USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 202 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 2 MET CE :methyl -173:sc= -0.102 (180deg=-0.129) USER MOD Single : A 5 ASN : amide:sc= -0.158 X(o=-0.16,f=-0.59) USER MOD Single : A 6 LYS NZ :NH3+ 165:sc= -0.139 (180deg=-0.701) USER MOD Single : A 7 LYS NZ :NH3+ 166:sc= -0.251 (180deg=-0.976) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -156:sc= 0.596 (180deg=-0.13) USER MOD Single : A 15 LYS NZ :NH3+ 148:sc= 0.542! (180deg=-0.342!) USER MOD Single : A 19 LYS NZ :NH3+ -149:sc= -0.294 (180deg=-1.44!) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 1.951 3.104 -2.760 1.00 0.00 N ATOM 2 CA PRO A 1 2.709 3.295 -1.498 1.00 0.00 C ATOM 3 C PRO A 1 4.174 2.943 -1.715 1.00 0.00 C ATOM 4 O PRO A 1 4.586 1.796 -1.524 1.00 0.00 O ATOM 5 CB PRO A 1 2.089 2.390 -0.438 1.00 0.00 C ATOM 6 CG PRO A 1 0.722 2.092 -0.960 1.00 0.00 C ATOM 7 CD PRO A 1 0.793 2.204 -2.495 1.00 0.00 C ATOM 0 H2 PRO A 1 2.555 2.701 -3.477 1.00 0.00 H new ATOM 0 H3 PRO A 1 1.625 4.003 -3.116 1.00 0.00 H new ATOM 0 HA PRO A 1 2.660 4.334 -1.173 1.00 0.00 H new ATOM 0 HB2 PRO A 1 2.671 1.478 -0.304 1.00 0.00 H new ATOM 0 HB3 PRO A 1 2.045 2.886 0.532 1.00 0.00 H new ATOM 0 HG2 PRO A 1 0.404 1.094 -0.660 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -0.007 2.794 -0.555 1.00 0.00 H new ATOM 0 HD2 PRO A 1 0.938 1.227 -2.956 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -0.129 2.616 -2.904 1.00 0.00 H new ATOM 17 N MET A 2 4.962 3.937 -2.111 1.00 0.00 N ATOM 18 CA MET A 2 6.389 3.727 -2.344 1.00 0.00 C ATOM 19 C MET A 2 7.053 3.179 -1.088 1.00 0.00 C ATOM 20 O MET A 2 8.184 2.692 -1.133 1.00 0.00 O ATOM 21 CB MET A 2 7.074 5.040 -2.754 1.00 0.00 C ATOM 22 CG MET A 2 6.258 6.243 -2.263 1.00 0.00 C ATOM 23 SD MET A 2 4.938 6.596 -3.452 1.00 0.00 S ATOM 24 CE MET A 2 3.708 7.216 -2.274 1.00 0.00 C ATOM 0 H MET A 2 4.641 4.891 -2.277 1.00 0.00 H new ATOM 0 HA MET A 2 6.496 3.006 -3.154 1.00 0.00 H new ATOM 0 HB2 MET A 2 8.080 5.079 -2.336 1.00 0.00 H new ATOM 0 HB3 MET A 2 7.178 5.081 -3.838 1.00 0.00 H new ATOM 0 HG2 MET A 2 5.833 6.032 -1.282 1.00 0.00 H new ATOM 0 HG3 MET A 2 6.904 7.114 -2.150 1.00 0.00 H new ATOM 0 HE1 MET A 2 2.761 7.377 -2.788 1.00 0.00 H new ATOM 0 HE2 MET A 2 3.568 6.486 -1.476 1.00 0.00 H new ATOM 0 HE3 MET A 2 4.055 8.158 -1.848 1.00 0.00 H new ATOM 34 N ALA A 3 6.347 3.262 0.033 1.00 0.00 N ATOM 35 CA ALA A 3 6.882 2.777 1.296 1.00 0.00 C ATOM 36 C ALA A 3 7.314 1.320 1.166 1.00 0.00 C ATOM 37 O ALA A 3 8.229 0.872 1.855 1.00 0.00 O ATOM 38 CB ALA A 3 5.818 2.905 2.394 1.00 0.00 C ATOM 0 H ALA A 3 5.409 3.658 0.092 1.00 0.00 H new ATOM 0 HA ALA A 3 7.751 3.379 1.562 1.00 0.00 H new ATOM 0 HB1 ALA A 3 6.223 2.540 3.338 1.00 0.00 H new ATOM 0 HB2 ALA A 3 5.531 3.951 2.502 1.00 0.00 H new ATOM 0 HB3 ALA A 3 4.943 2.315 2.123 1.00 0.00 H new ATOM 44 N ARG A 4 6.665 0.585 0.268 1.00 0.00 N ATOM 45 CA ARG A 4 7.011 -0.818 0.055 1.00 0.00 C ATOM 46 C ARG A 4 8.479 -0.934 -0.339 1.00 0.00 C ATOM 47 O ARG A 4 9.162 -1.890 0.030 1.00 0.00 O ATOM 48 CB ARG A 4 6.127 -1.416 -1.047 1.00 0.00 C ATOM 49 CG ARG A 4 6.366 -0.663 -2.355 1.00 0.00 C ATOM 50 CD ARG A 4 5.220 -0.940 -3.326 1.00 0.00 C ATOM 51 NE ARG A 4 5.222 0.069 -4.382 1.00 0.00 N ATOM 52 CZ ARG A 4 4.132 0.330 -5.096 1.00 0.00 C ATOM 53 NH1 ARG A 4 4.145 1.273 -5.994 1.00 0.00 N1+ ATOM 54 NH2 ARG A 4 3.056 -0.378 -4.908 1.00 0.00 N ATOM 0 H ARG A 4 5.905 0.931 -0.318 1.00 0.00 H new ATOM 0 HA ARG A 4 6.844 -1.369 0.981 1.00 0.00 H new ATOM 0 HB2 ARG A 4 6.355 -2.474 -1.177 1.00 0.00 H new ATOM 0 HB3 ARG A 4 5.077 -1.349 -0.763 1.00 0.00 H new ATOM 0 HG2 ARG A 4 6.441 0.407 -2.161 1.00 0.00 H new ATOM 0 HG3 ARG A 4 7.313 -0.974 -2.797 1.00 0.00 H new ATOM 0 HD2 ARG A 4 5.328 -1.935 -3.759 1.00 0.00 H new ATOM 0 HD3 ARG A 4 4.268 -0.925 -2.796 1.00 0.00 H new ATOM 0 HE ARG A 4 6.080 0.585 -4.576 1.00 0.00 H new ATOM 0 HH11 ARG A 4 4.994 1.815 -6.152 1.00 0.00 H new ATOM 0 HH12 ARG A 4 3.306 1.469 -6.539 1.00 0.00 H new ATOM 0 HH21 ARG A 4 3.053 -1.128 -4.216 1.00 0.00 H new ATOM 0 HH22 ARG A 4 2.216 -0.183 -5.452 1.00 0.00 H new ATOM 68 N ASN A 5 8.953 0.054 -1.088 1.00 0.00 N ATOM 69 CA ASN A 5 10.342 0.074 -1.536 1.00 0.00 C ATOM 70 C ASN A 5 11.283 0.365 -0.373 1.00 0.00 C ATOM 71 O ASN A 5 12.410 -0.128 -0.335 1.00 0.00 O ATOM 72 CB ASN A 5 10.537 1.124 -2.637 1.00 0.00 C ATOM 73 CG ASN A 5 11.001 0.447 -3.924 1.00 0.00 C ATOM 74 OD1 ASN A 5 10.533 -0.642 -4.257 1.00 0.00 O ATOM 75 ND2 ASN A 5 11.903 1.018 -4.668 1.00 0.00 N ATOM 0 H ASN A 5 8.398 0.851 -1.398 1.00 0.00 H new ATOM 0 HA ASN A 5 10.579 -0.911 -1.939 1.00 0.00 H new ATOM 0 HB2 ASN A 5 9.603 1.657 -2.813 1.00 0.00 H new ATOM 0 HB3 ASN A 5 11.272 1.864 -2.320 1.00 0.00 H new ATOM 0 HD21 ASN A 5 12.220 0.563 -5.524 1.00 0.00 H new ATOM 0 HD22 ASN A 5 12.293 1.920 -4.395 1.00 0.00 H new ATOM 82 N LYS A 6 10.822 1.180 0.569 1.00 0.00 N ATOM 83 CA LYS A 6 11.637 1.546 1.728 1.00 0.00 C ATOM 84 C LYS A 6 12.130 0.296 2.452 1.00 0.00 C ATOM 85 O LYS A 6 13.227 0.285 3.010 1.00 0.00 O ATOM 86 CB LYS A 6 10.823 2.416 2.695 1.00 0.00 C ATOM 87 CG LYS A 6 11.292 3.876 2.612 1.00 0.00 C ATOM 88 CD LYS A 6 10.956 4.448 1.233 1.00 0.00 C ATOM 89 CE LYS A 6 11.191 5.965 1.221 1.00 0.00 C ATOM 90 NZ LYS A 6 12.304 6.313 2.148 1.00 0.00 N1+ ATOM 0 H LYS A 6 9.893 1.600 0.556 1.00 0.00 H new ATOM 0 HA LYS A 6 12.499 2.112 1.376 1.00 0.00 H new ATOM 0 HB2 LYS A 6 9.763 2.352 2.450 1.00 0.00 H new ATOM 0 HB3 LYS A 6 10.938 2.046 3.714 1.00 0.00 H new ATOM 0 HG2 LYS A 6 10.809 4.468 3.389 1.00 0.00 H new ATOM 0 HG3 LYS A 6 12.366 3.934 2.788 1.00 0.00 H new ATOM 0 HD2 LYS A 6 11.573 3.970 0.472 1.00 0.00 H new ATOM 0 HD3 LYS A 6 9.917 4.231 0.984 1.00 0.00 H new ATOM 0 HE2 LYS A 6 11.430 6.297 0.211 1.00 0.00 H new ATOM 0 HE3 LYS A 6 10.281 6.485 1.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 12.628 7.282 1.953 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 11.970 6.251 3.131 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 13.093 5.650 2.008 1.00 0.00 H new ATOM 104 N LYS A 7 11.322 -0.756 2.425 1.00 0.00 N ATOM 105 CA LYS A 7 11.700 -2.005 3.080 1.00 0.00 C ATOM 106 C LYS A 7 12.989 -2.534 2.456 1.00 0.00 C ATOM 107 O LYS A 7 13.886 -3.013 3.156 1.00 0.00 O ATOM 108 CB LYS A 7 10.597 -3.053 2.895 1.00 0.00 C ATOM 109 CG LYS A 7 9.427 -2.794 3.857 1.00 0.00 C ATOM 110 CD LYS A 7 9.003 -1.331 3.803 1.00 0.00 C ATOM 111 CE LYS A 7 7.635 -1.184 4.464 1.00 0.00 C ATOM 112 NZ LYS A 7 7.491 -2.183 5.560 1.00 0.00 N1+ ATOM 0 H LYS A 7 10.412 -0.772 1.964 1.00 0.00 H new ATOM 0 HA LYS A 7 11.846 -1.815 4.143 1.00 0.00 H new ATOM 0 HB2 LYS A 7 10.238 -3.031 1.866 1.00 0.00 H new ATOM 0 HB3 LYS A 7 11.003 -4.049 3.070 1.00 0.00 H new ATOM 0 HG2 LYS A 7 8.584 -3.433 3.593 1.00 0.00 H new ATOM 0 HG3 LYS A 7 9.720 -3.056 4.874 1.00 0.00 H new ATOM 0 HD2 LYS A 7 9.737 -0.708 4.314 1.00 0.00 H new ATOM 0 HD3 LYS A 7 8.960 -0.990 2.769 1.00 0.00 H new ATOM 0 HE2 LYS A 7 7.520 -0.176 4.862 1.00 0.00 H new ATOM 0 HE3 LYS A 7 6.847 -1.326 3.725 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 6.675 -1.932 6.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 7.344 -3.128 5.151 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 8.354 -2.188 6.141 1.00 0.00 H new ATOM 126 N LEU A 8 13.074 -2.438 1.133 1.00 0.00 N ATOM 127 CA LEU A 8 14.254 -2.896 0.410 1.00 0.00 C ATOM 128 C LEU A 8 15.311 -1.800 0.383 1.00 0.00 C ATOM 129 O LEU A 8 16.500 -2.061 0.576 1.00 0.00 O ATOM 130 CB LEU A 8 13.883 -3.282 -1.028 1.00 0.00 C ATOM 131 CG LEU A 8 12.631 -4.171 -1.026 1.00 0.00 C ATOM 132 CD1 LEU A 8 11.414 -3.359 -1.470 1.00 0.00 C ATOM 133 CD2 LEU A 8 12.836 -5.337 -1.993 1.00 0.00 C ATOM 0 H LEU A 8 12.341 -2.048 0.541 1.00 0.00 H new ATOM 0 HA LEU A 8 14.653 -3.771 0.923 1.00 0.00 H new ATOM 0 HB2 LEU A 8 13.701 -2.384 -1.619 1.00 0.00 H new ATOM 0 HB3 LEU A 8 14.713 -3.810 -1.497 1.00 0.00 H new ATOM 0 HG LEU A 8 12.464 -4.550 -0.018 1.00 0.00 H new ATOM 0 HD11 LEU A 8 10.530 -3.997 -1.466 1.00 0.00 H new ATOM 0 HD12 LEU A 8 11.263 -2.525 -0.784 1.00 0.00 H new ATOM 0 HD13 LEU A 8 11.580 -2.975 -2.477 1.00 0.00 H new ATOM 0 HD21 LEU A 8 11.948 -5.970 -1.993 1.00 0.00 H new ATOM 0 HD22 LEU A 8 13.007 -4.951 -2.998 1.00 0.00 H new ATOM 0 HD23 LEU A 8 13.699 -5.923 -1.678 1.00 0.00 H new ATOM 145 N LEU A 9 14.872 -0.571 0.134 1.00 0.00 N ATOM 146 CA LEU A 9 15.794 0.559 0.063 1.00 0.00 C ATOM 147 C LEU A 9 16.620 0.666 1.340 1.00 0.00 C ATOM 148 O LEU A 9 17.827 0.911 1.287 1.00 0.00 O ATOM 149 CB LEU A 9 15.014 1.866 -0.145 1.00 0.00 C ATOM 150 CG LEU A 9 15.102 2.302 -1.613 1.00 0.00 C ATOM 151 CD1 LEU A 9 14.097 3.422 -1.885 1.00 0.00 C ATOM 152 CD2 LEU A 9 16.512 2.809 -1.914 1.00 0.00 C ATOM 0 H LEU A 9 13.893 -0.332 -0.021 1.00 0.00 H new ATOM 0 HA LEU A 9 16.465 0.394 -0.780 1.00 0.00 H new ATOM 0 HB2 LEU A 9 13.971 1.726 0.139 1.00 0.00 H new ATOM 0 HB3 LEU A 9 15.418 2.647 0.500 1.00 0.00 H new ATOM 0 HG LEU A 9 14.874 1.448 -2.251 1.00 0.00 H new ATOM 0 HD11 LEU A 9 14.165 3.726 -2.929 1.00 0.00 H new ATOM 0 HD12 LEU A 9 13.089 3.065 -1.676 1.00 0.00 H new ATOM 0 HD13 LEU A 9 14.320 4.274 -1.243 1.00 0.00 H new ATOM 0 HD21 LEU A 9 16.572 3.118 -2.957 1.00 0.00 H new ATOM 0 HD22 LEU A 9 16.738 3.659 -1.270 1.00 0.00 H new ATOM 0 HD23 LEU A 9 17.232 2.012 -1.730 1.00 0.00 H new ATOM 164 N LYS A 10 15.974 0.479 2.485 1.00 0.00 N ATOM 165 CA LYS A 10 16.677 0.561 3.756 1.00 0.00 C ATOM 166 C LYS A 10 17.801 -0.464 3.801 1.00 0.00 C ATOM 167 O LYS A 10 18.821 -0.249 4.453 1.00 0.00 O ATOM 168 CB LYS A 10 15.711 0.287 4.907 1.00 0.00 C ATOM 169 CG LYS A 10 14.821 1.510 5.142 1.00 0.00 C ATOM 170 CD LYS A 10 14.958 1.964 6.594 1.00 0.00 C ATOM 171 CE LYS A 10 14.087 1.080 7.489 1.00 0.00 C ATOM 172 NZ LYS A 10 13.702 1.840 8.708 1.00 0.00 N1+ ATOM 0 H LYS A 10 14.978 0.272 2.558 1.00 0.00 H new ATOM 0 HA LYS A 10 17.093 1.564 3.856 1.00 0.00 H new ATOM 0 HB2 LYS A 10 15.096 -0.583 4.678 1.00 0.00 H new ATOM 0 HB3 LYS A 10 16.269 0.053 5.814 1.00 0.00 H new ATOM 0 HG2 LYS A 10 15.108 2.317 4.468 1.00 0.00 H new ATOM 0 HG3 LYS A 10 13.782 1.265 4.922 1.00 0.00 H new ATOM 0 HD2 LYS A 10 16.000 1.904 6.908 1.00 0.00 H new ATOM 0 HD3 LYS A 10 14.656 3.007 6.690 1.00 0.00 H new ATOM 0 HE2 LYS A 10 13.196 0.762 6.948 1.00 0.00 H new ATOM 0 HE3 LYS A 10 14.630 0.177 7.766 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 13.110 1.241 9.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 14.558 2.122 9.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 13.168 2.689 8.433 1.00 0.00 H new ATOM 186 N LYS A 11 17.599 -1.583 3.114 1.00 0.00 N ATOM 187 CA LYS A 11 18.594 -2.639 3.086 1.00 0.00 C ATOM 188 C LYS A 11 19.560 -2.430 1.923 1.00 0.00 C ATOM 189 O LYS A 11 20.760 -2.693 2.040 1.00 0.00 O ATOM 190 CB LYS A 11 17.904 -4.009 2.959 1.00 0.00 C ATOM 191 CG LYS A 11 17.298 -4.424 4.310 1.00 0.00 C ATOM 192 CD LYS A 11 16.493 -3.262 4.907 1.00 0.00 C ATOM 193 CE LYS A 11 15.390 -3.802 5.815 1.00 0.00 C ATOM 194 NZ LYS A 11 14.382 -4.522 4.990 1.00 0.00 N1+ ATOM 0 H LYS A 11 16.757 -1.778 2.572 1.00 0.00 H new ATOM 0 HA LYS A 11 19.159 -2.610 4.017 1.00 0.00 H new ATOM 0 HB2 LYS A 11 17.123 -3.962 2.200 1.00 0.00 H new ATOM 0 HB3 LYS A 11 18.624 -4.758 2.629 1.00 0.00 H new ATOM 0 HG2 LYS A 11 16.653 -5.292 4.176 1.00 0.00 H new ATOM 0 HG3 LYS A 11 18.091 -4.718 4.998 1.00 0.00 H new ATOM 0 HD2 LYS A 11 17.153 -2.605 5.474 1.00 0.00 H new ATOM 0 HD3 LYS A 11 16.057 -2.663 4.108 1.00 0.00 H new ATOM 0 HE2 LYS A 11 15.814 -4.475 6.561 1.00 0.00 H new ATOM 0 HE3 LYS A 11 14.916 -2.984 6.357 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 13.470 -4.534 5.489 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 14.270 -4.037 4.077 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 14.701 -5.498 4.827 1.00 0.00 H new ATOM 208 N LEU A 12 19.028 -1.967 0.803 1.00 0.00 N ATOM 209 CA LEU A 12 19.846 -1.737 -0.381 1.00 0.00 C ATOM 210 C LEU A 12 20.759 -0.528 -0.197 1.00 0.00 C ATOM 211 O LEU A 12 21.832 -0.455 -0.797 1.00 0.00 O ATOM 212 CB LEU A 12 18.943 -1.512 -1.595 1.00 0.00 C ATOM 213 CG LEU A 12 18.182 -2.802 -1.922 1.00 0.00 C ATOM 214 CD1 LEU A 12 16.982 -2.480 -2.815 1.00 0.00 C ATOM 215 CD2 LEU A 12 19.103 -3.776 -2.661 1.00 0.00 C ATOM 0 H LEU A 12 18.040 -1.744 0.687 1.00 0.00 H new ATOM 0 HA LEU A 12 20.469 -2.617 -0.538 1.00 0.00 H new ATOM 0 HB2 LEU A 12 18.239 -0.705 -1.392 1.00 0.00 H new ATOM 0 HB3 LEU A 12 19.541 -1.204 -2.453 1.00 0.00 H new ATOM 0 HG LEU A 12 17.840 -3.255 -0.992 1.00 0.00 H new ATOM 0 HD11 LEU A 12 16.443 -3.399 -3.046 1.00 0.00 H new ATOM 0 HD12 LEU A 12 16.317 -1.790 -2.296 1.00 0.00 H new ATOM 0 HD13 LEU A 12 17.330 -2.021 -3.741 1.00 0.00 H new ATOM 0 HD21 LEU A 12 18.556 -4.691 -2.890 1.00 0.00 H new ATOM 0 HD22 LEU A 12 19.449 -3.318 -3.588 1.00 0.00 H new ATOM 0 HD23 LEU A 12 19.961 -4.014 -2.032 1.00 0.00 H new ATOM 227 N ARG A 13 20.331 0.428 0.616 1.00 0.00 N ATOM 228 CA ARG A 13 21.129 1.626 0.824 1.00 0.00 C ATOM 229 C ARG A 13 22.482 1.295 1.445 1.00 0.00 C ATOM 230 O ARG A 13 23.503 1.844 1.033 1.00 0.00 O ATOM 231 CB ARG A 13 20.368 2.634 1.695 1.00 0.00 C ATOM 232 CG ARG A 13 20.248 2.135 3.139 1.00 0.00 C ATOM 233 CD ARG A 13 21.263 2.869 4.017 1.00 0.00 C ATOM 234 NE ARG A 13 20.875 4.268 4.175 1.00 0.00 N ATOM 235 CZ ARG A 13 21.251 4.970 5.246 1.00 0.00 C ATOM 236 NH1 ARG A 13 20.906 6.225 5.355 1.00 0.00 N1+ ATOM 237 NH2 ARG A 13 21.959 4.399 6.182 1.00 0.00 N ATOM 0 H ARG A 13 19.452 0.399 1.133 1.00 0.00 H new ATOM 0 HA ARG A 13 21.314 2.076 -0.151 1.00 0.00 H new ATOM 0 HB2 ARG A 13 20.884 3.594 1.680 1.00 0.00 H new ATOM 0 HB3 ARG A 13 19.374 2.800 1.280 1.00 0.00 H new ATOM 0 HG2 ARG A 13 19.238 2.306 3.511 1.00 0.00 H new ATOM 0 HG3 ARG A 13 20.425 1.060 3.180 1.00 0.00 H new ATOM 0 HD2 ARG A 13 21.325 2.389 4.994 1.00 0.00 H new ATOM 0 HD3 ARG A 13 22.255 2.807 3.568 1.00 0.00 H new ATOM 0 HE ARG A 13 20.308 4.716 3.455 1.00 0.00 H new ATOM 0 HH11 ARG A 13 20.350 6.667 4.622 1.00 0.00 H new ATOM 0 HH12 ARG A 13 21.192 6.763 6.173 1.00 0.00 H new ATOM 0 HH21 ARG A 13 22.224 3.418 6.094 1.00 0.00 H new ATOM 0 HH22 ARG A 13 22.247 4.934 7.001 1.00 0.00 H new ATOM 251 N LEU A 14 22.506 0.396 2.422 1.00 0.00 N ATOM 252 CA LEU A 14 23.773 0.040 3.049 1.00 0.00 C ATOM 253 C LEU A 14 24.704 -0.594 2.032 1.00 0.00 C ATOM 254 O LEU A 14 25.908 -0.689 2.266 1.00 0.00 O ATOM 255 CB LEU A 14 23.573 -0.941 4.210 1.00 0.00 C ATOM 256 CG LEU A 14 22.386 -0.510 5.066 1.00 0.00 C ATOM 257 CD1 LEU A 14 21.255 -1.513 4.897 1.00 0.00 C ATOM 258 CD2 LEU A 14 22.798 -0.465 6.538 1.00 0.00 C ATOM 0 H LEU A 14 21.687 -0.088 2.789 1.00 0.00 H new ATOM 0 HA LEU A 14 24.210 0.960 3.437 1.00 0.00 H new ATOM 0 HB2 LEU A 14 23.405 -1.946 3.822 1.00 0.00 H new ATOM 0 HB3 LEU A 14 24.475 -0.982 4.821 1.00 0.00 H new ATOM 0 HG LEU A 14 22.056 0.480 4.751 1.00 0.00 H new ATOM 0 HD11 LEU A 14 20.405 -1.209 5.507 1.00 0.00 H new ATOM 0 HD12 LEU A 14 20.955 -1.550 3.850 1.00 0.00 H new ATOM 0 HD13 LEU A 14 21.594 -2.500 5.213 1.00 0.00 H new ATOM 0 HD21 LEU A 14 21.947 -0.157 7.145 1.00 0.00 H new ATOM 0 HD22 LEU A 14 23.129 -1.454 6.854 1.00 0.00 H new ATOM 0 HD23 LEU A 14 23.612 0.248 6.666 1.00 0.00 H new ATOM 270 N LYS A 15 24.145 -1.036 0.913 1.00 0.00 N ATOM 271 CA LYS A 15 24.955 -1.671 -0.117 1.00 0.00 C ATOM 272 C LYS A 15 25.662 -0.624 -0.965 1.00 0.00 C ATOM 273 O LYS A 15 26.829 -0.791 -1.313 1.00 0.00 O ATOM 274 CB LYS A 15 24.084 -2.560 -1.014 1.00 0.00 C ATOM 275 CG LYS A 15 23.108 -3.380 -0.155 1.00 0.00 C ATOM 276 CD LYS A 15 23.877 -4.440 0.650 1.00 0.00 C ATOM 277 CE LYS A 15 23.455 -4.381 2.124 1.00 0.00 C ATOM 278 NZ LYS A 15 22.005 -4.702 2.241 1.00 0.00 N1+ ATOM 0 H LYS A 15 23.150 -0.968 0.697 1.00 0.00 H new ATOM 0 HA LYS A 15 25.704 -2.290 0.377 1.00 0.00 H new ATOM 0 HB2 LYS A 15 23.529 -1.944 -1.721 1.00 0.00 H new ATOM 0 HB3 LYS A 15 24.715 -3.228 -1.600 1.00 0.00 H new ATOM 0 HG2 LYS A 15 22.565 -2.721 0.522 1.00 0.00 H new ATOM 0 HG3 LYS A 15 22.367 -3.863 -0.792 1.00 0.00 H new ATOM 0 HD2 LYS A 15 23.678 -5.432 0.245 1.00 0.00 H new ATOM 0 HD3 LYS A 15 24.950 -4.269 0.562 1.00 0.00 H new ATOM 0 HE2 LYS A 15 24.043 -5.088 2.710 1.00 0.00 H new ATOM 0 HE3 LYS A 15 23.652 -3.389 2.530 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 21.828 -5.183 3.146 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 21.451 -3.823 2.202 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 21.723 -5.325 1.457 1.00 0.00 H new ATOM 292 N ILE A 16 24.959 0.457 -1.289 1.00 0.00 N ATOM 293 CA ILE A 16 25.547 1.515 -2.086 1.00 0.00 C ATOM 294 C ILE A 16 26.227 2.524 -1.167 1.00 0.00 C ATOM 295 O ILE A 16 27.205 3.172 -1.545 1.00 0.00 O ATOM 296 CB ILE A 16 24.464 2.175 -2.967 1.00 0.00 C ATOM 297 CG1 ILE A 16 24.238 3.643 -2.578 1.00 0.00 C ATOM 298 CG2 ILE A 16 23.139 1.413 -2.855 1.00 0.00 C ATOM 299 CD1 ILE A 16 23.440 3.733 -1.271 1.00 0.00 C ATOM 0 H ILE A 16 23.991 0.618 -1.012 1.00 0.00 H new ATOM 0 HA ILE A 16 26.305 1.104 -2.753 1.00 0.00 H new ATOM 0 HB ILE A 16 24.820 2.139 -3.996 1.00 0.00 H new ATOM 0 HG12 ILE A 16 25.198 4.147 -2.461 1.00 0.00 H new ATOM 0 HG13 ILE A 16 23.702 4.159 -3.375 1.00 0.00 H new ATOM 0 HG21 ILE A 16 22.389 1.894 -3.483 1.00 0.00 H new ATOM 0 HG22 ILE A 16 23.282 0.384 -3.184 1.00 0.00 H new ATOM 0 HG23 ILE A 16 22.802 1.419 -1.818 1.00 0.00 H new ATOM 0 HD11 ILE A 16 23.288 4.780 -1.009 1.00 0.00 H new ATOM 0 HD12 ILE A 16 22.473 3.248 -1.401 1.00 0.00 H new ATOM 0 HD13 ILE A 16 23.991 3.235 -0.473 1.00 0.00 H new ATOM 311 N ALA A 17 25.718 2.634 0.050 1.00 0.00 N ATOM 312 CA ALA A 17 26.291 3.554 1.032 1.00 0.00 C ATOM 313 C ALA A 17 27.519 2.922 1.682 1.00 0.00 C ATOM 314 O ALA A 17 28.018 3.411 2.697 1.00 0.00 O ATOM 315 CB ALA A 17 25.258 3.896 2.112 1.00 0.00 C ATOM 0 H ALA A 17 24.914 2.103 0.384 1.00 0.00 H new ATOM 0 HA ALA A 17 26.583 4.470 0.519 1.00 0.00 H new ATOM 0 HB1 ALA A 17 25.701 4.581 2.835 1.00 0.00 H new ATOM 0 HB2 ALA A 17 24.390 4.367 1.650 1.00 0.00 H new ATOM 0 HB3 ALA A 17 24.948 2.983 2.621 1.00 0.00 H new ATOM 321 N PHE A 18 27.994 1.830 1.089 1.00 0.00 N ATOM 322 CA PHE A 18 29.161 1.120 1.607 1.00 0.00 C ATOM 323 C PHE A 18 30.440 1.812 1.157 1.00 0.00 C ATOM 324 O PHE A 18 31.530 1.517 1.656 1.00 0.00 O ATOM 325 CB PHE A 18 29.169 -0.325 1.088 1.00 0.00 C ATOM 326 CG PHE A 18 29.257 -1.299 2.241 1.00 0.00 C ATOM 327 CD1 PHE A 18 28.298 -2.313 2.388 1.00 0.00 C ATOM 328 CD2 PHE A 18 30.307 -1.194 3.154 1.00 0.00 C ATOM 329 CE1 PHE A 18 28.396 -3.217 3.453 1.00 0.00 C ATOM 330 CE2 PHE A 18 30.405 -2.096 4.217 1.00 0.00 C ATOM 331 CZ PHE A 18 29.451 -3.109 4.367 1.00 0.00 C ATOM 0 H PHE A 18 27.589 1.417 0.249 1.00 0.00 H new ATOM 0 HA PHE A 18 29.110 1.121 2.696 1.00 0.00 H new ATOM 0 HB2 PHE A 18 28.264 -0.516 0.511 1.00 0.00 H new ATOM 0 HB3 PHE A 18 30.014 -0.472 0.415 1.00 0.00 H new ATOM 0 HD1 PHE A 18 27.486 -2.396 1.681 1.00 0.00 H new ATOM 0 HD2 PHE A 18 31.045 -0.414 3.039 1.00 0.00 H new ATOM 0 HE1 PHE A 18 27.658 -3.997 3.569 1.00 0.00 H new ATOM 0 HE2 PHE A 18 31.218 -2.011 4.923 1.00 0.00 H new ATOM 0 HZ PHE A 18 29.529 -3.807 5.187 1.00 0.00 H new ATOM 341 N LYS A 19 30.304 2.719 0.204 1.00 0.00 N ATOM 342 CA LYS A 19 31.454 3.439 -0.327 1.00 0.00 C ATOM 343 C LYS A 19 31.115 4.912 -0.521 1.00 0.00 C ATOM 344 O LYS A 19 30.015 5.296 -0.172 1.00 0.00 O ATOM 345 CB LYS A 19 31.876 2.824 -1.665 1.00 0.00 C ATOM 346 CG LYS A 19 30.686 2.809 -2.631 1.00 0.00 C ATOM 347 CD LYS A 19 29.908 1.496 -2.479 1.00 0.00 C ATOM 348 CE LYS A 19 30.638 0.382 -3.227 1.00 0.00 C ATOM 349 NZ LYS A 19 30.796 0.758 -4.657 1.00 0.00 N1+ ATOM 350 OXT LYS A 19 31.958 5.633 -1.019 1.00 0.00 O ATOM 0 H LYS A 19 29.412 2.975 -0.218 1.00 0.00 H new ATOM 0 HA LYS A 19 32.277 3.360 0.384 1.00 0.00 H new ATOM 0 HB2 LYS A 19 32.698 3.397 -2.095 1.00 0.00 H new ATOM 0 HB3 LYS A 19 32.242 1.809 -1.509 1.00 0.00 H new ATOM 0 HG2 LYS A 19 30.031 3.656 -2.428 1.00 0.00 H new ATOM 0 HG3 LYS A 19 31.038 2.917 -3.657 1.00 0.00 H new ATOM 0 HD2 LYS A 19 29.812 1.238 -1.424 1.00 0.00 H new ATOM 0 HD3 LYS A 19 28.898 1.612 -2.872 1.00 0.00 H new ATOM 0 HE2 LYS A 19 31.615 0.208 -2.777 1.00 0.00 H new ATOM 0 HE3 LYS A 19 30.079 -0.550 -3.146 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 30.785 -0.100 -5.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 30.014 1.382 -4.940 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 31.700 1.255 -4.787 1.00 0.00 H new TER 364 LYS A 19