USER MOD reduce.3.24.130724 H: found=0, std=0, add=333, rem=0, adj=7 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 -113:sc= -9.48! (180deg=-14.6!) USER MOD Single : A 1 MET N :NH3+ -172:sc= 0.416 (180deg=0.327) USER MOD Single : A 3 LYS NZ :NH3+ -113:sc= -2.9! (180deg=-3.32!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN :FLIP amide:sc=-0.00882 F(o=-1.5,f=-0.0088) USER MOD Single : B 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 16 THR OG1 : rot 78:sc= -4.58 USER MOD Single : B 18 HIS : no HE2:sc= -3.52 K(o=-3.5,f=-7.5!) USER MOD Single : B 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 25 LYS NZ :NH3+ -149:sc= -0.352 (180deg=-1.43!) USER MOD Single : B 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 13.500 -6.171 9.204 1.00 0.00 N ATOM 2 CA MET A 1 12.667 -4.946 9.313 1.00 0.00 C ATOM 3 C MET A 1 11.669 -5.048 10.469 1.00 0.00 C ATOM 4 O MET A 1 11.948 -5.689 11.484 1.00 0.00 O ATOM 5 CB MET A 1 11.942 -4.721 7.988 1.00 0.00 C ATOM 6 CG MET A 1 11.973 -5.911 7.044 1.00 0.00 C ATOM 7 SD MET A 1 11.017 -7.316 7.651 1.00 0.00 S ATOM 8 CE MET A 1 9.573 -6.494 8.319 1.00 0.00 C ATOM 0 H1 MET A 1 14.253 -6.018 8.503 1.00 0.00 H new ATOM 0 H2 MET A 1 13.926 -6.385 10.128 1.00 0.00 H new ATOM 0 H3 MET A 1 12.905 -6.970 8.904 1.00 0.00 H new ATOM 0 HA MET A 1 13.314 -4.095 9.525 1.00 0.00 H new ATOM 0 HB2 MET A 1 10.903 -4.465 8.196 1.00 0.00 H new ATOM 0 HB3 MET A 1 12.388 -3.863 7.485 1.00 0.00 H new ATOM 0 HG2 MET A 1 11.585 -5.607 6.072 1.00 0.00 H new ATOM 0 HG3 MET A 1 13.007 -6.220 6.892 1.00 0.00 H new ATOM 0 HE1 MET A 1 9.556 -6.611 9.403 1.00 0.00 H new ATOM 0 HE2 MET A 1 9.610 -5.434 8.069 1.00 0.00 H new ATOM 0 HE3 MET A 1 8.673 -6.936 7.892 1.00 0.00 H new ATOM 20 N TRP A 2 10.518 -4.395 10.321 1.00 0.00 N ATOM 21 CA TRP A 2 9.492 -4.393 11.364 1.00 0.00 C ATOM 22 C TRP A 2 8.175 -4.982 10.859 1.00 0.00 C ATOM 23 O TRP A 2 7.793 -6.088 11.240 1.00 0.00 O ATOM 24 CB TRP A 2 9.263 -2.959 11.860 1.00 0.00 C ATOM 25 CG TRP A 2 10.242 -1.995 11.288 1.00 0.00 C ATOM 26 CD1 TRP A 2 11.366 -1.475 11.862 1.00 0.00 C ATOM 27 CD2 TRP A 2 10.164 -1.453 9.988 1.00 0.00 C ATOM 28 NE1 TRP A 2 11.995 -0.635 10.968 1.00 0.00 N ATOM 29 CE2 TRP A 2 11.266 -0.611 9.805 1.00 0.00 C ATOM 30 CE3 TRP A 2 9.252 -1.615 8.960 1.00 0.00 C ATOM 31 CZ2 TRP A 2 11.474 0.071 8.612 1.00 0.00 C ATOM 32 CZ3 TRP A 2 9.452 -0.946 7.787 1.00 0.00 C ATOM 33 CH2 TRP A 2 10.557 -0.111 7.614 1.00 0.00 C ATOM 0 H TRP A 2 10.272 -3.860 9.488 1.00 0.00 H new ATOM 0 HA TRP A 2 9.845 -5.017 12.185 1.00 0.00 H new ATOM 0 HB2 TRP A 2 8.253 -2.644 11.598 1.00 0.00 H new ATOM 0 HB3 TRP A 2 9.331 -2.939 12.948 1.00 0.00 H new ATOM 0 HD1 TRP A 2 11.710 -1.689 12.863 1.00 0.00 H new ATOM 0 HE1 TRP A 2 12.857 -0.118 11.141 1.00 0.00 H new ATOM 0 HE3 TRP A 2 8.395 -2.261 9.084 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 12.327 0.720 8.478 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 8.744 -1.065 6.980 1.00 0.00 H new ATOM 0 HH2 TRP A 2 10.690 0.402 6.673 1.00 0.00 H new ATOM 44 N LYS A 3 7.473 -4.222 10.018 1.00 0.00 N ATOM 45 CA LYS A 3 6.184 -4.654 9.482 1.00 0.00 C ATOM 46 C LYS A 3 6.178 -4.719 7.962 1.00 0.00 C ATOM 47 O LYS A 3 5.421 -5.491 7.383 1.00 0.00 O ATOM 48 CB LYS A 3 5.079 -3.712 9.961 1.00 0.00 C ATOM 49 CG LYS A 3 5.279 -2.265 9.540 1.00 0.00 C ATOM 50 CD LYS A 3 6.329 -1.574 10.378 1.00 0.00 C ATOM 51 CE LYS A 3 6.437 -0.103 10.030 1.00 0.00 C ATOM 52 NZ LYS A 3 5.102 0.523 9.822 1.00 0.00 N ATOM 0 H LYS A 3 7.776 -3.304 9.694 1.00 0.00 H new ATOM 0 HA LYS A 3 6.003 -5.663 9.852 1.00 0.00 H new ATOM 0 HB2 LYS A 3 4.122 -4.064 9.575 1.00 0.00 H new ATOM 0 HB3 LYS A 3 5.021 -3.759 11.048 1.00 0.00 H new ATOM 0 HG2 LYS A 3 5.571 -2.229 8.490 1.00 0.00 H new ATOM 0 HG3 LYS A 3 4.334 -1.728 9.626 1.00 0.00 H new ATOM 0 HD2 LYS A 3 6.082 -1.682 11.434 1.00 0.00 H new ATOM 0 HD3 LYS A 3 7.294 -2.057 10.225 1.00 0.00 H new ATOM 0 HE2 LYS A 3 6.962 0.421 10.829 1.00 0.00 H new ATOM 0 HE3 LYS A 3 7.036 0.012 9.126 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 4.998 0.795 8.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 4.357 -0.156 10.076 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 5.018 1.369 10.421 1.00 0.00 H new ATOM 66 N VAL A 4 7.005 -3.894 7.328 1.00 0.00 N ATOM 67 CA VAL A 4 7.092 -3.833 5.867 1.00 0.00 C ATOM 68 C VAL A 4 6.975 -5.202 5.229 1.00 0.00 C ATOM 69 O VAL A 4 6.241 -5.371 4.259 1.00 0.00 O ATOM 70 CB VAL A 4 8.412 -3.197 5.422 1.00 0.00 C ATOM 71 CG1 VAL A 4 9.540 -3.690 6.286 1.00 0.00 C ATOM 72 CG2 VAL A 4 8.718 -3.503 3.972 1.00 0.00 C ATOM 0 H VAL A 4 7.633 -3.249 7.808 1.00 0.00 H new ATOM 0 HA VAL A 4 6.253 -3.220 5.537 1.00 0.00 H new ATOM 0 HB VAL A 4 8.309 -2.117 5.528 1.00 0.00 H new ATOM 0 HG11 VAL A 4 10.474 -3.232 5.961 1.00 0.00 H new ATOM 0 HG12 VAL A 4 9.346 -3.422 7.325 1.00 0.00 H new ATOM 0 HG13 VAL A 4 9.618 -4.774 6.199 1.00 0.00 H new ATOM 0 HG21 VAL A 4 9.662 -3.035 3.693 1.00 0.00 H new ATOM 0 HG22 VAL A 4 8.794 -4.582 3.836 1.00 0.00 H new ATOM 0 HG23 VAL A 4 7.919 -3.113 3.341 1.00 0.00 H new ATOM 82 N GLY A 5 7.705 -6.171 5.773 1.00 0.00 N ATOM 83 CA GLY A 5 7.665 -7.518 5.239 1.00 0.00 C ATOM 84 C GLY A 5 6.301 -7.856 4.708 1.00 0.00 C ATOM 85 O GLY A 5 6.168 -8.449 3.638 1.00 0.00 O ATOM 0 H GLY A 5 8.323 -6.046 6.574 1.00 0.00 H new ATOM 0 HA2 GLY A 5 8.402 -7.617 4.442 1.00 0.00 H new ATOM 0 HA3 GLY A 5 7.940 -8.229 6.018 1.00 0.00 H new ATOM 89 N PHE A 6 5.283 -7.450 5.450 1.00 0.00 N ATOM 90 CA PHE A 6 3.929 -7.672 5.055 1.00 0.00 C ATOM 91 C PHE A 6 3.212 -6.351 4.872 1.00 0.00 C ATOM 92 O PHE A 6 2.100 -6.311 4.366 1.00 0.00 O ATOM 93 CB PHE A 6 3.209 -8.487 6.097 1.00 0.00 C ATOM 94 CG PHE A 6 4.108 -9.146 7.106 1.00 0.00 C ATOM 95 CD1 PHE A 6 4.900 -10.227 6.751 1.00 0.00 C ATOM 96 CD2 PHE A 6 4.160 -8.681 8.411 1.00 0.00 C ATOM 97 CE1 PHE A 6 5.726 -10.832 7.679 1.00 0.00 C ATOM 98 CE2 PHE A 6 4.985 -9.282 9.343 1.00 0.00 C ATOM 99 CZ PHE A 6 5.769 -10.358 8.976 1.00 0.00 C ATOM 0 H PHE A 6 5.387 -6.960 6.338 1.00 0.00 H new ATOM 0 HA PHE A 6 3.933 -8.215 4.110 1.00 0.00 H new ATOM 0 HB2 PHE A 6 2.506 -7.841 6.623 1.00 0.00 H new ATOM 0 HB3 PHE A 6 2.621 -9.256 5.596 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.871 -10.600 5.738 1.00 0.00 H new ATOM 0 HD2 PHE A 6 3.549 -7.840 8.703 1.00 0.00 H new ATOM 0 HE1 PHE A 6 6.337 -11.674 7.391 1.00 0.00 H new ATOM 0 HE2 PHE A 6 5.016 -8.911 10.357 1.00 0.00 H new ATOM 0 HZ PHE A 6 6.415 -10.829 9.702 1.00 0.00 H new ATOM 109 N PHE A 7 3.851 -5.276 5.308 1.00 0.00 N ATOM 110 CA PHE A 7 3.264 -3.946 5.221 1.00 0.00 C ATOM 111 C PHE A 7 3.406 -3.334 3.841 1.00 0.00 C ATOM 112 O PHE A 7 2.439 -2.809 3.285 1.00 0.00 O ATOM 113 CB PHE A 7 3.910 -3.035 6.251 1.00 0.00 C ATOM 114 CG PHE A 7 2.978 -2.632 7.347 1.00 0.00 C ATOM 115 CD1 PHE A 7 2.218 -3.579 8.008 1.00 0.00 C ATOM 116 CD2 PHE A 7 2.866 -1.305 7.712 1.00 0.00 C ATOM 117 CE1 PHE A 7 1.356 -3.207 9.021 1.00 0.00 C ATOM 118 CE2 PHE A 7 2.006 -0.923 8.723 1.00 0.00 C ATOM 119 CZ PHE A 7 1.250 -1.876 9.379 1.00 0.00 C ATOM 0 H PHE A 7 4.780 -5.298 5.728 1.00 0.00 H new ATOM 0 HA PHE A 7 2.197 -4.050 5.420 1.00 0.00 H new ATOM 0 HB2 PHE A 7 4.773 -3.541 6.684 1.00 0.00 H new ATOM 0 HB3 PHE A 7 4.283 -2.140 5.752 1.00 0.00 H new ATOM 0 HD1 PHE A 7 2.299 -4.619 7.730 1.00 0.00 H new ATOM 0 HD2 PHE A 7 3.457 -0.558 7.202 1.00 0.00 H new ATOM 0 HE1 PHE A 7 0.766 -3.954 9.532 1.00 0.00 H new ATOM 0 HE2 PHE A 7 1.925 0.118 9.000 1.00 0.00 H new ATOM 0 HZ PHE A 7 0.577 -1.581 10.171 1.00 0.00 H new ATOM 129 N LYS A 8 4.610 -3.397 3.299 1.00 0.00 N ATOM 130 CA LYS A 8 4.890 -2.846 1.985 1.00 0.00 C ATOM 131 C LYS A 8 3.823 -3.286 0.991 1.00 0.00 C ATOM 132 O LYS A 8 3.566 -2.623 -0.013 1.00 0.00 O ATOM 133 CB LYS A 8 6.248 -3.347 1.512 1.00 0.00 C ATOM 134 CG LYS A 8 6.241 -4.831 1.207 1.00 0.00 C ATOM 135 CD LYS A 8 7.511 -5.507 1.678 1.00 0.00 C ATOM 136 CE LYS A 8 7.687 -6.856 1.010 1.00 0.00 C ATOM 137 NZ LYS A 8 8.925 -6.911 0.183 1.00 0.00 N ATOM 0 H LYS A 8 5.415 -3.828 3.753 1.00 0.00 H new ATOM 0 HA LYS A 8 4.892 -1.758 2.049 1.00 0.00 H new ATOM 0 HB2 LYS A 8 6.545 -2.797 0.619 1.00 0.00 H new ATOM 0 HB3 LYS A 8 6.996 -3.140 2.277 1.00 0.00 H new ATOM 0 HG2 LYS A 8 5.381 -5.297 1.688 1.00 0.00 H new ATOM 0 HG3 LYS A 8 6.126 -4.981 0.134 1.00 0.00 H new ATOM 0 HD2 LYS A 8 8.369 -4.872 1.456 1.00 0.00 H new ATOM 0 HD3 LYS A 8 7.480 -5.634 2.760 1.00 0.00 H new ATOM 0 HE2 LYS A 8 7.724 -7.635 1.771 1.00 0.00 H new ATOM 0 HE3 LYS A 8 6.821 -7.065 0.382 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 9.008 -7.850 -0.256 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 8.879 -6.184 -0.560 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 9.754 -6.737 0.787 1.00 0.00 H new ATOM 151 N ARG A 9 3.231 -4.435 1.281 1.00 0.00 N ATOM 152 CA ARG A 9 2.213 -5.016 0.429 1.00 0.00 C ATOM 153 C ARG A 9 0.816 -4.858 1.030 1.00 0.00 C ATOM 154 O ARG A 9 -0.145 -4.571 0.317 1.00 0.00 O ATOM 155 CB ARG A 9 2.532 -6.491 0.215 1.00 0.00 C ATOM 156 CG ARG A 9 2.860 -7.232 1.502 1.00 0.00 C ATOM 157 CD ARG A 9 4.263 -7.816 1.461 1.00 0.00 C ATOM 158 NE ARG A 9 4.337 -8.998 0.607 1.00 0.00 N ATOM 159 CZ ARG A 9 4.123 -10.236 1.043 1.00 0.00 C ATOM 160 NH1 ARG A 9 3.834 -10.450 2.320 1.00 0.00 N ATOM 161 NH2 ARG A 9 4.198 -11.260 0.204 1.00 0.00 N ATOM 0 H ARG A 9 3.444 -4.987 2.112 1.00 0.00 H new ATOM 0 HA ARG A 9 2.215 -4.490 -0.526 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.681 -6.973 -0.266 1.00 0.00 H new ATOM 0 HB3 ARG A 9 3.376 -6.577 -0.470 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.772 -6.551 2.349 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.136 -8.031 1.659 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.960 -7.061 1.097 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.577 -8.078 2.471 1.00 0.00 H new ATOM 0 HE ARG A 9 4.565 -8.867 -0.378 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.776 -9.665 2.968 1.00 0.00 H new ATOM 0 HH12 ARG A 9 3.670 -11.400 2.654 1.00 0.00 H new ATOM 0 HH21 ARG A 9 4.420 -11.099 -0.778 1.00 0.00 H new ATOM 0 HH22 ARG A 9 4.033 -12.209 0.541 1.00 0.00 H new ATOM 175 N ASN A 10 0.712 -5.051 2.342 1.00 0.00 N ATOM 176 CA ASN A 10 -0.568 -4.935 3.037 1.00 0.00 C ATOM 177 C ASN A 10 -0.930 -3.486 3.301 1.00 0.00 C ATOM 178 O ASN A 10 -1.785 -2.909 2.628 1.00 0.00 O ATOM 179 CB ASN A 10 -0.538 -5.699 4.348 1.00 0.00 C ATOM 180 CG ASN A 10 -1.897 -6.251 4.733 1.00 0.00 C ATOM 181 OD1 ASN A 10 -2.944 -5.467 4.500 1.00 0.00 O flip ATOM 182 ND2 ASN A 10 -2.006 -7.371 5.231 1.00 0.00 N flip ATOM 0 H ASN A 10 1.499 -5.289 2.946 1.00 0.00 H new ATOM 0 HA ASN A 10 -1.329 -5.366 2.386 1.00 0.00 H new ATOM 0 HB2 ASN A 10 0.174 -6.520 4.269 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -0.180 -5.041 5.140 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -1.175 -7.940 5.393 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -2.927 -7.730 5.482 1.00 0.00 H new ATOM 189 N ARG A 11 -0.277 -2.912 4.295 1.00 0.00 N ATOM 190 CA ARG A 11 -0.517 -1.535 4.683 1.00 0.00 C ATOM 191 C ARG A 11 0.324 -0.573 3.852 1.00 0.00 C ATOM 192 O ARG A 11 -0.242 0.074 2.945 1.00 0.00 O ATOM 193 CB ARG A 11 -0.199 -1.375 6.157 1.00 0.00 C ATOM 194 CG ARG A 11 -1.430 -1.312 7.047 1.00 0.00 C ATOM 195 CD ARG A 11 -2.184 -2.633 7.053 1.00 0.00 C ATOM 196 NE ARG A 11 -1.357 -3.738 7.533 1.00 0.00 N ATOM 197 CZ ARG A 11 -1.835 -4.767 8.227 1.00 0.00 C ATOM 198 NH1 ARG A 11 -3.127 -4.827 8.525 1.00 0.00 N ATOM 199 NH2 ARG A 11 -1.023 -5.737 8.624 1.00 0.00 N ATOM 200 OXT ARG A 11 1.539 -0.476 4.111 1.00 0.00 O ATOM 0 H ARG A 11 0.432 -3.386 4.854 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.565 -1.295 4.503 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.427 -2.208 6.477 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.386 -0.466 6.296 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.132 -1.058 8.064 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -2.090 -0.517 6.700 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -3.068 -2.542 7.684 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -2.534 -2.854 6.045 1.00 0.00 H new ATOM 0 HE ARG A 11 -0.359 -3.719 7.324 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -3.755 -4.083 8.222 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -3.491 -5.617 9.057 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -0.029 -5.695 8.397 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -1.392 -6.525 9.156 1.00 0.00 H new ATOM 215 N LYS B 12 10.334 1.081 1.350 1.00 0.00 N ATOM 216 CA LYS B 12 9.117 0.726 2.126 1.00 0.00 C ATOM 217 C LYS B 12 8.543 1.944 2.838 1.00 0.00 C ATOM 218 O LYS B 12 7.359 1.979 3.169 1.00 0.00 O ATOM 219 CB LYS B 12 9.483 -0.358 3.145 1.00 0.00 C ATOM 220 CG LYS B 12 10.042 0.185 4.451 1.00 0.00 C ATOM 221 CD LYS B 12 11.379 0.891 4.251 1.00 0.00 C ATOM 222 CE LYS B 12 12.356 0.033 3.464 1.00 0.00 C ATOM 223 NZ LYS B 12 12.747 -1.195 4.211 1.00 0.00 N ATOM 0 HA LYS B 12 8.354 0.355 1.442 1.00 0.00 H new ATOM 0 HB2 LYS B 12 8.596 -0.954 3.361 1.00 0.00 H new ATOM 0 HB3 LYS B 12 10.217 -1.029 2.699 1.00 0.00 H new ATOM 0 HG2 LYS B 12 9.327 0.881 4.890 1.00 0.00 H new ATOM 0 HG3 LYS B 12 10.167 -0.633 5.160 1.00 0.00 H new ATOM 0 HD2 LYS B 12 11.218 1.833 3.727 1.00 0.00 H new ATOM 0 HD3 LYS B 12 11.810 1.136 5.222 1.00 0.00 H new ATOM 0 HE2 LYS B 12 11.906 -0.249 2.512 1.00 0.00 H new ATOM 0 HE3 LYS B 12 13.247 0.617 3.234 1.00 0.00 H new ATOM 0 HZ1 LYS B 12 13.414 -1.752 3.639 1.00 0.00 H new ATOM 0 HZ2 LYS B 12 13.200 -0.926 5.108 1.00 0.00 H new ATOM 0 HZ3 LYS B 12 11.900 -1.766 4.409 1.00 0.00 H new ATOM 239 N LEU B 13 9.386 2.943 3.075 1.00 0.00 N ATOM 240 CA LEU B 13 8.945 4.153 3.752 1.00 0.00 C ATOM 241 C LEU B 13 8.151 5.047 2.804 1.00 0.00 C ATOM 242 O LEU B 13 8.211 6.274 2.885 1.00 0.00 O ATOM 243 CB LEU B 13 10.133 4.913 4.339 1.00 0.00 C ATOM 244 CG LEU B 13 9.931 5.405 5.774 1.00 0.00 C ATOM 245 CD1 LEU B 13 10.756 4.573 6.747 1.00 0.00 C ATOM 246 CD2 LEU B 13 10.285 6.880 5.888 1.00 0.00 C ATOM 0 H LEU B 13 10.371 2.938 2.810 1.00 0.00 H new ATOM 0 HA LEU B 13 8.290 3.859 4.572 1.00 0.00 H new ATOM 0 HB2 LEU B 13 11.010 4.267 4.311 1.00 0.00 H new ATOM 0 HB3 LEU B 13 10.349 5.771 3.702 1.00 0.00 H new ATOM 0 HG LEU B 13 8.879 5.287 6.034 1.00 0.00 H new ATOM 0 HD11 LEU B 13 10.599 4.938 7.762 1.00 0.00 H new ATOM 0 HD12 LEU B 13 10.448 3.529 6.685 1.00 0.00 H new ATOM 0 HD13 LEU B 13 11.812 4.655 6.491 1.00 0.00 H new ATOM 0 HD21 LEU B 13 10.135 7.212 6.915 1.00 0.00 H new ATOM 0 HD22 LEU B 13 11.328 7.027 5.608 1.00 0.00 H new ATOM 0 HD23 LEU B 13 9.646 7.460 5.222 1.00 0.00 H new ATOM 258 N LEU B 14 7.398 4.410 1.918 1.00 0.00 N ATOM 259 CA LEU B 14 6.566 5.109 0.953 1.00 0.00 C ATOM 260 C LEU B 14 5.190 4.454 0.906 1.00 0.00 C ATOM 261 O LEU B 14 4.174 5.120 0.707 1.00 0.00 O ATOM 262 CB LEU B 14 7.227 5.089 -0.433 1.00 0.00 C ATOM 263 CG LEU B 14 6.283 4.844 -1.615 1.00 0.00 C ATOM 264 CD1 LEU B 14 5.480 6.099 -1.929 1.00 0.00 C ATOM 265 CD2 LEU B 14 7.068 4.393 -2.838 1.00 0.00 C ATOM 0 H LEU B 14 7.348 3.394 1.849 1.00 0.00 H new ATOM 0 HA LEU B 14 6.453 6.150 1.257 1.00 0.00 H new ATOM 0 HB2 LEU B 14 7.734 6.042 -0.588 1.00 0.00 H new ATOM 0 HB3 LEU B 14 7.995 4.315 -0.438 1.00 0.00 H new ATOM 0 HG LEU B 14 5.587 4.052 -1.340 1.00 0.00 H new ATOM 0 HD11 LEU B 14 4.816 5.905 -2.771 1.00 0.00 H new ATOM 0 HD12 LEU B 14 4.889 6.380 -1.058 1.00 0.00 H new ATOM 0 HD13 LEU B 14 6.160 6.912 -2.183 1.00 0.00 H new ATOM 0 HD21 LEU B 14 6.382 4.223 -3.668 1.00 0.00 H new ATOM 0 HD22 LEU B 14 7.787 5.164 -3.113 1.00 0.00 H new ATOM 0 HD23 LEU B 14 7.597 3.468 -2.610 1.00 0.00 H new ATOM 277 N ILE B 15 5.174 3.139 1.095 1.00 0.00 N ATOM 278 CA ILE B 15 3.935 2.376 1.081 1.00 0.00 C ATOM 279 C ILE B 15 3.734 1.612 2.398 1.00 0.00 C ATOM 280 O ILE B 15 2.643 1.596 2.953 1.00 0.00 O ATOM 281 CB ILE B 15 3.912 1.406 -0.124 1.00 0.00 C ATOM 282 CG1 ILE B 15 2.479 1.149 -0.618 1.00 0.00 C ATOM 283 CG2 ILE B 15 4.620 0.098 0.197 1.00 0.00 C ATOM 284 CD1 ILE B 15 1.466 0.931 0.483 1.00 0.00 C ATOM 0 H ILE B 15 6.010 2.579 1.260 1.00 0.00 H new ATOM 0 HA ILE B 15 3.108 3.079 0.978 1.00 0.00 H new ATOM 0 HB ILE B 15 4.459 1.890 -0.933 1.00 0.00 H new ATOM 0 HG12 ILE B 15 2.160 1.996 -1.225 1.00 0.00 H new ATOM 0 HG13 ILE B 15 2.484 0.274 -1.268 1.00 0.00 H new ATOM 0 HG21 ILE B 15 4.584 -0.558 -0.673 1.00 0.00 H new ATOM 0 HG22 ILE B 15 5.659 0.301 0.456 1.00 0.00 H new ATOM 0 HG23 ILE B 15 4.125 -0.387 1.038 1.00 0.00 H new ATOM 0 HD11 ILE B 15 0.483 0.757 0.044 1.00 0.00 H new ATOM 0 HD12 ILE B 15 1.756 0.065 1.078 1.00 0.00 H new ATOM 0 HD13 ILE B 15 1.427 1.813 1.122 1.00 0.00 H new ATOM 296 N THR B 16 4.789 0.976 2.886 1.00 0.00 N ATOM 297 CA THR B 16 4.715 0.209 4.127 1.00 0.00 C ATOM 298 C THR B 16 4.169 1.048 5.276 1.00 0.00 C ATOM 299 O THR B 16 3.046 0.864 5.744 1.00 0.00 O ATOM 300 CB THR B 16 6.113 -0.298 4.512 1.00 0.00 C ATOM 301 OG1 THR B 16 6.472 -1.436 3.760 1.00 0.00 O ATOM 302 CG2 THR B 16 6.249 -0.659 5.978 1.00 0.00 C ATOM 0 H THR B 16 5.708 0.974 2.443 1.00 0.00 H new ATOM 0 HA THR B 16 4.039 -0.628 3.953 1.00 0.00 H new ATOM 0 HB THR B 16 6.776 0.540 4.297 1.00 0.00 H new ATOM 0 HG1 THR B 16 6.752 -1.160 2.862 1.00 0.00 H new ATOM 0 HG21 THR B 16 7.263 -1.009 6.174 1.00 0.00 H new ATOM 0 HG22 THR B 16 6.043 0.219 6.590 1.00 0.00 H new ATOM 0 HG23 THR B 16 5.539 -1.448 6.226 1.00 0.00 H new ATOM 310 N ILE B 17 5.024 1.932 5.738 1.00 0.00 N ATOM 311 CA ILE B 17 4.758 2.809 6.867 1.00 0.00 C ATOM 312 C ILE B 17 4.149 4.139 6.447 1.00 0.00 C ATOM 313 O ILE B 17 3.257 4.667 7.105 1.00 0.00 O ATOM 314 CB ILE B 17 6.096 3.090 7.558 1.00 0.00 C ATOM 315 CG1 ILE B 17 5.966 4.200 8.602 1.00 0.00 C ATOM 316 CG2 ILE B 17 7.112 3.458 6.488 1.00 0.00 C ATOM 317 CD1 ILE B 17 5.377 3.721 9.908 1.00 0.00 C ATOM 0 H ILE B 17 5.950 2.068 5.331 1.00 0.00 H new ATOM 0 HA ILE B 17 4.042 2.314 7.523 1.00 0.00 H new ATOM 0 HB ILE B 17 6.426 2.200 8.094 1.00 0.00 H new ATOM 0 HG12 ILE B 17 6.950 4.630 8.790 1.00 0.00 H new ATOM 0 HG13 ILE B 17 5.341 4.997 8.200 1.00 0.00 H new ATOM 0 HG21 ILE B 17 8.075 3.663 6.956 1.00 0.00 H new ATOM 0 HG22 ILE B 17 7.218 2.630 5.787 1.00 0.00 H new ATOM 0 HG23 ILE B 17 6.772 4.345 5.953 1.00 0.00 H new ATOM 0 HD11 ILE B 17 5.311 4.556 10.606 1.00 0.00 H new ATOM 0 HD12 ILE B 17 4.380 3.317 9.731 1.00 0.00 H new ATOM 0 HD13 ILE B 17 6.014 2.944 10.331 1.00 0.00 H new ATOM 329 N HIS B 18 4.667 4.686 5.365 1.00 0.00 N ATOM 330 CA HIS B 18 4.225 5.969 4.853 1.00 0.00 C ATOM 331 C HIS B 18 2.752 5.935 4.454 1.00 0.00 C ATOM 332 O HIS B 18 2.149 6.968 4.166 1.00 0.00 O ATOM 333 CB HIS B 18 5.103 6.325 3.654 1.00 0.00 C ATOM 334 CG HIS B 18 4.581 7.441 2.817 1.00 0.00 C ATOM 335 ND1 HIS B 18 3.504 7.282 1.989 1.00 0.00 N ATOM 336 CD2 HIS B 18 4.987 8.724 2.673 1.00 0.00 C ATOM 337 CE1 HIS B 18 3.256 8.420 1.363 1.00 0.00 C ATOM 338 NE2 HIS B 18 4.144 9.312 1.762 1.00 0.00 N ATOM 0 H HIS B 18 5.408 4.252 4.814 1.00 0.00 H new ATOM 0 HA HIS B 18 4.321 6.726 5.631 1.00 0.00 H new ATOM 0 HB2 HIS B 18 6.097 6.591 4.014 1.00 0.00 H new ATOM 0 HB3 HIS B 18 5.217 5.440 3.028 1.00 0.00 H new ATOM 0 HD1 HIS B 18 2.974 6.418 1.872 1.00 0.00 H new ATOM 0 HD2 HIS B 18 5.817 9.196 3.179 1.00 0.00 H new ATOM 0 HE1 HIS B 18 2.464 8.590 0.649 1.00 0.00 H new ATOM 347 N ASP B 19 2.178 4.744 4.422 1.00 0.00 N ATOM 348 CA ASP B 19 0.787 4.589 4.034 1.00 0.00 C ATOM 349 C ASP B 19 -0.180 5.087 5.102 1.00 0.00 C ATOM 350 O ASP B 19 -1.229 5.638 4.772 1.00 0.00 O ATOM 351 CB ASP B 19 0.513 3.141 3.680 1.00 0.00 C ATOM 352 CG ASP B 19 -0.919 2.722 3.950 1.00 0.00 C ATOM 353 OD1 ASP B 19 -1.785 2.978 3.088 1.00 0.00 O ATOM 354 OD2 ASP B 19 -1.174 2.139 5.024 1.00 0.00 O ATOM 0 H ASP B 19 2.652 3.873 4.659 1.00 0.00 H new ATOM 0 HA ASP B 19 0.617 5.213 3.157 1.00 0.00 H new ATOM 0 HB2 ASP B 19 0.739 2.982 2.626 1.00 0.00 H new ATOM 0 HB3 ASP B 19 1.186 2.500 4.250 1.00 0.00 H new ATOM 359 N ARG B 20 0.173 4.927 6.376 1.00 0.00 N ATOM 360 CA ARG B 20 -0.689 5.411 7.456 1.00 0.00 C ATOM 361 C ARG B 20 -0.596 6.929 7.537 1.00 0.00 C ATOM 362 O ARG B 20 -0.878 7.538 8.569 1.00 0.00 O ATOM 363 CB ARG B 20 -0.306 4.781 8.797 1.00 0.00 C ATOM 364 CG ARG B 20 1.176 4.858 9.113 1.00 0.00 C ATOM 365 CD ARG B 20 1.557 3.900 10.232 1.00 0.00 C ATOM 366 NE ARG B 20 1.213 4.432 11.547 1.00 0.00 N ATOM 367 CZ ARG B 20 1.183 3.700 12.656 1.00 0.00 C ATOM 368 NH1 ARG B 20 1.472 2.406 12.609 1.00 0.00 N ATOM 369 NH2 ARG B 20 0.864 4.263 13.813 1.00 0.00 N ATOM 0 H ARG B 20 1.034 4.475 6.684 1.00 0.00 H new ATOM 0 HA ARG B 20 -1.717 5.121 7.237 1.00 0.00 H new ATOM 0 HB2 ARG B 20 -0.863 5.277 9.592 1.00 0.00 H new ATOM 0 HB3 ARG B 20 -0.613 3.735 8.797 1.00 0.00 H new ATOM 0 HG2 ARG B 20 1.753 4.622 8.219 1.00 0.00 H new ATOM 0 HG3 ARG B 20 1.436 5.877 9.400 1.00 0.00 H new ATOM 0 HD2 ARG B 20 1.049 2.947 10.082 1.00 0.00 H new ATOM 0 HD3 ARG B 20 2.628 3.701 10.190 1.00 0.00 H new ATOM 0 HE ARG B 20 0.982 5.423 11.619 1.00 0.00 H new ATOM 0 HH11 ARG B 20 1.718 1.970 11.720 1.00 0.00 H new ATOM 0 HH12 ARG B 20 1.448 1.847 13.462 1.00 0.00 H new ATOM 0 HH21 ARG B 20 0.642 5.258 13.852 1.00 0.00 H new ATOM 0 HH22 ARG B 20 0.841 3.701 14.664 1.00 0.00 H new ATOM 383 N LYS B 21 -0.180 7.520 6.423 1.00 0.00 N ATOM 384 CA LYS B 21 -0.010 8.954 6.298 1.00 0.00 C ATOM 385 C LYS B 21 -0.900 9.506 5.191 1.00 0.00 C ATOM 386 O LYS B 21 -1.457 10.597 5.307 1.00 0.00 O ATOM 387 CB LYS B 21 1.452 9.238 5.969 1.00 0.00 C ATOM 388 CG LYS B 21 1.714 10.665 5.525 1.00 0.00 C ATOM 389 CD LYS B 21 2.886 10.741 4.560 1.00 0.00 C ATOM 390 CE LYS B 21 2.781 11.955 3.651 1.00 0.00 C ATOM 391 NZ LYS B 21 1.815 11.739 2.539 1.00 0.00 N ATOM 0 H LYS B 21 0.050 7.006 5.573 1.00 0.00 H new ATOM 0 HA LYS B 21 -0.291 9.436 7.234 1.00 0.00 H new ATOM 0 HB2 LYS B 21 2.061 9.023 6.847 1.00 0.00 H new ATOM 0 HB3 LYS B 21 1.776 8.557 5.182 1.00 0.00 H new ATOM 0 HG2 LYS B 21 0.821 11.068 5.047 1.00 0.00 H new ATOM 0 HG3 LYS B 21 1.918 11.287 6.397 1.00 0.00 H new ATOM 0 HD2 LYS B 21 3.819 10.785 5.122 1.00 0.00 H new ATOM 0 HD3 LYS B 21 2.921 9.835 3.956 1.00 0.00 H new ATOM 0 HE2 LYS B 21 2.471 12.820 4.237 1.00 0.00 H new ATOM 0 HE3 LYS B 21 3.763 12.184 3.238 1.00 0.00 H new ATOM 0 HZ1 LYS B 21 1.774 12.591 1.944 1.00 0.00 H new ATOM 0 HZ2 LYS B 21 2.123 10.929 1.964 1.00 0.00 H new ATOM 0 HZ3 LYS B 21 0.871 11.546 2.931 1.00 0.00 H new ATOM 405 N GLU B 22 -1.010 8.742 4.107 1.00 0.00 N ATOM 406 CA GLU B 22 -1.812 9.146 2.958 1.00 0.00 C ATOM 407 C GLU B 22 -3.304 8.920 3.206 1.00 0.00 C ATOM 408 O GLU B 22 -3.950 9.712 3.892 1.00 0.00 O ATOM 409 CB GLU B 22 -1.357 8.387 1.706 1.00 0.00 C ATOM 410 CG GLU B 22 -1.047 6.920 1.960 1.00 0.00 C ATOM 411 CD GLU B 22 -1.494 6.024 0.821 1.00 0.00 C ATOM 412 OE1 GLU B 22 -0.696 5.811 -0.116 1.00 0.00 O ATOM 413 OE2 GLU B 22 -2.642 5.534 0.867 1.00 0.00 O ATOM 0 H GLU B 22 -0.552 7.837 4.001 1.00 0.00 H new ATOM 0 HA GLU B 22 -1.662 10.214 2.803 1.00 0.00 H new ATOM 0 HB2 GLU B 22 -2.135 8.459 0.946 1.00 0.00 H new ATOM 0 HB3 GLU B 22 -0.469 8.872 1.300 1.00 0.00 H new ATOM 0 HG2 GLU B 22 0.026 6.800 2.112 1.00 0.00 H new ATOM 0 HG3 GLU B 22 -1.537 6.603 2.881 1.00 0.00 H new ATOM 420 N PHE B 23 -3.851 7.847 2.637 1.00 0.00 N ATOM 421 CA PHE B 23 -5.268 7.538 2.792 1.00 0.00 C ATOM 422 C PHE B 23 -5.477 6.172 3.442 1.00 0.00 C ATOM 423 O PHE B 23 -6.414 5.452 3.097 1.00 0.00 O ATOM 424 CB PHE B 23 -5.969 7.579 1.432 1.00 0.00 C ATOM 425 CG PHE B 23 -6.279 8.971 0.956 1.00 0.00 C ATOM 426 CD1 PHE B 23 -5.336 9.704 0.254 1.00 0.00 C ATOM 427 CD2 PHE B 23 -7.514 9.544 1.211 1.00 0.00 C ATOM 428 CE1 PHE B 23 -5.618 10.985 -0.183 1.00 0.00 C ATOM 429 CE2 PHE B 23 -7.803 10.824 0.776 1.00 0.00 C ATOM 430 CZ PHE B 23 -6.854 11.544 0.077 1.00 0.00 C ATOM 0 H PHE B 23 -3.334 7.179 2.066 1.00 0.00 H new ATOM 0 HA PHE B 23 -5.702 8.293 3.447 1.00 0.00 H new ATOM 0 HB2 PHE B 23 -5.339 7.083 0.693 1.00 0.00 H new ATOM 0 HB3 PHE B 23 -6.897 7.010 1.494 1.00 0.00 H new ATOM 0 HD1 PHE B 23 -4.369 9.270 0.046 1.00 0.00 H new ATOM 0 HD2 PHE B 23 -8.260 8.984 1.756 1.00 0.00 H new ATOM 0 HE1 PHE B 23 -4.873 11.547 -0.727 1.00 0.00 H new ATOM 0 HE2 PHE B 23 -8.769 11.260 0.982 1.00 0.00 H new ATOM 0 HZ PHE B 23 -7.078 12.543 -0.266 1.00 0.00 H new ATOM 440 N ALA B 24 -4.605 5.820 4.383 1.00 0.00 N ATOM 441 CA ALA B 24 -4.711 4.541 5.074 1.00 0.00 C ATOM 442 C ALA B 24 -6.016 4.444 5.857 1.00 0.00 C ATOM 443 O ALA B 24 -6.360 3.381 6.374 1.00 0.00 O ATOM 444 CB ALA B 24 -3.526 4.325 5.999 1.00 0.00 C ATOM 0 H ALA B 24 -3.821 6.400 4.683 1.00 0.00 H new ATOM 0 HA ALA B 24 -4.708 3.757 4.317 1.00 0.00 H new ATOM 0 HB1 ALA B 24 -3.628 3.364 6.503 1.00 0.00 H new ATOM 0 HB2 ALA B 24 -2.604 4.333 5.417 1.00 0.00 H new ATOM 0 HB3 ALA B 24 -3.494 5.122 6.741 1.00 0.00 H new ATOM 450 N LYS B 25 -6.737 5.561 5.940 1.00 0.00 N ATOM 451 CA LYS B 25 -8.008 5.603 6.658 1.00 0.00 C ATOM 452 C LYS B 25 -8.918 4.463 6.215 1.00 0.00 C ATOM 453 O LYS B 25 -9.540 3.796 7.043 1.00 0.00 O ATOM 454 CB LYS B 25 -8.710 6.949 6.441 1.00 0.00 C ATOM 455 CG LYS B 25 -8.257 7.689 5.193 1.00 0.00 C ATOM 456 CD LYS B 25 -7.265 8.792 5.528 1.00 0.00 C ATOM 457 CE LYS B 25 -7.966 10.123 5.747 1.00 0.00 C ATOM 458 NZ LYS B 25 -8.835 10.490 4.595 1.00 0.00 N ATOM 0 H LYS B 25 -6.462 6.448 5.519 1.00 0.00 H new ATOM 0 HA LYS B 25 -7.796 5.487 7.721 1.00 0.00 H new ATOM 0 HB2 LYS B 25 -9.785 6.781 6.381 1.00 0.00 H new ATOM 0 HB3 LYS B 25 -8.535 7.583 7.310 1.00 0.00 H new ATOM 0 HG2 LYS B 25 -7.799 6.985 4.498 1.00 0.00 H new ATOM 0 HG3 LYS B 25 -9.123 8.118 4.689 1.00 0.00 H new ATOM 0 HD2 LYS B 25 -6.707 8.521 6.425 1.00 0.00 H new ATOM 0 HD3 LYS B 25 -6.541 8.890 4.719 1.00 0.00 H new ATOM 0 HE2 LYS B 25 -8.568 10.071 6.654 1.00 0.00 H new ATOM 0 HE3 LYS B 25 -7.222 10.904 5.903 1.00 0.00 H new ATOM 0 HZ1 LYS B 25 -8.870 11.525 4.502 1.00 0.00 H new ATOM 0 HZ2 LYS B 25 -8.448 10.077 3.723 1.00 0.00 H new ATOM 0 HZ3 LYS B 25 -9.795 10.124 4.754 1.00 0.00 H new ATOM 472 N PHE B 26 -8.985 4.236 4.906 1.00 0.00 N ATOM 473 CA PHE B 26 -9.813 3.165 4.363 1.00 0.00 C ATOM 474 C PHE B 26 -8.967 2.135 3.640 1.00 0.00 C ATOM 475 O PHE B 26 -9.490 1.213 3.021 1.00 0.00 O ATOM 476 CB PHE B 26 -10.892 3.715 3.427 1.00 0.00 C ATOM 477 CG PHE B 26 -10.710 5.161 3.075 1.00 0.00 C ATOM 478 CD1 PHE B 26 -9.787 5.541 2.117 1.00 0.00 C ATOM 479 CD2 PHE B 26 -11.462 6.139 3.704 1.00 0.00 C ATOM 480 CE1 PHE B 26 -9.617 6.870 1.790 1.00 0.00 C ATOM 481 CE2 PHE B 26 -11.298 7.470 3.382 1.00 0.00 C ATOM 482 CZ PHE B 26 -10.374 7.838 2.423 1.00 0.00 C ATOM 0 H PHE B 26 -8.478 4.777 4.205 1.00 0.00 H new ATOM 0 HA PHE B 26 -10.307 2.678 5.204 1.00 0.00 H new ATOM 0 HB2 PHE B 26 -10.899 3.126 2.510 1.00 0.00 H new ATOM 0 HB3 PHE B 26 -11.867 3.585 3.896 1.00 0.00 H new ATOM 0 HD1 PHE B 26 -9.193 4.789 1.620 1.00 0.00 H new ATOM 0 HD2 PHE B 26 -12.185 5.856 4.455 1.00 0.00 H new ATOM 0 HE1 PHE B 26 -8.893 7.154 1.040 1.00 0.00 H new ATOM 0 HE2 PHE B 26 -11.891 8.224 3.879 1.00 0.00 H new ATOM 0 HZ PHE B 26 -10.243 8.879 2.169 1.00 0.00 H new ATOM 492 N GLU B 27 -7.655 2.281 3.740 1.00 0.00 N ATOM 493 CA GLU B 27 -6.745 1.344 3.106 1.00 0.00 C ATOM 494 C GLU B 27 -6.696 0.048 3.895 1.00 0.00 C ATOM 495 O GLU B 27 -5.890 -0.840 3.620 1.00 0.00 O ATOM 496 CB GLU B 27 -5.362 1.955 2.989 1.00 0.00 C ATOM 497 CG GLU B 27 -5.022 2.357 1.574 1.00 0.00 C ATOM 498 CD GLU B 27 -3.699 1.781 1.117 1.00 0.00 C ATOM 499 OE1 GLU B 27 -3.320 0.698 1.612 1.00 0.00 O ATOM 500 OE2 GLU B 27 -3.038 2.414 0.268 1.00 0.00 O ATOM 0 H GLU B 27 -7.199 3.036 4.252 1.00 0.00 H new ATOM 0 HA GLU B 27 -7.107 1.122 2.102 1.00 0.00 H new ATOM 0 HB2 GLU B 27 -5.300 2.830 3.636 1.00 0.00 H new ATOM 0 HB3 GLU B 27 -4.622 1.240 3.347 1.00 0.00 H new ATOM 0 HG2 GLU B 27 -5.813 2.022 0.903 1.00 0.00 H new ATOM 0 HG3 GLU B 27 -4.986 3.444 1.506 1.00 0.00 H new ATOM 507 N GLU B 28 -7.587 -0.049 4.865 1.00 0.00 N ATOM 508 CA GLU B 28 -7.702 -1.226 5.699 1.00 0.00 C ATOM 509 C GLU B 28 -9.106 -1.790 5.546 1.00 0.00 C ATOM 510 O GLU B 28 -9.437 -2.849 6.078 1.00 0.00 O ATOM 511 CB GLU B 28 -7.413 -0.866 7.156 1.00 0.00 C ATOM 512 CG GLU B 28 -5.966 -0.474 7.398 1.00 0.00 C ATOM 513 CD GLU B 28 -5.237 -1.457 8.293 1.00 0.00 C ATOM 514 OE1 GLU B 28 -5.321 -2.675 8.031 1.00 0.00 O ATOM 515 OE2 GLU B 28 -4.586 -1.008 9.260 1.00 0.00 O ATOM 0 H GLU B 28 -8.252 0.690 5.095 1.00 0.00 H new ATOM 0 HA GLU B 28 -6.975 -1.978 5.392 1.00 0.00 H new ATOM 0 HB2 GLU B 28 -8.061 -0.042 7.456 1.00 0.00 H new ATOM 0 HB3 GLU B 28 -7.664 -1.716 7.790 1.00 0.00 H new ATOM 0 HG2 GLU B 28 -5.447 -0.405 6.442 1.00 0.00 H new ATOM 0 HG3 GLU B 28 -5.933 0.517 7.850 1.00 0.00 H new ATOM 522 N GLU B 29 -9.925 -1.052 4.795 1.00 0.00 N ATOM 523 CA GLU B 29 -11.304 -1.434 4.534 1.00 0.00 C ATOM 524 C GLU B 29 -11.556 -1.590 3.033 1.00 0.00 C ATOM 525 O GLU B 29 -11.842 -2.687 2.554 1.00 0.00 O ATOM 526 CB GLU B 29 -12.259 -0.389 5.118 1.00 0.00 C ATOM 527 CG GLU B 29 -11.774 0.219 6.425 1.00 0.00 C ATOM 528 CD GLU B 29 -12.913 0.567 7.364 1.00 0.00 C ATOM 529 OE1 GLU B 29 -13.668 -0.351 7.746 1.00 0.00 O ATOM 530 OE2 GLU B 29 -13.047 1.757 7.720 1.00 0.00 O ATOM 0 H GLU B 29 -9.647 -0.175 4.354 1.00 0.00 H new ATOM 0 HA GLU B 29 -11.486 -2.396 5.013 1.00 0.00 H new ATOM 0 HB2 GLU B 29 -12.402 0.408 4.388 1.00 0.00 H new ATOM 0 HB3 GLU B 29 -13.233 -0.851 5.281 1.00 0.00 H new ATOM 0 HG2 GLU B 29 -11.101 -0.481 6.920 1.00 0.00 H new ATOM 0 HG3 GLU B 29 -11.197 1.118 6.211 1.00 0.00 H new ATOM 537 N ARG B 30 -11.467 -0.478 2.300 1.00 0.00 N ATOM 538 CA ARG B 30 -11.707 -0.487 0.857 1.00 0.00 C ATOM 539 C ARG B 30 -10.495 -0.002 0.055 1.00 0.00 C ATOM 540 O ARG B 30 -10.126 -0.619 -0.945 1.00 0.00 O ATOM 541 CB ARG B 30 -12.930 0.380 0.539 1.00 0.00 C ATOM 542 CG ARG B 30 -12.724 1.350 -0.615 1.00 0.00 C ATOM 543 CD ARG B 30 -13.580 2.595 -0.455 1.00 0.00 C ATOM 544 NE ARG B 30 -14.987 2.267 -0.244 1.00 0.00 N ATOM 545 CZ ARG B 30 -15.888 3.136 0.205 1.00 0.00 C ATOM 546 NH1 ARG B 30 -15.532 4.383 0.483 1.00 0.00 N ATOM 547 NH2 ARG B 30 -17.148 2.757 0.375 1.00 0.00 N ATOM 0 H ARG B 30 -11.231 0.438 2.682 1.00 0.00 H new ATOM 0 HA ARG B 30 -11.890 -1.520 0.560 1.00 0.00 H new ATOM 0 HB2 ARG B 30 -13.772 -0.271 0.305 1.00 0.00 H new ATOM 0 HB3 ARG B 30 -13.202 0.946 1.430 1.00 0.00 H new ATOM 0 HG2 ARG B 30 -11.673 1.634 -0.670 1.00 0.00 H new ATOM 0 HG3 ARG B 30 -12.970 0.856 -1.555 1.00 0.00 H new ATOM 0 HD2 ARG B 30 -13.214 3.181 0.388 1.00 0.00 H new ATOM 0 HD3 ARG B 30 -13.482 3.219 -1.343 1.00 0.00 H new ATOM 0 HE ARG B 30 -15.296 1.318 -0.453 1.00 0.00 H new ATOM 0 HH11 ARG B 30 -14.564 4.678 0.353 1.00 0.00 H new ATOM 0 HH12 ARG B 30 -16.226 5.047 0.827 1.00 0.00 H new ATOM 0 HH21 ARG B 30 -17.426 1.799 0.161 1.00 0.00 H new ATOM 0 HH22 ARG B 30 -17.839 3.424 0.719 1.00 0.00 H new ATOM 561 N ALA B 31 -9.901 1.116 0.476 1.00 0.00 N ATOM 562 CA ALA B 31 -8.751 1.694 -0.225 1.00 0.00 C ATOM 563 C ALA B 31 -7.621 0.695 -0.425 1.00 0.00 C ATOM 564 O ALA B 31 -6.613 1.014 -1.050 1.00 0.00 O ATOM 565 CB ALA B 31 -8.215 2.902 0.515 1.00 0.00 C ATOM 0 H ALA B 31 -10.197 1.640 1.299 1.00 0.00 H new ATOM 0 HA ALA B 31 -9.118 1.992 -1.207 1.00 0.00 H new ATOM 0 HB1 ALA B 31 -7.362 3.312 -0.026 1.00 0.00 H new ATOM 0 HB2 ALA B 31 -8.996 3.659 0.589 1.00 0.00 H new ATOM 0 HB3 ALA B 31 -7.901 2.606 1.516 1.00 0.00 H new ATOM 571 N ARG B 32 -7.784 -0.506 0.100 1.00 0.00 N ATOM 572 CA ARG B 32 -6.762 -1.527 -0.042 1.00 0.00 C ATOM 573 C ARG B 32 -7.087 -2.458 -1.185 1.00 0.00 C ATOM 574 O ARG B 32 -6.227 -2.775 -2.001 1.00 0.00 O ATOM 575 CB ARG B 32 -6.633 -2.338 1.230 1.00 0.00 C ATOM 576 CG ARG B 32 -5.214 -2.779 1.514 1.00 0.00 C ATOM 577 CD ARG B 32 -4.678 -3.599 0.356 1.00 0.00 C ATOM 578 NE ARG B 32 -4.913 -5.029 0.538 1.00 0.00 N ATOM 579 CZ ARG B 32 -4.445 -5.966 -0.281 1.00 0.00 C ATOM 580 NH1 ARG B 32 -3.714 -5.629 -1.333 1.00 0.00 N ATOM 581 NH2 ARG B 32 -4.710 -7.243 -0.046 1.00 0.00 N ATOM 0 H ARG B 32 -8.609 -0.797 0.625 1.00 0.00 H new ATOM 0 HA ARG B 32 -5.819 -1.020 -0.246 1.00 0.00 H new ATOM 0 HB2 ARG B 32 -6.997 -1.746 2.069 1.00 0.00 H new ATOM 0 HB3 ARG B 32 -7.273 -3.218 1.159 1.00 0.00 H new ATOM 0 HG2 ARG B 32 -4.580 -1.907 1.676 1.00 0.00 H new ATOM 0 HG3 ARG B 32 -5.185 -3.368 2.430 1.00 0.00 H new ATOM 0 HD2 ARG B 32 -5.150 -3.270 -0.570 1.00 0.00 H new ATOM 0 HD3 ARG B 32 -3.608 -3.419 0.250 1.00 0.00 H new ATOM 0 HE ARG B 32 -5.469 -5.326 1.340 1.00 0.00 H new ATOM 0 HH11 ARG B 32 -3.508 -4.647 -1.517 1.00 0.00 H new ATOM 0 HH12 ARG B 32 -3.357 -6.351 -1.959 1.00 0.00 H new ATOM 0 HH21 ARG B 32 -5.273 -7.507 0.763 1.00 0.00 H new ATOM 0 HH22 ARG B 32 -4.351 -7.962 -0.674 1.00 0.00 H new ATOM 595 N ALA B 33 -8.328 -2.902 -1.238 1.00 0.00 N ATOM 596 CA ALA B 33 -8.746 -3.802 -2.295 1.00 0.00 C ATOM 597 C ALA B 33 -8.432 -3.195 -3.653 1.00 0.00 C ATOM 598 O ALA B 33 -8.431 -3.883 -4.674 1.00 0.00 O ATOM 599 CB ALA B 33 -10.208 -4.143 -2.148 1.00 0.00 C ATOM 0 H ALA B 33 -9.058 -2.657 -0.569 1.00 0.00 H new ATOM 0 HA ALA B 33 -8.188 -4.735 -2.217 1.00 0.00 H new ATOM 0 HB1 ALA B 33 -10.506 -4.819 -2.949 1.00 0.00 H new ATOM 0 HB2 ALA B 33 -10.374 -4.626 -1.185 1.00 0.00 H new ATOM 0 HB3 ALA B 33 -10.802 -3.231 -2.204 1.00 0.00 H new ATOM 605 N LYS B 34 -8.109 -1.907 -3.636 1.00 0.00 N ATOM 606 CA LYS B 34 -7.719 -1.196 -4.840 1.00 0.00 C ATOM 607 C LYS B 34 -6.492 -1.880 -5.405 1.00 0.00 C ATOM 608 O LYS B 34 -6.352 -2.088 -6.611 1.00 0.00 O ATOM 609 CB LYS B 34 -7.387 0.261 -4.499 1.00 0.00 C ATOM 610 CG LYS B 34 -8.326 0.871 -3.489 1.00 0.00 C ATOM 611 CD LYS B 34 -9.719 1.019 -4.065 1.00 0.00 C ATOM 612 CE LYS B 34 -10.607 1.875 -3.178 1.00 0.00 C ATOM 613 NZ LYS B 34 -10.532 3.317 -3.543 1.00 0.00 N ATOM 0 H LYS B 34 -8.111 -1.333 -2.793 1.00 0.00 H new ATOM 0 HA LYS B 34 -8.531 -1.206 -5.567 1.00 0.00 H new ATOM 0 HB2 LYS B 34 -6.369 0.313 -4.114 1.00 0.00 H new ATOM 0 HB3 LYS B 34 -7.413 0.855 -5.413 1.00 0.00 H new ATOM 0 HG2 LYS B 34 -8.362 0.246 -2.596 1.00 0.00 H new ATOM 0 HG3 LYS B 34 -7.950 1.847 -3.180 1.00 0.00 H new ATOM 0 HD2 LYS B 34 -9.657 1.466 -5.057 1.00 0.00 H new ATOM 0 HD3 LYS B 34 -10.169 0.034 -4.187 1.00 0.00 H new ATOM 0 HE2 LYS B 34 -11.639 1.533 -3.259 1.00 0.00 H new ATOM 0 HE3 LYS B 34 -10.310 1.748 -2.137 1.00 0.00 H new ATOM 0 HZ1 LYS B 34 -11.152 3.867 -2.915 1.00 0.00 H new ATOM 0 HZ2 LYS B 34 -9.552 3.650 -3.441 1.00 0.00 H new ATOM 0 HZ3 LYS B 34 -10.839 3.442 -4.529 1.00 0.00 H new ATOM 627 N TRP B 35 -5.614 -2.233 -4.480 1.00 0.00 N ATOM 628 CA TRP B 35 -4.369 -2.915 -4.778 1.00 0.00 C ATOM 629 C TRP B 35 -4.631 -4.393 -5.030 1.00 0.00 C ATOM 630 O TRP B 35 -3.954 -5.033 -5.836 1.00 0.00 O ATOM 631 CB TRP B 35 -3.419 -2.754 -3.592 1.00 0.00 C ATOM 632 CG TRP B 35 -3.581 -1.458 -2.866 1.00 0.00 C ATOM 633 CD1 TRP B 35 -3.488 -1.285 -1.524 1.00 0.00 C ATOM 634 CD2 TRP B 35 -3.888 -0.169 -3.417 1.00 0.00 C ATOM 635 NE1 TRP B 35 -3.708 0.019 -1.200 1.00 0.00 N ATOM 636 CE2 TRP B 35 -3.957 0.727 -2.339 1.00 0.00 C ATOM 637 CE3 TRP B 35 -4.110 0.318 -4.708 1.00 0.00 C ATOM 638 CZ2 TRP B 35 -4.237 2.071 -2.503 1.00 0.00 C ATOM 639 CZ3 TRP B 35 -4.394 1.660 -4.872 1.00 0.00 C ATOM 640 CH2 TRP B 35 -4.457 2.525 -3.773 1.00 0.00 C ATOM 0 H TRP B 35 -5.750 -2.050 -3.486 1.00 0.00 H new ATOM 0 HA TRP B 35 -3.921 -2.482 -5.672 1.00 0.00 H new ATOM 0 HB2 TRP B 35 -3.581 -3.575 -2.893 1.00 0.00 H new ATOM 0 HB3 TRP B 35 -2.392 -2.836 -3.947 1.00 0.00 H new ATOM 0 HD1 TRP B 35 -3.271 -2.069 -0.814 1.00 0.00 H new ATOM 0 HE1 TRP B 35 -3.690 0.405 -0.256 1.00 0.00 H new ATOM 0 HE3 TRP B 35 -4.060 -0.342 -5.561 1.00 0.00 H new ATOM 0 HZ2 TRP B 35 -4.280 2.740 -1.656 1.00 0.00 H new ATOM 0 HZ3 TRP B 35 -4.570 2.048 -5.864 1.00 0.00 H new ATOM 0 HH2 TRP B 35 -4.683 3.569 -3.932 1.00 0.00 H new ATOM 651 N ASP B 36 -5.626 -4.920 -4.320 1.00 0.00 N ATOM 652 CA ASP B 36 -6.011 -6.322 -4.434 1.00 0.00 C ATOM 653 C ASP B 36 -6.160 -6.737 -5.895 1.00 0.00 C ATOM 654 O ASP B 36 -5.728 -7.857 -6.237 1.00 0.00 O ATOM 655 CB ASP B 36 -7.321 -6.558 -3.687 1.00 0.00 C ATOM 656 CG ASP B 36 -7.232 -7.712 -2.708 1.00 0.00 C ATOM 657 OD1 ASP B 36 -6.583 -8.726 -3.040 1.00 0.00 O ATOM 658 OD2 ASP B 36 -7.812 -7.602 -1.607 1.00 0.00 O ATOM 659 OXT ASP B 36 -6.709 -5.938 -6.683 1.00 0.00 O ATOM 0 H ASP B 36 -6.185 -4.389 -3.653 1.00 0.00 H new ATOM 0 HA ASP B 36 -5.223 -6.931 -3.990 1.00 0.00 H new ATOM 0 HB2 ASP B 36 -7.598 -5.651 -3.150 1.00 0.00 H new ATOM 0 HB3 ASP B 36 -8.115 -6.757 -4.407 1.00 0.00 H new