USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 367 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ -162:sc= 0 (180deg=-0.00773) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= -1.03 K(o=-1,f=-5.2!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ -164:sc= -0.0741 (180deg=-0.411) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.0152 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0.0741 USER MOD Single : A 29 HIS : no HD1:sc= -0.204 X(o=-0.2,f=-0.44) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ -126:sc= -0.258 (180deg=-0.407) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= -0.0631 (180deg=-0.0631) USER MOD Single : A 40 LYS NZ :NH3+ 159:sc= -0.12 (180deg=-0.676) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -17.803 5.620 8.660 1.00 0.00 N ATOM 2 CA GLY A 1 -19.168 6.205 8.545 1.00 0.00 C ATOM 3 C GLY A 1 -19.762 6.020 7.161 1.00 0.00 C ATOM 4 O GLY A 1 -20.002 4.893 6.726 1.00 0.00 O ATOM 0 H1 GLY A 1 -17.440 5.772 9.623 1.00 0.00 H new ATOM 0 H2 GLY A 1 -17.845 4.600 8.463 1.00 0.00 H new ATOM 0 H3 GLY A 1 -17.170 6.079 7.975 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -19.822 5.741 9.283 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -19.126 7.269 8.780 1.00 0.00 H new ATOM 10 N LYS A 2 -19.999 7.128 6.468 1.00 0.00 N ATOM 11 CA LYS A 2 -20.568 7.084 5.126 1.00 0.00 C ATOM 12 C LYS A 2 -21.948 6.434 5.140 1.00 0.00 C ATOM 13 O LYS A 2 -22.078 5.233 5.373 1.00 0.00 O ATOM 14 CB LYS A 2 -19.641 6.318 4.181 1.00 0.00 C ATOM 15 CG LYS A 2 -18.255 6.927 4.059 1.00 0.00 C ATOM 16 CD LYS A 2 -18.272 8.195 3.221 1.00 0.00 C ATOM 17 CE LYS A 2 -18.126 9.438 4.084 1.00 0.00 C ATOM 18 NZ LYS A 2 -16.735 9.604 4.587 1.00 0.00 N ATOM 0 H LYS A 2 -19.806 8.068 6.813 1.00 0.00 H new ATOM 0 HA LYS A 2 -20.673 8.109 4.770 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -19.547 5.290 4.532 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -20.098 6.276 3.192 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -17.867 7.152 5.053 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -17.577 6.202 3.609 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -17.463 8.161 2.492 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -19.205 8.248 2.660 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -18.410 10.317 3.506 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -18.813 9.376 4.928 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -16.734 10.260 5.394 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -16.363 8.681 4.890 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -16.135 9.987 3.829 1.00 0.00 H new ATOM 32 N ILE A 3 -22.977 7.239 4.889 1.00 0.00 N ATOM 33 CA ILE A 3 -24.342 6.753 4.872 1.00 0.00 C ATOM 34 C ILE A 3 -24.537 5.650 3.831 1.00 0.00 C ATOM 35 O ILE A 3 -25.048 4.576 4.150 1.00 0.00 O ATOM 36 CB ILE A 3 -25.330 7.900 4.590 1.00 0.00 C ATOM 37 CG1 ILE A 3 -25.038 9.099 5.494 1.00 0.00 C ATOM 38 CG2 ILE A 3 -26.753 7.420 4.785 1.00 0.00 C ATOM 39 CD1 ILE A 3 -24.933 10.410 4.744 1.00 0.00 C ATOM 0 H ILE A 3 -22.884 8.236 4.694 1.00 0.00 H new ATOM 0 HA ILE A 3 -24.542 6.337 5.859 1.00 0.00 H new ATOM 0 HB ILE A 3 -25.207 8.219 3.555 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -25.826 9.180 6.242 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -24.106 8.921 6.031 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -27.444 8.239 4.583 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -26.956 6.596 4.100 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -26.884 7.079 5.812 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -24.725 11.216 5.448 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -24.126 10.348 4.014 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -25.873 10.611 4.230 1.00 0.00 H new ATOM 51 N PRO A 4 -24.133 5.891 2.569 1.00 0.00 N ATOM 52 CA PRO A 4 -24.278 4.896 1.498 1.00 0.00 C ATOM 53 C PRO A 4 -23.425 3.657 1.741 1.00 0.00 C ATOM 54 O PRO A 4 -22.214 3.753 1.946 1.00 0.00 O ATOM 55 CB PRO A 4 -23.801 5.637 0.244 1.00 0.00 C ATOM 56 CG PRO A 4 -22.931 6.735 0.754 1.00 0.00 C ATOM 57 CD PRO A 4 -23.512 7.138 2.079 1.00 0.00 C ATOM 0 HA PRO A 4 -25.302 4.529 1.424 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -23.249 4.973 -0.421 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -24.642 6.032 -0.325 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -21.901 6.397 0.866 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -22.917 7.576 0.061 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -22.744 7.500 2.762 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -24.245 7.937 1.971 1.00 0.00 H new ATOM 65 N VAL A 5 -24.065 2.492 1.719 1.00 0.00 N ATOM 66 CA VAL A 5 -23.376 1.232 1.937 1.00 0.00 C ATOM 67 C VAL A 5 -22.258 1.026 0.920 1.00 0.00 C ATOM 68 O VAL A 5 -21.276 0.337 1.195 1.00 0.00 O ATOM 69 CB VAL A 5 -24.352 0.045 1.857 1.00 0.00 C ATOM 70 CG1 VAL A 5 -23.702 -1.207 2.405 1.00 0.00 C ATOM 71 CG2 VAL A 5 -25.642 0.352 2.603 1.00 0.00 C ATOM 0 H VAL A 5 -25.067 2.398 1.551 1.00 0.00 H new ATOM 0 HA VAL A 5 -22.944 1.277 2.937 1.00 0.00 H new ATOM 0 HB VAL A 5 -24.602 -0.124 0.810 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -24.404 -2.039 2.342 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -22.811 -1.439 1.822 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -23.423 -1.046 3.446 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -26.316 -0.502 2.532 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -25.418 0.551 3.651 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -26.118 1.227 2.161 1.00 0.00 H new ATOM 81 N LYS A 6 -22.412 1.625 -0.256 1.00 0.00 N ATOM 82 CA LYS A 6 -21.415 1.503 -1.310 1.00 0.00 C ATOM 83 C LYS A 6 -20.084 2.101 -0.864 1.00 0.00 C ATOM 84 O LYS A 6 -19.018 1.570 -1.176 1.00 0.00 O ATOM 85 CB LYS A 6 -21.906 2.195 -2.585 1.00 0.00 C ATOM 86 CG LYS A 6 -20.861 2.264 -3.689 1.00 0.00 C ATOM 87 CD LYS A 6 -19.959 3.475 -3.522 1.00 0.00 C ATOM 88 CE LYS A 6 -19.692 4.161 -4.852 1.00 0.00 C ATOM 89 NZ LYS A 6 -18.534 5.091 -4.774 1.00 0.00 N ATOM 0 H LYS A 6 -23.218 2.200 -0.502 1.00 0.00 H new ATOM 0 HA LYS A 6 -21.263 0.444 -1.520 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -22.782 1.666 -2.960 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -22.226 3.207 -2.337 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -20.259 1.356 -3.680 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -21.356 2.308 -4.659 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -20.422 4.182 -2.834 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -19.014 3.167 -3.075 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -19.502 3.408 -5.617 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -20.580 4.712 -5.161 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -18.385 5.538 -5.701 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -18.725 5.825 -4.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -17.681 4.561 -4.504 1.00 0.00 H new ATOM 103 N ALA A 7 -20.154 3.204 -0.128 1.00 0.00 N ATOM 104 CA ALA A 7 -18.954 3.869 0.365 1.00 0.00 C ATOM 105 C ALA A 7 -18.136 2.924 1.237 1.00 0.00 C ATOM 106 O ALA A 7 -16.944 2.724 1.007 1.00 0.00 O ATOM 107 CB ALA A 7 -19.326 5.122 1.141 1.00 0.00 C ATOM 0 H ALA A 7 -21.028 3.656 0.140 1.00 0.00 H new ATOM 0 HA ALA A 7 -18.344 4.158 -0.490 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -18.420 5.608 1.503 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -19.869 5.806 0.489 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -19.956 4.852 1.988 1.00 0.00 H new ATOM 113 N ILE A 8 -18.788 2.342 2.240 1.00 0.00 N ATOM 114 CA ILE A 8 -18.127 1.414 3.145 1.00 0.00 C ATOM 115 C ILE A 8 -17.674 0.161 2.408 1.00 0.00 C ATOM 116 O ILE A 8 -16.557 -0.320 2.597 1.00 0.00 O ATOM 117 CB ILE A 8 -19.057 1.002 4.303 1.00 0.00 C ATOM 118 CG1 ILE A 8 -19.764 2.229 4.885 1.00 0.00 C ATOM 119 CG2 ILE A 8 -18.265 0.272 5.378 1.00 0.00 C ATOM 120 CD1 ILE A 8 -21.266 2.073 4.969 1.00 0.00 C ATOM 0 H ILE A 8 -19.775 2.499 2.444 1.00 0.00 H new ATOM 0 HA ILE A 8 -17.258 1.931 3.551 1.00 0.00 H new ATOM 0 HB ILE A 8 -19.819 0.324 3.917 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -19.370 2.427 5.882 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -19.530 3.099 4.271 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -18.933 -0.014 6.191 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -17.810 -0.622 4.951 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -17.484 0.928 5.763 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -21.703 2.978 5.390 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -21.671 1.905 3.971 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -21.508 1.223 5.607 1.00 0.00 H new ATOM 132 N LYS A 9 -18.554 -0.361 1.561 1.00 0.00 N ATOM 133 CA LYS A 9 -18.257 -1.559 0.784 1.00 0.00 C ATOM 134 C LYS A 9 -16.974 -1.380 -0.025 1.00 0.00 C ATOM 135 O LYS A 9 -16.220 -2.331 -0.229 1.00 0.00 O ATOM 136 CB LYS A 9 -19.423 -1.890 -0.149 1.00 0.00 C ATOM 137 CG LYS A 9 -20.407 -2.889 0.437 1.00 0.00 C ATOM 138 CD LYS A 9 -20.384 -4.209 -0.318 1.00 0.00 C ATOM 139 CE LYS A 9 -21.598 -5.063 0.013 1.00 0.00 C ATOM 140 NZ LYS A 9 -21.267 -6.153 0.971 1.00 0.00 N ATOM 0 H LYS A 9 -19.482 0.028 1.395 1.00 0.00 H new ATOM 0 HA LYS A 9 -18.113 -2.386 1.479 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -19.954 -0.970 -0.393 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -19.028 -2.288 -1.084 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -20.166 -3.065 1.485 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -21.413 -2.470 0.407 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -20.356 -4.015 -1.390 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -19.475 -4.756 -0.069 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -22.380 -4.433 0.437 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -21.998 -5.495 -0.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -22.121 -6.711 1.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -20.539 -6.770 0.557 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -20.909 -5.740 1.856 1.00 0.00 H new ATOM 154 N GLN A 10 -16.734 -0.154 -0.477 1.00 0.00 N ATOM 155 CA GLN A 10 -15.542 0.152 -1.259 1.00 0.00 C ATOM 156 C GLN A 10 -14.286 0.012 -0.406 1.00 0.00 C ATOM 157 O GLN A 10 -13.232 -0.393 -0.896 1.00 0.00 O ATOM 158 CB GLN A 10 -15.632 1.567 -1.833 1.00 0.00 C ATOM 159 CG GLN A 10 -15.213 1.658 -3.291 1.00 0.00 C ATOM 160 CD GLN A 10 -13.706 1.702 -3.464 1.00 0.00 C ATOM 161 OE1 GLN A 10 -12.955 1.528 -2.503 1.00 0.00 O ATOM 162 NE2 GLN A 10 -13.258 1.932 -4.691 1.00 0.00 N ATOM 0 H GLN A 10 -17.349 0.644 -0.315 1.00 0.00 H new ATOM 0 HA GLN A 10 -15.482 -0.560 -2.082 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -16.657 1.926 -1.735 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -15.003 2.232 -1.240 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -15.612 0.801 -3.834 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -15.652 2.551 -3.736 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -13.917 2.070 -5.457 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -12.254 1.970 -4.869 1.00 0.00 H new ATOM 171 N ALA A 11 -14.408 0.345 0.875 1.00 0.00 N ATOM 172 CA ALA A 11 -13.283 0.254 1.799 1.00 0.00 C ATOM 173 C ALA A 11 -12.880 -1.199 2.021 1.00 0.00 C ATOM 174 O ALA A 11 -11.694 -1.520 2.102 1.00 0.00 O ATOM 175 CB ALA A 11 -13.629 0.919 3.122 1.00 0.00 C ATOM 0 H ALA A 11 -15.274 0.680 1.297 1.00 0.00 H new ATOM 0 HA ALA A 11 -12.435 0.778 1.358 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -12.780 0.843 3.801 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -13.863 1.970 2.951 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -14.492 0.422 3.564 1.00 0.00 H new ATOM 181 N GLY A 12 -13.876 -2.071 2.115 1.00 0.00 N ATOM 182 CA GLY A 12 -13.608 -3.482 2.323 1.00 0.00 C ATOM 183 C GLY A 12 -12.906 -4.111 1.137 1.00 0.00 C ATOM 184 O GLY A 12 -12.079 -5.007 1.298 1.00 0.00 O ATOM 0 H GLY A 12 -14.864 -1.827 2.051 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -12.993 -3.606 3.215 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -14.546 -4.005 2.507 1.00 0.00 H new ATOM 188 N LYS A 13 -13.238 -3.638 -0.061 1.00 0.00 N ATOM 189 CA LYS A 13 -12.632 -4.153 -1.281 1.00 0.00 C ATOM 190 C LYS A 13 -11.151 -3.799 -1.335 1.00 0.00 C ATOM 191 O LYS A 13 -10.326 -4.606 -1.766 1.00 0.00 O ATOM 192 CB LYS A 13 -13.354 -3.592 -2.510 1.00 0.00 C ATOM 193 CG LYS A 13 -14.115 -4.643 -3.300 1.00 0.00 C ATOM 194 CD LYS A 13 -15.476 -4.924 -2.685 1.00 0.00 C ATOM 195 CE LYS A 13 -15.992 -6.299 -3.080 1.00 0.00 C ATOM 196 NZ LYS A 13 -16.891 -6.873 -2.043 1.00 0.00 N ATOM 0 H LYS A 13 -13.924 -2.898 -0.211 1.00 0.00 H new ATOM 0 HA LYS A 13 -12.728 -5.239 -1.281 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -14.049 -2.816 -2.190 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -12.624 -3.116 -3.164 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -14.242 -4.305 -4.329 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -13.534 -5.564 -3.336 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -15.407 -4.858 -1.599 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -16.186 -4.162 -3.006 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -16.528 -6.227 -4.026 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -15.149 -6.971 -3.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -17.221 -7.810 -2.350 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -16.372 -6.965 -1.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -17.709 -6.245 -1.907 1.00 0.00 H new ATOM 210 N VAL A 14 -10.819 -2.593 -0.889 1.00 0.00 N ATOM 211 CA VAL A 14 -9.442 -2.132 -0.879 1.00 0.00 C ATOM 212 C VAL A 14 -8.563 -3.062 -0.050 1.00 0.00 C ATOM 213 O VAL A 14 -7.364 -3.188 -0.300 1.00 0.00 O ATOM 214 CB VAL A 14 -9.336 -0.703 -0.317 1.00 0.00 C ATOM 215 CG1 VAL A 14 -7.975 -0.117 -0.632 1.00 0.00 C ATOM 216 CG2 VAL A 14 -10.444 0.179 -0.874 1.00 0.00 C ATOM 0 H VAL A 14 -11.491 -1.916 -0.528 1.00 0.00 H new ATOM 0 HA VAL A 14 -9.095 -2.133 -1.912 1.00 0.00 H new ATOM 0 HB VAL A 14 -9.453 -0.747 0.766 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -7.912 0.894 -0.229 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -7.199 -0.736 -0.181 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -7.833 -0.087 -1.712 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -10.350 1.184 -0.463 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -10.364 0.222 -1.960 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -11.413 -0.236 -0.598 1.00 0.00 H new ATOM 226 N ILE A 15 -9.170 -3.716 0.938 1.00 0.00 N ATOM 227 CA ILE A 15 -8.446 -4.638 1.802 1.00 0.00 C ATOM 228 C ILE A 15 -7.828 -5.770 0.988 1.00 0.00 C ATOM 229 O ILE A 15 -6.686 -6.166 1.220 1.00 0.00 O ATOM 230 CB ILE A 15 -9.364 -5.235 2.888 1.00 0.00 C ATOM 231 CG1 ILE A 15 -10.047 -4.118 3.679 1.00 0.00 C ATOM 232 CG2 ILE A 15 -8.572 -6.142 3.818 1.00 0.00 C ATOM 233 CD1 ILE A 15 -11.007 -4.624 4.732 1.00 0.00 C ATOM 0 H ILE A 15 -10.162 -3.623 1.158 1.00 0.00 H new ATOM 0 HA ILE A 15 -7.655 -4.067 2.289 1.00 0.00 H new ATOM 0 HB ILE A 15 -10.133 -5.834 2.400 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -9.284 -3.505 4.159 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -10.587 -3.472 2.987 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -9.237 -6.554 4.578 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -8.130 -6.956 3.243 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -7.782 -5.567 4.301 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -11.454 -3.778 5.253 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -11.791 -5.213 4.256 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -10.468 -5.247 5.446 1.00 0.00 H new ATOM 245 N GLY A 16 -8.591 -6.284 0.027 1.00 0.00 N ATOM 246 CA GLY A 16 -8.097 -7.361 -0.813 1.00 0.00 C ATOM 247 C GLY A 16 -6.973 -6.906 -1.723 1.00 0.00 C ATOM 248 O GLY A 16 -5.904 -7.514 -1.750 1.00 0.00 O ATOM 0 H GLY A 16 -9.540 -5.975 -0.185 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -7.745 -8.178 -0.184 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -8.915 -7.753 -1.417 1.00 0.00 H new ATOM 252 N LYS A 17 -7.216 -5.827 -2.463 1.00 0.00 N ATOM 253 CA LYS A 17 -6.213 -5.287 -3.372 1.00 0.00 C ATOM 254 C LYS A 17 -4.954 -4.900 -2.604 1.00 0.00 C ATOM 255 O LYS A 17 -3.838 -5.082 -3.089 1.00 0.00 O ATOM 256 CB LYS A 17 -6.765 -4.073 -4.118 1.00 0.00 C ATOM 257 CG LYS A 17 -6.015 -3.751 -5.402 1.00 0.00 C ATOM 258 CD LYS A 17 -6.944 -3.741 -6.606 1.00 0.00 C ATOM 259 CE LYS A 17 -7.642 -2.400 -6.757 1.00 0.00 C ATOM 260 NZ LYS A 17 -8.787 -2.262 -5.816 1.00 0.00 N ATOM 0 H LYS A 17 -8.096 -5.312 -2.450 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.958 -6.058 -4.099 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -7.814 -4.250 -4.355 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -6.729 -3.205 -3.459 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -5.531 -2.779 -5.307 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -5.226 -4.486 -5.557 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -6.374 -3.960 -7.509 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -7.688 -4.530 -6.500 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -6.927 -1.596 -6.579 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -7.998 -2.289 -7.781 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -9.395 -1.476 -6.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -9.339 -3.144 -5.809 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -8.428 -2.070 -4.859 1.00 0.00 H new ATOM 274 N GLY A 18 -5.149 -4.377 -1.400 1.00 0.00 N ATOM 275 CA GLY A 18 -4.022 -3.983 -0.576 1.00 0.00 C ATOM 276 C GLY A 18 -3.240 -5.181 -0.084 1.00 0.00 C ATOM 277 O GLY A 18 -2.015 -5.129 0.030 1.00 0.00 O ATOM 0 H GLY A 18 -6.065 -4.219 -0.980 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.364 -3.330 -1.149 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -4.379 -3.407 0.277 1.00 0.00 H new ATOM 281 N LEU A 19 -3.950 -6.268 0.204 1.00 0.00 N ATOM 282 CA LEU A 19 -3.315 -7.491 0.679 1.00 0.00 C ATOM 283 C LEU A 19 -2.484 -8.126 -0.429 1.00 0.00 C ATOM 284 O LEU A 19 -1.378 -8.610 -0.191 1.00 0.00 O ATOM 285 CB LEU A 19 -4.372 -8.482 1.175 1.00 0.00 C ATOM 286 CG LEU A 19 -3.835 -9.626 2.035 1.00 0.00 C ATOM 287 CD1 LEU A 19 -4.902 -10.112 3.004 1.00 0.00 C ATOM 288 CD2 LEU A 19 -3.350 -10.768 1.156 1.00 0.00 C ATOM 0 H LEU A 19 -4.965 -6.326 0.116 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.655 -7.235 1.508 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -5.119 -7.935 1.751 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -4.883 -8.907 0.311 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.990 -9.255 2.615 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -4.501 -10.926 3.608 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -5.203 -9.291 3.655 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -5.767 -10.467 2.444 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.971 -11.574 1.784 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -4.177 -11.138 0.551 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -2.554 -10.411 0.503 1.00 0.00 H new ATOM 300 N ARG A 20 -3.025 -8.116 -1.645 1.00 0.00 N ATOM 301 CA ARG A 20 -2.328 -8.685 -2.792 1.00 0.00 C ATOM 302 C ARG A 20 -1.119 -7.835 -3.165 1.00 0.00 C ATOM 303 O ARG A 20 -0.129 -8.343 -3.691 1.00 0.00 O ATOM 304 CB ARG A 20 -3.278 -8.795 -3.987 1.00 0.00 C ATOM 305 CG ARG A 20 -3.007 -10.002 -4.871 1.00 0.00 C ATOM 306 CD ARG A 20 -2.262 -9.612 -6.138 1.00 0.00 C ATOM 307 NE ARG A 20 -2.290 -10.676 -7.138 1.00 0.00 N ATOM 308 CZ ARG A 20 -3.387 -11.051 -7.792 1.00 0.00 C ATOM 309 NH1 ARG A 20 -4.547 -10.452 -7.556 1.00 0.00 N ATOM 310 NH2 ARG A 20 -3.324 -12.028 -8.688 1.00 0.00 N ATOM 0 H ARG A 20 -3.941 -7.721 -1.860 1.00 0.00 H new ATOM 0 HA ARG A 20 -1.980 -9.682 -2.520 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -4.304 -8.846 -3.622 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -3.198 -7.889 -4.588 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -2.423 -10.736 -4.316 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -3.951 -10.479 -5.135 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -2.706 -8.709 -6.557 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -1.227 -9.373 -5.891 1.00 0.00 H new ATOM 0 HE ARG A 20 -1.417 -11.160 -7.348 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -4.602 -9.699 -6.870 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -5.384 -10.744 -8.061 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -2.435 -12.492 -8.875 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -4.165 -12.315 -9.189 1.00 0.00 H new ATOM 324 N ALA A 21 -1.203 -6.537 -2.886 1.00 0.00 N ATOM 325 CA ALA A 21 -0.114 -5.618 -3.188 1.00 0.00 C ATOM 326 C ALA A 21 1.042 -5.808 -2.217 1.00 0.00 C ATOM 327 O ALA A 21 2.208 -5.799 -2.613 1.00 0.00 O ATOM 328 CB ALA A 21 -0.611 -4.180 -3.150 1.00 0.00 C ATOM 0 H ALA A 21 -2.015 -6.099 -2.451 1.00 0.00 H new ATOM 0 HA ALA A 21 0.249 -5.836 -4.192 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.213 -3.504 -3.378 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.402 -4.049 -3.888 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.001 -3.956 -2.157 1.00 0.00 H new ATOM 334 N ILE A 22 0.711 -5.983 -0.944 1.00 0.00 N ATOM 335 CA ILE A 22 1.721 -6.183 0.087 1.00 0.00 C ATOM 336 C ILE A 22 2.460 -7.499 -0.130 1.00 0.00 C ATOM 337 O ILE A 22 3.641 -7.621 0.193 1.00 0.00 O ATOM 338 CB ILE A 22 1.098 -6.177 1.498 1.00 0.00 C ATOM 339 CG1 ILE A 22 0.293 -4.895 1.718 1.00 0.00 C ATOM 340 CG2 ILE A 22 2.179 -6.316 2.561 1.00 0.00 C ATOM 341 CD1 ILE A 22 -0.954 -5.100 2.551 1.00 0.00 C ATOM 0 H ILE A 22 -0.249 -5.990 -0.601 1.00 0.00 H new ATOM 0 HA ILE A 22 2.424 -5.354 0.012 1.00 0.00 H new ATOM 0 HB ILE A 22 0.424 -7.029 1.581 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.928 -4.156 2.206 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.010 -4.483 0.750 1.00 0.00 H new ATOM 0 HG21 ILE A 22 1.720 -6.310 3.550 1.00 0.00 H new ATOM 0 HG22 ILE A 22 2.714 -7.254 2.415 1.00 0.00 H new ATOM 0 HG23 ILE A 22 2.878 -5.484 2.480 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -1.475 -4.149 2.666 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -1.610 -5.815 2.054 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -0.677 -5.483 3.533 1.00 0.00 H new ATOM 353 N ASN A 23 1.755 -8.481 -0.685 1.00 0.00 N ATOM 354 CA ASN A 23 2.345 -9.787 -0.953 1.00 0.00 C ATOM 355 C ASN A 23 3.461 -9.670 -1.985 1.00 0.00 C ATOM 356 O ASN A 23 4.489 -10.341 -1.882 1.00 0.00 O ATOM 357 CB ASN A 23 1.275 -10.762 -1.445 1.00 0.00 C ATOM 358 CG ASN A 23 1.457 -12.156 -0.879 1.00 0.00 C ATOM 359 OD1 ASN A 23 0.649 -12.623 -0.075 1.00 0.00 O ATOM 360 ND2 ASN A 23 2.524 -12.830 -1.293 1.00 0.00 N ATOM 0 H ASN A 23 0.776 -8.396 -0.957 1.00 0.00 H new ATOM 0 HA ASN A 23 2.769 -10.169 -0.024 1.00 0.00 H new ATOM 0 HB2 ASN A 23 0.290 -10.386 -1.167 1.00 0.00 H new ATOM 0 HB3 ASN A 23 1.303 -10.809 -2.534 1.00 0.00 H new ATOM 0 HD21 ASN A 23 2.699 -13.772 -0.944 1.00 0.00 H new ATOM 0 HD22 ASN A 23 3.168 -12.405 -1.960 1.00 0.00 H new ATOM 367 N ILE A 24 3.252 -8.810 -2.975 1.00 0.00 N ATOM 368 CA ILE A 24 4.241 -8.599 -4.026 1.00 0.00 C ATOM 369 C ILE A 24 5.273 -7.562 -3.601 1.00 0.00 C ATOM 370 O ILE A 24 6.436 -7.631 -4.000 1.00 0.00 O ATOM 371 CB ILE A 24 3.577 -8.137 -5.338 1.00 0.00 C ATOM 372 CG1 ILE A 24 2.387 -9.036 -5.678 1.00 0.00 C ATOM 373 CG2 ILE A 24 4.591 -8.141 -6.473 1.00 0.00 C ATOM 374 CD1 ILE A 24 1.462 -8.447 -6.721 1.00 0.00 C ATOM 0 H ILE A 24 2.407 -8.247 -3.072 1.00 0.00 H new ATOM 0 HA ILE A 24 4.735 -9.556 -4.196 1.00 0.00 H new ATOM 0 HB ILE A 24 3.212 -7.119 -5.204 1.00 0.00 H new ATOM 0 HG12 ILE A 24 2.758 -9.997 -6.035 1.00 0.00 H new ATOM 0 HG13 ILE A 24 1.818 -9.231 -4.769 1.00 0.00 H new ATOM 0 HG21 ILE A 24 4.108 -7.813 -7.393 1.00 0.00 H new ATOM 0 HG22 ILE A 24 5.410 -7.464 -6.231 1.00 0.00 H new ATOM 0 HG23 ILE A 24 4.982 -9.150 -6.608 1.00 0.00 H new ATOM 0 HD11 ILE A 24 0.642 -9.139 -6.912 1.00 0.00 H new ATOM 0 HD12 ILE A 24 1.061 -7.500 -6.359 1.00 0.00 H new ATOM 0 HD13 ILE A 24 2.016 -8.277 -7.644 1.00 0.00 H new ATOM 386 N ALA A 25 4.841 -6.602 -2.788 1.00 0.00 N ATOM 387 CA ALA A 25 5.728 -5.552 -2.306 1.00 0.00 C ATOM 388 C ALA A 25 6.654 -6.077 -1.216 1.00 0.00 C ATOM 389 O ALA A 25 7.781 -5.605 -1.065 1.00 0.00 O ATOM 390 CB ALA A 25 4.915 -4.372 -1.791 1.00 0.00 C ATOM 0 H ALA A 25 3.881 -6.531 -2.450 1.00 0.00 H new ATOM 0 HA ALA A 25 6.345 -5.217 -3.140 1.00 0.00 H new ATOM 0 HB1 ALA A 25 5.589 -3.594 -1.434 1.00 0.00 H new ATOM 0 HB2 ALA A 25 4.298 -3.975 -2.598 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.274 -4.701 -0.973 1.00 0.00 H new ATOM 396 N GLY A 26 6.173 -7.056 -0.457 1.00 0.00 N ATOM 397 CA GLY A 26 6.974 -7.631 0.608 1.00 0.00 C ATOM 398 C GLY A 26 8.285 -8.194 0.107 1.00 0.00 C ATOM 399 O GLY A 26 9.300 -8.143 0.803 1.00 0.00 O ATOM 0 H GLY A 26 5.243 -7.462 -0.560 1.00 0.00 H new ATOM 0 HA2 GLY A 26 7.174 -6.868 1.360 1.00 0.00 H new ATOM 0 HA3 GLY A 26 6.407 -8.422 1.099 1.00 0.00 H new ATOM 403 N THR A 27 8.267 -8.731 -1.108 1.00 0.00 N ATOM 404 CA THR A 27 9.466 -9.307 -1.708 1.00 0.00 C ATOM 405 C THR A 27 10.443 -8.209 -2.117 1.00 0.00 C ATOM 406 O THR A 27 11.639 -8.297 -1.845 1.00 0.00 O ATOM 407 CB THR A 27 9.098 -10.158 -2.923 1.00 0.00 C ATOM 408 OG1 THR A 27 7.800 -10.706 -2.776 1.00 0.00 O ATOM 409 CG2 THR A 27 10.055 -11.305 -3.164 1.00 0.00 C ATOM 0 H THR A 27 7.436 -8.780 -1.697 1.00 0.00 H new ATOM 0 HA THR A 27 9.947 -9.943 -0.965 1.00 0.00 H new ATOM 0 HB THR A 27 9.148 -9.480 -3.775 1.00 0.00 H new ATOM 0 HG1 THR A 27 7.582 -11.246 -3.564 1.00 0.00 H new ATOM 0 HG21 THR A 27 9.735 -11.868 -4.041 1.00 0.00 H new ATOM 0 HG22 THR A 27 11.058 -10.913 -3.331 1.00 0.00 H new ATOM 0 HG23 THR A 27 10.062 -11.962 -2.294 1.00 0.00 H new ATOM 417 N THR A 28 9.923 -7.175 -2.772 1.00 0.00 N ATOM 418 CA THR A 28 10.747 -6.060 -3.214 1.00 0.00 C ATOM 419 C THR A 28 11.381 -5.351 -2.023 1.00 0.00 C ATOM 420 O THR A 28 12.519 -4.886 -2.096 1.00 0.00 O ATOM 421 CB THR A 28 9.912 -5.070 -4.027 1.00 0.00 C ATOM 422 OG1 THR A 28 8.773 -5.708 -4.578 1.00 0.00 O ATOM 423 CG2 THR A 28 10.679 -4.434 -5.167 1.00 0.00 C ATOM 0 H THR A 28 8.934 -7.088 -3.007 1.00 0.00 H new ATOM 0 HA THR A 28 11.542 -6.456 -3.846 1.00 0.00 H new ATOM 0 HB THR A 28 9.625 -4.289 -3.323 1.00 0.00 H new ATOM 0 HG1 THR A 28 8.251 -5.058 -5.093 1.00 0.00 H new ATOM 0 HG21 THR A 28 10.028 -3.743 -5.703 1.00 0.00 H new ATOM 0 HG22 THR A 28 11.537 -3.891 -4.770 1.00 0.00 H new ATOM 0 HG23 THR A 28 11.025 -5.210 -5.850 1.00 0.00 H new ATOM 431 N HIS A 29 10.638 -5.278 -0.922 1.00 0.00 N ATOM 432 CA HIS A 29 11.126 -4.631 0.290 1.00 0.00 C ATOM 433 C HIS A 29 12.355 -5.353 0.831 1.00 0.00 C ATOM 434 O HIS A 29 13.234 -4.737 1.437 1.00 0.00 O ATOM 435 CB HIS A 29 10.025 -4.600 1.354 1.00 0.00 C ATOM 436 CG HIS A 29 9.911 -3.284 2.058 1.00 0.00 C ATOM 437 ND1 HIS A 29 10.919 -2.344 2.067 1.00 0.00 N ATOM 438 CD2 HIS A 29 8.898 -2.753 2.783 1.00 0.00 C ATOM 439 CE1 HIS A 29 10.533 -1.290 2.766 1.00 0.00 C ATOM 440 NE2 HIS A 29 9.311 -1.514 3.210 1.00 0.00 N ATOM 0 H HIS A 29 9.695 -5.660 -0.845 1.00 0.00 H new ATOM 0 HA HIS A 29 11.408 -3.608 0.041 1.00 0.00 H new ATOM 0 HB2 HIS A 29 9.070 -4.835 0.884 1.00 0.00 H new ATOM 0 HB3 HIS A 29 10.219 -5.381 2.089 1.00 0.00 H new ATOM 0 HD2 HIS A 29 7.944 -3.217 2.987 1.00 0.00 H new ATOM 0 HE1 HIS A 29 11.117 -0.399 2.943 1.00 0.00 H new ATOM 0 HE2 HIS A 29 8.761 -0.871 3.779 1.00 0.00 H new ATOM 449 N ASP A 30 12.412 -6.662 0.606 1.00 0.00 N ATOM 450 CA ASP A 30 13.531 -7.470 1.065 1.00 0.00 C ATOM 451 C ASP A 30 14.796 -7.135 0.283 1.00 0.00 C ATOM 452 O ASP A 30 15.834 -6.823 0.864 1.00 0.00 O ATOM 453 CB ASP A 30 13.201 -8.956 0.913 1.00 0.00 C ATOM 454 CG ASP A 30 13.448 -9.739 2.187 1.00 0.00 C ATOM 455 OD1 ASP A 30 14.610 -10.130 2.428 1.00 0.00 O ATOM 456 OD2 ASP A 30 12.480 -9.960 2.945 1.00 0.00 O ATOM 0 H ASP A 30 11.693 -7.185 0.107 1.00 0.00 H new ATOM 0 HA ASP A 30 13.707 -7.248 2.117 1.00 0.00 H new ATOM 0 HB2 ASP A 30 12.157 -9.065 0.620 1.00 0.00 H new ATOM 0 HB3 ASP A 30 13.803 -9.378 0.108 1.00 0.00 H new ATOM 461 N VAL A 31 14.695 -7.203 -1.040 1.00 0.00 N ATOM 462 CA VAL A 31 15.822 -6.910 -1.915 1.00 0.00 C ATOM 463 C VAL A 31 16.465 -5.573 -1.563 1.00 0.00 C ATOM 464 O VAL A 31 17.687 -5.438 -1.579 1.00 0.00 O ATOM 465 CB VAL A 31 15.384 -6.878 -3.390 1.00 0.00 C ATOM 466 CG1 VAL A 31 16.598 -6.897 -4.297 1.00 0.00 C ATOM 467 CG2 VAL A 31 14.461 -8.046 -3.709 1.00 0.00 C ATOM 0 H VAL A 31 13.839 -7.460 -1.531 1.00 0.00 H new ATOM 0 HA VAL A 31 16.551 -7.707 -1.770 1.00 0.00 H new ATOM 0 HB VAL A 31 14.831 -5.955 -3.563 1.00 0.00 H new ATOM 0 HG11 VAL A 31 16.275 -6.874 -5.338 1.00 0.00 H new ATOM 0 HG12 VAL A 31 17.220 -6.026 -4.091 1.00 0.00 H new ATOM 0 HG13 VAL A 31 17.173 -7.805 -4.116 1.00 0.00 H new ATOM 0 HG21 VAL A 31 14.166 -8.001 -4.757 1.00 0.00 H new ATOM 0 HG22 VAL A 31 14.982 -8.984 -3.519 1.00 0.00 H new ATOM 0 HG23 VAL A 31 13.573 -7.991 -3.079 1.00 0.00 H new ATOM 477 N VAL A 32 15.631 -4.592 -1.244 1.00 0.00 N ATOM 478 CA VAL A 32 16.115 -3.263 -0.884 1.00 0.00 C ATOM 479 C VAL A 32 16.863 -3.295 0.444 1.00 0.00 C ATOM 480 O VAL A 32 17.805 -2.531 0.655 1.00 0.00 O ATOM 481 CB VAL A 32 14.955 -2.252 -0.789 1.00 0.00 C ATOM 482 CG1 VAL A 32 15.488 -0.849 -0.536 1.00 0.00 C ATOM 483 CG2 VAL A 32 14.108 -2.290 -2.052 1.00 0.00 C ATOM 0 H VAL A 32 14.616 -4.690 -1.227 1.00 0.00 H new ATOM 0 HA VAL A 32 16.797 -2.946 -1.673 1.00 0.00 H new ATOM 0 HB VAL A 32 14.322 -2.532 0.053 1.00 0.00 H new ATOM 0 HG11 VAL A 32 14.655 -0.149 -0.472 1.00 0.00 H new ATOM 0 HG12 VAL A 32 16.046 -0.835 0.400 1.00 0.00 H new ATOM 0 HG13 VAL A 32 16.145 -0.556 -1.355 1.00 0.00 H new ATOM 0 HG21 VAL A 32 13.294 -1.570 -1.966 1.00 0.00 H new ATOM 0 HG22 VAL A 32 14.727 -2.037 -2.913 1.00 0.00 H new ATOM 0 HG23 VAL A 32 13.695 -3.290 -2.183 1.00 0.00 H new ATOM 493 N SER A 33 16.440 -4.185 1.336 1.00 0.00 N ATOM 494 CA SER A 33 17.072 -4.317 2.643 1.00 0.00 C ATOM 495 C SER A 33 18.399 -5.059 2.530 1.00 0.00 C ATOM 496 O SER A 33 19.332 -4.804 3.292 1.00 0.00 O ATOM 497 CB SER A 33 16.143 -5.053 3.611 1.00 0.00 C ATOM 498 OG SER A 33 16.230 -4.510 4.916 1.00 0.00 O ATOM 0 H SER A 33 15.662 -4.825 1.177 1.00 0.00 H new ATOM 0 HA SER A 33 17.266 -3.316 3.029 1.00 0.00 H new ATOM 0 HB2 SER A 33 15.115 -4.987 3.254 1.00 0.00 H new ATOM 0 HB3 SER A 33 16.404 -6.111 3.636 1.00 0.00 H new ATOM 0 HG SER A 33 15.625 -4.997 5.514 1.00 0.00 H new ATOM 504 N PHE A 34 18.478 -5.977 1.574 1.00 0.00 N ATOM 505 CA PHE A 34 19.691 -6.757 1.358 1.00 0.00 C ATOM 506 C PHE A 34 20.755 -5.922 0.652 1.00 0.00 C ATOM 507 O PHE A 34 21.950 -6.077 0.906 1.00 0.00 O ATOM 508 CB PHE A 34 19.378 -8.010 0.536 1.00 0.00 C ATOM 509 CG PHE A 34 19.312 -9.265 1.359 1.00 0.00 C ATOM 510 CD1 PHE A 34 20.450 -9.774 1.964 1.00 0.00 C ATOM 511 CD2 PHE A 34 18.112 -9.937 1.525 1.00 0.00 C ATOM 512 CE1 PHE A 34 20.393 -10.930 2.720 1.00 0.00 C ATOM 513 CE2 PHE A 34 18.049 -11.094 2.281 1.00 0.00 C ATOM 514 CZ PHE A 34 19.191 -11.591 2.878 1.00 0.00 C ATOM 0 H PHE A 34 17.715 -6.200 0.935 1.00 0.00 H new ATOM 0 HA PHE A 34 20.078 -7.058 2.331 1.00 0.00 H new ATOM 0 HB2 PHE A 34 18.426 -7.870 0.024 1.00 0.00 H new ATOM 0 HB3 PHE A 34 20.140 -8.130 -0.234 1.00 0.00 H new ATOM 0 HD1 PHE A 34 21.393 -9.261 1.843 1.00 0.00 H new ATOM 0 HD2 PHE A 34 17.216 -9.554 1.059 1.00 0.00 H new ATOM 0 HE1 PHE A 34 21.287 -11.316 3.186 1.00 0.00 H new ATOM 0 HE2 PHE A 34 17.107 -11.608 2.404 1.00 0.00 H new ATOM 0 HZ PHE A 34 19.144 -12.495 3.467 1.00 0.00 H new ATOM 524 N PHE A 35 20.313 -5.035 -0.233 1.00 0.00 N ATOM 525 CA PHE A 35 21.225 -4.175 -0.976 1.00 0.00 C ATOM 526 C PHE A 35 21.613 -2.953 -0.151 1.00 0.00 C ATOM 527 O PHE A 35 22.795 -2.652 0.014 1.00 0.00 O ATOM 528 CB PHE A 35 20.588 -3.735 -2.295 1.00 0.00 C ATOM 529 CG PHE A 35 21.566 -3.148 -3.270 1.00 0.00 C ATOM 530 CD1 PHE A 35 22.166 -1.924 -3.017 1.00 0.00 C ATOM 531 CD2 PHE A 35 21.888 -3.819 -4.437 1.00 0.00 C ATOM 532 CE1 PHE A 35 23.068 -1.379 -3.911 1.00 0.00 C ATOM 533 CE2 PHE A 35 22.790 -3.279 -5.337 1.00 0.00 C ATOM 534 CZ PHE A 35 23.380 -2.058 -5.072 1.00 0.00 C ATOM 0 H PHE A 35 19.327 -4.893 -0.453 1.00 0.00 H new ATOM 0 HA PHE A 35 22.128 -4.747 -1.192 1.00 0.00 H new ATOM 0 HB2 PHE A 35 20.099 -4.593 -2.756 1.00 0.00 H new ATOM 0 HB3 PHE A 35 19.811 -3.000 -2.086 1.00 0.00 H new ATOM 0 HD1 PHE A 35 21.925 -1.390 -2.110 1.00 0.00 H new ATOM 0 HD2 PHE A 35 21.430 -4.774 -4.648 1.00 0.00 H new ATOM 0 HE1 PHE A 35 23.528 -0.424 -3.702 1.00 0.00 H new ATOM 0 HE2 PHE A 35 23.032 -3.811 -6.245 1.00 0.00 H new ATOM 0 HZ PHE A 35 24.085 -1.635 -5.773 1.00 0.00 H new ATOM 544 N ARG A 36 20.607 -2.251 0.366 1.00 0.00 N ATOM 545 CA ARG A 36 20.843 -1.059 1.174 1.00 0.00 C ATOM 546 C ARG A 36 21.571 0.014 0.363 1.00 0.00 C ATOM 547 O ARG A 36 22.724 -0.171 -0.027 1.00 0.00 O ATOM 548 CB ARG A 36 21.661 -1.416 2.417 1.00 0.00 C ATOM 549 CG ARG A 36 21.760 -0.280 3.423 1.00 0.00 C ATOM 550 CD ARG A 36 20.884 -0.530 4.642 1.00 0.00 C ATOM 551 NE ARG A 36 21.658 -0.522 5.881 1.00 0.00 N ATOM 552 CZ ARG A 36 22.473 -1.506 6.254 1.00 0.00 C ATOM 553 NH1 ARG A 36 22.622 -2.579 5.488 1.00 0.00 N ATOM 554 NH2 ARG A 36 23.141 -1.418 7.397 1.00 0.00 N ATOM 0 H ARG A 36 19.623 -2.487 0.240 1.00 0.00 H new ATOM 0 HA ARG A 36 19.876 -0.662 1.483 1.00 0.00 H new ATOM 0 HB2 ARG A 36 21.211 -2.282 2.902 1.00 0.00 H new ATOM 0 HB3 ARG A 36 22.665 -1.708 2.110 1.00 0.00 H new ATOM 0 HG2 ARG A 36 22.797 -0.162 3.738 1.00 0.00 H new ATOM 0 HG3 ARG A 36 21.463 0.655 2.947 1.00 0.00 H new ATOM 0 HD2 ARG A 36 20.108 0.234 4.694 1.00 0.00 H new ATOM 0 HD3 ARG A 36 20.379 -1.490 4.536 1.00 0.00 H new ATOM 0 HE ARG A 36 21.568 0.286 6.497 1.00 0.00 H new ATOM 0 HH11 ARG A 36 22.111 -2.653 4.608 1.00 0.00 H new ATOM 0 HH12 ARG A 36 23.248 -3.330 5.779 1.00 0.00 H new ATOM 0 HH21 ARG A 36 23.030 -0.596 7.991 1.00 0.00 H new ATOM 0 HH22 ARG A 36 23.765 -2.172 7.682 1.00 0.00 H new ATOM 568 N PRO A 37 20.910 1.155 0.099 1.00 0.00 N ATOM 569 CA PRO A 37 21.510 2.251 -0.670 1.00 0.00 C ATOM 570 C PRO A 37 22.648 2.928 0.084 1.00 0.00 C ATOM 571 O PRO A 37 22.471 3.392 1.212 1.00 0.00 O ATOM 572 CB PRO A 37 20.348 3.227 -0.872 1.00 0.00 C ATOM 573 CG PRO A 37 19.413 2.941 0.250 1.00 0.00 C ATOM 574 CD PRO A 37 19.532 1.470 0.523 1.00 0.00 C ATOM 0 HA PRO A 37 21.952 1.899 -1.602 1.00 0.00 H new ATOM 0 HB2 PRO A 37 20.691 4.261 -0.847 1.00 0.00 H new ATOM 0 HB3 PRO A 37 19.866 3.074 -1.838 1.00 0.00 H new ATOM 0 HG2 PRO A 37 19.674 3.524 1.133 1.00 0.00 H new ATOM 0 HG3 PRO A 37 18.390 3.207 -0.017 1.00 0.00 H new ATOM 0 HD2 PRO A 37 19.374 1.243 1.577 1.00 0.00 H new ATOM 0 HD3 PRO A 37 18.797 0.896 -0.041 1.00 0.00 H new ATOM 582 N LYS A 38 23.818 2.985 -0.546 1.00 0.00 N ATOM 583 CA LYS A 38 24.987 3.607 0.066 1.00 0.00 C ATOM 584 C LYS A 38 24.762 5.101 0.271 1.00 0.00 C ATOM 585 O LYS A 38 24.666 5.575 1.402 1.00 0.00 O ATOM 586 CB LYS A 38 26.224 3.376 -0.805 1.00 0.00 C ATOM 587 CG LYS A 38 27.017 2.140 -0.420 1.00 0.00 C ATOM 588 CD LYS A 38 28.134 2.474 0.555 1.00 0.00 C ATOM 589 CE LYS A 38 27.587 3.041 1.856 1.00 0.00 C ATOM 590 NZ LYS A 38 26.827 2.019 2.629 1.00 0.00 N ATOM 0 H LYS A 38 23.981 2.608 -1.480 1.00 0.00 H new ATOM 0 HA LYS A 38 25.148 3.147 1.041 1.00 0.00 H new ATOM 0 HB2 LYS A 38 25.914 3.288 -1.846 1.00 0.00 H new ATOM 0 HB3 LYS A 38 26.873 4.249 -0.738 1.00 0.00 H new ATOM 0 HG2 LYS A 38 26.350 1.404 0.028 1.00 0.00 H new ATOM 0 HG3 LYS A 38 27.439 1.684 -1.316 1.00 0.00 H new ATOM 0 HD2 LYS A 38 28.716 1.577 0.764 1.00 0.00 H new ATOM 0 HD3 LYS A 38 28.813 3.195 0.099 1.00 0.00 H new ATOM 0 HE2 LYS A 38 28.410 3.418 2.463 1.00 0.00 H new ATOM 0 HE3 LYS A 38 26.938 3.889 1.638 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 25.878 2.384 2.847 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 26.743 1.149 2.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 27.329 1.810 3.515 1.00 0.00 H new ATOM 604 N LYS A 39 24.684 5.839 -0.830 1.00 0.00 N ATOM 605 CA LYS A 39 24.471 7.279 -0.773 1.00 0.00 C ATOM 606 C LYS A 39 22.986 7.610 -0.677 1.00 0.00 C ATOM 607 O LYS A 39 22.158 6.985 -1.338 1.00 0.00 O ATOM 608 CB LYS A 39 25.077 7.954 -2.007 1.00 0.00 C ATOM 609 CG LYS A 39 24.408 7.547 -3.311 1.00 0.00 C ATOM 610 CD LYS A 39 25.428 7.104 -4.350 1.00 0.00 C ATOM 611 CE LYS A 39 25.492 5.591 -4.459 1.00 0.00 C ATOM 612 NZ LYS A 39 26.640 5.025 -3.700 1.00 0.00 N ATOM 0 H LYS A 39 24.765 5.462 -1.774 1.00 0.00 H new ATOM 0 HA LYS A 39 24.966 7.657 0.122 1.00 0.00 H new ATOM 0 HB2 LYS A 39 25.004 9.035 -1.892 1.00 0.00 H new ATOM 0 HB3 LYS A 39 26.138 7.710 -2.061 1.00 0.00 H new ATOM 0 HG2 LYS A 39 23.705 6.736 -3.122 1.00 0.00 H new ATOM 0 HG3 LYS A 39 23.831 8.385 -3.701 1.00 0.00 H new ATOM 0 HD2 LYS A 39 25.169 7.529 -5.320 1.00 0.00 H new ATOM 0 HD3 LYS A 39 26.411 7.492 -4.084 1.00 0.00 H new ATOM 0 HE2 LYS A 39 24.563 5.161 -4.085 1.00 0.00 H new ATOM 0 HE3 LYS A 39 25.575 5.306 -5.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 26.647 3.990 -3.801 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 27.529 5.415 -4.073 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 26.548 5.274 -2.694 1.00 0.00 H new ATOM 626 N LYS A 40 22.656 8.596 0.151 1.00 0.00 N ATOM 627 CA LYS A 40 21.269 9.010 0.335 1.00 0.00 C ATOM 628 C LYS A 40 20.828 9.938 -0.790 1.00 0.00 C ATOM 629 O LYS A 40 20.994 11.156 -0.704 1.00 0.00 O ATOM 630 CB LYS A 40 21.097 9.707 1.687 1.00 0.00 C ATOM 631 CG LYS A 40 20.710 8.762 2.811 1.00 0.00 C ATOM 632 CD LYS A 40 19.202 8.605 2.913 1.00 0.00 C ATOM 633 CE LYS A 40 18.601 9.609 3.882 1.00 0.00 C ATOM 634 NZ LYS A 40 18.362 10.931 3.238 1.00 0.00 N ATOM 0 H LYS A 40 23.330 9.124 0.706 1.00 0.00 H new ATOM 0 HA LYS A 40 20.642 8.118 0.314 1.00 0.00 H new ATOM 0 HB2 LYS A 40 22.029 10.209 1.949 1.00 0.00 H new ATOM 0 HB3 LYS A 40 20.334 10.480 1.594 1.00 0.00 H new ATOM 0 HG2 LYS A 40 21.168 7.787 2.642 1.00 0.00 H new ATOM 0 HG3 LYS A 40 21.102 9.139 3.756 1.00 0.00 H new ATOM 0 HD2 LYS A 40 18.754 8.736 1.928 1.00 0.00 H new ATOM 0 HD3 LYS A 40 18.962 7.593 3.240 1.00 0.00 H new ATOM 0 HE2 LYS A 40 17.660 9.219 4.271 1.00 0.00 H new ATOM 0 HE3 LYS A 40 19.269 9.736 4.734 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 17.653 11.460 3.784 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 19.251 11.470 3.211 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 18.015 10.787 2.268 1.00 0.00 H new ATOM 648 N LYS A 41 20.266 9.357 -1.846 1.00 0.00 N ATOM 649 CA LYS A 41 19.802 10.134 -2.989 1.00 0.00 C ATOM 650 C LYS A 41 18.526 9.537 -3.571 1.00 0.00 C ATOM 651 O LYS A 41 18.428 8.323 -3.762 1.00 0.00 O ATOM 652 CB LYS A 41 20.887 10.198 -4.065 1.00 0.00 C ATOM 653 CG LYS A 41 20.643 11.269 -5.115 1.00 0.00 C ATOM 654 CD LYS A 41 20.664 10.691 -6.520 1.00 0.00 C ATOM 655 CE LYS A 41 21.375 11.616 -7.494 1.00 0.00 C ATOM 656 NZ LYS A 41 22.850 11.410 -7.479 1.00 0.00 N ATOM 0 H LYS A 41 20.121 8.351 -1.933 1.00 0.00 H new ATOM 0 HA LYS A 41 19.584 11.145 -2.644 1.00 0.00 H new ATOM 0 HB2 LYS A 41 21.849 10.382 -3.588 1.00 0.00 H new ATOM 0 HB3 LYS A 41 20.956 9.228 -4.557 1.00 0.00 H new ATOM 0 HG2 LYS A 41 19.680 11.746 -4.932 1.00 0.00 H new ATOM 0 HG3 LYS A 41 21.404 12.044 -5.029 1.00 0.00 H new ATOM 0 HD2 LYS A 41 21.162 9.722 -6.508 1.00 0.00 H new ATOM 0 HD3 LYS A 41 19.642 10.520 -6.859 1.00 0.00 H new ATOM 0 HE2 LYS A 41 20.995 11.445 -8.501 1.00 0.00 H new ATOM 0 HE3 LYS A 41 21.150 12.652 -7.241 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 23.298 12.059 -8.157 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 23.217 11.598 -6.524 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 23.066 10.428 -7.746 1.00 0.00 H new ATOM 670 N HIS A 42 17.550 10.393 -3.850 1.00 0.00 N ATOM 671 CA HIS A 42 16.279 9.949 -4.413 1.00 0.00 C ATOM 672 C HIS A 42 15.904 10.781 -5.634 1.00 0.00 C ATOM 673 O HIS A 42 16.220 11.990 -5.647 1.00 0.00 O ATOM 674 CB HIS A 42 15.173 10.039 -3.357 1.00 0.00 C ATOM 675 CG HIS A 42 14.405 8.765 -3.188 1.00 0.00 C ATOM 676 ND1 HIS A 42 13.079 8.634 -3.537 1.00 0.00 N ATOM 677 CD2 HIS A 42 14.785 7.559 -2.701 1.00 0.00 C ATOM 678 CE1 HIS A 42 12.675 7.402 -3.275 1.00 0.00 C ATOM 679 NE2 HIS A 42 13.692 6.731 -2.765 1.00 0.00 N ATOM 680 OXT HIS A 42 15.298 10.217 -6.569 1.00 0.00 O ATOM 0 H HIS A 42 17.614 11.399 -3.696 1.00 0.00 H new ATOM 0 HA HIS A 42 16.390 8.911 -4.726 1.00 0.00 H new ATOM 0 HB2 HIS A 42 15.616 10.317 -2.401 1.00 0.00 H new ATOM 0 HB3 HIS A 42 14.483 10.837 -3.632 1.00 0.00 H new ATOM 0 HD2 HIS A 42 15.766 7.298 -2.331 1.00 0.00 H new ATOM 0 HE1 HIS A 42 11.683 7.011 -3.448 1.00 0.00 H new ATOM 0 HE2 HIS A 42 13.669 5.756 -2.467 1.00 0.00 H new TER 689 HIS A 42