USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 192 hydrogens (9 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 FME CE :methyl 148:sc=-0.00874 (180deg=-0.741) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.03) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -0.304 X(o=-0.3,f=-0.79) USER MOD Single : A 22 ASN : amide:sc= -0.0143 X(o=-0.014,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 N FME A 1 4.387 0.049 -1.736 1.00 10.30 N HETATM 2 CN FME A 1 3.321 -0.825 -1.872 1.00 73.11 C HETATM 3 O1 FME A 1 2.213 -0.610 -1.440 1.00 74.44 O HETATM 4 CA FME A 1 4.066 1.415 -1.255 1.00 35.32 C HETATM 5 CB FME A 1 5.243 2.049 -0.479 1.00 61.51 C HETATM 6 CG FME A 1 6.548 2.180 -1.288 1.00 33.34 C HETATM 7 SD FME A 1 7.876 2.757 -0.178 1.00 23.03 S HETATM 8 CE FME A 1 7.897 4.497 -0.693 1.00 42.15 C HETATM 9 C FME A 1 3.460 2.304 -2.340 1.00 62.32 C HETATM 10 O FME A 1 4.069 3.268 -2.802 1.00 13.31 O HETATM 0 HG3 FME A 1 6.816 1.220 -1.729 1.00 33.34 H new HETATM 0 HG2 FME A 1 6.413 2.882 -2.111 1.00 33.34 H new HETATM 0 HE3 FME A 1 8.170 5.124 0.156 1.00 42.15 H new HETATM 0 HE2 FME A 1 8.626 4.631 -1.493 1.00 42.15 H new HETATM 0 HE1 FME A 1 6.908 4.782 -1.052 1.00 42.15 H new HETATM 0 HCN FME A 1 3.492 -1.763 -2.400 1.00 73.11 H new HETATM 0 HB3 FME A 1 4.943 3.039 -0.135 1.00 61.51 H new HETATM 0 HB2 FME A 1 5.440 1.449 0.409 1.00 61.51 H new HETATM 0 HA FME A 1 3.265 1.317 -0.522 1.00 35.32 H new HETATM 0 H FME A 1 5.343 -0.232 -1.955 1.00 10.30 H new ATOM 20 N GLU A 2 2.231 1.971 -2.723 1.00 44.24 N ATOM 21 CA GLU A 2 1.513 2.740 -3.733 1.00 35.42 C ATOM 22 C GLU A 2 0.495 3.674 -3.083 1.00 64.44 C ATOM 23 O GLU A 2 -0.511 4.034 -3.694 1.00 34.14 O ATOM 24 CB GLU A 2 0.806 1.801 -4.713 1.00 62.11 C ATOM 25 CG GLU A 2 -0.238 0.912 -4.059 1.00 73.03 C ATOM 26 CD GLU A 2 -1.633 1.503 -4.128 1.00 71.01 C ATOM 27 OE1 GLU A 2 -2.139 1.699 -5.253 1.00 44.32 O ATOM 28 OE2 GLU A 2 -2.219 1.769 -3.058 1.00 3.40 O ATOM 0 H GLU A 2 1.713 1.176 -2.350 1.00 44.24 H new ATOM 0 HA GLU A 2 2.239 3.343 -4.278 1.00 35.42 H new ATOM 0 HB2 GLU A 2 0.328 2.395 -5.492 1.00 62.11 H new ATOM 0 HB3 GLU A 2 1.550 1.173 -5.203 1.00 62.11 H new ATOM 0 HG2 GLU A 2 -0.236 -0.063 -4.546 1.00 73.03 H new ATOM 0 HG3 GLU A 2 0.032 0.748 -3.016 1.00 73.03 H new ATOM 35 N PHE A 3 0.766 4.061 -1.841 1.00 53.54 N ATOM 36 CA PHE A 3 -0.126 4.952 -1.107 1.00 42.15 C ATOM 37 C PHE A 3 0.547 6.295 -0.840 1.00 53.52 C ATOM 38 O PHE A 3 -0.083 7.349 -0.939 1.00 73.53 O ATOM 39 CB PHE A 3 -0.549 4.309 0.215 1.00 62.33 C ATOM 40 CG PHE A 3 -1.353 5.222 1.095 1.00 21.24 C ATOM 41 CD1 PHE A 3 -1.044 5.359 2.439 1.00 35.53 C ATOM 42 CD2 PHE A 3 -2.418 5.943 0.580 1.00 64.15 C ATOM 43 CE1 PHE A 3 -1.782 6.198 3.252 1.00 12.25 C ATOM 44 CE2 PHE A 3 -3.159 6.784 1.388 1.00 44.43 C ATOM 45 CZ PHE A 3 -2.841 6.911 2.726 1.00 53.20 C ATOM 0 H PHE A 3 1.595 3.772 -1.322 1.00 53.54 H new ATOM 0 HA PHE A 3 -1.012 5.124 -1.719 1.00 42.15 H new ATOM 0 HB2 PHE A 3 -1.133 3.414 0.004 1.00 62.33 H new ATOM 0 HB3 PHE A 3 0.342 3.988 0.755 1.00 62.33 H new ATOM 0 HD1 PHE A 3 -0.217 4.804 2.856 1.00 35.53 H new ATOM 0 HD2 PHE A 3 -2.672 5.847 -0.465 1.00 64.15 H new ATOM 0 HE1 PHE A 3 -1.531 6.296 4.298 1.00 12.25 H new ATOM 0 HE2 PHE A 3 -3.986 7.341 0.974 1.00 44.43 H new ATOM 0 HZ PHE A 3 -3.420 7.567 3.360 1.00 53.20 H new ATOM 55 N VAL A 4 1.831 6.250 -0.500 1.00 11.40 N ATOM 56 CA VAL A 4 2.590 7.463 -0.219 1.00 23.25 C ATOM 57 C VAL A 4 3.120 8.090 -1.503 1.00 51.21 C ATOM 58 O VAL A 4 3.435 9.279 -1.541 1.00 40.12 O ATOM 59 CB VAL A 4 3.773 7.178 0.726 1.00 30.31 C ATOM 60 CG1 VAL A 4 3.271 6.808 2.113 1.00 22.55 C ATOM 61 CG2 VAL A 4 4.655 6.076 0.158 1.00 52.34 C ATOM 0 H VAL A 4 2.367 5.387 -0.412 1.00 11.40 H new ATOM 0 HA VAL A 4 1.906 8.159 0.266 1.00 23.25 H new ATOM 0 HB VAL A 4 4.373 8.084 0.812 1.00 30.31 H new ATOM 0 HG11 VAL A 4 4.121 6.610 2.767 1.00 22.55 H new ATOM 0 HG12 VAL A 4 2.685 7.632 2.519 1.00 22.55 H new ATOM 0 HG13 VAL A 4 2.648 5.916 2.048 1.00 22.55 H new ATOM 0 HG21 VAL A 4 5.486 5.888 0.838 1.00 52.34 H new ATOM 0 HG22 VAL A 4 4.068 5.165 0.040 1.00 52.34 H new ATOM 0 HG23 VAL A 4 5.044 6.385 -0.812 1.00 52.34 H new ATOM 71 N ALA A 5 3.215 7.282 -2.554 1.00 53.42 N ATOM 72 CA ALA A 5 3.704 7.759 -3.842 1.00 73.11 C ATOM 73 C ALA A 5 2.953 9.010 -4.286 1.00 34.50 C ATOM 74 O ALA A 5 3.501 9.859 -4.988 1.00 52.42 O ATOM 75 CB ALA A 5 3.578 6.665 -4.892 1.00 32.21 C ATOM 0 H ALA A 5 2.960 6.295 -2.539 1.00 53.42 H new ATOM 0 HA ALA A 5 4.756 8.020 -3.729 1.00 73.11 H new ATOM 0 HB1 ALA A 5 3.947 7.035 -5.849 1.00 32.21 H new ATOM 0 HB2 ALA A 5 4.165 5.799 -4.587 1.00 32.21 H new ATOM 0 HB3 ALA A 5 2.532 6.377 -4.993 1.00 32.21 H new ATOM 81 N LYS A 6 1.694 9.116 -3.873 1.00 3.22 N ATOM 82 CA LYS A 6 0.867 10.263 -4.227 1.00 11.41 C ATOM 83 C LYS A 6 0.625 11.155 -3.013 1.00 43.33 C ATOM 84 O LYS A 6 0.573 12.380 -3.131 1.00 14.31 O ATOM 85 CB LYS A 6 -0.471 9.795 -4.803 1.00 71.30 C ATOM 86 CG LYS A 6 -0.353 9.161 -6.178 1.00 65.41 C ATOM 87 CD LYS A 6 0.098 10.170 -7.221 1.00 21.13 C ATOM 88 CE LYS A 6 0.136 9.556 -8.612 1.00 34.34 C ATOM 89 NZ LYS A 6 -1.187 9.639 -9.290 1.00 72.34 N ATOM 0 H LYS A 6 1.224 8.421 -3.293 1.00 3.22 H new ATOM 0 HA LYS A 6 1.398 10.843 -4.982 1.00 11.41 H new ATOM 0 HB2 LYS A 6 -0.920 9.076 -4.118 1.00 71.30 H new ATOM 0 HB3 LYS A 6 -1.149 10.646 -4.862 1.00 71.30 H new ATOM 0 HG2 LYS A 6 0.357 8.335 -6.139 1.00 65.41 H new ATOM 0 HG3 LYS A 6 -1.315 8.741 -6.470 1.00 65.41 H new ATOM 0 HD2 LYS A 6 -0.578 11.025 -7.218 1.00 21.13 H new ATOM 0 HD3 LYS A 6 1.088 10.546 -6.961 1.00 21.13 H new ATOM 0 HE2 LYS A 6 0.886 10.068 -9.215 1.00 34.34 H new ATOM 0 HE3 LYS A 6 0.443 8.513 -8.540 1.00 34.34 H new ATOM 0 HZ1 LYS A 6 -1.120 9.210 -10.235 1.00 72.34 H new ATOM 0 HZ2 LYS A 6 -1.898 9.129 -8.728 1.00 72.34 H new ATOM 0 HZ3 LYS A 6 -1.468 10.636 -9.381 1.00 72.34 H new ATOM 103 N LEU A 7 0.480 10.534 -1.848 1.00 5.21 N ATOM 104 CA LEU A 7 0.246 11.272 -0.612 1.00 1.34 C ATOM 105 C LEU A 7 1.440 12.159 -0.272 1.00 21.52 C ATOM 106 O LEU A 7 1.323 13.383 -0.219 1.00 34.04 O ATOM 107 CB LEU A 7 -0.028 10.303 0.540 1.00 53.22 C ATOM 108 CG LEU A 7 -1.066 10.758 1.567 1.00 63.10 C ATOM 109 CD1 LEU A 7 -0.594 12.015 2.282 1.00 70.34 C ATOM 110 CD2 LEU A 7 -2.411 10.996 0.897 1.00 41.33 C ATOM 0 H LEU A 7 0.520 9.521 -1.733 1.00 5.21 H new ATOM 0 HA LEU A 7 -0.626 11.909 -0.758 1.00 1.34 H new ATOM 0 HB2 LEU A 7 -0.355 9.352 0.119 1.00 53.22 H new ATOM 0 HB3 LEU A 7 0.911 10.114 1.061 1.00 53.22 H new ATOM 0 HG LEU A 7 -1.187 9.967 2.308 1.00 63.10 H new ATOM 0 HD11 LEU A 7 -1.345 12.324 3.009 1.00 70.34 H new ATOM 0 HD12 LEU A 7 0.345 11.810 2.796 1.00 70.34 H new ATOM 0 HD13 LEU A 7 -0.443 12.813 1.554 1.00 70.34 H new ATOM 0 HD21 LEU A 7 -3.137 11.319 1.643 1.00 41.33 H new ATOM 0 HD22 LEU A 7 -2.306 11.768 0.135 1.00 41.33 H new ATOM 0 HD23 LEU A 7 -2.755 10.072 0.433 1.00 41.33 H new ATOM 122 N PHE A 8 2.590 11.532 -0.044 1.00 72.04 N ATOM 123 CA PHE A 8 3.806 12.264 0.289 1.00 63.31 C ATOM 124 C PHE A 8 4.163 13.256 -0.814 1.00 4.23 C ATOM 125 O PHE A 8 4.594 14.377 -0.541 1.00 22.11 O ATOM 126 CB PHE A 8 4.967 11.292 0.511 1.00 32.40 C ATOM 127 CG PHE A 8 5.065 10.788 1.923 1.00 60.24 C ATOM 128 CD1 PHE A 8 3.960 10.243 2.556 1.00 12.54 C ATOM 129 CD2 PHE A 8 6.263 10.859 2.616 1.00 54.21 C ATOM 130 CE1 PHE A 8 4.047 9.779 3.855 1.00 32.43 C ATOM 131 CE2 PHE A 8 6.356 10.396 3.915 1.00 73.34 C ATOM 132 CZ PHE A 8 5.246 9.856 4.535 1.00 23.14 C ATOM 0 H PHE A 8 2.705 10.519 -0.084 1.00 72.04 H new ATOM 0 HA PHE A 8 3.625 12.820 1.209 1.00 63.31 H new ATOM 0 HB2 PHE A 8 4.853 10.443 -0.162 1.00 32.40 H new ATOM 0 HB3 PHE A 8 5.901 11.787 0.245 1.00 32.40 H new ATOM 0 HD1 PHE A 8 3.020 10.180 2.028 1.00 12.54 H new ATOM 0 HD2 PHE A 8 7.134 11.281 2.136 1.00 54.21 H new ATOM 0 HE1 PHE A 8 3.178 9.357 4.338 1.00 32.43 H new ATOM 0 HE2 PHE A 8 7.295 10.456 4.445 1.00 73.34 H new ATOM 0 HZ PHE A 8 5.316 9.495 5.550 1.00 23.14 H new ATOM 142 N LYS A 9 3.982 12.836 -2.061 1.00 52.11 N ATOM 143 CA LYS A 9 4.283 13.686 -3.207 1.00 3.12 C ATOM 144 C LYS A 9 3.378 14.914 -3.226 1.00 65.04 C ATOM 145 O LYS A 9 3.755 15.967 -3.742 1.00 72.54 O ATOM 146 CB LYS A 9 4.121 12.899 -4.509 1.00 35.31 C ATOM 147 CG LYS A 9 4.964 13.434 -5.653 1.00 1.11 C ATOM 148 CD LYS A 9 4.640 12.732 -6.961 1.00 12.11 C ATOM 149 CE LYS A 9 5.667 13.054 -8.036 1.00 14.12 C ATOM 150 NZ LYS A 9 6.834 12.131 -7.982 1.00 2.32 N ATOM 0 H LYS A 9 3.628 11.911 -2.304 1.00 52.11 H new ATOM 0 HA LYS A 9 5.317 14.020 -3.118 1.00 3.12 H new ATOM 0 HB2 LYS A 9 4.387 11.857 -4.329 1.00 35.31 H new ATOM 0 HB3 LYS A 9 3.072 12.914 -4.804 1.00 35.31 H new ATOM 0 HG2 LYS A 9 4.793 14.505 -5.762 1.00 1.11 H new ATOM 0 HG3 LYS A 9 6.021 13.302 -5.420 1.00 1.11 H new ATOM 0 HD2 LYS A 9 4.607 11.655 -6.799 1.00 12.11 H new ATOM 0 HD3 LYS A 9 3.649 13.033 -7.301 1.00 12.11 H new ATOM 0 HE2 LYS A 9 5.198 12.989 -9.018 1.00 14.12 H new ATOM 0 HE3 LYS A 9 6.010 14.081 -7.914 1.00 14.12 H new ATOM 0 HZ1 LYS A 9 7.511 12.383 -8.730 1.00 2.32 H new ATOM 0 HZ2 LYS A 9 7.297 12.211 -7.054 1.00 2.32 H new ATOM 0 HZ3 LYS A 9 6.510 11.153 -8.124 1.00 2.32 H new ATOM 164 N PHE A 10 2.185 14.773 -2.660 1.00 33.31 N ATOM 165 CA PHE A 10 1.226 15.871 -2.612 1.00 65.11 C ATOM 166 C PHE A 10 1.734 16.997 -1.716 1.00 41.02 C ATOM 167 O PHE A 10 1.778 18.158 -2.124 1.00 25.10 O ATOM 168 CB PHE A 10 -0.128 15.372 -2.105 1.00 53.01 C ATOM 169 CG PHE A 10 -1.262 16.313 -2.398 1.00 44.21 C ATOM 170 CD1 PHE A 10 -1.986 16.202 -3.574 1.00 45.12 C ATOM 171 CD2 PHE A 10 -1.602 17.310 -1.498 1.00 35.44 C ATOM 172 CE1 PHE A 10 -3.029 17.066 -3.847 1.00 12.32 C ATOM 173 CE2 PHE A 10 -2.645 18.176 -1.765 1.00 14.35 C ATOM 174 CZ PHE A 10 -3.359 18.055 -2.941 1.00 42.40 C ATOM 0 H PHE A 10 1.858 13.909 -2.228 1.00 33.31 H new ATOM 0 HA PHE A 10 1.106 16.260 -3.623 1.00 65.11 H new ATOM 0 HB2 PHE A 10 -0.343 14.405 -2.559 1.00 53.01 H new ATOM 0 HB3 PHE A 10 -0.068 15.213 -1.028 1.00 53.01 H new ATOM 0 HD1 PHE A 10 -1.732 15.431 -4.286 1.00 45.12 H new ATOM 0 HD2 PHE A 10 -1.046 17.411 -0.578 1.00 35.44 H new ATOM 0 HE1 PHE A 10 -3.585 16.968 -4.767 1.00 12.32 H new ATOM 0 HE2 PHE A 10 -2.902 18.947 -1.054 1.00 14.35 H new ATOM 0 HZ PHE A 10 -4.174 18.732 -3.152 1.00 42.40 H new ATOM 184 N PHE A 11 2.116 16.645 -0.493 1.00 13.32 N ATOM 185 CA PHE A 11 2.619 17.625 0.462 1.00 12.55 C ATOM 186 C PHE A 11 3.901 18.276 -0.050 1.00 15.02 C ATOM 187 O PHE A 11 4.126 19.470 0.146 1.00 12.51 O ATOM 188 CB PHE A 11 2.876 16.963 1.817 1.00 2.05 C ATOM 189 CG PHE A 11 1.682 16.979 2.729 1.00 63.42 C ATOM 190 CD1 PHE A 11 1.648 17.815 3.833 1.00 31.41 C ATOM 191 CD2 PHE A 11 0.595 16.157 2.481 1.00 34.32 C ATOM 192 CE1 PHE A 11 0.551 17.832 4.674 1.00 73.35 C ATOM 193 CE2 PHE A 11 -0.505 16.170 3.318 1.00 75.22 C ATOM 194 CZ PHE A 11 -0.527 17.007 4.416 1.00 40.31 C ATOM 0 H PHE A 11 2.087 15.688 -0.140 1.00 13.32 H new ATOM 0 HA PHE A 11 1.862 18.400 0.582 1.00 12.55 H new ATOM 0 HB2 PHE A 11 3.185 15.930 1.655 1.00 2.05 H new ATOM 0 HB3 PHE A 11 3.706 17.471 2.309 1.00 2.05 H new ATOM 0 HD1 PHE A 11 2.488 18.461 4.039 1.00 31.41 H new ATOM 0 HD2 PHE A 11 0.607 15.499 1.625 1.00 34.32 H new ATOM 0 HE1 PHE A 11 0.537 18.489 5.531 1.00 73.35 H new ATOM 0 HE2 PHE A 11 -1.347 15.526 3.113 1.00 75.22 H new ATOM 0 HZ PHE A 11 -1.385 17.017 5.072 1.00 40.31 H new ATOM 204 N LYS A 12 4.738 17.481 -0.707 1.00 43.30 N ATOM 205 CA LYS A 12 5.998 17.977 -1.249 1.00 52.21 C ATOM 206 C LYS A 12 5.762 19.171 -2.169 1.00 33.02 C ATOM 207 O LYS A 12 6.576 20.093 -2.227 1.00 31.44 O ATOM 208 CB LYS A 12 6.720 16.866 -2.014 1.00 25.13 C ATOM 209 CG LYS A 12 8.177 17.180 -2.311 1.00 33.44 C ATOM 210 CD LYS A 12 9.013 15.914 -2.396 1.00 44.23 C ATOM 211 CE LYS A 12 8.661 15.095 -3.629 1.00 1.42 C ATOM 212 NZ LYS A 12 9.194 15.712 -4.875 1.00 61.12 N ATOM 0 H LYS A 12 4.567 16.490 -0.877 1.00 43.30 H new ATOM 0 HA LYS A 12 6.621 18.300 -0.415 1.00 52.21 H new ATOM 0 HB2 LYS A 12 6.666 15.944 -1.435 1.00 25.13 H new ATOM 0 HB3 LYS A 12 6.197 16.684 -2.953 1.00 25.13 H new ATOM 0 HG2 LYS A 12 8.248 17.728 -3.251 1.00 33.44 H new ATOM 0 HG3 LYS A 12 8.576 17.830 -1.532 1.00 33.44 H new ATOM 0 HD2 LYS A 12 10.071 16.176 -2.422 1.00 44.23 H new ATOM 0 HD3 LYS A 12 8.856 15.312 -1.501 1.00 44.23 H new ATOM 0 HE2 LYS A 12 9.062 14.087 -3.522 1.00 1.42 H new ATOM 0 HE3 LYS A 12 7.578 15.000 -3.705 1.00 1.42 H new ATOM 0 HZ1 LYS A 12 9.022 15.075 -5.679 1.00 61.12 H new ATOM 0 HZ2 LYS A 12 8.716 16.620 -5.045 1.00 61.12 H new ATOM 0 HZ3 LYS A 12 10.216 15.872 -4.773 1.00 61.12 H new ATOM 226 N ASP A 13 4.643 19.148 -2.885 1.00 11.23 N ATOM 227 CA ASP A 13 4.299 20.230 -3.800 1.00 14.12 C ATOM 228 C ASP A 13 3.956 21.503 -3.032 1.00 5.20 C ATOM 229 O ASP A 13 4.287 22.609 -3.463 1.00 74.32 O ATOM 230 CB ASP A 13 3.121 19.822 -4.686 1.00 35.12 C ATOM 231 CG ASP A 13 3.565 19.116 -5.952 1.00 4.42 C ATOM 232 OD1 ASP A 13 3.569 17.867 -5.965 1.00 40.54 O ATOM 233 OD2 ASP A 13 3.909 19.813 -6.929 1.00 40.22 O ATOM 0 H ASP A 13 3.959 18.392 -2.849 1.00 11.23 H new ATOM 0 HA ASP A 13 5.166 20.429 -4.430 1.00 14.12 H new ATOM 0 HB2 ASP A 13 2.456 19.167 -4.123 1.00 35.12 H new ATOM 0 HB3 ASP A 13 2.545 20.709 -4.951 1.00 35.12 H new ATOM 238 N LEU A 14 3.292 21.340 -1.893 1.00 43.41 N ATOM 239 CA LEU A 14 2.904 22.477 -1.065 1.00 20.22 C ATOM 240 C LEU A 14 4.132 23.183 -0.499 1.00 51.45 C ATOM 241 O LEU A 14 4.209 24.413 -0.498 1.00 75.25 O ATOM 242 CB LEU A 14 1.997 22.015 0.077 1.00 72.52 C ATOM 243 CG LEU A 14 0.822 21.120 -0.320 1.00 13.22 C ATOM 244 CD1 LEU A 14 0.025 20.709 0.909 1.00 44.01 C ATOM 245 CD2 LEU A 14 -0.074 21.830 -1.325 1.00 4.42 C ATOM 0 H LEU A 14 3.011 20.432 -1.522 1.00 43.41 H new ATOM 0 HA LEU A 14 2.359 23.182 -1.692 1.00 20.22 H new ATOM 0 HB2 LEU A 14 2.607 21.479 0.805 1.00 72.52 H new ATOM 0 HB3 LEU A 14 1.602 22.897 0.580 1.00 72.52 H new ATOM 0 HG LEU A 14 1.219 20.220 -0.789 1.00 13.22 H new ATOM 0 HD11 LEU A 14 -0.807 20.073 0.607 1.00 44.01 H new ATOM 0 HD12 LEU A 14 0.671 20.161 1.595 1.00 44.01 H new ATOM 0 HD13 LEU A 14 -0.361 21.599 1.407 1.00 44.01 H new ATOM 0 HD21 LEU A 14 -0.905 21.178 -1.596 1.00 4.42 H new ATOM 0 HD22 LEU A 14 -0.462 22.747 -0.882 1.00 4.42 H new ATOM 0 HD23 LEU A 14 0.502 22.074 -2.218 1.00 4.42 H new ATOM 257 N LEU A 15 5.092 22.399 -0.021 1.00 55.04 N ATOM 258 CA LEU A 15 6.318 22.949 0.545 1.00 42.21 C ATOM 259 C LEU A 15 7.248 23.452 -0.555 1.00 20.12 C ATOM 260 O LEU A 15 8.010 24.397 -0.354 1.00 21.52 O ATOM 261 CB LEU A 15 7.033 21.892 1.389 1.00 54.03 C ATOM 262 CG LEU A 15 6.159 21.120 2.378 1.00 71.00 C ATOM 263 CD1 LEU A 15 6.962 20.019 3.052 1.00 33.55 C ATOM 264 CD2 LEU A 15 5.567 22.063 3.415 1.00 20.14 C ATOM 0 H LEU A 15 5.045 21.380 -0.014 1.00 55.04 H new ATOM 0 HA LEU A 15 6.049 23.792 1.181 1.00 42.21 H new ATOM 0 HB2 LEU A 15 7.504 21.176 0.716 1.00 54.03 H new ATOM 0 HB3 LEU A 15 7.833 22.380 1.946 1.00 54.03 H new ATOM 0 HG LEU A 15 5.340 20.658 1.827 1.00 71.00 H new ATOM 0 HD11 LEU A 15 6.324 19.480 3.752 1.00 33.55 H new ATOM 0 HD12 LEU A 15 7.337 19.328 2.297 1.00 33.55 H new ATOM 0 HD13 LEU A 15 7.802 20.459 3.590 1.00 33.55 H new ATOM 0 HD21 LEU A 15 4.948 21.496 4.111 1.00 20.14 H new ATOM 0 HD22 LEU A 15 6.372 22.554 3.962 1.00 20.14 H new ATOM 0 HD23 LEU A 15 4.956 22.816 2.916 1.00 20.14 H new ATOM 276 N GLY A 16 7.178 22.814 -1.720 1.00 12.53 N ATOM 277 CA GLY A 16 8.017 23.212 -2.835 1.00 12.51 C ATOM 278 C GLY A 16 7.904 24.692 -3.146 1.00 24.20 C ATOM 279 O GLY A 16 8.839 25.296 -3.672 1.00 51.42 O ATOM 0 H GLY A 16 6.555 22.029 -1.911 1.00 12.53 H new ATOM 0 HA2 GLY A 16 9.055 22.970 -2.609 1.00 12.51 H new ATOM 0 HA3 GLY A 16 7.740 22.636 -3.718 1.00 12.51 H new ATOM 283 N LYS A 17 6.757 25.277 -2.822 1.00 15.31 N ATOM 284 CA LYS A 17 6.524 26.695 -3.070 1.00 15.12 C ATOM 285 C LYS A 17 7.498 27.554 -2.271 1.00 1.51 C ATOM 286 O LYS A 17 8.084 28.500 -2.799 1.00 1.04 O ATOM 287 CB LYS A 17 5.084 27.067 -2.708 1.00 11.41 C ATOM 288 CG LYS A 17 4.573 28.298 -3.436 1.00 54.31 C ATOM 289 CD LYS A 17 4.907 29.573 -2.679 1.00 61.15 C ATOM 290 CE LYS A 17 4.927 30.781 -3.604 1.00 32.24 C ATOM 291 NZ LYS A 17 3.553 31.214 -3.980 1.00 74.41 N ATOM 0 H LYS A 17 5.973 24.791 -2.387 1.00 15.31 H new ATOM 0 HA LYS A 17 6.686 26.884 -4.131 1.00 15.12 H new ATOM 0 HB2 LYS A 17 4.432 26.224 -2.935 1.00 11.41 H new ATOM 0 HB3 LYS A 17 5.021 27.238 -1.633 1.00 11.41 H new ATOM 0 HG2 LYS A 17 5.012 28.340 -4.433 1.00 54.31 H new ATOM 0 HG3 LYS A 17 3.493 28.223 -3.566 1.00 54.31 H new ATOM 0 HD2 LYS A 17 4.173 29.731 -1.888 1.00 61.15 H new ATOM 0 HD3 LYS A 17 5.878 29.467 -2.196 1.00 61.15 H new ATOM 0 HE2 LYS A 17 5.446 31.605 -3.114 1.00 32.24 H new ATOM 0 HE3 LYS A 17 5.491 30.539 -4.505 1.00 32.24 H new ATOM 0 HZ1 LYS A 17 3.609 32.039 -4.610 1.00 74.41 H new ATOM 0 HZ2 LYS A 17 3.066 30.437 -4.470 1.00 74.41 H new ATOM 0 HZ3 LYS A 17 3.023 31.469 -3.123 1.00 74.41 H new ATOM 305 N PHE A 18 7.668 27.219 -0.996 1.00 41.03 N ATOM 306 CA PHE A 18 8.573 27.960 -0.125 1.00 15.02 C ATOM 307 C PHE A 18 10.005 27.455 -0.272 1.00 32.34 C ATOM 308 O PHE A 18 10.962 28.219 -0.137 1.00 72.35 O ATOM 309 CB PHE A 18 8.124 27.839 1.333 1.00 72.41 C ATOM 310 CG PHE A 18 8.751 28.858 2.240 1.00 22.02 C ATOM 311 CD1 PHE A 18 8.533 30.211 2.040 1.00 54.34 C ATOM 312 CD2 PHE A 18 9.560 28.463 3.293 1.00 22.33 C ATOM 313 CE1 PHE A 18 9.108 31.152 2.873 1.00 41.11 C ATOM 314 CE2 PHE A 18 10.138 29.399 4.130 1.00 21.31 C ATOM 315 CZ PHE A 18 9.913 30.745 3.919 1.00 52.01 C ATOM 0 H PHE A 18 7.191 26.439 -0.543 1.00 41.03 H new ATOM 0 HA PHE A 18 8.545 29.009 -0.421 1.00 15.02 H new ATOM 0 HB2 PHE A 18 7.040 27.940 1.380 1.00 72.41 H new ATOM 0 HB3 PHE A 18 8.367 26.841 1.698 1.00 72.41 H new ATOM 0 HD1 PHE A 18 7.906 30.535 1.223 1.00 54.34 H new ATOM 0 HD2 PHE A 18 9.741 27.412 3.462 1.00 22.33 H new ATOM 0 HE1 PHE A 18 8.928 32.204 2.706 1.00 41.11 H new ATOM 0 HE2 PHE A 18 10.765 29.078 4.948 1.00 21.31 H new ATOM 0 HZ PHE A 18 10.366 31.478 4.570 1.00 52.01 H new ATOM 325 N LEU A 19 10.144 26.163 -0.547 1.00 65.31 N ATOM 326 CA LEU A 19 11.460 25.553 -0.712 1.00 13.41 C ATOM 327 C LEU A 19 12.165 26.105 -1.947 1.00 14.11 C ATOM 328 O LEU A 19 13.316 26.532 -1.878 1.00 43.01 O ATOM 329 CB LEU A 19 11.329 24.033 -0.822 1.00 1.24 C ATOM 330 CG LEU A 19 11.117 23.281 0.493 1.00 45.12 C ATOM 331 CD1 LEU A 19 10.444 21.941 0.239 1.00 44.33 C ATOM 332 CD2 LEU A 19 12.443 23.086 1.215 1.00 73.01 C ATOM 0 H LEU A 19 9.363 25.517 -0.661 1.00 65.31 H new ATOM 0 HA LEU A 19 12.059 25.797 0.165 1.00 13.41 H new ATOM 0 HB2 LEU A 19 10.494 23.807 -1.485 1.00 1.24 H new ATOM 0 HB3 LEU A 19 12.229 23.644 -1.299 1.00 1.24 H new ATOM 0 HG LEU A 19 10.463 23.877 1.130 1.00 45.12 H new ATOM 0 HD11 LEU A 19 10.301 21.420 1.186 1.00 44.33 H new ATOM 0 HD12 LEU A 19 9.476 22.104 -0.235 1.00 44.33 H new ATOM 0 HD13 LEU A 19 11.072 21.337 -0.416 1.00 44.33 H new ATOM 0 HD21 LEU A 19 12.274 22.549 2.148 1.00 73.01 H new ATOM 0 HD22 LEU A 19 13.120 22.511 0.583 1.00 73.01 H new ATOM 0 HD23 LEU A 19 12.886 24.058 1.431 1.00 73.01 H new ATOM 344 N GLY A 20 11.463 26.095 -3.077 1.00 23.14 N ATOM 345 CA GLY A 20 12.037 26.599 -4.311 1.00 22.43 C ATOM 346 C GLY A 20 13.198 25.754 -4.798 1.00 33.34 C ATOM 347 O GLY A 20 14.354 26.162 -4.702 1.00 62.12 O ATOM 0 H GLY A 20 10.508 25.747 -3.159 1.00 23.14 H new ATOM 0 HA2 GLY A 20 11.266 26.630 -5.081 1.00 22.43 H new ATOM 0 HA3 GLY A 20 12.376 27.624 -4.158 1.00 22.43 H new ATOM 351 N ASN A 21 12.889 24.571 -5.320 1.00 15.21 N ATOM 352 CA ASN A 21 13.915 23.665 -5.822 1.00 4.24 C ATOM 353 C ASN A 21 13.683 23.342 -7.295 1.00 5.45 C ATOM 354 O ASN A 21 12.560 23.060 -7.709 1.00 22.20 O ATOM 355 CB ASN A 21 13.931 22.374 -5.001 1.00 73.11 C ATOM 356 CG ASN A 21 12.857 21.397 -5.440 1.00 41.05 C ATOM 357 OD1 ASN A 21 13.046 20.634 -6.388 1.00 44.31 O ATOM 358 ND2 ASN A 21 11.722 21.417 -4.752 1.00 31.33 N ATOM 0 H ASN A 21 11.936 24.218 -5.406 1.00 15.21 H new ATOM 0 HA ASN A 21 14.881 24.161 -5.725 1.00 4.24 H new ATOM 0 HB2 ASN A 21 14.909 21.901 -5.092 1.00 73.11 H new ATOM 0 HB3 ASN A 21 13.791 22.615 -3.947 1.00 73.11 H new ATOM 0 HD21 ASN A 21 10.963 20.783 -5.002 1.00 31.33 H new ATOM 0 HD22 ASN A 21 11.609 22.066 -3.973 1.00 31.33 H new ATOM 365 N ASN A 22 14.755 23.386 -8.080 1.00 53.21 N ATOM 366 CA ASN A 22 14.668 23.098 -9.507 1.00 43.32 C ATOM 367 C ASN A 22 14.720 21.595 -9.763 1.00 12.10 C ATOM 368 O ASN A 22 15.600 20.900 -9.257 1.00 32.53 O ATOM 369 CB ASN A 22 15.805 23.794 -10.259 1.00 0.13 C ATOM 370 CG ASN A 22 15.781 23.498 -11.746 1.00 24.32 C ATOM 371 OD1 ASN A 22 16.768 23.026 -12.312 1.00 34.12 O ATOM 372 ND2 ASN A 22 14.651 23.774 -12.386 1.00 44.41 N ATOM 0 H ASN A 22 15.693 23.618 -7.752 1.00 53.21 H new ATOM 0 HA ASN A 22 13.714 23.478 -9.871 1.00 43.32 H new ATOM 0 HB2 ASN A 22 15.734 24.871 -10.104 1.00 0.13 H new ATOM 0 HB3 ASN A 22 16.761 23.475 -9.843 1.00 0.13 H new ATOM 0 HD21 ASN A 22 14.575 23.596 -13.387 1.00 44.41 H new ATOM 0 HD22 ASN A 22 13.858 24.164 -11.876 1.00 44.41 H new TER 379 ASN A 22