2.289 1.00 0.00 C ATOM 28 CG1 VAL A 3 -2.174 6.070 3.017 1.00 0.00 C ATOM 29 CG2 VAL A 3 -2.712 3.656 2.566 1.00 0.00 C ATOM 0 H VAL A 3 -6.039 4.532 1.140 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.672 5.487 3.617 1.00 0.00 H new ATOM 0 HB VAL A 3 -3.135 5.265 1.210 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.151 5.763 2.797 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.329 7.091 2.669 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -2.344 6.024 4.093 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -1.645 3.568 2.362 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -2.904 3.406 3.609 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -3.263 2.971 1.922 1.00 0.00 H new ATOM 30 N PRO A 4 -5.717 7.927 2.339 1.00 0.00 N ATOM 31 CA PRO A 4 -6.131 9.132 1.548 1.00 0.00 C ATOM 32 C PRO A 4 -7.242 8.775 0.513 1.00 0.00 C ATOM 33 O PRO A 4 -8.375 8.460 0.896 1.00 0.00 O ATOM 34 CB PRO A 4 -6.547 10.163 2.615 1.00 0.00 C ATOM 35 CG PRO A 4 -6.822 9.356 3.879 1.00 0.00 C ATOM 36 CD PRO A 4 -5.829 8.206 3.785 1.00 0.00 C ATOM 0 HA PRO A 4 -5.337 9.540 0.923 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -5.757 10.895 2.782 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -7.433 10.715 2.302 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -6.664 9.951 4.778 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -7.851 8.997 3.911 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -4.864 8.480 4.212 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -6.183 7.331 4.331 1.00 0.00 H new ATOM 37 N SER A 5 -6.835 8.751 -0.771 1.00 0.00 N ATOM 38 CA SER A 5 -7.629 8.161 -1.886 1.00 0.00 C ATOM 39 C SER A 5 -6.830 6.998 -2.571 1.00 0.00 C ATOM 40 O SER A 5 -6.482 7.051 -3.759 1.00 0.00 O ATOM 41 CB SER A 5 -8.052 9.316 -2.812 1.00 0.00 C ATOM 42 OG SER A 5 -6.912 9.894 -3.435 1.00 0.00 O ATOM 0 H SER A 5 -5.942 9.141 -1.074 1.00 0.00 H new ATOM 0 HA SER A 5 -8.543 7.679 -1.540 1.00 0.00 H new ATOM 0 HB2 SER A 5 -8.742 8.948 -3.571 1.00 0.00 H new ATOM 0 HB3 SER A 5 -8.585 10.074 -2.238 1.00 0.00 H new ATOM 0 HG SER A 5 -6.372 9.188 -3.849 1.00 0.00 H new HETATM 43 C1 PYA A 6 -1.844 1.695 -8.073 1.00 0.00 C HETATM 44 C2 PYA A 6 -2.839 0.771 -7.888 1.00 0.00 C HETATM 45 C3 PYA A 6 -3.683 0.903 -6.807 1.00 0.00 C HETATM 46 N4 PYA A 6 -3.564 1.878 -5.954 1.00 0.00 N HETATM 47 C4A PYA A 6 -2.630 2.802 -6.068 1.00 0.00 C HETATM 48 C4B PYA A 6 -2.497 3.864 -5.143 1.00 0.00 C HETATM 49 N5 PYA A 6 -3.282 3.990 -4.092 1.00 0.00 N HETATM 50 C6 PYA A 6 -3.199 4.985 -3.240 1.00 0.00 C HETATM 51 C7 PYA A 6 -2.214 5.948 -3.393 1.00 0.00 C HETATM 52 C8 PYA A 6 -1.332 5.857 -4.439 1.00 0.00 C HETATM 53 C8A PYA A 6 -1.461 4.820 -5.341 1.00 0.00 C HETATM 54 C9 PYA A 6 -0.597 4.711 -6.417 1.00 0.00 C HETATM 55 C10 PYA A 6 -0.724 3.681 -7.318 1.00 0.00 C HETATM 56 C1A PYA A 6 -1.720 2.730 -7.166 1.00 0.00 C HETATM 57 CB PYA A 6 -4.134 5.054 -1.988 1.00 0.00 C HETATM 58 CA PYA A 6 -5.681 4.779 -2.158 1.00 0.00 C HETATM 59 N PYA A 6 -6.539 5.937 -1.771 1.00 0.00 N HETATM 60 C PYA A 6 -6.211 3.506 -1.458 1.00 0.00 C HETATM 61 O PYA A 6 -5.700 3.078 -0.416 1.00 0.00 O HETATM 0 HC2 PYA A 6 -2.961 -0.057 -8.586 1.00 0.00 H new HETATM 0 HB3 PYA A 6 -4.024 6.047 -1.552 1.00 0.00 H new HETATM 0 HB2 PYA A 6 -3.754 4.341 -1.256 1.00 0.00 H new HETATM 0 HA PYA A 6 -5.761 4.613 -3.232 1.00 0.00 H new HETATM 0 H9 PYA A 6 0.193 5.450 -6.551 1.00 0.00 H new HETATM 0 H8 PYA A 6 -0.538 6.595 -4.557 1.00 0.00 H new HETATM 0 H7 PYA A 6 -2.141 6.774 -2.685 1.00 0.00 H new HETATM 0 H3 PYA A 6 -4.475 0.168 -6.662 1.00 0.00 H new HETATM 0 H10 PYA A 6 -0.035 3.612 -8.160 1.00 0.00 H new HETATM 0 H1 PYA A 6 -1.163 1.615 -8.920 1.00 0.00 H new ATOM 62 N THR A 7 -7.240 2.901 -2.100 1.00 0.00 N ATOM 63 CA THR A 7 -7.753 1.554 -1.763 1.00 0.00 C ATOM 64 C THR A 7 -7.045 0.585 -2.770 1.00 0.00 C ATOM 65 O THR A 7 -7.292 0.708 -3.976 1.00 0.00 O ATOM 66 CB THR A 7 -9.314 1.467 -1.791 1.00 0.00 C ATOM 67 OG1 THR A 7 -9.659 0.162 -1.350 1.00 0.00 O ATOM 68 CG2 THR A 7 -10.138 1.725 -3.079 1.00 0.00 C ATOM 0 H THR A 7 -7.740 3.340 -2.873 1.00 0.00 H new ATOM 0 HA THR A 7 -7.521 1.281 -0.734 1.00 0.00 H new ATOM 0 HB THR A 7 -9.589 2.323 -1.174 1.00 0.00 H new ATOM 0 HG1 THR A 7 -9.664 0.138 -0.370 1.00 0.00 H new ATOM 0 HG21 THR A 7 -11.200 1.609 -2.861 1.00 0.00 H new ATOM 0 HG22 THR A 7 -9.949 2.738 -3.435 1.00 0.00 H new ATOM 0 HG23 THR A 7 -9.845 1.010 -3.848 1.00 0.00 H new ATOM 69 N PHE A 8 -6.176 -0.321 -2.285 1.00 0.00 N ATOM 70 CA PHE A 8 -5.260 -1.146 -3.119 1.00 0.00 C ATOM 71 C PHE A 8 -5.990 -2.518 -3.350 1.00 0.00 C ATOM 72 O PHE A 8 -7.030 -2.504 -4.018 1.00 0.00 O ATOM 73 CB PHE A 8 -3.843 -1.152 -2.450 1.00 0.00 C ATOM 74 CG PHE A 8 -3.054 0.163 -2.317 1.00 0.00 C ATOM 75 CD1 PHE A 8 -3.257 0.966 -1.204 1.00 0.00 C ATOM 76 CD2 PHE A 8 -2.070 0.510 -3.235 1.00 0.00 C ATOM 77 CE1 PHE A 8 -2.462 2.070 -0.994 1.00 0.00 C ATOM 78 CE2 PHE A 8 -1.277 1.617 -3.013 1.00 0.00 C ATOM 79 CZ PHE A 8 -1.465 2.391 -1.889 1.00 0.00 C ATOM 0 H PHE A 8 -6.083 -0.509 -1.287 1.00 0.00 H new ATOM 0 HA PHE A 8 -5.051 -0.762 -4.118 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -3.958 -1.565 -1.448 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -3.221 -1.849 -3.012 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -4.040 0.724 -0.501 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -1.926 -0.087 -4.123 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -2.621 2.688 -0.123 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -0.506 1.878 -3.723 1.00 0.00 H new ATOM 0 HZ PHE A 8 -0.832 3.248 -1.710 1.00 0.00 H new ATOM 80 N SER A 9 -5.478 -3.656 -2.815 1.00 0.00 N ATOM 81 CA SER A 9 -6.100 -4.989 -2.836 1.00 0.00 C ATOM 82 C SER A 9 -5.589 -5.688 -1.564 1.00 0.00 C ATOM 83 O SER A 9 -4.399 -5.945 -1.354 1.00 0.00 O ATOM 84 CB SER A 9 -5.726 -5.839 -4.050 1.00 0.00 C ATOM 85 OG SER A 9 -6.143 -5.199 -5.248 1.00 0.00 O ATOM 0 H SER A 9 -4.577 -3.660 -2.336 1.00 0.00 H new ATOM 0 HA SER A 9 -7.183 -4.876 -2.887 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.648 -6.000 -4.072 1.00 0.00 H new ATOM 0 HB3 SER A 9 -6.193 -6.821 -3.973 1.00 0.00 H new ATOM 0 HG SER A 9 -5.896 -5.753 -6.018 1.00 0.00 H new ATOM 86 N ARG A 10 -6.586 -5.960 -0.739 1.00 0.00 N ATOM 87 CA ARG A 10 -6.570 -6.824 0.468 1.00 0.00 C ATOM 88 C ARG A 10 -5.223 -7.102 1.233 1.00 0.00 C ATOM 89 O ARG A 10 -4.738 -8.238 1.310 1.00 0.00 O ATOM 90 CB ARG A 10 -7.403 -8.110 0.104 1.00 0.00 C ATOM 91 CG ARG A 10 -8.949 -8.039 0.267 1.00 0.00 C ATOM 92 CD ARG A 10 -9.740 -9.308 -0.110 1.00 0.00 C ATOM 93 NE ARG A 10 -9.701 -10.367 0.940 1.00 0.00 N ATOM 94 CZ ARG A 10 -10.354 -11.557 0.906 1.00 0.00 C ATOM 95 NH1 ARG A 10 -11.153 -11.994 -0.078 1.00 0.00 N ATOM 96 NH2 ARG A 10 -10.187 -12.360 1.942 1.00 0.00 N ATOM 0 H ARG A 10 -7.511 -5.558 -0.893 1.00 0.00 H new ATOM 0 HA ARG A 10 -7.022 -6.236 1.266 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -7.186 -8.368 -0.933 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -7.038 -8.932 0.720 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -9.172 -7.794 1.306 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -9.319 -7.213 -0.341 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -10.778 -9.036 -0.302 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -9.340 -9.714 -1.039 1.00 0.00 H new ATOM 0 HE ARG A 10 -9.128 -10.179 1.763 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -11.316 -11.412 -0.899 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -11.598 -12.909 -0.005 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -9.590 -12.074 2.718 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -10.655 -13.266 1.966 1.00 0.00 H new ATOM 97 N SER A 11 -4.689 -6.018 1.853 1.00 0.00 N ATOM 98 CA SER A 11 -3.482 -6.008 2.765 1.00 0.00 C ATOM 99 C SER A 11 -2.099 -6.396 2.171 1.00 0.00 C ATOM 100 O SER A 11 -1.122 -5.720 2.512 1.00 0.00 O ATOM 101 CB SER A 11 -3.711 -6.714 4.124 1.00 0.00 C ATOM 102 OG SER A 11 -2.690 -6.363 5.050 1.00 0.00 O ATOM 0 H SER A 11 -5.090 -5.087 1.737 1.00 0.00 H new ATOM 0 HA SER A 11 -3.398 -4.933 2.927 1.00 0.00 H new ATOM 0 HB2 SER A 11 -4.685 -6.434 4.525 1.00 0.00 H new ATOM 0 HB3 SER A 11 -3.724 -7.794 3.981 1.00 0.00 H new ATOM 0 HG SER A 11 -2.852 -6.817 5.903 1.00 0.00 H new ATOM 103 N ASP A 12 -2.004 -7.423 1.299 1.00 0.00 N ATOM 104 CA ASP A 12 -0.784 -7.768 0.494 1.00 0.00 C ATOM 105 C ASP A 12 -0.035 -6.657 -0.295 1.00 0.00 C ATOM 106 O ASP A 12 1.152 -6.859 -0.577 1.00 0.00 O ATOM 107 CB ASP A 12 -1.144 -8.916 -0.493 1.00 0.00 C ATOM 108 CG ASP A 12 -1.315 -10.297 0.148 1.00 0.00 C ATOM 109 OD1 ASP A 12 -0.293 -10.945 0.465 1.00 0.00 O ATOM 110 OD2 ASP A 12 -2.470 -10.736 0.335 1.00 0.00 O ATOM 0 H ASP A 12 -2.783 -8.057 1.122 1.00 0.00 H new ATOM 0 HA ASP A 12 -0.065 -8.032 1.269 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -2.069 -8.655 -1.007 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -0.364 -8.979 -1.252 1.00 0.00 H new ATOM 111 N GLU A 13 -0.715 -5.555 -0.657 1.00 0.00 N ATOM 112 CA GLU A 13 -0.199 -4.542 -1.610 1.00 0.00 C ATOM 113 C GLU A 13 0.656 -3.466 -0.883 1.00 0.00 C ATOM 114 O GLU A 13 1.853 -3.470 -1.169 1.00 0.00 O ATOM 115 CB GLU A 13 -1.334 -3.959 -2.488 1.00 0.00 C ATOM 116 CG GLU A 13 -2.171 -4.876 -3.407 1.00 0.00 C ATOM 117 CD GLU A 13 -1.459 -5.333 -4.678 1.00 0.00 C ATOM 118 OE1 GLU A 13 -1.362 -4.534 -5.634 1.00 0.00 O ATOM 119 OE2 GLU A 13 -0.996 -6.494 -4.726 1.00 0.00 O ATOM 0 H GLU A 13 -1.644 -5.336 -0.298 1.00 0.00 H new ATOM 0 HA GLU A 13 0.480 -5.036 -2.305 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -2.030 -3.454 -1.818 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -0.888 -3.192 -3.121 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -2.473 -5.757 -2.840 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -3.083 -4.350 -3.688 1.00 0.00 H new ATOM 120 N LEU A 14 0.141 -2.598 0.044 1.00 0.00 N ATOM 121 CA LEU A 14 0.980 -1.574 0.755 1.00 0.00 C ATOM 122 C LEU A 14 2.217 -2.127 1.550 1.00 0.00 C ATOM 123 O LEU A 14 3.214 -1.405 1.618 1.00 0.00 O ATOM 124 CB LEU A 14 0.103 -0.614 1.626 1.00 0.00 C ATOM 125 CG LEU A 14 0.695 0.803 2.013 1.00 0.00 C ATOM 126 CD1 LEU A 14 0.580 1.891 0.915 1.00 0.00 C ATOM 127 CD2 LEU A 14 0.159 1.343 3.359 1.00 0.00 C ATOM 0 H LEU A 14 -0.842 -2.586 0.315 1.00 0.00 H new ATOM 0 HA LEU A 14 1.434 -0.999 -0.052 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.835 -0.448 1.096 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.142 -1.136 2.551 1.00 0.00 H new ATOM 0 HG LEU A 14 1.759 0.594 2.123 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.014 2.822 1.279 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.115 1.566 0.023 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.470 2.051 0.670 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.605 2.316 3.564 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.925 1.444 3.305 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.419 0.650 4.159 1.00 0.00 H new ATOM 128 N ALA A 15 2.142 -3.352 2.118 1.00 0.00 N ATOM 129 CA ALA A 15 3.327 -4.089 2.643 1.00 0.00 C ATOM 130 C ALA A 15 4.350 -4.601 1.574 1.00 0.00 C ATOM 131 O ALA A 15 5.543 -4.654 1.889 1.00 0.00 O ATOM 132 CB ALA A 15 2.785 -5.245 3.496 1.00 0.00 C ATOM 0 H ALA A 15 1.265 -3.861 2.228 1.00 0.00 H new ATOM 0 HA ALA A 15 3.923 -3.383 3.221 1.00 0.00 H new ATOM 0 HB1 ALA A 15 3.618 -5.817 3.905 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.185 -4.844 4.313 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.167 -5.895 2.877 1.00 0.00 H new ATOM 133 N LYS A 16 3.891 -4.920 0.338 1.00 0.00 N ATOM 134 CA LYS A 16 4.739 -5.169 -0.868 1.00 0.00 C ATOM 135 C LYS A 16 5.365 -3.816 -1.399 1.00 0.00 C ATOM 136 O LYS A 16 6.594 -3.698 -1.373 1.00 0.00 O ATOM 137 CB LYS A 16 3.849 -6.041 -1.822 1.00 0.00 C ATOM 138 CG LYS A 16 4.431 -6.432 -3.200 1.00 0.00 C ATOM 139 CD LYS A 16 3.563 -7.420 -4.005 1.00 0.00 C ATOM 140 CE LYS A 16 4.151 -7.778 -5.378 1.00 0.00 C ATOM 141 NZ LYS A 16 3.269 -8.724 -6.080 1.00 0.00 N ATOM 0 H LYS A 16 2.895 -5.015 0.141 1.00 0.00 H new ATOM 0 HA LYS A 16 5.650 -5.743 -0.699 1.00 0.00 H new ATOM 0 HB2 LYS A 16 3.594 -6.960 -1.294 1.00 0.00 H new ATOM 0 HB3 LYS A 16 2.917 -5.503 -1.994 1.00 0.00 H new ATOM 0 HG2 LYS A 16 4.571 -5.527 -3.791 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.417 -6.872 -3.052 1.00 0.00 H new ATOM 0 HD2 LYS A 16 3.434 -8.334 -3.425 1.00 0.00 H new ATOM 0 HD3 LYS A 16 2.572 -6.989 -4.145 1.00 0.00 H new ATOM 0 HE2 LYS A 16 4.275 -6.874 -5.975 1.00 0.00 H new ATOM 0 HE3 LYS A 16 5.141 -8.217 -5.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 3.678 -8.958 -7.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 3.172 -9.592 -5.516 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.333 -8.292 -6.214 1.00 0.00 H new ATOM 142 N LEU A 17 4.534 -2.815 -1.790 1.00 0.00 N ATOM 143 CA LEU A 17 4.925 -1.442 -2.188 1.00 0.00 C ATOM 144 C LEU A 17 5.824 -0.644 -1.181 1.00 0.00 C ATOM 145 O LEU A 17 6.752 0.003 -1.678 1.00 0.00 O ATOM 146 CB LEU A 17 3.676 -0.627 -2.648 1.00 0.00 C ATOM 147 CG LEU A 17 2.899 -0.956 -3.986 1.00 0.00 C ATOM 148 CD1 LEU A 17 2.042 -2.254 -3.970 1.00 0.00 C ATOM 149 CD2 LEU A 17 1.991 0.223 -4.430 1.00 0.00 C ATOM 0 H LEU A 17 3.524 -2.953 -1.838 1.00 0.00 H new ATOM 0 HA LEU A 17 5.598 -1.586 -3.033 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.947 -0.688 -1.840 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.990 0.415 -2.716 1.00 0.00 H new ATOM 0 HG LEU A 17 3.706 -1.122 -4.700 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.555 -2.380 -4.937 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.685 -3.112 -3.773 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.285 -2.181 -3.189 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.475 -0.043 -5.353 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.258 0.431 -3.651 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.602 1.110 -4.599 1.00 0.00 H new ATOM 150 N LEU A 18 5.597 -0.696 0.163 1.00 0.00 N ATOM 151 CA LEU A 18 6.539 -0.113 1.179 1.00 0.00 C ATOM 152 C LEU A 18 7.961 -0.771 1.245 1.00 0.00 C ATOM 153 O LEU A 18 8.927 -0.033 1.461 1.00 0.00 O ATOM 154 CB LEU A 18 5.897 -0.042 2.606 1.00 0.00 C ATOM 155 CG LEU A 18 4.723 0.985 2.843 1.00 0.00 C ATOM 156 CD1 LEU A 18 3.818 0.576 4.029 1.00 0.00 C ATOM 157 CD2 LEU A 18 5.147 2.470 2.991 1.00 0.00 C ATOM 0 H LEU A 18 4.772 -1.134 0.573 1.00 0.00 H new ATOM 0 HA LEU A 18 6.711 0.898 0.811 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.525 -1.036 2.854 1.00 0.00 H new ATOM 0 HB3 LEU A 18 6.690 0.188 3.317 1.00 0.00 H new ATOM 0 HG LEU A 18 4.158 0.930 1.913 1.00 0.00 H new ATOM 0 HD11 LEU A 18 3.025 1.313 4.153 1.00 0.00 H new ATOM 0 HD12 LEU A 18 3.377 -0.401 3.830 1.00 0.00 H new ATOM 0 HD13 LEU A 18 4.413 0.527 4.941 1.00 0.00 H new ATOM 0 HD21 LEU A 18 4.262 3.087 3.150 1.00 0.00 H new ATOM 0 HD22 LEU A 18 5.819 2.573 3.843 1.00 0.00 H new ATOM 0 HD23 LEU A 18 5.658 2.795 2.084 1.00 0.00 H new ATOM 158 N ARG A 19 8.075 -2.107 1.026 1.00 0.00 N ATOM 159 CA ARG A 19 9.374 -2.835 0.833 1.00 0.00 C ATOM 160 C ARG A 19 10.229 -2.355 -0.396 1.00 0.00 C ATOM 161 O ARG A 19 11.440 -2.192 -0.212 1.00 0.00 O ATOM 162 CB ARG A 19 9.158 -4.389 0.797 1.00 0.00 C ATOM 163 CG ARG A 19 8.694 -5.135 2.082 1.00 0.00 C ATOM 164 CD ARG A 19 9.786 -5.471 3.112 1.00 0.00 C ATOM 165 NE ARG A 19 9.201 -6.180 4.284 1.00 0.00 N ATOM 166 CZ ARG A 19 8.909 -5.641 5.498 1.00 0.00 C ATOM 167 NH1 ARG A 19 9.097 -4.363 5.859 1.00 0.00 N ATOM 168 NH2 ARG A 19 8.392 -6.449 6.403 1.00 0.00 N ATOM 0 H ARG A 19 7.263 -2.723 0.977 1.00 0.00 H new ATOM 0 HA ARG A 19 9.969 -2.576 1.709 1.00 0.00 H new ATOM 0 HB2 ARG A 19 8.425 -4.598 0.017 1.00 0.00 H new ATOM 0 HB3 ARG A 19 10.098 -4.841 0.480 1.00 0.00 H new ATOM 0 HG2 ARG A 19 7.936 -4.527 2.575 1.00 0.00 H new ATOM 0 HG3 ARG A 19 8.211 -6.065 1.781 1.00 0.00 H new ATOM 0 HD2 ARG A 19 10.551 -6.093 2.649 1.00 0.00 H new ATOM 0 HD3 ARG A 19 10.277 -4.555 3.442 1.00 0.00 H new ATOM 0 HE ARG A 19 8.998 -7.172 4.164 1.00 0.00 H new ATOM 0 HH11 ARG A 19 9.493 -3.698 5.194 1.00 0.00 H new ATOM 0 HH12 ARG A 19 8.844 -4.056 6.798 1.00 0.00 H new ATOM 0 HH21 ARG A 19 8.229 -7.430 6.177 1.00 0.00 H new ATOM 0 HH22 ARG A 19 8.156 -6.093 7.329 1.00 0.00 H new ATOM 169 N LEU A 20 9.616 -2.108 -1.587 1.00 0.00 N ATOM 170 CA LEU A 20 10.278 -1.443 -2.751 1.00 0.00 C ATOM 171 C LEU A 20 10.531 0.090 -2.579 1.00 0.00 C ATOM 172 O LEU A 20 11.674 0.514 -2.780 1.00 0.00 O ATOM 173 CB LEU A 20 9.506 -1.770 -4.089 1.00 0.00 C ATOM 174 CG LEU A 20 9.810 -3.129 -4.812 1.00 0.00 C ATOM 175 CD1 LEU A 20 8.604 -3.594 -5.667 1.00 0.00 C ATOM 176 CD2 LEU A 20 11.092 -3.088 -5.691 1.00 0.00 C ATOM 0 H LEU A 20 8.646 -2.364 -1.770 1.00 0.00 H new ATOM 0 HA LEU A 20 11.279 -1.871 -2.805 1.00 0.00 H new ATOM 0 HB2 LEU A 20 8.438 -1.741 -3.872 1.00 0.00 H new ATOM 0 HB3 LEU A 20 9.710 -0.965 -4.795 1.00 0.00 H new ATOM 0 HG LEU A 20 9.989 -3.849 -4.014 1.00 0.00 H new ATOM 0 HD11 LEU A 20 8.846 -4.538 -6.155 1.00 0.00 H new ATOM 0 HD12 LEU A 20 7.734 -3.730 -5.025 1.00 0.00 H new ATOM 0 HD13 LEU A 20 8.382 -2.841 -6.423 1.00 0.00 H new ATOM 0 HD21 LEU A 20 11.242 -4.060 -6.161 1.00 0.00 H new ATOM 0 HD22 LEU A 20 10.980 -2.325 -6.462 1.00 0.00 H new ATOM 0 HD23 LEU A 20 11.953 -2.850 -5.067 1.00 0.00 H new ATOM 177 N HIS A 21 9.480 0.886 -2.258 1.00 0.00 N ATOM 178 CA HIS A 21 9.497 2.370 -2.316 1.00 0.00 C ATOM 179 C HIS A 21 8.695 2.866 -1.087 1.00 0.00 C ATOM 180 O HIS A 21 7.511 2.533 -0.944 1.00 0.00 O ATOM 181 CB HIS A 21 8.846 2.850 -3.649 1.00 0.00 C ATOM 182 CG HIS A 21 9.730 2.718 -4.884 1.00 0.00 C ATOM 183 ND1 HIS A 21 10.739 3.602 -5.227 1.00 0.00 N ATOM 184 CD2 HIS A 21 9.610 1.712 -5.858 1.00 0.00 C ATOM 185 CE1 HIS A 21 11.155 3.039 -6.404 1.00 0.00 C ATOM 186 NE2 HIS A 21 10.542 1.902 -6.863 1.00 0.00 N ATOM 0 H HIS A 21 8.584 0.510 -1.947 1.00 0.00 H new ATOM 0 HA HIS A 21 10.512 2.768 -2.292 1.00 0.00 H new ATOM 0 HB2 HIS A 21 7.931 2.281 -3.814 1.00 0.00 H new ATOM 0 HB3 HIS A 21 8.556 3.895 -3.538 1.00 0.00 H new ATOM 0 HD2 HIS A 21 8.892 0.905 -5.827 1.00 0.00 H new ATOM 0 HE1 HIS A 21 11.960 3.488 -6.967 1.00 0.00 H new ATOM 0 HE2 HIS A 21 10.721 1.353 -7.704 1.00 0.00 H new ATOM 187 N ALA A 22 9.362 3.653 -0.216 1.00 0.00 N ATOM 188 CA ALA A 22 8.765 4.220 1.032 1.00 0.00 C ATOM 189 C ALA A 22 8.820 5.773 1.164 1.00 0.00 C ATOM 190 O ALA A 22 7.796 6.339 1.563 1.00 0.00 O ATOM 191 CB ALA A 22 9.382 3.495 2.240 1.00 0.00 C ATOM 0 H ALA A 22 10.337 3.920 -0.352 1.00 0.00 H new ATOM 0 HA ALA A 22 7.692 4.034 0.987 1.00 0.00 H new ATOM 0 HB1 ALA A 22 8.958 3.896 3.161 1.00 0.00 H new ATOM 0 HB2 ALA A 22 9.165 2.429 2.175 1.00 0.00 H new ATOM 0 HB3 ALA A 22 10.462 3.646 2.242 1.00 0.00 H new ATOM 192 N GLY A 23 9.961 6.439 0.854 1.00 0.00 N ATOM 193 CA GLY A 23 10.111 7.909 0.947 1.00 0.00 C ATOM 194 C GLY A 23 10.612 8.326 2.334 1.00 0.00 C ATOM 195 O GLY A 23 9.822 8.627 3.226 1.00 0.00 O ATOM 0 H GLY A 23 10.805 5.967 0.531 1.00 0.00 H new ATOM 0 HA2 GLY A 23 10.810 8.255 0.185 1.00 0.00 H new ATOM 0 HA3 GLY A 23 9.154 8.389 0.743 1.00 0.00 H new HETATM 196 N NH2 A 24 11.920 8.352 2.546 1.00 0.00 N TER 197 NH2 A 24