USER MOD reduce.3.24.130724 H: found=0, std=0, add=333, rem=0, adj=6 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 -110:sc= -9.9! (180deg=-15!) USER MOD Single : A 1 MET N :NH3+ -169:sc= 0.519 (180deg=0.39) USER MOD Single : A 3 LYS NZ :NH3+ 167:sc= -0.0141 (180deg=-0.234) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN :FLIP amide:sc= -0.354 F(o=-3!,f=-0.35) USER MOD Single : B 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 16 THR OG1 : rot 87:sc= -6.97! USER MOD Single : B 18 HIS : no HD1:sc= -3.74! C(o=-3.7!,f=-6.9!) USER MOD Single : B 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 25 LYS NZ :NH3+ -152:sc= -0.591! (180deg=-1.87!) USER MOD Single : B 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 15.102 -4.621 8.011 1.00 0.00 N ATOM 2 CA MET A 1 14.195 -3.446 8.087 1.00 0.00 C ATOM 3 C MET A 1 13.525 -3.345 9.458 1.00 0.00 C ATOM 4 O MET A 1 14.111 -3.727 10.471 1.00 0.00 O ATOM 5 CB MET A 1 13.151 -3.554 6.977 1.00 0.00 C ATOM 6 CG MET A 1 13.102 -4.908 6.292 1.00 0.00 C ATOM 7 SD MET A 1 12.471 -6.216 7.365 1.00 0.00 S ATOM 8 CE MET A 1 11.153 -5.357 8.222 1.00 0.00 C ATOM 0 H1 MET A 1 15.678 -4.560 7.147 1.00 0.00 H new ATOM 0 H2 MET A 1 15.726 -4.632 8.843 1.00 0.00 H new ATOM 0 H3 MET A 1 14.538 -5.494 7.989 1.00 0.00 H new ATOM 0 HA MET A 1 14.780 -2.536 7.951 1.00 0.00 H new ATOM 0 HB2 MET A 1 12.169 -3.337 7.396 1.00 0.00 H new ATOM 0 HB3 MET A 1 13.354 -2.789 6.228 1.00 0.00 H new ATOM 0 HG2 MET A 1 12.473 -4.838 5.405 1.00 0.00 H new ATOM 0 HG3 MET A 1 14.103 -5.174 5.953 1.00 0.00 H new ATOM 0 HE1 MET A 1 11.433 -5.210 9.265 1.00 0.00 H new ATOM 0 HE2 MET A 1 10.984 -4.389 7.751 1.00 0.00 H new ATOM 0 HE3 MET A 1 10.240 -5.950 8.172 1.00 0.00 H new ATOM 20 N TRP A 2 12.307 -2.807 9.489 1.00 0.00 N ATOM 21 CA TRP A 2 11.574 -2.635 10.743 1.00 0.00 C ATOM 22 C TRP A 2 10.242 -3.388 10.734 1.00 0.00 C ATOM 23 O TRP A 2 10.088 -4.402 11.415 1.00 0.00 O ATOM 24 CB TRP A 2 11.320 -1.142 10.997 1.00 0.00 C ATOM 25 CG TRP A 2 12.006 -0.264 10.012 1.00 0.00 C ATOM 26 CD1 TRP A 2 13.159 0.450 10.163 1.00 0.00 C ATOM 27 CD2 TRP A 2 11.553 -0.030 8.697 1.00 0.00 C ATOM 28 NE1 TRP A 2 13.444 1.118 8.992 1.00 0.00 N ATOM 29 CE2 TRP A 2 12.463 0.831 8.076 1.00 0.00 C ATOM 30 CE3 TRP A 2 10.451 -0.482 7.992 1.00 0.00 C ATOM 31 CZ2 TRP A 2 12.293 1.248 6.761 1.00 0.00 C ATOM 32 CZ3 TRP A 2 10.280 -0.074 6.700 1.00 0.00 C ATOM 33 CH2 TRP A 2 11.197 0.783 6.091 1.00 0.00 C ATOM 0 H TRP A 2 11.807 -2.483 8.661 1.00 0.00 H new ATOM 0 HA TRP A 2 12.187 -3.051 11.543 1.00 0.00 H new ATOM 0 HB2 TRP A 2 10.248 -0.950 10.963 1.00 0.00 H new ATOM 0 HB3 TRP A 2 11.658 -0.887 12.001 1.00 0.00 H new ATOM 0 HD1 TRP A 2 13.756 0.486 11.062 1.00 0.00 H new ATOM 0 HE1 TRP A 2 14.249 1.724 8.833 1.00 0.00 H new ATOM 0 HE3 TRP A 2 9.738 -1.147 8.456 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 13.000 1.913 6.287 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 9.423 -0.420 6.142 1.00 0.00 H new ATOM 0 HH2 TRP A 2 11.037 1.086 5.067 1.00 0.00 H new ATOM 44 N LYS A 3 9.276 -2.863 9.984 1.00 0.00 N ATOM 45 CA LYS A 3 7.944 -3.460 9.912 1.00 0.00 C ATOM 46 C LYS A 3 7.555 -3.859 8.495 1.00 0.00 C ATOM 47 O LYS A 3 6.741 -4.758 8.310 1.00 0.00 O ATOM 48 CB LYS A 3 6.910 -2.483 10.469 1.00 0.00 C ATOM 49 CG LYS A 3 6.868 -1.150 9.737 1.00 0.00 C ATOM 50 CD LYS A 3 8.019 -0.252 10.124 1.00 0.00 C ATOM 51 CE LYS A 3 7.880 1.125 9.503 1.00 0.00 C ATOM 52 NZ LYS A 3 8.613 2.163 10.281 1.00 0.00 N ATOM 0 H LYS A 3 9.391 -2.023 9.416 1.00 0.00 H new ATOM 0 HA LYS A 3 7.968 -4.371 10.511 1.00 0.00 H new ATOM 0 HB2 LYS A 3 5.924 -2.945 10.420 1.00 0.00 H new ATOM 0 HB3 LYS A 3 7.125 -2.302 11.522 1.00 0.00 H new ATOM 0 HG2 LYS A 3 6.892 -1.327 8.662 1.00 0.00 H new ATOM 0 HG3 LYS A 3 5.926 -0.646 9.956 1.00 0.00 H new ATOM 0 HD2 LYS A 3 8.062 -0.161 11.209 1.00 0.00 H new ATOM 0 HD3 LYS A 3 8.958 -0.704 9.805 1.00 0.00 H new ATOM 0 HE2 LYS A 3 8.259 1.102 8.481 1.00 0.00 H new ATOM 0 HE3 LYS A 3 6.825 1.392 9.446 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 8.681 3.035 9.718 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 8.102 2.360 11.165 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 9.569 1.819 10.503 1.00 0.00 H new ATOM 66 N VAL A 4 8.125 -3.174 7.509 1.00 0.00 N ATOM 67 CA VAL A 4 7.832 -3.432 6.097 1.00 0.00 C ATOM 68 C VAL A 4 7.670 -4.911 5.808 1.00 0.00 C ATOM 69 O VAL A 4 6.761 -5.297 5.078 1.00 0.00 O ATOM 70 CB VAL A 4 8.939 -2.864 5.201 1.00 0.00 C ATOM 71 CG1 VAL A 4 10.283 -3.124 5.818 1.00 0.00 C ATOM 72 CG2 VAL A 4 8.899 -3.456 3.809 1.00 0.00 C ATOM 0 H VAL A 4 8.801 -2.426 7.662 1.00 0.00 H new ATOM 0 HA VAL A 4 6.887 -2.934 5.878 1.00 0.00 H new ATOM 0 HB VAL A 4 8.771 -1.791 5.114 1.00 0.00 H new ATOM 0 HG11 VAL A 4 11.063 -2.717 5.175 1.00 0.00 H new ATOM 0 HG12 VAL A 4 10.333 -2.646 6.796 1.00 0.00 H new ATOM 0 HG13 VAL A 4 10.430 -4.198 5.931 1.00 0.00 H new ATOM 0 HG21 VAL A 4 9.700 -3.026 3.208 1.00 0.00 H new ATOM 0 HG22 VAL A 4 9.030 -4.536 3.869 1.00 0.00 H new ATOM 0 HG23 VAL A 4 7.938 -3.233 3.346 1.00 0.00 H new ATOM 82 N GLY A 5 8.549 -5.727 6.382 1.00 0.00 N ATOM 83 CA GLY A 5 8.477 -7.160 6.173 1.00 0.00 C ATOM 84 C GLY A 5 7.056 -7.619 6.022 1.00 0.00 C ATOM 85 O GLY A 5 6.736 -8.414 5.140 1.00 0.00 O ATOM 0 H GLY A 5 9.310 -5.420 6.988 1.00 0.00 H new ATOM 0 HA2 GLY A 5 9.045 -7.429 5.282 1.00 0.00 H new ATOM 0 HA3 GLY A 5 8.941 -7.676 7.014 1.00 0.00 H new ATOM 89 N PHE A 6 6.195 -7.083 6.874 1.00 0.00 N ATOM 90 CA PHE A 6 4.799 -7.396 6.827 1.00 0.00 C ATOM 91 C PHE A 6 3.986 -6.142 6.587 1.00 0.00 C ATOM 92 O PHE A 6 2.795 -6.214 6.319 1.00 0.00 O ATOM 93 CB PHE A 6 4.358 -8.047 8.114 1.00 0.00 C ATOM 94 CG PHE A 6 5.454 -8.766 8.850 1.00 0.00 C ATOM 95 CD1 PHE A 6 5.987 -9.943 8.348 1.00 0.00 C ATOM 96 CD2 PHE A 6 5.950 -8.265 10.042 1.00 0.00 C ATOM 97 CE1 PHE A 6 6.995 -10.605 9.022 1.00 0.00 C ATOM 98 CE2 PHE A 6 6.958 -8.923 10.721 1.00 0.00 C ATOM 99 CZ PHE A 6 7.480 -10.095 10.210 1.00 0.00 C ATOM 0 H PHE A 6 6.455 -6.424 7.608 1.00 0.00 H new ATOM 0 HA PHE A 6 4.634 -8.092 6.004 1.00 0.00 H new ATOM 0 HB2 PHE A 6 3.937 -7.284 8.768 1.00 0.00 H new ATOM 0 HB3 PHE A 6 3.559 -8.755 7.894 1.00 0.00 H new ATOM 0 HD1 PHE A 6 5.610 -10.347 7.420 1.00 0.00 H new ATOM 0 HD2 PHE A 6 5.544 -7.349 10.446 1.00 0.00 H new ATOM 0 HE1 PHE A 6 7.403 -11.521 8.620 1.00 0.00 H new ATOM 0 HE2 PHE A 6 7.337 -8.521 11.649 1.00 0.00 H new ATOM 0 HZ PHE A 6 8.267 -10.612 10.739 1.00 0.00 H new ATOM 109 N PHE A 7 4.636 -4.991 6.702 1.00 0.00 N ATOM 110 CA PHE A 7 3.959 -3.717 6.519 1.00 0.00 C ATOM 111 C PHE A 7 3.681 -3.411 5.061 1.00 0.00 C ATOM 112 O PHE A 7 2.589 -2.967 4.709 1.00 0.00 O ATOM 113 CB PHE A 7 4.789 -2.602 7.129 1.00 0.00 C ATOM 114 CG PHE A 7 4.156 -1.999 8.339 1.00 0.00 C ATOM 115 CD1 PHE A 7 3.680 -2.802 9.357 1.00 0.00 C ATOM 116 CD2 PHE A 7 4.040 -0.627 8.454 1.00 0.00 C ATOM 117 CE1 PHE A 7 3.092 -2.246 10.477 1.00 0.00 C ATOM 118 CE2 PHE A 7 3.458 -0.061 9.570 1.00 0.00 C ATOM 119 CZ PHE A 7 2.981 -0.871 10.583 1.00 0.00 C ATOM 0 H PHE A 7 5.629 -4.915 6.921 1.00 0.00 H new ATOM 0 HA PHE A 7 2.996 -3.787 7.024 1.00 0.00 H new ATOM 0 HB2 PHE A 7 5.771 -2.992 7.396 1.00 0.00 H new ATOM 0 HB3 PHE A 7 4.947 -1.824 6.382 1.00 0.00 H new ATOM 0 HD1 PHE A 7 3.768 -3.875 9.277 1.00 0.00 H new ATOM 0 HD2 PHE A 7 4.408 0.009 7.663 1.00 0.00 H new ATOM 0 HE1 PHE A 7 2.720 -2.882 11.267 1.00 0.00 H new ATOM 0 HE2 PHE A 7 3.375 1.013 9.652 1.00 0.00 H new ATOM 0 HZ PHE A 7 2.522 -0.431 11.456 1.00 0.00 H new ATOM 129 N LYS A 8 4.671 -3.647 4.223 1.00 0.00 N ATOM 130 CA LYS A 8 4.538 -3.397 2.801 1.00 0.00 C ATOM 131 C LYS A 8 3.292 -4.086 2.266 1.00 0.00 C ATOM 132 O LYS A 8 2.724 -3.690 1.249 1.00 0.00 O ATOM 133 CB LYS A 8 5.762 -3.944 2.080 1.00 0.00 C ATOM 134 CG LYS A 8 5.834 -5.454 2.135 1.00 0.00 C ATOM 135 CD LYS A 8 7.251 -5.944 2.340 1.00 0.00 C ATOM 136 CE LYS A 8 7.356 -7.424 2.035 1.00 0.00 C ATOM 137 NZ LYS A 8 8.365 -7.706 0.976 1.00 0.00 N ATOM 0 H LYS A 8 5.581 -4.013 4.504 1.00 0.00 H new ATOM 0 HA LYS A 8 4.454 -2.323 2.632 1.00 0.00 H new ATOM 0 HB2 LYS A 8 5.742 -3.621 1.039 1.00 0.00 H new ATOM 0 HB3 LYS A 8 6.663 -3.523 2.527 1.00 0.00 H new ATOM 0 HG2 LYS A 8 5.203 -5.818 2.946 1.00 0.00 H new ATOM 0 HG3 LYS A 8 5.436 -5.870 1.210 1.00 0.00 H new ATOM 0 HD2 LYS A 8 7.931 -5.386 1.696 1.00 0.00 H new ATOM 0 HD3 LYS A 8 7.560 -5.757 3.368 1.00 0.00 H new ATOM 0 HE2 LYS A 8 7.624 -7.963 2.944 1.00 0.00 H new ATOM 0 HE3 LYS A 8 6.383 -7.799 1.717 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 8.405 -8.730 0.798 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 8.097 -7.213 0.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 9.299 -7.372 1.289 1.00 0.00 H new ATOM 151 N ARG A 9 2.898 -5.147 2.960 1.00 0.00 N ATOM 152 CA ARG A 9 1.746 -5.938 2.574 1.00 0.00 C ATOM 153 C ARG A 9 0.567 -5.726 3.523 1.00 0.00 C ATOM 154 O ARG A 9 -0.585 -5.949 3.150 1.00 0.00 O ATOM 155 CB ARG A 9 2.135 -7.412 2.541 1.00 0.00 C ATOM 156 CG ARG A 9 2.932 -7.860 3.756 1.00 0.00 C ATOM 157 CD ARG A 9 4.323 -8.326 3.362 1.00 0.00 C ATOM 158 NE ARG A 9 4.296 -9.620 2.684 1.00 0.00 N ATOM 159 CZ ARG A 9 4.662 -10.761 3.259 1.00 0.00 C ATOM 160 NH1 ARG A 9 5.092 -10.771 4.513 1.00 0.00 N ATOM 161 NH2 ARG A 9 4.602 -11.898 2.576 1.00 0.00 N ATOM 0 H ARG A 9 3.369 -5.479 3.802 1.00 0.00 H new ATOM 0 HA ARG A 9 1.427 -5.615 1.583 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.231 -8.016 2.468 1.00 0.00 H new ATOM 0 HB3 ARG A 9 2.721 -7.604 1.642 1.00 0.00 H new ATOM 0 HG2 ARG A 9 3.009 -7.037 4.466 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.405 -8.669 4.262 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.782 -7.584 2.709 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.947 -8.396 4.253 1.00 0.00 H new ATOM 0 HE ARG A 9 3.978 -9.649 1.715 1.00 0.00 H new ATOM 0 HH11 ARG A 9 5.143 -9.900 5.042 1.00 0.00 H new ATOM 0 HH12 ARG A 9 5.372 -11.650 4.949 1.00 0.00 H new ATOM 0 HH21 ARG A 9 4.275 -11.896 1.610 1.00 0.00 H new ATOM 0 HH22 ARG A 9 4.883 -12.774 3.017 1.00 0.00 H new ATOM 175 N ASN A 10 0.859 -5.302 4.751 1.00 0.00 N ATOM 176 CA ASN A 10 -0.185 -5.071 5.748 1.00 0.00 C ATOM 177 C ASN A 10 -0.589 -3.610 5.808 1.00 0.00 C ATOM 178 O ASN A 10 -1.657 -3.224 5.333 1.00 0.00 O ATOM 179 CB ASN A 10 0.270 -5.531 7.123 1.00 0.00 C ATOM 180 CG ASN A 10 -0.859 -6.114 7.955 1.00 0.00 C ATOM 181 OD1 ASN A 10 -1.937 -6.528 7.296 1.00 0.00 O flip ATOM 182 ND2 ASN A 10 -0.760 -6.195 9.179 1.00 0.00 N flip ATOM 0 H ASN A 10 1.806 -5.112 5.079 1.00 0.00 H new ATOM 0 HA ASN A 10 -1.053 -5.655 5.443 1.00 0.00 H new ATOM 0 HB2 ASN A 10 1.054 -6.279 7.009 1.00 0.00 H new ATOM 0 HB3 ASN A 10 0.709 -4.688 7.656 1.00 0.00 H new ATOM 0 HD21 ASN A 10 0.085 -5.865 9.645 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -1.523 -6.592 9.727 1.00 0.00 H new ATOM 189 N ARG A 11 0.270 -2.808 6.412 1.00 0.00 N ATOM 190 CA ARG A 11 0.023 -1.387 6.568 1.00 0.00 C ATOM 191 C ARG A 11 0.548 -0.593 5.379 1.00 0.00 C ATOM 192 O ARG A 11 0.815 0.616 5.548 1.00 0.00 O ATOM 193 CB ARG A 11 0.681 -0.916 7.848 1.00 0.00 C ATOM 194 CG ARG A 11 -0.307 -0.498 8.925 1.00 0.00 C ATOM 195 CD ARG A 11 -0.989 -1.702 9.553 1.00 0.00 C ATOM 196 NE ARG A 11 -0.025 -2.644 10.116 1.00 0.00 N ATOM 197 CZ ARG A 11 -0.234 -3.336 11.232 1.00 0.00 C ATOM 198 NH1 ARG A 11 -1.370 -3.194 11.902 1.00 0.00 N ATOM 199 NH2 ARG A 11 0.693 -4.172 11.678 1.00 0.00 N ATOM 200 OXT ARG A 11 0.685 -1.183 4.286 1.00 0.00 O ATOM 0 H ARG A 11 1.156 -3.123 6.807 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.053 -1.220 6.617 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.312 -1.715 8.237 1.00 0.00 H new ATOM 0 HB3 ARG A 11 1.335 -0.074 7.621 1.00 0.00 H new ATOM 0 HG2 ARG A 11 0.213 0.070 9.696 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.059 0.163 8.494 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.668 -1.366 10.337 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.595 -2.209 8.802 1.00 0.00 H new ATOM 0 HE ARG A 11 0.859 -2.779 9.625 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -2.086 -2.553 11.561 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -1.527 -3.726 12.758 1.00 0.00 H new ATOM 0 HH21 ARG A 11 1.567 -4.285 11.165 1.00 0.00 H new ATOM 0 HH22 ARG A 11 0.532 -4.702 12.534 1.00 0.00 H new ATOM 215 N LYS B 12 9.325 0.536 -0.002 1.00 0.00 N ATOM 216 CA LYS B 12 8.416 0.302 1.152 1.00 0.00 C ATOM 217 C LYS B 12 7.912 1.618 1.731 1.00 0.00 C ATOM 218 O LYS B 12 6.836 1.672 2.324 1.00 0.00 O ATOM 219 CB LYS B 12 9.172 -0.495 2.223 1.00 0.00 C ATOM 220 CG LYS B 12 10.016 0.362 3.153 1.00 0.00 C ATOM 221 CD LYS B 12 11.108 1.115 2.405 1.00 0.00 C ATOM 222 CE LYS B 12 11.968 0.182 1.568 1.00 0.00 C ATOM 223 NZ LYS B 12 12.926 -0.593 2.404 1.00 0.00 N ATOM 0 HA LYS B 12 7.547 -0.262 0.812 1.00 0.00 H new ATOM 0 HB2 LYS B 12 8.452 -1.058 2.818 1.00 0.00 H new ATOM 0 HB3 LYS B 12 9.817 -1.223 1.731 1.00 0.00 H new ATOM 0 HG2 LYS B 12 9.374 1.075 3.671 1.00 0.00 H new ATOM 0 HG3 LYS B 12 10.470 -0.271 3.916 1.00 0.00 H new ATOM 0 HD2 LYS B 12 10.654 1.867 1.760 1.00 0.00 H new ATOM 0 HD3 LYS B 12 11.737 1.646 3.119 1.00 0.00 H new ATOM 0 HE2 LYS B 12 11.327 -0.507 1.018 1.00 0.00 H new ATOM 0 HE3 LYS B 12 12.519 0.763 0.829 1.00 0.00 H new ATOM 0 HZ1 LYS B 12 13.493 -1.217 1.795 1.00 0.00 H new ATOM 0 HZ2 LYS B 12 13.555 0.063 2.909 1.00 0.00 H new ATOM 0 HZ3 LYS B 12 12.400 -1.167 3.093 1.00 0.00 H new ATOM 239 N LEU B 13 8.688 2.683 1.562 1.00 0.00 N ATOM 240 CA LEU B 13 8.300 3.986 2.084 1.00 0.00 C ATOM 241 C LEU B 13 7.219 4.623 1.221 1.00 0.00 C ATOM 242 O LEU B 13 7.136 5.846 1.103 1.00 0.00 O ATOM 243 CB LEU B 13 9.510 4.911 2.194 1.00 0.00 C ATOM 244 CG LEU B 13 9.660 5.602 3.551 1.00 0.00 C ATOM 245 CD1 LEU B 13 10.904 5.104 4.271 1.00 0.00 C ATOM 246 CD2 LEU B 13 9.704 7.113 3.375 1.00 0.00 C ATOM 0 H LEU B 13 9.582 2.670 1.072 1.00 0.00 H new ATOM 0 HA LEU B 13 7.891 3.835 3.083 1.00 0.00 H new ATOM 0 HB2 LEU B 13 10.412 4.333 1.993 1.00 0.00 H new ATOM 0 HB3 LEU B 13 9.440 5.673 1.418 1.00 0.00 H new ATOM 0 HG LEU B 13 8.793 5.354 4.164 1.00 0.00 H new ATOM 0 HD11 LEU B 13 10.993 5.607 5.234 1.00 0.00 H new ATOM 0 HD12 LEU B 13 10.827 4.028 4.429 1.00 0.00 H new ATOM 0 HD13 LEU B 13 11.785 5.319 3.666 1.00 0.00 H new ATOM 0 HD21 LEU B 13 9.811 7.590 4.349 1.00 0.00 H new ATOM 0 HD22 LEU B 13 10.552 7.381 2.745 1.00 0.00 H new ATOM 0 HD23 LEU B 13 8.781 7.452 2.905 1.00 0.00 H new ATOM 258 N LEU B 14 6.383 3.778 0.636 1.00 0.00 N ATOM 259 CA LEU B 14 5.286 4.224 -0.206 1.00 0.00 C ATOM 260 C LEU B 14 4.025 3.443 0.147 1.00 0.00 C ATOM 261 O LEU B 14 2.914 3.968 0.086 1.00 0.00 O ATOM 262 CB LEU B 14 5.643 4.043 -1.688 1.00 0.00 C ATOM 263 CG LEU B 14 4.537 3.459 -2.571 1.00 0.00 C ATOM 264 CD1 LEU B 14 3.508 4.522 -2.918 1.00 0.00 C ATOM 265 CD2 LEU B 14 5.132 2.861 -3.835 1.00 0.00 C ATOM 0 H LEU B 14 6.447 2.765 0.732 1.00 0.00 H new ATOM 0 HA LEU B 14 5.104 5.284 -0.031 1.00 0.00 H new ATOM 0 HB2 LEU B 14 5.933 5.012 -2.094 1.00 0.00 H new ATOM 0 HB3 LEU B 14 6.517 3.395 -1.756 1.00 0.00 H new ATOM 0 HG LEU B 14 4.034 2.668 -2.015 1.00 0.00 H new ATOM 0 HD11 LEU B 14 2.731 4.085 -3.546 1.00 0.00 H new ATOM 0 HD12 LEU B 14 3.060 4.907 -2.002 1.00 0.00 H new ATOM 0 HD13 LEU B 14 3.993 5.337 -3.455 1.00 0.00 H new ATOM 0 HD21 LEU B 14 4.334 2.449 -4.453 1.00 0.00 H new ATOM 0 HD22 LEU B 14 5.659 3.636 -4.391 1.00 0.00 H new ATOM 0 HD23 LEU B 14 5.830 2.068 -3.568 1.00 0.00 H new ATOM 277 N ILE B 15 4.215 2.180 0.520 1.00 0.00 N ATOM 278 CA ILE B 15 3.105 1.314 0.887 1.00 0.00 C ATOM 279 C ILE B 15 3.260 0.771 2.316 1.00 0.00 C ATOM 280 O ILE B 15 2.293 0.688 3.069 1.00 0.00 O ATOM 281 CB ILE B 15 2.962 0.149 -0.123 1.00 0.00 C ATOM 282 CG1 ILE B 15 1.488 -0.224 -0.335 1.00 0.00 C ATOM 283 CG2 ILE B 15 3.769 -1.064 0.314 1.00 0.00 C ATOM 284 CD1 ILE B 15 0.667 -0.248 0.937 1.00 0.00 C ATOM 0 H ILE B 15 5.131 1.735 0.575 1.00 0.00 H new ATOM 0 HA ILE B 15 2.196 1.915 0.857 1.00 0.00 H new ATOM 0 HB ILE B 15 3.363 0.492 -1.077 1.00 0.00 H new ATOM 0 HG12 ILE B 15 1.041 0.487 -1.030 1.00 0.00 H new ATOM 0 HG13 ILE B 15 1.437 -1.206 -0.806 1.00 0.00 H new ATOM 0 HG21 ILE B 15 3.647 -1.864 -0.416 1.00 0.00 H new ATOM 0 HG22 ILE B 15 4.823 -0.794 0.384 1.00 0.00 H new ATOM 0 HG23 ILE B 15 3.416 -1.404 1.287 1.00 0.00 H new ATOM 0 HD11 ILE B 15 -0.362 -0.520 0.701 1.00 0.00 H new ATOM 0 HD12 ILE B 15 1.087 -0.980 1.627 1.00 0.00 H new ATOM 0 HD13 ILE B 15 0.684 0.739 1.400 1.00 0.00 H new ATOM 296 N THR B 16 4.479 0.393 2.683 1.00 0.00 N ATOM 297 CA THR B 16 4.746 -0.149 4.014 1.00 0.00 C ATOM 298 C THR B 16 4.324 0.821 5.108 1.00 0.00 C ATOM 299 O THR B 16 3.382 0.579 5.860 1.00 0.00 O ATOM 300 CB THR B 16 6.247 -0.442 4.172 1.00 0.00 C ATOM 301 OG1 THR B 16 6.570 -1.721 3.680 1.00 0.00 O ATOM 302 CG2 THR B 16 6.738 -0.368 5.605 1.00 0.00 C ATOM 0 H THR B 16 5.299 0.451 2.079 1.00 0.00 H new ATOM 0 HA THR B 16 4.166 -1.067 4.114 1.00 0.00 H new ATOM 0 HB THR B 16 6.742 0.340 3.596 1.00 0.00 H new ATOM 0 HG1 THR B 16 6.755 -1.665 2.719 1.00 0.00 H new ATOM 0 HG21 THR B 16 7.805 -0.586 5.636 1.00 0.00 H new ATOM 0 HG22 THR B 16 6.561 0.633 5.999 1.00 0.00 H new ATOM 0 HG23 THR B 16 6.201 -1.097 6.212 1.00 0.00 H new ATOM 310 N ILE B 17 5.084 1.891 5.200 1.00 0.00 N ATOM 311 CA ILE B 17 4.903 2.918 6.207 1.00 0.00 C ATOM 312 C ILE B 17 4.077 4.088 5.696 1.00 0.00 C ATOM 313 O ILE B 17 3.265 4.661 6.421 1.00 0.00 O ATOM 314 CB ILE B 17 6.292 3.438 6.602 1.00 0.00 C ATOM 315 CG1 ILE B 17 6.195 4.689 7.475 1.00 0.00 C ATOM 316 CG2 ILE B 17 7.084 3.715 5.332 1.00 0.00 C ATOM 317 CD1 ILE B 17 5.883 4.383 8.922 1.00 0.00 C ATOM 0 H ILE B 17 5.861 2.076 4.565 1.00 0.00 H new ATOM 0 HA ILE B 17 4.371 2.481 7.052 1.00 0.00 H new ATOM 0 HB ILE B 17 6.804 2.682 7.197 1.00 0.00 H new ATOM 0 HG12 ILE B 17 7.136 5.236 7.421 1.00 0.00 H new ATOM 0 HG13 ILE B 17 5.422 5.345 7.074 1.00 0.00 H new ATOM 0 HG21 ILE B 17 8.075 4.086 5.595 1.00 0.00 H new ATOM 0 HG22 ILE B 17 7.182 2.795 4.756 1.00 0.00 H new ATOM 0 HG23 ILE B 17 6.563 4.463 4.734 1.00 0.00 H new ATOM 0 HD11 ILE B 17 5.828 5.314 9.487 1.00 0.00 H new ATOM 0 HD12 ILE B 17 4.927 3.863 8.986 1.00 0.00 H new ATOM 0 HD13 ILE B 17 6.668 3.752 9.338 1.00 0.00 H new ATOM 329 N HIS B 18 4.325 4.455 4.452 1.00 0.00 N ATOM 330 CA HIS B 18 3.653 5.577 3.831 1.00 0.00 C ATOM 331 C HIS B 18 2.140 5.365 3.737 1.00 0.00 C ATOM 332 O HIS B 18 1.372 6.327 3.781 1.00 0.00 O ATOM 333 CB HIS B 18 4.253 5.811 2.446 1.00 0.00 C ATOM 334 CG HIS B 18 3.412 6.664 1.560 1.00 0.00 C ATOM 335 ND1 HIS B 18 2.152 6.292 1.185 1.00 0.00 N ATOM 336 CD2 HIS B 18 3.646 7.861 0.972 1.00 0.00 C ATOM 337 CE1 HIS B 18 1.633 7.217 0.398 1.00 0.00 C ATOM 338 NE2 HIS B 18 2.521 8.183 0.254 1.00 0.00 N ATOM 0 H HIS B 18 4.997 3.984 3.846 1.00 0.00 H new ATOM 0 HA HIS B 18 3.805 6.457 4.455 1.00 0.00 H new ATOM 0 HB2 HIS B 18 5.232 6.276 2.559 1.00 0.00 H new ATOM 0 HB3 HIS B 18 4.412 4.847 1.962 1.00 0.00 H new ATOM 0 HD2 HIS B 18 4.547 8.451 1.053 1.00 0.00 H new ATOM 0 HE1 HIS B 18 0.651 7.188 -0.051 1.00 0.00 H new ATOM 0 HE2 HIS B 18 2.392 9.030 -0.300 1.00 0.00 H new ATOM 347 N ASP B 19 1.707 4.119 3.601 1.00 0.00 N ATOM 348 CA ASP B 19 0.280 3.834 3.501 1.00 0.00 C ATOM 349 C ASP B 19 -0.422 4.190 4.804 1.00 0.00 C ATOM 350 O ASP B 19 -1.334 5.017 4.821 1.00 0.00 O ATOM 351 CB ASP B 19 0.043 2.369 3.148 1.00 0.00 C ATOM 352 CG ASP B 19 -1.402 2.083 2.792 1.00 0.00 C ATOM 353 OD1 ASP B 19 -1.991 2.868 2.020 1.00 0.00 O ATOM 354 OD2 ASP B 19 -1.946 1.071 3.285 1.00 0.00 O ATOM 0 H ASP B 19 2.312 3.299 3.558 1.00 0.00 H new ATOM 0 HA ASP B 19 -0.137 4.446 2.702 1.00 0.00 H new ATOM 0 HB2 ASP B 19 0.682 2.093 2.309 1.00 0.00 H new ATOM 0 HB3 ASP B 19 0.336 1.744 3.991 1.00 0.00 H new ATOM 359 N ARG B 20 0.021 3.583 5.903 1.00 0.00 N ATOM 360 CA ARG B 20 -0.560 3.868 7.208 1.00 0.00 C ATOM 361 C ARG B 20 -0.302 5.323 7.575 1.00 0.00 C ATOM 362 O ARG B 20 -0.906 5.868 8.499 1.00 0.00 O ATOM 363 CB ARG B 20 0.030 2.944 8.277 1.00 0.00 C ATOM 364 CG ARG B 20 1.549 2.958 8.326 1.00 0.00 C ATOM 365 CD ARG B 20 2.070 3.943 9.363 1.00 0.00 C ATOM 366 NE ARG B 20 1.105 4.178 10.435 1.00 0.00 N ATOM 367 CZ ARG B 20 1.347 3.918 11.717 1.00 0.00 C ATOM 368 NH1 ARG B 20 2.521 3.424 12.087 1.00 0.00 N ATOM 369 NH2 ARG B 20 0.415 4.153 12.630 1.00 0.00 N ATOM 0 H ARG B 20 0.775 2.896 5.914 1.00 0.00 H new ATOM 0 HA ARG B 20 -1.635 3.692 7.159 1.00 0.00 H new ATOM 0 HB2 ARG B 20 -0.359 3.237 9.252 1.00 0.00 H new ATOM 0 HB3 ARG B 20 -0.309 1.925 8.091 1.00 0.00 H new ATOM 0 HG2 ARG B 20 1.915 1.958 8.558 1.00 0.00 H new ATOM 0 HG3 ARG B 20 1.942 3.221 7.344 1.00 0.00 H new ATOM 0 HD2 ARG B 20 2.998 3.562 9.789 1.00 0.00 H new ATOM 0 HD3 ARG B 20 2.307 4.889 8.876 1.00 0.00 H new ATOM 0 HE ARG B 20 0.194 4.563 10.186 1.00 0.00 H new ATOM 0 HH11 ARG B 20 3.241 3.242 11.388 1.00 0.00 H new ATOM 0 HH12 ARG B 20 2.704 3.226 13.071 1.00 0.00 H new ATOM 0 HH21 ARG B 20 -0.489 4.534 12.350 1.00 0.00 H new ATOM 0 HH22 ARG B 20 0.602 3.953 13.613 1.00 0.00 H new ATOM 383 N LYS B 21 0.602 5.937 6.824 1.00 0.00 N ATOM 384 CA LYS B 21 0.970 7.329 7.022 1.00 0.00 C ATOM 385 C LYS B 21 -0.160 8.254 6.587 1.00 0.00 C ATOM 386 O LYS B 21 -0.471 9.233 7.266 1.00 0.00 O ATOM 387 CB LYS B 21 2.234 7.639 6.226 1.00 0.00 C ATOM 388 CG LYS B 21 2.505 9.120 6.083 1.00 0.00 C ATOM 389 CD LYS B 21 3.409 9.419 4.897 1.00 0.00 C ATOM 390 CE LYS B 21 4.120 10.752 5.065 1.00 0.00 C ATOM 391 NZ LYS B 21 5.408 10.605 5.798 1.00 0.00 N ATOM 0 H LYS B 21 1.101 5.482 6.060 1.00 0.00 H new ATOM 0 HA LYS B 21 1.157 7.495 8.083 1.00 0.00 H new ATOM 0 HB2 LYS B 21 3.087 7.166 6.714 1.00 0.00 H new ATOM 0 HB3 LYS B 21 2.148 7.195 5.234 1.00 0.00 H new ATOM 0 HG2 LYS B 21 1.561 9.652 5.963 1.00 0.00 H new ATOM 0 HG3 LYS B 21 2.968 9.494 6.996 1.00 0.00 H new ATOM 0 HD2 LYS B 21 4.146 8.623 4.789 1.00 0.00 H new ATOM 0 HD3 LYS B 21 2.818 9.433 3.981 1.00 0.00 H new ATOM 0 HE2 LYS B 21 4.308 11.189 4.084 1.00 0.00 H new ATOM 0 HE3 LYS B 21 3.472 11.444 5.604 1.00 0.00 H new ATOM 0 HZ1 LYS B 21 5.862 11.536 5.892 1.00 0.00 H new ATOM 0 HZ2 LYS B 21 5.226 10.211 6.743 1.00 0.00 H new ATOM 0 HZ3 LYS B 21 6.036 9.965 5.271 1.00 0.00 H new ATOM 405 N GLU B 22 -0.765 7.941 5.448 1.00 0.00 N ATOM 406 CA GLU B 22 -1.855 8.747 4.919 1.00 0.00 C ATOM 407 C GLU B 22 -3.204 8.267 5.453 1.00 0.00 C ATOM 408 O GLU B 22 -3.501 8.427 6.637 1.00 0.00 O ATOM 409 CB GLU B 22 -1.839 8.722 3.386 1.00 0.00 C ATOM 410 CG GLU B 22 -1.483 7.365 2.799 1.00 0.00 C ATOM 411 CD GLU B 22 -2.317 7.019 1.581 1.00 0.00 C ATOM 412 OE1 GLU B 22 -3.486 7.451 1.518 1.00 0.00 O ATOM 413 OE2 GLU B 22 -1.798 6.315 0.689 1.00 0.00 O ATOM 0 H GLU B 22 -0.519 7.135 4.874 1.00 0.00 H new ATOM 0 HA GLU B 22 -1.712 9.775 5.252 1.00 0.00 H new ATOM 0 HB2 GLU B 22 -2.820 9.021 3.017 1.00 0.00 H new ATOM 0 HB3 GLU B 22 -1.124 9.462 3.027 1.00 0.00 H new ATOM 0 HG2 GLU B 22 -0.428 7.357 2.526 1.00 0.00 H new ATOM 0 HG3 GLU B 22 -1.622 6.597 3.560 1.00 0.00 H new ATOM 420 N PHE B 23 -4.021 7.688 4.578 1.00 0.00 N ATOM 421 CA PHE B 23 -5.339 7.200 4.974 1.00 0.00 C ATOM 422 C PHE B 23 -5.489 5.705 4.700 1.00 0.00 C ATOM 423 O PHE B 23 -6.405 5.285 3.991 1.00 0.00 O ATOM 424 CB PHE B 23 -6.434 7.981 4.240 1.00 0.00 C ATOM 425 CG PHE B 23 -6.796 9.282 4.902 1.00 0.00 C ATOM 426 CD1 PHE B 23 -5.826 10.238 5.166 1.00 0.00 C ATOM 427 CD2 PHE B 23 -8.108 9.551 5.258 1.00 0.00 C ATOM 428 CE1 PHE B 23 -6.158 11.435 5.771 1.00 0.00 C ATOM 429 CE2 PHE B 23 -8.446 10.747 5.865 1.00 0.00 C ATOM 430 CZ PHE B 23 -7.470 11.688 6.122 1.00 0.00 C ATOM 0 H PHE B 23 -3.795 7.545 3.594 1.00 0.00 H new ATOM 0 HA PHE B 23 -5.443 7.356 6.048 1.00 0.00 H new ATOM 0 HB2 PHE B 23 -6.104 8.182 3.221 1.00 0.00 H new ATOM 0 HB3 PHE B 23 -7.326 7.359 4.169 1.00 0.00 H new ATOM 0 HD1 PHE B 23 -4.799 10.044 4.895 1.00 0.00 H new ATOM 0 HD2 PHE B 23 -8.876 8.818 5.059 1.00 0.00 H new ATOM 0 HE1 PHE B 23 -5.393 12.171 5.969 1.00 0.00 H new ATOM 0 HE2 PHE B 23 -9.472 10.944 6.137 1.00 0.00 H new ATOM 0 HZ PHE B 23 -7.732 12.622 6.597 1.00 0.00 H new ATOM 440 N ALA B 24 -4.592 4.904 5.266 1.00 0.00 N ATOM 441 CA ALA B 24 -4.636 3.459 5.079 1.00 0.00 C ATOM 442 C ALA B 24 -5.788 2.835 5.854 1.00 0.00 C ATOM 443 O ALA B 24 -6.069 1.644 5.710 1.00 0.00 O ATOM 444 CB ALA B 24 -3.322 2.822 5.492 1.00 0.00 C ATOM 0 H ALA B 24 -3.827 5.231 5.857 1.00 0.00 H new ATOM 0 HA ALA B 24 -4.798 3.270 4.018 1.00 0.00 H new ATOM 0 HB1 ALA B 24 -3.378 1.744 5.344 1.00 0.00 H new ATOM 0 HB2 ALA B 24 -2.513 3.230 4.886 1.00 0.00 H new ATOM 0 HB3 ALA B 24 -3.129 3.034 6.544 1.00 0.00 H new ATOM 450 N LYS B 25 -6.453 3.644 6.676 1.00 0.00 N ATOM 451 CA LYS B 25 -7.579 3.165 7.473 1.00 0.00 C ATOM 452 C LYS B 25 -8.566 2.403 6.596 1.00 0.00 C ATOM 453 O LYS B 25 -8.993 1.300 6.940 1.00 0.00 O ATOM 454 CB LYS B 25 -8.290 4.329 8.173 1.00 0.00 C ATOM 455 CG LYS B 25 -8.019 5.686 7.547 1.00 0.00 C ATOM 456 CD LYS B 25 -6.855 6.391 8.224 1.00 0.00 C ATOM 457 CE LYS B 25 -7.329 7.559 9.077 1.00 0.00 C ATOM 458 NZ LYS B 25 -8.476 8.275 8.455 1.00 0.00 N ATOM 0 H LYS B 25 -6.232 4.631 6.807 1.00 0.00 H new ATOM 0 HA LYS B 25 -7.189 2.491 8.235 1.00 0.00 H new ATOM 0 HB2 LYS B 25 -9.364 4.144 8.163 1.00 0.00 H new ATOM 0 HB3 LYS B 25 -7.981 4.354 9.218 1.00 0.00 H new ATOM 0 HG2 LYS B 25 -7.803 5.561 6.486 1.00 0.00 H new ATOM 0 HG3 LYS B 25 -8.913 6.306 7.619 1.00 0.00 H new ATOM 0 HD2 LYS B 25 -6.311 5.681 8.847 1.00 0.00 H new ATOM 0 HD3 LYS B 25 -6.157 6.751 7.468 1.00 0.00 H new ATOM 0 HE2 LYS B 25 -7.621 7.194 10.062 1.00 0.00 H new ATOM 0 HE3 LYS B 25 -6.505 8.256 9.227 1.00 0.00 H new ATOM 0 HZ1 LYS B 25 -8.471 9.269 8.760 1.00 0.00 H new ATOM 0 HZ2 LYS B 25 -8.393 8.230 7.419 1.00 0.00 H new ATOM 0 HZ3 LYS B 25 -9.367 7.826 8.750 1.00 0.00 H new ATOM 472 N PHE B 26 -8.915 2.991 5.456 1.00 0.00 N ATOM 473 CA PHE B 26 -9.841 2.358 4.523 1.00 0.00 C ATOM 474 C PHE B 26 -9.192 2.150 3.168 1.00 0.00 C ATOM 475 O PHE B 26 -9.846 1.733 2.216 1.00 0.00 O ATOM 476 CB PHE B 26 -11.128 3.176 4.370 1.00 0.00 C ATOM 477 CG PHE B 26 -11.092 4.515 5.049 1.00 0.00 C ATOM 478 CD1 PHE B 26 -10.256 5.517 4.591 1.00 0.00 C ATOM 479 CD2 PHE B 26 -11.900 4.771 6.144 1.00 0.00 C ATOM 480 CE1 PHE B 26 -10.221 6.749 5.209 1.00 0.00 C ATOM 481 CE2 PHE B 26 -11.873 6.003 6.768 1.00 0.00 C ATOM 482 CZ PHE B 26 -11.032 6.994 6.300 1.00 0.00 C ATOM 0 H PHE B 26 -8.571 3.903 5.156 1.00 0.00 H new ATOM 0 HA PHE B 26 -10.102 1.384 4.938 1.00 0.00 H new ATOM 0 HB2 PHE B 26 -11.326 3.325 3.309 1.00 0.00 H new ATOM 0 HB3 PHE B 26 -11.961 2.600 4.772 1.00 0.00 H new ATOM 0 HD1 PHE B 26 -9.621 5.332 3.737 1.00 0.00 H new ATOM 0 HD2 PHE B 26 -12.558 3.999 6.514 1.00 0.00 H new ATOM 0 HE1 PHE B 26 -9.561 7.521 4.841 1.00 0.00 H new ATOM 0 HE2 PHE B 26 -12.509 6.191 7.621 1.00 0.00 H new ATOM 0 HZ PHE B 26 -11.009 7.958 6.786 1.00 0.00 H new ATOM 492 N GLU B 27 -7.898 2.430 3.086 1.00 0.00 N ATOM 493 CA GLU B 27 -7.168 2.262 1.840 1.00 0.00 C ATOM 494 C GLU B 27 -6.958 0.790 1.522 1.00 0.00 C ATOM 495 O GLU B 27 -6.201 0.434 0.622 1.00 0.00 O ATOM 496 CB GLU B 27 -5.835 2.986 1.910 1.00 0.00 C ATOM 497 CG GLU B 27 -5.840 4.282 1.134 1.00 0.00 C ATOM 498 CD GLU B 27 -4.676 4.386 0.171 1.00 0.00 C ATOM 499 OE1 GLU B 27 -4.115 3.332 -0.200 1.00 0.00 O ATOM 500 OE2 GLU B 27 -4.322 5.520 -0.212 1.00 0.00 O ATOM 0 H GLU B 27 -7.336 2.773 3.865 1.00 0.00 H new ATOM 0 HA GLU B 27 -7.763 2.697 1.037 1.00 0.00 H new ATOM 0 HB2 GLU B 27 -5.591 3.191 2.952 1.00 0.00 H new ATOM 0 HB3 GLU B 27 -5.051 2.336 1.521 1.00 0.00 H new ATOM 0 HG2 GLU B 27 -6.775 4.366 0.580 1.00 0.00 H new ATOM 0 HG3 GLU B 27 -5.807 5.119 1.831 1.00 0.00 H new ATOM 507 N GLU B 28 -7.653 -0.057 2.263 1.00 0.00 N ATOM 508 CA GLU B 28 -7.580 -1.491 2.069 1.00 0.00 C ATOM 509 C GLU B 28 -8.969 -2.019 1.742 1.00 0.00 C ATOM 510 O GLU B 28 -9.140 -3.173 1.349 1.00 0.00 O ATOM 511 CB GLU B 28 -7.030 -2.164 3.327 1.00 0.00 C ATOM 512 CG GLU B 28 -5.552 -1.897 3.552 1.00 0.00 C ATOM 513 CD GLU B 28 -4.669 -2.980 2.961 1.00 0.00 C ATOM 514 OE1 GLU B 28 -4.863 -4.162 3.317 1.00 0.00 O ATOM 515 OE2 GLU B 28 -3.786 -2.646 2.143 1.00 0.00 O ATOM 0 H GLU B 28 -8.281 0.231 3.013 1.00 0.00 H new ATOM 0 HA GLU B 28 -6.907 -1.717 1.242 1.00 0.00 H new ATOM 0 HB2 GLU B 28 -7.592 -1.814 4.193 1.00 0.00 H new ATOM 0 HB3 GLU B 28 -7.191 -3.240 3.256 1.00 0.00 H new ATOM 0 HG2 GLU B 28 -5.288 -0.936 3.110 1.00 0.00 H new ATOM 0 HG3 GLU B 28 -5.359 -1.819 4.622 1.00 0.00 H new ATOM 522 N GLU B 29 -9.960 -1.148 1.923 1.00 0.00 N ATOM 523 CA GLU B 29 -11.351 -1.490 1.666 1.00 0.00 C ATOM 524 C GLU B 29 -11.978 -0.570 0.616 1.00 0.00 C ATOM 525 O GLU B 29 -12.428 -1.030 -0.433 1.00 0.00 O ATOM 526 CB GLU B 29 -12.147 -1.417 2.970 1.00 0.00 C ATOM 527 CG GLU B 29 -11.435 -2.066 4.148 1.00 0.00 C ATOM 528 CD GLU B 29 -11.079 -1.071 5.234 1.00 0.00 C ATOM 529 OE1 GLU B 29 -11.999 -0.603 5.936 1.00 0.00 O ATOM 530 OE2 GLU B 29 -9.878 -0.760 5.383 1.00 0.00 O ATOM 0 H GLU B 29 -9.819 -0.192 2.250 1.00 0.00 H new ATOM 0 HA GLU B 29 -11.381 -2.506 1.272 1.00 0.00 H new ATOM 0 HB2 GLU B 29 -12.348 -0.372 3.207 1.00 0.00 H new ATOM 0 HB3 GLU B 29 -13.112 -1.902 2.826 1.00 0.00 H new ATOM 0 HG2 GLU B 29 -12.072 -2.845 4.568 1.00 0.00 H new ATOM 0 HG3 GLU B 29 -10.526 -2.553 3.795 1.00 0.00 H new ATOM 537 N ARG B 30 -12.031 0.729 0.917 1.00 0.00 N ATOM 538 CA ARG B 30 -12.633 1.703 0.005 1.00 0.00 C ATOM 539 C ARG B 30 -11.641 2.779 -0.439 1.00 0.00 C ATOM 540 O ARG B 30 -11.581 3.120 -1.620 1.00 0.00 O ATOM 541 CB ARG B 30 -13.848 2.354 0.681 1.00 0.00 C ATOM 542 CG ARG B 30 -13.857 3.875 0.614 1.00 0.00 C ATOM 543 CD ARG B 30 -14.576 4.482 1.807 1.00 0.00 C ATOM 544 NE ARG B 30 -15.780 3.733 2.162 1.00 0.00 N ATOM 545 CZ ARG B 30 -16.418 3.867 3.321 1.00 0.00 C ATOM 546 NH1 ARG B 30 -15.972 4.719 4.235 1.00 0.00 N ATOM 547 NH2 ARG B 30 -17.505 3.149 3.567 1.00 0.00 N ATOM 0 H ARG B 30 -11.666 1.129 1.781 1.00 0.00 H new ATOM 0 HA ARG B 30 -12.944 1.167 -0.892 1.00 0.00 H new ATOM 0 HB2 ARG B 30 -14.757 1.975 0.213 1.00 0.00 H new ATOM 0 HB3 ARG B 30 -13.876 2.047 1.727 1.00 0.00 H new ATOM 0 HG2 ARG B 30 -12.832 4.245 0.579 1.00 0.00 H new ATOM 0 HG3 ARG B 30 -14.343 4.197 -0.307 1.00 0.00 H new ATOM 0 HD2 ARG B 30 -13.900 4.508 2.662 1.00 0.00 H new ATOM 0 HD3 ARG B 30 -14.845 5.514 1.581 1.00 0.00 H new ATOM 0 HE ARG B 30 -16.152 3.070 1.482 1.00 0.00 H new ATOM 0 HH11 ARG B 30 -15.137 5.274 4.050 1.00 0.00 H new ATOM 0 HH12 ARG B 30 -16.464 4.819 5.123 1.00 0.00 H new ATOM 0 HH21 ARG B 30 -17.852 2.493 2.867 1.00 0.00 H new ATOM 0 HH22 ARG B 30 -17.994 3.252 4.456 1.00 0.00 H new ATOM 561 N ALA B 31 -10.887 3.329 0.512 1.00 0.00 N ATOM 562 CA ALA B 31 -9.923 4.388 0.213 1.00 0.00 C ATOM 563 C ALA B 31 -8.860 3.950 -0.786 1.00 0.00 C ATOM 564 O ALA B 31 -7.919 4.690 -1.054 1.00 0.00 O ATOM 565 CB ALA B 31 -9.252 4.877 1.479 1.00 0.00 C ATOM 0 H ALA B 31 -10.925 3.059 1.495 1.00 0.00 H new ATOM 0 HA ALA B 31 -10.492 5.200 -0.241 1.00 0.00 H new ATOM 0 HB1 ALA B 31 -8.539 5.664 1.232 1.00 0.00 H new ATOM 0 HB2 ALA B 31 -10.005 5.270 2.161 1.00 0.00 H new ATOM 0 HB3 ALA B 31 -8.727 4.049 1.956 1.00 0.00 H new ATOM 571 N ARG B 32 -9.013 2.763 -1.347 1.00 0.00 N ATOM 572 CA ARG B 32 -8.062 2.265 -2.327 1.00 0.00 C ATOM 573 C ARG B 32 -8.694 2.245 -3.696 1.00 0.00 C ATOM 574 O ARG B 32 -8.094 2.676 -4.677 1.00 0.00 O ATOM 575 CB ARG B 32 -7.600 0.865 -1.968 1.00 0.00 C ATOM 576 CG ARG B 32 -6.164 0.584 -2.362 1.00 0.00 C ATOM 577 CD ARG B 32 -5.964 0.820 -3.847 1.00 0.00 C ATOM 578 NE ARG B 32 -6.206 -0.387 -4.632 1.00 0.00 N ATOM 579 CZ ARG B 32 -5.505 -0.721 -5.714 1.00 0.00 C ATOM 580 NH1 ARG B 32 -4.519 0.058 -6.138 1.00 0.00 N ATOM 581 NH2 ARG B 32 -5.792 -1.835 -6.373 1.00 0.00 N ATOM 0 H ARG B 32 -9.784 2.127 -1.142 1.00 0.00 H new ATOM 0 HA ARG B 32 -7.199 2.931 -2.330 1.00 0.00 H new ATOM 0 HB2 ARG B 32 -7.709 0.719 -0.893 1.00 0.00 H new ATOM 0 HB3 ARG B 32 -8.251 0.140 -2.456 1.00 0.00 H new ATOM 0 HG2 ARG B 32 -5.492 1.226 -1.792 1.00 0.00 H new ATOM 0 HG3 ARG B 32 -5.908 -0.446 -2.114 1.00 0.00 H new ATOM 0 HD2 ARG B 32 -6.636 1.610 -4.182 1.00 0.00 H new ATOM 0 HD3 ARG B 32 -4.947 1.170 -4.024 1.00 0.00 H new ATOM 0 HE ARG B 32 -6.956 -1.011 -4.334 1.00 0.00 H new ATOM 0 HH11 ARG B 32 -4.295 0.917 -5.635 1.00 0.00 H new ATOM 0 HH12 ARG B 32 -3.985 -0.201 -6.967 1.00 0.00 H new ATOM 0 HH21 ARG B 32 -6.550 -2.437 -6.051 1.00 0.00 H new ATOM 0 HH22 ARG B 32 -5.255 -2.090 -7.202 1.00 0.00 H new ATOM 595 N ALA B 33 -9.918 1.755 -3.756 1.00 0.00 N ATOM 596 CA ALA B 33 -10.634 1.705 -5.014 1.00 0.00 C ATOM 597 C ALA B 33 -10.694 3.103 -5.605 1.00 0.00 C ATOM 598 O ALA B 33 -10.950 3.286 -6.795 1.00 0.00 O ATOM 599 CB ALA B 33 -12.005 1.110 -4.808 1.00 0.00 C ATOM 0 H ALA B 33 -10.433 1.389 -2.955 1.00 0.00 H new ATOM 0 HA ALA B 33 -10.112 1.061 -5.722 1.00 0.00 H new ATOM 0 HB1 ALA B 33 -12.534 1.077 -5.760 1.00 0.00 H new ATOM 0 HB2 ALA B 33 -11.907 0.099 -4.412 1.00 0.00 H new ATOM 0 HB3 ALA B 33 -12.565 1.723 -4.102 1.00 0.00 H new ATOM 605 N LYS B 34 -10.388 4.081 -4.755 1.00 0.00 N ATOM 606 CA LYS B 34 -10.326 5.473 -5.166 1.00 0.00 C ATOM 607 C LYS B 34 -9.299 5.574 -6.276 1.00 0.00 C ATOM 608 O LYS B 34 -9.505 6.221 -7.303 1.00 0.00 O ATOM 609 CB LYS B 34 -9.911 6.347 -3.976 1.00 0.00 C ATOM 610 CG LYS B 34 -10.473 5.865 -2.656 1.00 0.00 C ATOM 611 CD LYS B 34 -11.985 5.982 -2.618 1.00 0.00 C ATOM 612 CE LYS B 34 -12.425 7.365 -2.164 1.00 0.00 C ATOM 613 NZ LYS B 34 -13.784 7.710 -2.666 1.00 0.00 N ATOM 0 H LYS B 34 -10.178 3.928 -3.769 1.00 0.00 H new ATOM 0 HA LYS B 34 -11.299 5.818 -5.517 1.00 0.00 H new ATOM 0 HB2 LYS B 34 -8.823 6.371 -3.913 1.00 0.00 H new ATOM 0 HB3 LYS B 34 -10.242 7.370 -4.152 1.00 0.00 H new ATOM 0 HG2 LYS B 34 -10.183 4.827 -2.494 1.00 0.00 H new ATOM 0 HG3 LYS B 34 -10.042 6.447 -1.842 1.00 0.00 H new ATOM 0 HD2 LYS B 34 -12.392 5.776 -3.608 1.00 0.00 H new ATOM 0 HD3 LYS B 34 -12.393 5.229 -1.943 1.00 0.00 H new ATOM 0 HE2 LYS B 34 -12.419 7.408 -1.075 1.00 0.00 H new ATOM 0 HE3 LYS B 34 -11.709 8.107 -2.516 1.00 0.00 H new ATOM 0 HZ1 LYS B 34 -14.046 8.660 -2.334 1.00 0.00 H new ATOM 0 HZ2 LYS B 34 -13.784 7.694 -3.706 1.00 0.00 H new ATOM 0 HZ3 LYS B 34 -14.472 7.017 -2.309 1.00 0.00 H new ATOM 627 N TRP B 35 -8.199 4.873 -6.044 1.00 0.00 N ATOM 628 CA TRP B 35 -7.097 4.790 -6.985 1.00 0.00 C ATOM 629 C TRP B 35 -7.433 3.764 -8.057 1.00 0.00 C ATOM 630 O TRP B 35 -7.740 4.113 -9.197 1.00 0.00 O ATOM 631 CB TRP B 35 -5.825 4.371 -6.250 1.00 0.00 C ATOM 632 CG TRP B 35 -5.809 4.779 -4.818 1.00 0.00 C ATOM 633 CD1 TRP B 35 -5.418 4.005 -3.776 1.00 0.00 C ATOM 634 CD2 TRP B 35 -6.218 6.033 -4.260 1.00 0.00 C ATOM 635 NE1 TRP B 35 -5.554 4.690 -2.607 1.00 0.00 N ATOM 636 CE2 TRP B 35 -6.039 5.937 -2.874 1.00 0.00 C ATOM 637 CE3 TRP B 35 -6.713 7.226 -4.793 1.00 0.00 C ATOM 638 CZ2 TRP B 35 -6.338 6.974 -2.010 1.00 0.00 C ATOM 639 CZ3 TRP B 35 -7.013 8.265 -3.931 1.00 0.00 C ATOM 640 CH2 TRP B 35 -6.824 8.133 -2.551 1.00 0.00 C ATOM 0 H TRP B 35 -8.047 4.341 -5.187 1.00 0.00 H new ATOM 0 HA TRP B 35 -6.936 5.763 -7.449 1.00 0.00 H new ATOM 0 HB2 TRP B 35 -5.718 3.288 -6.313 1.00 0.00 H new ATOM 0 HB3 TRP B 35 -4.962 4.807 -6.754 1.00 0.00 H new ATOM 0 HD1 TRP B 35 -5.052 2.992 -3.861 1.00 0.00 H new ATOM 0 HE1 TRP B 35 -5.329 4.329 -1.680 1.00 0.00 H new ATOM 0 HE3 TRP B 35 -6.859 7.335 -5.858 1.00 0.00 H new ATOM 0 HZ2 TRP B 35 -6.193 6.873 -0.945 1.00 0.00 H new ATOM 0 HZ3 TRP B 35 -7.399 9.192 -4.329 1.00 0.00 H new ATOM 0 HH2 TRP B 35 -7.066 8.961 -1.901 1.00 0.00 H new ATOM 651 N ASP B 36 -7.398 2.493 -7.650 1.00 0.00 N ATOM 652 CA ASP B 36 -7.719 1.372 -8.526 1.00 0.00 C ATOM 653 C ASP B 36 -7.262 1.621 -9.961 1.00 0.00 C ATOM 654 O ASP B 36 -8.070 1.399 -10.887 1.00 0.00 O ATOM 655 CB ASP B 36 -9.223 1.108 -8.477 1.00 0.00 C ATOM 656 CG ASP B 36 -9.548 -0.369 -8.361 1.00 0.00 C ATOM 657 OD1 ASP B 36 -9.093 -1.000 -7.383 1.00 0.00 O ATOM 658 OD2 ASP B 36 -10.254 -0.893 -9.245 1.00 0.00 O ATOM 659 OXT ASP B 36 -6.100 2.038 -10.147 1.00 0.00 O ATOM 0 H ASP B 36 -7.145 2.215 -6.702 1.00 0.00 H new ATOM 0 HA ASP B 36 -7.181 0.493 -8.170 1.00 0.00 H new ATOM 0 HB2 ASP B 36 -9.655 1.640 -7.629 1.00 0.00 H new ATOM 0 HB3 ASP B 36 -9.689 1.510 -9.377 1.00 0.00 H new