USER MOD reduce.3.24.130724 H: found=0, std=0, add=340, rem=0, adj=9 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= 0.723 K(o=1.4,f=0.83) USER MOD Set 1.2: A 121 THR OG1 : rot -130:sc= 0.638 USER MOD Set 2.1: A 87 ASN : amide:sc= 1.68 K(o=2.2,f=-3.5!) USER MOD Set 2.2: A 89 HIS : no HE2:sc= 0.539 K(o=2.2,f=-2.6!) 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 90 THR OG1 : rot 180:sc= 0.024 USER MOD Single : A 96 THR OG1 : rot 180:sc= 0.394 USER MOD Single : A 97 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 100 ASN : amide:sc= 0 K(o=0,f=-0.53) 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= 0.00287 USER MOD Single : A 105 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 108 LYS NZ :NH3+ -171:sc= 1.22 (180deg=1.19) USER MOD Single : A 110 LYS NZ :NH3+ 161:sc= 1.25 (180deg=0.941) USER MOD Single : A 118 SER OG : rot 72:sc= 1.09 USER MOD ----------------------------------------------------------------- ATOM 57 N VAL A 82 3.912 8.304 1.724 1.00 1.00 N ATOM 58 CA VAL A 82 4.829 8.926 2.692 1.00 1.00 C ATOM 59 C VAL A 82 4.649 8.336 4.092 1.00 1.00 C ATOM 60 O VAL A 82 3.522 8.192 4.567 1.00 1.00 O ATOM 61 CB VAL A 82 4.563 10.443 2.750 1.00 1.00 C ATOM 62 CG1 VAL A 82 5.337 11.167 3.864 1.00 1.00 C ATOM 63 CG2 VAL A 82 4.955 11.108 1.422 1.00 1.00 C ATOM 0 HA VAL A 82 5.849 8.730 2.363 1.00 1.00 H new ATOM 0 HB VAL A 82 3.496 10.535 2.954 1.00 1.00 H new ATOM 0 HG11 VAL A 82 5.098 12.230 3.841 1.00 1.00 H new ATOM 0 HG12 VAL A 82 5.055 10.752 4.832 1.00 1.00 H new ATOM 0 HG13 VAL A 82 6.408 11.032 3.710 1.00 1.00 H new ATOM 0 HG21 VAL A 82 4.761 12.179 1.480 1.00 1.00 H new ATOM 0 HG22 VAL A 82 6.015 10.941 1.231 1.00 1.00 H new ATOM 0 HG23 VAL A 82 4.368 10.676 0.612 1.00 1.00 H new ATOM 73 N LYS A 83 5.761 8.067 4.782 1.00 1.00 N ATOM 74 CA LYS A 83 5.801 7.727 6.204 1.00 1.00 C ATOM 75 C LYS A 83 6.256 8.961 6.978 1.00 1.00 C ATOM 76 O LYS A 83 7.360 9.471 6.786 1.00 1.00 O ATOM 77 CB LYS A 83 6.734 6.534 6.480 1.00 1.00 C ATOM 78 CG LYS A 83 6.065 5.193 6.143 1.00 1.00 C ATOM 79 CD LYS A 83 6.989 4.014 6.492 1.00 1.00 C ATOM 80 CE LYS A 83 6.209 2.691 6.464 1.00 1.00 C ATOM 81 NZ LYS A 83 7.103 1.516 6.693 1.00 1.00 N ATOM 0 H LYS A 83 6.686 8.081 4.352 1.00 1.00 H new ATOM 0 HA LYS A 83 4.805 7.425 6.528 1.00 1.00 H new ATOM 0 HB2 LYS A 83 7.646 6.643 5.892 1.00 1.00 H new ATOM 0 HB3 LYS A 83 7.029 6.539 7.529 1.00 1.00 H new ATOM 0 HG2 LYS A 83 5.129 5.101 6.693 1.00 1.00 H new ATOM 0 HG3 LYS A 83 5.816 5.163 5.082 1.00 1.00 H new ATOM 0 HD2 LYS A 83 7.816 3.970 5.783 1.00 1.00 H new ATOM 0 HD3 LYS A 83 7.424 4.165 7.480 1.00 1.00 H new ATOM 0 HE2 LYS A 83 5.432 2.711 7.228 1.00 1.00 H new ATOM 0 HE3 LYS A 83 5.708 2.585 5.502 1.00 1.00 H new ATOM 0 HZ1 LYS A 83 6.541 0.642 6.667 1.00 1.00 H new ATOM 0 HZ2 LYS A 83 7.830 1.483 5.950 1.00 1.00 H new ATOM 0 HZ3 LYS A 83 7.562 1.605 7.622 1.00 1.00 H new ATOM 95 N GLN A 84 5.373 9.454 7.831 1.00 1.00 N ATOM 96 CA GLN A 84 5.655 10.475 8.834 1.00 1.00 C ATOM 97 C GLN A 84 6.226 9.762 10.068 1.00 1.00 C ATOM 98 O GLN A 84 5.811 8.652 10.391 1.00 1.00 O ATOM 99 CB GLN A 84 4.333 11.198 9.132 1.00 1.00 C ATOM 100 CG GLN A 84 4.354 12.141 10.344 1.00 1.00 C ATOM 101 CD GLN A 84 2.966 12.711 10.627 1.00 1.00 C ATOM 102 OE1 GLN A 84 2.699 13.893 10.454 1.00 1.00 O ATOM 103 NE2 GLN A 84 2.028 11.895 11.065 1.00 1.00 N ATOM 0 H GLN A 84 4.402 9.144 7.847 1.00 1.00 H new ATOM 0 HA GLN A 84 6.383 11.215 8.503 1.00 1.00 H new ATOM 0 HB2 GLN A 84 4.047 11.773 8.251 1.00 1.00 H new ATOM 0 HB3 GLN A 84 3.557 10.449 9.290 1.00 1.00 H new ATOM 0 HG2 GLN A 84 4.714 11.602 11.221 1.00 1.00 H new ATOM 0 HG3 GLN A 84 5.054 12.956 10.161 1.00 1.00 H new ATOM 0 HE21 GLN A 84 2.239 10.908 11.213 1.00 1.00 H new ATOM 0 HE22 GLN A 84 1.091 12.251 11.256 1.00 1.00 H new ATOM 112 N TYR A 85 7.142 10.414 10.776 1.00 1.00 N ATOM 113 CA TYR A 85 7.719 9.937 12.035 1.00 1.00 C ATOM 114 C TYR A 85 7.760 11.092 13.042 1.00 1.00 C ATOM 115 O TYR A 85 7.942 12.243 12.645 1.00 1.00 O ATOM 116 CB TYR A 85 9.145 9.407 11.803 1.00 1.00 C ATOM 117 CG TYR A 85 9.288 8.178 10.923 1.00 1.00 C ATOM 118 CD1 TYR A 85 9.314 8.302 9.518 1.00 1.00 C ATOM 119 CD2 TYR A 85 9.496 6.921 11.517 1.00 1.00 C ATOM 120 CE1 TYR A 85 9.545 7.168 8.713 1.00 1.00 C ATOM 121 CE2 TYR A 85 9.743 5.788 10.717 1.00 1.00 C ATOM 122 CZ TYR A 85 9.763 5.906 9.312 1.00 1.00 C ATOM 123 OH TYR A 85 10.009 4.802 8.551 1.00 1.00 O ATOM 0 H TYR A 85 7.517 11.316 10.484 1.00 1.00 H new ATOM 0 HA TYR A 85 7.102 9.127 12.425 1.00 1.00 H new ATOM 0 HB2 TYR A 85 9.737 10.209 11.363 1.00 1.00 H new ATOM 0 HB3 TYR A 85 9.585 9.181 12.774 1.00 1.00 H new ATOM 0 HD1 TYR A 85 9.157 9.267 9.059 1.00 1.00 H new ATOM 0 HD2 TYR A 85 9.466 6.823 12.592 1.00 1.00 H new ATOM 0 HE1 TYR A 85 9.555 7.263 7.637 1.00 1.00 H new ATOM 0 HE2 TYR A 85 9.917 4.828 11.180 1.00 1.00 H new ATOM 0 HH TYR A 85 10.135 4.024 9.134 1.00 1.00 H new ATOM 133 N LYS A 86 7.654 10.780 14.337 1.00 1.00 N ATOM 134 CA LYS A 86 7.740 11.739 15.451 1.00 1.00 C ATOM 135 C LYS A 86 8.677 11.199 16.528 1.00 1.00 C ATOM 136 O LYS A 86 8.588 10.024 16.874 1.00 1.00 O ATOM 137 CB LYS A 86 6.325 11.987 16.010 1.00 1.00 C ATOM 138 CG LYS A 86 6.295 13.007 17.163 1.00 1.00 C ATOM 139 CD LYS A 86 4.851 13.334 17.576 1.00 1.00 C ATOM 140 CE LYS A 86 4.845 14.363 18.720 1.00 1.00 C ATOM 141 NZ LYS A 86 3.455 14.707 19.142 1.00 1.00 N ATOM 0 H LYS A 86 7.501 9.822 14.653 1.00 1.00 H new ATOM 0 HA LYS A 86 8.147 12.687 15.101 1.00 1.00 H new ATOM 0 HB2 LYS A 86 5.681 12.340 15.205 1.00 1.00 H new ATOM 0 HB3 LYS A 86 5.909 11.042 16.359 1.00 1.00 H new ATOM 0 HG2 LYS A 86 6.840 12.609 18.019 1.00 1.00 H new ATOM 0 HG3 LYS A 86 6.805 13.921 16.858 1.00 1.00 H new ATOM 0 HD2 LYS A 86 4.301 13.727 16.721 1.00 1.00 H new ATOM 0 HD3 LYS A 86 4.341 12.424 17.893 1.00 1.00 H new ATOM 0 HE2 LYS A 86 5.396 13.964 19.572 1.00 1.00 H new ATOM 0 HE3 LYS A 86 5.363 15.267 18.400 1.00 1.00 H new ATOM 0 HZ1 LYS A 86 3.489 15.403 19.914 1.00 1.00 H new ATOM 0 HZ2 LYS A 86 2.937 15.110 18.335 1.00 1.00 H new ATOM 0 HZ3 LYS A 86 2.969 13.848 19.471 1.00 1.00 H new ATOM 155 N ASN A 87 9.523 12.061 17.088 1.00 1.00 N ATOM 156 CA ASN A 87 10.474 11.713 18.148 1.00 1.00 C ATOM 157 C ASN A 87 10.091 12.406 19.473 1.00 1.00 C ATOM 158 O ASN A 87 10.525 13.532 19.724 1.00 1.00 O ATOM 159 CB ASN A 87 11.908 12.032 17.692 1.00 1.00 C ATOM 160 CG ASN A 87 12.961 11.465 18.632 1.00 1.00 C ATOM 161 OD1 ASN A 87 12.685 10.989 19.730 1.00 1.00 O ATOM 162 ND2 ASN A 87 14.204 11.458 18.222 1.00 1.00 N ATOM 0 H ASN A 87 9.570 13.042 16.814 1.00 1.00 H new ATOM 0 HA ASN A 87 10.432 10.641 18.341 1.00 1.00 H new ATOM 0 HB2 ASN A 87 12.065 11.629 16.691 1.00 1.00 H new ATOM 0 HB3 ASN A 87 12.032 13.113 17.624 1.00 1.00 H new ATOM 0 HD21 ASN A 87 14.934 11.059 18.813 1.00 1.00 H new ATOM 0 HD22 ASN A 87 14.443 11.851 17.312 1.00 1.00 H new ATOM 169 N PRO A 88 9.284 11.770 20.348 1.00 1.00 N ATOM 170 CA PRO A 88 8.804 12.395 21.590 1.00 1.00 C ATOM 171 C PRO A 88 9.916 12.777 22.591 1.00 1.00 C ATOM 172 O PRO A 88 9.676 13.574 23.499 1.00 1.00 O ATOM 173 CB PRO A 88 7.793 11.403 22.182 1.00 1.00 C ATOM 174 CG PRO A 88 8.188 10.057 21.577 1.00 1.00 C ATOM 175 CD PRO A 88 8.694 10.443 20.192 1.00 1.00 C ATOM 0 HA PRO A 88 8.349 13.360 21.368 1.00 1.00 H new ATOM 0 HB2 PRO A 88 7.847 11.381 23.270 1.00 1.00 H new ATOM 0 HB3 PRO A 88 6.770 11.673 21.919 1.00 1.00 H new ATOM 0 HG2 PRO A 88 8.960 9.560 22.165 1.00 1.00 H new ATOM 0 HG3 PRO A 88 7.340 9.374 21.522 1.00 1.00 H new ATOM 0 HD2 PRO A 88 9.431 9.726 19.829 1.00 1.00 H new ATOM 0 HD3 PRO A 88 7.880 10.458 19.467 1.00 1.00 H new ATOM 183 N HIS A 89 11.146 12.265 22.411 1.00 1.00 N ATOM 184 CA HIS A 89 12.333 12.643 23.203 1.00 1.00 C ATOM 185 C HIS A 89 12.823 14.079 22.935 1.00 1.00 C ATOM 186 O HIS A 89 13.466 14.674 23.801 1.00 1.00 O ATOM 187 CB HIS A 89 13.466 11.633 22.946 1.00 1.00 C ATOM 188 CG HIS A 89 13.015 10.203 23.102 1.00 1.00 C ATOM 189 ND1 HIS A 89 12.665 9.343 22.076 1.00 1.00 N ATOM 190 CD2 HIS A 89 12.813 9.551 24.286 1.00 1.00 C ATOM 191 CE1 HIS A 89 12.245 8.187 22.632 1.00 1.00 C ATOM 192 NE2 HIS A 89 12.336 8.290 23.975 1.00 1.00 N ATOM 0 H HIS A 89 11.348 11.564 21.698 1.00 1.00 H new ATOM 0 HA HIS A 89 12.034 12.619 24.251 1.00 1.00 H new ATOM 0 HB2 HIS A 89 13.856 11.779 21.939 1.00 1.00 H new ATOM 0 HB3 HIS A 89 14.286 11.829 23.637 1.00 1.00 H new ATOM 0 HD1 HIS A 89 12.715 9.546 21.078 1.00 1.00 H new ATOM 0 HD2 HIS A 89 12.992 9.945 25.276 1.00 1.00 H new ATOM 0 HE1 HIS A 89 11.894 7.321 22.091 1.00 1.00 H new ATOM 201 N THR A 90 12.503 14.636 21.760 1.00 1.00 N ATOM 202 CA THR A 90 12.938 15.977 21.310 1.00 1.00 C ATOM 203 C THR A 90 11.778 16.879 20.861 1.00 1.00 C ATOM 204 O THR A 90 11.915 18.104 20.863 1.00 1.00 O ATOM 205 CB THR A 90 13.931 15.863 20.144 1.00 1.00 C ATOM 206 OG1 THR A 90 13.278 15.304 19.028 1.00 1.00 O ATOM 207 CG2 THR A 90 15.118 14.954 20.467 1.00 1.00 C ATOM 0 H THR A 90 11.919 14.159 21.073 1.00 1.00 H new ATOM 0 HA THR A 90 13.407 16.435 22.181 1.00 1.00 H new ATOM 0 HB THR A 90 14.298 16.870 19.948 1.00 1.00 H new ATOM 0 HG1 THR A 90 13.909 15.232 18.282 1.00 1.00 H new ATOM 0 HG21 THR A 90 15.787 14.910 19.608 1.00 1.00 H new ATOM 0 HG22 THR A 90 15.657 15.351 21.327 1.00 1.00 H new ATOM 0 HG23 THR A 90 14.757 13.952 20.697 1.00 1.00 H new ATOM 215 N GLY A 91 10.638 16.288 20.485 1.00 1.00 N ATOM 216 CA GLY A 91 9.457 16.972 19.947 1.00 1.00 C ATOM 217 C GLY A 91 9.425 17.040 18.411 1.00 1.00 C ATOM 218 O GLY A 91 8.441 17.519 17.844 1.00 1.00 O ATOM 0 H GLY A 91 10.508 15.278 20.550 1.00 1.00 H new ATOM 0 HA2 GLY A 91 8.561 16.460 20.297 1.00 1.00 H new ATOM 0 HA3 GLY A 91 9.422 17.985 20.347 1.00 1.00 H new ATOM 222 N GLU A 92 10.481 16.580 17.728 1.00 1.00 N ATOM 223 CA GLU A 92 10.591 16.616 16.266 1.00 1.00 C ATOM 224 C GLU A 92 9.592 15.728 15.516 1.00 1.00 C ATOM 225 O GLU A 92 9.197 14.661 15.983 1.00 1.00 O ATOM 226 CB GLU A 92 12.004 16.192 15.843 1.00 1.00 C ATOM 227 CG GLU A 92 12.871 17.416 15.604 1.00 1.00 C ATOM 228 CD GLU A 92 14.363 17.052 15.473 1.00 1.00 C ATOM 229 OE1 GLU A 92 14.986 16.652 16.488 1.00 1.00 O ATOM 230 OE2 GLU A 92 14.932 17.191 14.362 1.00 1.00 O ATOM 0 H GLU A 92 11.295 16.166 18.183 1.00 1.00 H new ATOM 0 HA GLU A 92 10.364 17.647 15.994 1.00 1.00 H new ATOM 0 HB2 GLU A 92 12.450 15.567 16.616 1.00 1.00 H new ATOM 0 HB3 GLU A 92 11.954 15.590 14.936 1.00 1.00 H new ATOM 0 HG2 GLU A 92 12.541 17.922 14.697 1.00 1.00 H new ATOM 0 HG3 GLU A 92 12.740 18.119 16.427 1.00 1.00 H new ATOM 237 N VAL A 93 9.294 16.142 14.280 1.00 1.00 N ATOM 238 CA VAL A 93 8.512 15.417 13.275 1.00 1.00 C ATOM 239 C VAL A 93 9.214 15.525 11.917 1.00 1.00 C ATOM 240 O VAL A 93 9.717 16.592 11.555 1.00 1.00 O ATOM 241 CB VAL A 93 7.111 16.035 13.162 1.00 1.00 C ATOM 242 CG1 VAL A 93 6.193 15.236 12.224 1.00 1.00 C ATOM 243 CG2 VAL A 93 6.421 16.166 14.520 1.00 1.00 C ATOM 0 H VAL A 93 9.612 17.047 13.934 1.00 1.00 H new ATOM 0 HA VAL A 93 8.426 14.371 13.571 1.00 1.00 H new ATOM 0 HB VAL A 93 7.273 17.029 12.745 1.00 1.00 H new ATOM 0 HG11 VAL A 93 5.214 15.714 12.178 1.00 1.00 H new ATOM 0 HG12 VAL A 93 6.629 15.207 11.226 1.00 1.00 H new ATOM 0 HG13 VAL A 93 6.083 14.219 12.602 1.00 1.00 H new ATOM 0 HG21 VAL A 93 5.434 16.608 14.385 1.00 1.00 H new ATOM 0 HG22 VAL A 93 6.318 15.180 14.973 1.00 1.00 H new ATOM 0 HG23 VAL A 93 7.018 16.804 15.172 1.00 1.00 H new ATOM 253 N ILE A 94 9.216 14.430 11.152 1.00 1.00 N ATOM 254 CA ILE A 94 9.767 14.336 9.792 1.00 1.00 C ATOM 255 C ILE A 94 8.851 13.495 8.896 1.00 1.00 C ATOM 256 O ILE A 94 7.995 12.749 9.368 1.00 1.00 O ATOM 257 CB ILE A 94 11.209 13.761 9.792 1.00 1.00 C ATOM 258 CG1 ILE A 94 11.267 12.349 10.410 1.00 1.00 C ATOM 259 CG2 ILE A 94 12.179 14.742 10.465 1.00 1.00 C ATOM 260 CD1 ILE A 94 12.644 11.677 10.379 1.00 1.00 C ATOM 0 H ILE A 94 8.818 13.548 11.474 1.00 1.00 H new ATOM 0 HA ILE A 94 9.818 15.348 9.389 1.00 1.00 H new ATOM 0 HB ILE A 94 11.529 13.645 8.757 1.00 1.00 H new ATOM 0 HG12 ILE A 94 10.934 12.410 11.446 1.00 1.00 H new ATOM 0 HG13 ILE A 94 10.557 11.711 9.884 1.00 1.00 H new ATOM 0 HG21 ILE A 94 13.185 14.323 10.456 1.00 1.00 H new ATOM 0 HG22 ILE A 94 12.175 15.687 9.922 1.00 1.00 H new ATOM 0 HG23 ILE A 94 11.867 14.914 11.495 1.00 1.00 H new ATOM 0 HD11 ILE A 94 12.578 10.690 10.837 1.00 1.00 H new ATOM 0 HD12 ILE A 94 12.976 11.576 9.346 1.00 1.00 H new ATOM 0 HD13 ILE A 94 13.359 12.286 10.932 1.00 1.00 H new ATOM 272 N GLU A 95 9.085 13.582 7.593 1.00 1.00 N ATOM 273 CA GLU A 95 8.367 12.863 6.531 1.00 1.00 C ATOM 274 C GLU A 95 9.338 12.402 5.434 1.00 1.00 C ATOM 275 O GLU A 95 10.216 13.153 5.003 1.00 1.00 O ATOM 276 CB GLU A 95 7.310 13.790 5.904 1.00 1.00 C ATOM 277 CG GLU A 95 6.059 13.993 6.768 1.00 1.00 C ATOM 278 CD GLU A 95 5.173 15.118 6.194 1.00 1.00 C ATOM 279 OE1 GLU A 95 4.803 15.068 4.996 1.00 1.00 O ATOM 280 OE2 GLU A 95 4.841 16.070 6.940 1.00 1.00 O ATOM 0 H GLU A 95 9.818 14.186 7.222 1.00 1.00 H new ATOM 0 HA GLU A 95 7.887 11.989 6.972 1.00 1.00 H new ATOM 0 HB2 GLU A 95 7.765 14.761 5.709 1.00 1.00 H new ATOM 0 HB3 GLU A 95 7.009 13.380 4.940 1.00 1.00 H new ATOM 0 HG2 GLU A 95 5.490 13.065 6.816 1.00 1.00 H new ATOM 0 HG3 GLU A 95 6.352 14.240 7.788 1.00 1.00 H new ATOM 287 N THR A 96 9.165 11.162 4.967 1.00 1.00 N ATOM 288 CA THR A 96 9.951 10.552 3.877 1.00 1.00 C ATOM 289 C THR A 96 9.130 9.497 3.123 1.00 1.00 C ATOM 290 O THR A 96 8.184 8.933 3.670 1.00 1.00 O ATOM 291 CB THR A 96 11.267 9.968 4.435 1.00 1.00 C ATOM 292 OG1 THR A 96 11.907 9.181 3.450 1.00 1.00 O ATOM 293 CG2 THR A 96 11.084 9.072 5.661 1.00 1.00 C ATOM 0 H THR A 96 8.456 10.533 5.344 1.00 1.00 H new ATOM 0 HA THR A 96 10.207 11.327 3.154 1.00 1.00 H new ATOM 0 HB THR A 96 11.857 10.837 4.727 1.00 1.00 H new ATOM 0 HG1 THR A 96 12.741 8.817 3.813 1.00 1.00 H new ATOM 0 HG21 THR A 96 12.055 8.703 5.990 1.00 1.00 H new ATOM 0 HG22 THR A 96 10.622 9.645 6.465 1.00 1.00 H new ATOM 0 HG23 THR A 96 10.444 8.228 5.403 1.00 1.00 H new ATOM 301 N LYS A 97 9.489 9.191 1.868 1.00 1.00 N ATOM 302 CA LYS A 97 8.915 8.073 1.088 1.00 1.00 C ATOM 303 C LYS A 97 9.605 6.721 1.354 1.00 1.00 C ATOM 304 O LYS A 97 9.165 5.699 0.827 1.00 1.00 O ATOM 305 CB LYS A 97 8.937 8.428 -0.410 1.00 1.00 C ATOM 306 CG LYS A 97 7.988 9.599 -0.721 1.00 1.00 C ATOM 307 CD LYS A 97 7.875 9.914 -2.221 1.00 1.00 C ATOM 308 CE LYS A 97 9.197 10.430 -2.811 1.00 1.00 C ATOM 309 NZ LYS A 97 9.049 10.807 -4.245 1.00 1.00 N ATOM 0 H LYS A 97 10.196 9.717 1.355 1.00 1.00 H new ATOM 0 HA LYS A 97 7.885 7.941 1.419 1.00 1.00 H new ATOM 0 HB2 LYS A 97 9.952 8.690 -0.709 1.00 1.00 H new ATOM 0 HB3 LYS A 97 8.647 7.556 -0.997 1.00 1.00 H new ATOM 0 HG2 LYS A 97 6.997 9.367 -0.331 1.00 1.00 H new ATOM 0 HG3 LYS A 97 8.337 10.488 -0.196 1.00 1.00 H new ATOM 0 HD2 LYS A 97 7.567 9.016 -2.756 1.00 1.00 H new ATOM 0 HD3 LYS A 97 7.095 10.660 -2.375 1.00 1.00 H new ATOM 0 HE2 LYS A 97 9.538 11.294 -2.241 1.00 1.00 H new ATOM 0 HE3 LYS A 97 9.964 9.661 -2.714 1.00 1.00 H new ATOM 0 HZ1 LYS A 97 9.960 11.151 -4.609 1.00 1.00 H new ATOM 0 HZ2 LYS A 97 8.748 9.976 -4.793 1.00 1.00 H new ATOM 0 HZ3 LYS A 97 8.335 11.558 -4.335 1.00 1.00 H new ATOM 323 N GLY A 98 10.673 6.708 2.162 1.00 1.00 N ATOM 324 CA GLY A 98 11.431 5.506 2.553 1.00 1.00 C ATOM 325 C GLY A 98 12.909 5.503 2.128 1.00 1.00 C ATOM 326 O GLY A 98 13.605 4.511 2.364 1.00 1.00 O ATOM 0 H GLY A 98 11.048 7.561 2.577 1.00 1.00 H new ATOM 0 HA2 GLY A 98 11.380 5.399 3.637 1.00 1.00 H new ATOM 0 HA3 GLY A 98 10.943 4.631 2.123 1.00 1.00 H new ATOM 330 N GLY A 99 13.391 6.579 1.490 1.00 1.00 N ATOM 331 CA GLY A 99 14.790 6.736 1.067 1.00 1.00 C ATOM 332 C GLY A 99 15.767 7.013 2.218 1.00 1.00 C ATOM 333 O GLY A 99 15.376 7.132 3.382 1.00 1.00 O ATOM 0 H GLY A 99 12.808 7.380 1.249 1.00 1.00 H new ATOM 0 HA2 GLY A 99 15.105 5.831 0.548 1.00 1.00 H new ATOM 0 HA3 GLY A 99 14.851 7.553 0.348 1.00 1.00 H new ATOM 337 N ASN A 100 17.057 7.140 1.887 1.00 1.00 N ATOM 338 CA ASN A 100 18.140 7.446 2.831 1.00 1.00 C ATOM 339 C ASN A 100 18.028 8.885 3.398 1.00 1.00 C ATOM 340 O ASN A 100 18.663 9.819 2.903 1.00 1.00 O ATOM 341 CB ASN A 100 19.487 7.175 2.131 1.00 1.00 C ATOM 342 CG ASN A 100 20.695 7.388 3.038 1.00 1.00 C ATOM 343 OD1 ASN A 100 20.614 7.346 4.259 1.00 1.00 O ATOM 344 ND2 ASN A 100 21.857 7.627 2.473 1.00 1.00 N ATOM 0 H ASN A 100 17.387 7.030 0.928 1.00 1.00 H new ATOM 0 HA ASN A 100 18.064 6.797 3.703 1.00 1.00 H new ATOM 0 HB2 ASN A 100 19.496 6.150 1.761 1.00 1.00 H new ATOM 0 HB3 ASN A 100 19.574 7.828 1.263 1.00 1.00 H new ATOM 0 HD21 ASN A 100 22.684 7.776 3.051 1.00 1.00 H new ATOM 0 HD22 ASN A 100 21.932 7.663 1.456 1.00 1.00 H new ATOM 351 N HIS A 101 17.212 9.056 4.446 1.00 1.00 N ATOM 352 CA HIS A 101 16.929 10.335 5.118 1.00 1.00 C ATOM 353 C HIS A 101 17.693 10.405 6.449 1.00 1.00 C ATOM 354 O HIS A 101 17.198 9.915 7.461 1.00 1.00 O ATOM 355 CB HIS A 101 15.396 10.472 5.276 1.00 1.00 C ATOM 356 CG HIS A 101 14.964 11.861 5.680 1.00 1.00 C ATOM 357 ND1 HIS A 101 14.852 12.342 6.972 1.00 1.00 N ATOM 358 CD2 HIS A 101 14.663 12.888 4.830 1.00 1.00 C ATOM 359 CE1 HIS A 101 14.532 13.652 6.914 1.00 1.00 C ATOM 360 NE2 HIS A 101 14.397 14.000 5.615 1.00 1.00 N ATOM 0 H HIS A 101 16.709 8.275 4.868 1.00 1.00 H new ATOM 0 HA HIS A 101 17.277 11.183 4.527 1.00 1.00 H new ATOM 0 HB2 HIS A 101 14.915 10.208 4.334 1.00 1.00 H new ATOM 0 HB3 HIS A 101 15.049 9.758 6.023 1.00 1.00 H new ATOM 0 HD2 HIS A 101 14.637 12.842 3.751 1.00 1.00 H new ATOM 0 HE1 HIS A 101 14.405 14.310 7.761 1.00 1.00 H new ATOM 0 HE2 HIS A 101 14.142 14.925 5.270 1.00 1.00 H new ATOM 369 N LYS A 102 18.891 11.000 6.466 1.00 1.00 N ATOM 370 CA LYS A 102 19.869 10.986 7.590 1.00 1.00 C ATOM 371 C LYS A 102 19.275 11.208 8.989 1.00 1.00 C ATOM 372 O LYS A 102 19.624 10.471 9.905 1.00 1.00 O ATOM 373 CB LYS A 102 20.995 11.988 7.260 1.00 1.00 C ATOM 374 CG LYS A 102 22.140 12.090 8.288 1.00 1.00 C ATOM 375 CD LYS A 102 22.913 10.774 8.496 1.00 1.00 C ATOM 376 CE LYS A 102 24.092 10.927 9.473 1.00 1.00 C ATOM 377 NZ LYS A 102 25.221 11.722 8.901 1.00 1.00 N ATOM 0 H LYS A 102 19.233 11.532 5.666 1.00 1.00 H new ATOM 0 HA LYS A 102 20.264 9.973 7.662 1.00 1.00 H new ATOM 0 HB2 LYS A 102 21.424 11.716 6.296 1.00 1.00 H new ATOM 0 HB3 LYS A 102 20.550 12.976 7.143 1.00 1.00 H new ATOM 0 HG2 LYS A 102 22.838 12.862 7.964 1.00 1.00 H new ATOM 0 HG3 LYS A 102 21.729 12.413 9.244 1.00 1.00 H new ATOM 0 HD2 LYS A 102 22.231 10.012 8.873 1.00 1.00 H new ATOM 0 HD3 LYS A 102 23.286 10.421 7.535 1.00 1.00 H new ATOM 0 HE2 LYS A 102 23.741 11.408 10.386 1.00 1.00 H new ATOM 0 HE3 LYS A 102 24.456 9.938 9.754 1.00 1.00 H new ATOM 0 HZ1 LYS A 102 25.986 11.792 9.602 1.00 1.00 H new ATOM 0 HZ2 LYS A 102 25.578 11.252 8.045 1.00 1.00 H new ATOM 0 HZ3 LYS A 102 24.886 12.676 8.658 1.00 1.00 H new ATOM 391 N THR A 103 18.321 12.126 9.148 1.00 1.00 N ATOM 392 CA THR A 103 17.623 12.384 10.434 1.00 1.00 C ATOM 393 C THR A 103 16.896 11.148 10.981 1.00 1.00 C ATOM 394 O THR A 103 16.925 10.896 12.180 1.00 1.00 O ATOM 395 CB THR A 103 16.605 13.535 10.274 1.00 1.00 C ATOM 396 OG1 THR A 103 17.130 14.570 9.469 1.00 1.00 O ATOM 397 CG2 THR A 103 16.149 14.143 11.595 1.00 1.00 C ATOM 0 H THR A 103 17.999 12.724 8.387 1.00 1.00 H new ATOM 0 HA THR A 103 18.398 12.657 11.150 1.00 1.00 H new ATOM 0 HB THR A 103 15.738 13.076 9.799 1.00 1.00 H new ATOM 0 HG1 THR A 103 16.466 15.285 9.382 1.00 1.00 H new ATOM 0 HG21 THR A 103 15.436 14.944 11.400 1.00 1.00 H new ATOM 0 HG22 THR A 103 15.674 13.374 12.204 1.00 1.00 H new ATOM 0 HG23 THR A 103 17.011 14.546 12.127 1.00 1.00 H new ATOM 405 N LEU A 104 16.301 10.329 10.100 1.00 1.00 N ATOM 406 CA LEU A 104 15.651 9.071 10.478 1.00 1.00 C ATOM 407 C LEU A 104 16.709 8.043 10.884 1.00 1.00 C ATOM 408 O LEU A 104 16.581 7.417 11.930 1.00 1.00 O ATOM 409 CB LEU A 104 14.795 8.570 9.290 1.00 1.00 C ATOM 410 CG LEU A 104 13.986 7.294 9.592 1.00 1.00 C ATOM 411 CD1 LEU A 104 12.912 7.532 10.649 1.00 1.00 C ATOM 412 CD2 LEU A 104 13.295 6.796 8.324 1.00 1.00 C ATOM 0 H LEU A 104 16.259 10.525 9.100 1.00 1.00 H new ATOM 0 HA LEU A 104 14.995 9.226 11.335 1.00 1.00 H new ATOM 0 HB2 LEU A 104 14.107 9.361 8.992 1.00 1.00 H new ATOM 0 HB3 LEU A 104 15.449 8.380 8.439 1.00 1.00 H new ATOM 0 HG LEU A 104 14.695 6.555 9.966 1.00 1.00 H new ATOM 0 HD11 LEU A 104 12.367 6.605 10.829 1.00 1.00 H new ATOM 0 HD12 LEU A 104 13.381 7.864 11.576 1.00 1.00 H new ATOM 0 HD13 LEU A 104 12.220 8.297 10.298 1.00 1.00 H new ATOM 0 HD21 LEU A 104 12.726 5.894 8.550 1.00 1.00 H new ATOM 0 HD22 LEU A 104 12.620 7.566 7.951 1.00 1.00 H new ATOM 0 HD23 LEU A 104 14.045 6.572 7.565 1.00 1.00 H new ATOM 424 N LYS A 105 17.793 7.913 10.106 1.00 1.00 N ATOM 425 CA LYS A 105 18.918 7.012 10.412 1.00 1.00 C ATOM 426 C LYS A 105 19.530 7.302 11.778 1.00 1.00 C ATOM 427 O LYS A 105 19.746 6.385 12.561 1.00 1.00 O ATOM 428 CB LYS A 105 19.982 7.120 9.311 1.00 1.00 C ATOM 429 CG LYS A 105 20.874 5.873 9.272 1.00 1.00 C ATOM 430 CD LYS A 105 21.916 5.954 8.149 1.00 1.00 C ATOM 431 CE LYS A 105 22.762 4.673 8.123 1.00 1.00 C ATOM 432 NZ LYS A 105 23.786 4.702 7.038 1.00 1.00 N ATOM 0 H LYS A 105 17.917 8.434 9.238 1.00 1.00 H new ATOM 0 HA LYS A 105 18.531 5.993 10.446 1.00 1.00 H new ATOM 0 HB2 LYS A 105 19.496 7.252 8.344 1.00 1.00 H new ATOM 0 HB3 LYS A 105 20.597 8.004 9.482 1.00 1.00 H new ATOM 0 HG2 LYS A 105 21.380 5.758 10.230 1.00 1.00 H new ATOM 0 HG3 LYS A 105 20.255 4.987 9.130 1.00 1.00 H new ATOM 0 HD2 LYS A 105 21.418 6.090 7.189 1.00 1.00 H new ATOM 0 HD3 LYS A 105 22.559 6.821 8.300 1.00 1.00 H new ATOM 0 HE2 LYS A 105 23.257 4.546 9.086 1.00 1.00 H new ATOM 0 HE3 LYS A 105 22.110 3.811 7.983 1.00 1.00 H new ATOM 0 HZ1 LYS A 105 24.335 3.819 7.055 1.00 1.00 H new ATOM 0 HZ2 LYS A 105 23.313 4.798 6.117 1.00 1.00 H new ATOM 0 HZ3 LYS A 105 24.424 5.510 7.185 1.00 1.00 H new ATOM 446 N GLU A 106 19.719 8.583 12.089 1.00 1.00 N ATOM 447 CA GLU A 106 20.158 9.017 13.414 1.00 1.00 C ATOM 448 C GLU A 106 19.221 8.539 14.521 1.00 1.00 C ATOM 449 O GLU A 106 19.678 8.034 15.542 1.00 1.00 O ATOM 450 CB GLU A 106 20.265 10.547 13.472 1.00 1.00 C ATOM 451 CG GLU A 106 21.637 11.019 13.002 1.00 1.00 C ATOM 452 CD GLU A 106 21.782 12.538 13.216 1.00 1.00 C ATOM 453 OE1 GLU A 106 21.802 12.973 14.396 1.00 1.00 O ATOM 454 OE2 GLU A 106 21.889 13.293 12.222 1.00 1.00 O ATOM 0 H GLU A 106 19.572 9.348 11.431 1.00 1.00 H new ATOM 0 HA GLU A 106 21.137 8.568 13.581 1.00 1.00 H new ATOM 0 HB2 GLU A 106 19.490 10.993 12.848 1.00 1.00 H new ATOM 0 HB3 GLU A 106 20.089 10.889 14.492 1.00 1.00 H new ATOM 0 HG2 GLU A 106 22.418 10.492 13.550 1.00 1.00 H new ATOM 0 HG3 GLU A 106 21.770 10.779 11.947 1.00 1.00 H new ATOM 461 N TRP A 107 17.912 8.651 14.314 1.00 1.00 N ATOM 462 CA TRP A 107 16.925 8.182 15.288 1.00 1.00 C ATOM 463 C TRP A 107 16.948 6.656 15.440 1.00 1.00 C ATOM 464 O TRP A 107 16.920 6.161 16.566 1.00 1.00 O ATOM 465 CB TRP A 107 15.522 8.708 14.938 1.00 1.00 C ATOM 466 CG TRP A 107 15.330 10.201 14.968 1.00 1.00 C ATOM 467 CD1 TRP A 107 16.257 11.121 15.330 1.00 1.00 C ATOM 468 CD2 TRP A 107 14.140 10.972 14.601 1.00 1.00 C ATOM 469 NE1 TRP A 107 15.733 12.391 15.211 1.00 1.00 N ATOM 470 CE2 TRP A 107 14.442 12.359 14.746 1.00 1.00 C ATOM 471 CE3 TRP A 107 12.835 10.652 14.159 1.00 1.00 C ATOM 472 CZ2 TRP A 107 13.524 13.371 14.453 1.00 1.00 C ATOM 473 CZ3 TRP A 107 11.886 11.665 13.900 1.00 1.00 C ATOM 474 CH2 TRP A 107 12.229 13.024 14.038 1.00 1.00 C ATOM 0 H TRP A 107 17.506 9.065 13.475 1.00 1.00 H new ATOM 0 HA TRP A 107 17.198 8.590 16.261 1.00 1.00 H new ATOM 0 HB2 TRP A 107 15.265 8.352 13.940 1.00 1.00 H new ATOM 0 HB3 TRP A 107 14.809 8.260 15.630 1.00 1.00 H new ATOM 0 HD1 TRP A 107 17.259 10.893 15.663 1.00 1.00 H new ATOM 0 HE1 TRP A 107 16.240 13.246 15.440 1.00 1.00 H new ATOM 0 HE3 TRP A 107 12.560 9.617 14.017 1.00 1.00 H new ATOM 0 HZ2 TRP A 107 13.808 14.409 14.545 1.00 1.00 H new ATOM 0 HZ3 TRP A 107 10.886 11.395 13.593 1.00 1.00 H new ATOM 0 HH2 TRP A 107 11.501 13.793 13.826 1.00 1.00 H new ATOM 485 N LYS A 108 17.080 5.897 14.340 1.00 1.00 N ATOM 486 CA LYS A 108 17.207 4.422 14.377 1.00 1.00 C ATOM 487 C LYS A 108 18.458 4.010 15.158 1.00 1.00 C ATOM 488 O LYS A 108 18.396 3.106 15.983 1.00 1.00 O ATOM 489 CB LYS A 108 17.211 3.832 12.950 1.00 1.00 C ATOM 490 CG LYS A 108 15.900 4.104 12.189 1.00 1.00 C ATOM 491 CD LYS A 108 15.871 3.475 10.781 1.00 1.00 C ATOM 492 CE LYS A 108 14.946 2.250 10.776 1.00 1.00 C ATOM 493 NZ LYS A 108 14.928 1.538 9.464 1.00 1.00 N ATOM 0 H LYS A 108 17.102 6.284 13.397 1.00 1.00 H new ATOM 0 HA LYS A 108 16.340 4.014 14.896 1.00 1.00 H new ATOM 0 HB2 LYS A 108 18.045 4.254 12.390 1.00 1.00 H new ATOM 0 HB3 LYS A 108 17.376 2.756 13.007 1.00 1.00 H new ATOM 0 HG2 LYS A 108 15.063 3.716 12.770 1.00 1.00 H new ATOM 0 HG3 LYS A 108 15.755 5.181 12.102 1.00 1.00 H new ATOM 0 HD2 LYS A 108 15.523 4.208 10.053 1.00 1.00 H new ATOM 0 HD3 LYS A 108 16.878 3.183 10.483 1.00 1.00 H new ATOM 0 HE2 LYS A 108 15.265 1.557 11.555 1.00 1.00 H new ATOM 0 HE3 LYS A 108 13.933 2.565 11.026 1.00 1.00 H new ATOM 0 HZ1 LYS A 108 14.178 0.817 9.470 1.00 1.00 H new ATOM 0 HZ2 LYS A 108 14.745 2.221 8.701 1.00 1.00 H new ATOM 0 HZ3 LYS A 108 15.848 1.079 9.305 1.00 1.00 H new ATOM 507 N ALA A 109 19.561 4.736 14.974 1.00 1.00 N ATOM 508 CA ALA A 109 20.819 4.510 15.689 1.00 1.00 C ATOM 509 C ALA A 109 20.734 4.867 17.189 1.00 1.00 C ATOM 510 O ALA A 109 21.345 4.186 18.016 1.00 1.00 O ATOM 511 CB ALA A 109 21.911 5.330 14.994 1.00 1.00 C ATOM 0 H ALA A 109 19.607 5.511 14.313 1.00 1.00 H new ATOM 0 HA ALA A 109 21.052 3.446 15.655 1.00 1.00 H new ATOM 0 HB1 ALA A 109 22.861 5.180 15.507 1.00 1.00 H new ATOM 0 HB2 ALA A 109 22.004 5.007 13.957 1.00 1.00 H new ATOM 0 HB3 ALA A 109 21.646 6.387 15.023 1.00 1.00 H new ATOM 517 N LYS A 110 19.980 5.920 17.536 1.00 1.00 N ATOM 518 CA LYS A 110 19.943 6.507 18.897 1.00 1.00 C ATOM 519 C LYS A 110 18.766 6.069 19.790 1.00 1.00 C ATOM 520 O LYS A 110 18.886 6.178 21.012 1.00 1.00 O ATOM 521 CB LYS A 110 20.081 8.041 18.809 1.00 1.00 C ATOM 522 CG LYS A 110 21.517 8.422 18.400 1.00 1.00 C ATOM 523 CD LYS A 110 21.799 9.933 18.370 1.00 1.00 C ATOM 524 CE LYS A 110 21.324 10.614 17.075 1.00 1.00 C ATOM 525 NZ LYS A 110 21.741 12.048 17.032 1.00 1.00 N ATOM 0 H LYS A 110 19.368 6.399 16.875 1.00 1.00 H new ATOM 0 HA LYS A 110 20.803 6.091 19.421 1.00 1.00 H new ATOM 0 HB2 LYS A 110 19.371 8.437 18.083 1.00 1.00 H new ATOM 0 HB3 LYS A 110 19.837 8.491 19.771 1.00 1.00 H new ATOM 0 HG2 LYS A 110 22.214 7.950 19.092 1.00 1.00 H new ATOM 0 HG3 LYS A 110 21.720 8.009 17.412 1.00 1.00 H new ATOM 0 HD2 LYS A 110 21.308 10.404 19.221 1.00 1.00 H new ATOM 0 HD3 LYS A 110 22.870 10.098 18.488 1.00 1.00 H new ATOM 0 HE2 LYS A 110 21.734 10.088 16.213 1.00 1.00 H new ATOM 0 HE3 LYS A 110 20.239 10.546 17.003 1.00 1.00 H new ATOM 0 HZ1 LYS A 110 21.702 12.392 16.051 1.00 1.00 H new ATOM 0 HZ2 LYS A 110 21.099 12.614 17.623 1.00 1.00 H new ATOM 0 HZ3 LYS A 110 22.712 12.138 17.392 1.00 1.00 H new ATOM 539 N TRP A 111 17.698 5.493 19.226 1.00 1.00 N ATOM 540 CA TRP A 111 16.539 4.952 19.971 1.00 1.00 C ATOM 541 C TRP A 111 16.085 3.543 19.538 1.00 1.00 C ATOM 542 O TRP A 111 15.241 2.940 20.207 1.00 1.00 O ATOM 543 CB TRP A 111 15.372 5.951 19.908 1.00 1.00 C ATOM 544 CG TRP A 111 15.607 7.197 20.712 1.00 1.00 C ATOM 545 CD1 TRP A 111 15.463 7.299 22.053 1.00 1.00 C ATOM 546 CD2 TRP A 111 16.107 8.496 20.274 1.00 1.00 C ATOM 547 NE1 TRP A 111 15.839 8.563 22.470 1.00 1.00 N ATOM 548 CE2 TRP A 111 16.252 9.344 21.412 1.00 1.00 C ATOM 549 CE3 TRP A 111 16.480 9.032 19.028 1.00 1.00 C ATOM 550 CZ2 TRP A 111 16.740 10.656 21.315 1.00 1.00 C ATOM 551 CZ3 TRP A 111 16.994 10.340 18.920 1.00 1.00 C ATOM 552 CH2 TRP A 111 17.115 11.157 20.057 1.00 1.00 C ATOM 0 H TRP A 111 17.607 5.384 18.216 1.00 1.00 H new ATOM 0 HA TRP A 111 16.876 4.825 21.000 1.00 1.00 H new ATOM 0 HB2 TRP A 111 15.196 6.227 18.868 1.00 1.00 H new ATOM 0 HB3 TRP A 111 14.466 5.462 20.266 1.00 1.00 H new ATOM 0 HD1 TRP A 111 15.108 6.511 22.701 1.00 1.00 H new ATOM 0 HE1 TRP A 111 15.814 8.878 23.440 1.00 1.00 H new ATOM 0 HE3 TRP A 111 16.371 8.430 18.138 1.00 1.00 H new ATOM 0 HZ2 TRP A 111 16.826 11.273 22.197 1.00 1.00 H new ATOM 0 HZ3 TRP A 111 17.298 10.718 17.955 1.00 1.00 H new ATOM 0 HH2 TRP A 111 17.494 12.164 19.964 1.00 1.00 H new ATOM 563 N GLY A 112 16.666 2.991 18.468 1.00 1.00 N ATOM 564 CA GLY A 112 16.432 1.622 17.985 1.00 1.00 C ATOM 565 C GLY A 112 15.540 1.585 16.737 1.00 1.00 C ATOM 566 O GLY A 112 14.482 2.216 16.725 1.00 1.00 O ATOM 0 H GLY A 112 17.336 3.501 17.893 1.00 1.00 H new ATOM 0 HA2 GLY A 112 17.389 1.151 17.758 1.00 1.00 H new ATOM 0 HA3 GLY A 112 15.968 1.035 18.777 1.00 1.00 H new ATOM 570 N PRO A 113 15.907 0.832 15.682 1.00 1.00 N ATOM 571 CA PRO A 113 15.158 0.814 14.424 1.00 1.00 C ATOM 572 C PRO A 113 13.728 0.286 14.571 1.00 1.00 C ATOM 573 O PRO A 113 12.822 0.824 13.945 1.00 1.00 O ATOM 574 CB PRO A 113 15.989 -0.028 13.447 1.00 1.00 C ATOM 575 CG PRO A 113 16.954 -0.811 14.328 1.00 1.00 C ATOM 576 CD PRO A 113 17.129 0.053 15.563 1.00 1.00 C ATOM 0 HA PRO A 113 15.020 1.831 14.057 1.00 1.00 H new ATOM 0 HB2 PRO A 113 15.356 -0.696 12.864 1.00 1.00 H new ATOM 0 HB3 PRO A 113 16.525 0.603 12.738 1.00 1.00 H new ATOM 0 HG2 PRO A 113 16.552 -1.791 14.583 1.00 1.00 H new ATOM 0 HG3 PRO A 113 17.905 -0.979 13.823 1.00 1.00 H new ATOM 0 HD2 PRO A 113 17.289 -0.561 16.449 1.00 1.00 H new ATOM 0 HD3 PRO A 113 17.998 0.703 15.465 1.00 1.00 H new ATOM 584 N GLU A 114 13.495 -0.709 15.433 1.00 1.00 N ATOM 585 CA GLU A 114 12.161 -1.275 15.665 1.00 1.00 C ATOM 586 C GLU A 114 11.229 -0.281 16.372 1.00 1.00 C ATOM 587 O GLU A 114 10.055 -0.155 16.021 1.00 1.00 O ATOM 588 CB GLU A 114 12.276 -2.563 16.498 1.00 1.00 C ATOM 589 CG GLU A 114 12.969 -3.696 15.730 1.00 1.00 C ATOM 590 CD GLU A 114 12.992 -4.994 16.562 1.00 1.00 C ATOM 591 OE1 GLU A 114 13.947 -5.196 17.355 1.00 1.00 O ATOM 592 OE2 GLU A 114 12.058 -5.825 16.436 1.00 1.00 O ATOM 0 H GLU A 114 14.228 -1.146 15.991 1.00 1.00 H new ATOM 0 HA GLU A 114 11.726 -1.501 14.691 1.00 1.00 H new ATOM 0 HB2 GLU A 114 12.833 -2.353 17.411 1.00 1.00 H new ATOM 0 HB3 GLU A 114 11.280 -2.888 16.799 1.00 1.00 H new ATOM 0 HG2 GLU A 114 12.449 -3.873 14.788 1.00 1.00 H new ATOM 0 HG3 GLU A 114 13.988 -3.401 15.481 1.00 1.00 H new ATOM 599 N ALA A 115 11.770 0.469 17.338 1.00 1.00 N ATOM 600 CA ALA A 115 11.050 1.546 18.021 1.00 1.00 C ATOM 601 C ALA A 115 10.687 2.669 17.036 1.00 1.00 C ATOM 602 O ALA A 115 9.524 3.063 16.935 1.00 1.00 O ATOM 603 CB ALA A 115 11.921 2.061 19.173 1.00 1.00 C ATOM 0 H ALA A 115 12.727 0.344 17.669 1.00 1.00 H new ATOM 0 HA ALA A 115 10.111 1.169 18.427 1.00 1.00 H new ATOM 0 HB1 ALA A 115 11.399 2.864 19.693 1.00 1.00 H new ATOM 0 HB2 ALA A 115 12.120 1.247 19.870 1.00 1.00 H new ATOM 0 HB3 ALA A 115 12.864 2.438 18.776 1.00 1.00 H new ATOM 609 N VAL A 116 11.659 3.133 16.248 1.00 1.00 N ATOM 610 CA VAL A 116 11.455 4.197 15.255 1.00 1.00 C ATOM 611 C VAL A 116 10.480 3.775 14.151 1.00 1.00 C ATOM 612 O VAL A 116 9.606 4.550 13.781 1.00 1.00 O ATOM 613 CB VAL A 116 12.805 4.643 14.681 1.00 1.00 C ATOM 614 CG1 VAL A 116 12.657 5.675 13.555 1.00 1.00 C ATOM 615 CG2 VAL A 116 13.665 5.285 15.773 1.00 1.00 C ATOM 0 H VAL A 116 12.616 2.781 16.279 1.00 1.00 H new ATOM 0 HA VAL A 116 10.995 5.048 15.758 1.00 1.00 H new ATOM 0 HB VAL A 116 13.272 3.742 14.283 1.00 1.00 H new ATOM 0 HG11 VAL A 116 13.644 5.955 13.186 1.00 1.00 H new ATOM 0 HG12 VAL A 116 12.074 5.244 12.741 1.00 1.00 H new ATOM 0 HG13 VAL A 116 12.148 6.560 13.937 1.00 1.00 H new ATOM 0 HG21 VAL A 116 14.620 5.596 15.349 1.00 1.00 H new ATOM 0 HG22 VAL A 116 13.148 6.155 16.179 1.00 1.00 H new ATOM 0 HG23 VAL A 116 13.840 4.562 16.570 1.00 1.00 H new ATOM 625 N GLU A 117 10.546 2.539 13.650 1.00 1.00 N ATOM 626 CA GLU A 117 9.551 2.028 12.692 1.00 1.00 C ATOM 627 C GLU A 117 8.151 1.891 13.323 1.00 1.00 C ATOM 628 O GLU A 117 7.148 1.989 12.615 1.00 1.00 O ATOM 629 CB GLU A 117 10.023 0.697 12.085 1.00 1.00 C ATOM 630 CG GLU A 117 11.132 0.944 11.049 1.00 1.00 C ATOM 631 CD GLU A 117 11.741 -0.351 10.465 1.00 1.00 C ATOM 632 OE1 GLU A 117 11.077 -1.417 10.443 1.00 1.00 O ATOM 633 OE2 GLU A 117 12.898 -0.286 9.978 1.00 1.00 O ATOM 0 H GLU A 117 11.277 1.870 13.890 1.00 1.00 H new ATOM 0 HA GLU A 117 9.461 2.761 11.890 1.00 1.00 H new ATOM 0 HB2 GLU A 117 10.392 0.041 12.873 1.00 1.00 H new ATOM 0 HB3 GLU A 117 9.183 0.187 11.613 1.00 1.00 H new ATOM 0 HG2 GLU A 117 10.727 1.544 10.234 1.00 1.00 H new ATOM 0 HG3 GLU A 117 11.925 1.530 11.513 1.00 1.00 H new ATOM 640 N SER A 118 8.066 1.741 14.649 1.00 1.00 N ATOM 641 CA SER A 118 6.796 1.822 15.390 1.00 1.00 C ATOM 642 C SER A 118 6.288 3.271 15.553 1.00 1.00 C ATOM 643 O SER A 118 5.083 3.470 15.722 1.00 1.00 O ATOM 644 CB SER A 118 6.882 1.146 16.763 1.00 1.00 C ATOM 645 OG SER A 118 7.326 -0.199 16.661 1.00 1.00 O ATOM 0 H SER A 118 8.875 1.560 15.243 1.00 1.00 H new ATOM 0 HA SER A 118 6.074 1.280 14.780 1.00 1.00 H new ATOM 0 HB2 SER A 118 7.564 1.707 17.402 1.00 1.00 H new ATOM 0 HB3 SER A 118 5.903 1.170 17.242 1.00 1.00 H new ATOM 0 HG SER A 118 8.280 -0.212 16.436 1.00 1.00 H new ATOM 651 N TRP A 119 7.155 4.293 15.453 1.00 1.00 N ATOM 652 CA TRP A 119 6.749 5.709 15.377 1.00 1.00 C ATOM 653 C TRP A 119 6.130 6.084 14.013 1.00 1.00 C ATOM 654 O TRP A 119 5.492 7.134 13.904 1.00 1.00 O ATOM 655 CB TRP A 119 7.932 6.665 15.642 1.00 1.00 C ATOM 656 CG TRP A 119 8.772 6.502 16.879 1.00 1.00 C ATOM 657 CD1 TRP A 119 8.455 5.783 17.979 1.00 1.00 C ATOM 658 CD2 TRP A 119 10.079 7.110 17.164 1.00 1.00 C ATOM 659 NE1 TRP A 119 9.483 5.855 18.899 1.00 1.00 N ATOM 660 CE2 TRP A 119 10.514 6.647 18.442 1.00 1.00 C ATOM 661 CE3 TRP A 119 10.950 7.988 16.474 1.00 1.00 C ATOM 662 CZ2 TRP A 119 11.753 7.007 18.991 1.00 1.00 C ATOM 663 CZ3 TRP A 119 12.163 8.414 17.052 1.00 1.00 C ATOM 664 CH2 TRP A 119 12.573 7.914 18.301 1.00 1.00 C ATOM 0 H TRP A 119 8.166 4.160 15.422 1.00 1.00 H new ATOM 0 HA TRP A 119 5.994 5.824 16.155 1.00 1.00 H new ATOM 0 HB2 TRP A 119 8.602 6.596 14.785 1.00 1.00 H new ATOM 0 HB3 TRP A 119 7.532 7.679 15.654 1.00 1.00 H new ATOM 0 HD1 TRP A 119 7.535 5.234 18.118 1.00 1.00 H new ATOM 0 HE1 TRP A 119 9.479 5.382 19.803 1.00 1.00 H new ATOM 0 HE3 TRP A 119 10.680 8.337 15.488 1.00 1.00 H new ATOM 0 HZ2 TRP A 119 12.073 6.591 19.935 1.00 1.00 H new ATOM 0 HZ3 TRP A 119 12.782 9.130 16.532 1.00 1.00 H new ATOM 0 HH2 TRP A 119 13.515 8.226 18.728 1.00 1.00 H new ATOM 675 N ALA A 120 6.336 5.273 12.963 1.00 1.00 N ATOM 676 CA ALA A 120 5.882 5.580 11.603 1.00 1.00 C ATOM 677 C ALA A 120 4.344 5.699 11.474 1.00 1.00 C ATOM 678 O ALA A 120 3.590 4.927 12.074 1.00 1.00 O ATOM 679 CB ALA A 120 6.406 4.521 10.623 1.00 1.00 C ATOM 0 H ALA A 120 6.825 4.381 13.037 1.00 1.00 H new ATOM 0 HA ALA A 120 6.290 6.560 11.358 1.00 1.00 H new ATOM 0 HB1 ALA A 120 6.064 4.757 9.615 1.00 1.00 H new ATOM 0 HB2 ALA A 120 7.496 4.513 10.644 1.00 1.00 H new ATOM 0 HB3 ALA A 120 6.031 3.540 10.913 1.00 1.00 H new ATOM 685 N THR A 121 3.891 6.604 10.602 1.00 1.00 N ATOM 686 CA THR A 121 2.491 6.782 10.178 1.00 1.00 C ATOM 687 C THR A 121 2.405 7.051 8.681 1.00 1.00 C ATOM 688 O THR A 121 2.970 8.012 8.163 1.00 1.00 O ATOM 689 CB THR A 121 1.786 7.925 10.936 1.00 1.00 C ATOM 690 OG1 THR A 121 2.644 9.016 11.219 1.00 1.00 O ATOM 691 CG2 THR A 121 1.206 7.469 12.270 1.00 1.00 C ATOM 0 H THR A 121 4.518 7.268 10.147 1.00 1.00 H new ATOM 0 HA THR A 121 1.980 5.849 10.416 1.00 1.00 H new ATOM 0 HB THR A 121 0.993 8.239 10.258 1.00 1.00 H new ATOM 0 HG1 THR A 121 2.570 9.253 12.167 1.00 1.00 H new ATOM 0 HG21 THR A 121 0.721 8.312 12.763 1.00 1.00 H new ATOM 0 HG22 THR A 121 0.475 6.679 12.098 1.00 1.00 H new ATOM 0 HG23 THR A 121 2.007 7.090 12.904 1.00 1.00 H new ATOM 699 N LEU A 122 1.706 6.168 7.966 1.00 1.00 N ATOM 700 CA LEU A 122 1.421 6.303 6.539 1.00 1.00 C ATOM 701 C LEU A 122 0.407 7.432 6.299 1.00 1.00 C ATOM 702 O LEU A 122 -0.720 7.381 6.802 1.00 1.00 O ATOM 703 CB LEU A 122 0.879 4.956 6.032 1.00 1.00 C ATOM 704 CG LEU A 122 1.970 3.877 5.902 1.00 1.00 C ATOM 705 CD1 LEU A 122 1.330 2.500 5.729 1.00 1.00 C ATOM 706 CD2 LEU A 122 2.863 4.133 4.685 1.00 1.00 C ATOM 0 H LEU A 122 1.314 5.319 8.374 1.00 1.00 H new ATOM 0 HA LEU A 122 2.329 6.562 5.994 1.00 1.00 H new ATOM 0 HB2 LEU A 122 0.106 4.602 6.714 1.00 1.00 H new ATOM 0 HB3 LEU A 122 0.405 5.104 5.062 1.00 1.00 H new ATOM 0 HG LEU A 122 2.570 3.914 6.811 1.00 1.00 H new ATOM 0 HD11 LEU A 122 2.111 1.745 5.638 1.00 1.00 H new ATOM 0 HD12 LEU A 122 0.708 2.276 6.596 1.00 1.00 H new ATOM 0 HD13 LEU A 122 0.714 2.495 4.830 1.00 1.00 H new ATOM 0 HD21 LEU A 122 3.623 3.354 4.621 1.00 1.00 H new ATOM 0 HD22 LEU A 122 2.256 4.123 3.780 1.00 1.00 H new ATOM 0 HD23 LEU A 122 3.347 5.104 4.787 1.00 1.00 H new ATOM 718 N LEU A 123 0.806 8.453 5.537 1.00 1.00 N ATOM 719 CA LEU A 123 -0.078 9.549 5.132 1.00 1.00 C ATOM 720 C LEU A 123 -0.986 9.139 3.949 1.00 1.00 C ATOM 721 O LEU A 123 -0.807 8.082 3.340 1.00 1.00 O ATOM 722 CB LEU A 123 0.775 10.788 4.786 1.00 1.00 C ATOM 723 CG LEU A 123 1.732 11.269 5.899 1.00 1.00 C ATOM 724 CD1 LEU A 123 2.331 12.614 5.498 1.00 1.00 C ATOM 725 CD2 LEU A 123 1.031 11.461 7.245 1.00 1.00 C ATOM 0 H LEU A 123 1.758 8.543 5.181 1.00 1.00 H new ATOM 0 HA LEU A 123 -0.741 9.794 5.962 1.00 1.00 H new ATOM 0 HB2 LEU A 123 1.364 10.565 3.896 1.00 1.00 H new ATOM 0 HB3 LEU A 123 0.105 11.608 4.528 1.00 1.00 H new ATOM 0 HG LEU A 123 2.493 10.497 6.014 1.00 1.00 H new ATOM 0 HD11 LEU A 123 3.008 12.959 6.280 1.00 1.00 H new ATOM 0 HD12 LEU A 123 2.882 12.503 4.564 1.00 1.00 H new ATOM 0 HD13 LEU A 123 1.532 13.343 5.363 1.00 1.00 H new ATOM 0 HD21 LEU A 123 1.754 11.799 7.987 1.00 1.00 H new ATOM 0 HD22 LEU A 123 0.242 12.206 7.141 1.00 1.00 H new ATOM 0 HD23 LEU A 123 0.597 10.515 7.567 1.00 1.00 H new