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 87 ASN : amide:sc= 1.9 K(o=2.2,f=-3!) USER MOD Set 1.2: A 89 HIS : no HE2:sc= 0.303 K(o=2.2,f=-3!) USER MOD Single : A 83 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 84 GLN : amide:sc= 1.08 K(o=1.1,f=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 153:sc= 1.18 USER MOD Single : A 96 THR OG1 : rot -141:sc= 0.354 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=-0.57) 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+ -171:sc= 1.22 (180deg=1.19) USER MOD Single : A 110 LYS NZ :NH3+ -139:sc= 1.29 (180deg=0.16) USER MOD Single : A 118 SER OG : rot 67:sc= 1.2 USER MOD Single : A 121 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 57 N VAL A 82 4.160 8.066 1.555 1.00 1.00 N ATOM 58 CA VAL A 82 4.897 8.846 2.568 1.00 1.00 C ATOM 59 C VAL A 82 4.658 8.260 3.960 1.00 1.00 C ATOM 60 O VAL A 82 3.517 7.989 4.333 1.00 1.00 O ATOM 61 CB VAL A 82 4.464 10.329 2.541 1.00 1.00 C ATOM 62 CG1 VAL A 82 5.139 11.165 3.643 1.00 1.00 C ATOM 63 CG2 VAL A 82 4.819 10.957 1.188 1.00 1.00 C ATOM 0 HA VAL A 82 5.960 8.791 2.334 1.00 1.00 H new ATOM 0 HB VAL A 82 3.387 10.337 2.710 1.00 1.00 H new ATOM 0 HG11 VAL A 82 4.798 12.198 3.576 1.00 1.00 H new ATOM 0 HG12 VAL A 82 4.877 10.759 4.620 1.00 1.00 H new ATOM 0 HG13 VAL A 82 6.221 11.131 3.514 1.00 1.00 H new ATOM 0 HG21 VAL A 82 4.510 12.002 1.180 1.00 1.00 H new ATOM 0 HG22 VAL A 82 5.896 10.896 1.030 1.00 1.00 H new ATOM 0 HG23 VAL A 82 4.304 10.420 0.391 1.00 1.00 H new ATOM 73 N LYS A 83 5.729 8.144 4.749 1.00 1.00 N ATOM 74 CA LYS A 83 5.706 7.822 6.179 1.00 1.00 C ATOM 75 C LYS A 83 6.162 9.046 6.970 1.00 1.00 C ATOM 76 O LYS A 83 7.258 9.567 6.760 1.00 1.00 O ATOM 77 CB LYS A 83 6.626 6.627 6.498 1.00 1.00 C ATOM 78 CG LYS A 83 5.990 5.279 6.141 1.00 1.00 C ATOM 79 CD LYS A 83 6.942 4.121 6.483 1.00 1.00 C ATOM 80 CE LYS A 83 6.212 2.772 6.432 1.00 1.00 C ATOM 81 NZ LYS A 83 7.147 1.626 6.648 1.00 1.00 N ATOM 0 H LYS A 83 6.676 8.277 4.394 1.00 1.00 H new ATOM 0 HA LYS A 83 4.689 7.547 6.459 1.00 1.00 H new ATOM 0 HB2 LYS A 83 7.562 6.738 5.951 1.00 1.00 H new ATOM 0 HB3 LYS A 83 6.874 6.638 7.559 1.00 1.00 H new ATOM 0 HG2 LYS A 83 5.053 5.158 6.684 1.00 1.00 H new ATOM 0 HG3 LYS A 83 5.748 5.256 5.078 1.00 1.00 H new ATOM 0 HD2 LYS A 83 7.777 4.113 5.782 1.00 1.00 H new ATOM 0 HD3 LYS A 83 7.362 4.273 7.477 1.00 1.00 H new ATOM 0 HE2 LYS A 83 5.431 2.752 7.192 1.00 1.00 H new ATOM 0 HE3 LYS A 83 5.719 2.662 5.466 1.00 1.00 H new ATOM 0 HZ1 LYS A 83 6.616 0.732 6.606 1.00 1.00 H new ATOM 0 HZ2 LYS A 83 7.878 1.630 5.908 1.00 1.00 H new ATOM 0 HZ3 LYS A 83 7.599 1.717 7.580 1.00 1.00 H new ATOM 95 N GLN A 84 5.299 9.507 7.863 1.00 1.00 N ATOM 96 CA GLN A 84 5.616 10.507 8.874 1.00 1.00 C ATOM 97 C GLN A 84 6.189 9.772 10.092 1.00 1.00 C ATOM 98 O GLN A 84 5.815 8.636 10.368 1.00 1.00 O ATOM 99 CB GLN A 84 4.334 11.282 9.216 1.00 1.00 C ATOM 100 CG GLN A 84 4.544 12.454 10.185 1.00 1.00 C ATOM 101 CD GLN A 84 3.236 13.199 10.453 1.00 1.00 C ATOM 102 OE1 GLN A 84 2.503 12.901 11.386 1.00 1.00 O ATOM 103 NE2 GLN A 84 2.877 14.189 9.662 1.00 1.00 N ATOM 0 H GLN A 84 4.331 9.187 7.906 1.00 1.00 H new ATOM 0 HA GLN A 84 6.355 11.227 8.522 1.00 1.00 H new ATOM 0 HB2 GLN A 84 3.896 11.663 8.293 1.00 1.00 H new ATOM 0 HB3 GLN A 84 3.611 10.592 9.650 1.00 1.00 H new ATOM 0 HG2 GLN A 84 4.952 12.082 11.125 1.00 1.00 H new ATOM 0 HG3 GLN A 84 5.279 13.144 9.770 1.00 1.00 H new ATOM 0 HE21 GLN A 84 3.471 14.456 8.877 1.00 1.00 H new ATOM 0 HE22 GLN A 84 2.005 14.689 9.834 1.00 1.00 H new ATOM 112 N TYR A 85 7.085 10.425 10.825 1.00 1.00 N ATOM 113 CA TYR A 85 7.658 9.942 12.083 1.00 1.00 C ATOM 114 C TYR A 85 7.683 11.097 13.086 1.00 1.00 C ATOM 115 O TYR A 85 7.878 12.247 12.693 1.00 1.00 O ATOM 116 CB TYR A 85 9.093 9.431 11.857 1.00 1.00 C ATOM 117 CG TYR A 85 9.263 8.211 10.969 1.00 1.00 C ATOM 118 CD1 TYR A 85 9.254 8.337 9.566 1.00 1.00 C ATOM 119 CD2 TYR A 85 9.524 6.958 11.555 1.00 1.00 C ATOM 120 CE1 TYR A 85 9.497 7.215 8.751 1.00 1.00 C ATOM 121 CE2 TYR A 85 9.779 5.835 10.744 1.00 1.00 C ATOM 122 CZ TYR A 85 9.759 5.958 9.340 1.00 1.00 C ATOM 123 OH TYR A 85 10.005 4.865 8.565 1.00 1.00 O ATOM 0 H TYR A 85 7.447 11.339 10.552 1.00 1.00 H new ATOM 0 HA TYR A 85 7.051 9.121 12.465 1.00 1.00 H new ATOM 0 HB2 TYR A 85 9.678 10.245 11.429 1.00 1.00 H new ATOM 0 HB3 TYR A 85 9.528 9.204 12.830 1.00 1.00 H new ATOM 0 HD1 TYR A 85 9.060 9.298 9.114 1.00 1.00 H new ATOM 0 HD2 TYR A 85 9.529 6.857 12.630 1.00 1.00 H new ATOM 0 HE1 TYR A 85 9.483 7.315 7.676 1.00 1.00 H new ATOM 0 HE2 TYR A 85 9.990 4.878 11.199 1.00 1.00 H new ATOM 0 HH TYR A 85 10.165 4.087 9.139 1.00 1.00 H new ATOM 133 N LYS A 86 7.552 10.788 14.377 1.00 1.00 N ATOM 134 CA LYS A 86 7.633 11.747 15.493 1.00 1.00 C ATOM 135 C LYS A 86 8.582 11.213 16.566 1.00 1.00 C ATOM 136 O LYS A 86 8.584 10.015 16.825 1.00 1.00 O ATOM 137 CB LYS A 86 6.215 11.987 16.050 1.00 1.00 C ATOM 138 CG LYS A 86 6.162 13.010 17.199 1.00 1.00 C ATOM 139 CD LYS A 86 4.712 13.303 17.614 1.00 1.00 C ATOM 140 CE LYS A 86 4.677 14.340 18.749 1.00 1.00 C ATOM 141 NZ LYS A 86 3.280 14.655 19.165 1.00 1.00 N ATOM 0 H LYS A 86 7.381 9.833 14.691 1.00 1.00 H new ATOM 0 HA LYS A 86 8.032 12.701 15.148 1.00 1.00 H new ATOM 0 HB2 LYS A 86 5.571 12.330 15.241 1.00 1.00 H new ATOM 0 HB3 LYS A 86 5.808 11.039 16.401 1.00 1.00 H new ATOM 0 HG2 LYS A 86 6.718 12.629 18.055 1.00 1.00 H new ATOM 0 HG3 LYS A 86 6.649 13.935 16.889 1.00 1.00 H new ATOM 0 HD2 LYS A 86 4.150 13.674 16.757 1.00 1.00 H new ATOM 0 HD3 LYS A 86 4.227 12.382 17.939 1.00 1.00 H new ATOM 0 HE2 LYS A 86 5.235 13.961 19.605 1.00 1.00 H new ATOM 0 HE3 LYS A 86 5.174 15.253 18.423 1.00 1.00 H new ATOM 0 HZ1 LYS A 86 3.296 15.357 19.932 1.00 1.00 H new ATOM 0 HZ2 LYS A 86 2.755 15.040 18.354 1.00 1.00 H new ATOM 0 HZ3 LYS A 86 2.814 13.788 19.500 1.00 1.00 H new ATOM 155 N ASN A 87 9.341 12.101 17.207 1.00 1.00 N ATOM 156 CA ASN A 87 10.360 11.744 18.204 1.00 1.00 C ATOM 157 C ASN A 87 10.070 12.388 19.577 1.00 1.00 C ATOM 158 O ASN A 87 10.526 13.504 19.835 1.00 1.00 O ATOM 159 CB ASN A 87 11.752 12.100 17.657 1.00 1.00 C ATOM 160 CG ASN A 87 12.886 11.592 18.534 1.00 1.00 C ATOM 161 OD1 ASN A 87 12.699 11.043 19.612 1.00 1.00 O ATOM 162 ND2 ASN A 87 14.107 11.735 18.084 1.00 1.00 N ATOM 0 H ASN A 87 9.267 13.106 17.048 1.00 1.00 H new ATOM 0 HA ASN A 87 10.331 10.669 18.379 1.00 1.00 H new ATOM 0 HB2 ASN A 87 11.860 11.683 16.656 1.00 1.00 H new ATOM 0 HB3 ASN A 87 11.832 13.183 17.561 1.00 1.00 H new ATOM 0 HD21 ASN A 87 14.896 11.390 18.631 1.00 1.00 H new ATOM 0 HD22 ASN A 87 14.270 12.192 17.186 1.00 1.00 H new ATOM 169 N PRO A 88 9.340 11.701 20.482 1.00 1.00 N ATOM 170 CA PRO A 88 9.044 12.164 21.848 1.00 1.00 C ATOM 171 C PRO A 88 10.230 12.713 22.666 1.00 1.00 C ATOM 172 O PRO A 88 10.022 13.531 23.563 1.00 1.00 O ATOM 173 CB PRO A 88 8.420 10.954 22.550 1.00 1.00 C ATOM 174 CG PRO A 88 7.724 10.203 21.417 1.00 1.00 C ATOM 175 CD PRO A 88 8.645 10.441 20.223 1.00 1.00 C ATOM 0 HA PRO A 88 8.390 13.033 21.777 1.00 1.00 H new ATOM 0 HB2 PRO A 88 9.177 10.337 23.035 1.00 1.00 H new ATOM 0 HB3 PRO A 88 7.714 11.258 23.323 1.00 1.00 H new ATOM 0 HG2 PRO A 88 7.622 9.141 21.641 1.00 1.00 H new ATOM 0 HG3 PRO A 88 6.721 10.589 21.235 1.00 1.00 H new ATOM 0 HD2 PRO A 88 9.355 9.622 20.111 1.00 1.00 H new ATOM 0 HD3 PRO A 88 8.073 10.496 19.297 1.00 1.00 H new ATOM 183 N HIS A 89 11.472 12.293 22.369 1.00 1.00 N ATOM 184 CA HIS A 89 12.692 12.763 23.060 1.00 1.00 C ATOM 185 C HIS A 89 13.003 14.251 22.830 1.00 1.00 C ATOM 186 O HIS A 89 13.625 14.887 23.685 1.00 1.00 O ATOM 187 CB HIS A 89 13.891 11.894 22.652 1.00 1.00 C ATOM 188 CG HIS A 89 13.648 10.422 22.882 1.00 1.00 C ATOM 189 ND1 HIS A 89 13.266 9.503 21.919 1.00 1.00 N ATOM 190 CD2 HIS A 89 13.704 9.775 24.086 1.00 1.00 C ATOM 191 CE1 HIS A 89 13.090 8.312 22.529 1.00 1.00 C ATOM 192 NE2 HIS A 89 13.358 8.454 23.846 1.00 1.00 N ATOM 0 H HIS A 89 11.662 11.611 21.635 1.00 1.00 H new ATOM 0 HA HIS A 89 12.501 12.661 24.128 1.00 1.00 H new ATOM 0 HB2 HIS A 89 14.114 12.061 21.598 1.00 1.00 H new ATOM 0 HB3 HIS A 89 14.770 12.206 23.217 1.00 1.00 H new ATOM 0 HD1 HIS A 89 13.140 9.693 20.925 1.00 1.00 H new ATOM 0 HD2 HIS A 89 13.967 10.209 25.039 1.00 1.00 H new ATOM 0 HE1 HIS A 89 12.785 7.396 22.044 1.00 1.00 H new ATOM 201 N THR A 90 12.568 14.812 21.695 1.00 1.00 N ATOM 202 CA THR A 90 12.837 16.206 21.280 1.00 1.00 C ATOM 203 C THR A 90 11.584 16.981 20.847 1.00 1.00 C ATOM 204 O THR A 90 11.617 18.212 20.783 1.00 1.00 O ATOM 205 CB THR A 90 13.840 16.233 20.115 1.00 1.00 C ATOM 206 OG1 THR A 90 13.272 15.627 18.983 1.00 1.00 O ATOM 207 CG2 THR A 90 15.127 15.470 20.425 1.00 1.00 C ATOM 0 H THR A 90 12.003 14.300 21.017 1.00 1.00 H new ATOM 0 HA THR A 90 13.240 16.696 22.166 1.00 1.00 H new ATOM 0 HB THR A 90 14.078 17.283 19.944 1.00 1.00 H new ATOM 0 HG1 THR A 90 13.680 15.999 18.173 1.00 1.00 H new ATOM 0 HG21 THR A 90 15.797 15.523 19.567 1.00 1.00 H new ATOM 0 HG22 THR A 90 15.613 15.914 21.293 1.00 1.00 H new ATOM 0 HG23 THR A 90 14.890 14.427 20.636 1.00 1.00 H new ATOM 215 N GLY A 91 10.478 16.282 20.559 1.00 1.00 N ATOM 216 CA GLY A 91 9.246 16.849 20.002 1.00 1.00 C ATOM 217 C GLY A 91 9.245 16.952 18.467 1.00 1.00 C ATOM 218 O GLY A 91 8.265 17.424 17.888 1.00 1.00 O ATOM 0 H GLY A 91 10.416 15.276 20.713 1.00 1.00 H new ATOM 0 HA2 GLY A 91 8.401 16.236 20.316 1.00 1.00 H new ATOM 0 HA3 GLY A 91 9.092 17.843 20.423 1.00 1.00 H new ATOM 222 N GLU A 92 10.329 16.535 17.799 1.00 1.00 N ATOM 223 CA GLU A 92 10.466 16.578 16.338 1.00 1.00 C ATOM 224 C GLU A 92 9.470 15.716 15.564 1.00 1.00 C ATOM 225 O GLU A 92 9.035 14.660 16.021 1.00 1.00 O ATOM 226 CB GLU A 92 11.873 16.119 15.938 1.00 1.00 C ATOM 227 CG GLU A 92 12.786 17.318 15.742 1.00 1.00 C ATOM 228 CD GLU A 92 14.274 16.922 15.807 1.00 1.00 C ATOM 229 OE1 GLU A 92 14.733 16.474 16.888 1.00 1.00 O ATOM 230 OE2 GLU A 92 14.992 17.080 14.789 1.00 1.00 O ATOM 0 H GLU A 92 11.150 16.152 18.268 1.00 1.00 H new ATOM 0 HA GLU A 92 10.265 17.616 16.073 1.00 1.00 H new ATOM 0 HB2 GLU A 92 12.282 15.465 16.708 1.00 1.00 H new ATOM 0 HB3 GLU A 92 11.825 15.537 15.018 1.00 1.00 H new ATOM 0 HG2 GLU A 92 12.575 17.782 14.778 1.00 1.00 H new ATOM 0 HG3 GLU A 92 12.575 18.064 16.508 1.00 1.00 H new ATOM 237 N VAL A 93 9.227 16.124 14.316 1.00 1.00 N ATOM 238 CA VAL A 93 8.475 15.403 13.286 1.00 1.00 C ATOM 239 C VAL A 93 9.217 15.501 11.948 1.00 1.00 C ATOM 240 O VAL A 93 9.742 16.563 11.603 1.00 1.00 O ATOM 241 CB VAL A 93 7.076 16.020 13.135 1.00 1.00 C ATOM 242 CG1 VAL A 93 6.189 15.247 12.146 1.00 1.00 C ATOM 243 CG2 VAL A 93 6.349 16.114 14.474 1.00 1.00 C ATOM 0 H VAL A 93 9.571 17.022 13.977 1.00 1.00 H new ATOM 0 HA VAL A 93 8.380 14.357 13.579 1.00 1.00 H new ATOM 0 HB VAL A 93 7.246 17.022 12.740 1.00 1.00 H new ATOM 0 HG11 VAL A 93 5.213 15.728 12.080 1.00 1.00 H new ATOM 0 HG12 VAL A 93 6.659 15.243 11.163 1.00 1.00 H new ATOM 0 HG13 VAL A 93 6.065 14.221 12.493 1.00 1.00 H new ATOM 0 HG21 VAL A 93 5.364 16.556 14.323 1.00 1.00 H new ATOM 0 HG22 VAL A 93 6.238 15.116 14.899 1.00 1.00 H new ATOM 0 HG23 VAL A 93 6.925 16.737 15.158 1.00 1.00 H new ATOM 253 N ILE A 94 9.215 14.411 11.179 1.00 1.00 N ATOM 254 CA ILE A 94 9.772 14.315 9.823 1.00 1.00 C ATOM 255 C ILE A 94 8.861 13.470 8.929 1.00 1.00 C ATOM 256 O ILE A 94 8.041 12.692 9.407 1.00 1.00 O ATOM 257 CB ILE A 94 11.211 13.729 9.825 1.00 1.00 C ATOM 258 CG1 ILE A 94 11.260 12.325 10.467 1.00 1.00 C ATOM 259 CG2 ILE A 94 12.188 14.716 10.482 1.00 1.00 C ATOM 260 CD1 ILE A 94 12.636 11.651 10.455 1.00 1.00 C ATOM 0 H ILE A 94 8.808 13.531 11.495 1.00 1.00 H new ATOM 0 HA ILE A 94 9.828 15.328 9.424 1.00 1.00 H new ATOM 0 HB ILE A 94 11.528 13.593 8.791 1.00 1.00 H new ATOM 0 HG12 ILE A 94 10.920 12.403 11.500 1.00 1.00 H new ATOM 0 HG13 ILE A 94 10.552 11.680 9.946 1.00 1.00 H new ATOM 0 HG21 ILE A 94 13.192 14.292 10.476 1.00 1.00 H new ATOM 0 HG22 ILE A 94 12.187 15.654 9.926 1.00 1.00 H new ATOM 0 HG23 ILE A 94 11.879 14.904 11.510 1.00 1.00 H new ATOM 0 HD11 ILE A 94 12.565 10.671 10.928 1.00 1.00 H new ATOM 0 HD12 ILE A 94 12.975 11.534 9.426 1.00 1.00 H new ATOM 0 HD13 ILE A 94 13.348 12.268 11.003 1.00 1.00 H new ATOM 272 N GLU A 95 9.061 13.589 7.623 1.00 1.00 N ATOM 273 CA GLU A 95 8.360 12.845 6.568 1.00 1.00 C ATOM 274 C GLU A 95 9.319 12.434 5.439 1.00 1.00 C ATOM 275 O GLU A 95 10.166 13.217 5.003 1.00 1.00 O ATOM 276 CB GLU A 95 7.222 13.705 5.985 1.00 1.00 C ATOM 277 CG GLU A 95 5.999 13.755 6.906 1.00 1.00 C ATOM 278 CD GLU A 95 4.938 14.789 6.485 1.00 1.00 C ATOM 279 OE1 GLU A 95 4.857 15.165 5.290 1.00 1.00 O ATOM 280 OE2 GLU A 95 4.159 15.219 7.371 1.00 1.00 O ATOM 0 H GLU A 95 9.750 14.239 7.245 1.00 1.00 H new ATOM 0 HA GLU A 95 7.949 11.940 7.016 1.00 1.00 H new ATOM 0 HB2 GLU A 95 7.587 14.718 5.814 1.00 1.00 H new ATOM 0 HB3 GLU A 95 6.927 13.304 5.015 1.00 1.00 H new ATOM 0 HG2 GLU A 95 5.538 12.768 6.934 1.00 1.00 H new ATOM 0 HG3 GLU A 95 6.330 13.981 7.920 1.00 1.00 H new ATOM 287 N THR A 96 9.175 11.194 4.960 1.00 1.00 N ATOM 288 CA THR A 96 9.951 10.606 3.852 1.00 1.00 C ATOM 289 C THR A 96 9.132 9.537 3.112 1.00 1.00 C ATOM 290 O THR A 96 8.174 9.001 3.663 1.00 1.00 O ATOM 291 CB THR A 96 11.293 10.045 4.379 1.00 1.00 C ATOM 292 OG1 THR A 96 11.923 9.272 3.378 1.00 1.00 O ATOM 293 CG2 THR A 96 11.164 9.139 5.608 1.00 1.00 C ATOM 0 H THR A 96 8.490 10.544 5.345 1.00 1.00 H new ATOM 0 HA THR A 96 10.178 11.389 3.128 1.00 1.00 H new ATOM 0 HB THR A 96 11.868 10.927 4.660 1.00 1.00 H new ATOM 0 HG1 THR A 96 12.342 8.486 3.787 1.00 1.00 H new ATOM 0 HG21 THR A 96 12.152 8.791 5.909 1.00 1.00 H new ATOM 0 HG22 THR A 96 10.711 9.699 6.427 1.00 1.00 H new ATOM 0 HG23 THR A 96 10.537 8.282 5.364 1.00 1.00 H new ATOM 301 N LYS A 97 9.500 9.200 1.865 1.00 1.00 N ATOM 302 CA LYS A 97 8.937 8.060 1.103 1.00 1.00 C ATOM 303 C LYS A 97 9.665 6.726 1.360 1.00 1.00 C ATOM 304 O LYS A 97 9.279 5.704 0.793 1.00 1.00 O ATOM 305 CB LYS A 97 8.916 8.407 -0.400 1.00 1.00 C ATOM 306 CG LYS A 97 7.903 9.521 -0.709 1.00 1.00 C ATOM 307 CD LYS A 97 7.857 9.833 -2.212 1.00 1.00 C ATOM 308 CE LYS A 97 6.828 10.940 -2.487 1.00 1.00 C ATOM 309 NZ LYS A 97 6.766 11.294 -3.937 1.00 1.00 N ATOM 0 H LYS A 97 10.209 9.717 1.344 1.00 1.00 H new ATOM 0 HA LYS A 97 7.919 7.904 1.459 1.00 1.00 H new ATOM 0 HB2 LYS A 97 9.911 8.721 -0.715 1.00 1.00 H new ATOM 0 HB3 LYS A 97 8.665 7.516 -0.976 1.00 1.00 H new ATOM 0 HG2 LYS A 97 6.913 9.220 -0.368 1.00 1.00 H new ATOM 0 HG3 LYS A 97 8.170 10.422 -0.157 1.00 1.00 H new ATOM 0 HD2 LYS A 97 8.842 10.147 -2.557 1.00 1.00 H new ATOM 0 HD3 LYS A 97 7.595 8.934 -2.771 1.00 1.00 H new ATOM 0 HE2 LYS A 97 5.844 10.613 -2.151 1.00 1.00 H new ATOM 0 HE3 LYS A 97 7.085 11.827 -1.907 1.00 1.00 H new ATOM 0 HZ1 LYS A 97 6.060 12.044 -4.081 1.00 1.00 H new ATOM 0 HZ2 LYS A 97 7.698 11.630 -4.252 1.00 1.00 H new ATOM 0 HZ3 LYS A 97 6.496 10.454 -4.488 1.00 1.00 H new ATOM 323 N GLY A 98 10.706 6.728 2.203 1.00 1.00 N ATOM 324 CA GLY A 98 11.475 5.532 2.595 1.00 1.00 C ATOM 325 C GLY A 98 12.930 5.510 2.104 1.00 1.00 C ATOM 326 O GLY A 98 13.614 4.502 2.284 1.00 1.00 O ATOM 0 H GLY A 98 11.048 7.582 2.644 1.00 1.00 H new ATOM 0 HA2 GLY A 98 11.472 5.456 3.682 1.00 1.00 H new ATOM 0 HA3 GLY A 98 10.964 4.648 2.213 1.00 1.00 H new ATOM 330 N GLY A 99 13.406 6.591 1.472 1.00 1.00 N ATOM 331 CA GLY A 99 14.797 6.736 1.016 1.00 1.00 C ATOM 332 C GLY A 99 15.801 6.979 2.152 1.00 1.00 C ATOM 333 O GLY A 99 15.436 7.068 3.327 1.00 1.00 O ATOM 0 H GLY A 99 12.827 7.403 1.259 1.00 1.00 H new ATOM 0 HA2 GLY A 99 15.087 5.836 0.474 1.00 1.00 H new ATOM 0 HA3 GLY A 99 14.853 7.565 0.311 1.00 1.00 H new ATOM 337 N ASN A 100 17.085 7.104 1.802 1.00 1.00 N ATOM 338 CA ASN A 100 18.187 7.396 2.729 1.00 1.00 C ATOM 339 C ASN A 100 18.084 8.820 3.322 1.00 1.00 C ATOM 340 O ASN A 100 18.702 9.767 2.828 1.00 1.00 O ATOM 341 CB ASN A 100 19.523 7.139 2.000 1.00 1.00 C ATOM 342 CG ASN A 100 20.742 7.336 2.897 1.00 1.00 C ATOM 343 OD1 ASN A 100 20.678 7.256 4.117 1.00 1.00 O ATOM 344 ND2 ASN A 100 21.895 7.598 2.320 1.00 1.00 N ATOM 0 H ASN A 100 17.397 7.002 0.836 1.00 1.00 H new ATOM 0 HA ASN A 100 18.128 6.731 3.590 1.00 1.00 H new ATOM 0 HB2 ASN A 100 19.527 6.121 1.610 1.00 1.00 H new ATOM 0 HB3 ASN A 100 19.597 7.809 1.144 1.00 1.00 H new ATOM 0 HD21 ASN A 100 22.731 7.734 2.889 1.00 1.00 H new ATOM 0 HD22 ASN A 100 21.953 7.666 1.304 1.00 1.00 H new ATOM 351 N HIS A 101 17.287 8.969 4.391 1.00 1.00 N ATOM 352 CA HIS A 101 17.005 10.238 5.077 1.00 1.00 C ATOM 353 C HIS A 101 17.780 10.295 6.401 1.00 1.00 C ATOM 354 O HIS A 101 17.299 9.796 7.416 1.00 1.00 O ATOM 355 CB HIS A 101 15.470 10.366 5.231 1.00 1.00 C ATOM 356 CG HIS A 101 15.017 11.746 5.639 1.00 1.00 C ATOM 357 ND1 HIS A 101 14.808 12.198 6.929 1.00 1.00 N ATOM 358 CD2 HIS A 101 14.756 12.786 4.788 1.00 1.00 C ATOM 359 CE1 HIS A 101 14.467 13.506 6.870 1.00 1.00 C ATOM 360 NE2 HIS A 101 14.420 13.878 5.572 1.00 1.00 N ATOM 0 H HIS A 101 16.803 8.179 4.817 1.00 1.00 H new ATOM 0 HA HIS A 101 17.347 11.099 4.503 1.00 1.00 H new ATOM 0 HB2 HIS A 101 14.995 10.101 4.286 1.00 1.00 H new ATOM 0 HB3 HIS A 101 15.126 9.646 5.973 1.00 1.00 H new ATOM 0 HD2 HIS A 101 14.803 12.760 3.709 1.00 1.00 H new ATOM 0 HE1 HIS A 101 14.266 14.145 7.717 1.00 1.00 H new ATOM 0 HE2 HIS A 101 14.178 14.807 5.227 1.00 1.00 H new ATOM 369 N LYS A 102 18.978 10.895 6.405 1.00 1.00 N ATOM 370 CA LYS A 102 19.967 10.867 7.514 1.00 1.00 C ATOM 371 C LYS A 102 19.391 11.114 8.915 1.00 1.00 C ATOM 372 O LYS A 102 19.725 10.377 9.836 1.00 1.00 O ATOM 373 CB LYS A 102 21.104 11.852 7.167 1.00 1.00 C ATOM 374 CG LYS A 102 22.262 11.942 8.181 1.00 1.00 C ATOM 375 CD LYS A 102 23.008 10.613 8.399 1.00 1.00 C ATOM 376 CE LYS A 102 24.182 10.758 9.383 1.00 1.00 C ATOM 377 NZ LYS A 102 25.333 11.520 8.809 1.00 1.00 N ATOM 0 H LYS A 102 19.307 11.438 5.607 1.00 1.00 H new ATOM 0 HA LYS A 102 20.346 9.848 7.586 1.00 1.00 H new ATOM 0 HB2 LYS A 102 21.518 11.570 6.199 1.00 1.00 H new ATOM 0 HB3 LYS A 102 20.672 12.846 7.051 1.00 1.00 H new ATOM 0 HG2 LYS A 102 22.973 12.694 7.839 1.00 1.00 H new ATOM 0 HG3 LYS A 102 21.868 12.287 9.137 1.00 1.00 H new ATOM 0 HD2 LYS A 102 22.311 9.865 8.776 1.00 1.00 H new ATOM 0 HD3 LYS A 102 23.381 10.247 7.443 1.00 1.00 H new ATOM 0 HE2 LYS A 102 23.833 11.261 10.285 1.00 1.00 H new ATOM 0 HE3 LYS A 102 24.523 9.767 9.683 1.00 1.00 H new ATOM 0 HZ1 LYS A 102 26.093 11.586 9.516 1.00 1.00 H new ATOM 0 HZ2 LYS A 102 25.688 11.029 7.964 1.00 1.00 H new ATOM 0 HZ3 LYS A 102 25.020 12.477 8.547 1.00 1.00 H new ATOM 391 N THR A 103 18.465 12.061 9.065 1.00 1.00 N ATOM 392 CA THR A 103 17.780 12.350 10.347 1.00 1.00 C ATOM 393 C THR A 103 17.027 11.134 10.910 1.00 1.00 C ATOM 394 O THR A 103 17.088 10.870 12.107 1.00 1.00 O ATOM 395 CB THR A 103 16.819 13.544 10.178 1.00 1.00 C ATOM 396 OG1 THR A 103 17.517 14.616 9.574 1.00 1.00 O ATOM 397 CG2 THR A 103 16.232 14.050 11.496 1.00 1.00 C ATOM 0 H THR A 103 18.159 12.661 8.299 1.00 1.00 H new ATOM 0 HA THR A 103 18.555 12.602 11.071 1.00 1.00 H new ATOM 0 HB THR A 103 15.992 13.189 9.563 1.00 1.00 H new ATOM 0 HG1 THR A 103 16.912 15.379 9.462 1.00 1.00 H new ATOM 0 HG21 THR A 103 15.566 14.890 11.299 1.00 1.00 H new ATOM 0 HG22 THR A 103 15.672 13.248 11.977 1.00 1.00 H new ATOM 0 HG23 THR A 103 17.039 14.373 12.153 1.00 1.00 H new ATOM 405 N LEU A 104 16.380 10.335 10.050 1.00 1.00 N ATOM 406 CA LEU A 104 15.701 9.094 10.458 1.00 1.00 C ATOM 407 C LEU A 104 16.740 8.041 10.857 1.00 1.00 C ATOM 408 O LEU A 104 16.598 7.413 11.898 1.00 1.00 O ATOM 409 CB LEU A 104 14.817 8.597 9.289 1.00 1.00 C ATOM 410 CG LEU A 104 14.002 7.323 9.593 1.00 1.00 C ATOM 411 CD1 LEU A 104 12.961 7.561 10.683 1.00 1.00 C ATOM 412 CD2 LEU A 104 13.273 6.851 8.338 1.00 1.00 C ATOM 0 H LEU A 104 16.312 10.530 9.051 1.00 1.00 H new ATOM 0 HA LEU A 104 15.064 9.279 11.323 1.00 1.00 H new ATOM 0 HB2 LEU A 104 14.128 9.394 9.008 1.00 1.00 H new ATOM 0 HB3 LEU A 104 15.454 8.407 8.425 1.00 1.00 H new ATOM 0 HG LEU A 104 14.710 6.569 9.935 1.00 1.00 H new ATOM 0 HD11 LEU A 104 12.409 6.639 10.867 1.00 1.00 H new ATOM 0 HD12 LEU A 104 13.460 7.874 11.600 1.00 1.00 H new ATOM 0 HD13 LEU A 104 12.270 8.340 10.362 1.00 1.00 H new ATOM 0 HD21 LEU A 104 12.702 5.951 8.566 1.00 1.00 H new ATOM 0 HD22 LEU A 104 12.596 7.633 7.994 1.00 1.00 H new ATOM 0 HD23 LEU A 104 14.000 6.631 7.556 1.00 1.00 H new ATOM 424 N LYS A 105 17.817 7.887 10.073 1.00 1.00 N ATOM 425 CA LYS A 105 18.924 6.963 10.377 1.00 1.00 C ATOM 426 C LYS A 105 19.555 7.241 11.735 1.00 1.00 C ATOM 427 O LYS A 105 19.765 6.321 12.521 1.00 1.00 O ATOM 428 CB LYS A 105 19.980 7.044 9.265 1.00 1.00 C ATOM 429 CG LYS A 105 20.838 5.770 9.215 1.00 1.00 C ATOM 430 CD LYS A 105 21.876 5.830 8.085 1.00 1.00 C ATOM 431 CE LYS A 105 22.699 4.534 8.058 1.00 1.00 C ATOM 432 NZ LYS A 105 23.717 4.545 6.970 1.00 1.00 N ATOM 0 H LYS A 105 17.947 8.403 9.203 1.00 1.00 H new ATOM 0 HA LYS A 105 18.514 5.954 10.422 1.00 1.00 H new ATOM 0 HB2 LYS A 105 19.488 7.191 8.304 1.00 1.00 H new ATOM 0 HB3 LYS A 105 20.621 7.910 9.431 1.00 1.00 H new ATOM 0 HG2 LYS A 105 21.346 5.636 10.170 1.00 1.00 H new ATOM 0 HG3 LYS A 105 20.194 4.902 9.072 1.00 1.00 H new ATOM 0 HD2 LYS A 105 21.375 5.972 7.127 1.00 1.00 H new ATOM 0 HD3 LYS A 105 22.535 6.686 8.231 1.00 1.00 H new ATOM 0 HE2 LYS A 105 23.196 4.399 9.019 1.00 1.00 H new ATOM 0 HE3 LYS A 105 22.032 3.683 7.922 1.00 1.00 H new ATOM 0 HZ1 LYS A 105 24.251 3.653 6.986 1.00 1.00 H new ATOM 0 HZ2 LYS A 105 23.242 4.648 6.051 1.00 1.00 H new ATOM 0 HZ3 LYS A 105 24.370 5.342 7.113 1.00 1.00 H new ATOM 446 N GLU A 106 19.774 8.520 12.040 1.00 1.00 N ATOM 447 CA GLU A 106 20.219 8.951 13.362 1.00 1.00 C ATOM 448 C GLU A 106 19.257 8.509 14.462 1.00 1.00 C ATOM 449 O GLU A 106 19.684 7.945 15.462 1.00 1.00 O ATOM 450 CB GLU A 106 20.410 10.473 13.410 1.00 1.00 C ATOM 451 CG GLU A 106 21.802 10.861 12.916 1.00 1.00 C ATOM 452 CD GLU A 106 22.043 12.374 13.066 1.00 1.00 C ATOM 453 OE1 GLU A 106 22.258 12.839 14.215 1.00 1.00 O ATOM 454 OE2 GLU A 106 22.030 13.104 12.046 1.00 1.00 O ATOM 0 H GLU A 106 19.648 9.285 11.377 1.00 1.00 H new ATOM 0 HA GLU A 106 21.179 8.469 13.544 1.00 1.00 H new ATOM 0 HB2 GLU A 106 19.652 10.959 12.795 1.00 1.00 H new ATOM 0 HB3 GLU A 106 20.269 10.830 14.430 1.00 1.00 H new ATOM 0 HG2 GLU A 106 22.557 10.312 13.479 1.00 1.00 H new ATOM 0 HG3 GLU A 106 21.913 10.574 11.870 1.00 1.00 H new ATOM 461 N TRP A 107 17.951 8.694 14.265 1.00 1.00 N ATOM 462 CA TRP A 107 16.944 8.253 15.234 1.00 1.00 C ATOM 463 C TRP A 107 16.962 6.731 15.431 1.00 1.00 C ATOM 464 O TRP A 107 16.929 6.266 16.570 1.00 1.00 O ATOM 465 CB TRP A 107 15.546 8.769 14.844 1.00 1.00 C ATOM 466 CG TRP A 107 15.341 10.262 14.816 1.00 1.00 C ATOM 467 CD1 TRP A 107 16.276 11.212 15.063 1.00 1.00 C ATOM 468 CD2 TRP A 107 14.113 11.002 14.511 1.00 1.00 C ATOM 469 NE1 TRP A 107 15.722 12.469 14.946 1.00 1.00 N ATOM 470 CE2 TRP A 107 14.397 12.398 14.590 1.00 1.00 C ATOM 471 CE3 TRP A 107 12.787 10.648 14.175 1.00 1.00 C ATOM 472 CZ2 TRP A 107 13.440 13.386 14.343 1.00 1.00 C ATOM 473 CZ3 TRP A 107 11.803 11.637 13.950 1.00 1.00 C ATOM 474 CH2 TRP A 107 12.127 13.004 14.028 1.00 1.00 C ATOM 0 H TRP A 107 17.563 9.149 13.439 1.00 1.00 H new ATOM 0 HA TRP A 107 17.200 8.690 16.199 1.00 1.00 H new ATOM 0 HB2 TRP A 107 15.306 8.377 13.855 1.00 1.00 H new ATOM 0 HB3 TRP A 107 14.823 8.343 15.540 1.00 1.00 H new ATOM 0 HD1 TRP A 107 17.307 11.013 15.315 1.00 1.00 H new ATOM 0 HE1 TRP A 107 16.230 13.339 15.103 1.00 1.00 H new ATOM 0 HE3 TRP A 107 12.521 9.605 14.089 1.00 1.00 H new ATOM 0 HZ2 TRP A 107 13.708 14.431 14.394 1.00 1.00 H new ATOM 0 HZ3 TRP A 107 10.791 11.340 13.716 1.00 1.00 H new ATOM 0 HH2 TRP A 107 11.371 13.754 13.847 1.00 1.00 H new ATOM 485 N LYS A 108 17.098 5.943 14.349 1.00 1.00 N ATOM 486 CA LYS A 108 17.201 4.464 14.409 1.00 1.00 C ATOM 487 C LYS A 108 18.439 4.038 15.198 1.00 1.00 C ATOM 488 O LYS A 108 18.354 3.148 16.038 1.00 1.00 O ATOM 489 CB LYS A 108 17.197 3.854 12.987 1.00 1.00 C ATOM 490 CG LYS A 108 15.882 4.124 12.233 1.00 1.00 C ATOM 491 CD LYS A 108 15.859 3.513 10.818 1.00 1.00 C ATOM 492 CE LYS A 108 14.942 2.286 10.791 1.00 1.00 C ATOM 493 NZ LYS A 108 14.935 1.588 9.473 1.00 1.00 N ATOM 0 H LYS A 108 17.140 6.312 13.399 1.00 1.00 H new ATOM 0 HA LYS A 108 16.326 4.080 14.934 1.00 1.00 H new ATOM 0 HB2 LYS A 108 18.030 4.265 12.417 1.00 1.00 H new ATOM 0 HB3 LYS A 108 17.358 2.778 13.056 1.00 1.00 H new ATOM 0 HG2 LYS A 108 15.050 3.720 12.810 1.00 1.00 H new ATOM 0 HG3 LYS A 108 15.727 5.200 12.160 1.00 1.00 H new ATOM 0 HD2 LYS A 108 15.510 4.254 10.099 1.00 1.00 H new ATOM 0 HD3 LYS A 108 16.868 3.230 10.519 1.00 1.00 H new ATOM 0 HE2 LYS A 108 15.259 1.586 11.564 1.00 1.00 H new ATOM 0 HE3 LYS A 108 13.926 2.594 11.037 1.00 1.00 H new ATOM 0 HZ1 LYS A 108 14.188 0.864 9.467 1.00 1.00 H new ATOM 0 HZ2 LYS A 108 14.754 2.278 8.716 1.00 1.00 H new ATOM 0 HZ3 LYS A 108 15.858 1.135 9.315 1.00 1.00 H new ATOM 507 N ALA A 109 19.563 4.723 14.993 1.00 1.00 N ATOM 508 CA ALA A 109 20.811 4.465 15.712 1.00 1.00 C ATOM 509 C ALA A 109 20.737 4.857 17.204 1.00 1.00 C ATOM 510 O ALA A 109 21.281 4.156 18.062 1.00 1.00 O ATOM 511 CB ALA A 109 21.934 5.218 14.989 1.00 1.00 C ATOM 0 H ALA A 109 19.634 5.482 14.315 1.00 1.00 H new ATOM 0 HA ALA A 109 21.007 3.393 15.708 1.00 1.00 H new ATOM 0 HB1 ALA A 109 22.879 5.044 15.504 1.00 1.00 H new ATOM 0 HB2 ALA A 109 22.009 4.861 13.962 1.00 1.00 H new ATOM 0 HB3 ALA A 109 21.713 6.285 14.987 1.00 1.00 H new ATOM 517 N LYS A 110 20.055 5.971 17.516 1.00 1.00 N ATOM 518 CA LYS A 110 19.967 6.553 18.870 1.00 1.00 C ATOM 519 C LYS A 110 18.919 5.891 19.778 1.00 1.00 C ATOM 520 O LYS A 110 19.154 5.787 20.983 1.00 1.00 O ATOM 521 CB LYS A 110 19.696 8.064 18.761 1.00 1.00 C ATOM 522 CG LYS A 110 20.918 8.833 18.229 1.00 1.00 C ATOM 523 CD LYS A 110 20.565 10.293 17.902 1.00 1.00 C ATOM 524 CE LYS A 110 21.707 10.947 17.105 1.00 1.00 C ATOM 525 NZ LYS A 110 21.457 12.394 16.843 1.00 1.00 N ATOM 0 H LYS A 110 19.537 6.506 16.819 1.00 1.00 H new ATOM 0 HA LYS A 110 20.928 6.364 19.348 1.00 1.00 H new ATOM 0 HB2 LYS A 110 18.846 8.233 18.100 1.00 1.00 H new ATOM 0 HB3 LYS A 110 19.421 8.454 19.741 1.00 1.00 H new ATOM 0 HG2 LYS A 110 21.716 8.808 18.971 1.00 1.00 H new ATOM 0 HG3 LYS A 110 21.298 8.340 17.334 1.00 1.00 H new ATOM 0 HD2 LYS A 110 19.640 10.332 17.326 1.00 1.00 H new ATOM 0 HD3 LYS A 110 20.390 10.848 18.824 1.00 1.00 H new ATOM 0 HE2 LYS A 110 22.641 10.836 17.655 1.00 1.00 H new ATOM 0 HE3 LYS A 110 21.831 10.424 16.157 1.00 1.00 H new ATOM 0 HZ1 LYS A 110 21.746 12.626 15.871 1.00 1.00 H new ATOM 0 HZ2 LYS A 110 20.444 12.598 16.961 1.00 1.00 H new ATOM 0 HZ3 LYS A 110 22.007 12.968 17.514 1.00 1.00 H new ATOM 539 N TRP A 111 17.800 5.416 19.215 1.00 1.00 N ATOM 540 CA TRP A 111 16.631 4.928 19.972 1.00 1.00 C ATOM 541 C TRP A 111 16.092 3.552 19.538 1.00 1.00 C ATOM 542 O TRP A 111 15.187 3.020 20.184 1.00 1.00 O ATOM 543 CB TRP A 111 15.537 6.008 19.947 1.00 1.00 C ATOM 544 CG TRP A 111 15.949 7.263 20.663 1.00 1.00 C ATOM 545 CD1 TRP A 111 16.176 7.357 21.994 1.00 1.00 C ATOM 546 CD2 TRP A 111 16.300 8.572 20.115 1.00 1.00 C ATOM 547 NE1 TRP A 111 16.646 8.619 22.305 1.00 1.00 N ATOM 548 CE2 TRP A 111 16.776 9.399 21.177 1.00 1.00 C ATOM 549 CE3 TRP A 111 16.301 9.133 18.820 1.00 1.00 C ATOM 550 CZ2 TRP A 111 17.257 10.698 20.962 1.00 1.00 C ATOM 551 CZ3 TRP A 111 16.802 10.430 18.592 1.00 1.00 C ATOM 552 CH2 TRP A 111 17.272 11.217 19.656 1.00 1.00 C ATOM 0 H TRP A 111 17.676 5.358 18.204 1.00 1.00 H new ATOM 0 HA TRP A 111 16.970 4.752 20.993 1.00 1.00 H new ATOM 0 HB2 TRP A 111 15.292 6.248 18.912 1.00 1.00 H new ATOM 0 HB3 TRP A 111 14.631 5.613 20.406 1.00 1.00 H new ATOM 0 HD1 TRP A 111 16.014 6.563 22.708 1.00 1.00 H new ATOM 0 HE1 TRP A 111 16.868 8.933 23.250 1.00 1.00 H new ATOM 0 HE3 TRP A 111 15.912 8.560 17.992 1.00 1.00 H new ATOM 0 HZ2 TRP A 111 17.612 11.293 21.790 1.00 1.00 H new ATOM 0 HZ3 TRP A 111 16.825 10.824 17.587 1.00 1.00 H new ATOM 0 HH2 TRP A 111 17.643 12.215 19.472 1.00 1.00 H new ATOM 563 N GLY A 112 16.670 2.945 18.497 1.00 1.00 N ATOM 564 CA GLY A 112 16.380 1.583 18.041 1.00 1.00 C ATOM 565 C GLY A 112 15.502 1.566 16.783 1.00 1.00 C ATOM 566 O GLY A 112 14.435 2.185 16.780 1.00 1.00 O ATOM 0 H GLY A 112 17.379 3.407 17.928 1.00 1.00 H new ATOM 0 HA2 GLY A 112 17.316 1.064 17.835 1.00 1.00 H new ATOM 0 HA3 GLY A 112 15.879 1.034 18.838 1.00 1.00 H new ATOM 570 N PRO A 113 15.884 0.841 15.713 1.00 1.00 N ATOM 571 CA PRO A 113 15.140 0.836 14.455 1.00 1.00 C ATOM 572 C PRO A 113 13.710 0.303 14.599 1.00 1.00 C ATOM 573 O PRO A 113 12.810 0.833 13.959 1.00 1.00 O ATOM 574 CB PRO A 113 15.974 0.005 13.471 1.00 1.00 C ATOM 575 CG PRO A 113 16.938 -0.782 14.347 1.00 1.00 C ATOM 576 CD PRO A 113 17.119 0.086 15.578 1.00 1.00 C ATOM 0 HA PRO A 113 15.002 1.855 14.094 1.00 1.00 H new ATOM 0 HB2 PRO A 113 15.343 -0.660 12.881 1.00 1.00 H new ATOM 0 HB3 PRO A 113 16.509 0.644 12.768 1.00 1.00 H new ATOM 0 HG2 PRO A 113 16.532 -1.760 14.606 1.00 1.00 H new ATOM 0 HG3 PRO A 113 17.887 -0.955 13.839 1.00 1.00 H new ATOM 0 HD2 PRO A 113 17.304 -0.523 16.463 1.00 1.00 H new ATOM 0 HD3 PRO A 113 17.974 0.752 15.465 1.00 1.00 H new ATOM 584 N GLU A 114 13.474 -0.683 15.467 1.00 1.00 N ATOM 585 CA GLU A 114 12.140 -1.244 15.700 1.00 1.00 C ATOM 586 C GLU A 114 11.205 -0.248 16.399 1.00 1.00 C ATOM 587 O GLU A 114 10.033 -0.121 16.039 1.00 1.00 O ATOM 588 CB GLU A 114 12.253 -2.529 16.533 1.00 1.00 C ATOM 589 CG GLU A 114 12.941 -3.665 15.767 1.00 1.00 C ATOM 590 CD GLU A 114 12.971 -4.956 16.608 1.00 1.00 C ATOM 591 OE1 GLU A 114 13.948 -5.170 17.370 1.00 1.00 O ATOM 592 OE2 GLU A 114 12.021 -5.773 16.510 1.00 1.00 O ATOM 0 H GLU A 114 14.205 -1.117 16.031 1.00 1.00 H new ATOM 0 HA GLU A 114 11.706 -1.470 14.726 1.00 1.00 H new ATOM 0 HB2 GLU A 114 12.812 -2.319 17.445 1.00 1.00 H new ATOM 0 HB3 GLU A 114 11.257 -2.851 16.836 1.00 1.00 H new ATOM 0 HG2 GLU A 114 12.415 -3.849 14.830 1.00 1.00 H new ATOM 0 HG3 GLU A 114 13.958 -3.371 15.509 1.00 1.00 H new ATOM 599 N ALA A 115 11.739 0.502 17.368 1.00 1.00 N ATOM 600 CA ALA A 115 11.014 1.577 18.047 1.00 1.00 C ATOM 601 C ALA A 115 10.671 2.710 17.063 1.00 1.00 C ATOM 602 O ALA A 115 9.515 3.112 16.948 1.00 1.00 O ATOM 603 CB ALA A 115 11.867 2.089 19.213 1.00 1.00 C ATOM 0 H ALA A 115 12.694 0.378 17.705 1.00 1.00 H new ATOM 0 HA ALA A 115 10.070 1.195 18.437 1.00 1.00 H new ATOM 0 HB1 ALA A 115 11.337 2.891 19.727 1.00 1.00 H new ATOM 0 HB2 ALA A 115 12.056 1.273 19.911 1.00 1.00 H new ATOM 0 HB3 ALA A 115 12.815 2.467 18.831 1.00 1.00 H new ATOM 609 N VAL A 116 11.658 3.165 16.288 1.00 1.00 N ATOM 610 CA VAL A 116 11.470 4.228 15.294 1.00 1.00 C ATOM 611 C VAL A 116 10.506 3.815 14.179 1.00 1.00 C ATOM 612 O VAL A 116 9.638 4.594 13.806 1.00 1.00 O ATOM 613 CB VAL A 116 12.831 4.673 14.741 1.00 1.00 C ATOM 614 CG1 VAL A 116 12.700 5.715 13.623 1.00 1.00 C ATOM 615 CG2 VAL A 116 13.686 5.297 15.852 1.00 1.00 C ATOM 0 H VAL A 116 12.612 2.807 16.331 1.00 1.00 H new ATOM 0 HA VAL A 116 11.005 5.079 15.791 1.00 1.00 H new ATOM 0 HB VAL A 116 13.299 3.774 14.340 1.00 1.00 H new ATOM 0 HG11 VAL A 116 13.692 5.995 13.268 1.00 1.00 H new ATOM 0 HG12 VAL A 116 12.125 5.294 12.798 1.00 1.00 H new ATOM 0 HG13 VAL A 116 12.190 6.598 14.007 1.00 1.00 H new ATOM 0 HG21 VAL A 116 14.647 5.606 15.441 1.00 1.00 H new ATOM 0 HG22 VAL A 116 13.171 6.165 16.263 1.00 1.00 H new ATOM 0 HG23 VAL A 116 13.848 4.563 16.642 1.00 1.00 H new ATOM 625 N GLU A 117 10.572 2.581 13.670 1.00 1.00 N ATOM 626 CA GLU A 117 9.579 2.081 12.707 1.00 1.00 C ATOM 627 C GLU A 117 8.179 1.945 13.330 1.00 1.00 C ATOM 628 O GLU A 117 7.178 2.062 12.623 1.00 1.00 O ATOM 629 CB GLU A 117 10.041 0.751 12.089 1.00 1.00 C ATOM 630 CG GLU A 117 11.152 0.989 11.056 1.00 1.00 C ATOM 631 CD GLU A 117 11.755 -0.306 10.469 1.00 1.00 C ATOM 632 OE1 GLU A 117 11.091 -1.373 10.459 1.00 1.00 O ATOM 633 OE2 GLU A 117 12.905 -0.243 9.964 1.00 1.00 O ATOM 0 H GLU A 117 11.301 1.908 13.907 1.00 1.00 H new ATOM 0 HA GLU A 117 9.500 2.822 11.912 1.00 1.00 H new ATOM 0 HB2 GLU A 117 10.403 0.086 12.873 1.00 1.00 H new ATOM 0 HB3 GLU A 117 9.196 0.252 11.614 1.00 1.00 H new ATOM 0 HG2 GLU A 117 10.753 1.593 10.241 1.00 1.00 H new ATOM 0 HG3 GLU A 117 11.948 1.569 11.522 1.00 1.00 H new ATOM 640 N SER A 118 8.083 1.774 14.654 1.00 1.00 N ATOM 641 CA SER A 118 6.810 1.848 15.391 1.00 1.00 C ATOM 642 C SER A 118 6.292 3.294 15.543 1.00 1.00 C ATOM 643 O SER A 118 5.084 3.487 15.709 1.00 1.00 O ATOM 644 CB SER A 118 6.891 1.172 16.764 1.00 1.00 C ATOM 645 OG SER A 118 7.337 -0.173 16.661 1.00 1.00 O ATOM 0 H SER A 118 8.888 1.579 15.249 1.00 1.00 H new ATOM 0 HA SER A 118 6.093 1.298 14.782 1.00 1.00 H new ATOM 0 HB2 SER A 118 7.570 1.733 17.406 1.00 1.00 H new ATOM 0 HB3 SER A 118 5.911 1.195 17.240 1.00 1.00 H new ATOM 0 HG SER A 118 8.270 -0.186 16.361 1.00 1.00 H new ATOM 651 N TRP A 119 7.154 4.319 15.441 1.00 1.00 N ATOM 652 CA TRP A 119 6.740 5.735 15.360 1.00 1.00 C ATOM 653 C TRP A 119 6.119 6.103 13.996 1.00 1.00 C ATOM 654 O TRP A 119 5.488 7.157 13.879 1.00 1.00 O ATOM 655 CB TRP A 119 7.920 6.697 15.622 1.00 1.00 C ATOM 656 CG TRP A 119 8.741 6.543 16.871 1.00 1.00 C ATOM 657 CD1 TRP A 119 8.387 5.849 17.977 1.00 1.00 C ATOM 658 CD2 TRP A 119 10.050 7.135 17.176 1.00 1.00 C ATOM 659 NE1 TRP A 119 9.394 5.921 18.918 1.00 1.00 N ATOM 660 CE2 TRP A 119 10.446 6.690 18.473 1.00 1.00 C ATOM 661 CE3 TRP A 119 10.955 7.989 16.496 1.00 1.00 C ATOM 662 CZ2 TRP A 119 11.671 7.042 19.054 1.00 1.00 C ATOM 663 CZ3 TRP A 119 12.159 8.408 17.103 1.00 1.00 C ATOM 664 CH2 TRP A 119 12.528 7.921 18.371 1.00 1.00 C ATOM 0 H TRP A 119 8.165 4.190 15.412 1.00 1.00 H new ATOM 0 HA TRP A 119 5.984 5.850 16.137 1.00 1.00 H new ATOM 0 HB2 TRP A 119 8.600 6.618 14.773 1.00 1.00 H new ATOM 0 HB3 TRP A 119 7.521 7.711 15.617 1.00 1.00 H new ATOM 0 HD1 TRP A 119 7.455 5.318 18.105 1.00 1.00 H new ATOM 0 HE1 TRP A 119 9.363 5.462 19.829 1.00 1.00 H new ATOM 0 HE3 TRP A 119 10.719 8.325 15.497 1.00 1.00 H new ATOM 0 HZ2 TRP A 119 11.954 6.642 20.017 1.00 1.00 H new ATOM 0 HZ3 TRP A 119 12.802 9.108 16.590 1.00 1.00 H new ATOM 0 HH2 TRP A 119 13.465 8.221 18.816 1.00 1.00 H new ATOM 675 N ALA A 120 6.313 5.278 12.955 1.00 1.00 N ATOM 676 CA ALA A 120 5.865 5.577 11.594 1.00 1.00 C ATOM 677 C ALA A 120 4.331 5.660 11.441 1.00 1.00 C ATOM 678 O ALA A 120 3.585 4.853 12.006 1.00 1.00 O ATOM 679 CB ALA A 120 6.425 4.538 10.613 1.00 1.00 C ATOM 0 H ALA A 120 6.789 4.380 13.039 1.00 1.00 H new ATOM 0 HA ALA A 120 6.252 6.570 11.364 1.00 1.00 H new ATOM 0 HB1 ALA A 120 6.085 4.770 9.604 1.00 1.00 H new ATOM 0 HB2 ALA A 120 7.514 4.559 10.643 1.00 1.00 H new ATOM 0 HB3 ALA A 120 6.074 3.545 10.895 1.00 1.00 H new ATOM 685 N THR A 121 3.874 6.564 10.571 1.00 1.00 N ATOM 686 CA THR A 121 2.480 6.702 10.109 1.00 1.00 C ATOM 687 C THR A 121 2.417 6.993 8.614 1.00 1.00 C ATOM 688 O THR A 121 2.911 8.009 8.128 1.00 1.00 O ATOM 689 CB THR A 121 1.700 7.797 10.866 1.00 1.00 C ATOM 690 OG1 THR A 121 2.519 8.884 11.256 1.00 1.00 O ATOM 691 CG2 THR A 121 1.034 7.249 12.127 1.00 1.00 C ATOM 0 H THR A 121 4.491 7.256 10.146 1.00 1.00 H new ATOM 0 HA THR A 121 2.007 5.743 10.319 1.00 1.00 H new ATOM 0 HB THR A 121 0.948 8.146 10.158 1.00 1.00 H new ATOM 0 HG1 THR A 121 1.977 9.549 11.729 1.00 1.00 H new ATOM 0 HG21 THR A 121 0.495 8.051 12.632 1.00 1.00 H new ATOM 0 HG22 THR A 121 0.336 6.457 11.855 1.00 1.00 H new ATOM 0 HG23 THR A 121 1.796 6.847 12.795 1.00 1.00 H new ATOM 699 N LEU A 122 1.795 6.078 7.869 1.00 1.00 N ATOM 700 CA LEU A 122 1.485 6.244 6.448 1.00 1.00 C ATOM 701 C LEU A 122 0.495 7.400 6.239 1.00 1.00 C ATOM 702 O LEU A 122 -0.500 7.503 6.961 1.00 1.00 O ATOM 703 CB LEU A 122 0.889 4.916 5.935 1.00 1.00 C ATOM 704 CG LEU A 122 1.919 3.778 5.822 1.00 1.00 C ATOM 705 CD1 LEU A 122 1.208 2.435 5.654 1.00 1.00 C ATOM 706 CD2 LEU A 122 2.829 3.977 4.606 1.00 1.00 C ATOM 0 H LEU A 122 1.486 5.181 8.245 1.00 1.00 H new ATOM 0 HA LEU A 122 2.390 6.489 5.893 1.00 1.00 H new ATOM 0 HB2 LEU A 122 0.088 4.604 6.606 1.00 1.00 H new ATOM 0 HB3 LEU A 122 0.438 5.084 4.957 1.00 1.00 H new ATOM 0 HG LEU A 122 2.513 3.788 6.736 1.00 1.00 H new ATOM 0 HD11 LEU A 122 1.948 1.639 5.575 1.00 1.00 H new ATOM 0 HD12 LEU A 122 0.568 2.252 6.517 1.00 1.00 H new ATOM 0 HD13 LEU A 122 0.600 2.456 4.750 1.00 1.00 H new ATOM 0 HD21 LEU A 122 3.547 3.159 4.551 1.00 1.00 H new ATOM 0 HD22 LEU A 122 2.225 3.992 3.698 1.00 1.00 H new ATOM 0 HD23 LEU A 122 3.363 4.922 4.702 1.00 1.00 H new ATOM 718 N LEU A 123 0.734 8.239 5.222 1.00 1.00 N ATOM 719 CA LEU A 123 -0.095 9.415 4.910 1.00 1.00 C ATOM 720 C LEU A 123 -1.017 9.185 3.694 1.00 1.00 C ATOM 721 O LEU A 123 -1.121 10.020 2.792 1.00 1.00 O ATOM 722 CB LEU A 123 0.784 10.675 4.767 1.00 1.00 C ATOM 723 CG LEU A 123 1.692 11.033 5.961 1.00 1.00 C ATOM 724 CD1 LEU A 123 2.271 12.425 5.722 1.00 1.00 C ATOM 725 CD2 LEU A 123 0.939 11.066 7.298 1.00 1.00 C ATOM 0 H LEU A 123 1.520 8.120 4.583 1.00 1.00 H new ATOM 0 HA LEU A 123 -0.768 9.580 5.751 1.00 1.00 H new ATOM 0 HB2 LEU A 123 1.415 10.550 3.887 1.00 1.00 H new ATOM 0 HB3 LEU A 123 0.130 11.525 4.572 1.00 1.00 H new ATOM 0 HG LEU A 123 2.461 10.263 6.027 1.00 1.00 H new ATOM 0 HD11 LEU A 123 2.917 12.698 6.556 1.00 1.00 H new ATOM 0 HD12 LEU A 123 2.851 12.424 4.799 1.00 1.00 H new ATOM 0 HD13 LEU A 123 1.459 13.148 5.640 1.00 1.00 H new ATOM 0 HD21 LEU A 123 1.632 11.324 8.099 1.00 1.00 H new ATOM 0 HD22 LEU A 123 0.146 11.812 7.250 1.00 1.00 H new ATOM 0 HD23 LEU A 123 0.504 10.086 7.495 1.00 1.00 H new