USER MOD reduce.3.24.130724 H: found=0, std=0, add=605, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 606 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 26 MET CE :methyl 164:sc= 0 (180deg=-0.243) USER MOD Single : A 27 LYS NZ :NH3+ -136:sc= 0.809 (180deg=0.0351) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot -39:sc= 1.1 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00307) USER MOD Single : A 44 ASN : amide:sc= 0 X(o=0,f=-0.31) USER MOD Single : A 45 SER OG : rot -160:sc= -1.22 USER MOD Single : A 46 SER OG : rot -168:sc= -0.952 USER MOD Single : A 48 GLN : amide:sc= -0.226 X(o=-0.23,f=0) USER MOD Single : A 49 GLN : amide:sc= 0.0199 X(o=0.02,f=-0.21) USER MOD Single : A 51 LYS NZ :NH3+ -154:sc= 0.127 (180deg=-0.629!) USER MOD Single : A 55 SER OG : rot -17:sc= 0.376 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 SER OG : rot 60:sc= 0.0187 USER MOD Single : A 61 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 62 THR OG1 : rot 180:sc= 0 USER MOD Single : A 64 GLN : amide:sc= 0.365 K(o=0.36,f=-5!) USER MOD Single : A 72 LYS NZ :NH3+ 178:sc= 0.79 (180deg=0.775) USER MOD Single : A 75 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 77 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 79 THR OG1 : rot 150:sc= -0.679 USER MOD Single : A 81 SER OG : rot 180:sc= 0 USER MOD Single : A 82 GLN : amide:sc= -0.0615 X(o=-0.062,f=-0.29) USER MOD Single : A 83 HIS : no HD1:sc= -0.793 K(o=-0.79,f=-2.4!) USER MOD Single : A 86 HIS : no HE2:sc= 0.302 K(o=0.3,f=-1) USER MOD Single : A 90 THR OG1 : rot 180:sc= -0.124 USER MOD Single : A 92 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 96 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00588) USER MOD ----------------------------------------------------------------- ATOM 37 N ILE A 25 -11.148 14.725 4.758 1.00 0.00 N ATOM 38 CA ILE A 25 -10.210 13.628 5.010 1.00 0.00 C ATOM 39 C ILE A 25 -9.546 13.237 3.665 1.00 0.00 C ATOM 40 O ILE A 25 -10.146 13.429 2.596 1.00 0.00 O ATOM 41 CB ILE A 25 -10.960 12.416 5.686 1.00 0.00 C ATOM 42 CG1 ILE A 25 -9.960 11.509 6.453 1.00 0.00 C ATOM 43 CG2 ILE A 25 -11.775 11.590 4.662 1.00 0.00 C ATOM 44 CD1 ILE A 25 -10.593 10.423 7.286 1.00 0.00 C ATOM 0 HA ILE A 25 -9.429 13.937 5.705 1.00 0.00 H new ATOM 0 HB ILE A 25 -11.670 12.834 6.400 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -9.286 11.047 5.732 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -9.350 12.136 7.103 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -12.274 10.767 5.173 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -12.521 12.229 4.190 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -11.105 11.191 3.900 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -9.814 9.844 7.782 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -11.244 10.872 8.036 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -11.179 9.766 6.643 1.00 0.00 H new ATOM 56 N MET A 26 -8.321 12.691 3.699 1.00 0.00 N ATOM 57 CA MET A 26 -7.544 12.456 2.466 1.00 0.00 C ATOM 58 C MET A 26 -8.025 11.166 1.792 1.00 0.00 C ATOM 59 O MET A 26 -7.767 10.058 2.285 1.00 0.00 O ATOM 60 CB MET A 26 -6.024 12.394 2.760 1.00 0.00 C ATOM 61 CG MET A 26 -5.431 13.675 3.363 1.00 0.00 C ATOM 62 SD MET A 26 -5.634 15.142 2.308 1.00 0.00 S ATOM 63 CE MET A 26 -7.065 15.967 3.015 1.00 0.00 C ATOM 0 H MET A 26 -7.848 12.405 4.556 1.00 0.00 H new ATOM 0 HA MET A 26 -7.707 13.293 1.788 1.00 0.00 H new ATOM 0 HB2 MET A 26 -5.834 11.566 3.443 1.00 0.00 H new ATOM 0 HB3 MET A 26 -5.498 12.169 1.832 1.00 0.00 H new ATOM 0 HG2 MET A 26 -5.902 13.864 4.327 1.00 0.00 H new ATOM 0 HG3 MET A 26 -4.369 13.519 3.553 1.00 0.00 H new ATOM 0 HE1 MET A 26 -7.111 16.993 2.649 1.00 0.00 H new ATOM 0 HE2 MET A 26 -7.972 15.436 2.724 1.00 0.00 H new ATOM 0 HE3 MET A 26 -6.981 15.973 4.102 1.00 0.00 H new ATOM 73 N LYS A 27 -8.774 11.344 0.690 1.00 0.00 N ATOM 74 CA LYS A 27 -9.314 10.251 -0.115 1.00 0.00 C ATOM 75 C LYS A 27 -8.231 9.761 -1.093 1.00 0.00 C ATOM 76 O LYS A 27 -8.122 10.250 -2.225 1.00 0.00 O ATOM 77 CB LYS A 27 -10.576 10.721 -0.894 1.00 0.00 C ATOM 78 CG LYS A 27 -11.640 11.481 -0.068 1.00 0.00 C ATOM 79 CD LYS A 27 -12.132 10.717 1.181 1.00 0.00 C ATOM 80 CE LYS A 27 -12.680 9.310 0.876 1.00 0.00 C ATOM 81 NZ LYS A 27 -13.732 9.310 -0.171 1.00 0.00 N ATOM 0 H LYS A 27 -9.021 12.267 0.334 1.00 0.00 H new ATOM 0 HA LYS A 27 -9.608 9.431 0.540 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -10.254 11.364 -1.713 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -11.049 9.847 -1.341 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -11.225 12.439 0.245 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -12.495 11.698 -0.708 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -11.308 10.630 1.889 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -12.912 11.302 1.669 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -11.859 8.668 0.558 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -13.086 8.878 1.791 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -14.515 8.692 0.123 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -14.087 10.278 -0.306 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -13.332 8.960 -1.065 1.00 0.00 H new ATOM 95 N VAL A 28 -7.420 8.810 -0.631 1.00 0.00 N ATOM 96 CA VAL A 28 -6.247 8.333 -1.367 1.00 0.00 C ATOM 97 C VAL A 28 -6.569 7.014 -2.069 1.00 0.00 C ATOM 98 O VAL A 28 -6.774 5.989 -1.410 1.00 0.00 O ATOM 99 CB VAL A 28 -5.027 8.126 -0.407 1.00 0.00 C ATOM 100 CG1 VAL A 28 -3.724 7.875 -1.199 1.00 0.00 C ATOM 101 CG2 VAL A 28 -4.880 9.308 0.571 1.00 0.00 C ATOM 0 H VAL A 28 -7.557 8.346 0.267 1.00 0.00 H new ATOM 0 HA VAL A 28 -5.985 9.089 -2.108 1.00 0.00 H new ATOM 0 HB VAL A 28 -5.220 7.233 0.188 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -2.897 7.735 -0.503 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -3.837 6.981 -1.812 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -3.518 8.731 -1.841 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -4.025 9.135 1.224 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -4.727 10.229 0.008 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -5.784 9.397 1.173 1.00 0.00 H new ATOM 111 N THR A 29 -6.600 7.047 -3.401 1.00 0.00 N ATOM 112 CA THR A 29 -6.834 5.862 -4.219 1.00 0.00 C ATOM 113 C THR A 29 -5.508 5.103 -4.386 1.00 0.00 C ATOM 114 O THR A 29 -4.445 5.704 -4.469 1.00 0.00 O ATOM 115 CB THR A 29 -7.434 6.260 -5.604 1.00 0.00 C ATOM 116 OG1 THR A 29 -8.582 7.102 -5.402 1.00 0.00 O ATOM 117 CG2 THR A 29 -7.857 5.028 -6.422 1.00 0.00 C ATOM 0 H THR A 29 -6.463 7.900 -3.943 1.00 0.00 H new ATOM 0 HA THR A 29 -7.557 5.213 -3.726 1.00 0.00 H new ATOM 0 HB THR A 29 -6.660 6.788 -6.161 1.00 0.00 H new ATOM 0 HG1 THR A 29 -8.959 7.354 -6.270 1.00 0.00 H new ATOM 0 HG21 THR A 29 -8.269 5.350 -7.378 1.00 0.00 H new ATOM 0 HG22 THR A 29 -6.989 4.392 -6.597 1.00 0.00 H new ATOM 0 HG23 THR A 29 -8.613 4.468 -5.872 1.00 0.00 H new ATOM 125 N VAL A 30 -5.573 3.775 -4.312 1.00 0.00 N ATOM 126 CA VAL A 30 -4.399 2.897 -4.400 1.00 0.00 C ATOM 127 C VAL A 30 -4.629 1.869 -5.504 1.00 0.00 C ATOM 128 O VAL A 30 -5.536 1.041 -5.398 1.00 0.00 O ATOM 129 CB VAL A 30 -4.145 2.176 -3.028 1.00 0.00 C ATOM 130 CG1 VAL A 30 -2.976 1.178 -3.102 1.00 0.00 C ATOM 131 CG2 VAL A 30 -3.909 3.209 -1.914 1.00 0.00 C ATOM 0 H VAL A 30 -6.450 3.269 -4.188 1.00 0.00 H new ATOM 0 HA VAL A 30 -3.518 3.495 -4.635 1.00 0.00 H new ATOM 0 HB VAL A 30 -5.041 1.601 -2.793 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.839 0.705 -2.130 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -3.196 0.415 -3.849 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -2.064 1.706 -3.380 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -3.735 2.693 -0.970 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -3.039 3.818 -2.161 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -4.786 3.850 -1.820 1.00 0.00 H new ATOM 141 N LYS A 31 -3.794 1.923 -6.553 1.00 0.00 N ATOM 142 CA LYS A 31 -3.893 1.036 -7.718 1.00 0.00 C ATOM 143 C LYS A 31 -2.929 -0.141 -7.509 1.00 0.00 C ATOM 144 O LYS A 31 -1.769 0.046 -7.126 1.00 0.00 O ATOM 145 CB LYS A 31 -3.570 1.838 -9.024 1.00 0.00 C ATOM 146 CG LYS A 31 -3.926 1.130 -10.369 1.00 0.00 C ATOM 147 CD LYS A 31 -2.896 0.062 -10.818 1.00 0.00 C ATOM 148 CE LYS A 31 -3.331 -0.700 -12.079 1.00 0.00 C ATOM 149 NZ LYS A 31 -3.385 0.162 -13.279 1.00 0.00 N ATOM 0 H LYS A 31 -3.025 2.590 -6.615 1.00 0.00 H new ATOM 0 HA LYS A 31 -4.904 0.643 -7.826 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -4.103 2.788 -8.984 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -2.505 2.070 -9.030 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -4.903 0.657 -10.270 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -4.015 1.884 -11.151 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -1.938 0.546 -11.005 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -2.741 -0.649 -10.006 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -2.638 -1.522 -12.259 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -4.313 -1.142 -11.910 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -3.684 -0.403 -14.099 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -4.066 0.932 -13.123 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -2.443 0.564 -13.460 1.00 0.00 H new ATOM 163 N THR A 32 -3.441 -1.351 -7.755 1.00 0.00 N ATOM 164 CA THR A 32 -2.721 -2.617 -7.566 1.00 0.00 C ATOM 165 C THR A 32 -2.803 -3.439 -8.872 1.00 0.00 C ATOM 166 O THR A 32 -3.634 -3.122 -9.738 1.00 0.00 O ATOM 167 CB THR A 32 -3.363 -3.421 -6.385 1.00 0.00 C ATOM 168 OG1 THR A 32 -4.710 -3.799 -6.712 1.00 0.00 O ATOM 169 CG2 THR A 32 -3.379 -2.606 -5.096 1.00 0.00 C ATOM 0 H THR A 32 -4.392 -1.482 -8.100 1.00 0.00 H new ATOM 0 HA THR A 32 -1.677 -2.416 -7.325 1.00 0.00 H new ATOM 0 HB THR A 32 -2.753 -4.311 -6.230 1.00 0.00 H new ATOM 0 HG1 THR A 32 -5.150 -3.063 -7.186 1.00 0.00 H new ATOM 0 HG21 THR A 32 -3.831 -3.195 -4.298 1.00 0.00 H new ATOM 0 HG22 THR A 32 -2.358 -2.343 -4.819 1.00 0.00 H new ATOM 0 HG23 THR A 32 -3.959 -1.696 -5.248 1.00 0.00 H new ATOM 177 N PRO A 33 -1.966 -4.517 -9.054 1.00 0.00 N ATOM 178 CA PRO A 33 -2.037 -5.377 -10.272 1.00 0.00 C ATOM 179 C PRO A 33 -3.276 -6.323 -10.312 1.00 0.00 C ATOM 180 O PRO A 33 -3.296 -7.278 -11.096 1.00 0.00 O ATOM 181 CB PRO A 33 -0.705 -6.168 -10.212 1.00 0.00 C ATOM 182 CG PRO A 33 -0.381 -6.257 -8.751 1.00 0.00 C ATOM 183 CD PRO A 33 -0.862 -4.959 -8.140 1.00 0.00 C ATOM 0 HA PRO A 33 -2.160 -4.785 -11.179 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -0.812 -7.158 -10.655 1.00 0.00 H new ATOM 0 HB3 PRO A 33 0.085 -5.656 -10.762 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -0.877 -7.112 -8.292 1.00 0.00 H new ATOM 0 HG3 PRO A 33 0.690 -6.389 -8.596 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -1.221 -5.106 -7.121 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -0.063 -4.220 -8.092 1.00 0.00 H new ATOM 191 N LYS A 34 -4.309 -6.045 -9.483 1.00 0.00 N ATOM 192 CA LYS A 34 -5.580 -6.806 -9.482 1.00 0.00 C ATOM 193 C LYS A 34 -6.807 -5.874 -9.468 1.00 0.00 C ATOM 194 O LYS A 34 -7.839 -6.207 -10.066 1.00 0.00 O ATOM 195 CB LYS A 34 -5.661 -7.844 -8.307 1.00 0.00 C ATOM 196 CG LYS A 34 -5.407 -7.321 -6.863 1.00 0.00 C ATOM 197 CD LYS A 34 -3.904 -7.092 -6.519 1.00 0.00 C ATOM 198 CE LYS A 34 -3.015 -8.336 -6.763 1.00 0.00 C ATOM 199 NZ LYS A 34 -3.445 -9.524 -5.987 1.00 0.00 N ATOM 0 H LYS A 34 -4.285 -5.289 -8.798 1.00 0.00 H new ATOM 0 HA LYS A 34 -5.592 -7.370 -10.415 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -6.651 -8.300 -8.330 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -4.940 -8.636 -8.509 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -5.945 -6.383 -6.729 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -5.826 -8.033 -6.152 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -3.526 -6.263 -7.117 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -3.820 -6.796 -5.473 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -3.027 -8.580 -7.825 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -1.984 -8.094 -6.503 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -2.811 -10.322 -6.194 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -3.408 -9.307 -4.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -4.418 -9.778 -6.251 1.00 0.00 H new ATOM 213 N GLU A 35 -6.692 -4.698 -8.815 1.00 0.00 N ATOM 214 CA GLU A 35 -7.853 -3.797 -8.572 1.00 0.00 C ATOM 215 C GLU A 35 -7.387 -2.417 -8.062 1.00 0.00 C ATOM 216 O GLU A 35 -6.237 -2.034 -8.272 1.00 0.00 O ATOM 217 CB GLU A 35 -8.808 -4.471 -7.549 1.00 0.00 C ATOM 218 CG GLU A 35 -8.169 -4.731 -6.171 1.00 0.00 C ATOM 219 CD GLU A 35 -9.049 -5.576 -5.250 1.00 0.00 C ATOM 220 OE1 GLU A 35 -10.212 -5.198 -5.021 1.00 0.00 O ATOM 221 OE2 GLU A 35 -8.595 -6.632 -4.775 1.00 0.00 O ATOM 0 H GLU A 35 -5.810 -4.345 -8.444 1.00 0.00 H new ATOM 0 HA GLU A 35 -8.383 -3.633 -9.510 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -9.687 -3.839 -7.417 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -9.155 -5.418 -7.961 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -7.212 -5.234 -6.310 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -7.960 -3.776 -5.688 1.00 0.00 H new ATOM 228 N LYS A 36 -8.305 -1.652 -7.444 1.00 0.00 N ATOM 229 CA LYS A 36 -7.963 -0.439 -6.682 1.00 0.00 C ATOM 230 C LYS A 36 -8.964 -0.216 -5.533 1.00 0.00 C ATOM 231 O LYS A 36 -10.073 -0.763 -5.550 1.00 0.00 O ATOM 232 CB LYS A 36 -7.892 0.820 -7.599 1.00 0.00 C ATOM 233 CG LYS A 36 -9.210 1.198 -8.309 1.00 0.00 C ATOM 234 CD LYS A 36 -9.117 2.550 -9.068 1.00 0.00 C ATOM 235 CE LYS A 36 -8.061 2.553 -10.194 1.00 0.00 C ATOM 236 NZ LYS A 36 -8.394 1.602 -11.280 1.00 0.00 N ATOM 0 H LYS A 36 -9.304 -1.858 -7.459 1.00 0.00 H new ATOM 0 HA LYS A 36 -6.971 -0.591 -6.256 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -7.567 1.669 -6.997 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -7.126 0.654 -8.356 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -9.478 0.409 -9.012 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -10.011 1.254 -7.572 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -10.092 2.786 -9.495 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -8.880 3.341 -8.357 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -7.977 3.558 -10.607 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -7.087 2.298 -9.776 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -7.665 1.652 -12.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -8.432 0.636 -10.896 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -9.319 1.850 -11.687 1.00 0.00 H new ATOM 250 N GLU A 37 -8.543 0.582 -4.536 1.00 0.00 N ATOM 251 CA GLU A 37 -9.394 1.015 -3.409 1.00 0.00 C ATOM 252 C GLU A 37 -8.946 2.405 -2.937 1.00 0.00 C ATOM 253 O GLU A 37 -7.745 2.665 -2.801 1.00 0.00 O ATOM 254 CB GLU A 37 -9.332 0.005 -2.221 1.00 0.00 C ATOM 255 CG GLU A 37 -10.093 0.442 -0.934 1.00 0.00 C ATOM 256 CD GLU A 37 -11.617 0.626 -1.116 1.00 0.00 C ATOM 257 OE1 GLU A 37 -12.376 -0.338 -0.921 1.00 0.00 O ATOM 258 OE2 GLU A 37 -12.072 1.740 -1.437 1.00 0.00 O ATOM 0 H GLU A 37 -7.593 0.949 -4.488 1.00 0.00 H new ATOM 0 HA GLU A 37 -10.426 1.054 -3.757 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -9.737 -0.950 -2.556 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -8.286 -0.165 -1.965 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -9.921 -0.302 -0.156 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -9.667 1.380 -0.578 1.00 0.00 H new ATOM 265 N GLU A 38 -9.928 3.278 -2.670 1.00 0.00 N ATOM 266 CA GLU A 38 -9.703 4.622 -2.144 1.00 0.00 C ATOM 267 C GLU A 38 -9.920 4.603 -0.624 1.00 0.00 C ATOM 268 O GLU A 38 -11.043 4.406 -0.150 1.00 0.00 O ATOM 269 CB GLU A 38 -10.651 5.627 -2.838 1.00 0.00 C ATOM 270 CG GLU A 38 -10.484 7.085 -2.372 1.00 0.00 C ATOM 271 CD GLU A 38 -11.406 8.063 -3.110 1.00 0.00 C ATOM 272 OE1 GLU A 38 -12.556 8.268 -2.658 1.00 0.00 O ATOM 273 OE2 GLU A 38 -10.992 8.641 -4.139 1.00 0.00 O ATOM 0 H GLU A 38 -10.914 3.062 -2.817 1.00 0.00 H new ATOM 0 HA GLU A 38 -8.680 4.940 -2.348 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -10.485 5.581 -3.914 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -11.681 5.318 -2.661 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -10.685 7.143 -1.302 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -9.448 7.391 -2.519 1.00 0.00 H new ATOM 280 N PHE A 39 -8.830 4.764 0.125 1.00 0.00 N ATOM 281 CA PHE A 39 -8.848 4.833 1.592 1.00 0.00 C ATOM 282 C PHE A 39 -9.078 6.283 2.047 1.00 0.00 C ATOM 283 O PHE A 39 -8.919 7.217 1.260 1.00 0.00 O ATOM 284 CB PHE A 39 -7.516 4.284 2.158 1.00 0.00 C ATOM 285 CG PHE A 39 -7.242 2.851 1.711 1.00 0.00 C ATOM 286 CD1 PHE A 39 -7.811 1.771 2.382 1.00 0.00 C ATOM 287 CD2 PHE A 39 -6.441 2.588 0.602 1.00 0.00 C ATOM 288 CE1 PHE A 39 -7.590 0.476 1.959 1.00 0.00 C ATOM 289 CE2 PHE A 39 -6.226 1.294 0.177 1.00 0.00 C ATOM 290 CZ PHE A 39 -6.793 0.237 0.858 1.00 0.00 C ATOM 0 H PHE A 39 -7.895 4.852 -0.272 1.00 0.00 H new ATOM 0 HA PHE A 39 -9.665 4.221 1.973 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -6.696 4.925 1.836 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -7.543 4.323 3.247 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -8.434 1.950 3.246 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -5.983 3.408 0.069 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -8.041 -0.350 2.489 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -5.612 1.108 -0.692 1.00 0.00 H new ATOM 0 HZ PHE A 39 -6.613 -0.776 0.530 1.00 0.00 H new ATOM 300 N ALA A 40 -9.466 6.456 3.314 1.00 0.00 N ATOM 301 CA ALA A 40 -9.667 7.777 3.926 1.00 0.00 C ATOM 302 C ALA A 40 -8.776 7.878 5.168 1.00 0.00 C ATOM 303 O ALA A 40 -8.967 7.132 6.136 1.00 0.00 O ATOM 304 CB ALA A 40 -11.147 7.984 4.271 1.00 0.00 C ATOM 0 H ALA A 40 -9.651 5.680 3.950 1.00 0.00 H new ATOM 0 HA ALA A 40 -9.389 8.565 3.227 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -11.281 8.966 4.724 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -11.745 7.918 3.362 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -11.468 7.214 4.973 1.00 0.00 H new ATOM 310 N VAL A 41 -7.790 8.783 5.117 1.00 0.00 N ATOM 311 CA VAL A 41 -6.776 8.953 6.175 1.00 0.00 C ATOM 312 C VAL A 41 -6.694 10.437 6.577 1.00 0.00 C ATOM 313 O VAL A 41 -6.687 11.303 5.701 1.00 0.00 O ATOM 314 CB VAL A 41 -5.367 8.399 5.728 1.00 0.00 C ATOM 315 CG1 VAL A 41 -5.407 6.860 5.563 1.00 0.00 C ATOM 316 CG2 VAL A 41 -4.857 9.075 4.425 1.00 0.00 C ATOM 0 H VAL A 41 -7.669 9.426 4.334 1.00 0.00 H new ATOM 0 HA VAL A 41 -7.080 8.368 7.043 1.00 0.00 H new ATOM 0 HB VAL A 41 -4.661 8.648 6.520 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -4.425 6.501 5.255 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -5.680 6.399 6.512 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -6.145 6.594 4.806 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -3.885 8.662 4.157 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -5.565 8.889 3.618 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -4.763 10.149 4.585 1.00 0.00 H new ATOM 326 N PRO A 42 -6.677 10.763 7.909 1.00 0.00 N ATOM 327 CA PRO A 42 -6.828 12.159 8.414 1.00 0.00 C ATOM 328 C PRO A 42 -5.536 13.017 8.326 1.00 0.00 C ATOM 329 O PRO A 42 -5.100 13.582 9.324 1.00 0.00 O ATOM 330 CB PRO A 42 -7.287 11.911 9.874 1.00 0.00 C ATOM 331 CG PRO A 42 -6.580 10.654 10.277 1.00 0.00 C ATOM 332 CD PRO A 42 -6.539 9.791 9.034 1.00 0.00 C ATOM 0 HA PRO A 42 -7.522 12.751 7.818 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -7.017 12.744 10.523 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -8.369 11.796 9.936 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -5.574 10.869 10.638 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -7.108 10.150 11.086 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -5.605 9.234 8.967 1.00 0.00 H new ATOM 0 HD3 PRO A 42 -7.347 9.060 9.030 1.00 0.00 H new ATOM 340 N GLU A 43 -4.950 13.095 7.103 1.00 0.00 N ATOM 341 CA GLU A 43 -3.791 13.961 6.711 1.00 0.00 C ATOM 342 C GLU A 43 -2.561 13.878 7.643 1.00 0.00 C ATOM 343 O GLU A 43 -1.630 14.670 7.510 1.00 0.00 O ATOM 344 CB GLU A 43 -4.245 15.449 6.428 1.00 0.00 C ATOM 345 CG GLU A 43 -4.871 16.256 7.602 1.00 0.00 C ATOM 346 CD GLU A 43 -3.858 16.799 8.629 1.00 0.00 C ATOM 347 OE1 GLU A 43 -3.177 17.800 8.326 1.00 0.00 O ATOM 348 OE2 GLU A 43 -3.747 16.239 9.745 1.00 0.00 O ATOM 0 H GLU A 43 -5.284 12.531 6.321 1.00 0.00 H new ATOM 0 HA GLU A 43 -3.430 13.538 5.774 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -3.376 16.001 6.069 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -4.969 15.428 5.613 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -5.432 17.094 7.189 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -5.586 15.618 8.121 1.00 0.00 H new ATOM 355 N ASN A 44 -2.535 12.883 8.534 1.00 0.00 N ATOM 356 CA ASN A 44 -1.447 12.689 9.498 1.00 0.00 C ATOM 357 C ASN A 44 -0.907 11.262 9.368 1.00 0.00 C ATOM 358 O ASN A 44 0.278 11.026 9.623 1.00 0.00 O ATOM 359 CB ASN A 44 -1.959 12.967 10.936 1.00 0.00 C ATOM 360 CG ASN A 44 -0.870 12.892 12.021 1.00 0.00 C ATOM 361 OD1 ASN A 44 0.300 13.200 11.782 1.00 0.00 O ATOM 362 ND2 ASN A 44 -1.251 12.497 13.231 1.00 0.00 N ATOM 0 H ASN A 44 -3.274 12.184 8.608 1.00 0.00 H new ATOM 0 HA ASN A 44 -0.637 13.388 9.290 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -2.414 13.957 10.962 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -2.744 12.249 11.175 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -0.569 12.443 13.988 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -2.225 12.248 13.403 1.00 0.00 H new ATOM 369 N SER A 45 -1.788 10.316 8.947 1.00 0.00 N ATOM 370 CA SER A 45 -1.409 8.919 8.718 1.00 0.00 C ATOM 371 C SER A 45 -0.267 8.820 7.688 1.00 0.00 C ATOM 372 O SER A 45 -0.406 9.272 6.548 1.00 0.00 O ATOM 373 CB SER A 45 -2.626 8.112 8.233 1.00 0.00 C ATOM 374 OG SER A 45 -3.685 8.185 9.171 1.00 0.00 O ATOM 0 H SER A 45 -2.772 10.511 8.761 1.00 0.00 H new ATOM 0 HA SER A 45 -1.057 8.503 9.662 1.00 0.00 H new ATOM 0 HB2 SER A 45 -2.961 8.495 7.269 1.00 0.00 H new ATOM 0 HB3 SER A 45 -2.340 7.071 8.081 1.00 0.00 H new ATOM 0 HG SER A 45 -4.306 7.442 9.021 1.00 0.00 H new ATOM 380 N SER A 46 0.866 8.273 8.133 1.00 0.00 N ATOM 381 CA SER A 46 2.039 8.020 7.294 1.00 0.00 C ATOM 382 C SER A 46 1.839 6.749 6.460 1.00 0.00 C ATOM 383 O SER A 46 0.835 6.053 6.623 1.00 0.00 O ATOM 384 CB SER A 46 3.272 7.872 8.206 1.00 0.00 C ATOM 385 OG SER A 46 3.090 6.833 9.153 1.00 0.00 O ATOM 0 H SER A 46 0.996 7.988 9.104 1.00 0.00 H new ATOM 0 HA SER A 46 2.184 8.853 6.606 1.00 0.00 H new ATOM 0 HB2 SER A 46 4.153 7.664 7.599 1.00 0.00 H new ATOM 0 HB3 SER A 46 3.458 8.812 8.725 1.00 0.00 H new ATOM 0 HG SER A 46 3.794 6.883 9.833 1.00 0.00 H new ATOM 391 N VAL A 47 2.817 6.439 5.585 1.00 0.00 N ATOM 392 CA VAL A 47 2.843 5.162 4.844 1.00 0.00 C ATOM 393 C VAL A 47 2.924 3.979 5.840 1.00 0.00 C ATOM 394 O VAL A 47 2.367 2.913 5.581 1.00 0.00 O ATOM 395 CB VAL A 47 4.034 5.133 3.814 1.00 0.00 C ATOM 396 CG1 VAL A 47 4.186 3.751 3.124 1.00 0.00 C ATOM 397 CG2 VAL A 47 3.865 6.261 2.762 1.00 0.00 C ATOM 0 H VAL A 47 3.601 7.057 5.374 1.00 0.00 H new ATOM 0 HA VAL A 47 1.921 5.066 4.271 1.00 0.00 H new ATOM 0 HB VAL A 47 4.952 5.307 4.375 1.00 0.00 H new ATOM 0 HG11 VAL A 47 5.021 3.784 2.424 1.00 0.00 H new ATOM 0 HG12 VAL A 47 4.375 2.987 3.878 1.00 0.00 H new ATOM 0 HG13 VAL A 47 3.270 3.511 2.585 1.00 0.00 H new ATOM 0 HG21 VAL A 47 4.696 6.228 2.057 1.00 0.00 H new ATOM 0 HG22 VAL A 47 2.927 6.120 2.225 1.00 0.00 H new ATOM 0 HG23 VAL A 47 3.853 7.228 3.264 1.00 0.00 H new ATOM 407 N GLN A 48 3.559 4.238 7.009 1.00 0.00 N ATOM 408 CA GLN A 48 3.685 3.281 8.128 1.00 0.00 C ATOM 409 C GLN A 48 2.306 2.803 8.652 1.00 0.00 C ATOM 410 O GLN A 48 2.163 1.652 9.062 1.00 0.00 O ATOM 411 CB GLN A 48 4.514 3.926 9.275 1.00 0.00 C ATOM 412 CG GLN A 48 4.739 3.035 10.515 1.00 0.00 C ATOM 413 CD GLN A 48 5.696 3.625 11.564 1.00 0.00 C ATOM 414 OE1 GLN A 48 6.396 2.886 12.254 1.00 0.00 O ATOM 415 NE2 GLN A 48 5.712 4.943 11.720 1.00 0.00 N ATOM 0 H GLN A 48 4.005 5.135 7.201 1.00 0.00 H new ATOM 0 HA GLN A 48 4.203 2.397 7.755 1.00 0.00 H new ATOM 0 HB2 GLN A 48 5.486 4.217 8.877 1.00 0.00 H new ATOM 0 HB3 GLN A 48 4.012 4.840 9.592 1.00 0.00 H new ATOM 0 HG2 GLN A 48 3.776 2.844 10.988 1.00 0.00 H new ATOM 0 HG3 GLN A 48 5.130 2.072 10.187 1.00 0.00 H new ATOM 0 HE21 GLN A 48 5.121 5.533 11.134 1.00 0.00 H new ATOM 0 HE22 GLN A 48 6.315 5.366 12.426 1.00 0.00 H new ATOM 424 N GLN A 49 1.300 3.691 8.639 1.00 0.00 N ATOM 425 CA GLN A 49 -0.087 3.332 9.040 1.00 0.00 C ATOM 426 C GLN A 49 -0.964 3.026 7.808 1.00 0.00 C ATOM 427 O GLN A 49 -1.968 2.312 7.900 1.00 0.00 O ATOM 428 CB GLN A 49 -0.712 4.466 9.901 1.00 0.00 C ATOM 429 CG GLN A 49 -2.167 4.203 10.375 1.00 0.00 C ATOM 430 CD GLN A 49 -2.338 2.888 11.158 1.00 0.00 C ATOM 431 OE1 GLN A 49 -1.442 2.451 11.877 1.00 0.00 O ATOM 432 NE2 GLN A 49 -3.475 2.233 11.000 1.00 0.00 N ATOM 0 H GLN A 49 1.412 4.665 8.357 1.00 0.00 H new ATOM 0 HA GLN A 49 -0.042 2.426 9.644 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -0.083 4.625 10.777 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -0.695 5.391 9.324 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -2.490 5.033 11.003 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -2.825 4.186 9.506 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -4.204 2.615 10.398 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -3.623 1.345 11.480 1.00 0.00 H new ATOM 441 N PHE A 50 -0.556 3.542 6.651 1.00 0.00 N ATOM 442 CA PHE A 50 -1.369 3.489 5.428 1.00 0.00 C ATOM 443 C PHE A 50 -1.408 2.064 4.838 1.00 0.00 C ATOM 444 O PHE A 50 -2.467 1.594 4.413 1.00 0.00 O ATOM 445 CB PHE A 50 -0.841 4.510 4.397 1.00 0.00 C ATOM 446 CG PHE A 50 -1.781 4.733 3.218 1.00 0.00 C ATOM 447 CD1 PHE A 50 -2.872 5.593 3.328 1.00 0.00 C ATOM 448 CD2 PHE A 50 -1.589 4.072 2.016 1.00 0.00 C ATOM 449 CE1 PHE A 50 -3.730 5.789 2.270 1.00 0.00 C ATOM 450 CE2 PHE A 50 -2.442 4.265 0.965 1.00 0.00 C ATOM 451 CZ PHE A 50 -3.517 5.120 1.089 1.00 0.00 C ATOM 0 H PHE A 50 0.343 4.008 6.530 1.00 0.00 H new ATOM 0 HA PHE A 50 -2.394 3.756 5.685 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -0.669 5.463 4.898 1.00 0.00 H new ATOM 0 HB3 PHE A 50 0.124 4.168 4.022 1.00 0.00 H new ATOM 0 HD1 PHE A 50 -3.047 6.114 4.258 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -0.754 3.395 1.908 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -4.566 6.465 2.368 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -2.273 3.745 0.033 1.00 0.00 H new ATOM 0 HZ PHE A 50 -4.191 5.264 0.258 1.00 0.00 H new ATOM 461 N LYS A 51 -0.244 1.384 4.824 1.00 0.00 N ATOM 462 CA LYS A 51 -0.133 0.004 4.294 1.00 0.00 C ATOM 463 C LYS A 51 -0.818 -1.022 5.235 1.00 0.00 C ATOM 464 O LYS A 51 -1.106 -2.151 4.831 1.00 0.00 O ATOM 465 CB LYS A 51 1.348 -0.359 3.944 1.00 0.00 C ATOM 466 CG LYS A 51 2.238 -1.001 5.044 1.00 0.00 C ATOM 467 CD LYS A 51 2.388 -0.147 6.323 1.00 0.00 C ATOM 468 CE LYS A 51 3.612 -0.534 7.176 1.00 0.00 C ATOM 469 NZ LYS A 51 3.658 -1.974 7.524 1.00 0.00 N ATOM 0 H LYS A 51 0.635 1.766 5.173 1.00 0.00 H new ATOM 0 HA LYS A 51 -0.680 -0.044 3.353 1.00 0.00 H new ATOM 0 HB2 LYS A 51 1.329 -1.041 3.094 1.00 0.00 H new ATOM 0 HB3 LYS A 51 1.842 0.553 3.610 1.00 0.00 H new ATOM 0 HG2 LYS A 51 1.817 -1.969 5.316 1.00 0.00 H new ATOM 0 HG3 LYS A 51 3.228 -1.189 4.629 1.00 0.00 H new ATOM 0 HD2 LYS A 51 2.467 0.903 6.043 1.00 0.00 H new ATOM 0 HD3 LYS A 51 1.486 -0.249 6.927 1.00 0.00 H new ATOM 0 HE2 LYS A 51 4.520 -0.270 6.635 1.00 0.00 H new ATOM 0 HE3 LYS A 51 3.606 0.054 8.094 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 4.195 -2.101 8.405 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 2.690 -2.331 7.654 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 4.121 -2.502 6.757 1.00 0.00 H new ATOM 483 N GLU A 52 -1.071 -0.596 6.486 1.00 0.00 N ATOM 484 CA GLU A 52 -1.872 -1.359 7.465 1.00 0.00 C ATOM 485 C GLU A 52 -3.351 -1.388 7.014 1.00 0.00 C ATOM 486 O GLU A 52 -3.995 -2.446 7.009 1.00 0.00 O ATOM 487 CB GLU A 52 -1.760 -0.698 8.861 1.00 0.00 C ATOM 488 CG GLU A 52 -0.319 -0.444 9.334 1.00 0.00 C ATOM 489 CD GLU A 52 0.401 -1.699 9.838 1.00 0.00 C ATOM 490 OE1 GLU A 52 0.200 -2.085 11.002 1.00 0.00 O ATOM 491 OE2 GLU A 52 1.188 -2.293 9.087 1.00 0.00 O ATOM 0 H GLU A 52 -0.724 0.292 6.850 1.00 0.00 H new ATOM 0 HA GLU A 52 -1.495 -2.380 7.523 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -2.295 0.251 8.843 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -2.262 -1.333 9.591 1.00 0.00 H new ATOM 0 HG2 GLU A 52 0.253 -0.015 8.511 1.00 0.00 H new ATOM 0 HG3 GLU A 52 -0.335 0.299 10.132 1.00 0.00 H new ATOM 498 N GLU A 53 -3.847 -0.194 6.614 1.00 0.00 N ATOM 499 CA GLU A 53 -5.219 0.005 6.080 1.00 0.00 C ATOM 500 C GLU A 53 -5.419 -0.793 4.782 1.00 0.00 C ATOM 501 O GLU A 53 -6.513 -1.302 4.506 1.00 0.00 O ATOM 502 CB GLU A 53 -5.486 1.516 5.821 1.00 0.00 C ATOM 503 CG GLU A 53 -5.373 2.414 7.068 1.00 0.00 C ATOM 504 CD GLU A 53 -6.310 1.978 8.204 1.00 0.00 C ATOM 505 OE1 GLU A 53 -7.544 2.120 8.052 1.00 0.00 O ATOM 506 OE2 GLU A 53 -5.825 1.490 9.244 1.00 0.00 O ATOM 0 H GLU A 53 -3.303 0.668 6.652 1.00 0.00 H new ATOM 0 HA GLU A 53 -5.929 -0.358 6.824 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -4.781 1.872 5.069 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -6.485 1.627 5.400 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -4.344 2.401 7.427 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -5.601 3.443 6.790 1.00 0.00 H new ATOM 513 N ILE A 54 -4.340 -0.868 3.996 1.00 0.00 N ATOM 514 CA ILE A 54 -4.286 -1.654 2.766 1.00 0.00 C ATOM 515 C ILE A 54 -4.419 -3.162 3.060 1.00 0.00 C ATOM 516 O ILE A 54 -5.305 -3.822 2.521 1.00 0.00 O ATOM 517 CB ILE A 54 -2.935 -1.374 2.012 1.00 0.00 C ATOM 518 CG1 ILE A 54 -2.916 0.074 1.411 1.00 0.00 C ATOM 519 CG2 ILE A 54 -2.649 -2.441 0.933 1.00 0.00 C ATOM 520 CD1 ILE A 54 -1.613 0.475 0.740 1.00 0.00 C ATOM 0 H ILE A 54 -3.470 -0.377 4.202 1.00 0.00 H new ATOM 0 HA ILE A 54 -5.124 -1.356 2.136 1.00 0.00 H new ATOM 0 HB ILE A 54 -2.130 -1.440 2.744 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -3.723 0.159 0.683 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -3.130 0.785 2.209 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -1.707 -2.212 0.435 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -2.582 -3.423 1.401 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -3.456 -2.443 0.200 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -1.699 1.492 0.357 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -0.801 0.428 1.465 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -1.403 -0.207 -0.084 1.00 0.00 H new ATOM 532 N SER A 55 -3.551 -3.672 3.948 1.00 0.00 N ATOM 533 CA SER A 55 -3.370 -5.123 4.157 1.00 0.00 C ATOM 534 C SER A 55 -4.640 -5.787 4.717 1.00 0.00 C ATOM 535 O SER A 55 -4.936 -6.937 4.388 1.00 0.00 O ATOM 536 CB SER A 55 -2.154 -5.369 5.069 1.00 0.00 C ATOM 537 OG SER A 55 -2.313 -4.748 6.331 1.00 0.00 O ATOM 0 H SER A 55 -2.955 -3.095 4.541 1.00 0.00 H new ATOM 0 HA SER A 55 -3.182 -5.588 3.189 1.00 0.00 H new ATOM 0 HB2 SER A 55 -2.013 -6.441 5.206 1.00 0.00 H new ATOM 0 HB3 SER A 55 -1.254 -4.988 4.586 1.00 0.00 H new ATOM 0 HG SER A 55 -3.022 -4.073 6.277 1.00 0.00 H new ATOM 543 N LYS A 56 -5.397 -5.040 5.544 1.00 0.00 N ATOM 544 CA LYS A 56 -6.662 -5.528 6.141 1.00 0.00 C ATOM 545 C LYS A 56 -7.800 -5.567 5.096 1.00 0.00 C ATOM 546 O LYS A 56 -8.738 -6.358 5.220 1.00 0.00 O ATOM 547 CB LYS A 56 -7.068 -4.651 7.364 1.00 0.00 C ATOM 548 CG LYS A 56 -7.312 -3.158 7.045 1.00 0.00 C ATOM 549 CD LYS A 56 -7.733 -2.323 8.284 1.00 0.00 C ATOM 550 CE LYS A 56 -9.114 -2.730 8.844 1.00 0.00 C ATOM 551 NZ LYS A 56 -9.489 -1.961 10.067 1.00 0.00 N ATOM 0 H LYS A 56 -5.154 -4.088 5.817 1.00 0.00 H new ATOM 0 HA LYS A 56 -6.494 -6.548 6.487 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -7.975 -5.066 7.804 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -6.285 -4.722 8.119 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -6.403 -2.732 6.621 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -8.087 -3.079 6.283 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -6.982 -2.438 9.065 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -7.753 -1.267 8.014 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -9.872 -2.576 8.076 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -9.108 -3.795 9.077 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -10.423 -2.273 10.401 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -8.782 -2.127 10.812 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -9.523 -0.946 9.842 1.00 0.00 H new ATOM 565 N ARG A 57 -7.702 -4.696 4.077 1.00 0.00 N ATOM 566 CA ARG A 57 -8.696 -4.597 2.990 1.00 0.00 C ATOM 567 C ARG A 57 -8.471 -5.745 1.979 1.00 0.00 C ATOM 568 O ARG A 57 -9.398 -6.494 1.647 1.00 0.00 O ATOM 569 CB ARG A 57 -8.563 -3.190 2.317 1.00 0.00 C ATOM 570 CG ARG A 57 -9.736 -2.730 1.410 1.00 0.00 C ATOM 571 CD ARG A 57 -9.832 -3.459 0.058 1.00 0.00 C ATOM 572 NE ARG A 57 -10.871 -2.867 -0.791 1.00 0.00 N ATOM 573 CZ ARG A 57 -11.272 -3.337 -1.975 1.00 0.00 C ATOM 574 NH1 ARG A 57 -10.876 -4.520 -2.402 1.00 0.00 N ATOM 575 NH2 ARG A 57 -12.115 -2.626 -2.710 1.00 0.00 N ATOM 0 H ARG A 57 -6.929 -4.038 3.982 1.00 0.00 H new ATOM 0 HA ARG A 57 -9.709 -4.697 3.380 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -8.433 -2.448 3.105 1.00 0.00 H new ATOM 0 HB3 ARG A 57 -7.651 -3.185 1.720 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -10.672 -2.872 1.951 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -9.635 -1.661 1.224 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -8.870 -3.411 -0.453 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -10.052 -4.513 0.225 1.00 0.00 H new ATOM 0 HE ARG A 57 -11.327 -2.022 -0.447 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -10.256 -5.089 -1.826 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -11.190 -4.866 -3.308 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -12.453 -1.726 -2.370 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -12.425 -2.979 -3.615 1.00 0.00 H new ATOM 589 N PHE A 58 -7.222 -5.860 1.507 1.00 0.00 N ATOM 590 CA PHE A 58 -6.817 -6.860 0.499 1.00 0.00 C ATOM 591 C PHE A 58 -6.667 -8.267 1.122 1.00 0.00 C ATOM 592 O PHE A 58 -6.618 -9.260 0.391 1.00 0.00 O ATOM 593 CB PHE A 58 -5.508 -6.404 -0.203 1.00 0.00 C ATOM 594 CG PHE A 58 -5.694 -5.191 -1.132 1.00 0.00 C ATOM 595 CD1 PHE A 58 -5.763 -3.893 -0.624 1.00 0.00 C ATOM 596 CD2 PHE A 58 -5.849 -5.361 -2.508 1.00 0.00 C ATOM 597 CE1 PHE A 58 -5.952 -2.808 -1.460 1.00 0.00 C ATOM 598 CE2 PHE A 58 -6.044 -4.279 -3.339 1.00 0.00 C ATOM 599 CZ PHE A 58 -6.107 -3.002 -2.816 1.00 0.00 C ATOM 0 H PHE A 58 -6.456 -5.260 1.813 1.00 0.00 H new ATOM 0 HA PHE A 58 -7.604 -6.932 -0.251 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -4.766 -6.158 0.556 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -5.108 -7.236 -0.782 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -5.667 -3.733 0.440 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -5.816 -6.355 -2.928 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -5.978 -1.809 -1.051 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -6.148 -4.430 -4.403 1.00 0.00 H new ATOM 0 HZ PHE A 58 -6.277 -2.158 -3.468 1.00 0.00 H new ATOM 609 N LYS A 59 -6.618 -8.325 2.481 1.00 0.00 N ATOM 610 CA LYS A 59 -6.424 -9.572 3.272 1.00 0.00 C ATOM 611 C LYS A 59 -5.014 -10.154 3.067 1.00 0.00 C ATOM 612 O LYS A 59 -4.753 -11.307 3.423 1.00 0.00 O ATOM 613 CB LYS A 59 -7.537 -10.629 2.985 1.00 0.00 C ATOM 614 CG LYS A 59 -8.987 -10.210 3.369 1.00 0.00 C ATOM 615 CD LYS A 59 -9.371 -10.496 4.853 1.00 0.00 C ATOM 616 CE LYS A 59 -8.674 -9.590 5.889 1.00 0.00 C ATOM 617 NZ LYS A 59 -9.125 -9.884 7.273 1.00 0.00 N ATOM 0 H LYS A 59 -6.714 -7.495 3.066 1.00 0.00 H new ATOM 0 HA LYS A 59 -6.515 -9.302 4.324 1.00 0.00 H new ATOM 0 HB2 LYS A 59 -7.518 -10.869 1.922 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -7.289 -11.544 3.523 1.00 0.00 H new ATOM 0 HG2 LYS A 59 -9.107 -9.144 3.175 1.00 0.00 H new ATOM 0 HG3 LYS A 59 -9.687 -10.734 2.718 1.00 0.00 H new ATOM 0 HD2 LYS A 59 -10.450 -10.385 4.962 1.00 0.00 H new ATOM 0 HD3 LYS A 59 -9.133 -11.535 5.081 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -7.595 -9.726 5.822 1.00 0.00 H new ATOM 0 HE3 LYS A 59 -8.879 -8.545 5.654 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -8.634 -9.254 7.939 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 -10.151 -9.730 7.344 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 -8.906 -10.874 7.506 1.00 0.00 H new ATOM 631 N SER A 60 -4.103 -9.317 2.556 1.00 0.00 N ATOM 632 CA SER A 60 -2.692 -9.661 2.357 1.00 0.00 C ATOM 633 C SER A 60 -1.862 -9.220 3.579 1.00 0.00 C ATOM 634 O SER A 60 -2.415 -8.775 4.600 1.00 0.00 O ATOM 635 CB SER A 60 -2.193 -9.006 1.045 1.00 0.00 C ATOM 636 OG SER A 60 -2.556 -7.638 0.973 1.00 0.00 O ATOM 0 H SER A 60 -4.331 -8.366 2.265 1.00 0.00 H new ATOM 0 HA SER A 60 -2.575 -10.741 2.264 1.00 0.00 H new ATOM 0 HB2 SER A 60 -1.109 -9.099 0.981 1.00 0.00 H new ATOM 0 HB3 SER A 60 -2.610 -9.539 0.190 1.00 0.00 H new ATOM 0 HG SER A 60 -2.163 -7.155 1.730 1.00 0.00 H new ATOM 642 N HIS A 61 -0.539 -9.382 3.471 1.00 0.00 N ATOM 643 CA HIS A 61 0.424 -9.056 4.532 1.00 0.00 C ATOM 644 C HIS A 61 1.233 -7.817 4.131 1.00 0.00 C ATOM 645 O HIS A 61 1.580 -7.664 2.961 1.00 0.00 O ATOM 646 CB HIS A 61 1.354 -10.270 4.772 1.00 0.00 C ATOM 647 CG HIS A 61 0.630 -11.478 5.303 1.00 0.00 C ATOM 648 ND1 HIS A 61 0.383 -12.603 4.552 1.00 0.00 N ATOM 649 CD2 HIS A 61 0.094 -11.723 6.524 1.00 0.00 C ATOM 650 CE1 HIS A 61 -0.269 -13.482 5.281 1.00 0.00 C ATOM 651 NE2 HIS A 61 -0.454 -12.973 6.479 1.00 0.00 N ATOM 0 H HIS A 61 -0.098 -9.750 2.628 1.00 0.00 H new ATOM 0 HA HIS A 61 -0.105 -8.835 5.459 1.00 0.00 H new ATOM 0 HB2 HIS A 61 1.846 -10.532 3.836 1.00 0.00 H new ATOM 0 HB3 HIS A 61 2.137 -9.986 5.475 1.00 0.00 H new ATOM 0 HD2 HIS A 61 0.099 -11.055 7.373 1.00 0.00 H new ATOM 0 HE1 HIS A 61 -0.597 -14.457 4.951 1.00 0.00 H new ATOM 0 HE2 HIS A 61 -0.931 -13.438 7.252 1.00 0.00 H new ATOM 660 N THR A 62 1.545 -6.946 5.111 1.00 0.00 N ATOM 661 CA THR A 62 2.331 -5.715 4.872 1.00 0.00 C ATOM 662 C THR A 62 3.767 -6.044 4.403 1.00 0.00 C ATOM 663 O THR A 62 4.378 -5.277 3.650 1.00 0.00 O ATOM 664 CB THR A 62 2.368 -4.814 6.151 1.00 0.00 C ATOM 665 OG1 THR A 62 2.907 -5.544 7.264 1.00 0.00 O ATOM 666 CG2 THR A 62 0.971 -4.287 6.522 1.00 0.00 C ATOM 0 H THR A 62 1.263 -7.072 6.083 1.00 0.00 H new ATOM 0 HA THR A 62 1.834 -5.162 4.075 1.00 0.00 H new ATOM 0 HB THR A 62 3.008 -3.961 5.922 1.00 0.00 H new ATOM 0 HG1 THR A 62 2.925 -4.967 8.056 1.00 0.00 H new ATOM 0 HG21 THR A 62 1.042 -3.666 7.415 1.00 0.00 H new ATOM 0 HG22 THR A 62 0.575 -3.693 5.698 1.00 0.00 H new ATOM 0 HG23 THR A 62 0.305 -5.128 6.716 1.00 0.00 H new ATOM 674 N ASP A 63 4.262 -7.216 4.838 1.00 0.00 N ATOM 675 CA ASP A 63 5.609 -7.722 4.507 1.00 0.00 C ATOM 676 C ASP A 63 5.805 -7.947 2.988 1.00 0.00 C ATOM 677 O ASP A 63 6.928 -7.851 2.495 1.00 0.00 O ATOM 678 CB ASP A 63 5.856 -9.044 5.285 1.00 0.00 C ATOM 679 CG ASP A 63 7.204 -9.721 4.967 1.00 0.00 C ATOM 680 OD1 ASP A 63 8.249 -9.272 5.481 1.00 0.00 O ATOM 681 OD2 ASP A 63 7.228 -10.702 4.194 1.00 0.00 O ATOM 0 H ASP A 63 3.732 -7.848 5.438 1.00 0.00 H new ATOM 0 HA ASP A 63 6.335 -6.965 4.804 1.00 0.00 H new ATOM 0 HB2 ASP A 63 5.809 -8.838 6.354 1.00 0.00 H new ATOM 0 HB3 ASP A 63 5.049 -9.742 5.059 1.00 0.00 H new ATOM 686 N GLN A 64 4.722 -8.244 2.250 1.00 0.00 N ATOM 687 CA GLN A 64 4.814 -8.564 0.802 1.00 0.00 C ATOM 688 C GLN A 64 4.409 -7.385 -0.098 1.00 0.00 C ATOM 689 O GLN A 64 4.570 -7.461 -1.320 1.00 0.00 O ATOM 690 CB GLN A 64 3.958 -9.816 0.484 1.00 0.00 C ATOM 691 CG GLN A 64 2.445 -9.641 0.710 1.00 0.00 C ATOM 692 CD GLN A 64 1.644 -10.942 0.657 1.00 0.00 C ATOM 693 OE1 GLN A 64 0.626 -11.078 1.332 1.00 0.00 O ATOM 694 NE2 GLN A 64 2.067 -11.900 -0.156 1.00 0.00 N ATOM 0 H GLN A 64 3.773 -8.271 2.624 1.00 0.00 H new ATOM 0 HA GLN A 64 5.861 -8.772 0.582 1.00 0.00 H new ATOM 0 HB2 GLN A 64 4.125 -10.098 -0.556 1.00 0.00 H new ATOM 0 HB3 GLN A 64 4.309 -10.644 1.099 1.00 0.00 H new ATOM 0 HG2 GLN A 64 2.287 -9.171 1.680 1.00 0.00 H new ATOM 0 HG3 GLN A 64 2.054 -8.957 -0.043 1.00 0.00 H new ATOM 0 HE21 GLN A 64 2.915 -11.764 -0.706 1.00 0.00 H new ATOM 0 HE22 GLN A 64 1.544 -12.773 -0.231 1.00 0.00 H new ATOM 703 N LEU A 65 3.887 -6.286 0.490 1.00 0.00 N ATOM 704 CA LEU A 65 3.397 -5.130 -0.292 1.00 0.00 C ATOM 705 C LEU A 65 4.175 -3.842 0.034 1.00 0.00 C ATOM 706 O LEU A 65 4.587 -3.620 1.176 1.00 0.00 O ATOM 707 CB LEU A 65 1.853 -4.973 -0.122 1.00 0.00 C ATOM 708 CG LEU A 65 1.255 -4.824 1.327 1.00 0.00 C ATOM 709 CD1 LEU A 65 1.334 -3.375 1.857 1.00 0.00 C ATOM 710 CD2 LEU A 65 -0.203 -5.340 1.385 1.00 0.00 C ATOM 0 H LEU A 65 3.794 -6.176 1.500 1.00 0.00 H new ATOM 0 HA LEU A 65 3.586 -5.323 -1.348 1.00 0.00 H new ATOM 0 HB2 LEU A 65 1.546 -4.099 -0.696 1.00 0.00 H new ATOM 0 HB3 LEU A 65 1.381 -5.840 -0.585 1.00 0.00 H new ATOM 0 HG LEU A 65 1.873 -5.441 1.980 1.00 0.00 H new ATOM 0 HD11 LEU A 65 0.908 -3.330 2.859 1.00 0.00 H new ATOM 0 HD12 LEU A 65 2.376 -3.056 1.891 1.00 0.00 H new ATOM 0 HD13 LEU A 65 0.774 -2.714 1.195 1.00 0.00 H new ATOM 0 HD21 LEU A 65 -0.590 -5.225 2.398 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -0.820 -4.766 0.693 1.00 0.00 H new ATOM 0 HD23 LEU A 65 -0.228 -6.393 1.105 1.00 0.00 H new ATOM 722 N VAL A 66 4.394 -3.028 -1.016 1.00 0.00 N ATOM 723 CA VAL A 66 5.085 -1.722 -0.948 1.00 0.00 C ATOM 724 C VAL A 66 4.379 -0.716 -1.870 1.00 0.00 C ATOM 725 O VAL A 66 3.930 -1.077 -2.972 1.00 0.00 O ATOM 726 CB VAL A 66 6.616 -1.817 -1.369 1.00 0.00 C ATOM 727 CG1 VAL A 66 7.493 -2.413 -0.245 1.00 0.00 C ATOM 728 CG2 VAL A 66 6.787 -2.626 -2.691 1.00 0.00 C ATOM 0 H VAL A 66 4.088 -3.265 -1.960 1.00 0.00 H new ATOM 0 HA VAL A 66 5.044 -1.394 0.091 1.00 0.00 H new ATOM 0 HB VAL A 66 6.960 -0.798 -1.543 1.00 0.00 H new ATOM 0 HG11 VAL A 66 8.530 -2.458 -0.578 1.00 0.00 H new ATOM 0 HG12 VAL A 66 7.424 -1.784 0.643 1.00 0.00 H new ATOM 0 HG13 VAL A 66 7.145 -3.418 -0.006 1.00 0.00 H new ATOM 0 HG21 VAL A 66 7.844 -2.674 -2.954 1.00 0.00 H new ATOM 0 HG22 VAL A 66 6.401 -3.636 -2.552 1.00 0.00 H new ATOM 0 HG23 VAL A 66 6.236 -2.134 -3.492 1.00 0.00 H new ATOM 738 N LEU A 67 4.288 0.538 -1.411 1.00 0.00 N ATOM 739 CA LEU A 67 3.793 1.652 -2.232 1.00 0.00 C ATOM 740 C LEU A 67 4.931 2.163 -3.120 1.00 0.00 C ATOM 741 O LEU A 67 6.100 2.034 -2.761 1.00 0.00 O ATOM 742 CB LEU A 67 3.269 2.806 -1.345 1.00 0.00 C ATOM 743 CG LEU A 67 1.961 2.532 -0.542 1.00 0.00 C ATOM 744 CD1 LEU A 67 1.590 3.750 0.326 1.00 0.00 C ATOM 745 CD2 LEU A 67 0.786 2.161 -1.485 1.00 0.00 C ATOM 0 H LEU A 67 4.554 0.809 -0.464 1.00 0.00 H new ATOM 0 HA LEU A 67 2.967 1.294 -2.847 1.00 0.00 H new ATOM 0 HB2 LEU A 67 4.053 3.074 -0.637 1.00 0.00 H new ATOM 0 HB3 LEU A 67 3.102 3.675 -1.981 1.00 0.00 H new ATOM 0 HG LEU A 67 2.147 1.681 0.113 1.00 0.00 H new ATOM 0 HD11 LEU A 67 0.674 3.538 0.878 1.00 0.00 H new ATOM 0 HD12 LEU A 67 2.398 3.956 1.028 1.00 0.00 H new ATOM 0 HD13 LEU A 67 1.435 4.619 -0.314 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -0.111 1.976 -0.894 1.00 0.00 H new ATOM 0 HD22 LEU A 67 0.601 2.983 -2.177 1.00 0.00 H new ATOM 0 HD23 LEU A 67 1.041 1.263 -2.048 1.00 0.00 H new ATOM 757 N ILE A 68 4.580 2.692 -4.303 1.00 0.00 N ATOM 758 CA ILE A 68 5.531 3.320 -5.233 1.00 0.00 C ATOM 759 C ILE A 68 4.941 4.662 -5.703 1.00 0.00 C ATOM 760 O ILE A 68 3.760 4.742 -6.078 1.00 0.00 O ATOM 761 CB ILE A 68 5.892 2.424 -6.502 1.00 0.00 C ATOM 762 CG1 ILE A 68 6.597 1.072 -6.109 1.00 0.00 C ATOM 763 CG2 ILE A 68 6.776 3.205 -7.516 1.00 0.00 C ATOM 764 CD1 ILE A 68 5.662 -0.055 -5.696 1.00 0.00 C ATOM 0 H ILE A 68 3.619 2.696 -4.644 1.00 0.00 H new ATOM 0 HA ILE A 68 6.465 3.456 -4.688 1.00 0.00 H new ATOM 0 HB ILE A 68 4.942 2.177 -6.975 1.00 0.00 H new ATOM 0 HG12 ILE A 68 7.194 0.734 -6.956 1.00 0.00 H new ATOM 0 HG13 ILE A 68 7.288 1.267 -5.289 1.00 0.00 H new ATOM 0 HG21 ILE A 68 7.004 2.565 -8.369 1.00 0.00 H new ATOM 0 HG22 ILE A 68 6.240 4.090 -7.859 1.00 0.00 H new ATOM 0 HG23 ILE A 68 7.704 3.508 -7.032 1.00 0.00 H new ATOM 0 HD11 ILE A 68 6.247 -0.940 -5.446 1.00 0.00 H new ATOM 0 HD12 ILE A 68 5.081 0.254 -4.827 1.00 0.00 H new ATOM 0 HD13 ILE A 68 4.987 -0.288 -6.519 1.00 0.00 H new ATOM 776 N PHE A 69 5.784 5.699 -5.671 1.00 0.00 N ATOM 777 CA PHE A 69 5.472 7.034 -6.196 1.00 0.00 C ATOM 778 C PHE A 69 6.787 7.694 -6.626 1.00 0.00 C ATOM 779 O PHE A 69 7.797 7.561 -5.928 1.00 0.00 O ATOM 780 CB PHE A 69 4.735 7.901 -5.140 1.00 0.00 C ATOM 781 CG PHE A 69 4.236 9.255 -5.676 1.00 0.00 C ATOM 782 CD1 PHE A 69 2.999 9.355 -6.325 1.00 0.00 C ATOM 783 CD2 PHE A 69 4.994 10.420 -5.539 1.00 0.00 C ATOM 784 CE1 PHE A 69 2.544 10.570 -6.812 1.00 0.00 C ATOM 785 CE2 PHE A 69 4.536 11.629 -6.027 1.00 0.00 C ATOM 786 CZ PHE A 69 3.312 11.705 -6.663 1.00 0.00 C ATOM 0 H PHE A 69 6.720 5.634 -5.272 1.00 0.00 H new ATOM 0 HA PHE A 69 4.800 6.944 -7.050 1.00 0.00 H new ATOM 0 HB2 PHE A 69 3.884 7.339 -4.754 1.00 0.00 H new ATOM 0 HB3 PHE A 69 5.406 8.080 -4.300 1.00 0.00 H new ATOM 0 HD1 PHE A 69 2.390 8.471 -6.448 1.00 0.00 H new ATOM 0 HD2 PHE A 69 5.953 10.375 -5.044 1.00 0.00 H new ATOM 0 HE1 PHE A 69 1.587 10.628 -7.309 1.00 0.00 H new ATOM 0 HE2 PHE A 69 5.138 12.518 -5.911 1.00 0.00 H new ATOM 0 HZ PHE A 69 2.957 12.652 -7.043 1.00 0.00 H new ATOM 796 N ALA A 70 6.756 8.379 -7.791 1.00 0.00 N ATOM 797 CA ALA A 70 7.929 9.059 -8.390 1.00 0.00 C ATOM 798 C ALA A 70 9.029 8.047 -8.795 1.00 0.00 C ATOM 799 O ALA A 70 10.185 8.425 -9.012 1.00 0.00 O ATOM 800 CB ALA A 70 8.478 10.158 -7.447 1.00 0.00 C ATOM 0 H ALA A 70 5.907 8.477 -8.349 1.00 0.00 H new ATOM 0 HA ALA A 70 7.596 9.549 -9.305 1.00 0.00 H new ATOM 0 HB1 ALA A 70 9.338 10.640 -7.912 1.00 0.00 H new ATOM 0 HB2 ALA A 70 7.702 10.900 -7.263 1.00 0.00 H new ATOM 0 HB3 ALA A 70 8.781 9.708 -6.502 1.00 0.00 H new ATOM 806 N GLY A 71 8.642 6.757 -8.915 1.00 0.00 N ATOM 807 CA GLY A 71 9.569 5.677 -9.257 1.00 0.00 C ATOM 808 C GLY A 71 10.144 4.964 -8.037 1.00 0.00 C ATOM 809 O GLY A 71 10.610 3.824 -8.149 1.00 0.00 O ATOM 0 H GLY A 71 7.681 6.446 -8.776 1.00 0.00 H new ATOM 0 HA2 GLY A 71 9.053 4.950 -9.884 1.00 0.00 H new ATOM 0 HA3 GLY A 71 10.388 6.085 -9.850 1.00 0.00 H new ATOM 813 N LYS A 72 10.107 5.621 -6.861 1.00 0.00 N ATOM 814 CA LYS A 72 10.715 5.090 -5.626 1.00 0.00 C ATOM 815 C LYS A 72 9.643 4.467 -4.714 1.00 0.00 C ATOM 816 O LYS A 72 8.497 4.928 -4.675 1.00 0.00 O ATOM 817 CB LYS A 72 11.535 6.207 -4.904 1.00 0.00 C ATOM 818 CG LYS A 72 10.736 7.453 -4.409 1.00 0.00 C ATOM 819 CD LYS A 72 10.199 7.324 -2.959 1.00 0.00 C ATOM 820 CE LYS A 72 11.323 7.163 -1.925 1.00 0.00 C ATOM 821 NZ LYS A 72 10.800 6.967 -0.554 1.00 0.00 N ATOM 0 H LYS A 72 9.658 6.529 -6.741 1.00 0.00 H new ATOM 0 HA LYS A 72 11.410 4.292 -5.885 1.00 0.00 H new ATOM 0 HB2 LYS A 72 12.036 5.760 -4.045 1.00 0.00 H new ATOM 0 HB3 LYS A 72 12.314 6.551 -5.584 1.00 0.00 H new ATOM 0 HG2 LYS A 72 11.378 8.331 -4.471 1.00 0.00 H new ATOM 0 HG3 LYS A 72 9.896 7.624 -5.082 1.00 0.00 H new ATOM 0 HD2 LYS A 72 9.609 8.207 -2.714 1.00 0.00 H new ATOM 0 HD3 LYS A 72 9.529 6.466 -2.899 1.00 0.00 H new ATOM 0 HE2 LYS A 72 11.947 6.312 -2.199 1.00 0.00 H new ATOM 0 HE3 LYS A 72 11.962 8.046 -1.945 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 11.594 6.829 0.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 10.254 7.805 -0.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 10.184 6.129 -0.534 1.00 0.00 H new ATOM 835 N ILE A 73 10.042 3.409 -3.997 1.00 0.00 N ATOM 836 CA ILE A 73 9.199 2.752 -2.982 1.00 0.00 C ATOM 837 C ILE A 73 9.040 3.657 -1.735 1.00 0.00 C ATOM 838 O ILE A 73 10.019 4.230 -1.235 1.00 0.00 O ATOM 839 CB ILE A 73 9.722 1.312 -2.553 1.00 0.00 C ATOM 840 CG1 ILE A 73 11.101 1.339 -1.777 1.00 0.00 C ATOM 841 CG2 ILE A 73 9.803 0.368 -3.780 1.00 0.00 C ATOM 842 CD1 ILE A 73 12.319 1.786 -2.583 1.00 0.00 C ATOM 0 H ILE A 73 10.962 2.981 -4.103 1.00 0.00 H new ATOM 0 HA ILE A 73 8.227 2.600 -3.452 1.00 0.00 H new ATOM 0 HB ILE A 73 8.987 0.925 -1.848 1.00 0.00 H new ATOM 0 HG12 ILE A 73 10.997 2.001 -0.917 1.00 0.00 H new ATOM 0 HG13 ILE A 73 11.295 0.339 -1.388 1.00 0.00 H new ATOM 0 HG21 ILE A 73 10.163 -0.611 -3.463 1.00 0.00 H new ATOM 0 HG22 ILE A 73 8.813 0.264 -4.225 1.00 0.00 H new ATOM 0 HG23 ILE A 73 10.490 0.786 -4.516 1.00 0.00 H new ATOM 0 HD11 ILE A 73 13.204 1.764 -1.947 1.00 0.00 H new ATOM 0 HD12 ILE A 73 12.463 1.113 -3.428 1.00 0.00 H new ATOM 0 HD13 ILE A 73 12.160 2.800 -2.950 1.00 0.00 H new ATOM 854 N LEU A 74 7.793 3.812 -1.274 1.00 0.00 N ATOM 855 CA LEU A 74 7.463 4.572 -0.065 1.00 0.00 C ATOM 856 C LEU A 74 7.598 3.643 1.157 1.00 0.00 C ATOM 857 O LEU A 74 6.839 2.674 1.299 1.00 0.00 O ATOM 858 CB LEU A 74 6.023 5.152 -0.159 1.00 0.00 C ATOM 859 CG LEU A 74 5.655 5.934 -1.465 1.00 0.00 C ATOM 860 CD1 LEU A 74 4.228 6.530 -1.378 1.00 0.00 C ATOM 861 CD2 LEU A 74 6.693 7.031 -1.788 1.00 0.00 C ATOM 0 H LEU A 74 6.977 3.409 -1.735 1.00 0.00 H new ATOM 0 HA LEU A 74 8.151 5.411 0.039 1.00 0.00 H new ATOM 0 HB2 LEU A 74 5.318 4.328 -0.048 1.00 0.00 H new ATOM 0 HB3 LEU A 74 5.870 5.819 0.690 1.00 0.00 H new ATOM 0 HG LEU A 74 5.672 5.216 -2.285 1.00 0.00 H new ATOM 0 HD11 LEU A 74 4.001 7.067 -2.299 1.00 0.00 H new ATOM 0 HD12 LEU A 74 3.506 5.726 -1.240 1.00 0.00 H new ATOM 0 HD13 LEU A 74 4.172 7.217 -0.534 1.00 0.00 H new ATOM 0 HD21 LEU A 74 6.402 7.550 -2.701 1.00 0.00 H new ATOM 0 HD22 LEU A 74 6.738 7.743 -0.964 1.00 0.00 H new ATOM 0 HD23 LEU A 74 7.673 6.575 -1.927 1.00 0.00 H new ATOM 873 N LYS A 75 8.599 3.921 1.997 1.00 0.00 N ATOM 874 CA LYS A 75 8.864 3.168 3.236 1.00 0.00 C ATOM 875 C LYS A 75 8.081 3.789 4.409 1.00 0.00 C ATOM 876 O LYS A 75 7.336 4.760 4.225 1.00 0.00 O ATOM 877 CB LYS A 75 10.396 3.168 3.512 1.00 0.00 C ATOM 878 CG LYS A 75 11.253 2.548 2.376 1.00 0.00 C ATOM 879 CD LYS A 75 10.960 1.048 2.138 1.00 0.00 C ATOM 880 CE LYS A 75 11.376 0.168 3.326 1.00 0.00 C ATOM 881 NZ LYS A 75 11.001 -1.255 3.128 1.00 0.00 N ATOM 0 H LYS A 75 9.258 4.683 1.838 1.00 0.00 H new ATOM 0 HA LYS A 75 8.530 2.136 3.126 1.00 0.00 H new ATOM 0 HB2 LYS A 75 10.723 4.195 3.678 1.00 0.00 H new ATOM 0 HB3 LYS A 75 10.586 2.620 4.435 1.00 0.00 H new ATOM 0 HG2 LYS A 75 11.072 3.098 1.452 1.00 0.00 H new ATOM 0 HG3 LYS A 75 12.309 2.671 2.618 1.00 0.00 H new ATOM 0 HD2 LYS A 75 9.895 0.916 1.948 1.00 0.00 H new ATOM 0 HD3 LYS A 75 11.487 0.716 1.243 1.00 0.00 H new ATOM 0 HE2 LYS A 75 12.454 0.241 3.470 1.00 0.00 H new ATOM 0 HE3 LYS A 75 10.906 0.543 4.236 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 11.301 -1.811 3.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 9.970 -1.330 3.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 11.469 -1.622 2.275 1.00 0.00 H new ATOM 895 N ASP A 76 8.263 3.232 5.623 1.00 0.00 N ATOM 896 CA ASP A 76 7.535 3.685 6.833 1.00 0.00 C ATOM 897 C ASP A 76 8.012 5.076 7.287 1.00 0.00 C ATOM 898 O ASP A 76 7.278 5.790 7.971 1.00 0.00 O ATOM 899 CB ASP A 76 7.670 2.661 7.993 1.00 0.00 C ATOM 900 CG ASP A 76 9.039 2.669 8.702 1.00 0.00 C ATOM 901 OD1 ASP A 76 10.009 2.121 8.151 1.00 0.00 O ATOM 902 OD2 ASP A 76 9.154 3.230 9.813 1.00 0.00 O ATOM 0 H ASP A 76 8.911 2.463 5.795 1.00 0.00 H new ATOM 0 HA ASP A 76 6.481 3.757 6.565 1.00 0.00 H new ATOM 0 HB2 ASP A 76 6.893 2.863 8.730 1.00 0.00 H new ATOM 0 HB3 ASP A 76 7.485 1.661 7.600 1.00 0.00 H new ATOM 907 N GLN A 77 9.253 5.430 6.899 1.00 0.00 N ATOM 908 CA GLN A 77 9.852 6.756 7.167 1.00 0.00 C ATOM 909 C GLN A 77 9.227 7.855 6.276 1.00 0.00 C ATOM 910 O GLN A 77 9.374 9.052 6.555 1.00 0.00 O ATOM 911 CB GLN A 77 11.383 6.704 6.937 1.00 0.00 C ATOM 912 CG GLN A 77 11.806 6.240 5.524 1.00 0.00 C ATOM 913 CD GLN A 77 13.305 6.395 5.260 1.00 0.00 C ATOM 914 OE1 GLN A 77 14.098 5.497 5.540 1.00 0.00 O ATOM 915 NE2 GLN A 77 13.702 7.534 4.711 1.00 0.00 N ATOM 0 H GLN A 77 9.873 4.802 6.388 1.00 0.00 H new ATOM 0 HA GLN A 77 9.646 7.008 8.207 1.00 0.00 H new ATOM 0 HB2 GLN A 77 11.798 7.695 7.119 1.00 0.00 H new ATOM 0 HB3 GLN A 77 11.825 6.033 7.673 1.00 0.00 H new ATOM 0 HG2 GLN A 77 11.527 5.194 5.394 1.00 0.00 H new ATOM 0 HG3 GLN A 77 11.252 6.812 4.780 1.00 0.00 H new ATOM 0 HE21 GLN A 77 13.019 8.259 4.491 1.00 0.00 H new ATOM 0 HE22 GLN A 77 14.690 7.685 4.509 1.00 0.00 H new ATOM 924 N ASP A 78 8.535 7.423 5.210 1.00 0.00 N ATOM 925 CA ASP A 78 7.835 8.310 4.269 1.00 0.00 C ATOM 926 C ASP A 78 6.366 8.472 4.691 1.00 0.00 C ATOM 927 O ASP A 78 5.781 7.565 5.305 1.00 0.00 O ATOM 928 CB ASP A 78 7.899 7.721 2.830 1.00 0.00 C ATOM 929 CG ASP A 78 9.336 7.563 2.303 1.00 0.00 C ATOM 930 OD1 ASP A 78 9.969 6.518 2.540 1.00 0.00 O ATOM 931 OD2 ASP A 78 9.838 8.486 1.637 1.00 0.00 O ATOM 0 H ASP A 78 8.445 6.435 4.975 1.00 0.00 H new ATOM 0 HA ASP A 78 8.323 9.285 4.280 1.00 0.00 H new ATOM 0 HB2 ASP A 78 7.406 6.749 2.820 1.00 0.00 H new ATOM 0 HB3 ASP A 78 7.340 8.368 2.154 1.00 0.00 H new ATOM 936 N THR A 79 5.781 9.645 4.396 1.00 0.00 N ATOM 937 CA THR A 79 4.328 9.871 4.476 1.00 0.00 C ATOM 938 C THR A 79 3.844 10.209 3.065 1.00 0.00 C ATOM 939 O THR A 79 4.556 10.892 2.315 1.00 0.00 O ATOM 940 CB THR A 79 3.910 11.033 5.457 1.00 0.00 C ATOM 941 OG1 THR A 79 4.107 12.311 4.849 1.00 0.00 O ATOM 942 CG2 THR A 79 4.689 10.994 6.780 1.00 0.00 C ATOM 0 H THR A 79 6.305 10.466 4.094 1.00 0.00 H new ATOM 0 HA THR A 79 3.872 8.965 4.876 1.00 0.00 H new ATOM 0 HB THR A 79 2.853 10.879 5.673 1.00 0.00 H new ATOM 0 HG1 THR A 79 3.451 12.947 5.204 1.00 0.00 H new ATOM 0 HG21 THR A 79 4.363 11.815 7.419 1.00 0.00 H new ATOM 0 HG22 THR A 79 4.502 10.046 7.284 1.00 0.00 H new ATOM 0 HG23 THR A 79 5.755 11.093 6.577 1.00 0.00 H new ATOM 950 N LEU A 80 2.645 9.736 2.714 1.00 0.00 N ATOM 951 CA LEU A 80 2.020 10.007 1.407 1.00 0.00 C ATOM 952 C LEU A 80 1.930 11.529 1.110 1.00 0.00 C ATOM 953 O LEU A 80 2.275 11.966 0.014 1.00 0.00 O ATOM 954 CB LEU A 80 0.613 9.343 1.329 1.00 0.00 C ATOM 955 CG LEU A 80 -0.339 9.558 2.579 1.00 0.00 C ATOM 956 CD1 LEU A 80 -1.767 9.954 2.162 1.00 0.00 C ATOM 957 CD2 LEU A 80 -0.359 8.313 3.499 1.00 0.00 C ATOM 0 H LEU A 80 2.075 9.152 3.327 1.00 0.00 H new ATOM 0 HA LEU A 80 2.658 9.568 0.640 1.00 0.00 H new ATOM 0 HB2 LEU A 80 0.105 9.723 0.443 1.00 0.00 H new ATOM 0 HB3 LEU A 80 0.749 8.271 1.183 1.00 0.00 H new ATOM 0 HG LEU A 80 0.076 10.391 3.146 1.00 0.00 H new ATOM 0 HD11 LEU A 80 -2.381 10.090 3.052 1.00 0.00 H new ATOM 0 HD12 LEU A 80 -1.736 10.885 1.597 1.00 0.00 H new ATOM 0 HD13 LEU A 80 -2.196 9.167 1.542 1.00 0.00 H new ATOM 0 HD21 LEU A 80 -1.022 8.496 4.345 1.00 0.00 H new ATOM 0 HD22 LEU A 80 -0.718 7.451 2.937 1.00 0.00 H new ATOM 0 HD23 LEU A 80 0.649 8.114 3.864 1.00 0.00 H new ATOM 969 N SER A 81 1.522 12.315 2.123 1.00 0.00 N ATOM 970 CA SER A 81 1.262 13.762 1.977 1.00 0.00 C ATOM 971 C SER A 81 2.554 14.583 1.745 1.00 0.00 C ATOM 972 O SER A 81 2.502 15.631 1.089 1.00 0.00 O ATOM 973 CB SER A 81 0.484 14.280 3.207 1.00 0.00 C ATOM 974 OG SER A 81 0.092 15.636 3.055 1.00 0.00 O ATOM 0 H SER A 81 1.363 11.966 3.068 1.00 0.00 H new ATOM 0 HA SER A 81 0.654 13.899 1.083 1.00 0.00 H new ATOM 0 HB2 SER A 81 -0.400 13.662 3.363 1.00 0.00 H new ATOM 0 HB3 SER A 81 1.105 14.179 4.097 1.00 0.00 H new ATOM 0 HG SER A 81 -0.398 15.926 3.852 1.00 0.00 H new ATOM 980 N GLN A 82 3.709 14.108 2.270 1.00 0.00 N ATOM 981 CA GLN A 82 5.032 14.733 1.982 1.00 0.00 C ATOM 982 C GLN A 82 5.453 14.488 0.516 1.00 0.00 C ATOM 983 O GLN A 82 6.261 15.243 -0.036 1.00 0.00 O ATOM 984 CB GLN A 82 6.134 14.217 2.952 1.00 0.00 C ATOM 985 CG GLN A 82 6.010 14.709 4.418 1.00 0.00 C ATOM 986 CD GLN A 82 6.118 16.230 4.592 1.00 0.00 C ATOM 987 OE1 GLN A 82 6.802 16.917 3.832 1.00 0.00 O ATOM 988 NE2 GLN A 82 5.450 16.775 5.600 1.00 0.00 N ATOM 0 H GLN A 82 3.757 13.300 2.891 1.00 0.00 H new ATOM 0 HA GLN A 82 4.922 15.806 2.138 1.00 0.00 H new ATOM 0 HB2 GLN A 82 6.116 13.127 2.949 1.00 0.00 H new ATOM 0 HB3 GLN A 82 7.107 14.521 2.565 1.00 0.00 H new ATOM 0 HG2 GLN A 82 5.052 14.378 4.819 1.00 0.00 H new ATOM 0 HG3 GLN A 82 6.788 14.232 5.015 1.00 0.00 H new ATOM 0 HE21 GLN A 82 4.890 16.187 6.217 1.00 0.00 H new ATOM 0 HE22 GLN A 82 5.497 17.782 5.758 1.00 0.00 H new ATOM 997 N HIS A 83 4.898 13.425 -0.100 1.00 0.00 N ATOM 998 CA HIS A 83 5.102 13.112 -1.533 1.00 0.00 C ATOM 999 C HIS A 83 4.022 13.784 -2.410 1.00 0.00 C ATOM 1000 O HIS A 83 3.956 13.525 -3.609 1.00 0.00 O ATOM 1001 CB HIS A 83 5.113 11.569 -1.761 1.00 0.00 C ATOM 1002 CG HIS A 83 6.335 10.889 -1.202 1.00 0.00 C ATOM 1003 ND1 HIS A 83 7.483 10.693 -1.934 1.00 0.00 N ATOM 1004 CD2 HIS A 83 6.602 10.402 0.032 1.00 0.00 C ATOM 1005 CE1 HIS A 83 8.391 10.124 -1.177 1.00 0.00 C ATOM 1006 NE2 HIS A 83 7.888 9.937 0.022 1.00 0.00 N ATOM 0 H HIS A 83 4.295 12.757 0.380 1.00 0.00 H new ATOM 0 HA HIS A 83 6.071 13.513 -1.830 1.00 0.00 H new ATOM 0 HB2 HIS A 83 4.224 11.135 -1.303 1.00 0.00 H new ATOM 0 HB3 HIS A 83 5.051 11.367 -2.830 1.00 0.00 H new ATOM 0 HD2 HIS A 83 5.923 10.384 0.872 1.00 0.00 H new ATOM 0 HE1 HIS A 83 9.389 9.854 -1.489 1.00 0.00 H new ATOM 0 HE2 HIS A 83 8.375 9.516 0.813 1.00 0.00 H new ATOM 1015 N GLY A 84 3.187 14.645 -1.791 1.00 0.00 N ATOM 1016 CA GLY A 84 2.139 15.395 -2.501 1.00 0.00 C ATOM 1017 C GLY A 84 0.900 14.564 -2.807 1.00 0.00 C ATOM 1018 O GLY A 84 0.080 14.944 -3.654 1.00 0.00 O ATOM 0 H GLY A 84 3.223 14.837 -0.790 1.00 0.00 H new ATOM 0 HA2 GLY A 84 1.849 16.257 -1.900 1.00 0.00 H new ATOM 0 HA3 GLY A 84 2.548 15.780 -3.435 1.00 0.00 H new ATOM 1022 N ILE A 85 0.765 13.427 -2.108 1.00 0.00 N ATOM 1023 CA ILE A 85 -0.365 12.507 -2.272 1.00 0.00 C ATOM 1024 C ILE A 85 -1.415 12.800 -1.192 1.00 0.00 C ATOM 1025 O ILE A 85 -1.100 12.819 0.006 1.00 0.00 O ATOM 1026 CB ILE A 85 0.080 11.011 -2.144 1.00 0.00 C ATOM 1027 CG1 ILE A 85 1.297 10.689 -3.070 1.00 0.00 C ATOM 1028 CG2 ILE A 85 -1.106 10.070 -2.452 1.00 0.00 C ATOM 1029 CD1 ILE A 85 1.956 9.351 -2.783 1.00 0.00 C ATOM 0 H ILE A 85 1.442 13.120 -1.409 1.00 0.00 H new ATOM 0 HA ILE A 85 -0.777 12.659 -3.270 1.00 0.00 H new ATOM 0 HB ILE A 85 0.401 10.846 -1.116 1.00 0.00 H new ATOM 0 HG12 ILE A 85 0.964 10.703 -4.108 1.00 0.00 H new ATOM 0 HG13 ILE A 85 2.041 11.479 -2.963 1.00 0.00 H new ATOM 0 HG21 ILE A 85 -0.782 9.034 -2.359 1.00 0.00 H new ATOM 0 HG22 ILE A 85 -1.915 10.262 -1.747 1.00 0.00 H new ATOM 0 HG23 ILE A 85 -1.459 10.250 -3.467 1.00 0.00 H new ATOM 0 HD11 ILE A 85 2.791 9.202 -3.468 1.00 0.00 H new ATOM 0 HD12 ILE A 85 2.322 9.338 -1.756 1.00 0.00 H new ATOM 0 HD13 ILE A 85 1.229 8.551 -2.919 1.00 0.00 H new ATOM 1041 N HIS A 86 -2.659 13.005 -1.626 1.00 0.00 N ATOM 1042 CA HIS A 86 -3.780 13.356 -0.748 1.00 0.00 C ATOM 1043 C HIS A 86 -5.099 12.987 -1.442 1.00 0.00 C ATOM 1044 O HIS A 86 -5.119 12.078 -2.286 1.00 0.00 O ATOM 1045 CB HIS A 86 -3.697 14.868 -0.351 1.00 0.00 C ATOM 1046 CG HIS A 86 -3.554 15.836 -1.499 1.00 0.00 C ATOM 1047 ND1 HIS A 86 -4.623 16.408 -2.146 1.00 0.00 N ATOM 1048 CD2 HIS A 86 -2.447 16.346 -2.094 1.00 0.00 C ATOM 1049 CE1 HIS A 86 -4.182 17.223 -3.080 1.00 0.00 C ATOM 1050 NE2 HIS A 86 -2.863 17.201 -3.072 1.00 0.00 N ATOM 0 H HIS A 86 -2.922 12.931 -2.609 1.00 0.00 H new ATOM 0 HA HIS A 86 -3.731 12.789 0.182 1.00 0.00 H new ATOM 0 HB2 HIS A 86 -4.595 15.128 0.210 1.00 0.00 H new ATOM 0 HB3 HIS A 86 -2.850 15.003 0.322 1.00 0.00 H new ATOM 0 HD1 HIS A 86 -5.605 16.229 -1.935 1.00 0.00 H new ATOM 0 HD2 HIS A 86 -1.423 16.117 -1.840 1.00 0.00 H new ATOM 0 HE1 HIS A 86 -4.798 17.812 -3.743 1.00 0.00 H new ATOM 1059 N ASP A 87 -6.197 13.654 -1.049 1.00 0.00 N ATOM 1060 CA ASP A 87 -7.518 13.479 -1.670 1.00 0.00 C ATOM 1061 C ASP A 87 -7.468 13.707 -3.204 1.00 0.00 C ATOM 1062 O ASP A 87 -7.003 14.755 -3.667 1.00 0.00 O ATOM 1063 CB ASP A 87 -8.558 14.414 -0.993 1.00 0.00 C ATOM 1064 CG ASP A 87 -8.222 15.913 -1.116 1.00 0.00 C ATOM 1065 OD1 ASP A 87 -7.189 16.349 -0.563 1.00 0.00 O ATOM 1066 OD2 ASP A 87 -8.984 16.658 -1.773 1.00 0.00 O ATOM 0 H ASP A 87 -6.192 14.333 -0.288 1.00 0.00 H new ATOM 0 HA ASP A 87 -7.829 12.446 -1.515 1.00 0.00 H new ATOM 0 HB2 ASP A 87 -9.537 14.233 -1.436 1.00 0.00 H new ATOM 0 HB3 ASP A 87 -8.633 14.154 0.063 1.00 0.00 H new ATOM 1071 N GLY A 88 -7.896 12.684 -3.967 1.00 0.00 N ATOM 1072 CA GLY A 88 -7.957 12.748 -5.432 1.00 0.00 C ATOM 1073 C GLY A 88 -6.742 12.154 -6.135 1.00 0.00 C ATOM 1074 O GLY A 88 -6.758 12.002 -7.359 1.00 0.00 O ATOM 0 H GLY A 88 -8.208 11.793 -3.582 1.00 0.00 H new ATOM 0 HA2 GLY A 88 -8.851 12.224 -5.770 1.00 0.00 H new ATOM 0 HA3 GLY A 88 -8.065 13.790 -5.735 1.00 0.00 H new ATOM 1078 N LEU A 89 -5.678 11.836 -5.369 1.00 0.00 N ATOM 1079 CA LEU A 89 -4.424 11.263 -5.919 1.00 0.00 C ATOM 1080 C LEU A 89 -4.442 9.733 -5.792 1.00 0.00 C ATOM 1081 O LEU A 89 -5.135 9.181 -4.924 1.00 0.00 O ATOM 1082 CB LEU A 89 -3.168 11.847 -5.198 1.00 0.00 C ATOM 1083 CG LEU A 89 -2.785 13.335 -5.517 1.00 0.00 C ATOM 1084 CD1 LEU A 89 -2.526 13.549 -7.025 1.00 0.00 C ATOM 1085 CD2 LEU A 89 -3.841 14.322 -4.988 1.00 0.00 C ATOM 0 H LEU A 89 -5.660 11.967 -4.358 1.00 0.00 H new ATOM 0 HA LEU A 89 -4.364 11.535 -6.973 1.00 0.00 H new ATOM 0 HB2 LEU A 89 -3.326 11.762 -4.123 1.00 0.00 H new ATOM 0 HB3 LEU A 89 -2.313 11.218 -5.446 1.00 0.00 H new ATOM 0 HG LEU A 89 -1.852 13.541 -4.992 1.00 0.00 H new ATOM 0 HD11 LEU A 89 -2.264 14.592 -7.205 1.00 0.00 H new ATOM 0 HD12 LEU A 89 -1.706 12.908 -7.348 1.00 0.00 H new ATOM 0 HD13 LEU A 89 -3.425 13.299 -7.588 1.00 0.00 H new ATOM 0 HD21 LEU A 89 -3.539 15.341 -5.229 1.00 0.00 H new ATOM 0 HD22 LEU A 89 -4.803 14.109 -5.453 1.00 0.00 H new ATOM 0 HD23 LEU A 89 -3.929 14.216 -3.907 1.00 0.00 H new ATOM 1097 N THR A 90 -3.662 9.063 -6.664 1.00 0.00 N ATOM 1098 CA THR A 90 -3.539 7.599 -6.690 1.00 0.00 C ATOM 1099 C THR A 90 -2.062 7.175 -6.554 1.00 0.00 C ATOM 1100 O THR A 90 -1.203 7.620 -7.328 1.00 0.00 O ATOM 1101 CB THR A 90 -4.138 7.000 -8.008 1.00 0.00 C ATOM 1102 OG1 THR A 90 -5.474 7.490 -8.191 1.00 0.00 O ATOM 1103 CG2 THR A 90 -4.161 5.454 -7.992 1.00 0.00 C ATOM 0 H THR A 90 -3.097 9.530 -7.374 1.00 0.00 H new ATOM 0 HA THR A 90 -4.104 7.209 -5.844 1.00 0.00 H new ATOM 0 HB THR A 90 -3.497 7.314 -8.832 1.00 0.00 H new ATOM 0 HG1 THR A 90 -5.849 7.117 -9.016 1.00 0.00 H new ATOM 0 HG21 THR A 90 -4.585 5.087 -8.927 1.00 0.00 H new ATOM 0 HG22 THR A 90 -3.145 5.076 -7.881 1.00 0.00 H new ATOM 0 HG23 THR A 90 -4.770 5.108 -7.157 1.00 0.00 H new ATOM 1111 N VAL A 91 -1.787 6.302 -5.568 1.00 0.00 N ATOM 1112 CA VAL A 91 -0.458 5.700 -5.361 1.00 0.00 C ATOM 1113 C VAL A 91 -0.419 4.345 -6.083 1.00 0.00 C ATOM 1114 O VAL A 91 -1.462 3.716 -6.292 1.00 0.00 O ATOM 1115 CB VAL A 91 -0.137 5.452 -3.824 1.00 0.00 C ATOM 1116 CG1 VAL A 91 1.385 5.322 -3.576 1.00 0.00 C ATOM 1117 CG2 VAL A 91 -0.749 6.539 -2.927 1.00 0.00 C ATOM 0 H VAL A 91 -2.484 5.993 -4.890 1.00 0.00 H new ATOM 0 HA VAL A 91 0.285 6.394 -5.754 1.00 0.00 H new ATOM 0 HB VAL A 91 -0.603 4.505 -3.553 1.00 0.00 H new ATOM 0 HG11 VAL A 91 1.568 5.153 -2.515 1.00 0.00 H new ATOM 0 HG12 VAL A 91 1.777 4.482 -4.150 1.00 0.00 H new ATOM 0 HG13 VAL A 91 1.884 6.239 -3.889 1.00 0.00 H new ATOM 0 HG21 VAL A 91 -0.505 6.331 -1.885 1.00 0.00 H new ATOM 0 HG22 VAL A 91 -0.345 7.512 -3.207 1.00 0.00 H new ATOM 0 HG23 VAL A 91 -1.832 6.547 -3.052 1.00 0.00 H new ATOM 1127 N HIS A 92 0.778 3.907 -6.470 1.00 0.00 N ATOM 1128 CA HIS A 92 0.996 2.530 -6.941 1.00 0.00 C ATOM 1129 C HIS A 92 1.273 1.621 -5.743 1.00 0.00 C ATOM 1130 O HIS A 92 1.797 2.068 -4.724 1.00 0.00 O ATOM 1131 CB HIS A 92 2.160 2.464 -7.958 1.00 0.00 C ATOM 1132 CG HIS A 92 1.798 2.986 -9.319 1.00 0.00 C ATOM 1133 ND1 HIS A 92 1.432 2.164 -10.361 1.00 0.00 N ATOM 1134 CD2 HIS A 92 1.735 4.245 -9.800 1.00 0.00 C ATOM 1135 CE1 HIS A 92 1.156 2.893 -11.417 1.00 0.00 C ATOM 1136 NE2 HIS A 92 1.334 4.162 -11.104 1.00 0.00 N ATOM 0 H HIS A 92 1.619 4.485 -6.468 1.00 0.00 H new ATOM 0 HA HIS A 92 0.096 2.188 -7.452 1.00 0.00 H new ATOM 0 HB2 HIS A 92 3.003 3.036 -7.571 1.00 0.00 H new ATOM 0 HB3 HIS A 92 2.492 1.430 -8.051 1.00 0.00 H new ATOM 0 HD2 HIS A 92 1.960 5.150 -9.256 1.00 0.00 H new ATOM 0 HE1 HIS A 92 0.837 2.518 -12.378 1.00 0.00 H new ATOM 0 HE2 HIS A 92 1.195 4.953 -11.733 1.00 0.00 H new ATOM 1145 N LEU A 93 0.884 0.356 -5.870 1.00 0.00 N ATOM 1146 CA LEU A 93 1.102 -0.663 -4.843 1.00 0.00 C ATOM 1147 C LEU A 93 1.355 -1.999 -5.522 1.00 0.00 C ATOM 1148 O LEU A 93 0.532 -2.466 -6.322 1.00 0.00 O ATOM 1149 CB LEU A 93 -0.135 -0.774 -3.926 1.00 0.00 C ATOM 1150 CG LEU A 93 -0.103 -1.885 -2.821 1.00 0.00 C ATOM 1151 CD1 LEU A 93 0.961 -1.612 -1.745 1.00 0.00 C ATOM 1152 CD2 LEU A 93 -1.478 -2.057 -2.184 1.00 0.00 C ATOM 0 H LEU A 93 0.403 0.003 -6.697 1.00 0.00 H new ATOM 0 HA LEU A 93 1.962 -0.384 -4.234 1.00 0.00 H new ATOM 0 HB2 LEU A 93 -0.280 0.188 -3.435 1.00 0.00 H new ATOM 0 HB3 LEU A 93 -1.009 -0.946 -4.555 1.00 0.00 H new ATOM 0 HG LEU A 93 0.174 -2.815 -3.317 1.00 0.00 H new ATOM 0 HD11 LEU A 93 0.942 -2.411 -1.004 1.00 0.00 H new ATOM 0 HD12 LEU A 93 1.946 -1.572 -2.210 1.00 0.00 H new ATOM 0 HD13 LEU A 93 0.750 -0.660 -1.258 1.00 0.00 H new ATOM 0 HD21 LEU A 93 -1.431 -2.833 -1.420 1.00 0.00 H new ATOM 0 HD22 LEU A 93 -1.788 -1.117 -1.727 1.00 0.00 H new ATOM 0 HD23 LEU A 93 -2.200 -2.344 -2.949 1.00 0.00 H new ATOM 1164 N VAL A 94 2.499 -2.608 -5.213 1.00 0.00 N ATOM 1165 CA VAL A 94 2.806 -3.963 -5.662 1.00 0.00 C ATOM 1166 C VAL A 94 2.739 -4.893 -4.456 1.00 0.00 C ATOM 1167 O VAL A 94 3.585 -4.818 -3.554 1.00 0.00 O ATOM 1168 CB VAL A 94 4.227 -4.061 -6.336 1.00 0.00 C ATOM 1169 CG1 VAL A 94 4.518 -5.496 -6.839 1.00 0.00 C ATOM 1170 CG2 VAL A 94 4.369 -3.039 -7.486 1.00 0.00 C ATOM 0 H VAL A 94 3.233 -2.179 -4.649 1.00 0.00 H new ATOM 0 HA VAL A 94 2.076 -4.251 -6.418 1.00 0.00 H new ATOM 0 HB VAL A 94 4.967 -3.819 -5.573 1.00 0.00 H new ATOM 0 HG11 VAL A 94 5.506 -5.527 -7.298 1.00 0.00 H new ATOM 0 HG12 VAL A 94 4.486 -6.190 -5.999 1.00 0.00 H new ATOM 0 HG13 VAL A 94 3.767 -5.783 -7.575 1.00 0.00 H new ATOM 0 HG21 VAL A 94 5.359 -3.129 -7.933 1.00 0.00 H new ATOM 0 HG22 VAL A 94 3.610 -3.236 -8.243 1.00 0.00 H new ATOM 0 HG23 VAL A 94 4.238 -2.030 -7.094 1.00 0.00 H new ATOM 1180 N ILE A 95 1.698 -5.730 -4.434 1.00 0.00 N ATOM 1181 CA ILE A 95 1.556 -6.805 -3.456 1.00 0.00 C ATOM 1182 C ILE A 95 2.090 -8.080 -4.109 1.00 0.00 C ATOM 1183 O ILE A 95 1.697 -8.387 -5.241 1.00 0.00 O ATOM 1184 CB ILE A 95 0.053 -7.018 -3.031 1.00 0.00 C ATOM 1185 CG1 ILE A 95 -0.658 -5.652 -2.762 1.00 0.00 C ATOM 1186 CG2 ILE A 95 -0.024 -7.934 -1.785 1.00 0.00 C ATOM 1187 CD1 ILE A 95 -2.108 -5.759 -2.334 1.00 0.00 C ATOM 0 H ILE A 95 0.927 -5.678 -5.100 1.00 0.00 H new ATOM 0 HA ILE A 95 2.110 -6.551 -2.552 1.00 0.00 H new ATOM 0 HB ILE A 95 -0.470 -7.504 -3.855 1.00 0.00 H new ATOM 0 HG12 ILE A 95 -0.105 -5.118 -1.989 1.00 0.00 H new ATOM 0 HG13 ILE A 95 -0.606 -5.048 -3.668 1.00 0.00 H new ATOM 0 HG21 ILE A 95 -1.067 -8.074 -1.500 1.00 0.00 H new ATOM 0 HG22 ILE A 95 0.422 -8.901 -2.016 1.00 0.00 H new ATOM 0 HG23 ILE A 95 0.518 -7.472 -0.960 1.00 0.00 H new ATOM 0 HD11 ILE A 95 -2.514 -4.761 -2.171 1.00 0.00 H new ATOM 0 HD12 ILE A 95 -2.681 -6.261 -3.113 1.00 0.00 H new ATOM 0 HD13 ILE A 95 -2.173 -6.332 -1.409 1.00 0.00 H new ATOM 1199 N LYS A 96 2.984 -8.806 -3.418 1.00 0.00 N ATOM 1200 CA LYS A 96 3.548 -10.068 -3.933 1.00 0.00 C ATOM 1201 C LYS A 96 2.586 -11.240 -3.612 1.00 0.00 C ATOM 1202 O LYS A 96 2.899 -12.152 -2.840 1.00 0.00 O ATOM 1203 CB LYS A 96 4.984 -10.295 -3.364 1.00 0.00 C ATOM 1204 CG LYS A 96 5.747 -11.481 -4.005 1.00 0.00 C ATOM 1205 CD LYS A 96 5.977 -11.299 -5.529 1.00 0.00 C ATOM 1206 CE LYS A 96 6.476 -12.583 -6.209 1.00 0.00 C ATOM 1207 NZ LYS A 96 7.751 -13.082 -5.639 1.00 0.00 N ATOM 0 H LYS A 96 3.334 -8.540 -2.497 1.00 0.00 H new ATOM 0 HA LYS A 96 3.646 -10.014 -5.017 1.00 0.00 H new ATOM 0 HB2 LYS A 96 5.566 -9.385 -3.507 1.00 0.00 H new ATOM 0 HB3 LYS A 96 4.913 -10.463 -2.289 1.00 0.00 H new ATOM 0 HG2 LYS A 96 6.710 -11.597 -3.509 1.00 0.00 H new ATOM 0 HG3 LYS A 96 5.188 -12.401 -3.835 1.00 0.00 H new ATOM 0 HD2 LYS A 96 5.045 -10.983 -5.998 1.00 0.00 H new ATOM 0 HD3 LYS A 96 6.702 -10.501 -5.690 1.00 0.00 H new ATOM 0 HE2 LYS A 96 5.714 -13.357 -6.115 1.00 0.00 H new ATOM 0 HE3 LYS A 96 6.609 -12.395 -7.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 96 8.064 -13.920 -6.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 96 8.476 -12.339 -5.706 1.00 0.00 H new ATOM 0 HZ3 LYS A 96 7.609 -13.338 -4.641 1.00 0.00 H new