USER MOD reduce.3.24.130724 H: found=0, std=0, add=166, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 166 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 Single : A 1 TYR N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= -1.42! USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= -0.271 K(o=-0.27,f=-2.5!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 2.638 13.865 6.365 1.00 0.00 N ATOM 2 CA TYR A 1 2.863 12.782 5.409 1.00 0.00 C ATOM 3 C TYR A 1 3.190 11.494 6.129 1.00 0.00 C ATOM 4 O TYR A 1 2.366 10.574 6.218 1.00 0.00 O ATOM 5 CB TYR A 1 4.034 13.134 4.445 1.00 0.00 C ATOM 6 CG TYR A 1 4.440 12.086 3.403 1.00 0.00 C ATOM 7 CD1 TYR A 1 3.694 10.913 3.258 1.00 0.00 C ATOM 8 CD2 TYR A 1 5.570 12.289 2.601 1.00 0.00 C ATOM 9 CE1 TYR A 1 4.087 9.939 2.341 1.00 0.00 C ATOM 10 CE2 TYR A 1 5.960 11.312 1.687 1.00 0.00 C ATOM 11 CZ TYR A 1 5.221 10.140 1.555 1.00 0.00 C ATOM 12 OH TYR A 1 5.606 9.186 0.658 1.00 0.00 O ATOM 0 H1 TYR A 1 2.415 14.741 5.851 1.00 0.00 H new ATOM 0 H2 TYR A 1 1.844 13.618 6.989 1.00 0.00 H new ATOM 0 H3 TYR A 1 3.495 14.008 6.936 1.00 0.00 H new ATOM 0 HA TYR A 1 1.946 12.653 4.834 1.00 0.00 H new ATOM 0 HB2 TYR A 1 3.768 14.048 3.915 1.00 0.00 H new ATOM 0 HB3 TYR A 1 4.911 13.361 5.052 1.00 0.00 H new ATOM 0 HD1 TYR A 1 2.810 10.760 3.859 1.00 0.00 H new ATOM 0 HD2 TYR A 1 6.139 13.203 2.691 1.00 0.00 H new ATOM 0 HE1 TYR A 1 3.513 9.030 2.240 1.00 0.00 H new ATOM 0 HE2 TYR A 1 6.839 11.465 1.079 1.00 0.00 H new ATOM 0 HH TYR A 1 6.415 9.483 0.191 1.00 0.00 H new ATOM 24 N SER A 2 4.390 11.408 6.673 1.00 0.00 N ATOM 25 CA SER A 2 4.784 10.272 7.501 1.00 0.00 C ATOM 26 C SER A 2 4.948 9.012 6.684 1.00 0.00 C ATOM 27 O SER A 2 3.995 8.440 6.146 1.00 0.00 O ATOM 28 CB SER A 2 3.776 10.065 8.662 1.00 0.00 C ATOM 29 OG SER A 2 4.402 9.595 9.861 1.00 0.00 O ATOM 0 H SER A 2 5.117 12.114 6.558 1.00 0.00 H new ATOM 0 HA SER A 2 5.758 10.500 7.933 1.00 0.00 H new ATOM 0 HB2 SER A 2 3.267 11.007 8.868 1.00 0.00 H new ATOM 0 HB3 SER A 2 3.013 9.351 8.352 1.00 0.00 H new ATOM 0 HG SER A 2 3.725 9.483 10.561 1.00 0.00 H new ATOM 35 N ASP A 3 6.182 8.580 6.532 1.00 0.00 N ATOM 36 CA ASP A 3 6.544 7.307 5.904 1.00 0.00 C ATOM 37 C ASP A 3 5.570 6.165 6.067 1.00 0.00 C ATOM 38 O ASP A 3 5.247 5.442 5.089 1.00 0.00 O ATOM 39 CB ASP A 3 7.959 6.885 6.425 1.00 0.00 C ATOM 40 CG ASP A 3 9.160 7.513 5.707 1.00 0.00 C ATOM 41 OD1 ASP A 3 9.136 8.634 5.220 1.00 0.00 O ATOM 42 OD2 ASP A 3 10.250 6.688 5.674 1.00 0.00 O ATOM 0 H ASP A 3 6.992 9.114 6.848 1.00 0.00 H new ATOM 0 HA ASP A 3 6.530 7.501 4.831 1.00 0.00 H new ATOM 0 HB2 ASP A 3 8.023 7.136 7.484 1.00 0.00 H new ATOM 0 HB3 ASP A 3 8.043 5.801 6.349 1.00 0.00 H new ATOM 47 N GLU A 4 5.069 5.905 7.258 1.00 0.00 N ATOM 48 CA GLU A 4 4.287 4.703 7.556 1.00 0.00 C ATOM 49 C GLU A 4 2.945 4.681 6.862 1.00 0.00 C ATOM 50 O GLU A 4 2.403 3.617 6.538 1.00 0.00 O ATOM 51 CB GLU A 4 4.109 4.607 9.101 1.00 0.00 C ATOM 52 CG GLU A 4 5.412 4.498 9.962 1.00 0.00 C ATOM 53 CD GLU A 4 5.442 3.480 11.105 1.00 0.00 C ATOM 54 OE1 GLU A 4 5.081 3.746 12.243 1.00 0.00 O ATOM 55 OE2 GLU A 4 5.907 2.255 10.735 1.00 0.00 O ATOM 0 H GLU A 4 5.190 6.523 8.060 1.00 0.00 H new ATOM 0 HA GLU A 4 4.831 3.839 7.174 1.00 0.00 H new ATOM 0 HB2 GLU A 4 3.556 5.486 9.433 1.00 0.00 H new ATOM 0 HB3 GLU A 4 3.487 3.738 9.317 1.00 0.00 H new ATOM 0 HG2 GLU A 4 6.237 4.267 9.289 1.00 0.00 H new ATOM 0 HG3 GLU A 4 5.613 5.481 10.387 1.00 0.00 H new ATOM 62 N LEU A 5 2.367 5.849 6.650 1.00 0.00 N ATOM 63 CA LEU A 5 1.031 5.949 6.064 1.00 0.00 C ATOM 64 C LEU A 5 1.049 5.625 4.589 1.00 0.00 C ATOM 65 O LEU A 5 0.094 5.068 4.034 1.00 0.00 O ATOM 66 CB LEU A 5 0.432 7.362 6.315 1.00 0.00 C ATOM 67 CG LEU A 5 0.001 7.725 7.763 1.00 0.00 C ATOM 68 CD1 LEU A 5 0.341 9.191 8.063 1.00 0.00 C ATOM 69 CD2 LEU A 5 -1.494 7.476 8.019 1.00 0.00 C ATOM 0 H LEU A 5 2.798 6.746 6.873 1.00 0.00 H new ATOM 0 HA LEU A 5 0.394 5.212 6.553 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.167 8.099 5.991 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.439 7.475 5.669 1.00 0.00 H new ATOM 0 HG LEU A 5 0.557 7.068 8.432 1.00 0.00 H new ATOM 0 HD11 LEU A 5 0.035 9.435 9.080 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.415 9.343 7.961 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -0.185 9.838 7.361 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.737 7.747 9.046 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -2.086 8.082 7.334 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -1.720 6.422 7.859 1.00 0.00 H new ATOM 81 N ARG A 6 2.143 5.953 3.928 1.00 0.00 N ATOM 82 CA ARG A 6 2.278 5.714 2.493 1.00 0.00 C ATOM 83 C ARG A 6 2.546 4.256 2.207 1.00 0.00 C ATOM 84 O ARG A 6 2.023 3.666 1.256 1.00 0.00 O ATOM 85 CB ARG A 6 3.415 6.616 1.936 1.00 0.00 C ATOM 86 CG ARG A 6 3.511 6.674 0.389 1.00 0.00 C ATOM 87 CD ARG A 6 2.925 7.966 -0.199 1.00 0.00 C ATOM 88 NE ARG A 6 2.607 7.723 -1.630 1.00 0.00 N ATOM 89 CZ ARG A 6 2.589 8.645 -2.583 1.00 0.00 C ATOM 90 NH1 ARG A 6 2.847 9.905 -2.389 1.00 0.00 N ATOM 91 NH2 ARG A 6 2.297 8.261 -3.774 1.00 0.00 N ATOM 0 H ARG A 6 2.958 6.388 4.360 1.00 0.00 H new ATOM 0 HA ARG A 6 1.342 5.968 1.995 1.00 0.00 H new ATOM 0 HB2 ARG A 6 3.272 7.628 2.314 1.00 0.00 H new ATOM 0 HB3 ARG A 6 4.367 6.260 2.330 1.00 0.00 H new ATOM 0 HG2 ARG A 6 4.556 6.587 0.092 1.00 0.00 H new ATOM 0 HG3 ARG A 6 2.987 5.818 -0.035 1.00 0.00 H new ATOM 0 HD2 ARG A 6 2.027 8.258 0.345 1.00 0.00 H new ATOM 0 HD3 ARG A 6 3.638 8.785 -0.102 1.00 0.00 H new ATOM 0 HE ARG A 6 2.384 6.766 -1.902 1.00 0.00 H new ATOM 0 HH11 ARG A 6 3.082 10.239 -1.455 1.00 0.00 H new ATOM 0 HH12 ARG A 6 2.814 10.559 -3.171 1.00 0.00 H new ATOM 0 HH21 ARG A 6 2.090 7.279 -3.957 1.00 0.00 H new ATOM 0 HH22 ARG A 6 2.272 8.938 -4.536 1.00 0.00 H new ATOM 105 N GLN A 7 3.389 3.654 3.024 1.00 0.00 N ATOM 106 CA GLN A 7 3.752 2.247 2.875 1.00 0.00 C ATOM 107 C GLN A 7 2.616 1.334 3.271 1.00 0.00 C ATOM 108 O GLN A 7 2.529 0.178 2.835 1.00 0.00 O ATOM 109 CB GLN A 7 5.009 1.962 3.730 1.00 0.00 C ATOM 110 CG GLN A 7 4.754 1.669 5.246 1.00 0.00 C ATOM 111 CD GLN A 7 5.936 1.312 6.156 1.00 0.00 C ATOM 112 OE1 GLN A 7 6.014 1.754 7.291 1.00 0.00 O ATOM 113 NE2 GLN A 7 6.869 0.501 5.728 1.00 0.00 N ATOM 0 H GLN A 7 3.843 4.120 3.809 1.00 0.00 H new ATOM 0 HA GLN A 7 3.967 2.047 1.825 1.00 0.00 H new ATOM 0 HB2 GLN A 7 5.532 1.109 3.298 1.00 0.00 H new ATOM 0 HB3 GLN A 7 5.678 2.819 3.653 1.00 0.00 H new ATOM 0 HG2 GLN A 7 4.268 2.547 5.671 1.00 0.00 H new ATOM 0 HG3 GLN A 7 4.038 0.849 5.304 1.00 0.00 H new ATOM 0 HE21 GLN A 7 6.821 0.122 4.782 1.00 0.00 H new ATOM 0 HE22 GLN A 7 7.645 0.248 6.340 1.00 0.00 H new ATOM 122 N ARG A 8 1.731 1.823 4.117 1.00 0.00 N ATOM 123 CA ARG A 8 0.530 1.085 4.504 1.00 0.00 C ATOM 124 C ARG A 8 -0.432 0.970 3.347 1.00 0.00 C ATOM 125 O ARG A 8 -1.013 -0.086 3.076 1.00 0.00 O ATOM 126 CB ARG A 8 -0.124 1.812 5.714 1.00 0.00 C ATOM 127 CG ARG A 8 -1.343 1.085 6.338 1.00 0.00 C ATOM 128 CD ARG A 8 -2.646 1.883 6.199 1.00 0.00 C ATOM 129 NE ARG A 8 -3.339 1.436 4.963 1.00 0.00 N ATOM 130 CZ ARG A 8 -4.499 0.795 4.920 1.00 0.00 C ATOM 131 NH1 ARG A 8 -5.194 0.463 5.967 1.00 0.00 N ATOM 132 NH2 ARG A 8 -4.961 0.482 3.761 1.00 0.00 N ATOM 0 H ARG A 8 1.817 2.739 4.558 1.00 0.00 H new ATOM 0 HA ARG A 8 0.798 0.068 4.792 1.00 0.00 H new ATOM 0 HB2 ARG A 8 0.632 1.950 6.487 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -0.438 2.806 5.395 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -1.465 0.113 5.860 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -1.147 0.898 7.394 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -3.283 1.724 7.069 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -2.433 2.951 6.150 1.00 0.00 H new ATOM 0 HE ARG A 8 -2.884 1.639 4.073 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -4.854 0.696 6.900 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -6.080 -0.030 5.856 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -4.438 0.727 2.920 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -5.850 -0.012 3.683 1.00 0.00 H new ATOM 146 N LEU A 9 -0.626 2.072 2.648 1.00 0.00 N ATOM 147 CA LEU A 9 -1.533 2.125 1.505 1.00 0.00 C ATOM 148 C LEU A 9 -1.048 1.227 0.391 1.00 0.00 C ATOM 149 O LEU A 9 -1.826 0.605 -0.339 1.00 0.00 O ATOM 150 CB LEU A 9 -1.689 3.589 1.005 1.00 0.00 C ATOM 151 CG LEU A 9 -0.904 4.007 -0.269 1.00 0.00 C ATOM 152 CD1 LEU A 9 -1.490 3.399 -1.553 1.00 0.00 C ATOM 153 CD2 LEU A 9 -0.864 5.536 -0.390 1.00 0.00 C ATOM 0 H LEU A 9 -0.163 2.957 2.852 1.00 0.00 H new ATOM 0 HA LEU A 9 -2.510 1.764 1.826 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.748 3.769 0.820 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -1.390 4.253 1.816 1.00 0.00 H new ATOM 0 HG LEU A 9 0.108 3.617 -0.158 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -0.902 3.725 -2.411 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -1.462 2.311 -1.486 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.522 3.729 -1.674 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -0.311 5.816 -1.287 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -1.881 5.923 -0.455 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -0.371 5.958 0.486 1.00 0.00 H new ATOM 165 N ALA A 10 0.261 1.163 0.234 1.00 0.00 N ATOM 166 CA ALA A 10 0.886 0.333 -0.793 1.00 0.00 C ATOM 167 C ALA A 10 0.711 -1.138 -0.499 1.00 0.00 C ATOM 168 O ALA A 10 0.720 -1.986 -1.399 1.00 0.00 O ATOM 169 CB ALA A 10 2.367 0.744 -0.890 1.00 0.00 C ATOM 0 H ALA A 10 0.924 1.681 0.810 1.00 0.00 H new ATOM 0 HA ALA A 10 0.403 0.494 -1.757 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.863 0.141 -1.650 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.435 1.798 -1.161 1.00 0.00 H new ATOM 0 HB3 ALA A 10 2.853 0.585 0.073 1.00 0.00 H new ATOM 175 N ALA A 11 0.569 -1.472 0.770 1.00 0.00 N ATOM 176 CA ALA A 11 0.439 -2.864 1.195 1.00 0.00 C ATOM 177 C ALA A 11 -0.894 -3.436 0.775 1.00 0.00 C ATOM 178 O ALA A 11 -1.027 -4.624 0.463 1.00 0.00 O ATOM 179 CB ALA A 11 0.653 -2.914 2.719 1.00 0.00 C ATOM 0 H ALA A 11 0.540 -0.797 1.534 1.00 0.00 H new ATOM 0 HA ALA A 11 1.192 -3.486 0.711 1.00 0.00 H new ATOM 0 HB1 ALA A 11 0.562 -3.943 3.066 1.00 0.00 H new ATOM 0 HB2 ALA A 11 1.647 -2.537 2.959 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.098 -2.297 3.212 1.00 0.00 H new ATOM 185 N ARG A 12 -1.908 -2.593 0.765 1.00 0.00 N ATOM 186 CA ARG A 12 -3.247 -2.991 0.333 1.00 0.00 C ATOM 187 C ARG A 12 -3.286 -3.182 -1.165 1.00 0.00 C ATOM 188 O ARG A 12 -3.744 -4.200 -1.693 1.00 0.00 O ATOM 189 CB ARG A 12 -4.254 -1.905 0.803 1.00 0.00 C ATOM 190 CG ARG A 12 -5.754 -2.219 0.573 1.00 0.00 C ATOM 191 CD ARG A 12 -6.084 -2.590 -0.876 1.00 0.00 C ATOM 192 NE ARG A 12 -7.521 -2.272 -1.113 1.00 0.00 N ATOM 193 CZ ARG A 12 -7.986 -1.186 -1.711 1.00 0.00 C ATOM 194 NH1 ARG A 12 -7.242 -0.213 -2.146 1.00 0.00 N ATOM 195 NH2 ARG A 12 -9.259 -1.095 -1.866 1.00 0.00 N ATOM 0 H ARG A 12 -1.835 -1.617 1.053 1.00 0.00 H new ATOM 0 HA ARG A 12 -3.521 -3.947 0.779 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -4.099 -1.732 1.868 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -4.016 -0.973 0.291 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -6.050 -3.040 1.226 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -6.347 -1.352 0.862 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -5.451 -2.033 -1.566 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -5.893 -3.649 -1.052 1.00 0.00 H new ATOM 0 HE ARG A 12 -8.207 -2.952 -0.785 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -6.229 -0.257 -2.036 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -7.671 0.594 -2.598 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -9.868 -1.843 -1.533 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -9.660 -0.275 -2.322 1.00 0.00 H new ATOM 209 N LEU A 13 -2.791 -2.188 -1.880 1.00 0.00 N ATOM 210 CA LEU A 13 -2.643 -2.265 -3.330 1.00 0.00 C ATOM 211 C LEU A 13 -1.918 -3.522 -3.751 1.00 0.00 C ATOM 212 O LEU A 13 -2.124 -4.058 -4.844 1.00 0.00 O ATOM 213 CB LEU A 13 -1.900 -1.005 -3.867 1.00 0.00 C ATOM 214 CG LEU A 13 -1.163 -1.123 -5.228 1.00 0.00 C ATOM 215 CD1 LEU A 13 -2.167 -1.418 -6.351 1.00 0.00 C ATOM 216 CD2 LEU A 13 -0.350 0.134 -5.577 1.00 0.00 C ATOM 0 H LEU A 13 -2.480 -1.304 -1.477 1.00 0.00 H new ATOM 0 HA LEU A 13 -3.643 -2.299 -3.763 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.627 -0.197 -3.949 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.170 -0.702 -3.116 1.00 0.00 H new ATOM 0 HG LEU A 13 -0.457 -1.948 -5.132 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -1.638 -1.498 -7.300 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.682 -2.356 -6.142 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -2.896 -0.609 -6.409 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.143 -0.007 -6.539 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.017 0.994 -5.634 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.401 0.307 -4.806 1.00 0.00 H new ATOM 228 N GLU A 14 -1.035 -3.998 -2.893 1.00 0.00 N ATOM 229 CA GLU A 14 -0.212 -5.168 -3.187 1.00 0.00 C ATOM 230 C GLU A 14 -1.045 -6.428 -3.168 1.00 0.00 C ATOM 231 O GLU A 14 -0.921 -7.316 -4.017 1.00 0.00 O ATOM 232 CB GLU A 14 0.938 -5.241 -2.141 1.00 0.00 C ATOM 233 CG GLU A 14 2.067 -6.298 -2.366 1.00 0.00 C ATOM 234 CD GLU A 14 3.158 -6.433 -1.300 1.00 0.00 C ATOM 235 OE1 GLU A 14 2.976 -6.153 -0.122 1.00 0.00 O ATOM 236 OE2 GLU A 14 4.344 -6.894 -1.785 1.00 0.00 O ATOM 0 H GLU A 14 -0.864 -3.590 -1.974 1.00 0.00 H new ATOM 0 HA GLU A 14 0.212 -5.078 -4.187 1.00 0.00 H new ATOM 0 HB2 GLU A 14 1.406 -4.258 -2.090 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.491 -5.432 -1.166 1.00 0.00 H new ATOM 0 HG2 GLU A 14 1.592 -7.272 -2.481 1.00 0.00 H new ATOM 0 HG3 GLU A 14 2.554 -6.067 -3.313 1.00 0.00 H new ATOM 243 N ALA A 15 -1.912 -6.522 -2.175 1.00 0.00 N ATOM 244 CA ALA A 15 -2.743 -7.707 -1.981 1.00 0.00 C ATOM 245 C ALA A 15 -3.687 -7.896 -3.145 1.00 0.00 C ATOM 246 O ALA A 15 -4.003 -9.015 -3.561 1.00 0.00 O ATOM 247 CB ALA A 15 -3.480 -7.553 -0.638 1.00 0.00 C ATOM 0 H ALA A 15 -2.063 -5.788 -1.483 1.00 0.00 H new ATOM 0 HA ALA A 15 -2.131 -8.608 -1.945 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -4.110 -8.426 -0.466 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -2.752 -7.467 0.169 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -4.101 -6.657 -0.664 1.00 0.00 H new ATOM 253 N LEU A 16 -4.163 -6.788 -3.684 1.00 0.00 N ATOM 254 CA LEU A 16 -5.169 -6.811 -4.743 1.00 0.00 C ATOM 255 C LEU A 16 -4.546 -7.067 -6.095 1.00 0.00 C ATOM 256 O LEU A 16 -5.137 -7.702 -6.976 1.00 0.00 O ATOM 257 CB LEU A 16 -5.978 -5.481 -4.751 1.00 0.00 C ATOM 258 CG LEU A 16 -7.074 -5.285 -3.669 1.00 0.00 C ATOM 259 CD1 LEU A 16 -8.139 -4.256 -4.082 1.00 0.00 C ATOM 260 CD2 LEU A 16 -7.747 -6.627 -3.351 1.00 0.00 C ATOM 0 H LEU A 16 -3.869 -5.851 -3.406 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.853 -7.635 -4.537 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.268 -4.659 -4.660 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -6.453 -5.385 -5.728 1.00 0.00 H new ATOM 0 HG LEU A 16 -6.576 -4.897 -2.781 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -8.879 -4.160 -3.288 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -7.664 -3.290 -4.254 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -8.630 -4.587 -4.997 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -8.514 -6.478 -2.591 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -8.205 -7.028 -4.255 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -7.001 -7.330 -2.980 1.00 0.00 H new ATOM 272 N LYS A 17 -3.343 -6.561 -6.288 1.00 0.00 N ATOM 273 CA LYS A 17 -2.669 -6.625 -7.584 1.00 0.00 C ATOM 274 C LYS A 17 -1.921 -7.919 -7.801 1.00 0.00 C ATOM 275 O LYS A 17 -1.109 -8.036 -8.735 1.00 0.00 O ATOM 276 CB LYS A 17 -1.697 -5.412 -7.703 1.00 0.00 C ATOM 277 CG LYS A 17 -0.362 -5.621 -6.947 1.00 0.00 C ATOM 278 CD LYS A 17 0.800 -6.113 -7.815 1.00 0.00 C ATOM 279 CE LYS A 17 2.082 -5.371 -7.411 1.00 0.00 C ATOM 280 NZ LYS A 17 3.249 -6.233 -7.670 1.00 0.00 N ATOM 0 H LYS A 17 -2.802 -6.095 -5.559 1.00 0.00 H new ATOM 0 HA LYS A 17 -3.434 -6.584 -8.359 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -1.485 -5.227 -8.756 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -2.190 -4.521 -7.316 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -0.074 -4.679 -6.480 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -0.525 -6.339 -6.143 1.00 0.00 H new ATOM 0 HD2 LYS A 17 0.933 -7.188 -7.690 1.00 0.00 H new ATOM 0 HD3 LYS A 17 0.582 -5.939 -8.869 1.00 0.00 H new ATOM 0 HE2 LYS A 17 2.170 -4.442 -7.974 1.00 0.00 H new ATOM 0 HE3 LYS A 17 2.042 -5.102 -6.356 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 4.118 -5.732 -7.397 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 3.165 -7.108 -7.114 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 3.289 -6.469 -8.682 1.00 0.00 H new ATOM 294 N GLU A 18 -2.142 -8.905 -6.954 1.00 0.00 N ATOM 295 CA GLU A 18 -1.569 -10.237 -7.139 1.00 0.00 C ATOM 296 C GLU A 18 -1.743 -10.723 -8.558 1.00 0.00 C ATOM 297 O GLU A 18 -0.829 -10.635 -9.390 1.00 0.00 O ATOM 298 CB GLU A 18 -2.238 -11.201 -6.115 1.00 0.00 C ATOM 299 CG GLU A 18 -1.893 -12.722 -6.223 1.00 0.00 C ATOM 300 CD GLU A 18 -2.891 -13.737 -5.661 1.00 0.00 C ATOM 301 OE1 GLU A 18 -3.650 -13.251 -4.639 1.00 0.00 O ATOM 302 OE2 GLU A 18 -2.996 -14.877 -6.093 1.00 0.00 O ATOM 0 H GLU A 18 -2.721 -8.813 -6.119 1.00 0.00 H new ATOM 0 HA GLU A 18 -0.494 -10.203 -6.960 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -1.970 -10.866 -5.113 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -3.319 -11.094 -6.209 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -1.742 -12.954 -7.277 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -0.939 -12.882 -5.721 1.00 0.00 H new ATOM 309 N ASN A 19 -2.907 -11.263 -8.865 1.00 0.00 N ATOM 310 CA ASN A 19 -3.235 -11.667 -10.230 1.00 0.00 C ATOM 311 C ASN A 19 -2.989 -10.537 -11.202 1.00 0.00 C ATOM 312 O ASN A 19 -2.285 -10.680 -12.206 1.00 0.00 O ATOM 313 CB ASN A 19 -4.718 -12.136 -10.296 1.00 0.00 C ATOM 314 CG ASN A 19 -5.025 -13.544 -9.775 1.00 0.00 C ATOM 315 OD1 ASN A 19 -5.405 -13.749 -8.632 1.00 0.00 O ATOM 316 ND2 ASN A 19 -4.875 -14.559 -10.582 1.00 0.00 N ATOM 0 H ASN A 19 -3.649 -11.435 -8.187 1.00 0.00 H new ATOM 0 HA ASN A 19 -2.587 -12.496 -10.515 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -5.323 -11.426 -9.732 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -5.045 -12.080 -11.334 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -5.074 -15.504 -10.255 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -4.559 -14.407 -11.540 1.00 0.00 H new ATOM 323 N GLY A 20 -3.583 -9.393 -10.921 1.00 0.00 N ATOM 324 CA GLY A 20 -3.483 -8.232 -11.801 1.00 0.00 C ATOM 325 C GLY A 20 -3.838 -6.962 -11.066 1.00 0.00 C ATOM 326 O GLY A 20 -2.991 -6.035 -10.876 1.00 0.00 O ATOM 327 OXT GLY A 20 -5.034 -6.877 -10.648 1.00 0.00 O ATOM 0 H GLY A 20 -4.145 -9.237 -10.085 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -2.470 -8.157 -12.195 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -4.149 -8.360 -12.655 1.00 0.00 H new TER 331 GLY A 20