USER MOD reduce.3.24.130724 H: found=0, std=0, add=340, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 341 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 Set 1.1: A 84 GLN : amide:sc= 0.732 K(o=1.4,f=0.82) USER MOD Set 1.2: A 121 THR OG1 : rot -120:sc= 0.64 USER MOD Single : A 83 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 85 TYR OH : rot 180:sc= 0 USER MOD Single : A 86 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 87 ASN : amide:sc= 1.37 K(o=1.4,f=-6.5!) USER MOD Single : A 89 HIS : no HD1:sc= -0.15 X(o=-0.15,f=0) USER MOD Single : A 90 THR OG1 : rot 180:sc= 0.0196 USER MOD Single : A 96 THR OG1 : rot 180:sc= 0.369 USER MOD Single : A 97 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 100 ASN : amide:sc= 0 X(o=0,f=-0.48) USER MOD Single : A 101 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 102 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 103 THR OG1 : rot 180:sc= 0 USER MOD Single : A 105 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 108 LYS NZ :NH3+ -172:sc= 1.2 (180deg=1.17) USER MOD Single : A 110 LYS NZ :NH3+ -138:sc= 1.29 (180deg=0.143) USER MOD Single : A 118 SER OG : rot 74:sc= 1.16 USER MOD ----------------------------------------------------------------- ATOM 57 N VAL A 82 3.768 8.375 1.776 1.00 1.00 N ATOM 58 CA VAL A 82 4.745 8.997 2.693 1.00 1.00 C ATOM 59 C VAL A 82 4.608 8.408 4.096 1.00 1.00 C ATOM 60 O VAL A 82 3.494 8.278 4.600 1.00 1.00 O ATOM 61 CB VAL A 82 4.481 10.519 2.760 1.00 1.00 C ATOM 62 CG1 VAL A 82 5.292 11.258 3.833 1.00 1.00 C ATOM 63 CG2 VAL A 82 4.772 11.168 1.404 1.00 1.00 C ATOM 0 HA VAL A 82 5.751 8.803 2.321 1.00 1.00 H new ATOM 0 HB VAL A 82 3.430 10.612 3.032 1.00 1.00 H new ATOM 0 HG11 VAL A 82 5.045 12.319 3.809 1.00 1.00 H new ATOM 0 HG12 VAL A 82 5.052 10.851 4.815 1.00 1.00 H new ATOM 0 HG13 VAL A 82 6.357 11.129 3.637 1.00 1.00 H new ATOM 0 HG21 VAL A 82 4.582 12.240 1.465 1.00 1.00 H new ATOM 0 HG22 VAL A 82 5.815 10.999 1.136 1.00 1.00 H new ATOM 0 HG23 VAL A 82 4.126 10.728 0.644 1.00 1.00 H new ATOM 73 N LYS A 83 5.735 8.120 4.754 1.00 1.00 N ATOM 74 CA LYS A 83 5.797 7.772 6.178 1.00 1.00 C ATOM 75 C LYS A 83 6.242 9.001 6.967 1.00 1.00 C ATOM 76 O LYS A 83 7.349 9.512 6.792 1.00 1.00 O ATOM 77 CB LYS A 83 6.746 6.588 6.438 1.00 1.00 C ATOM 78 CG LYS A 83 6.102 5.244 6.074 1.00 1.00 C ATOM 79 CD LYS A 83 7.043 4.076 6.398 1.00 1.00 C ATOM 80 CE LYS A 83 6.272 2.746 6.348 1.00 1.00 C ATOM 81 NZ LYS A 83 7.176 1.575 6.540 1.00 1.00 N ATOM 0 H LYS A 83 6.650 8.122 4.302 1.00 1.00 H new ATOM 0 HA LYS A 83 4.805 7.459 6.504 1.00 1.00 H new ATOM 0 HB2 LYS A 83 7.659 6.721 5.858 1.00 1.00 H new ATOM 0 HB3 LYS A 83 7.035 6.579 7.489 1.00 1.00 H new ATOM 0 HG2 LYS A 83 5.167 5.125 6.622 1.00 1.00 H new ATOM 0 HG3 LYS A 83 5.854 5.232 5.013 1.00 1.00 H new ATOM 0 HD2 LYS A 83 7.867 4.054 5.685 1.00 1.00 H new ATOM 0 HD3 LYS A 83 7.480 4.215 7.387 1.00 1.00 H new ATOM 0 HE2 LYS A 83 5.503 2.742 7.120 1.00 1.00 H new ATOM 0 HE3 LYS A 83 5.761 2.658 5.389 1.00 1.00 H new ATOM 0 HZ1 LYS A 83 6.620 0.697 6.500 1.00 1.00 H new ATOM 0 HZ2 LYS A 83 7.895 1.564 5.788 1.00 1.00 H new ATOM 0 HZ3 LYS A 83 7.644 1.646 7.466 1.00 1.00 H new ATOM 95 N GLN A 84 5.351 9.487 7.816 1.00 1.00 N ATOM 96 CA GLN A 84 5.622 10.500 8.829 1.00 1.00 C ATOM 97 C GLN A 84 6.189 9.783 10.059 1.00 1.00 C ATOM 98 O GLN A 84 5.775 8.670 10.373 1.00 1.00 O ATOM 99 CB GLN A 84 4.295 11.218 9.134 1.00 1.00 C ATOM 100 CG GLN A 84 4.308 12.138 10.365 1.00 1.00 C ATOM 101 CD GLN A 84 2.916 12.692 10.655 1.00 1.00 C ATOM 102 OE1 GLN A 84 2.644 13.878 10.510 1.00 1.00 O ATOM 103 NE2 GLN A 84 1.981 11.866 11.077 1.00 1.00 N ATOM 0 H GLN A 84 4.380 9.176 7.820 1.00 1.00 H new ATOM 0 HA GLN A 84 6.347 11.245 8.502 1.00 1.00 H new ATOM 0 HB2 GLN A 84 4.014 11.810 8.263 1.00 1.00 H new ATOM 0 HB3 GLN A 84 3.519 10.466 9.273 1.00 1.00 H new ATOM 0 HG2 GLN A 84 4.670 11.585 11.232 1.00 1.00 H new ATOM 0 HG3 GLN A 84 5.003 12.961 10.199 1.00 1.00 H new ATOM 0 HE21 GLN A 84 2.193 10.876 11.202 1.00 1.00 H new ATOM 0 HE22 GLN A 84 1.044 12.216 11.279 1.00 1.00 H new ATOM 112 N TYR A 85 7.105 10.426 10.777 1.00 1.00 N ATOM 113 CA TYR A 85 7.662 9.945 12.044 1.00 1.00 C ATOM 114 C TYR A 85 7.670 11.095 13.056 1.00 1.00 C ATOM 115 O TYR A 85 7.860 12.250 12.676 1.00 1.00 O ATOM 116 CB TYR A 85 9.098 9.425 11.839 1.00 1.00 C ATOM 117 CG TYR A 85 9.267 8.207 10.947 1.00 1.00 C ATOM 118 CD1 TYR A 85 9.258 8.341 9.545 1.00 1.00 C ATOM 119 CD2 TYR A 85 9.531 6.949 11.523 1.00 1.00 C ATOM 120 CE1 TYR A 85 9.484 7.216 8.727 1.00 1.00 C ATOM 121 CE2 TYR A 85 9.778 5.824 10.712 1.00 1.00 C ATOM 122 CZ TYR A 85 9.745 5.957 9.305 1.00 1.00 C ATOM 123 OH TYR A 85 9.974 4.883 8.498 1.00 1.00 O ATOM 0 H TYR A 85 7.494 11.323 10.487 1.00 1.00 H new ATOM 0 HA TYR A 85 7.047 9.126 12.416 1.00 1.00 H new ATOM 0 HB2 TYR A 85 9.696 10.236 11.423 1.00 1.00 H new ATOM 0 HB3 TYR A 85 9.517 9.190 12.818 1.00 1.00 H new ATOM 0 HD1 TYR A 85 9.078 9.307 9.096 1.00 1.00 H new ATOM 0 HD2 TYR A 85 9.544 6.846 12.598 1.00 1.00 H new ATOM 0 HE1 TYR A 85 9.457 7.319 7.652 1.00 1.00 H new ATOM 0 HE2 TYR A 85 9.991 4.866 11.162 1.00 1.00 H new ATOM 0 HH TYR A 85 10.139 4.089 9.049 1.00 1.00 H new ATOM 133 N LYS A 86 7.537 10.774 14.348 1.00 1.00 N ATOM 134 CA LYS A 86 7.618 11.718 15.478 1.00 1.00 C ATOM 135 C LYS A 86 8.566 11.158 16.537 1.00 1.00 C ATOM 136 O LYS A 86 8.578 9.950 16.752 1.00 1.00 O ATOM 137 CB LYS A 86 6.204 11.942 16.046 1.00 1.00 C ATOM 138 CG LYS A 86 6.165 12.942 17.215 1.00 1.00 C ATOM 139 CD LYS A 86 4.718 13.269 17.615 1.00 1.00 C ATOM 140 CE LYS A 86 4.703 14.269 18.783 1.00 1.00 C ATOM 141 NZ LYS A 86 3.312 14.611 19.198 1.00 1.00 N ATOM 0 H LYS A 86 7.364 9.816 14.651 1.00 1.00 H new ATOM 0 HA LYS A 86 8.011 12.679 15.148 1.00 1.00 H new ATOM 0 HB2 LYS A 86 5.553 12.301 15.249 1.00 1.00 H new ATOM 0 HB3 LYS A 86 5.800 10.987 16.381 1.00 1.00 H new ATOM 0 HG2 LYS A 86 6.697 12.527 18.071 1.00 1.00 H new ATOM 0 HG3 LYS A 86 6.683 13.858 16.931 1.00 1.00 H new ATOM 0 HD2 LYS A 86 4.183 13.687 16.762 1.00 1.00 H new ATOM 0 HD3 LYS A 86 4.197 12.356 17.902 1.00 1.00 H new ATOM 0 HE2 LYS A 86 5.242 13.847 19.631 1.00 1.00 H new ATOM 0 HE3 LYS A 86 5.230 15.178 18.491 1.00 1.00 H new ATOM 0 HZ1 LYS A 86 3.342 15.287 19.987 1.00 1.00 H new ATOM 0 HZ2 LYS A 86 2.805 15.037 18.396 1.00 1.00 H new ATOM 0 HZ3 LYS A 86 2.818 13.747 19.500 1.00 1.00 H new ATOM 155 N ASN A 87 9.324 12.025 17.207 1.00 1.00 N ATOM 156 CA ASN A 87 10.355 11.633 18.174 1.00 1.00 C ATOM 157 C ASN A 87 10.043 12.170 19.587 1.00 1.00 C ATOM 158 O ASN A 87 10.450 13.287 19.921 1.00 1.00 O ATOM 159 CB ASN A 87 11.724 12.089 17.644 1.00 1.00 C ATOM 160 CG ASN A 87 12.885 11.592 18.496 1.00 1.00 C ATOM 161 OD1 ASN A 87 12.739 11.160 19.632 1.00 1.00 O ATOM 162 ND2 ASN A 87 14.076 11.597 17.955 1.00 1.00 N ATOM 0 H ASN A 87 9.240 13.035 17.093 1.00 1.00 H new ATOM 0 HA ASN A 87 10.372 10.548 18.279 1.00 1.00 H new ATOM 0 HB2 ASN A 87 11.850 11.731 16.622 1.00 1.00 H new ATOM 0 HB3 ASN A 87 11.749 13.178 17.605 1.00 1.00 H new ATOM 0 HD21 ASN A 87 14.876 11.242 18.479 1.00 1.00 H new ATOM 0 HD22 ASN A 87 14.205 11.955 17.009 1.00 1.00 H new ATOM 169 N PRO A 88 9.355 11.394 20.450 1.00 1.00 N ATOM 170 CA PRO A 88 9.089 11.748 21.849 1.00 1.00 C ATOM 171 C PRO A 88 10.290 12.237 22.682 1.00 1.00 C ATOM 172 O PRO A 88 10.100 12.996 23.638 1.00 1.00 O ATOM 173 CB PRO A 88 8.486 10.482 22.469 1.00 1.00 C ATOM 174 CG PRO A 88 7.780 9.812 21.295 1.00 1.00 C ATOM 175 CD PRO A 88 8.681 10.145 20.111 1.00 1.00 C ATOM 0 HA PRO A 88 8.431 12.617 21.859 1.00 1.00 H new ATOM 0 HB2 PRO A 88 9.255 9.838 22.895 1.00 1.00 H new ATOM 0 HB3 PRO A 88 7.790 10.721 23.273 1.00 1.00 H new ATOM 0 HG2 PRO A 88 7.688 8.736 21.441 1.00 1.00 H new ATOM 0 HG3 PRO A 88 6.772 10.202 21.156 1.00 1.00 H new ATOM 0 HD2 PRO A 88 9.404 9.348 19.936 1.00 1.00 H new ATOM 0 HD3 PRO A 88 8.098 10.253 19.197 1.00 1.00 H new ATOM 183 N HIS A 89 11.525 11.836 22.339 1.00 1.00 N ATOM 184 CA HIS A 89 12.748 12.228 23.067 1.00 1.00 C ATOM 185 C HIS A 89 13.232 13.657 22.756 1.00 1.00 C ATOM 186 O HIS A 89 14.001 14.214 23.541 1.00 1.00 O ATOM 187 CB HIS A 89 13.865 11.203 22.797 1.00 1.00 C ATOM 188 CG HIS A 89 13.463 9.790 23.144 1.00 1.00 C ATOM 189 ND1 HIS A 89 13.414 9.246 24.416 1.00 1.00 N ATOM 190 CD2 HIS A 89 13.050 8.828 22.264 1.00 1.00 C ATOM 191 CE1 HIS A 89 12.987 7.972 24.311 1.00 1.00 C ATOM 192 NE2 HIS A 89 12.760 7.696 23.009 1.00 1.00 N ATOM 0 H HIS A 89 11.707 11.225 21.542 1.00 1.00 H new ATOM 0 HA HIS A 89 12.491 12.232 24.126 1.00 1.00 H new ATOM 0 HB2 HIS A 89 14.145 11.247 21.745 1.00 1.00 H new ATOM 0 HB3 HIS A 89 14.749 11.476 23.374 1.00 1.00 H new ATOM 0 HD2 HIS A 89 12.966 8.931 21.192 1.00 1.00 H new ATOM 0 HE1 HIS A 89 12.849 7.285 25.133 1.00 1.00 H new ATOM 0 HE2 HIS A 89 12.431 6.805 22.637 1.00 1.00 H new ATOM 201 N THR A 90 12.782 14.259 21.648 1.00 1.00 N ATOM 202 CA THR A 90 13.222 15.592 21.181 1.00 1.00 C ATOM 203 C THR A 90 12.072 16.544 20.823 1.00 1.00 C ATOM 204 O THR A 90 12.265 17.760 20.813 1.00 1.00 O ATOM 205 CB THR A 90 14.129 15.463 19.948 1.00 1.00 C ATOM 206 OG1 THR A 90 13.375 14.979 18.860 1.00 1.00 O ATOM 207 CG2 THR A 90 15.285 14.484 20.155 1.00 1.00 C ATOM 0 H THR A 90 12.089 13.830 21.035 1.00 1.00 H new ATOM 0 HA THR A 90 13.758 16.021 22.028 1.00 1.00 H new ATOM 0 HB THR A 90 14.537 16.457 19.764 1.00 1.00 H new ATOM 0 HG1 THR A 90 13.952 14.898 18.072 1.00 1.00 H new ATOM 0 HG21 THR A 90 15.889 14.437 19.249 1.00 1.00 H new ATOM 0 HG22 THR A 90 15.904 14.822 20.986 1.00 1.00 H new ATOM 0 HG23 THR A 90 14.888 13.494 20.378 1.00 1.00 H new ATOM 215 N GLY A 91 10.877 16.011 20.539 1.00 1.00 N ATOM 216 CA GLY A 91 9.689 16.752 20.094 1.00 1.00 C ATOM 217 C GLY A 91 9.559 16.874 18.566 1.00 1.00 C ATOM 218 O GLY A 91 8.549 17.388 18.079 1.00 1.00 O ATOM 0 H GLY A 91 10.704 15.009 20.616 1.00 1.00 H new ATOM 0 HA2 GLY A 91 8.799 16.259 20.485 1.00 1.00 H new ATOM 0 HA3 GLY A 91 9.715 17.752 20.526 1.00 1.00 H new ATOM 222 N GLU A 92 10.560 16.427 17.800 1.00 1.00 N ATOM 223 CA GLU A 92 10.586 16.537 16.335 1.00 1.00 C ATOM 224 C GLU A 92 9.558 15.676 15.595 1.00 1.00 C ATOM 225 O GLU A 92 9.151 14.609 16.052 1.00 1.00 O ATOM 226 CB GLU A 92 11.980 16.158 15.810 1.00 1.00 C ATOM 227 CG GLU A 92 12.830 17.397 15.611 1.00 1.00 C ATOM 228 CD GLU A 92 14.313 17.050 15.366 1.00 1.00 C ATOM 229 OE1 GLU A 92 15.003 16.609 16.316 1.00 1.00 O ATOM 230 OE2 GLU A 92 14.801 17.244 14.225 1.00 1.00 O ATOM 0 H GLU A 92 11.388 15.972 18.185 1.00 1.00 H new ATOM 0 HA GLU A 92 10.329 17.577 16.132 1.00 1.00 H new ATOM 0 HB2 GLU A 92 12.469 15.484 16.514 1.00 1.00 H new ATOM 0 HB3 GLU A 92 11.885 15.620 14.867 1.00 1.00 H new ATOM 0 HG2 GLU A 92 12.447 17.967 14.765 1.00 1.00 H new ATOM 0 HG3 GLU A 92 12.748 18.037 16.489 1.00 1.00 H new ATOM 237 N VAL A 93 9.236 16.112 14.373 1.00 1.00 N ATOM 238 CA VAL A 93 8.452 15.402 13.358 1.00 1.00 C ATOM 239 C VAL A 93 9.156 15.527 12.002 1.00 1.00 C ATOM 240 O VAL A 93 9.665 16.597 11.659 1.00 1.00 O ATOM 241 CB VAL A 93 7.048 16.023 13.256 1.00 1.00 C ATOM 242 CG1 VAL A 93 6.135 15.244 12.298 1.00 1.00 C ATOM 243 CG2 VAL A 93 6.366 16.118 14.623 1.00 1.00 C ATOM 0 H VAL A 93 9.536 17.030 14.045 1.00 1.00 H new ATOM 0 HA VAL A 93 8.364 14.352 13.638 1.00 1.00 H new ATOM 0 HB VAL A 93 7.199 17.027 12.859 1.00 1.00 H new ATOM 0 HG11 VAL A 93 5.156 15.721 12.260 1.00 1.00 H new ATOM 0 HG12 VAL A 93 6.575 15.238 11.301 1.00 1.00 H new ATOM 0 HG13 VAL A 93 6.026 14.219 12.652 1.00 1.00 H new ATOM 0 HG21 VAL A 93 5.377 16.562 14.506 1.00 1.00 H new ATOM 0 HG22 VAL A 93 6.268 15.120 15.051 1.00 1.00 H new ATOM 0 HG23 VAL A 93 6.967 16.740 15.287 1.00 1.00 H new ATOM 253 N ILE A 94 9.150 14.447 11.219 1.00 1.00 N ATOM 254 CA ILE A 94 9.706 14.365 9.861 1.00 1.00 C ATOM 255 C ILE A 94 8.792 13.535 8.953 1.00 1.00 C ATOM 256 O ILE A 94 7.926 12.794 9.411 1.00 1.00 O ATOM 257 CB ILE A 94 11.148 13.785 9.860 1.00 1.00 C ATOM 258 CG1 ILE A 94 11.198 12.366 10.465 1.00 1.00 C ATOM 259 CG2 ILE A 94 12.123 14.754 10.543 1.00 1.00 C ATOM 260 CD1 ILE A 94 12.574 11.689 10.423 1.00 1.00 C ATOM 0 H ILE A 94 8.740 13.565 11.525 1.00 1.00 H new ATOM 0 HA ILE A 94 9.761 15.381 9.470 1.00 1.00 H new ATOM 0 HB ILE A 94 11.470 13.680 8.824 1.00 1.00 H new ATOM 0 HG12 ILE A 94 10.867 12.418 11.502 1.00 1.00 H new ATOM 0 HG13 ILE A 94 10.484 11.736 9.934 1.00 1.00 H new ATOM 0 HG21 ILE A 94 13.127 14.329 10.531 1.00 1.00 H new ATOM 0 HG22 ILE A 94 12.125 15.704 10.009 1.00 1.00 H new ATOM 0 HG23 ILE A 94 11.810 14.918 11.574 1.00 1.00 H new ATOM 0 HD11 ILE A 94 12.506 10.698 10.871 1.00 1.00 H new ATOM 0 HD12 ILE A 94 12.903 11.598 9.388 1.00 1.00 H new ATOM 0 HD13 ILE A 94 13.292 12.290 10.980 1.00 1.00 H new ATOM 272 N GLU A 95 9.038 13.627 7.650 1.00 1.00 N ATOM 273 CA GLU A 95 8.351 12.901 6.578 1.00 1.00 C ATOM 274 C GLU A 95 9.343 12.444 5.496 1.00 1.00 C ATOM 275 O GLU A 95 10.242 13.190 5.101 1.00 1.00 O ATOM 276 CB GLU A 95 7.298 13.821 5.932 1.00 1.00 C ATOM 277 CG GLU A 95 6.035 14.018 6.777 1.00 1.00 C ATOM 278 CD GLU A 95 5.156 15.144 6.195 1.00 1.00 C ATOM 279 OE1 GLU A 95 4.787 15.091 4.998 1.00 1.00 O ATOM 280 OE2 GLU A 95 4.832 16.106 6.936 1.00 1.00 O ATOM 0 H GLU A 95 9.764 14.246 7.289 1.00 1.00 H new ATOM 0 HA GLU A 95 7.875 12.021 7.011 1.00 1.00 H new ATOM 0 HB2 GLU A 95 7.750 14.794 5.741 1.00 1.00 H new ATOM 0 HB3 GLU A 95 7.014 13.407 4.965 1.00 1.00 H new ATOM 0 HG2 GLU A 95 5.467 13.088 6.812 1.00 1.00 H new ATOM 0 HG3 GLU A 95 6.313 14.261 7.803 1.00 1.00 H new ATOM 287 N THR A 96 9.166 11.213 5.009 1.00 1.00 N ATOM 288 CA THR A 96 9.962 10.599 3.928 1.00 1.00 C ATOM 289 C THR A 96 9.129 9.568 3.149 1.00 1.00 C ATOM 290 O THR A 96 8.141 9.045 3.661 1.00 1.00 O ATOM 291 CB THR A 96 11.258 9.982 4.500 1.00 1.00 C ATOM 292 OG1 THR A 96 11.896 9.191 3.518 1.00 1.00 O ATOM 293 CG2 THR A 96 11.038 9.070 5.707 1.00 1.00 C ATOM 0 H THR A 96 8.441 10.590 5.365 1.00 1.00 H new ATOM 0 HA THR A 96 10.250 11.376 3.220 1.00 1.00 H new ATOM 0 HB THR A 96 11.858 10.837 4.811 1.00 1.00 H new ATOM 0 HG1 THR A 96 12.717 8.806 3.890 1.00 1.00 H new ATOM 0 HG21 THR A 96 11.997 8.679 6.047 1.00 1.00 H new ATOM 0 HG22 THR A 96 10.572 9.638 6.512 1.00 1.00 H new ATOM 0 HG23 THR A 96 10.388 8.242 5.424 1.00 1.00 H new ATOM 301 N LYS A 97 9.525 9.234 1.915 1.00 1.00 N ATOM 302 CA LYS A 97 8.939 8.126 1.127 1.00 1.00 C ATOM 303 C LYS A 97 9.598 6.759 1.411 1.00 1.00 C ATOM 304 O LYS A 97 9.165 5.749 0.854 1.00 1.00 O ATOM 305 CB LYS A 97 8.991 8.477 -0.373 1.00 1.00 C ATOM 306 CG LYS A 97 8.086 9.679 -0.699 1.00 1.00 C ATOM 307 CD LYS A 97 7.914 9.913 -2.211 1.00 1.00 C ATOM 308 CE LYS A 97 9.209 10.250 -2.977 1.00 1.00 C ATOM 309 NZ LYS A 97 9.731 11.612 -2.661 1.00 1.00 N ATOM 0 H LYS A 97 10.270 9.727 1.423 1.00 1.00 H new ATOM 0 HA LYS A 97 7.900 8.016 1.439 1.00 1.00 H new ATOM 0 HB2 LYS A 97 10.018 8.704 -0.660 1.00 1.00 H new ATOM 0 HB3 LYS A 97 8.679 7.614 -0.961 1.00 1.00 H new ATOM 0 HG2 LYS A 97 7.106 9.521 -0.248 1.00 1.00 H new ATOM 0 HG3 LYS A 97 8.506 10.576 -0.244 1.00 1.00 H new ATOM 0 HD2 LYS A 97 7.472 9.019 -2.652 1.00 1.00 H new ATOM 0 HD3 LYS A 97 7.203 10.726 -2.358 1.00 1.00 H new ATOM 0 HE2 LYS A 97 9.971 9.509 -2.736 1.00 1.00 H new ATOM 0 HE3 LYS A 97 9.021 10.178 -4.048 1.00 1.00 H new ATOM 0 HZ1 LYS A 97 10.601 11.785 -3.203 1.00 1.00 H new ATOM 0 HZ2 LYS A 97 9.018 12.325 -2.915 1.00 1.00 H new ATOM 0 HZ3 LYS A 97 9.938 11.677 -1.644 1.00 1.00 H new ATOM 323 N GLY A 98 10.628 6.718 2.263 1.00 1.00 N ATOM 324 CA GLY A 98 11.336 5.494 2.682 1.00 1.00 C ATOM 325 C GLY A 98 12.799 5.399 2.216 1.00 1.00 C ATOM 326 O GLY A 98 13.442 4.370 2.434 1.00 1.00 O ATOM 0 H GLY A 98 11.007 7.560 2.696 1.00 1.00 H new ATOM 0 HA2 GLY A 98 11.312 5.433 3.770 1.00 1.00 H new ATOM 0 HA3 GLY A 98 10.792 4.629 2.302 1.00 1.00 H new ATOM 330 N GLY A 99 13.330 6.447 1.567 1.00 1.00 N ATOM 331 CA GLY A 99 14.727 6.525 1.116 1.00 1.00 C ATOM 332 C GLY A 99 15.732 6.785 2.248 1.00 1.00 C ATOM 333 O GLY A 99 15.360 6.928 3.415 1.00 1.00 O ATOM 0 H GLY A 99 12.789 7.280 1.337 1.00 1.00 H new ATOM 0 HA2 GLY A 99 14.990 5.592 0.617 1.00 1.00 H new ATOM 0 HA3 GLY A 99 14.816 7.319 0.375 1.00 1.00 H new ATOM 337 N ASN A 100 17.022 6.849 1.899 1.00 1.00 N ATOM 338 CA ASN A 100 18.131 7.145 2.819 1.00 1.00 C ATOM 339 C ASN A 100 18.063 8.591 3.369 1.00 1.00 C ATOM 340 O ASN A 100 18.697 9.508 2.841 1.00 1.00 O ATOM 341 CB ASN A 100 19.460 6.834 2.098 1.00 1.00 C ATOM 342 CG ASN A 100 20.685 7.034 2.987 1.00 1.00 C ATOM 343 OD1 ASN A 100 20.626 6.962 4.209 1.00 1.00 O ATOM 344 ND2 ASN A 100 21.835 7.290 2.402 1.00 1.00 N ATOM 0 H ASN A 100 17.334 6.692 0.941 1.00 1.00 H new ATOM 0 HA ASN A 100 18.055 6.509 3.701 1.00 1.00 H new ATOM 0 HB2 ASN A 100 19.441 5.804 1.742 1.00 1.00 H new ATOM 0 HB3 ASN A 100 19.548 7.473 1.219 1.00 1.00 H new ATOM 0 HD21 ASN A 100 22.674 7.428 2.965 1.00 1.00 H new ATOM 0 HD22 ASN A 100 21.888 7.351 1.385 1.00 1.00 H new ATOM 351 N HIS A 101 17.273 8.790 4.432 1.00 1.00 N ATOM 352 CA HIS A 101 16.991 10.091 5.061 1.00 1.00 C ATOM 353 C HIS A 101 17.760 10.207 6.382 1.00 1.00 C ATOM 354 O HIS A 101 17.282 9.743 7.416 1.00 1.00 O ATOM 355 CB HIS A 101 15.455 10.225 5.210 1.00 1.00 C ATOM 356 CG HIS A 101 14.999 11.609 5.605 1.00 1.00 C ATOM 357 ND1 HIS A 101 14.794 12.076 6.892 1.00 1.00 N ATOM 358 CD2 HIS A 101 14.724 12.637 4.748 1.00 1.00 C ATOM 359 CE1 HIS A 101 14.449 13.381 6.821 1.00 1.00 C ATOM 360 NE2 HIS A 101 14.393 13.738 5.519 1.00 1.00 N ATOM 0 H HIS A 101 16.793 8.020 4.897 1.00 1.00 H new ATOM 0 HA HIS A 101 17.336 10.924 4.448 1.00 1.00 H new ATOM 0 HB2 HIS A 101 14.983 9.953 4.266 1.00 1.00 H new ATOM 0 HB3 HIS A 101 15.108 9.511 5.957 1.00 1.00 H new ATOM 0 HD2 HIS A 101 14.758 12.598 3.669 1.00 1.00 H new ATOM 0 HE1 HIS A 101 14.252 14.029 7.662 1.00 1.00 H new ATOM 0 HE2 HIS A 101 14.148 14.662 5.164 1.00 1.00 H new ATOM 369 N LYS A 102 18.956 10.807 6.359 1.00 1.00 N ATOM 370 CA LYS A 102 19.956 10.843 7.461 1.00 1.00 C ATOM 371 C LYS A 102 19.382 11.081 8.867 1.00 1.00 C ATOM 372 O LYS A 102 19.723 10.345 9.787 1.00 1.00 O ATOM 373 CB LYS A 102 21.033 11.885 7.087 1.00 1.00 C ATOM 374 CG LYS A 102 22.183 12.061 8.094 1.00 1.00 C ATOM 375 CD LYS A 102 23.047 10.806 8.288 1.00 1.00 C ATOM 376 CE LYS A 102 24.247 11.150 9.186 1.00 1.00 C ATOM 377 NZ LYS A 102 25.183 9.997 9.340 1.00 1.00 N ATOM 0 H LYS A 102 19.280 11.310 5.533 1.00 1.00 H new ATOM 0 HA LYS A 102 20.387 9.845 7.545 1.00 1.00 H new ATOM 0 HB2 LYS A 102 21.460 11.606 6.124 1.00 1.00 H new ATOM 0 HB3 LYS A 102 20.545 12.850 6.952 1.00 1.00 H new ATOM 0 HG2 LYS A 102 22.821 12.880 7.761 1.00 1.00 H new ATOM 0 HG3 LYS A 102 21.766 12.354 9.057 1.00 1.00 H new ATOM 0 HD2 LYS A 102 22.456 10.010 8.740 1.00 1.00 H new ATOM 0 HD3 LYS A 102 23.394 10.437 7.323 1.00 1.00 H new ATOM 0 HE2 LYS A 102 24.784 11.998 8.763 1.00 1.00 H new ATOM 0 HE3 LYS A 102 23.888 11.458 10.168 1.00 1.00 H new ATOM 0 HZ1 LYS A 102 25.977 10.274 9.953 1.00 1.00 H new ATOM 0 HZ2 LYS A 102 24.678 9.195 9.768 1.00 1.00 H new ATOM 0 HZ3 LYS A 102 25.547 9.718 8.407 1.00 1.00 H new ATOM 391 N THR A 103 18.447 12.020 9.020 1.00 1.00 N ATOM 392 CA THR A 103 17.771 12.317 10.306 1.00 1.00 C ATOM 393 C THR A 103 17.026 11.106 10.884 1.00 1.00 C ATOM 394 O THR A 103 17.093 10.858 12.083 1.00 1.00 O ATOM 395 CB THR A 103 16.801 13.499 10.132 1.00 1.00 C ATOM 396 OG1 THR A 103 17.484 14.571 9.510 1.00 1.00 O ATOM 397 CG2 THR A 103 16.213 14.017 11.443 1.00 1.00 C ATOM 0 H THR A 103 18.126 12.609 8.251 1.00 1.00 H new ATOM 0 HA THR A 103 18.552 12.579 11.020 1.00 1.00 H new ATOM 0 HB THR A 103 15.974 13.126 9.528 1.00 1.00 H new ATOM 0 HG1 THR A 103 16.871 15.327 9.395 1.00 1.00 H new ATOM 0 HG21 THR A 103 15.540 14.849 11.236 1.00 1.00 H new ATOM 0 HG22 THR A 103 15.660 13.217 11.935 1.00 1.00 H new ATOM 0 HG23 THR A 103 17.019 14.355 12.095 1.00 1.00 H new ATOM 405 N LEU A 104 16.368 10.303 10.034 1.00 1.00 N ATOM 406 CA LEU A 104 15.695 9.066 10.455 1.00 1.00 C ATOM 407 C LEU A 104 16.736 8.021 10.863 1.00 1.00 C ATOM 408 O LEU A 104 16.599 7.405 11.913 1.00 1.00 O ATOM 409 CB LEU A 104 14.804 8.557 9.301 1.00 1.00 C ATOM 410 CG LEU A 104 13.991 7.289 9.633 1.00 1.00 C ATOM 411 CD1 LEU A 104 12.943 7.553 10.709 1.00 1.00 C ATOM 412 CD2 LEU A 104 13.266 6.786 8.389 1.00 1.00 C ATOM 0 H LEU A 104 16.288 10.494 9.035 1.00 1.00 H new ATOM 0 HA LEU A 104 15.062 9.259 11.321 1.00 1.00 H new ATOM 0 HB2 LEU A 104 14.114 9.351 9.014 1.00 1.00 H new ATOM 0 HB3 LEU A 104 15.434 8.353 8.435 1.00 1.00 H new ATOM 0 HG LEU A 104 14.701 6.546 9.996 1.00 1.00 H new ATOM 0 HD11 LEU A 104 12.392 6.635 10.914 1.00 1.00 H new ATOM 0 HD12 LEU A 104 13.435 7.892 11.621 1.00 1.00 H new ATOM 0 HD13 LEU A 104 12.252 8.321 10.363 1.00 1.00 H new ATOM 0 HD21 LEU A 104 12.696 5.891 8.637 1.00 1.00 H new ATOM 0 HD22 LEU A 104 12.588 7.558 8.026 1.00 1.00 H new ATOM 0 HD23 LEU A 104 13.995 6.549 7.614 1.00 1.00 H new ATOM 424 N LYS A 105 17.807 7.855 10.073 1.00 1.00 N ATOM 425 CA LYS A 105 18.911 6.932 10.380 1.00 1.00 C ATOM 426 C LYS A 105 19.552 7.231 11.730 1.00 1.00 C ATOM 427 O LYS A 105 19.770 6.319 12.522 1.00 1.00 O ATOM 428 CB LYS A 105 19.958 6.986 9.258 1.00 1.00 C ATOM 429 CG LYS A 105 20.771 5.685 9.199 1.00 1.00 C ATOM 430 CD LYS A 105 21.781 5.702 8.041 1.00 1.00 C ATOM 431 CE LYS A 105 22.538 4.366 7.985 1.00 1.00 C ATOM 432 NZ LYS A 105 23.503 4.319 6.852 1.00 1.00 N ATOM 0 H LYS A 105 17.933 8.361 9.196 1.00 1.00 H new ATOM 0 HA LYS A 105 18.498 5.925 10.443 1.00 1.00 H new ATOM 0 HB2 LYS A 105 19.463 7.153 8.302 1.00 1.00 H new ATOM 0 HB3 LYS A 105 20.628 7.830 9.421 1.00 1.00 H new ATOM 0 HG2 LYS A 105 21.299 5.542 10.142 1.00 1.00 H new ATOM 0 HG3 LYS A 105 20.095 4.838 9.081 1.00 1.00 H new ATOM 0 HD2 LYS A 105 21.263 5.876 7.098 1.00 1.00 H new ATOM 0 HD3 LYS A 105 22.485 6.523 8.174 1.00 1.00 H new ATOM 0 HE2 LYS A 105 23.072 4.212 8.923 1.00 1.00 H new ATOM 0 HE3 LYS A 105 21.824 3.548 7.887 1.00 1.00 H new ATOM 0 HZ1 LYS A 105 23.992 3.401 6.851 1.00 1.00 H new ATOM 0 HZ2 LYS A 105 22.991 4.440 5.955 1.00 1.00 H new ATOM 0 HZ3 LYS A 105 24.201 5.083 6.958 1.00 1.00 H new ATOM 446 N GLU A 106 19.768 8.513 12.022 1.00 1.00 N ATOM 447 CA GLU A 106 20.214 8.954 13.341 1.00 1.00 C ATOM 448 C GLU A 106 19.251 8.523 14.447 1.00 1.00 C ATOM 449 O GLU A 106 19.681 7.970 15.453 1.00 1.00 O ATOM 450 CB GLU A 106 20.414 10.477 13.381 1.00 1.00 C ATOM 451 CG GLU A 106 21.801 10.863 12.879 1.00 1.00 C ATOM 452 CD GLU A 106 22.043 12.377 13.020 1.00 1.00 C ATOM 453 OE1 GLU A 106 22.277 12.843 14.165 1.00 1.00 O ATOM 454 OE2 GLU A 106 22.012 13.105 12.000 1.00 1.00 O ATOM 0 H GLU A 106 19.639 9.272 11.353 1.00 1.00 H new ATOM 0 HA GLU A 106 21.173 8.469 13.524 1.00 1.00 H new ATOM 0 HB2 GLU A 106 19.654 10.963 12.769 1.00 1.00 H new ATOM 0 HB3 GLU A 106 20.280 10.838 14.401 1.00 1.00 H new ATOM 0 HG2 GLU A 106 22.559 10.317 13.441 1.00 1.00 H new ATOM 0 HG3 GLU A 106 21.907 10.571 11.834 1.00 1.00 H new ATOM 461 N TRP A 107 17.947 8.704 14.251 1.00 1.00 N ATOM 462 CA TRP A 107 16.940 8.273 15.226 1.00 1.00 C ATOM 463 C TRP A 107 16.950 6.751 15.434 1.00 1.00 C ATOM 464 O TRP A 107 16.908 6.296 16.578 1.00 1.00 O ATOM 465 CB TRP A 107 15.544 8.794 14.836 1.00 1.00 C ATOM 466 CG TRP A 107 15.349 10.288 14.802 1.00 1.00 C ATOM 467 CD1 TRP A 107 16.295 11.230 15.040 1.00 1.00 C ATOM 468 CD2 TRP A 107 14.129 11.038 14.489 1.00 1.00 C ATOM 469 NE1 TRP A 107 15.754 12.491 14.913 1.00 1.00 N ATOM 470 CE2 TRP A 107 14.428 12.430 14.560 1.00 1.00 C ATOM 471 CE3 TRP A 107 12.799 10.693 14.160 1.00 1.00 C ATOM 472 CZ2 TRP A 107 13.478 13.423 14.311 1.00 1.00 C ATOM 473 CZ3 TRP A 107 11.821 11.688 13.942 1.00 1.00 C ATOM 474 CH2 TRP A 107 12.158 13.055 14.015 1.00 1.00 C ATOM 0 H TRP A 107 17.558 9.149 13.420 1.00 1.00 H new ATOM 0 HA TRP A 107 17.202 8.714 16.188 1.00 1.00 H new ATOM 0 HB2 TRP A 107 15.300 8.399 13.850 1.00 1.00 H new ATOM 0 HB3 TRP A 107 14.820 8.375 15.535 1.00 1.00 H new ATOM 0 HD1 TRP A 107 17.324 11.022 15.293 1.00 1.00 H new ATOM 0 HE1 TRP A 107 16.271 13.357 15.062 1.00 1.00 H new ATOM 0 HE3 TRP A 107 12.526 9.652 14.074 1.00 1.00 H new ATOM 0 HZ2 TRP A 107 13.758 14.466 14.346 1.00 1.00 H new ATOM 0 HZ3 TRP A 107 10.805 11.399 13.717 1.00 1.00 H new ATOM 0 HH2 TRP A 107 11.406 13.812 13.845 1.00 1.00 H new ATOM 485 N LYS A 108 17.085 5.952 14.361 1.00 1.00 N ATOM 486 CA LYS A 108 17.193 4.478 14.435 1.00 1.00 C ATOM 487 C LYS A 108 18.432 4.063 15.232 1.00 1.00 C ATOM 488 O LYS A 108 18.345 3.183 16.083 1.00 1.00 O ATOM 489 CB LYS A 108 17.204 3.848 13.021 1.00 1.00 C ATOM 490 CG LYS A 108 15.897 4.105 12.249 1.00 1.00 C ATOM 491 CD LYS A 108 15.887 3.472 10.845 1.00 1.00 C ATOM 492 CE LYS A 108 14.974 2.239 10.833 1.00 1.00 C ATOM 493 NZ LYS A 108 15.007 1.502 9.535 1.00 1.00 N ATOM 0 H LYS A 108 17.123 6.312 13.407 1.00 1.00 H new ATOM 0 HA LYS A 108 16.314 4.102 14.958 1.00 1.00 H new ATOM 0 HB2 LYS A 108 18.042 4.252 12.454 1.00 1.00 H new ATOM 0 HB3 LYS A 108 17.366 2.774 13.107 1.00 1.00 H new ATOM 0 HG2 LYS A 108 15.059 3.711 12.824 1.00 1.00 H new ATOM 0 HG3 LYS A 108 15.742 5.180 12.157 1.00 1.00 H new ATOM 0 HD2 LYS A 108 15.539 4.199 10.111 1.00 1.00 H new ATOM 0 HD3 LYS A 108 16.899 3.188 10.558 1.00 1.00 H new ATOM 0 HE2 LYS A 108 15.273 1.564 11.635 1.00 1.00 H new ATOM 0 HE3 LYS A 108 13.950 2.550 11.042 1.00 1.00 H new ATOM 0 HZ1 LYS A 108 14.275 0.763 9.537 1.00 1.00 H new ATOM 0 HZ2 LYS A 108 14.828 2.165 8.754 1.00 1.00 H new ATOM 0 HZ3 LYS A 108 15.941 1.063 9.409 1.00 1.00 H new ATOM 507 N ALA A 109 19.554 4.747 15.022 1.00 1.00 N ATOM 508 CA ALA A 109 20.799 4.498 15.755 1.00 1.00 C ATOM 509 C ALA A 109 20.719 4.913 17.240 1.00 1.00 C ATOM 510 O ALA A 109 21.258 4.220 18.108 1.00 1.00 O ATOM 511 CB ALA A 109 21.927 5.242 15.029 1.00 1.00 C ATOM 0 H ALA A 109 19.628 5.496 14.334 1.00 1.00 H new ATOM 0 HA ALA A 109 20.991 3.425 15.768 1.00 1.00 H new ATOM 0 HB1 ALA A 109 22.869 5.075 15.552 1.00 1.00 H new ATOM 0 HB2 ALA A 109 22.009 4.871 14.007 1.00 1.00 H new ATOM 0 HB3 ALA A 109 21.706 6.309 15.011 1.00 1.00 H new ATOM 517 N LYS A 110 20.034 6.029 17.533 1.00 1.00 N ATOM 518 CA LYS A 110 19.939 6.630 18.883 1.00 1.00 C ATOM 519 C LYS A 110 18.881 5.986 19.793 1.00 1.00 C ATOM 520 O LYS A 110 19.106 5.892 21.001 1.00 1.00 O ATOM 521 CB LYS A 110 19.683 8.143 18.756 1.00 1.00 C ATOM 522 CG LYS A 110 20.915 8.900 18.225 1.00 1.00 C ATOM 523 CD LYS A 110 20.570 10.355 17.873 1.00 1.00 C ATOM 524 CE LYS A 110 21.716 10.994 17.075 1.00 1.00 C ATOM 525 NZ LYS A 110 21.472 12.438 16.796 1.00 1.00 N ATOM 0 H LYS A 110 19.518 6.554 16.827 1.00 1.00 H new ATOM 0 HA LYS A 110 20.896 6.439 19.370 1.00 1.00 H new ATOM 0 HB2 LYS A 110 18.839 8.312 18.087 1.00 1.00 H new ATOM 0 HB3 LYS A 110 19.404 8.545 19.730 1.00 1.00 H new ATOM 0 HG2 LYS A 110 21.706 8.883 18.975 1.00 1.00 H new ATOM 0 HG3 LYS A 110 21.303 8.393 17.342 1.00 1.00 H new ATOM 0 HD2 LYS A 110 19.649 10.387 17.290 1.00 1.00 H new ATOM 0 HD3 LYS A 110 20.390 10.925 18.785 1.00 1.00 H new ATOM 0 HE2 LYS A 110 22.648 10.886 17.630 1.00 1.00 H new ATOM 0 HE3 LYS A 110 21.842 10.460 16.133 1.00 1.00 H new ATOM 0 HZ1 LYS A 110 21.750 12.654 15.817 1.00 1.00 H new ATOM 0 HZ2 LYS A 110 20.462 12.651 16.924 1.00 1.00 H new ATOM 0 HZ3 LYS A 110 22.034 13.018 17.451 1.00 1.00 H new ATOM 539 N TRP A 111 17.766 5.512 19.225 1.00 1.00 N ATOM 540 CA TRP A 111 16.584 5.033 19.973 1.00 1.00 C ATOM 541 C TRP A 111 16.050 3.651 19.549 1.00 1.00 C ATOM 542 O TRP A 111 15.138 3.124 20.188 1.00 1.00 O ATOM 543 CB TRP A 111 15.493 6.117 19.933 1.00 1.00 C ATOM 544 CG TRP A 111 15.897 7.375 20.649 1.00 1.00 C ATOM 545 CD1 TRP A 111 16.093 7.474 21.983 1.00 1.00 C ATOM 546 CD2 TRP A 111 16.280 8.673 20.100 1.00 1.00 C ATOM 547 NE1 TRP A 111 16.592 8.726 22.292 1.00 1.00 N ATOM 548 CE2 TRP A 111 16.761 9.496 21.166 1.00 1.00 C ATOM 549 CE3 TRP A 111 16.312 9.230 18.804 1.00 1.00 C ATOM 550 CZ2 TRP A 111 17.279 10.783 20.954 1.00 1.00 C ATOM 551 CZ3 TRP A 111 16.845 10.517 18.582 1.00 1.00 C ATOM 552 CH2 TRP A 111 17.324 11.293 19.649 1.00 1.00 C ATOM 0 H TRP A 111 17.652 5.447 18.214 1.00 1.00 H new ATOM 0 HA TRP A 111 16.910 4.865 21.000 1.00 1.00 H new ATOM 0 HB2 TRP A 111 15.260 6.354 18.895 1.00 1.00 H new ATOM 0 HB3 TRP A 111 14.581 5.725 20.383 1.00 1.00 H new ATOM 0 HD1 TRP A 111 15.890 6.692 22.700 1.00 1.00 H new ATOM 0 HE1 TRP A 111 16.808 9.039 23.238 1.00 1.00 H new ATOM 0 HE3 TRP A 111 15.923 8.663 17.971 1.00 1.00 H new ATOM 0 HZ2 TRP A 111 17.638 11.372 21.785 1.00 1.00 H new ATOM 0 HZ3 TRP A 111 16.885 10.911 17.577 1.00 1.00 H new ATOM 0 HH2 TRP A 111 17.725 12.279 19.465 1.00 1.00 H new ATOM 563 N GLY A 112 16.643 3.033 18.522 1.00 1.00 N ATOM 564 CA GLY A 112 16.369 1.659 18.082 1.00 1.00 C ATOM 565 C GLY A 112 15.500 1.610 16.819 1.00 1.00 C ATOM 566 O GLY A 112 14.430 2.223 16.798 1.00 1.00 O ATOM 0 H GLY A 112 17.354 3.492 17.953 1.00 1.00 H new ATOM 0 HA2 GLY A 112 17.312 1.147 17.891 1.00 1.00 H new ATOM 0 HA3 GLY A 112 15.869 1.117 18.885 1.00 1.00 H new ATOM 570 N PRO A 113 15.891 0.865 15.766 1.00 1.00 N ATOM 571 CA PRO A 113 15.154 0.830 14.504 1.00 1.00 C ATOM 572 C PRO A 113 13.726 0.290 14.643 1.00 1.00 C ATOM 573 O PRO A 113 12.824 0.805 13.993 1.00 1.00 O ATOM 574 CB PRO A 113 16.003 -0.008 13.539 1.00 1.00 C ATOM 575 CG PRO A 113 16.966 -0.775 14.435 1.00 1.00 C ATOM 576 CD PRO A 113 17.131 0.115 15.654 1.00 1.00 C ATOM 0 HA PRO A 113 15.008 1.843 14.128 1.00 1.00 H new ATOM 0 HB2 PRO A 113 15.383 -0.686 12.953 1.00 1.00 H new ATOM 0 HB3 PRO A 113 16.539 0.625 12.832 1.00 1.00 H new ATOM 0 HG2 PRO A 113 16.565 -1.752 14.706 1.00 1.00 H new ATOM 0 HG3 PRO A 113 17.920 -0.949 13.937 1.00 1.00 H new ATOM 0 HD2 PRO A 113 17.312 -0.479 16.550 1.00 1.00 H new ATOM 0 HD3 PRO A 113 17.984 0.784 15.538 1.00 1.00 H new ATOM 584 N GLU A 114 13.490 -0.690 15.520 1.00 1.00 N ATOM 585 CA GLU A 114 12.156 -1.255 15.750 1.00 1.00 C ATOM 586 C GLU A 114 11.214 -0.256 16.436 1.00 1.00 C ATOM 587 O GLU A 114 10.045 -0.134 16.066 1.00 1.00 O ATOM 588 CB GLU A 114 12.264 -2.530 16.605 1.00 1.00 C ATOM 589 CG GLU A 114 12.954 -3.676 15.855 1.00 1.00 C ATOM 590 CD GLU A 114 12.978 -4.955 16.711 1.00 1.00 C ATOM 591 OE1 GLU A 114 13.930 -5.148 17.505 1.00 1.00 O ATOM 592 OE2 GLU A 114 12.044 -5.788 16.593 1.00 1.00 O ATOM 0 H GLU A 114 14.220 -1.115 16.092 1.00 1.00 H new ATOM 0 HA GLU A 114 11.734 -1.494 14.774 1.00 1.00 H new ATOM 0 HB2 GLU A 114 12.820 -2.308 17.516 1.00 1.00 H new ATOM 0 HB3 GLU A 114 11.266 -2.846 16.909 1.00 1.00 H new ATOM 0 HG2 GLU A 114 12.431 -3.870 14.918 1.00 1.00 H new ATOM 0 HG3 GLU A 114 13.973 -3.386 15.598 1.00 1.00 H new ATOM 599 N ALA A 115 11.742 0.505 17.399 1.00 1.00 N ATOM 600 CA ALA A 115 11.009 1.590 18.058 1.00 1.00 C ATOM 601 C ALA A 115 10.665 2.703 17.057 1.00 1.00 C ATOM 602 O ALA A 115 9.503 3.090 16.926 1.00 1.00 O ATOM 603 CB ALA A 115 11.857 2.125 19.218 1.00 1.00 C ATOM 0 H ALA A 115 12.694 0.385 17.745 1.00 1.00 H new ATOM 0 HA ALA A 115 10.065 1.211 18.450 1.00 1.00 H new ATOM 0 HB1 ALA A 115 11.322 2.933 19.717 1.00 1.00 H new ATOM 0 HB2 ALA A 115 12.047 1.322 19.930 1.00 1.00 H new ATOM 0 HB3 ALA A 115 12.805 2.500 18.833 1.00 1.00 H new ATOM 609 N VAL A 116 11.654 3.163 16.286 1.00 1.00 N ATOM 610 CA VAL A 116 11.470 4.220 15.283 1.00 1.00 C ATOM 611 C VAL A 116 10.520 3.792 14.161 1.00 1.00 C ATOM 612 O VAL A 116 9.655 4.567 13.771 1.00 1.00 O ATOM 613 CB VAL A 116 12.832 4.670 14.741 1.00 1.00 C ATOM 614 CG1 VAL A 116 12.705 5.685 13.601 1.00 1.00 C ATOM 615 CG2 VAL A 116 13.665 5.324 15.853 1.00 1.00 C ATOM 0 H VAL A 116 12.610 2.812 16.339 1.00 1.00 H new ATOM 0 HA VAL A 116 10.995 5.072 15.770 1.00 1.00 H new ATOM 0 HB VAL A 116 13.317 3.770 14.364 1.00 1.00 H new ATOM 0 HG11 VAL A 116 13.699 5.970 13.255 1.00 1.00 H new ATOM 0 HG12 VAL A 116 12.148 5.239 12.777 1.00 1.00 H new ATOM 0 HG13 VAL A 116 12.178 6.570 13.959 1.00 1.00 H new ATOM 0 HG21 VAL A 116 14.628 5.637 15.450 1.00 1.00 H new ATOM 0 HG22 VAL A 116 13.134 6.193 16.242 1.00 1.00 H new ATOM 0 HG23 VAL A 116 13.824 4.607 16.658 1.00 1.00 H new ATOM 625 N GLU A 117 10.591 2.552 13.669 1.00 1.00 N ATOM 626 CA GLU A 117 9.613 2.042 12.693 1.00 1.00 C ATOM 627 C GLU A 117 8.202 1.918 13.295 1.00 1.00 C ATOM 628 O GLU A 117 7.213 2.043 12.572 1.00 1.00 O ATOM 629 CB GLU A 117 10.084 0.701 12.105 1.00 1.00 C ATOM 630 CG GLU A 117 11.213 0.921 11.084 1.00 1.00 C ATOM 631 CD GLU A 117 11.824 -0.386 10.529 1.00 1.00 C ATOM 632 OE1 GLU A 117 11.161 -1.451 10.534 1.00 1.00 O ATOM 633 OE2 GLU A 117 12.978 -0.333 10.036 1.00 1.00 O ATOM 0 H GLU A 117 11.313 1.880 13.928 1.00 1.00 H new ATOM 0 HA GLU A 117 9.549 2.771 11.885 1.00 1.00 H new ATOM 0 HB2 GLU A 117 10.433 0.050 12.906 1.00 1.00 H new ATOM 0 HB3 GLU A 117 9.247 0.195 11.625 1.00 1.00 H new ATOM 0 HG2 GLU A 117 10.827 1.511 10.253 1.00 1.00 H new ATOM 0 HG3 GLU A 117 12.003 1.509 11.552 1.00 1.00 H new ATOM 640 N SER A 118 8.089 1.757 14.618 1.00 1.00 N ATOM 641 CA SER A 118 6.807 1.845 15.337 1.00 1.00 C ATOM 642 C SER A 118 6.300 3.295 15.488 1.00 1.00 C ATOM 643 O SER A 118 5.095 3.498 15.647 1.00 1.00 O ATOM 644 CB SER A 118 6.868 1.169 16.710 1.00 1.00 C ATOM 645 OG SER A 118 7.317 -0.176 16.619 1.00 1.00 O ATOM 0 H SER A 118 8.885 1.561 15.225 1.00 1.00 H new ATOM 0 HA SER A 118 6.092 1.306 14.715 1.00 1.00 H new ATOM 0 HB2 SER A 118 7.536 1.731 17.362 1.00 1.00 H new ATOM 0 HB3 SER A 118 5.880 1.192 17.170 1.00 1.00 H new ATOM 0 HG SER A 118 8.280 -0.188 16.438 1.00 1.00 H new ATOM 651 N TRP A 119 7.172 4.312 15.387 1.00 1.00 N ATOM 652 CA TRP A 119 6.773 5.731 15.300 1.00 1.00 C ATOM 653 C TRP A 119 6.174 6.109 13.929 1.00 1.00 C ATOM 654 O TRP A 119 5.556 7.171 13.808 1.00 1.00 O ATOM 655 CB TRP A 119 7.956 6.681 15.584 1.00 1.00 C ATOM 656 CG TRP A 119 8.769 6.520 16.841 1.00 1.00 C ATOM 657 CD1 TRP A 119 8.422 5.804 17.934 1.00 1.00 C ATOM 658 CD2 TRP A 119 10.064 7.132 17.164 1.00 1.00 C ATOM 659 NE1 TRP A 119 9.422 5.882 18.882 1.00 1.00 N ATOM 660 CE2 TRP A 119 10.458 6.688 18.462 1.00 1.00 C ATOM 661 CE3 TRP A 119 10.958 8.005 16.492 1.00 1.00 C ATOM 662 CZ2 TRP A 119 11.667 7.070 19.058 1.00 1.00 C ATOM 663 CZ3 TRP A 119 12.148 8.441 17.105 1.00 1.00 C ATOM 664 CH2 TRP A 119 12.511 7.969 18.380 1.00 1.00 C ATOM 0 H TRP A 119 8.182 4.174 15.363 1.00 1.00 H new ATOM 0 HA TRP A 119 6.005 5.850 16.064 1.00 1.00 H new ATOM 0 HB2 TRP A 119 8.643 6.603 14.742 1.00 1.00 H new ATOM 0 HB3 TRP A 119 7.563 7.698 15.581 1.00 1.00 H new ATOM 0 HD1 TRP A 119 7.500 5.253 18.048 1.00 1.00 H new ATOM 0 HE1 TRP A 119 9.397 5.403 19.782 1.00 1.00 H new ATOM 0 HE3 TRP A 119 10.722 8.341 15.493 1.00 1.00 H new ATOM 0 HZ2 TRP A 119 11.948 6.680 20.025 1.00 1.00 H new ATOM 0 HZ3 TRP A 119 12.788 9.144 16.592 1.00 1.00 H new ATOM 0 HH2 TRP A 119 13.434 8.295 18.836 1.00 1.00 H new ATOM 675 N ALA A 120 6.373 5.285 12.888 1.00 1.00 N ATOM 676 CA ALA A 120 5.915 5.580 11.527 1.00 1.00 C ATOM 677 C ALA A 120 4.375 5.682 11.406 1.00 1.00 C ATOM 678 O ALA A 120 3.630 4.898 12.005 1.00 1.00 O ATOM 679 CB ALA A 120 6.447 4.524 10.547 1.00 1.00 C ATOM 0 H ALA A 120 6.859 4.392 12.970 1.00 1.00 H new ATOM 0 HA ALA A 120 6.316 6.562 11.274 1.00 1.00 H new ATOM 0 HB1 ALA A 120 6.100 4.755 9.540 1.00 1.00 H new ATOM 0 HB2 ALA A 120 7.537 4.527 10.565 1.00 1.00 H new ATOM 0 HB3 ALA A 120 6.083 3.539 10.840 1.00 1.00 H new ATOM 685 N THR A 121 3.901 6.591 10.543 1.00 1.00 N ATOM 686 CA THR A 121 2.496 6.759 10.131 1.00 1.00 C ATOM 687 C THR A 121 2.397 7.039 8.637 1.00 1.00 C ATOM 688 O THR A 121 2.970 7.993 8.118 1.00 1.00 O ATOM 689 CB THR A 121 1.790 7.890 10.906 1.00 1.00 C ATOM 690 OG1 THR A 121 2.635 8.996 11.168 1.00 1.00 O ATOM 691 CG2 THR A 121 1.250 7.429 12.255 1.00 1.00 C ATOM 0 H THR A 121 4.517 7.265 10.089 1.00 1.00 H new ATOM 0 HA THR A 121 1.993 5.820 10.363 1.00 1.00 H new ATOM 0 HB THR A 121 0.975 8.187 10.246 1.00 1.00 H new ATOM 0 HG1 THR A 121 2.705 9.132 12.136 1.00 1.00 H new ATOM 0 HG21 THR A 121 0.763 8.265 12.757 1.00 1.00 H new ATOM 0 HG22 THR A 121 0.528 6.627 12.103 1.00 1.00 H new ATOM 0 HG23 THR A 121 2.072 7.065 12.871 1.00 1.00 H new ATOM 699 N LEU A 122 1.677 6.174 7.926 1.00 1.00 N ATOM 700 CA LEU A 122 1.403 6.302 6.495 1.00 1.00 C ATOM 701 C LEU A 122 0.371 7.412 6.238 1.00 1.00 C ATOM 702 O LEU A 122 -0.785 7.305 6.661 1.00 1.00 O ATOM 703 CB LEU A 122 0.900 4.938 5.987 1.00 1.00 C ATOM 704 CG LEU A 122 2.019 3.886 5.860 1.00 1.00 C ATOM 705 CD1 LEU A 122 1.414 2.492 5.693 1.00 1.00 C ATOM 706 CD2 LEU A 122 2.901 4.162 4.639 1.00 1.00 C ATOM 0 H LEU A 122 1.256 5.342 8.340 1.00 1.00 H new ATOM 0 HA LEU A 122 2.309 6.583 5.957 1.00 1.00 H new ATOM 0 HB2 LEU A 122 0.135 4.564 6.667 1.00 1.00 H new ATOM 0 HB3 LEU A 122 0.425 5.072 5.015 1.00 1.00 H new ATOM 0 HG LEU A 122 2.620 3.940 6.768 1.00 1.00 H new ATOM 0 HD11 LEU A 122 2.214 1.757 5.604 1.00 1.00 H new ATOM 0 HD12 LEU A 122 0.799 2.256 6.561 1.00 1.00 H new ATOM 0 HD13 LEU A 122 0.798 2.468 4.794 1.00 1.00 H new ATOM 0 HD21 LEU A 122 3.682 3.404 4.575 1.00 1.00 H new ATOM 0 HD22 LEU A 122 2.292 4.132 3.736 1.00 1.00 H new ATOM 0 HD23 LEU A 122 3.359 5.147 4.736 1.00 1.00 H new ATOM 718 N LEU A 123 0.787 8.480 5.552 1.00 1.00 N ATOM 719 CA LEU A 123 -0.098 9.582 5.163 1.00 1.00 C ATOM 720 C LEU A 123 -0.998 9.203 3.966 1.00 1.00 C ATOM 721 O LEU A 123 -0.695 8.284 3.200 1.00 1.00 O ATOM 722 CB LEU A 123 0.741 10.837 4.843 1.00 1.00 C ATOM 723 CG LEU A 123 1.701 11.317 5.954 1.00 1.00 C ATOM 724 CD1 LEU A 123 2.255 12.688 5.575 1.00 1.00 C ATOM 725 CD2 LEU A 123 1.008 11.453 7.313 1.00 1.00 C ATOM 0 H LEU A 123 1.753 8.605 5.249 1.00 1.00 H new ATOM 0 HA LEU A 123 -0.759 9.797 6.002 1.00 1.00 H new ATOM 0 HB2 LEU A 123 1.327 10.638 3.946 1.00 1.00 H new ATOM 0 HB3 LEU A 123 0.059 11.653 4.603 1.00 1.00 H new ATOM 0 HG LEU A 123 2.488 10.568 6.043 1.00 1.00 H new ATOM 0 HD11 LEU A 123 2.934 13.034 6.354 1.00 1.00 H new ATOM 0 HD12 LEU A 123 2.794 12.614 4.631 1.00 1.00 H new ATOM 0 HD13 LEU A 123 1.433 13.396 5.469 1.00 1.00 H new ATOM 0 HD21 LEU A 123 1.729 11.793 8.057 1.00 1.00 H new ATOM 0 HD22 LEU A 123 0.196 12.177 7.237 1.00 1.00 H new ATOM 0 HD23 LEU A 123 0.605 10.486 7.614 1.00 1.00 H new