USER MOD reduce.3.24.130724 H: found=0, std=0, add=333, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 336 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 MET CE :methyl -118:sc= -9.94! (180deg=-14.7!) USER MOD Single : A 1 MET N :NH3+ -174:sc= 0.935 (180deg=0.616) USER MOD Single : A 3 LYS NZ :NH3+ 163:sc= -2.93 (180deg=-3.76!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 12 LYS NZ :NH3+ -136:sc= -0.0443 (180deg=-0.35) USER MOD Single : B 16 THR OG1 : rot 87:sc= -7.29! USER MOD Single : B 18 HIS : no HD1:sc= -4.3! C(o=-4.3!,f=-7.4!) USER MOD Single : B 21 LYS NZ :NH3+ -145:sc= -0.215 (180deg=-1.46!) USER MOD Single : B 25 LYS NZ :NH3+ -152:sc= 0.441 (180deg=0.119) USER MOD Single : B 34 LYS NZ :NH3+ -156:sc= -0.0941 (180deg=-0.519) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 14.423 -5.283 8.660 1.00 0.00 N ATOM 2 CA MET A 1 13.530 -4.097 8.745 1.00 0.00 C ATOM 3 C MET A 1 12.650 -4.151 9.996 1.00 0.00 C ATOM 4 O MET A 1 13.065 -4.673 11.030 1.00 0.00 O ATOM 5 CB MET A 1 12.677 -4.026 7.480 1.00 0.00 C ATOM 6 CG MET A 1 12.685 -5.296 6.646 1.00 0.00 C ATOM 7 SD MET A 1 11.929 -6.697 7.496 1.00 0.00 S ATOM 8 CE MET A 1 10.464 -5.932 8.188 1.00 0.00 C ATOM 0 H1 MET A 1 15.077 -5.169 7.859 1.00 0.00 H new ATOM 0 H2 MET A 1 14.968 -5.371 9.542 1.00 0.00 H new ATOM 0 H3 MET A 1 13.850 -6.140 8.520 1.00 0.00 H new ATOM 0 HA MET A 1 14.140 -3.197 8.823 1.00 0.00 H new ATOM 0 HB2 MET A 1 11.649 -3.797 7.762 1.00 0.00 H new ATOM 0 HB3 MET A 1 13.030 -3.199 6.864 1.00 0.00 H new ATOM 0 HG2 MET A 1 12.154 -5.115 5.711 1.00 0.00 H new ATOM 0 HG3 MET A 1 13.713 -5.547 6.385 1.00 0.00 H new ATOM 0 HE1 MET A 1 10.501 -5.992 9.276 1.00 0.00 H new ATOM 0 HE2 MET A 1 10.421 -4.886 7.884 1.00 0.00 H new ATOM 0 HE3 MET A 1 9.577 -6.452 7.826 1.00 0.00 H new ATOM 20 N TRP A 2 11.448 -3.588 9.905 1.00 0.00 N ATOM 21 CA TRP A 2 10.530 -3.558 11.043 1.00 0.00 C ATOM 22 C TRP A 2 9.212 -4.268 10.733 1.00 0.00 C ATOM 23 O TRP A 2 8.957 -5.364 11.234 1.00 0.00 O ATOM 24 CB TRP A 2 10.248 -2.105 11.450 1.00 0.00 C ATOM 25 CG TRP A 2 11.079 -1.124 10.704 1.00 0.00 C ATOM 26 CD1 TRP A 2 12.191 -0.452 11.122 1.00 0.00 C ATOM 27 CD2 TRP A 2 10.836 -0.722 9.375 1.00 0.00 C ATOM 28 NE1 TRP A 2 12.653 0.352 10.101 1.00 0.00 N ATOM 29 CE2 TRP A 2 11.826 0.196 9.015 1.00 0.00 C ATOM 30 CE3 TRP A 2 9.861 -1.066 8.459 1.00 0.00 C ATOM 31 CZ2 TRP A 2 11.860 0.777 7.754 1.00 0.00 C ATOM 32 CZ3 TRP A 2 9.888 -0.500 7.218 1.00 0.00 C ATOM 33 CH2 TRP A 2 10.883 0.414 6.867 1.00 0.00 C ATOM 0 H TRP A 2 11.087 -3.148 9.059 1.00 0.00 H new ATOM 0 HA TRP A 2 11.010 -4.088 11.865 1.00 0.00 H new ATOM 0 HB2 TRP A 2 9.194 -1.884 11.281 1.00 0.00 H new ATOM 0 HB3 TRP A 2 10.431 -1.990 12.518 1.00 0.00 H new ATOM 0 HD1 TRP A 2 12.640 -0.537 12.101 1.00 0.00 H new ATOM 0 HE1 TRP A 2 13.471 0.960 10.145 1.00 0.00 H new ATOM 0 HE3 TRP A 2 9.088 -1.773 8.722 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 12.627 1.487 7.484 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 9.128 -0.763 6.497 1.00 0.00 H new ATOM 0 HH2 TRP A 2 10.882 0.843 5.876 1.00 0.00 H new ATOM 44 N LYS A 3 8.366 -3.623 9.932 1.00 0.00 N ATOM 45 CA LYS A 3 7.060 -4.179 9.589 1.00 0.00 C ATOM 46 C LYS A 3 6.874 -4.371 8.085 1.00 0.00 C ATOM 47 O LYS A 3 6.078 -5.205 7.657 1.00 0.00 O ATOM 48 CB LYS A 3 5.944 -3.293 10.147 1.00 0.00 C ATOM 49 CG LYS A 3 5.964 -1.864 9.635 1.00 0.00 C ATOM 50 CD LYS A 3 7.125 -1.089 10.204 1.00 0.00 C ATOM 51 CE LYS A 3 7.176 0.323 9.652 1.00 0.00 C ATOM 52 NZ LYS A 3 5.817 0.865 9.371 1.00 0.00 N ATOM 0 H LYS A 3 8.562 -2.716 9.509 1.00 0.00 H new ATOM 0 HA LYS A 3 7.009 -5.168 10.045 1.00 0.00 H new ATOM 0 HB2 LYS A 3 4.982 -3.742 9.899 1.00 0.00 H new ATOM 0 HB3 LYS A 3 6.018 -3.278 11.234 1.00 0.00 H new ATOM 0 HG2 LYS A 3 6.026 -1.867 8.547 1.00 0.00 H new ATOM 0 HG3 LYS A 3 5.030 -1.369 9.900 1.00 0.00 H new ATOM 0 HD2 LYS A 3 7.042 -1.053 11.290 1.00 0.00 H new ATOM 0 HD3 LYS A 3 8.057 -1.605 9.972 1.00 0.00 H new ATOM 0 HE2 LYS A 3 7.684 0.972 10.365 1.00 0.00 H new ATOM 0 HE3 LYS A 3 7.766 0.332 8.736 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 5.869 1.899 9.276 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 5.455 0.453 8.487 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 5.177 0.621 10.154 1.00 0.00 H new ATOM 66 N VAL A 4 7.604 -3.592 7.301 1.00 0.00 N ATOM 67 CA VAL A 4 7.535 -3.645 5.841 1.00 0.00 C ATOM 68 C VAL A 4 7.405 -5.064 5.317 1.00 0.00 C ATOM 69 O VAL A 4 6.644 -5.310 4.386 1.00 0.00 O ATOM 70 CB VAL A 4 8.783 -3.008 5.224 1.00 0.00 C ATOM 71 CG1 VAL A 4 9.999 -3.417 6.001 1.00 0.00 C ATOM 72 CG2 VAL A 4 8.958 -3.398 3.774 1.00 0.00 C ATOM 0 H VAL A 4 8.265 -2.901 7.657 1.00 0.00 H new ATOM 0 HA VAL A 4 6.642 -3.090 5.553 1.00 0.00 H new ATOM 0 HB VAL A 4 8.656 -1.926 5.268 1.00 0.00 H new ATOM 0 HG11 VAL A 4 10.884 -2.961 5.558 1.00 0.00 H new ATOM 0 HG12 VAL A 4 9.899 -3.086 7.035 1.00 0.00 H new ATOM 0 HG13 VAL A 4 10.099 -4.502 5.976 1.00 0.00 H new ATOM 0 HG21 VAL A 4 9.855 -2.924 3.376 1.00 0.00 H new ATOM 0 HG22 VAL A 4 9.055 -4.481 3.698 1.00 0.00 H new ATOM 0 HG23 VAL A 4 8.090 -3.070 3.202 1.00 0.00 H new ATOM 82 N GLY A 5 8.155 -5.986 5.915 1.00 0.00 N ATOM 83 CA GLY A 5 8.108 -7.372 5.490 1.00 0.00 C ATOM 84 C GLY A 5 6.745 -7.741 4.992 1.00 0.00 C ATOM 85 O GLY A 5 6.598 -8.338 3.927 1.00 0.00 O ATOM 0 H GLY A 5 8.794 -5.796 6.687 1.00 0.00 H new ATOM 0 HA2 GLY A 5 8.843 -7.538 4.702 1.00 0.00 H new ATOM 0 HA3 GLY A 5 8.381 -8.020 6.323 1.00 0.00 H new ATOM 89 N PHE A 6 5.741 -7.346 5.756 1.00 0.00 N ATOM 90 CA PHE A 6 4.382 -7.590 5.388 1.00 0.00 C ATOM 91 C PHE A 6 3.627 -6.278 5.273 1.00 0.00 C ATOM 92 O PHE A 6 2.458 -6.263 4.915 1.00 0.00 O ATOM 93 CB PHE A 6 3.710 -8.478 6.405 1.00 0.00 C ATOM 94 CG PHE A 6 4.661 -9.317 7.214 1.00 0.00 C ATOM 95 CD1 PHE A 6 5.375 -10.346 6.618 1.00 0.00 C ATOM 96 CD2 PHE A 6 4.842 -9.078 8.567 1.00 0.00 C ATOM 97 CE1 PHE A 6 6.250 -11.119 7.356 1.00 0.00 C ATOM 98 CE2 PHE A 6 5.717 -9.849 9.311 1.00 0.00 C ATOM 99 CZ PHE A 6 6.421 -10.870 8.704 1.00 0.00 C ATOM 0 H PHE A 6 5.857 -6.851 6.640 1.00 0.00 H new ATOM 0 HA PHE A 6 4.373 -8.094 4.421 1.00 0.00 H new ATOM 0 HB2 PHE A 6 3.124 -7.857 7.083 1.00 0.00 H new ATOM 0 HB3 PHE A 6 3.010 -9.136 5.890 1.00 0.00 H new ATOM 0 HD1 PHE A 6 5.245 -10.545 5.564 1.00 0.00 H new ATOM 0 HD2 PHE A 6 4.294 -8.281 9.046 1.00 0.00 H new ATOM 0 HE1 PHE A 6 6.800 -11.917 6.880 1.00 0.00 H new ATOM 0 HE2 PHE A 6 5.849 -9.653 10.365 1.00 0.00 H new ATOM 0 HZ PHE A 6 7.105 -11.473 9.283 1.00 0.00 H new ATOM 109 N PHE A 7 4.291 -5.173 5.600 1.00 0.00 N ATOM 110 CA PHE A 7 3.638 -3.875 5.543 1.00 0.00 C ATOM 111 C PHE A 7 3.693 -3.266 4.156 1.00 0.00 C ATOM 112 O PHE A 7 2.757 -2.592 3.724 1.00 0.00 O ATOM 113 CB PHE A 7 4.246 -2.939 6.577 1.00 0.00 C ATOM 114 CG PHE A 7 3.491 -2.970 7.867 1.00 0.00 C ATOM 115 CD1 PHE A 7 3.230 -4.178 8.486 1.00 0.00 C ATOM 116 CD2 PHE A 7 3.031 -1.804 8.451 1.00 0.00 C ATOM 117 CE1 PHE A 7 2.523 -4.227 9.670 1.00 0.00 C ATOM 118 CE2 PHE A 7 2.321 -1.843 9.634 1.00 0.00 C ATOM 119 CZ PHE A 7 2.065 -3.056 10.244 1.00 0.00 C ATOM 0 H PHE A 7 5.265 -5.152 5.902 1.00 0.00 H new ATOM 0 HA PHE A 7 2.584 -4.023 5.777 1.00 0.00 H new ATOM 0 HB2 PHE A 7 5.284 -3.221 6.756 1.00 0.00 H new ATOM 0 HB3 PHE A 7 4.255 -1.922 6.186 1.00 0.00 H new ATOM 0 HD1 PHE A 7 3.584 -5.095 8.038 1.00 0.00 H new ATOM 0 HD2 PHE A 7 3.229 -0.854 7.977 1.00 0.00 H new ATOM 0 HE1 PHE A 7 2.328 -5.177 10.146 1.00 0.00 H new ATOM 0 HE2 PHE A 7 1.966 -0.927 10.082 1.00 0.00 H new ATOM 0 HZ PHE A 7 1.508 -3.089 11.168 1.00 0.00 H new ATOM 129 N LYS A 8 4.776 -3.519 3.457 1.00 0.00 N ATOM 130 CA LYS A 8 4.943 -3.012 2.110 1.00 0.00 C ATOM 131 C LYS A 8 3.840 -3.566 1.219 1.00 0.00 C ATOM 132 O LYS A 8 3.544 -3.029 0.152 1.00 0.00 O ATOM 133 CB LYS A 8 6.291 -3.455 1.570 1.00 0.00 C ATOM 134 CG LYS A 8 6.336 -4.947 1.325 1.00 0.00 C ATOM 135 CD LYS A 8 7.679 -5.541 1.691 1.00 0.00 C ATOM 136 CE LYS A 8 7.894 -6.868 0.985 1.00 0.00 C ATOM 137 NZ LYS A 8 8.694 -6.712 -0.261 1.00 0.00 N ATOM 0 H LYS A 8 5.559 -4.076 3.799 1.00 0.00 H new ATOM 0 HA LYS A 8 4.891 -1.923 2.122 1.00 0.00 H new ATOM 0 HB2 LYS A 8 6.501 -2.928 0.639 1.00 0.00 H new ATOM 0 HB3 LYS A 8 7.074 -3.179 2.276 1.00 0.00 H new ATOM 0 HG2 LYS A 8 5.553 -5.434 1.907 1.00 0.00 H new ATOM 0 HG3 LYS A 8 6.124 -5.149 0.275 1.00 0.00 H new ATOM 0 HD2 LYS A 8 8.474 -4.847 1.420 1.00 0.00 H new ATOM 0 HD3 LYS A 8 7.736 -5.685 2.770 1.00 0.00 H new ATOM 0 HE2 LYS A 8 8.402 -7.559 1.658 1.00 0.00 H new ATOM 0 HE3 LYS A 8 6.928 -7.311 0.743 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 8.818 -7.641 -0.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 8.198 -6.073 -0.914 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 9.626 -6.313 -0.028 1.00 0.00 H new ATOM 151 N ARG A 9 3.257 -4.675 1.670 1.00 0.00 N ATOM 152 CA ARG A 9 2.202 -5.352 0.932 1.00 0.00 C ATOM 153 C ARG A 9 0.867 -5.279 1.677 1.00 0.00 C ATOM 154 O ARG A 9 -0.095 -4.683 1.192 1.00 0.00 O ATOM 155 CB ARG A 9 2.587 -6.813 0.697 1.00 0.00 C ATOM 156 CG ARG A 9 3.156 -7.502 1.931 1.00 0.00 C ATOM 157 CD ARG A 9 4.605 -7.902 1.731 1.00 0.00 C ATOM 158 NE ARG A 9 4.735 -9.083 0.883 1.00 0.00 N ATOM 159 CZ ARG A 9 5.052 -9.036 -0.407 1.00 0.00 C ATOM 160 NH1 ARG A 9 5.282 -7.870 -0.995 1.00 0.00 N ATOM 161 NH2 ARG A 9 5.143 -10.157 -1.109 1.00 0.00 N ATOM 0 H ARG A 9 3.503 -5.124 2.552 1.00 0.00 H new ATOM 0 HA ARG A 9 2.082 -4.847 -0.027 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.708 -7.361 0.358 1.00 0.00 H new ATOM 0 HB3 ARG A 9 3.322 -6.861 -0.107 1.00 0.00 H new ATOM 0 HG2 ARG A 9 3.078 -6.835 2.789 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.562 -8.387 2.160 1.00 0.00 H new ATOM 0 HD2 ARG A 9 5.151 -7.072 1.283 1.00 0.00 H new ATOM 0 HD3 ARG A 9 5.064 -8.099 2.700 1.00 0.00 H new ATOM 0 HE ARG A 9 4.573 -9.997 1.305 1.00 0.00 H new ATOM 0 HH11 ARG A 9 5.216 -7.006 -0.457 1.00 0.00 H new ATOM 0 HH12 ARG A 9 5.525 -7.837 -1.985 1.00 0.00 H new ATOM 0 HH21 ARG A 9 4.970 -11.056 -0.659 1.00 0.00 H new ATOM 0 HH22 ARG A 9 5.386 -10.121 -2.099 1.00 0.00 H new ATOM 175 N ASN A 10 0.821 -5.900 2.854 1.00 0.00 N ATOM 176 CA ASN A 10 -0.386 -5.925 3.672 1.00 0.00 C ATOM 177 C ASN A 10 -0.739 -4.544 4.200 1.00 0.00 C ATOM 178 O ASN A 10 -1.600 -3.853 3.654 1.00 0.00 O ATOM 179 CB ASN A 10 -0.213 -6.893 4.828 1.00 0.00 C ATOM 180 CG ASN A 10 -1.373 -7.863 4.956 1.00 0.00 C ATOM 181 OD1 ASN A 10 -1.222 -9.062 4.722 1.00 0.00 O ATOM 182 ND2 ASN A 10 -2.539 -7.347 5.329 1.00 0.00 N ATOM 0 H ASN A 10 1.613 -6.396 3.263 1.00 0.00 H new ATOM 0 HA ASN A 10 -1.207 -6.258 3.037 1.00 0.00 H new ATOM 0 HB2 ASN A 10 0.712 -7.454 4.692 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -0.111 -6.330 5.756 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -3.355 -7.951 5.432 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -2.619 -6.347 5.513 1.00 0.00 H new ATOM 189 N ARG A 11 -0.072 -4.160 5.275 1.00 0.00 N ATOM 190 CA ARG A 11 -0.301 -2.873 5.911 1.00 0.00 C ATOM 191 C ARG A 11 0.476 -1.761 5.216 1.00 0.00 C ATOM 192 O ARG A 11 0.039 -1.328 4.130 1.00 0.00 O ATOM 193 CB ARG A 11 0.101 -2.964 7.368 1.00 0.00 C ATOM 194 CG ARG A 11 -1.075 -2.953 8.333 1.00 0.00 C ATOM 195 CD ARG A 11 -1.538 -1.533 8.625 1.00 0.00 C ATOM 196 NE ARG A 11 -0.422 -0.589 8.636 1.00 0.00 N ATOM 197 CZ ARG A 11 -0.147 0.221 9.654 1.00 0.00 C ATOM 198 NH1 ARG A 11 -0.923 0.232 10.730 1.00 0.00 N ATOM 199 NH2 ARG A 11 0.909 1.020 9.597 1.00 0.00 N ATOM 200 OXT ARG A 11 1.515 -1.333 5.761 1.00 0.00 O ATOM 0 H ARG A 11 0.641 -4.729 5.731 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.360 -2.628 5.833 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.675 -3.878 7.520 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.761 -2.130 7.606 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.900 -3.527 7.911 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -0.789 -3.443 9.264 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -2.266 -1.226 7.874 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -2.045 -1.507 9.589 1.00 0.00 H new ATOM 0 HE ARG A 11 0.181 -0.549 7.814 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -1.735 -0.383 10.779 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -0.707 0.855 11.508 1.00 0.00 H new ATOM 0 HH21 ARG A 11 1.510 1.013 8.773 1.00 0.00 H new ATOM 0 HH22 ARG A 11 1.121 1.642 10.377 1.00 0.00 H new TER 214 ARG A 11 ATOM 215 N LYS B 12 9.641 0.920 0.538 1.00 0.00 N ATOM 216 CA LYS B 12 8.626 0.555 1.561 1.00 0.00 C ATOM 217 C LYS B 12 8.095 1.791 2.274 1.00 0.00 C ATOM 218 O LYS B 12 6.993 1.777 2.822 1.00 0.00 O ATOM 219 CB LYS B 12 9.273 -0.406 2.566 1.00 0.00 C ATOM 220 CG LYS B 12 9.905 0.287 3.764 1.00 0.00 C ATOM 221 CD LYS B 12 11.138 1.087 3.366 1.00 0.00 C ATOM 222 CE LYS B 12 12.246 0.184 2.854 1.00 0.00 C ATOM 223 NZ LYS B 12 12.662 -0.817 3.875 1.00 0.00 N ATOM 0 HA LYS B 12 7.779 0.072 1.073 1.00 0.00 H new ATOM 0 HB2 LYS B 12 8.518 -1.107 2.921 1.00 0.00 H new ATOM 0 HB3 LYS B 12 10.036 -0.992 2.054 1.00 0.00 H new ATOM 0 HG2 LYS B 12 9.175 0.950 4.228 1.00 0.00 H new ATOM 0 HG3 LYS B 12 10.180 -0.457 4.512 1.00 0.00 H new ATOM 0 HD2 LYS B 12 10.871 1.810 2.595 1.00 0.00 H new ATOM 0 HD3 LYS B 12 11.497 1.655 4.224 1.00 0.00 H new ATOM 0 HE2 LYS B 12 11.908 -0.333 1.956 1.00 0.00 H new ATOM 0 HE3 LYS B 12 13.106 0.790 2.568 1.00 0.00 H new ATOM 0 HZ1 LYS B 12 13.700 -0.876 3.901 1.00 0.00 H new ATOM 0 HZ2 LYS B 12 12.308 -0.528 4.809 1.00 0.00 H new ATOM 0 HZ3 LYS B 12 12.269 -1.748 3.629 1.00 0.00 H new ATOM 239 N LEU B 13 8.882 2.864 2.266 1.00 0.00 N ATOM 240 CA LEU B 13 8.478 4.102 2.919 1.00 0.00 C ATOM 241 C LEU B 13 7.461 4.858 2.074 1.00 0.00 C ATOM 242 O LEU B 13 7.376 6.085 2.120 1.00 0.00 O ATOM 243 CB LEU B 13 9.693 4.982 3.211 1.00 0.00 C ATOM 244 CG LEU B 13 9.828 5.420 4.668 1.00 0.00 C ATOM 245 CD1 LEU B 13 11.015 4.733 5.326 1.00 0.00 C ATOM 246 CD2 LEU B 13 9.960 6.932 4.759 1.00 0.00 C ATOM 0 H LEU B 13 9.797 2.900 1.817 1.00 0.00 H new ATOM 0 HA LEU B 13 8.006 3.843 3.867 1.00 0.00 H new ATOM 0 HB2 LEU B 13 10.594 4.441 2.924 1.00 0.00 H new ATOM 0 HB3 LEU B 13 9.641 5.871 2.582 1.00 0.00 H new ATOM 0 HG LEU B 13 8.926 5.123 5.203 1.00 0.00 H new ATOM 0 HD11 LEU B 13 11.094 5.058 6.363 1.00 0.00 H new ATOM 0 HD12 LEU B 13 10.874 3.653 5.294 1.00 0.00 H new ATOM 0 HD13 LEU B 13 11.929 4.995 4.793 1.00 0.00 H new ATOM 0 HD21 LEU B 13 10.055 7.227 5.804 1.00 0.00 H new ATOM 0 HD22 LEU B 13 10.845 7.254 4.209 1.00 0.00 H new ATOM 0 HD23 LEU B 13 9.075 7.401 4.329 1.00 0.00 H new ATOM 258 N LEU B 14 6.679 4.099 1.322 1.00 0.00 N ATOM 259 CA LEU B 14 5.639 4.651 0.472 1.00 0.00 C ATOM 260 C LEU B 14 4.332 3.917 0.754 1.00 0.00 C ATOM 261 O LEU B 14 3.244 4.484 0.646 1.00 0.00 O ATOM 262 CB LEU B 14 6.033 4.525 -1.007 1.00 0.00 C ATOM 263 CG LEU B 14 4.901 4.149 -1.968 1.00 0.00 C ATOM 264 CD1 LEU B 14 3.952 5.323 -2.163 1.00 0.00 C ATOM 265 CD2 LEU B 14 5.468 3.697 -3.306 1.00 0.00 C ATOM 0 H LEU B 14 6.749 3.082 1.285 1.00 0.00 H new ATOM 0 HA LEU B 14 5.509 5.711 0.689 1.00 0.00 H new ATOM 0 HB2 LEU B 14 6.460 5.474 -1.332 1.00 0.00 H new ATOM 0 HB3 LEU B 14 6.820 3.776 -1.091 1.00 0.00 H new ATOM 0 HG LEU B 14 4.340 3.322 -1.532 1.00 0.00 H new ATOM 0 HD11 LEU B 14 3.155 5.036 -2.849 1.00 0.00 H new ATOM 0 HD12 LEU B 14 3.521 5.605 -1.203 1.00 0.00 H new ATOM 0 HD13 LEU B 14 4.500 6.169 -2.577 1.00 0.00 H new ATOM 0 HD21 LEU B 14 4.651 3.433 -3.977 1.00 0.00 H new ATOM 0 HD22 LEU B 14 6.052 4.506 -3.745 1.00 0.00 H new ATOM 0 HD23 LEU B 14 6.108 2.828 -3.155 1.00 0.00 H new ATOM 277 N ILE B 15 4.461 2.649 1.128 1.00 0.00 N ATOM 278 CA ILE B 15 3.311 1.815 1.445 1.00 0.00 C ATOM 279 C ILE B 15 3.393 1.271 2.875 1.00 0.00 C ATOM 280 O ILE B 15 2.505 1.508 3.688 1.00 0.00 O ATOM 281 CB ILE B 15 3.188 0.641 0.448 1.00 0.00 C ATOM 282 CG1 ILE B 15 2.344 -0.496 1.033 1.00 0.00 C ATOM 283 CG2 ILE B 15 4.567 0.130 0.053 1.00 0.00 C ATOM 284 CD1 ILE B 15 0.979 -0.057 1.508 1.00 0.00 C ATOM 0 H ILE B 15 5.359 2.174 1.219 1.00 0.00 H new ATOM 0 HA ILE B 15 2.424 2.444 1.363 1.00 0.00 H new ATOM 0 HB ILE B 15 2.683 1.011 -0.445 1.00 0.00 H new ATOM 0 HG12 ILE B 15 2.224 -1.273 0.278 1.00 0.00 H new ATOM 0 HG13 ILE B 15 2.883 -0.944 1.868 1.00 0.00 H new ATOM 0 HG21 ILE B 15 4.461 -0.697 -0.650 1.00 0.00 H new ATOM 0 HG22 ILE B 15 5.133 0.935 -0.416 1.00 0.00 H new ATOM 0 HG23 ILE B 15 5.096 -0.215 0.942 1.00 0.00 H new ATOM 0 HD11 ILE B 15 0.440 -0.915 1.909 1.00 0.00 H new ATOM 0 HD12 ILE B 15 1.090 0.698 2.287 1.00 0.00 H new ATOM 0 HD13 ILE B 15 0.421 0.364 0.672 1.00 0.00 H new ATOM 296 N THR B 16 4.457 0.528 3.156 1.00 0.00 N ATOM 297 CA THR B 16 4.669 -0.079 4.472 1.00 0.00 C ATOM 298 C THR B 16 4.265 0.843 5.616 1.00 0.00 C ATOM 299 O THR B 16 3.370 0.539 6.405 1.00 0.00 O ATOM 300 CB THR B 16 6.152 -0.436 4.634 1.00 0.00 C ATOM 301 OG1 THR B 16 6.438 -1.684 4.048 1.00 0.00 O ATOM 302 CG2 THR B 16 6.613 -0.490 6.078 1.00 0.00 C ATOM 0 H THR B 16 5.197 0.328 2.483 1.00 0.00 H new ATOM 0 HA THR B 16 4.040 -0.968 4.520 1.00 0.00 H new ATOM 0 HB THR B 16 6.689 0.369 4.132 1.00 0.00 H new ATOM 0 HG1 THR B 16 6.645 -1.560 3.098 1.00 0.00 H new ATOM 0 HG21 THR B 16 7.671 -0.748 6.113 1.00 0.00 H new ATOM 0 HG22 THR B 16 6.461 0.483 6.545 1.00 0.00 H new ATOM 0 HG23 THR B 16 6.038 -1.244 6.616 1.00 0.00 H new ATOM 310 N ILE B 17 4.990 1.938 5.719 1.00 0.00 N ATOM 311 CA ILE B 17 4.811 2.914 6.782 1.00 0.00 C ATOM 312 C ILE B 17 4.038 4.141 6.320 1.00 0.00 C ATOM 313 O ILE B 17 3.212 4.691 7.047 1.00 0.00 O ATOM 314 CB ILE B 17 6.201 3.371 7.240 1.00 0.00 C ATOM 315 CG1 ILE B 17 6.111 4.565 8.192 1.00 0.00 C ATOM 316 CG2 ILE B 17 7.027 3.717 6.008 1.00 0.00 C ATOM 317 CD1 ILE B 17 5.733 4.179 9.603 1.00 0.00 C ATOM 0 H ILE B 17 5.730 2.181 5.060 1.00 0.00 H new ATOM 0 HA ILE B 17 4.243 2.442 7.584 1.00 0.00 H new ATOM 0 HB ILE B 17 6.682 2.564 7.792 1.00 0.00 H new ATOM 0 HG12 ILE B 17 7.071 5.080 8.209 1.00 0.00 H new ATOM 0 HG13 ILE B 17 5.376 5.273 7.807 1.00 0.00 H new ATOM 0 HG21 ILE B 17 8.020 4.044 6.316 1.00 0.00 H new ATOM 0 HG22 ILE B 17 7.116 2.837 5.371 1.00 0.00 H new ATOM 0 HG23 ILE B 17 6.537 4.518 5.454 1.00 0.00 H new ATOM 0 HD11 ILE B 17 5.687 5.073 10.225 1.00 0.00 H new ATOM 0 HD12 ILE B 17 4.759 3.690 9.598 1.00 0.00 H new ATOM 0 HD13 ILE B 17 6.480 3.495 10.006 1.00 0.00 H new ATOM 329 N HIS B 18 4.358 4.580 5.119 1.00 0.00 N ATOM 330 CA HIS B 18 3.763 5.764 4.536 1.00 0.00 C ATOM 331 C HIS B 18 2.249 5.620 4.342 1.00 0.00 C ATOM 332 O HIS B 18 1.552 6.608 4.120 1.00 0.00 O ATOM 333 CB HIS B 18 4.468 6.042 3.207 1.00 0.00 C ATOM 334 CG HIS B 18 3.818 7.085 2.366 1.00 0.00 C ATOM 335 ND1 HIS B 18 2.574 6.911 1.830 1.00 0.00 N ATOM 336 CD2 HIS B 18 4.244 8.303 1.954 1.00 0.00 C ATOM 337 CE1 HIS B 18 2.246 7.974 1.117 1.00 0.00 C ATOM 338 NE2 HIS B 18 3.244 8.835 1.177 1.00 0.00 N ATOM 0 H HIS B 18 5.042 4.122 4.517 1.00 0.00 H new ATOM 0 HA HIS B 18 3.896 6.604 5.218 1.00 0.00 H new ATOM 0 HB2 HIS B 18 5.494 6.347 3.412 1.00 0.00 H new ATOM 0 HB3 HIS B 18 4.519 5.114 2.637 1.00 0.00 H new ATOM 0 HD2 HIS B 18 5.190 8.767 2.191 1.00 0.00 H new ATOM 0 HE1 HIS B 18 1.321 8.114 0.578 1.00 0.00 H new ATOM 0 HE2 HIS B 18 3.269 9.747 0.721 1.00 0.00 H new ATOM 347 N ASP B 19 1.739 4.397 4.423 1.00 0.00 N ATOM 348 CA ASP B 19 0.306 4.169 4.246 1.00 0.00 C ATOM 349 C ASP B 19 -0.508 4.822 5.356 1.00 0.00 C ATOM 350 O ASP B 19 -1.412 5.611 5.085 1.00 0.00 O ATOM 351 CB ASP B 19 0.003 2.677 4.186 1.00 0.00 C ATOM 352 CG ASP B 19 -1.484 2.385 4.162 1.00 0.00 C ATOM 353 OD1 ASP B 19 -2.232 3.162 3.532 1.00 0.00 O ATOM 354 OD2 ASP B 19 -1.902 1.380 4.774 1.00 0.00 O ATOM 0 H ASP B 19 2.286 3.556 4.608 1.00 0.00 H new ATOM 0 HA ASP B 19 0.018 4.629 3.301 1.00 0.00 H new ATOM 0 HB2 ASP B 19 0.468 2.251 3.297 1.00 0.00 H new ATOM 0 HB3 ASP B 19 0.453 2.184 5.048 1.00 0.00 H new ATOM 359 N ARG B 20 -0.181 4.501 6.605 1.00 0.00 N ATOM 360 CA ARG B 20 -0.892 5.075 7.744 1.00 0.00 C ATOM 361 C ARG B 20 -0.695 6.583 7.791 1.00 0.00 C ATOM 362 O ARG B 20 -1.233 7.272 8.658 1.00 0.00 O ATOM 363 CB ARG B 20 -0.424 4.437 9.053 1.00 0.00 C ATOM 364 CG ARG B 20 1.060 4.111 9.083 1.00 0.00 C ATOM 365 CD ARG B 20 1.617 4.174 10.499 1.00 0.00 C ATOM 366 NE ARG B 20 0.635 3.751 11.496 1.00 0.00 N ATOM 367 CZ ARG B 20 0.865 3.750 12.805 1.00 0.00 C ATOM 368 NH1 ARG B 20 2.043 4.137 13.275 1.00 0.00 N ATOM 369 NH2 ARG B 20 -0.084 3.361 13.646 1.00 0.00 N ATOM 0 H ARG B 20 0.566 3.852 6.853 1.00 0.00 H new ATOM 0 HA ARG B 20 -1.955 4.867 7.621 1.00 0.00 H new ATOM 0 HB2 ARG B 20 -0.654 5.112 9.877 1.00 0.00 H new ATOM 0 HB3 ARG B 20 -0.991 3.521 9.223 1.00 0.00 H new ATOM 0 HG2 ARG B 20 1.223 3.115 8.671 1.00 0.00 H new ATOM 0 HG3 ARG B 20 1.600 4.812 8.447 1.00 0.00 H new ATOM 0 HD2 ARG B 20 2.500 3.539 10.569 1.00 0.00 H new ATOM 0 HD3 ARG B 20 1.938 5.193 10.717 1.00 0.00 H new ATOM 0 HE ARG B 20 -0.279 3.439 11.168 1.00 0.00 H new ATOM 0 HH11 ARG B 20 2.775 4.437 12.631 1.00 0.00 H new ATOM 0 HH12 ARG B 20 2.217 4.135 14.280 1.00 0.00 H new ATOM 0 HH21 ARG B 20 -0.991 3.062 13.288 1.00 0.00 H new ATOM 0 HH22 ARG B 20 0.094 3.361 14.650 1.00 0.00 H new ATOM 383 N LYS B 21 0.077 7.078 6.838 1.00 0.00 N ATOM 384 CA LYS B 21 0.369 8.493 6.720 1.00 0.00 C ATOM 385 C LYS B 21 -0.619 9.165 5.774 1.00 0.00 C ATOM 386 O LYS B 21 -1.265 10.156 6.115 1.00 0.00 O ATOM 387 CB LYS B 21 1.785 8.655 6.174 1.00 0.00 C ATOM 388 CG LYS B 21 1.953 9.859 5.262 1.00 0.00 C ATOM 389 CD LYS B 21 3.388 10.017 4.792 1.00 0.00 C ATOM 390 CE LYS B 21 3.990 11.330 5.267 1.00 0.00 C ATOM 391 NZ LYS B 21 3.088 12.485 4.999 1.00 0.00 N ATOM 0 H LYS B 21 0.521 6.504 6.121 1.00 0.00 H new ATOM 0 HA LYS B 21 0.284 8.962 7.700 1.00 0.00 H new ATOM 0 HB2 LYS B 21 2.479 8.743 7.010 1.00 0.00 H new ATOM 0 HB3 LYS B 21 2.059 7.754 5.626 1.00 0.00 H new ATOM 0 HG2 LYS B 21 1.297 9.754 4.398 1.00 0.00 H new ATOM 0 HG3 LYS B 21 1.642 10.761 5.790 1.00 0.00 H new ATOM 0 HD2 LYS B 21 3.987 9.186 5.164 1.00 0.00 H new ATOM 0 HD3 LYS B 21 3.422 9.973 3.703 1.00 0.00 H new ATOM 0 HE2 LYS B 21 4.194 11.270 6.336 1.00 0.00 H new ATOM 0 HE3 LYS B 21 4.946 11.492 4.768 1.00 0.00 H new ATOM 0 HZ1 LYS B 21 3.657 13.322 4.762 1.00 0.00 H new ATOM 0 HZ2 LYS B 21 2.459 12.257 4.202 1.00 0.00 H new ATOM 0 HZ3 LYS B 21 2.517 12.683 5.845 1.00 0.00 H new ATOM 405 N GLU B 22 -0.693 8.615 4.571 1.00 0.00 N ATOM 406 CA GLU B 22 -1.554 9.134 3.520 1.00 0.00 C ATOM 407 C GLU B 22 -3.040 8.976 3.847 1.00 0.00 C ATOM 408 O GLU B 22 -3.587 9.722 4.660 1.00 0.00 O ATOM 409 CB GLU B 22 -1.223 8.423 2.209 1.00 0.00 C ATOM 410 CG GLU B 22 -0.903 6.948 2.395 1.00 0.00 C ATOM 411 CD GLU B 22 -1.260 6.110 1.181 1.00 0.00 C ATOM 412 OE1 GLU B 22 -1.822 6.668 0.216 1.00 0.00 O ATOM 413 OE2 GLU B 22 -0.977 4.893 1.198 1.00 0.00 O ATOM 0 H GLU B 22 -0.155 7.793 4.296 1.00 0.00 H new ATOM 0 HA GLU B 22 -1.366 10.204 3.430 1.00 0.00 H new ATOM 0 HB2 GLU B 22 -2.066 8.522 1.526 1.00 0.00 H new ATOM 0 HB3 GLU B 22 -0.372 8.917 1.739 1.00 0.00 H new ATOM 0 HG2 GLU B 22 0.160 6.836 2.608 1.00 0.00 H new ATOM 0 HG3 GLU B 22 -1.444 6.570 3.263 1.00 0.00 H new ATOM 420 N PHE B 23 -3.694 8.022 3.185 1.00 0.00 N ATOM 421 CA PHE B 23 -5.122 7.793 3.382 1.00 0.00 C ATOM 422 C PHE B 23 -5.414 6.376 3.873 1.00 0.00 C ATOM 423 O PHE B 23 -6.334 5.721 3.381 1.00 0.00 O ATOM 424 CB PHE B 23 -5.872 8.047 2.074 1.00 0.00 C ATOM 425 CG PHE B 23 -6.210 9.492 1.843 1.00 0.00 C ATOM 426 CD1 PHE B 23 -5.211 10.449 1.762 1.00 0.00 C ATOM 427 CD2 PHE B 23 -7.528 9.893 1.706 1.00 0.00 C ATOM 428 CE1 PHE B 23 -5.521 11.778 1.550 1.00 0.00 C ATOM 429 CE2 PHE B 23 -7.845 11.221 1.493 1.00 0.00 C ATOM 430 CZ PHE B 23 -6.840 12.165 1.414 1.00 0.00 C ATOM 0 H PHE B 23 -3.257 7.396 2.508 1.00 0.00 H new ATOM 0 HA PHE B 23 -5.463 8.487 4.150 1.00 0.00 H new ATOM 0 HB2 PHE B 23 -5.266 7.687 1.242 1.00 0.00 H new ATOM 0 HB3 PHE B 23 -6.792 7.463 2.074 1.00 0.00 H new ATOM 0 HD1 PHE B 23 -4.178 10.152 1.866 1.00 0.00 H new ATOM 0 HD2 PHE B 23 -8.318 9.159 1.766 1.00 0.00 H new ATOM 0 HE1 PHE B 23 -4.733 12.514 1.491 1.00 0.00 H new ATOM 0 HE2 PHE B 23 -8.877 11.520 1.388 1.00 0.00 H new ATOM 0 HZ PHE B 23 -7.085 13.203 1.246 1.00 0.00 H new ATOM 440 N ALA B 24 -4.642 5.909 4.846 1.00 0.00 N ATOM 441 CA ALA B 24 -4.840 4.574 5.395 1.00 0.00 C ATOM 442 C ALA B 24 -6.182 4.465 6.106 1.00 0.00 C ATOM 443 O ALA B 24 -6.581 3.378 6.527 1.00 0.00 O ATOM 444 CB ALA B 24 -3.713 4.208 6.342 1.00 0.00 C ATOM 0 H ALA B 24 -3.876 6.432 5.270 1.00 0.00 H new ATOM 0 HA ALA B 24 -4.837 3.871 4.562 1.00 0.00 H new ATOM 0 HB1 ALA B 24 -3.882 3.207 6.739 1.00 0.00 H new ATOM 0 HB2 ALA B 24 -2.765 4.229 5.805 1.00 0.00 H new ATOM 0 HB3 ALA B 24 -3.681 4.924 7.163 1.00 0.00 H new ATOM 450 N LYS B 25 -6.877 5.593 6.233 1.00 0.00 N ATOM 451 CA LYS B 25 -8.180 5.618 6.887 1.00 0.00 C ATOM 452 C LYS B 25 -9.070 4.515 6.331 1.00 0.00 C ATOM 453 O LYS B 25 -9.641 3.726 7.084 1.00 0.00 O ATOM 454 CB LYS B 25 -8.851 6.981 6.703 1.00 0.00 C ATOM 455 CG LYS B 25 -8.481 7.676 5.403 1.00 0.00 C ATOM 456 CD LYS B 25 -7.583 8.879 5.648 1.00 0.00 C ATOM 457 CE LYS B 25 -8.334 10.185 5.447 1.00 0.00 C ATOM 458 NZ LYS B 25 -7.446 11.262 4.930 1.00 0.00 N ATOM 0 H LYS B 25 -6.559 6.500 5.892 1.00 0.00 H new ATOM 0 HA LYS B 25 -8.032 5.448 7.953 1.00 0.00 H new ATOM 0 HB2 LYS B 25 -9.933 6.851 6.740 1.00 0.00 H new ATOM 0 HB3 LYS B 25 -8.579 7.625 7.539 1.00 0.00 H new ATOM 0 HG2 LYS B 25 -7.974 6.971 4.744 1.00 0.00 H new ATOM 0 HG3 LYS B 25 -9.388 7.996 4.890 1.00 0.00 H new ATOM 0 HD2 LYS B 25 -7.187 8.838 6.663 1.00 0.00 H new ATOM 0 HD3 LYS B 25 -6.729 8.841 4.971 1.00 0.00 H new ATOM 0 HE2 LYS B 25 -9.157 10.027 4.750 1.00 0.00 H new ATOM 0 HE3 LYS B 25 -8.774 10.500 6.393 1.00 0.00 H new ATOM 0 HZ1 LYS B 25 -7.807 12.187 5.239 1.00 0.00 H new ATOM 0 HZ2 LYS B 25 -6.483 11.125 5.299 1.00 0.00 H new ATOM 0 HZ3 LYS B 25 -7.427 11.227 3.891 1.00 0.00 H new ATOM 472 N PHE B 26 -9.168 4.452 5.006 1.00 0.00 N ATOM 473 CA PHE B 26 -9.973 3.427 4.354 1.00 0.00 C ATOM 474 C PHE B 26 -9.122 2.568 3.437 1.00 0.00 C ATOM 475 O PHE B 26 -9.644 1.810 2.623 1.00 0.00 O ATOM 476 CB PHE B 26 -11.143 4.041 3.579 1.00 0.00 C ATOM 477 CG PHE B 26 -10.988 5.505 3.294 1.00 0.00 C ATOM 478 CD1 PHE B 26 -10.073 5.942 2.355 1.00 0.00 C ATOM 479 CD2 PHE B 26 -11.760 6.440 3.962 1.00 0.00 C ATOM 480 CE1 PHE B 26 -9.927 7.285 2.084 1.00 0.00 C ATOM 481 CE2 PHE B 26 -11.621 7.788 3.696 1.00 0.00 C ATOM 482 CZ PHE B 26 -10.703 8.212 2.755 1.00 0.00 C ATOM 0 H PHE B 26 -8.702 5.096 4.367 1.00 0.00 H new ATOM 0 HA PHE B 26 -10.386 2.791 5.137 1.00 0.00 H new ATOM 0 HB2 PHE B 26 -11.259 3.508 2.635 1.00 0.00 H new ATOM 0 HB3 PHE B 26 -12.061 3.888 4.146 1.00 0.00 H new ATOM 0 HD1 PHE B 26 -9.465 5.222 1.827 1.00 0.00 H new ATOM 0 HD2 PHE B 26 -12.478 6.112 4.699 1.00 0.00 H new ATOM 0 HE1 PHE B 26 -9.207 7.613 1.349 1.00 0.00 H new ATOM 0 HE2 PHE B 26 -12.229 8.509 4.223 1.00 0.00 H new ATOM 0 HZ PHE B 26 -10.592 9.265 2.544 1.00 0.00 H new ATOM 492 N GLU B 27 -7.807 2.665 3.595 1.00 0.00 N ATOM 493 CA GLU B 27 -6.895 1.868 2.793 1.00 0.00 C ATOM 494 C GLU B 27 -6.840 0.447 3.328 1.00 0.00 C ATOM 495 O GLU B 27 -6.017 -0.362 2.908 1.00 0.00 O ATOM 496 CB GLU B 27 -5.507 2.490 2.778 1.00 0.00 C ATOM 497 CG GLU B 27 -5.170 3.140 1.456 1.00 0.00 C ATOM 498 CD GLU B 27 -3.804 2.730 0.943 1.00 0.00 C ATOM 499 OE1 GLU B 27 -3.373 1.596 1.238 1.00 0.00 O ATOM 500 OE2 GLU B 27 -3.164 3.546 0.245 1.00 0.00 O ATOM 0 H GLU B 27 -7.354 3.284 4.267 1.00 0.00 H new ATOM 0 HA GLU B 27 -7.263 1.842 1.767 1.00 0.00 H new ATOM 0 HB2 GLU B 27 -5.439 3.234 3.571 1.00 0.00 H new ATOM 0 HB3 GLU B 27 -4.767 1.721 2.998 1.00 0.00 H new ATOM 0 HG2 GLU B 27 -5.927 2.873 0.719 1.00 0.00 H new ATOM 0 HG3 GLU B 27 -5.203 4.224 1.568 1.00 0.00 H new ATOM 507 N GLU B 28 -7.745 0.157 4.249 1.00 0.00 N ATOM 508 CA GLU B 28 -7.852 -1.161 4.844 1.00 0.00 C ATOM 509 C GLU B 28 -9.248 -1.705 4.577 1.00 0.00 C ATOM 510 O GLU B 28 -9.592 -2.817 4.980 1.00 0.00 O ATOM 511 CB GLU B 28 -7.575 -1.092 6.346 1.00 0.00 C ATOM 512 CG GLU B 28 -6.126 -0.776 6.679 1.00 0.00 C ATOM 513 CD GLU B 28 -5.242 -2.008 6.670 1.00 0.00 C ATOM 514 OE1 GLU B 28 -5.235 -2.741 7.681 1.00 0.00 O ATOM 515 OE2 GLU B 28 -4.557 -2.238 5.652 1.00 0.00 O ATOM 0 H GLU B 28 -8.425 0.830 4.603 1.00 0.00 H new ATOM 0 HA GLU B 28 -7.112 -1.828 4.401 1.00 0.00 H new ATOM 0 HB2 GLU B 28 -8.217 -0.332 6.792 1.00 0.00 H new ATOM 0 HB3 GLU B 28 -7.845 -2.044 6.802 1.00 0.00 H new ATOM 0 HG2 GLU B 28 -5.742 -0.053 5.960 1.00 0.00 H new ATOM 0 HG3 GLU B 28 -6.077 -0.306 7.661 1.00 0.00 H new ATOM 522 N GLU B 29 -10.044 -0.889 3.887 1.00 0.00 N ATOM 523 CA GLU B 29 -11.413 -1.241 3.542 1.00 0.00 C ATOM 524 C GLU B 29 -11.611 -1.240 2.027 1.00 0.00 C ATOM 525 O GLU B 29 -11.772 -2.294 1.412 1.00 0.00 O ATOM 526 CB GLU B 29 -12.388 -0.257 4.194 1.00 0.00 C ATOM 527 CG GLU B 29 -12.583 -0.493 5.683 1.00 0.00 C ATOM 528 CD GLU B 29 -14.035 -0.716 6.052 1.00 0.00 C ATOM 529 OE1 GLU B 29 -14.620 -1.716 5.583 1.00 0.00 O ATOM 530 OE2 GLU B 29 -14.590 0.108 6.808 1.00 0.00 O ATOM 0 H GLU B 29 -9.755 0.031 3.554 1.00 0.00 H new ATOM 0 HA GLU B 29 -11.611 -2.246 3.915 1.00 0.00 H new ATOM 0 HB2 GLU B 29 -12.024 0.759 4.040 1.00 0.00 H new ATOM 0 HB3 GLU B 29 -13.354 -0.329 3.693 1.00 0.00 H new ATOM 0 HG2 GLU B 29 -11.997 -1.359 5.990 1.00 0.00 H new ATOM 0 HG3 GLU B 29 -12.199 0.364 6.236 1.00 0.00 H new ATOM 537 N ARG B 30 -11.608 -0.047 1.433 1.00 0.00 N ATOM 538 CA ARG B 30 -11.798 0.092 -0.009 1.00 0.00 C ATOM 539 C ARG B 30 -10.609 0.779 -0.678 1.00 0.00 C ATOM 540 O ARG B 30 -10.226 0.422 -1.792 1.00 0.00 O ATOM 541 CB ARG B 30 -13.084 0.872 -0.294 1.00 0.00 C ATOM 542 CG ARG B 30 -12.855 2.235 -0.926 1.00 0.00 C ATOM 543 CD ARG B 30 -13.061 2.192 -2.432 1.00 0.00 C ATOM 544 NE ARG B 30 -14.386 1.690 -2.787 1.00 0.00 N ATOM 545 CZ ARG B 30 -15.454 2.469 -2.940 1.00 0.00 C ATOM 546 NH1 ARG B 30 -15.351 3.781 -2.779 1.00 0.00 N ATOM 547 NH2 ARG B 30 -16.625 1.934 -3.258 1.00 0.00 N ATOM 0 H ARG B 30 -11.476 0.835 1.928 1.00 0.00 H new ATOM 0 HA ARG B 30 -11.877 -0.910 -0.430 1.00 0.00 H new ATOM 0 HB2 ARG B 30 -13.717 0.279 -0.954 1.00 0.00 H new ATOM 0 HB3 ARG B 30 -13.631 1.003 0.640 1.00 0.00 H new ATOM 0 HG2 ARG B 30 -13.538 2.961 -0.485 1.00 0.00 H new ATOM 0 HG3 ARG B 30 -11.843 2.574 -0.706 1.00 0.00 H new ATOM 0 HD2 ARG B 30 -12.929 3.192 -2.845 1.00 0.00 H new ATOM 0 HD3 ARG B 30 -12.299 1.557 -2.885 1.00 0.00 H new ATOM 0 HE ARG B 30 -14.499 0.686 -2.925 1.00 0.00 H new ATOM 0 HH11 ARG B 30 -14.451 4.196 -2.537 1.00 0.00 H new ATOM 0 HH12 ARG B 30 -16.172 4.375 -2.897 1.00 0.00 H new ATOM 0 HH21 ARG B 30 -16.707 0.925 -3.385 1.00 0.00 H new ATOM 0 HH22 ARG B 30 -17.444 2.531 -3.375 1.00 0.00 H new ATOM 561 N ALA B 31 -10.043 1.780 -0.005 1.00 0.00 N ATOM 562 CA ALA B 31 -8.915 2.530 -0.551 1.00 0.00 C ATOM 563 C ALA B 31 -7.695 1.654 -0.784 1.00 0.00 C ATOM 564 O ALA B 31 -6.622 2.154 -1.106 1.00 0.00 O ATOM 565 CB ALA B 31 -8.539 3.680 0.356 1.00 0.00 C ATOM 0 H ALA B 31 -10.347 2.089 0.918 1.00 0.00 H new ATOM 0 HA ALA B 31 -9.243 2.917 -1.516 1.00 0.00 H new ATOM 0 HB1 ALA B 31 -7.697 4.222 -0.074 1.00 0.00 H new ATOM 0 HB2 ALA B 31 -9.389 4.354 0.460 1.00 0.00 H new ATOM 0 HB3 ALA B 31 -8.260 3.294 1.336 1.00 0.00 H new ATOM 571 N ARG B 32 -7.858 0.351 -0.633 1.00 0.00 N ATOM 572 CA ARG B 32 -6.759 -0.570 -0.845 1.00 0.00 C ATOM 573 C ARG B 32 -6.977 -1.365 -2.107 1.00 0.00 C ATOM 574 O ARG B 32 -6.074 -1.507 -2.925 1.00 0.00 O ATOM 575 CB ARG B 32 -6.617 -1.519 0.326 1.00 0.00 C ATOM 576 CG ARG B 32 -5.182 -1.912 0.602 1.00 0.00 C ATOM 577 CD ARG B 32 -4.568 -2.558 -0.622 1.00 0.00 C ATOM 578 NE ARG B 32 -4.781 -4.002 -0.642 1.00 0.00 N ATOM 579 CZ ARG B 32 -3.797 -4.893 -0.576 1.00 0.00 C ATOM 580 NH1 ARG B 32 -2.536 -4.490 -0.491 1.00 0.00 N ATOM 581 NH2 ARG B 32 -4.074 -6.190 -0.592 1.00 0.00 N ATOM 0 H ARG B 32 -8.738 -0.090 -0.365 1.00 0.00 H new ATOM 0 HA ARG B 32 -5.845 0.016 -0.938 1.00 0.00 H new ATOM 0 HB2 ARG B 32 -7.037 -1.052 1.217 1.00 0.00 H new ATOM 0 HB3 ARG B 32 -7.202 -2.418 0.131 1.00 0.00 H new ATOM 0 HG2 ARG B 32 -4.605 -1.032 0.885 1.00 0.00 H new ATOM 0 HG3 ARG B 32 -5.143 -2.603 1.444 1.00 0.00 H new ATOM 0 HD2 ARG B 32 -4.999 -2.115 -1.520 1.00 0.00 H new ATOM 0 HD3 ARG B 32 -3.499 -2.349 -0.645 1.00 0.00 H new ATOM 0 HE ARG B 32 -5.739 -4.346 -0.710 1.00 0.00 H new ATOM 0 HH11 ARG B 32 -2.319 -3.493 -0.476 1.00 0.00 H new ATOM 0 HH12 ARG B 32 -1.783 -5.177 -0.441 1.00 0.00 H new ATOM 0 HH21 ARG B 32 -5.042 -6.504 -0.655 1.00 0.00 H new ATOM 0 HH22 ARG B 32 -3.319 -6.873 -0.541 1.00 0.00 H new ATOM 595 N ALA B 33 -8.183 -1.880 -2.271 1.00 0.00 N ATOM 596 CA ALA B 33 -8.492 -2.646 -3.461 1.00 0.00 C ATOM 597 C ALA B 33 -8.219 -1.796 -4.688 1.00 0.00 C ATOM 598 O ALA B 33 -8.109 -2.300 -5.806 1.00 0.00 O ATOM 599 CB ALA B 33 -9.915 -3.146 -3.420 1.00 0.00 C ATOM 0 H ALA B 33 -8.951 -1.783 -1.607 1.00 0.00 H new ATOM 0 HA ALA B 33 -7.852 -3.527 -3.508 1.00 0.00 H new ATOM 0 HB1 ALA B 33 -10.126 -3.719 -4.323 1.00 0.00 H new ATOM 0 HB2 ALA B 33 -10.052 -3.783 -2.546 1.00 0.00 H new ATOM 0 HB3 ALA B 33 -10.597 -2.298 -3.361 1.00 0.00 H new ATOM 605 N LYS B 34 -8.047 -0.498 -4.443 1.00 0.00 N ATOM 606 CA LYS B 34 -7.709 0.448 -5.491 1.00 0.00 C ATOM 607 C LYS B 34 -6.420 -0.023 -6.134 1.00 0.00 C ATOM 608 O LYS B 34 -6.243 0.009 -7.352 1.00 0.00 O ATOM 609 CB LYS B 34 -7.512 1.844 -4.884 1.00 0.00 C ATOM 610 CG LYS B 34 -8.499 2.170 -3.781 1.00 0.00 C ATOM 611 CD LYS B 34 -9.928 2.156 -4.287 1.00 0.00 C ATOM 612 CE LYS B 34 -10.342 3.515 -4.830 1.00 0.00 C ATOM 613 NZ LYS B 34 -10.417 4.544 -3.757 1.00 0.00 N ATOM 0 H LYS B 34 -8.138 -0.080 -3.517 1.00 0.00 H new ATOM 0 HA LYS B 34 -8.506 0.505 -6.232 1.00 0.00 H new ATOM 0 HB2 LYS B 34 -6.499 1.919 -4.488 1.00 0.00 H new ATOM 0 HB3 LYS B 34 -7.602 2.590 -5.673 1.00 0.00 H new ATOM 0 HG2 LYS B 34 -8.392 1.448 -2.972 1.00 0.00 H new ATOM 0 HG3 LYS B 34 -8.269 3.151 -3.365 1.00 0.00 H new ATOM 0 HD2 LYS B 34 -10.030 1.404 -5.070 1.00 0.00 H new ATOM 0 HD3 LYS B 34 -10.599 1.867 -3.478 1.00 0.00 H new ATOM 0 HE2 LYS B 34 -9.629 3.835 -5.590 1.00 0.00 H new ATOM 0 HE3 LYS B 34 -11.312 3.430 -5.319 1.00 0.00 H new ATOM 0 HZ1 LYS B 34 -11.062 5.305 -4.050 1.00 0.00 H new ATOM 0 HZ2 LYS B 34 -10.771 4.108 -2.882 1.00 0.00 H new ATOM 0 HZ3 LYS B 34 -9.470 4.939 -3.588 1.00 0.00 H new ATOM 627 N TRP B 35 -5.536 -0.482 -5.261 1.00 0.00 N ATOM 628 CA TRP B 35 -4.235 -1.006 -5.640 1.00 0.00 C ATOM 629 C TRP B 35 -4.372 -2.437 -6.149 1.00 0.00 C ATOM 630 O TRP B 35 -3.628 -2.873 -7.028 1.00 0.00 O ATOM 631 CB TRP B 35 -3.314 -0.972 -4.420 1.00 0.00 C ATOM 632 CG TRP B 35 -3.597 0.171 -3.500 1.00 0.00 C ATOM 633 CD1 TRP B 35 -3.591 0.127 -2.143 1.00 0.00 C ATOM 634 CD2 TRP B 35 -3.950 1.514 -3.857 1.00 0.00 C ATOM 635 NE1 TRP B 35 -3.917 1.348 -1.632 1.00 0.00 N ATOM 636 CE2 TRP B 35 -4.139 2.216 -2.659 1.00 0.00 C ATOM 637 CE3 TRP B 35 -4.125 2.191 -5.067 1.00 0.00 C ATOM 638 CZ2 TRP B 35 -4.493 3.553 -2.626 1.00 0.00 C ATOM 639 CZ3 TRP B 35 -4.479 3.527 -5.037 1.00 0.00 C ATOM 640 CH2 TRP B 35 -4.661 4.197 -3.820 1.00 0.00 C ATOM 0 H TRP B 35 -5.706 -0.501 -4.255 1.00 0.00 H new ATOM 0 HA TRP B 35 -3.814 -0.395 -6.438 1.00 0.00 H new ATOM 0 HB2 TRP B 35 -3.417 -1.907 -3.869 1.00 0.00 H new ATOM 0 HB3 TRP B 35 -2.279 -0.912 -4.756 1.00 0.00 H new ATOM 0 HD1 TRP B 35 -3.361 -0.748 -1.554 1.00 0.00 H new ATOM 0 HE1 TRP B 35 -3.984 1.576 -0.640 1.00 0.00 H new ATOM 0 HE3 TRP B 35 -3.986 1.680 -6.008 1.00 0.00 H new ATOM 0 HZ2 TRP B 35 -4.632 4.071 -1.688 1.00 0.00 H new ATOM 0 HZ3 TRP B 35 -4.617 4.062 -5.965 1.00 0.00 H new ATOM 0 HH2 TRP B 35 -4.939 5.241 -3.825 1.00 0.00 H new ATOM 651 N ASP B 36 -5.335 -3.155 -5.577 1.00 0.00 N ATOM 652 CA ASP B 36 -5.599 -4.542 -5.945 1.00 0.00 C ATOM 653 C ASP B 36 -5.787 -4.688 -7.452 1.00 0.00 C ATOM 654 O ASP B 36 -6.606 -3.937 -8.021 1.00 0.00 O ATOM 655 CB ASP B 36 -6.843 -5.045 -5.214 1.00 0.00 C ATOM 656 CG ASP B 36 -6.543 -6.218 -4.302 1.00 0.00 C ATOM 657 OD1 ASP B 36 -5.912 -6.003 -3.246 1.00 0.00 O ATOM 658 OD2 ASP B 36 -6.941 -7.352 -4.644 1.00 0.00 O ATOM 659 OXT ASP B 36 -5.112 -5.552 -8.051 1.00 0.00 O ATOM 0 H ASP B 36 -5.951 -2.793 -4.849 1.00 0.00 H new ATOM 0 HA ASP B 36 -4.737 -5.141 -5.652 1.00 0.00 H new ATOM 0 HB2 ASP B 36 -7.270 -4.232 -4.627 1.00 0.00 H new ATOM 0 HB3 ASP B 36 -7.596 -5.340 -5.945 1.00 0.00 H new TER 664 ASP B 36