USER MOD reduce.3.24.130724 H: found=0, std=0, add=423, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 424 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 -173:sc= -0.0698 (180deg=-0.172) USER MOD Single : A 1 MET N :NH3+ 169:sc= 0.27 (180deg=0.131) USER MOD Single : A 4 LYS NZ :NH3+ -135:sc= -0.169 (180deg=-0.616) USER MOD Single : A 6 LYS NZ :NH3+ -142:sc= -0.891 (180deg=-3.01!) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 154:sc= -0.18 (180deg=-0.715) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= -1.04 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 HIS : no HD1:sc= -1.46 K(o=-1.5,f=-0.68) USER MOD Single : A 30 SER OG : rot -57:sc= 1.19 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 GLN : amide:sc= -3.27 K(o=-3.3,f=-4) USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 58 GLN : amide:sc= -0.491 K(o=-0.49,f=-2!) USER MOD Single : A 61 HIS : no HD1:sc= 0 X(o=0,f=-0.061) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -3.110 -5.513 -9.175 1.00 0.00 N ATOM 2 CA MET A 1 -3.289 -4.082 -9.537 1.00 0.00 C ATOM 3 C MET A 1 -4.276 -3.369 -8.606 1.00 0.00 C ATOM 4 O MET A 1 -4.615 -2.215 -8.840 1.00 0.00 O ATOM 5 CB MET A 1 -3.791 -4.010 -10.979 1.00 0.00 C ATOM 6 CG MET A 1 -2.692 -4.178 -12.016 1.00 0.00 C ATOM 7 SD MET A 1 -1.453 -2.871 -11.932 1.00 0.00 S ATOM 8 CE MET A 1 0.058 -3.833 -11.986 1.00 0.00 C ATOM 0 H1 MET A 1 -2.587 -6.000 -9.931 1.00 0.00 H new ATOM 0 H2 MET A 1 -2.576 -5.582 -8.285 1.00 0.00 H new ATOM 0 H3 MET A 1 -4.041 -5.960 -9.055 1.00 0.00 H new ATOM 0 HA MET A 1 -2.330 -3.575 -9.433 1.00 0.00 H new ATOM 0 HB2 MET A 1 -4.544 -4.783 -11.132 1.00 0.00 H new ATOM 0 HB3 MET A 1 -4.283 -3.050 -11.136 1.00 0.00 H new ATOM 0 HG2 MET A 1 -2.207 -5.143 -11.872 1.00 0.00 H new ATOM 0 HG3 MET A 1 -3.136 -4.189 -13.012 1.00 0.00 H new ATOM 0 HE1 MET A 1 0.913 -3.178 -11.818 1.00 0.00 H new ATOM 0 HE2 MET A 1 0.030 -4.599 -11.211 1.00 0.00 H new ATOM 0 HE3 MET A 1 0.152 -4.308 -12.962 1.00 0.00 H new ATOM 20 N ARG A 2 -4.727 -4.053 -7.549 1.00 0.00 N ATOM 21 CA ARG A 2 -5.676 -3.472 -6.590 1.00 0.00 C ATOM 22 C ARG A 2 -5.669 -4.171 -5.251 1.00 0.00 C ATOM 23 O ARG A 2 -5.629 -5.400 -5.156 1.00 0.00 O ATOM 24 CB ARG A 2 -7.086 -3.492 -7.153 1.00 0.00 C ATOM 25 CG ARG A 2 -7.289 -2.489 -8.259 1.00 0.00 C ATOM 26 CD ARG A 2 -8.756 -2.340 -8.611 1.00 0.00 C ATOM 27 NE ARG A 2 -8.952 -1.584 -9.847 1.00 0.00 N ATOM 28 CZ ARG A 2 -8.623 -2.034 -11.059 1.00 0.00 C ATOM 29 NH1 ARG A 2 -8.086 -3.239 -11.211 1.00 0.00 N ATOM 30 NH2 ARG A 2 -8.836 -1.275 -12.125 1.00 0.00 N ATOM 0 H ARG A 2 -4.450 -5.011 -7.335 1.00 0.00 H new ATOM 0 HA ARG A 2 -5.348 -2.445 -6.428 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -7.308 -4.491 -7.530 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -7.795 -3.289 -6.351 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -6.887 -1.523 -7.954 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -6.732 -2.802 -9.142 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -9.205 -3.328 -8.716 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -9.275 -1.839 -7.794 1.00 0.00 H new ATOM 0 HE ARG A 2 -9.366 -0.654 -9.778 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -7.921 -3.830 -10.396 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -7.838 -3.573 -12.142 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -9.251 -0.349 -12.017 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -8.585 -1.617 -13.053 1.00 0.00 H new ATOM 44 N GLY A 3 -5.736 -3.356 -4.216 1.00 0.00 N ATOM 45 CA GLY A 3 -5.765 -3.867 -2.869 1.00 0.00 C ATOM 46 C GLY A 3 -6.723 -3.133 -1.981 1.00 0.00 C ATOM 47 O GLY A 3 -7.860 -2.856 -2.355 1.00 0.00 O ATOM 0 H GLY A 3 -5.771 -2.339 -4.287 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -6.037 -4.922 -2.893 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -4.764 -3.806 -2.442 1.00 0.00 H new ATOM 51 N LYS A 4 -6.230 -2.817 -0.797 1.00 0.00 N ATOM 52 CA LYS A 4 -6.980 -2.098 0.201 1.00 0.00 C ATOM 53 C LYS A 4 -6.007 -1.480 1.166 1.00 0.00 C ATOM 54 O LYS A 4 -4.855 -1.858 1.180 1.00 0.00 O ATOM 55 CB LYS A 4 -8.004 -3.043 0.883 1.00 0.00 C ATOM 56 CG LYS A 4 -8.200 -2.852 2.390 1.00 0.00 C ATOM 57 CD LYS A 4 -9.012 -3.987 2.991 1.00 0.00 C ATOM 58 CE LYS A 4 -10.485 -3.869 2.632 1.00 0.00 C ATOM 59 NZ LYS A 4 -11.077 -2.595 3.124 1.00 0.00 N ATOM 0 H LYS A 4 -5.284 -3.059 -0.504 1.00 0.00 H new ATOM 0 HA LYS A 4 -7.565 -1.295 -0.247 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -8.969 -2.914 0.393 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -7.692 -4.072 0.706 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -7.228 -2.798 2.881 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -8.704 -1.904 2.576 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -8.625 -4.941 2.634 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -8.899 -3.982 4.075 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -10.601 -3.929 1.550 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -11.031 -4.711 3.058 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -11.998 -2.788 3.567 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -10.440 -2.164 3.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -11.207 -1.941 2.326 1.00 0.00 H new ATOM 73 N VAL A 5 -6.459 -0.576 2.010 1.00 0.00 N ATOM 74 CA VAL A 5 -5.558 0.018 2.961 1.00 0.00 C ATOM 75 C VAL A 5 -6.059 -0.353 4.290 1.00 0.00 C ATOM 76 O VAL A 5 -7.269 -0.281 4.546 1.00 0.00 O ATOM 77 CB VAL A 5 -5.448 1.551 2.887 1.00 0.00 C ATOM 78 CG1 VAL A 5 -4.089 2.001 3.399 1.00 0.00 C ATOM 79 CG2 VAL A 5 -5.674 2.050 1.489 1.00 0.00 C ATOM 0 H VAL A 5 -7.423 -0.246 2.054 1.00 0.00 H new ATOM 0 HA VAL A 5 -4.556 -0.352 2.742 1.00 0.00 H new ATOM 0 HB VAL A 5 -6.226 1.977 3.520 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -4.020 3.087 3.343 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -3.967 1.683 4.434 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -3.304 1.556 2.787 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -5.589 3.137 1.472 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -4.927 1.618 0.823 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -6.670 1.759 1.155 1.00 0.00 H new ATOM 89 N LYS A 6 -5.123 -0.844 5.083 1.00 0.00 N ATOM 90 CA LYS A 6 -5.443 -1.347 6.412 1.00 0.00 C ATOM 91 C LYS A 6 -4.643 -0.655 7.513 1.00 0.00 C ATOM 92 O LYS A 6 -5.176 -0.392 8.591 1.00 0.00 O ATOM 93 CB LYS A 6 -5.214 -2.857 6.448 1.00 0.00 C ATOM 94 CG LYS A 6 -3.781 -3.257 6.158 1.00 0.00 C ATOM 95 CD LYS A 6 -3.604 -4.767 6.178 1.00 0.00 C ATOM 96 CE LYS A 6 -3.712 -5.328 7.586 1.00 0.00 C ATOM 97 NZ LYS A 6 -4.251 -6.716 7.592 1.00 0.00 N ATOM 0 H LYS A 6 -4.136 -0.906 4.833 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.492 -1.124 6.609 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.497 -3.236 7.430 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.871 -3.334 5.720 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -3.485 -2.869 5.184 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -3.120 -2.803 6.896 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -4.359 -5.230 5.543 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -2.632 -5.025 5.757 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -2.729 -5.319 8.057 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -4.358 -4.685 8.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -4.884 -6.839 8.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -4.781 -6.886 6.713 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -3.465 -7.393 7.659 1.00 0.00 H new ATOM 111 N TRP A 7 -3.373 -0.358 7.255 1.00 0.00 N ATOM 112 CA TRP A 7 -2.546 0.306 8.263 1.00 0.00 C ATOM 113 C TRP A 7 -1.620 1.336 7.636 1.00 0.00 C ATOM 114 O TRP A 7 -0.985 1.078 6.613 1.00 0.00 O ATOM 115 CB TRP A 7 -1.727 -0.717 9.052 1.00 0.00 C ATOM 116 CG TRP A 7 -2.566 -1.782 9.689 1.00 0.00 C ATOM 117 CD1 TRP A 7 -2.644 -3.091 9.319 1.00 0.00 C ATOM 118 CD2 TRP A 7 -3.445 -1.626 10.809 1.00 0.00 C ATOM 119 NE1 TRP A 7 -3.524 -3.761 10.134 1.00 0.00 N ATOM 120 CE2 TRP A 7 -4.027 -2.883 11.059 1.00 0.00 C ATOM 121 CE3 TRP A 7 -3.799 -0.547 11.624 1.00 0.00 C ATOM 122 CZ2 TRP A 7 -4.942 -3.090 12.088 1.00 0.00 C ATOM 123 CZ3 TRP A 7 -4.706 -0.753 12.646 1.00 0.00 C ATOM 124 CH2 TRP A 7 -5.268 -2.016 12.871 1.00 0.00 C ATOM 0 H TRP A 7 -2.899 -0.561 6.375 1.00 0.00 H new ATOM 0 HA TRP A 7 -3.220 0.824 8.945 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -1.003 -1.185 8.385 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -1.160 -0.199 9.826 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -2.094 -3.537 8.504 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -3.764 -4.750 10.063 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -3.371 0.431 11.458 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -5.378 -4.062 12.262 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -4.986 0.074 13.282 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -5.973 -2.145 13.679 1.00 0.00 H new ATOM 135 N PHE A 8 -1.541 2.508 8.261 1.00 0.00 N ATOM 136 CA PHE A 8 -0.686 3.576 7.764 1.00 0.00 C ATOM 137 C PHE A 8 0.368 3.997 8.783 1.00 0.00 C ATOM 138 O PHE A 8 0.068 4.232 9.954 1.00 0.00 O ATOM 139 CB PHE A 8 -1.488 4.816 7.398 1.00 0.00 C ATOM 140 CG PHE A 8 -0.643 5.748 6.596 1.00 0.00 C ATOM 141 CD1 PHE A 8 -0.008 5.266 5.474 1.00 0.00 C ATOM 142 CD2 PHE A 8 -0.437 7.068 6.968 1.00 0.00 C ATOM 143 CE1 PHE A 8 0.806 6.056 4.736 1.00 0.00 C ATOM 144 CE2 PHE A 8 0.382 7.882 6.211 1.00 0.00 C ATOM 145 CZ PHE A 8 1.010 7.373 5.092 1.00 0.00 C ATOM 0 H PHE A 8 -2.058 2.739 9.109 1.00 0.00 H new ATOM 0 HA PHE A 8 -0.199 3.165 6.880 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -2.373 4.532 6.829 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -1.837 5.314 8.302 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -0.162 4.239 5.177 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -0.918 7.460 7.852 1.00 0.00 H new ATOM 0 HE1 PHE A 8 1.299 5.653 3.863 1.00 0.00 H new ATOM 0 HE2 PHE A 8 0.531 8.914 6.493 1.00 0.00 H new ATOM 0 HZ PHE A 8 1.657 8.002 4.499 1.00 0.00 H new ATOM 155 N ASP A 9 1.597 4.130 8.307 1.00 0.00 N ATOM 156 CA ASP A 9 2.712 4.570 9.129 1.00 0.00 C ATOM 157 C ASP A 9 3.521 5.642 8.394 1.00 0.00 C ATOM 158 O ASP A 9 3.800 5.502 7.197 1.00 0.00 O ATOM 159 CB ASP A 9 3.613 3.384 9.482 1.00 0.00 C ATOM 160 CG ASP A 9 3.147 2.656 10.728 1.00 0.00 C ATOM 161 OD1 ASP A 9 3.179 3.264 11.818 1.00 0.00 O ATOM 162 OD2 ASP A 9 2.752 1.477 10.612 1.00 0.00 O ATOM 0 H ASP A 9 1.849 3.935 7.338 1.00 0.00 H new ATOM 0 HA ASP A 9 2.316 4.997 10.051 1.00 0.00 H new ATOM 0 HB2 ASP A 9 3.637 2.687 8.644 1.00 0.00 H new ATOM 0 HB3 ASP A 9 4.633 3.738 9.631 1.00 0.00 H new ATOM 167 N SER A 10 3.904 6.705 9.103 1.00 0.00 N ATOM 168 CA SER A 10 4.686 7.764 8.523 1.00 0.00 C ATOM 169 C SER A 10 3.962 8.438 7.376 1.00 0.00 C ATOM 170 O SER A 10 3.230 7.813 6.612 1.00 0.00 O ATOM 171 CB SER A 10 6.034 7.225 8.040 1.00 0.00 C ATOM 172 OG SER A 10 6.923 8.282 7.727 1.00 0.00 O ATOM 0 H SER A 10 3.676 6.843 10.088 1.00 0.00 H new ATOM 0 HA SER A 10 4.849 8.511 9.300 1.00 0.00 H new ATOM 0 HB2 SER A 10 6.474 6.592 8.811 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.885 6.599 7.160 1.00 0.00 H new ATOM 0 HG SER A 10 7.778 7.911 7.423 1.00 0.00 H new ATOM 178 N LYS A 11 4.209 9.722 7.258 1.00 0.00 N ATOM 179 CA LYS A 11 3.622 10.528 6.188 1.00 0.00 C ATOM 180 C LYS A 11 4.171 10.097 4.815 1.00 0.00 C ATOM 181 O LYS A 11 3.612 10.449 3.777 1.00 0.00 O ATOM 182 CB LYS A 11 3.908 12.013 6.424 1.00 0.00 C ATOM 183 CG LYS A 11 2.791 12.738 7.160 1.00 0.00 C ATOM 184 CD LYS A 11 3.133 12.952 8.626 1.00 0.00 C ATOM 185 CE LYS A 11 3.623 14.369 8.883 1.00 0.00 C ATOM 186 NZ LYS A 11 2.584 15.384 8.556 1.00 0.00 N ATOM 0 H LYS A 11 4.816 10.243 7.890 1.00 0.00 H new ATOM 0 HA LYS A 11 2.544 10.369 6.194 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.831 12.111 6.995 1.00 0.00 H new ATOM 0 HB3 LYS A 11 4.075 12.500 5.463 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.607 13.701 6.684 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.869 12.162 7.081 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.254 12.753 9.239 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.900 12.240 8.929 1.00 0.00 H new ATOM 0 HE2 LYS A 11 3.912 14.469 9.929 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.516 14.558 8.287 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.747 16.242 9.121 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.636 15.620 7.545 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.643 15.000 8.774 1.00 0.00 H new ATOM 200 N LYS A 12 5.239 9.292 4.826 1.00 0.00 N ATOM 201 CA LYS A 12 5.838 8.759 3.625 1.00 0.00 C ATOM 202 C LYS A 12 5.335 7.330 3.496 1.00 0.00 C ATOM 203 O LYS A 12 5.745 6.451 4.250 1.00 0.00 O ATOM 204 CB LYS A 12 7.376 8.801 3.696 1.00 0.00 C ATOM 205 CG LYS A 12 7.939 9.903 4.586 1.00 0.00 C ATOM 206 CD LYS A 12 7.538 11.281 4.086 1.00 0.00 C ATOM 207 CE LYS A 12 8.353 12.376 4.755 1.00 0.00 C ATOM 208 NZ LYS A 12 9.530 12.771 3.934 1.00 0.00 N ATOM 0 H LYS A 12 5.707 8.997 5.683 1.00 0.00 H new ATOM 0 HA LYS A 12 5.561 9.355 2.756 1.00 0.00 H new ATOM 0 HB2 LYS A 12 7.737 7.839 4.059 1.00 0.00 H new ATOM 0 HB3 LYS A 12 7.770 8.929 2.688 1.00 0.00 H new ATOM 0 HG2 LYS A 12 7.581 9.767 5.606 1.00 0.00 H new ATOM 0 HG3 LYS A 12 9.026 9.828 4.617 1.00 0.00 H new ATOM 0 HD2 LYS A 12 7.676 11.332 3.006 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.478 11.445 4.280 1.00 0.00 H new ATOM 0 HE2 LYS A 12 7.720 13.247 4.925 1.00 0.00 H new ATOM 0 HE3 LYS A 12 8.691 12.032 5.732 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 10.060 13.520 4.424 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 10.147 11.946 3.792 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 9.207 13.124 3.011 1.00 0.00 H new ATOM 222 N GLY A 13 4.404 7.155 2.561 1.00 0.00 N ATOM 223 CA GLY A 13 3.721 5.896 2.281 1.00 0.00 C ATOM 224 C GLY A 13 4.271 4.634 2.951 1.00 0.00 C ATOM 225 O GLY A 13 4.830 3.766 2.275 1.00 0.00 O ATOM 0 H GLY A 13 4.094 7.915 1.956 1.00 0.00 H new ATOM 0 HA2 GLY A 13 2.677 6.006 2.575 1.00 0.00 H new ATOM 0 HA3 GLY A 13 3.734 5.738 1.203 1.00 0.00 H new ATOM 229 N TYR A 14 4.101 4.527 4.255 1.00 0.00 N ATOM 230 CA TYR A 14 4.549 3.351 4.986 1.00 0.00 C ATOM 231 C TYR A 14 3.323 2.709 5.597 1.00 0.00 C ATOM 232 O TYR A 14 2.421 3.420 6.032 1.00 0.00 O ATOM 233 CB TYR A 14 5.558 3.716 6.087 1.00 0.00 C ATOM 234 CG TYR A 14 6.703 2.737 6.236 1.00 0.00 C ATOM 235 CD1 TYR A 14 6.464 1.395 6.508 1.00 0.00 C ATOM 236 CD2 TYR A 14 8.022 3.155 6.116 1.00 0.00 C ATOM 237 CE1 TYR A 14 7.506 0.500 6.653 1.00 0.00 C ATOM 238 CE2 TYR A 14 9.069 2.265 6.260 1.00 0.00 C ATOM 239 CZ TYR A 14 8.806 0.939 6.528 1.00 0.00 C ATOM 240 OH TYR A 14 9.846 0.050 6.673 1.00 0.00 O ATOM 0 H TYR A 14 3.656 5.240 4.833 1.00 0.00 H new ATOM 0 HA TYR A 14 5.057 2.667 4.306 1.00 0.00 H new ATOM 0 HB2 TYR A 14 5.966 4.704 5.875 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.030 3.786 7.038 1.00 0.00 H new ATOM 0 HD1 TYR A 14 5.447 1.046 6.608 1.00 0.00 H new ATOM 0 HD2 TYR A 14 8.233 4.193 5.907 1.00 0.00 H new ATOM 0 HE1 TYR A 14 7.303 -0.540 6.863 1.00 0.00 H new ATOM 0 HE2 TYR A 14 10.089 2.607 6.163 1.00 0.00 H new ATOM 0 HH TYR A 14 10.697 0.520 6.554 1.00 0.00 H new ATOM 250 N GLY A 15 3.265 1.388 5.623 1.00 0.00 N ATOM 251 CA GLY A 15 2.097 0.751 6.202 1.00 0.00 C ATOM 252 C GLY A 15 1.797 -0.634 5.708 1.00 0.00 C ATOM 253 O GLY A 15 2.692 -1.409 5.371 1.00 0.00 O ATOM 0 H GLY A 15 3.982 0.757 5.265 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.227 0.711 7.283 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.229 1.381 6.009 1.00 0.00 H new ATOM 257 N PHE A 16 0.503 -0.932 5.678 1.00 0.00 N ATOM 258 CA PHE A 16 0.017 -2.208 5.242 1.00 0.00 C ATOM 259 C PHE A 16 -1.123 -2.024 4.275 1.00 0.00 C ATOM 260 O PHE A 16 -1.922 -1.088 4.393 1.00 0.00 O ATOM 261 CB PHE A 16 -0.486 -3.046 6.400 1.00 0.00 C ATOM 262 CG PHE A 16 0.569 -3.427 7.399 1.00 0.00 C ATOM 263 CD1 PHE A 16 1.246 -2.452 8.115 1.00 0.00 C ATOM 264 CD2 PHE A 16 0.879 -4.757 7.628 1.00 0.00 C ATOM 265 CE1 PHE A 16 2.211 -2.797 9.042 1.00 0.00 C ATOM 266 CE2 PHE A 16 1.844 -5.108 8.552 1.00 0.00 C ATOM 267 CZ PHE A 16 2.511 -4.127 9.260 1.00 0.00 C ATOM 0 H PHE A 16 -0.231 -0.282 5.960 1.00 0.00 H new ATOM 0 HA PHE A 16 0.853 -2.720 4.766 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -1.274 -2.496 6.915 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -0.939 -3.955 6.004 1.00 0.00 H new ATOM 0 HD1 PHE A 16 1.016 -1.410 7.946 1.00 0.00 H new ATOM 0 HD2 PHE A 16 0.361 -5.528 7.078 1.00 0.00 H new ATOM 0 HE1 PHE A 16 2.730 -2.028 9.595 1.00 0.00 H new ATOM 0 HE2 PHE A 16 2.077 -6.149 8.721 1.00 0.00 H new ATOM 0 HZ PHE A 16 3.266 -4.400 9.983 1.00 0.00 H new ATOM 277 N ILE A 17 -1.189 -2.920 3.320 1.00 0.00 N ATOM 278 CA ILE A 17 -2.215 -2.871 2.300 1.00 0.00 C ATOM 279 C ILE A 17 -2.860 -4.248 2.174 1.00 0.00 C ATOM 280 O ILE A 17 -2.250 -5.217 2.563 1.00 0.00 O ATOM 281 CB ILE A 17 -1.588 -2.478 0.930 1.00 0.00 C ATOM 282 CG1 ILE A 17 -0.495 -1.410 1.115 1.00 0.00 C ATOM 283 CG2 ILE A 17 -2.644 -2.105 -0.116 1.00 0.00 C ATOM 284 CD1 ILE A 17 -0.849 0.003 0.792 1.00 0.00 C ATOM 0 H ILE A 17 -0.539 -3.700 3.226 1.00 0.00 H new ATOM 0 HA ILE A 17 -2.963 -2.129 2.580 1.00 0.00 H new ATOM 0 HB ILE A 17 -1.096 -3.360 0.521 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -0.164 -1.445 2.153 1.00 0.00 H new ATOM 0 HG13 ILE A 17 0.358 -1.692 0.498 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -2.152 -1.840 -1.052 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -3.307 -2.954 -0.283 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -3.226 -1.255 0.241 1.00 0.00 H new ATOM 0 HD11 ILE A 17 0.015 0.644 0.969 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -1.145 0.074 -0.255 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -1.675 0.325 1.426 1.00 0.00 H new ATOM 296 N THR A 18 -4.072 -4.361 1.629 1.00 0.00 N ATOM 297 CA THR A 18 -4.697 -5.690 1.486 1.00 0.00 C ATOM 298 C THR A 18 -5.082 -5.977 0.041 1.00 0.00 C ATOM 299 O THR A 18 -5.914 -5.292 -0.534 1.00 0.00 O ATOM 300 CB THR A 18 -5.934 -5.836 2.382 1.00 0.00 C ATOM 301 OG1 THR A 18 -5.583 -5.685 3.745 1.00 0.00 O ATOM 302 CG2 THR A 18 -6.636 -7.184 2.236 1.00 0.00 C ATOM 0 H THR A 18 -4.631 -3.580 1.287 1.00 0.00 H new ATOM 0 HA THR A 18 -3.949 -6.417 1.802 1.00 0.00 H new ATOM 0 HB THR A 18 -6.618 -5.052 2.056 1.00 0.00 H new ATOM 0 HG1 THR A 18 -6.384 -5.779 4.301 1.00 0.00 H new ATOM 0 HG21 THR A 18 -7.501 -7.217 2.898 1.00 0.00 H new ATOM 0 HG22 THR A 18 -6.963 -7.314 1.204 1.00 0.00 H new ATOM 0 HG23 THR A 18 -5.945 -7.985 2.501 1.00 0.00 H new ATOM 310 N LYS A 19 -4.494 -7.021 -0.530 1.00 0.00 N ATOM 311 CA LYS A 19 -4.813 -7.391 -1.907 1.00 0.00 C ATOM 312 C LYS A 19 -6.246 -7.904 -1.984 1.00 0.00 C ATOM 313 O LYS A 19 -6.644 -8.757 -1.191 1.00 0.00 O ATOM 314 CB LYS A 19 -3.844 -8.448 -2.428 1.00 0.00 C ATOM 315 CG LYS A 19 -3.881 -9.734 -1.633 1.00 0.00 C ATOM 316 CD LYS A 19 -2.943 -10.780 -2.212 1.00 0.00 C ATOM 317 CE LYS A 19 -1.504 -10.533 -1.788 1.00 0.00 C ATOM 318 NZ LYS A 19 -0.532 -11.163 -2.724 1.00 0.00 N ATOM 0 H LYS A 19 -3.805 -7.618 -0.073 1.00 0.00 H new ATOM 0 HA LYS A 19 -4.714 -6.506 -2.535 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -4.080 -8.666 -3.470 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -2.831 -8.045 -2.408 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -3.605 -9.530 -0.598 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -4.898 -10.125 -1.620 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -3.255 -11.772 -1.884 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -3.010 -10.768 -3.300 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.319 -9.460 -1.741 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -1.349 -10.928 -0.784 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 0.437 -10.971 -2.399 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -0.691 -12.190 -2.750 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -0.662 -10.768 -3.677 1.00 0.00 H new ATOM 332 N ASP A 20 -7.002 -7.347 -2.946 1.00 0.00 N ATOM 333 CA ASP A 20 -8.424 -7.660 -3.205 1.00 0.00 C ATOM 334 C ASP A 20 -9.077 -8.548 -2.127 1.00 0.00 C ATOM 335 O ASP A 20 -9.580 -8.041 -1.124 1.00 0.00 O ATOM 336 CB ASP A 20 -8.569 -8.276 -4.608 1.00 0.00 C ATOM 337 CG ASP A 20 -10.005 -8.627 -4.951 1.00 0.00 C ATOM 338 OD1 ASP A 20 -10.920 -8.133 -4.259 1.00 0.00 O ATOM 339 OD2 ASP A 20 -10.215 -9.397 -5.913 1.00 0.00 O ATOM 0 H ASP A 20 -6.632 -6.645 -3.586 1.00 0.00 H new ATOM 0 HA ASP A 20 -8.971 -6.718 -3.159 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -8.184 -7.575 -5.349 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -7.955 -9.175 -4.670 1.00 0.00 H new ATOM 344 N GLU A 21 -9.058 -9.859 -2.333 1.00 0.00 N ATOM 345 CA GLU A 21 -9.637 -10.797 -1.374 1.00 0.00 C ATOM 346 C GLU A 21 -8.569 -11.712 -0.784 1.00 0.00 C ATOM 347 O GLU A 21 -8.867 -12.832 -0.367 1.00 0.00 O ATOM 348 CB GLU A 21 -10.713 -11.639 -2.053 1.00 0.00 C ATOM 349 CG GLU A 21 -12.057 -10.939 -2.163 1.00 0.00 C ATOM 350 CD GLU A 21 -12.785 -11.276 -3.449 1.00 0.00 C ATOM 351 OE1 GLU A 21 -13.391 -12.366 -3.521 1.00 0.00 O ATOM 352 OE2 GLU A 21 -12.747 -10.451 -4.386 1.00 0.00 O ATOM 0 H GLU A 21 -8.648 -10.299 -3.156 1.00 0.00 H new ATOM 0 HA GLU A 21 -10.081 -10.219 -0.564 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -10.372 -11.911 -3.052 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -10.841 -12.567 -1.496 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -12.679 -11.219 -1.313 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -11.907 -9.861 -2.106 1.00 0.00 H new ATOM 359 N GLY A 22 -7.324 -11.252 -0.781 1.00 0.00 N ATOM 360 CA GLY A 22 -6.240 -12.070 -0.274 1.00 0.00 C ATOM 361 C GLY A 22 -5.873 -11.801 1.174 1.00 0.00 C ATOM 362 O GLY A 22 -6.601 -12.179 2.093 1.00 0.00 O ATOM 0 H GLY A 22 -7.047 -10.331 -1.119 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -6.515 -13.120 -0.377 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.359 -11.909 -0.895 1.00 0.00 H new ATOM 366 N GLY A 23 -4.726 -11.161 1.367 1.00 0.00 N ATOM 367 CA GLY A 23 -4.238 -10.856 2.694 1.00 0.00 C ATOM 368 C GLY A 23 -3.759 -9.431 2.805 1.00 0.00 C ATOM 369 O GLY A 23 -4.320 -8.537 2.188 1.00 0.00 O ATOM 0 H GLY A 23 -4.118 -10.844 0.612 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.031 -11.030 3.421 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.422 -11.534 2.945 1.00 0.00 H new ATOM 373 N ASP A 24 -2.703 -9.213 3.577 1.00 0.00 N ATOM 374 CA ASP A 24 -2.166 -7.870 3.757 1.00 0.00 C ATOM 375 C ASP A 24 -0.733 -7.761 3.256 1.00 0.00 C ATOM 376 O ASP A 24 -0.050 -8.760 3.032 1.00 0.00 O ATOM 377 CB ASP A 24 -2.222 -7.466 5.233 1.00 0.00 C ATOM 378 CG ASP A 24 -1.779 -8.579 6.165 1.00 0.00 C ATOM 379 OD1 ASP A 24 -0.575 -8.912 6.163 1.00 0.00 O ATOM 380 OD2 ASP A 24 -2.637 -9.116 6.898 1.00 0.00 O ATOM 0 H ASP A 24 -2.204 -9.943 4.086 1.00 0.00 H new ATOM 0 HA ASP A 24 -2.785 -7.194 3.167 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -1.589 -6.593 5.390 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -3.240 -7.171 5.486 1.00 0.00 H new ATOM 385 N VAL A 25 -0.310 -6.520 3.067 1.00 0.00 N ATOM 386 CA VAL A 25 1.009 -6.205 2.574 1.00 0.00 C ATOM 387 C VAL A 25 1.703 -5.227 3.489 1.00 0.00 C ATOM 388 O VAL A 25 1.182 -4.830 4.528 1.00 0.00 O ATOM 389 CB VAL A 25 0.951 -5.651 1.099 1.00 0.00 C ATOM 390 CG1 VAL A 25 1.072 -4.110 0.975 1.00 0.00 C ATOM 391 CG2 VAL A 25 2.046 -6.297 0.284 1.00 0.00 C ATOM 0 H VAL A 25 -0.885 -5.699 3.256 1.00 0.00 H new ATOM 0 HA VAL A 25 1.589 -7.128 2.559 1.00 0.00 H new ATOM 0 HB VAL A 25 -0.041 -5.905 0.726 1.00 0.00 H new ATOM 0 HG11 VAL A 25 1.022 -3.824 -0.076 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.255 -3.636 1.520 1.00 0.00 H new ATOM 0 HG13 VAL A 25 2.024 -3.785 1.394 1.00 0.00 H new ATOM 0 HG21 VAL A 25 2.011 -5.918 -0.737 1.00 0.00 H new ATOM 0 HG22 VAL A 25 3.015 -6.062 0.725 1.00 0.00 H new ATOM 0 HG23 VAL A 25 1.904 -7.378 0.275 1.00 0.00 H new ATOM 401 N PHE A 26 2.866 -4.833 3.039 1.00 0.00 N ATOM 402 CA PHE A 26 3.696 -3.885 3.716 1.00 0.00 C ATOM 403 C PHE A 26 4.063 -2.822 2.707 1.00 0.00 C ATOM 404 O PHE A 26 3.969 -3.069 1.512 1.00 0.00 O ATOM 405 CB PHE A 26 4.952 -4.569 4.234 1.00 0.00 C ATOM 406 CG PHE A 26 4.717 -5.376 5.469 1.00 0.00 C ATOM 407 CD1 PHE A 26 4.256 -6.676 5.379 1.00 0.00 C ATOM 408 CD2 PHE A 26 4.948 -4.833 6.720 1.00 0.00 C ATOM 409 CE1 PHE A 26 4.031 -7.426 6.515 1.00 0.00 C ATOM 410 CE2 PHE A 26 4.724 -5.574 7.861 1.00 0.00 C ATOM 411 CZ PHE A 26 4.265 -6.874 7.761 1.00 0.00 C ATOM 0 H PHE A 26 3.268 -5.176 2.167 1.00 0.00 H new ATOM 0 HA PHE A 26 3.176 -3.449 4.569 1.00 0.00 H new ATOM 0 HB2 PHE A 26 5.352 -5.218 3.455 1.00 0.00 H new ATOM 0 HB3 PHE A 26 5.710 -3.814 4.440 1.00 0.00 H new ATOM 0 HD1 PHE A 26 4.070 -7.110 4.408 1.00 0.00 H new ATOM 0 HD2 PHE A 26 5.308 -3.818 6.804 1.00 0.00 H new ATOM 0 HE1 PHE A 26 3.673 -8.442 6.431 1.00 0.00 H new ATOM 0 HE2 PHE A 26 4.907 -5.139 8.832 1.00 0.00 H new ATOM 0 HZ PHE A 26 4.090 -7.457 8.653 1.00 0.00 H new ATOM 421 N VAL A 27 4.431 -1.634 3.151 1.00 0.00 N ATOM 422 CA VAL A 27 4.746 -0.578 2.198 1.00 0.00 C ATOM 423 C VAL A 27 5.813 0.375 2.765 1.00 0.00 C ATOM 424 O VAL A 27 5.942 0.518 3.981 1.00 0.00 O ATOM 425 CB VAL A 27 3.441 0.110 1.656 1.00 0.00 C ATOM 426 CG1 VAL A 27 2.162 -0.603 2.141 1.00 0.00 C ATOM 427 CG2 VAL A 27 3.364 1.591 1.952 1.00 0.00 C ATOM 0 H VAL A 27 4.519 -1.377 4.134 1.00 0.00 H new ATOM 0 HA VAL A 27 5.208 -1.013 1.312 1.00 0.00 H new ATOM 0 HB VAL A 27 3.504 0.009 0.572 1.00 0.00 H new ATOM 0 HG11 VAL A 27 1.286 -0.092 1.741 1.00 0.00 H new ATOM 0 HG12 VAL A 27 2.168 -1.637 1.795 1.00 0.00 H new ATOM 0 HG13 VAL A 27 2.126 -0.585 3.230 1.00 0.00 H new ATOM 0 HG21 VAL A 27 2.436 1.995 1.547 1.00 0.00 H new ATOM 0 HG22 VAL A 27 3.388 1.748 3.030 1.00 0.00 H new ATOM 0 HG23 VAL A 27 4.212 2.099 1.492 1.00 0.00 H new ATOM 437 N HIS A 28 6.633 0.941 1.870 1.00 0.00 N ATOM 438 CA HIS A 28 7.771 1.781 2.270 1.00 0.00 C ATOM 439 C HIS A 28 7.504 3.284 2.425 1.00 0.00 C ATOM 440 O HIS A 28 7.689 3.828 3.509 1.00 0.00 O ATOM 441 CB HIS A 28 8.919 1.575 1.275 1.00 0.00 C ATOM 442 CG HIS A 28 10.240 1.316 1.931 1.00 0.00 C ATOM 443 ND1 HIS A 28 10.376 0.563 3.080 1.00 0.00 N ATOM 444 CD2 HIS A 28 11.490 1.712 1.593 1.00 0.00 C ATOM 445 CE1 HIS A 28 11.651 0.509 3.419 1.00 0.00 C ATOM 446 NE2 HIS A 28 12.348 1.197 2.534 1.00 0.00 N ATOM 0 H HIS A 28 6.530 0.832 0.861 1.00 0.00 H new ATOM 0 HA HIS A 28 8.016 1.445 3.277 1.00 0.00 H new ATOM 0 HB2 HIS A 28 8.677 0.737 0.621 1.00 0.00 H new ATOM 0 HB3 HIS A 28 9.004 2.459 0.642 1.00 0.00 H new ATOM 0 HD2 HIS A 28 11.762 2.319 0.742 1.00 0.00 H new ATOM 0 HE1 HIS A 28 12.055 -0.010 4.275 1.00 0.00 H new ATOM 0 HE2 HIS A 28 13.360 1.325 2.547 1.00 0.00 H new ATOM 455 N TRP A 29 7.096 3.965 1.354 1.00 0.00 N ATOM 456 CA TRP A 29 6.853 5.411 1.408 1.00 0.00 C ATOM 457 C TRP A 29 6.655 5.990 0.042 1.00 0.00 C ATOM 458 O TRP A 29 5.909 6.970 -0.105 1.00 0.00 O ATOM 459 CB TRP A 29 7.972 6.166 2.143 1.00 0.00 C ATOM 460 CG TRP A 29 9.355 5.677 1.820 1.00 0.00 C ATOM 461 CD1 TRP A 29 10.126 4.829 2.564 1.00 0.00 C ATOM 462 CD2 TRP A 29 10.138 6.023 0.672 1.00 0.00 C ATOM 463 NE1 TRP A 29 11.334 4.620 1.943 1.00 0.00 N ATOM 464 CE2 TRP A 29 11.365 5.342 0.781 1.00 0.00 C ATOM 465 CE3 TRP A 29 9.917 6.839 -0.439 1.00 0.00 C ATOM 466 CZ2 TRP A 29 12.366 5.454 -0.181 1.00 0.00 C ATOM 467 CZ3 TRP A 29 10.912 6.951 -1.392 1.00 0.00 C ATOM 468 CH2 TRP A 29 12.123 6.261 -1.258 1.00 0.00 C ATOM 0 H TRP A 29 6.927 3.543 0.441 1.00 0.00 H new ATOM 0 HA TRP A 29 5.933 5.541 1.978 1.00 0.00 H new ATOM 0 HB2 TRP A 29 7.905 7.225 1.894 1.00 0.00 H new ATOM 0 HB3 TRP A 29 7.809 6.080 3.217 1.00 0.00 H new ATOM 0 HD1 TRP A 29 9.829 4.387 3.504 1.00 0.00 H new ATOM 0 HE1 TRP A 29 12.085 4.024 2.291 1.00 0.00 H new ATOM 0 HE3 TRP A 29 8.985 7.373 -0.552 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 13.301 4.923 -0.080 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 10.753 7.581 -2.254 1.00 0.00 H new ATOM 0 HH2 TRP A 29 12.880 6.368 -2.020 1.00 0.00 H new ATOM 479 N SER A 30 7.260 5.350 -0.952 1.00 0.00 N ATOM 480 CA SER A 30 7.097 5.758 -2.323 1.00 0.00 C ATOM 481 C SER A 30 6.467 4.598 -3.086 1.00 0.00 C ATOM 482 O SER A 30 6.690 4.401 -4.280 1.00 0.00 O ATOM 483 CB SER A 30 8.434 6.168 -2.949 1.00 0.00 C ATOM 484 OG SER A 30 8.349 6.221 -4.363 1.00 0.00 O ATOM 0 H SER A 30 7.870 4.543 -0.822 1.00 0.00 H new ATOM 0 HA SER A 30 6.451 6.634 -2.372 1.00 0.00 H new ATOM 0 HB2 SER A 30 8.734 7.143 -2.564 1.00 0.00 H new ATOM 0 HB3 SER A 30 9.207 5.458 -2.656 1.00 0.00 H new ATOM 0 HG SER A 30 8.053 5.352 -4.706 1.00 0.00 H new ATOM 490 N ALA A 31 5.631 3.858 -2.351 1.00 0.00 N ATOM 491 CA ALA A 31 4.890 2.738 -2.866 1.00 0.00 C ATOM 492 C ALA A 31 3.466 2.830 -2.350 1.00 0.00 C ATOM 493 O ALA A 31 2.839 1.832 -2.028 1.00 0.00 O ATOM 494 CB ALA A 31 5.516 1.453 -2.415 1.00 0.00 C ATOM 0 H ALA A 31 5.458 4.037 -1.362 1.00 0.00 H new ATOM 0 HA ALA A 31 4.896 2.758 -3.956 1.00 0.00 H new ATOM 0 HB1 ALA A 31 4.946 0.612 -2.811 1.00 0.00 H new ATOM 0 HB2 ALA A 31 6.542 1.400 -2.780 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.516 1.411 -1.326 1.00 0.00 H new ATOM 629 N LEU A 40 -3.175 7.674 3.335 1.00 0.00 N ATOM 630 CA LEU A 40 -3.742 6.402 3.579 1.00 0.00 C ATOM 631 C LEU A 40 -4.796 6.475 4.631 1.00 0.00 C ATOM 632 O LEU A 40 -4.530 6.671 5.817 1.00 0.00 O ATOM 633 CB LEU A 40 -2.644 5.484 4.041 1.00 0.00 C ATOM 634 CG LEU A 40 -1.613 5.127 2.990 1.00 0.00 C ATOM 635 CD1 LEU A 40 -2.215 4.281 1.907 1.00 0.00 C ATOM 636 CD2 LEU A 40 -0.936 6.375 2.456 1.00 0.00 C ATOM 0 HA LEU A 40 -4.204 6.033 2.663 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -2.133 5.951 4.883 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -3.095 4.563 4.412 1.00 0.00 H new ATOM 0 HG LEU A 40 -0.835 4.522 3.455 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -1.452 4.040 1.167 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -2.605 3.359 2.339 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -3.026 4.828 1.427 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -0.200 6.095 1.703 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -1.683 7.030 2.008 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -0.439 6.897 3.273 1.00 0.00 H new ATOM 648 N LYS A 41 -5.981 6.264 4.177 1.00 0.00 N ATOM 649 CA LYS A 41 -7.139 6.243 5.062 1.00 0.00 C ATOM 650 C LYS A 41 -7.195 4.898 5.800 1.00 0.00 C ATOM 651 O LYS A 41 -8.025 4.705 6.685 1.00 0.00 O ATOM 652 CB LYS A 41 -8.461 6.477 4.299 1.00 0.00 C ATOM 653 CG LYS A 41 -8.320 7.122 2.920 1.00 0.00 C ATOM 654 CD LYS A 41 -7.374 8.310 2.945 1.00 0.00 C ATOM 655 CE LYS A 41 -7.836 9.418 2.012 1.00 0.00 C ATOM 656 NZ LYS A 41 -6.814 10.492 1.875 1.00 0.00 N ATOM 0 H LYS A 41 -6.196 6.100 3.193 1.00 0.00 H new ATOM 0 HA LYS A 41 -7.026 7.059 5.775 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -8.967 5.519 4.183 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -9.107 7.107 4.911 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -7.954 6.382 2.208 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -9.300 7.445 2.568 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -7.303 8.697 3.962 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -6.374 7.985 2.657 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -8.055 8.998 1.030 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -8.764 9.847 2.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -7.168 11.228 1.231 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -6.623 10.911 2.808 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -5.936 10.089 1.491 1.00 0.00 H new ATOM 670 N GLU A 42 -6.297 3.976 5.414 1.00 0.00 N ATOM 671 CA GLU A 42 -6.205 2.641 6.012 1.00 0.00 C ATOM 672 C GLU A 42 -7.538 1.894 5.988 1.00 0.00 C ATOM 673 O GLU A 42 -7.697 0.883 6.672 1.00 0.00 O ATOM 674 CB GLU A 42 -5.645 2.721 7.444 1.00 0.00 C ATOM 675 CG GLU A 42 -6.631 3.200 8.506 1.00 0.00 C ATOM 676 CD GLU A 42 -6.414 4.652 8.889 1.00 0.00 C ATOM 677 OE1 GLU A 42 -5.775 5.384 8.104 1.00 0.00 O ATOM 678 OE2 GLU A 42 -6.881 5.056 9.974 1.00 0.00 O ATOM 0 H GLU A 42 -5.613 4.140 4.675 1.00 0.00 H new ATOM 0 HA GLU A 42 -5.512 2.066 5.398 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -5.281 1.734 7.729 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -4.785 3.390 7.443 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -7.648 3.074 8.136 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -6.535 2.575 9.394 1.00 0.00 H new ATOM 685 N GLY A 43 -8.483 2.375 5.187 1.00 0.00 N ATOM 686 CA GLY A 43 -9.769 1.712 5.074 1.00 0.00 C ATOM 687 C GLY A 43 -10.335 1.791 3.681 1.00 0.00 C ATOM 688 O GLY A 43 -11.477 2.221 3.512 1.00 0.00 O ATOM 0 H GLY A 43 -8.381 3.213 4.614 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -9.662 0.666 5.361 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -10.471 2.164 5.775 1.00 0.00 H new ATOM 692 N GLN A 44 -9.553 1.451 2.680 1.00 0.00 N ATOM 693 CA GLN A 44 -10.042 1.582 1.295 1.00 0.00 C ATOM 694 C GLN A 44 -9.527 0.482 0.421 1.00 0.00 C ATOM 695 O GLN A 44 -8.970 -0.482 0.906 1.00 0.00 O ATOM 696 CB GLN A 44 -9.614 2.947 0.726 1.00 0.00 C ATOM 697 CG GLN A 44 -9.706 4.099 1.717 1.00 0.00 C ATOM 698 CD GLN A 44 -9.932 5.435 1.036 1.00 0.00 C ATOM 699 OE1 GLN A 44 -9.096 5.898 0.260 1.00 0.00 O ATOM 700 NE2 GLN A 44 -11.066 6.062 1.324 1.00 0.00 N ATOM 0 H GLN A 44 -8.603 1.091 2.776 1.00 0.00 H new ATOM 0 HA GLN A 44 -11.130 1.511 1.311 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -8.587 2.872 0.369 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -10.236 3.177 -0.139 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -10.521 3.909 2.416 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -8.788 4.144 2.303 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -11.731 5.641 1.973 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -11.273 6.965 0.896 1.00 0.00 H new ATOM 709 N VAL A 45 -9.733 0.661 -0.873 1.00 0.00 N ATOM 710 CA VAL A 45 -9.301 -0.259 -1.879 1.00 0.00 C ATOM 711 C VAL A 45 -8.379 0.534 -2.773 1.00 0.00 C ATOM 712 O VAL A 45 -8.665 1.665 -3.129 1.00 0.00 O ATOM 713 CB VAL A 45 -10.523 -0.815 -2.604 1.00 0.00 C ATOM 714 CG1 VAL A 45 -10.124 -1.690 -3.784 1.00 0.00 C ATOM 715 CG2 VAL A 45 -11.370 -1.593 -1.615 1.00 0.00 C ATOM 0 H VAL A 45 -10.219 1.475 -1.249 1.00 0.00 H new ATOM 0 HA VAL A 45 -8.770 -1.126 -1.486 1.00 0.00 H new ATOM 0 HB VAL A 45 -11.102 0.015 -3.008 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -11.020 -2.068 -4.276 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -9.542 -1.101 -4.493 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -9.524 -2.528 -3.429 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -12.246 -1.995 -2.124 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -10.784 -2.413 -1.200 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -11.689 -0.931 -0.810 1.00 0.00 H new ATOM 725 N VAL A 46 -7.225 -0.007 -3.029 1.00 0.00 N ATOM 726 CA VAL A 46 -6.209 0.696 -3.766 1.00 0.00 C ATOM 727 C VAL A 46 -5.954 0.020 -5.101 1.00 0.00 C ATOM 728 O VAL A 46 -6.515 -1.032 -5.387 1.00 0.00 O ATOM 729 CB VAL A 46 -4.945 0.738 -2.846 1.00 0.00 C ATOM 730 CG1 VAL A 46 -3.610 0.465 -3.545 1.00 0.00 C ATOM 731 CG2 VAL A 46 -4.904 2.052 -2.074 1.00 0.00 C ATOM 0 H VAL A 46 -6.958 -0.947 -2.735 1.00 0.00 H new ATOM 0 HA VAL A 46 -6.512 1.713 -4.014 1.00 0.00 H new ATOM 0 HB VAL A 46 -5.060 -0.100 -2.159 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -2.801 0.518 -2.817 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -3.630 -0.528 -3.993 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -3.448 1.211 -4.323 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -4.020 2.072 -1.436 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -4.864 2.885 -2.776 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -5.799 2.140 -1.457 1.00 0.00 H new ATOM 741 N GLU A 47 -5.086 0.632 -5.888 1.00 0.00 N ATOM 742 CA GLU A 47 -4.694 0.101 -7.180 1.00 0.00 C ATOM 743 C GLU A 47 -3.203 -0.180 -7.112 1.00 0.00 C ATOM 744 O GLU A 47 -2.395 0.742 -7.230 1.00 0.00 O ATOM 745 CB GLU A 47 -5.025 1.089 -8.303 1.00 0.00 C ATOM 746 CG GLU A 47 -5.977 0.526 -9.345 1.00 0.00 C ATOM 747 CD GLU A 47 -6.294 1.522 -10.444 1.00 0.00 C ATOM 748 OE1 GLU A 47 -5.418 2.355 -10.761 1.00 0.00 O ATOM 749 OE2 GLU A 47 -7.417 1.469 -10.988 1.00 0.00 O ATOM 0 H GLU A 47 -4.633 1.513 -5.647 1.00 0.00 H new ATOM 0 HA GLU A 47 -5.243 -0.814 -7.404 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -5.464 1.987 -7.868 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -4.100 1.392 -8.794 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -5.539 -0.369 -9.786 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -6.903 0.221 -8.858 1.00 0.00 H new ATOM 756 N PHE A 48 -2.828 -1.433 -6.832 1.00 0.00 N ATOM 757 CA PHE A 48 -1.411 -1.736 -6.656 1.00 0.00 C ATOM 758 C PHE A 48 -0.924 -3.099 -7.135 1.00 0.00 C ATOM 759 O PHE A 48 -1.688 -4.028 -7.375 1.00 0.00 O ATOM 760 CB PHE A 48 -1.057 -1.590 -5.162 1.00 0.00 C ATOM 761 CG PHE A 48 -1.470 -2.757 -4.268 1.00 0.00 C ATOM 762 CD1 PHE A 48 -2.441 -3.676 -4.659 1.00 0.00 C ATOM 763 CD2 PHE A 48 -0.871 -2.931 -3.028 1.00 0.00 C ATOM 764 CE1 PHE A 48 -2.797 -4.729 -3.839 1.00 0.00 C ATOM 765 CE2 PHE A 48 -1.227 -3.987 -2.207 1.00 0.00 C ATOM 766 CZ PHE A 48 -2.191 -4.884 -2.613 1.00 0.00 C ATOM 0 H PHE A 48 -3.462 -2.225 -6.726 1.00 0.00 H new ATOM 0 HA PHE A 48 -0.901 -1.021 -7.301 1.00 0.00 H new ATOM 0 HB2 PHE A 48 0.021 -1.452 -5.074 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -1.526 -0.682 -4.783 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -2.923 -3.563 -5.619 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -0.116 -2.232 -2.699 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -3.552 -5.432 -4.160 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -0.748 -4.108 -1.246 1.00 0.00 H new ATOM 0 HZ PHE A 48 -2.470 -5.706 -1.971 1.00 0.00 H new ATOM 776 N GLU A 49 0.407 -3.195 -7.175 1.00 0.00 N ATOM 777 CA GLU A 49 1.106 -4.414 -7.516 1.00 0.00 C ATOM 778 C GLU A 49 1.990 -4.751 -6.321 1.00 0.00 C ATOM 779 O GLU A 49 2.464 -3.843 -5.634 1.00 0.00 O ATOM 780 CB GLU A 49 1.925 -4.246 -8.812 1.00 0.00 C ATOM 781 CG GLU A 49 3.286 -3.582 -8.627 1.00 0.00 C ATOM 782 CD GLU A 49 3.991 -3.316 -9.943 1.00 0.00 C ATOM 783 OE1 GLU A 49 3.416 -2.605 -10.793 1.00 0.00 O ATOM 784 OE2 GLU A 49 5.119 -3.822 -10.122 1.00 0.00 O ATOM 0 H GLU A 49 1.028 -2.413 -6.967 1.00 0.00 H new ATOM 0 HA GLU A 49 0.408 -5.227 -7.716 1.00 0.00 H new ATOM 0 HB2 GLU A 49 2.074 -5.228 -9.261 1.00 0.00 H new ATOM 0 HB3 GLU A 49 1.342 -3.657 -9.520 1.00 0.00 H new ATOM 0 HG2 GLU A 49 3.157 -2.641 -8.092 1.00 0.00 H new ATOM 0 HG3 GLU A 49 3.915 -4.219 -8.005 1.00 0.00 H new ATOM 791 N ILE A 50 2.188 -6.026 -6.039 1.00 0.00 N ATOM 792 CA ILE A 50 2.986 -6.405 -4.882 1.00 0.00 C ATOM 793 C ILE A 50 3.889 -7.597 -5.159 1.00 0.00 C ATOM 794 O ILE A 50 3.475 -8.583 -5.769 1.00 0.00 O ATOM 795 CB ILE A 50 2.090 -6.702 -3.658 1.00 0.00 C ATOM 796 CG1 ILE A 50 0.826 -7.490 -4.062 1.00 0.00 C ATOM 797 CG2 ILE A 50 1.723 -5.402 -2.953 1.00 0.00 C ATOM 798 CD1 ILE A 50 -0.254 -6.668 -4.759 1.00 0.00 C ATOM 0 H ILE A 50 1.816 -6.805 -6.582 1.00 0.00 H new ATOM 0 HA ILE A 50 3.624 -5.550 -4.661 1.00 0.00 H new ATOM 0 HB ILE A 50 2.653 -7.328 -2.966 1.00 0.00 H new ATOM 0 HG12 ILE A 50 1.121 -8.307 -4.721 1.00 0.00 H new ATOM 0 HG13 ILE A 50 0.397 -7.941 -3.167 1.00 0.00 H new ATOM 0 HG21 ILE A 50 1.092 -5.621 -2.092 1.00 0.00 H new ATOM 0 HG22 ILE A 50 2.631 -4.900 -2.619 1.00 0.00 H new ATOM 0 HG23 ILE A 50 1.183 -4.754 -3.643 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -1.100 -7.311 -5.002 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -0.585 -5.867 -4.098 1.00 0.00 H new ATOM 0 HD13 ILE A 50 0.151 -6.238 -5.675 1.00 0.00 H new ATOM 810 N GLN A 51 5.133 -7.490 -4.699 1.00 0.00 N ATOM 811 CA GLN A 51 6.117 -8.551 -4.887 1.00 0.00 C ATOM 812 C GLN A 51 6.802 -8.892 -3.567 1.00 0.00 C ATOM 813 O GLN A 51 7.053 -8.011 -2.745 1.00 0.00 O ATOM 814 CB GLN A 51 7.162 -8.131 -5.922 1.00 0.00 C ATOM 815 CG GLN A 51 6.561 -7.619 -7.221 1.00 0.00 C ATOM 816 CD GLN A 51 7.575 -7.553 -8.346 1.00 0.00 C ATOM 817 OE1 GLN A 51 7.658 -8.457 -9.177 1.00 0.00 O ATOM 818 NE2 GLN A 51 8.356 -6.479 -8.376 1.00 0.00 N ATOM 0 H GLN A 51 5.483 -6.677 -4.192 1.00 0.00 H new ATOM 0 HA GLN A 51 5.596 -9.437 -5.248 1.00 0.00 H new ATOM 0 HB2 GLN A 51 7.794 -7.354 -5.493 1.00 0.00 H new ATOM 0 HB3 GLN A 51 7.807 -8.982 -6.141 1.00 0.00 H new ATOM 0 HG2 GLN A 51 5.737 -8.269 -7.517 1.00 0.00 H new ATOM 0 HG3 GLN A 51 6.141 -6.627 -7.057 1.00 0.00 H new ATOM 0 HE21 GLN A 51 8.253 -5.753 -7.667 1.00 0.00 H new ATOM 0 HE22 GLN A 51 9.059 -6.380 -9.108 1.00 0.00 H new ATOM 900 N PRO A 57 5.541 -9.783 0.922 1.00 0.00 N ATOM 901 CA PRO A 57 5.339 -8.912 -0.233 1.00 0.00 C ATOM 902 C PRO A 57 5.081 -7.462 0.159 1.00 0.00 C ATOM 903 O PRO A 57 4.473 -7.188 1.193 1.00 0.00 O ATOM 904 CB PRO A 57 4.089 -9.506 -0.879 1.00 0.00 C ATOM 905 CG PRO A 57 3.290 -10.040 0.265 1.00 0.00 C ATOM 906 CD PRO A 57 4.269 -10.394 1.363 1.00 0.00 C ATOM 0 HA PRO A 57 6.217 -8.877 -0.879 1.00 0.00 H new ATOM 0 HB2 PRO A 57 3.532 -8.750 -1.433 1.00 0.00 H new ATOM 0 HB3 PRO A 57 4.345 -10.295 -1.586 1.00 0.00 H new ATOM 0 HG2 PRO A 57 2.572 -9.298 0.613 1.00 0.00 H new ATOM 0 HG3 PRO A 57 2.719 -10.917 -0.040 1.00 0.00 H new ATOM 0 HD2 PRO A 57 3.949 -9.997 2.326 1.00 0.00 H new ATOM 0 HD3 PRO A 57 4.364 -11.474 1.479 1.00 0.00 H new ATOM 914 N GLN A 58 5.530 -6.533 -0.681 1.00 0.00 N ATOM 915 CA GLN A 58 5.325 -5.118 -0.436 1.00 0.00 C ATOM 916 C GLN A 58 4.765 -4.428 -1.663 1.00 0.00 C ATOM 917 O GLN A 58 5.033 -4.824 -2.804 1.00 0.00 O ATOM 918 CB GLN A 58 6.621 -4.413 -0.043 1.00 0.00 C ATOM 919 CG GLN A 58 6.410 -3.000 0.513 1.00 0.00 C ATOM 920 CD GLN A 58 7.604 -2.097 0.274 1.00 0.00 C ATOM 921 OE1 GLN A 58 8.163 -1.526 1.211 1.00 0.00 O ATOM 922 NE2 GLN A 58 8.002 -1.962 -0.986 1.00 0.00 N ATOM 0 H GLN A 58 6.040 -6.741 -1.540 1.00 0.00 H new ATOM 0 HA GLN A 58 4.616 -5.051 0.389 1.00 0.00 H new ATOM 0 HB2 GLN A 58 7.139 -5.014 0.704 1.00 0.00 H new ATOM 0 HB3 GLN A 58 7.273 -4.357 -0.915 1.00 0.00 H new ATOM 0 HG2 GLN A 58 5.527 -2.559 0.050 1.00 0.00 H new ATOM 0 HG3 GLN A 58 6.213 -3.060 1.583 1.00 0.00 H new ATOM 0 HE21 GLN A 58 7.510 -2.454 -1.732 1.00 0.00 H new ATOM 0 HE22 GLN A 58 8.800 -1.367 -1.208 1.00 0.00 H new ATOM 931 N ALA A 59 4.041 -3.362 -1.405 1.00 0.00 N ATOM 932 CA ALA A 59 3.483 -2.531 -2.425 1.00 0.00 C ATOM 933 C ALA A 59 4.620 -1.798 -3.106 1.00 0.00 C ATOM 934 O ALA A 59 5.552 -1.333 -2.450 1.00 0.00 O ATOM 935 CB ALA A 59 2.545 -1.521 -1.790 1.00 0.00 C ATOM 0 H ALA A 59 3.825 -3.050 -0.458 1.00 0.00 H new ATOM 0 HA ALA A 59 2.930 -3.132 -3.147 1.00 0.00 H new ATOM 0 HB1 ALA A 59 2.117 -0.885 -2.565 1.00 0.00 H new ATOM 0 HB2 ALA A 59 1.745 -2.046 -1.268 1.00 0.00 H new ATOM 0 HB3 ALA A 59 3.099 -0.906 -1.080 1.00 0.00 H new ATOM 941 N ALA A 60 4.540 -1.706 -4.407 1.00 0.00 N ATOM 942 CA ALA A 60 5.558 -1.025 -5.197 1.00 0.00 C ATOM 943 C ALA A 60 4.931 0.130 -5.958 1.00 0.00 C ATOM 944 O ALA A 60 5.512 1.206 -6.099 1.00 0.00 O ATOM 945 CB ALA A 60 6.198 -1.996 -6.161 1.00 0.00 C ATOM 0 H ALA A 60 3.775 -2.096 -4.957 1.00 0.00 H new ATOM 0 HA ALA A 60 6.326 -0.634 -4.530 1.00 0.00 H new ATOM 0 HB1 ALA A 60 6.958 -1.479 -6.748 1.00 0.00 H new ATOM 0 HB2 ALA A 60 6.662 -2.810 -5.604 1.00 0.00 H new ATOM 0 HB3 ALA A 60 5.437 -2.401 -6.829 1.00 0.00 H new ATOM 951 N HIS A 61 3.726 -0.124 -6.429 1.00 0.00 N ATOM 952 CA HIS A 61 2.943 0.828 -7.170 1.00 0.00 C ATOM 953 C HIS A 61 1.579 0.871 -6.536 1.00 0.00 C ATOM 954 O HIS A 61 0.859 -0.112 -6.585 1.00 0.00 O ATOM 955 CB HIS A 61 2.838 0.354 -8.609 1.00 0.00 C ATOM 956 CG HIS A 61 3.915 0.886 -9.501 1.00 0.00 C ATOM 957 ND1 HIS A 61 4.044 2.224 -9.813 1.00 0.00 N ATOM 958 CD2 HIS A 61 4.918 0.251 -10.150 1.00 0.00 C ATOM 959 CE1 HIS A 61 5.081 2.388 -10.616 1.00 0.00 C ATOM 960 NE2 HIS A 61 5.629 1.206 -10.835 1.00 0.00 N ATOM 0 H HIS A 61 3.259 -1.022 -6.301 1.00 0.00 H new ATOM 0 HA HIS A 61 3.395 1.820 -7.158 1.00 0.00 H new ATOM 0 HB2 HIS A 61 2.870 -0.735 -8.626 1.00 0.00 H new ATOM 0 HB3 HIS A 61 1.868 0.650 -9.009 1.00 0.00 H new ATOM 0 HD2 HIS A 61 5.122 -0.809 -10.133 1.00 0.00 H new ATOM 0 HE1 HIS A 61 5.422 3.328 -11.024 1.00 0.00 H new ATOM 0 HE2 HIS A 61 6.447 1.031 -11.418 1.00 0.00 H new ATOM 969 N VAL A 62 1.242 1.974 -5.886 1.00 0.00 N ATOM 970 CA VAL A 62 -0.022 2.068 -5.203 1.00 0.00 C ATOM 971 C VAL A 62 -0.790 3.316 -5.612 1.00 0.00 C ATOM 972 O VAL A 62 -0.223 4.399 -5.762 1.00 0.00 O ATOM 973 CB VAL A 62 0.226 2.043 -3.696 1.00 0.00 C ATOM 974 CG1 VAL A 62 -1.052 2.258 -2.877 1.00 0.00 C ATOM 975 CG2 VAL A 62 0.851 0.716 -3.363 1.00 0.00 C ATOM 0 H VAL A 62 1.827 2.807 -5.822 1.00 0.00 H new ATOM 0 HA VAL A 62 -0.640 1.215 -5.484 1.00 0.00 H new ATOM 0 HB VAL A 62 0.887 2.869 -3.433 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -0.812 2.230 -1.814 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -1.485 3.227 -3.126 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -1.769 1.470 -3.108 1.00 0.00 H new ATOM 0 HG21 VAL A 62 1.043 0.663 -2.291 1.00 0.00 H new ATOM 0 HG22 VAL A 62 0.173 -0.088 -3.651 1.00 0.00 H new ATOM 0 HG23 VAL A 62 1.791 0.610 -3.905 1.00 0.00 H new ATOM 985 N LYS A 63 -2.085 3.144 -5.784 1.00 0.00 N ATOM 986 CA LYS A 63 -2.976 4.226 -6.153 1.00 0.00 C ATOM 987 C LYS A 63 -4.203 4.130 -5.258 1.00 0.00 C ATOM 988 O LYS A 63 -4.190 3.346 -4.316 1.00 0.00 O ATOM 989 CB LYS A 63 -3.341 4.134 -7.634 1.00 0.00 C ATOM 990 CG LYS A 63 -2.129 3.959 -8.547 1.00 0.00 C ATOM 991 CD LYS A 63 -2.414 2.972 -9.667 1.00 0.00 C ATOM 992 CE LYS A 63 -1.491 3.194 -10.855 1.00 0.00 C ATOM 993 NZ LYS A 63 -0.281 2.329 -10.789 1.00 0.00 N ATOM 0 H LYS A 63 -2.552 2.244 -5.671 1.00 0.00 H new ATOM 0 HA LYS A 63 -2.497 5.195 -6.012 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -4.022 3.296 -7.782 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -3.879 5.036 -7.925 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -1.850 4.923 -8.972 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -1.278 3.611 -7.961 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -2.293 1.954 -9.296 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -3.451 3.073 -9.987 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -2.033 2.990 -11.778 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -1.188 4.240 -10.888 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 0.322 2.511 -11.617 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 0.250 2.541 -9.921 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -0.569 1.330 -10.783 1.00 0.00 H new ATOM 1007 N VAL A 64 -5.257 4.903 -5.512 1.00 0.00 N ATOM 1008 CA VAL A 64 -6.438 4.830 -4.644 1.00 0.00 C ATOM 1009 C VAL A 64 -7.711 4.463 -5.394 1.00 0.00 C ATOM 1010 O VAL A 64 -7.935 4.887 -6.528 1.00 0.00 O ATOM 1011 CB VAL A 64 -6.644 6.146 -3.830 1.00 0.00 C ATOM 1012 CG1 VAL A 64 -7.601 7.128 -4.517 1.00 0.00 C ATOM 1013 CG2 VAL A 64 -7.135 5.815 -2.425 1.00 0.00 C ATOM 0 H VAL A 64 -5.323 5.567 -6.284 1.00 0.00 H new ATOM 0 HA VAL A 64 -6.235 4.019 -3.944 1.00 0.00 H new ATOM 0 HB VAL A 64 -5.677 6.645 -3.773 1.00 0.00 H new ATOM 0 HG11 VAL A 64 -7.705 8.024 -3.904 1.00 0.00 H new ATOM 0 HG12 VAL A 64 -7.203 7.401 -5.494 1.00 0.00 H new ATOM 0 HG13 VAL A 64 -8.577 6.658 -4.641 1.00 0.00 H new ATOM 0 HG21 VAL A 64 -7.277 6.738 -1.862 1.00 0.00 H new ATOM 0 HG22 VAL A 64 -8.082 5.279 -2.487 1.00 0.00 H new ATOM 0 HG23 VAL A 64 -6.398 5.191 -1.919 1.00 0.00 H new ATOM 1023 N VAL A 65 -8.553 3.694 -4.716 1.00 0.00 N ATOM 1024 CA VAL A 65 -9.823 3.279 -5.256 1.00 0.00 C ATOM 1025 C VAL A 65 -10.822 3.056 -4.106 1.00 0.00 C ATOM 1026 O VAL A 65 -10.477 3.142 -2.921 1.00 0.00 O ATOM 1027 CB VAL A 65 -9.695 2.016 -6.185 1.00 0.00 C ATOM 1028 CG1 VAL A 65 -8.423 2.075 -7.026 1.00 0.00 C ATOM 1029 CG2 VAL A 65 -9.718 0.693 -5.429 1.00 0.00 C ATOM 0 H VAL A 65 -8.366 3.345 -3.776 1.00 0.00 H new ATOM 0 HA VAL A 65 -10.202 4.075 -5.897 1.00 0.00 H new ATOM 0 HB VAL A 65 -10.576 2.048 -6.825 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -8.363 1.189 -7.657 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -8.442 2.966 -7.653 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -7.554 2.112 -6.369 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -9.625 -0.132 -6.136 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -8.887 0.662 -4.724 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -10.658 0.601 -4.885 1.00 0.00 H new ATOM 1039 N GLU A 66 -12.050 2.773 -4.461 1.00 0.00 N ATOM 1040 CA GLU A 66 -13.096 2.536 -3.467 1.00 0.00 C ATOM 1041 C GLU A 66 -13.939 1.321 -3.844 1.00 0.00 C ATOM 1042 O GLU A 66 -14.031 0.387 -3.020 1.00 0.00 O ATOM 1043 CB GLU A 66 -13.991 3.770 -3.334 1.00 0.00 C ATOM 1044 CG GLU A 66 -13.262 4.994 -2.805 1.00 0.00 C ATOM 1045 CD GLU A 66 -14.198 6.151 -2.519 1.00 0.00 C ATOM 1046 OE1 GLU A 66 -15.374 5.894 -2.186 1.00 0.00 O ATOM 1047 OE2 GLU A 66 -13.756 7.314 -2.626 1.00 0.00 O ATOM 1048 OXT GLU A 66 -14.500 1.316 -4.959 1.00 0.00 O ATOM 0 H GLU A 66 -12.362 2.698 -5.429 1.00 0.00 H new ATOM 0 HA GLU A 66 -12.615 2.339 -2.509 1.00 0.00 H new ATOM 0 HB2 GLU A 66 -14.419 4.005 -4.308 1.00 0.00 H new ATOM 0 HB3 GLU A 66 -14.822 3.536 -2.669 1.00 0.00 H new ATOM 0 HG2 GLU A 66 -12.729 4.729 -1.892 1.00 0.00 H new ATOM 0 HG3 GLU A 66 -12.513 5.308 -3.532 1.00 0.00 H new