USER MOD reduce.3.24.130724 H: found=0, std=0, add=485, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 486 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 6 MET CE :methyl -121:sc= -0.0103 (180deg=-0.105) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -175:sc=-0.00491 (180deg=-0.0636) USER MOD Single : A 18 LYS NZ :NH3+ -166:sc= 0.478 (180deg=-0.19) USER MOD Single : A 21 GLN : amide:sc= 1.15 K(o=1.1,f=-1.1) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot 180:sc= 0.832 USER MOD Single : A 32 ASN : amide:sc= -0.235 K(o=-0.23,f=-5.2!) USER MOD Single : A 36 SER OG : rot 180:sc= 0.885 USER MOD Single : A 37 GLN : amide:sc= -0.229 X(o=-0.23,f=0) USER MOD Single : A 41 SER OG : rot -32:sc= 1.16 USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= 0.0998 K(o=0.1,f=-2.2!) USER MOD Single : A 49 ASN : amide:sc= -0.152 X(o=-0.15,f=0.25) USER MOD Single : A 54 SER OG : rot 76:sc= 0.654 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 GLN : amide:sc= 0 K(o=0,f=-0.76) USER MOD Single : A 59 CYS SG : rot 80:sc= -0.216 USER MOD Single : A 60 SER OG : rot 180:sc= 0.122 USER MOD Single : A 63 TYR OH : rot -162:sc= 1.25 USER MOD ----------------------------------------------------------------- ATOM 81 N MET A 6 7.183 0.294 4.943 1.00 1.30 N ATOM 82 CA MET A 6 6.213 -0.140 3.939 1.00 1.29 C ATOM 83 C MET A 6 5.090 0.892 3.869 1.00 1.12 C ATOM 84 O MET A 6 4.808 1.464 2.817 1.00 1.00 O ATOM 85 CB MET A 6 5.641 -1.511 4.325 1.00 1.73 C ATOM 86 CG MET A 6 6.486 -2.678 3.807 1.00 2.45 C ATOM 87 SD MET A 6 8.259 -2.637 4.135 1.00 3.48 S ATOM 88 CE MET A 6 8.665 -4.320 3.626 1.00 3.03 C ATOM 0 HA MET A 6 6.698 -0.227 2.967 1.00 1.29 H new ATOM 0 HB2 MET A 6 5.568 -1.576 5.411 1.00 1.73 H new ATOM 0 HB3 MET A 6 4.628 -1.600 3.932 1.00 1.73 H new ATOM 0 HG2 MET A 6 6.087 -3.598 4.235 1.00 2.45 H new ATOM 0 HG3 MET A 6 6.346 -2.741 2.728 1.00 2.45 H new ATOM 0 HE1 MET A 6 9.110 -4.856 4.464 1.00 3.03 H new ATOM 0 HE2 MET A 6 7.757 -4.833 3.307 1.00 3.03 H new ATOM 0 HE3 MET A 6 9.374 -4.289 2.798 1.00 3.03 H new ATOM 98 N GLY A 7 4.509 1.175 5.034 1.00 1.26 N ATOM 99 CA GLY A 7 3.548 2.235 5.224 1.00 1.25 C ATOM 100 C GLY A 7 3.910 3.508 4.478 1.00 1.03 C ATOM 101 O GLY A 7 3.077 4.020 3.738 1.00 1.00 O ATOM 0 H GLY A 7 4.706 0.653 5.888 1.00 1.26 H new ATOM 0 HA2 GLY A 7 2.568 1.893 4.892 1.00 1.25 H new ATOM 0 HA3 GLY A 7 3.465 2.456 6.288 1.00 1.25 H new ATOM 105 N GLU A 8 5.123 4.037 4.667 1.00 1.03 N ATOM 106 CA GLU A 8 5.474 5.329 4.104 1.00 1.04 C ATOM 107 C GLU A 8 5.752 5.238 2.605 1.00 0.73 C ATOM 108 O GLU A 8 5.297 6.101 1.855 1.00 0.79 O ATOM 109 CB GLU A 8 6.538 6.053 4.935 1.00 1.52 C ATOM 110 CG GLU A 8 7.999 5.678 4.682 1.00 2.24 C ATOM 111 CD GLU A 8 8.857 6.109 5.862 1.00 3.34 C ATOM 112 OE1 GLU A 8 8.514 7.146 6.467 1.00 4.21 O ATOM 113 OE2 GLU A 8 9.816 5.364 6.164 1.00 4.32 O ATOM 0 H GLU A 8 5.867 3.589 5.202 1.00 1.03 H new ATOM 0 HA GLU A 8 4.604 5.982 4.174 1.00 1.04 H new ATOM 0 HB2 GLU A 8 6.430 7.124 4.763 1.00 1.52 H new ATOM 0 HB3 GLU A 8 6.322 5.876 5.989 1.00 1.52 H new ATOM 0 HG2 GLU A 8 8.086 4.602 4.532 1.00 2.24 H new ATOM 0 HG3 GLU A 8 8.354 6.157 3.769 1.00 2.24 H new ATOM 120 N ARG A 9 6.435 4.185 2.139 1.00 0.75 N ATOM 121 CA ARG A 9 6.683 4.046 0.708 1.00 0.93 C ATOM 122 C ARG A 9 5.375 3.811 -0.065 1.00 0.95 C ATOM 123 O ARG A 9 5.232 4.304 -1.184 1.00 1.27 O ATOM 124 CB ARG A 9 7.862 3.102 0.404 1.00 1.36 C ATOM 125 CG ARG A 9 7.712 1.621 0.798 1.00 1.66 C ATOM 126 CD ARG A 9 8.994 1.055 1.443 1.00 2.21 C ATOM 127 NE ARG A 9 9.336 -0.313 1.011 1.00 2.55 N ATOM 128 CZ ARG A 9 10.248 -1.105 1.604 1.00 3.71 C ATOM 129 NH1 ARG A 9 10.851 -0.750 2.733 1.00 4.40 N ATOM 130 NH2 ARG A 9 10.574 -2.270 1.048 1.00 4.65 N ATOM 0 H ARG A 9 6.815 3.437 2.719 1.00 0.75 H new ATOM 0 HA ARG A 9 7.045 4.994 0.311 1.00 0.93 H new ATOM 0 HB2 ARG A 9 8.059 3.146 -0.667 1.00 1.36 H new ATOM 0 HB3 ARG A 9 8.745 3.495 0.907 1.00 1.36 H new ATOM 0 HG2 ARG A 9 6.880 1.515 1.494 1.00 1.66 H new ATOM 0 HG3 ARG A 9 7.464 1.035 -0.087 1.00 1.66 H new ATOM 0 HD2 ARG A 9 9.828 1.717 1.209 1.00 2.21 H new ATOM 0 HD3 ARG A 9 8.876 1.063 2.527 1.00 2.21 H new ATOM 0 HE ARG A 9 8.843 -0.688 0.200 1.00 2.55 H new ATOM 0 HH11 ARG A 9 10.626 0.143 3.172 1.00 4.40 H new ATOM 0 HH12 ARG A 9 11.539 -1.370 3.161 1.00 4.40 H new ATOM 0 HH21 ARG A 9 10.133 -2.560 0.175 1.00 4.65 H new ATOM 0 HH22 ARG A 9 11.265 -2.873 1.495 1.00 4.65 H new ATOM 144 N ILE A 10 4.379 3.157 0.549 1.00 0.75 N ATOM 145 CA ILE A 10 3.003 3.182 0.047 1.00 0.90 C ATOM 146 C ILE A 10 2.482 4.630 0.099 1.00 1.01 C ATOM 147 O ILE A 10 2.126 5.209 -0.927 1.00 1.31 O ATOM 148 CB ILE A 10 2.114 2.215 0.863 1.00 0.94 C ATOM 149 CG1 ILE A 10 2.587 0.755 0.736 1.00 0.89 C ATOM 150 CG2 ILE A 10 0.649 2.295 0.409 1.00 1.29 C ATOM 151 CD1 ILE A 10 2.012 -0.135 1.844 1.00 1.15 C ATOM 0 H ILE A 10 4.504 2.603 1.396 1.00 0.75 H new ATOM 0 HA ILE A 10 2.973 2.841 -0.988 1.00 0.90 H new ATOM 0 HB ILE A 10 2.197 2.526 1.904 1.00 0.94 H new ATOM 0 HG12 ILE A 10 2.290 0.361 -0.236 1.00 0.89 H new ATOM 0 HG13 ILE A 10 3.676 0.722 0.774 1.00 0.89 H new ATOM 0 HG21 ILE A 10 0.047 1.605 1.000 1.00 1.29 H new ATOM 0 HG22 ILE A 10 0.279 3.311 0.550 1.00 1.29 H new ATOM 0 HG23 ILE A 10 0.580 2.026 -0.645 1.00 1.29 H new ATOM 0 HD11 ILE A 10 2.372 -1.156 1.715 1.00 1.15 H new ATOM 0 HD12 ILE A 10 2.331 0.242 2.816 1.00 1.15 H new ATOM 0 HD13 ILE A 10 0.923 -0.125 1.791 1.00 1.15 H new ATOM 163 N ARG A 11 2.400 5.198 1.308 1.00 0.86 N ATOM 164 CA ARG A 11 1.799 6.496 1.614 1.00 0.94 C ATOM 165 C ARG A 11 2.221 7.578 0.630 1.00 0.86 C ATOM 166 O ARG A 11 1.379 8.336 0.164 1.00 0.91 O ATOM 167 CB ARG A 11 2.159 6.895 3.050 1.00 1.03 C ATOM 168 CG ARG A 11 1.427 8.120 3.606 1.00 1.27 C ATOM 169 CD ARG A 11 1.431 8.109 5.147 1.00 1.63 C ATOM 170 NE ARG A 11 2.762 7.834 5.731 1.00 2.30 N ATOM 171 CZ ARG A 11 3.103 6.817 6.553 1.00 2.99 C ATOM 172 NH1 ARG A 11 2.309 5.761 6.748 1.00 3.26 N ATOM 173 NH2 ARG A 11 4.274 6.856 7.199 1.00 4.38 N ATOM 0 H ARG A 11 2.771 4.739 2.140 1.00 0.86 H new ATOM 0 HA ARG A 11 0.718 6.398 1.519 1.00 0.94 H new ATOM 0 HB2 ARG A 11 1.957 6.047 3.704 1.00 1.03 H new ATOM 0 HB3 ARG A 11 3.231 7.084 3.096 1.00 1.03 H new ATOM 0 HG2 ARG A 11 1.905 9.030 3.243 1.00 1.27 H new ATOM 0 HG3 ARG A 11 0.400 8.132 3.241 1.00 1.27 H new ATOM 0 HD2 ARG A 11 1.076 9.073 5.510 1.00 1.63 H new ATOM 0 HD3 ARG A 11 0.726 7.356 5.499 1.00 1.63 H new ATOM 0 HE ARG A 11 3.507 8.486 5.485 1.00 2.30 H new ATOM 0 HH11 ARG A 11 1.411 5.703 6.268 1.00 3.26 H new ATOM 0 HH12 ARG A 11 2.601 5.013 7.376 1.00 3.26 H new ATOM 0 HH21 ARG A 11 4.902 7.649 7.069 1.00 4.38 H new ATOM 0 HH22 ARG A 11 4.539 6.092 7.821 1.00 4.38 H new ATOM 187 N ALA A 12 3.514 7.646 0.322 1.00 0.78 N ATOM 188 CA ALA A 12 4.074 8.627 -0.595 1.00 0.82 C ATOM 189 C ALA A 12 3.309 8.632 -1.921 1.00 0.81 C ATOM 190 O ALA A 12 2.677 9.625 -2.288 1.00 0.86 O ATOM 191 CB ALA A 12 5.564 8.336 -0.803 1.00 0.87 C ATOM 0 H ALA A 12 4.210 7.010 0.710 1.00 0.78 H new ATOM 0 HA ALA A 12 3.972 9.623 -0.165 1.00 0.82 H new ATOM 0 HB1 ALA A 12 5.986 9.070 -1.490 1.00 0.87 H new ATOM 0 HB2 ALA A 12 6.083 8.394 0.154 1.00 0.87 H new ATOM 0 HB3 ALA A 12 5.685 7.337 -1.221 1.00 0.87 H new ATOM 197 N ARG A 13 3.341 7.516 -2.652 1.00 0.93 N ATOM 198 CA ARG A 13 2.657 7.462 -3.938 1.00 1.07 C ATOM 199 C ARG A 13 1.138 7.477 -3.758 1.00 0.92 C ATOM 200 O ARG A 13 0.436 8.096 -4.556 1.00 0.91 O ATOM 201 CB ARG A 13 3.152 6.307 -4.819 1.00 1.58 C ATOM 202 CG ARG A 13 4.340 6.771 -5.682 1.00 2.55 C ATOM 203 CD ARG A 13 4.649 5.818 -6.842 1.00 2.00 C ATOM 204 NE ARG A 13 3.525 5.743 -7.791 1.00 1.48 N ATOM 205 CZ ARG A 13 3.547 5.085 -8.963 1.00 2.24 C ATOM 206 NH1 ARG A 13 4.706 4.667 -9.482 1.00 2.82 N ATOM 207 NH2 ARG A 13 2.405 4.832 -9.600 1.00 3.28 N ATOM 0 H ARG A 13 3.822 6.658 -2.381 1.00 0.93 H new ATOM 0 HA ARG A 13 2.915 8.369 -4.485 1.00 1.07 H new ATOM 0 HB2 ARG A 13 3.453 5.466 -4.194 1.00 1.58 H new ATOM 0 HB3 ARG A 13 2.343 5.955 -5.459 1.00 1.58 H new ATOM 0 HG2 ARG A 13 4.126 7.762 -6.081 1.00 2.55 H new ATOM 0 HG3 ARG A 13 5.224 6.865 -5.052 1.00 2.55 H new ATOM 0 HD2 ARG A 13 5.545 6.155 -7.363 1.00 2.00 H new ATOM 0 HD3 ARG A 13 4.863 4.824 -6.450 1.00 2.00 H new ATOM 0 HE ARG A 13 2.664 6.228 -7.539 1.00 1.48 H new ATOM 0 HH11 ARG A 13 5.580 4.847 -8.988 1.00 2.82 H new ATOM 0 HH12 ARG A 13 4.716 4.168 -10.372 1.00 2.82 H new ATOM 0 HH21 ARG A 13 1.519 5.137 -9.198 1.00 3.28 H new ATOM 0 HH22 ARG A 13 2.417 4.333 -10.490 1.00 3.28 H new ATOM 221 N ARG A 14 0.624 6.850 -2.697 1.00 0.94 N ATOM 222 CA ARG A 14 -0.797 6.906 -2.379 1.00 0.96 C ATOM 223 C ARG A 14 -1.276 8.366 -2.305 1.00 0.88 C ATOM 224 O ARG A 14 -2.338 8.709 -2.825 1.00 0.90 O ATOM 225 CB ARG A 14 -1.056 6.184 -1.053 1.00 1.08 C ATOM 226 CG ARG A 14 -2.544 5.856 -0.887 1.00 1.35 C ATOM 227 CD ARG A 14 -2.930 5.679 0.585 1.00 1.20 C ATOM 228 NE ARG A 14 -1.929 4.881 1.312 1.00 1.93 N ATOM 229 CZ ARG A 14 -1.562 5.072 2.587 1.00 2.35 C ATOM 230 NH1 ARG A 14 -2.247 5.937 3.340 1.00 2.82 N ATOM 231 NH2 ARG A 14 -0.512 4.411 3.083 1.00 3.38 N ATOM 0 H ARG A 14 1.177 6.296 -2.043 1.00 0.94 H new ATOM 0 HA ARG A 14 -1.359 6.407 -3.169 1.00 0.96 H new ATOM 0 HB2 ARG A 14 -0.471 5.265 -1.015 1.00 1.08 H new ATOM 0 HB3 ARG A 14 -0.723 6.808 -0.224 1.00 1.08 H new ATOM 0 HG2 ARG A 14 -3.143 6.654 -1.326 1.00 1.35 H new ATOM 0 HG3 ARG A 14 -2.778 4.944 -1.436 1.00 1.35 H new ATOM 0 HD2 ARG A 14 -3.030 6.657 1.056 1.00 1.20 H new ATOM 0 HD3 ARG A 14 -3.903 5.192 0.651 1.00 1.20 H new ATOM 0 HE ARG A 14 -1.478 4.120 0.804 1.00 1.93 H new ATOM 0 HH11 ARG A 14 -3.039 6.443 2.943 1.00 2.82 H new ATOM 0 HH12 ARG A 14 -1.978 6.092 4.312 1.00 2.82 H new ATOM 0 HH21 ARG A 14 0.008 3.763 2.492 1.00 3.38 H new ATOM 0 HH22 ARG A 14 -0.231 4.555 4.053 1.00 3.38 H new ATOM 245 N LYS A 15 -0.485 9.222 -1.651 1.00 0.87 N ATOM 246 CA LYS A 15 -0.733 10.646 -1.485 1.00 0.89 C ATOM 247 C LYS A 15 -0.611 11.359 -2.831 1.00 0.89 C ATOM 248 O LYS A 15 -1.465 12.184 -3.152 1.00 1.03 O ATOM 249 CB LYS A 15 0.242 11.207 -0.436 1.00 0.97 C ATOM 250 CG LYS A 15 0.215 12.726 -0.194 1.00 1.52 C ATOM 251 CD LYS A 15 -0.974 13.238 0.636 1.00 2.94 C ATOM 252 CE LYS A 15 -2.191 13.633 -0.216 1.00 4.83 C ATOM 253 NZ LYS A 15 -3.228 14.309 0.594 1.00 6.26 N ATOM 0 H LYS A 15 0.382 8.922 -1.206 1.00 0.87 H new ATOM 0 HA LYS A 15 -1.748 10.815 -1.126 1.00 0.89 H new ATOM 0 HB2 LYS A 15 0.040 10.710 0.513 1.00 0.97 H new ATOM 0 HB3 LYS A 15 1.254 10.930 -0.732 1.00 0.97 H new ATOM 0 HG2 LYS A 15 1.138 13.014 0.309 1.00 1.52 H new ATOM 0 HG3 LYS A 15 0.207 13.231 -1.160 1.00 1.52 H new ATOM 0 HD2 LYS A 15 -1.272 12.465 1.345 1.00 2.94 H new ATOM 0 HD3 LYS A 15 -0.654 14.101 1.221 1.00 2.94 H new ATOM 0 HE2 LYS A 15 -1.872 14.293 -1.023 1.00 4.83 H new ATOM 0 HE3 LYS A 15 -2.615 12.743 -0.681 1.00 4.83 H new ATOM 0 HZ1 LYS A 15 -4.034 14.561 -0.014 1.00 6.26 H new ATOM 0 HZ2 LYS A 15 -3.550 13.670 1.349 1.00 6.26 H new ATOM 0 HZ3 LYS A 15 -2.830 15.172 1.017 1.00 6.26 H new ATOM 267 N LYS A 16 0.426 11.047 -3.621 1.00 0.87 N ATOM 268 CA LYS A 16 0.565 11.591 -4.973 1.00 0.94 C ATOM 269 C LYS A 16 -0.673 11.284 -5.824 1.00 0.85 C ATOM 270 O LYS A 16 -1.113 12.132 -6.599 1.00 0.94 O ATOM 271 CB LYS A 16 1.847 11.087 -5.657 1.00 1.13 C ATOM 272 CG LYS A 16 3.095 11.689 -4.987 1.00 2.35 C ATOM 273 CD LYS A 16 4.413 11.241 -5.641 1.00 2.64 C ATOM 274 CE LYS A 16 4.954 12.222 -6.695 1.00 3.38 C ATOM 275 NZ LYS A 16 4.044 12.403 -7.844 1.00 4.05 N ATOM 0 H LYS A 16 1.180 10.419 -3.343 1.00 0.87 H new ATOM 0 HA LYS A 16 0.648 12.674 -4.881 1.00 0.94 H new ATOM 0 HB2 LYS A 16 1.889 9.999 -5.605 1.00 1.13 H new ATOM 0 HB3 LYS A 16 1.831 11.355 -6.713 1.00 1.13 H new ATOM 0 HG2 LYS A 16 3.030 12.776 -5.025 1.00 2.35 H new ATOM 0 HG3 LYS A 16 3.106 11.407 -3.934 1.00 2.35 H new ATOM 0 HD2 LYS A 16 5.165 11.108 -4.864 1.00 2.64 H new ATOM 0 HD3 LYS A 16 4.262 10.268 -6.109 1.00 2.64 H new ATOM 0 HE2 LYS A 16 5.131 13.189 -6.224 1.00 3.38 H new ATOM 0 HE3 LYS A 16 5.917 11.862 -7.056 1.00 3.38 H new ATOM 0 HZ1 LYS A 16 4.501 13.007 -8.557 1.00 4.05 H new ATOM 0 HZ2 LYS A 16 3.826 11.477 -8.264 1.00 4.05 H new ATOM 0 HZ3 LYS A 16 3.163 12.853 -7.522 1.00 4.05 H new ATOM 289 N LEU A 17 -1.245 10.087 -5.678 1.00 0.75 N ATOM 290 CA LEU A 17 -2.472 9.702 -6.367 1.00 0.74 C ATOM 291 C LEU A 17 -3.702 10.339 -5.707 1.00 0.73 C ATOM 292 O LEU A 17 -4.640 10.724 -6.404 1.00 0.84 O ATOM 293 CB LEU A 17 -2.579 8.174 -6.412 1.00 0.75 C ATOM 294 CG LEU A 17 -1.455 7.539 -7.248 1.00 0.84 C ATOM 295 CD1 LEU A 17 -1.343 6.054 -6.907 1.00 0.95 C ATOM 296 CD2 LEU A 17 -1.705 7.686 -8.755 1.00 1.02 C ATOM 0 H LEU A 17 -0.866 9.357 -5.075 1.00 0.75 H new ATOM 0 HA LEU A 17 -2.436 10.075 -7.391 1.00 0.74 H new ATOM 0 HB2 LEU A 17 -2.543 7.779 -5.397 1.00 0.75 H new ATOM 0 HB3 LEU A 17 -3.545 7.891 -6.830 1.00 0.75 H new ATOM 0 HG LEU A 17 -0.530 8.062 -7.005 1.00 0.84 H new ATOM 0 HD11 LEU A 17 -0.546 5.604 -7.499 1.00 0.95 H new ATOM 0 HD12 LEU A 17 -1.116 5.940 -5.847 1.00 0.95 H new ATOM 0 HD13 LEU A 17 -2.287 5.557 -7.131 1.00 0.95 H new ATOM 0 HD21 LEU A 17 -0.886 7.223 -9.306 1.00 1.02 H new ATOM 0 HD22 LEU A 17 -2.642 7.196 -9.018 1.00 1.02 H new ATOM 0 HD23 LEU A 17 -1.764 8.743 -9.013 1.00 1.02 H new ATOM 308 N LYS A 18 -3.671 10.502 -4.380 1.00 0.74 N ATOM 309 CA LYS A 18 -4.728 10.992 -3.494 1.00 0.80 C ATOM 310 C LYS A 18 -5.747 9.878 -3.217 1.00 0.87 C ATOM 311 O LYS A 18 -6.953 10.120 -3.214 1.00 1.02 O ATOM 312 CB LYS A 18 -5.414 12.300 -3.959 1.00 0.92 C ATOM 313 CG LYS A 18 -4.548 13.575 -3.973 1.00 1.05 C ATOM 314 CD LYS A 18 -3.523 13.731 -5.106 1.00 1.58 C ATOM 315 CE LYS A 18 -4.066 14.179 -6.473 1.00 2.18 C ATOM 316 NZ LYS A 18 -5.098 13.280 -7.025 1.00 3.43 N ATOM 0 H LYS A 18 -2.828 10.273 -3.853 1.00 0.74 H new ATOM 0 HA LYS A 18 -4.234 11.269 -2.563 1.00 0.80 H new ATOM 0 HB2 LYS A 18 -5.800 12.141 -4.966 1.00 0.92 H new ATOM 0 HB3 LYS A 18 -6.273 12.481 -3.313 1.00 0.92 H new ATOM 0 HG2 LYS A 18 -5.218 14.434 -4.006 1.00 1.05 H new ATOM 0 HG3 LYS A 18 -4.011 13.626 -3.026 1.00 1.05 H new ATOM 0 HD2 LYS A 18 -2.770 14.451 -4.787 1.00 1.58 H new ATOM 0 HD3 LYS A 18 -3.015 12.776 -5.238 1.00 1.58 H new ATOM 0 HE2 LYS A 18 -4.483 15.181 -6.377 1.00 2.18 H new ATOM 0 HE3 LYS A 18 -3.238 14.244 -7.179 1.00 2.18 H new ATOM 0 HZ1 LYS A 18 -5.247 13.499 -8.031 1.00 3.43 H new ATOM 0 HZ2 LYS A 18 -4.786 12.293 -6.928 1.00 3.43 H new ATOM 0 HZ3 LYS A 18 -5.989 13.414 -6.506 1.00 3.43 H new ATOM 330 N ILE A 19 -5.271 8.658 -2.953 1.00 0.83 N ATOM 331 CA ILE A 19 -6.147 7.533 -2.633 1.00 0.90 C ATOM 332 C ILE A 19 -6.327 7.477 -1.110 1.00 0.93 C ATOM 333 O ILE A 19 -5.382 7.187 -0.380 1.00 1.25 O ATOM 334 CB ILE A 19 -5.590 6.225 -3.234 1.00 0.90 C ATOM 335 CG1 ILE A 19 -5.482 6.342 -4.766 1.00 0.92 C ATOM 336 CG2 ILE A 19 -6.497 5.039 -2.874 1.00 1.02 C ATOM 337 CD1 ILE A 19 -4.707 5.181 -5.398 1.00 0.96 C ATOM 0 H ILE A 19 -4.278 8.426 -2.955 1.00 0.83 H new ATOM 0 HA ILE A 19 -7.131 7.666 -3.081 1.00 0.90 H new ATOM 0 HB ILE A 19 -4.598 6.055 -2.816 1.00 0.90 H new ATOM 0 HG12 ILE A 19 -6.484 6.380 -5.194 1.00 0.92 H new ATOM 0 HG13 ILE A 19 -4.991 7.281 -5.020 1.00 0.92 H new ATOM 0 HG21 ILE A 19 -6.089 4.125 -3.306 1.00 1.02 H new ATOM 0 HG22 ILE A 19 -6.549 4.937 -1.790 1.00 1.02 H new ATOM 0 HG23 ILE A 19 -7.497 5.213 -3.270 1.00 1.02 H new ATOM 0 HD11 ILE A 19 -4.664 5.318 -6.479 1.00 0.96 H new ATOM 0 HD12 ILE A 19 -3.695 5.157 -4.994 1.00 0.96 H new ATOM 0 HD13 ILE A 19 -5.211 4.241 -5.171 1.00 0.96 H new ATOM 349 N ARG A 20 -7.534 7.765 -0.611 1.00 0.82 N ATOM 350 CA ARG A 20 -7.839 7.637 0.813 1.00 0.94 C ATOM 351 C ARG A 20 -7.628 6.198 1.294 1.00 0.87 C ATOM 352 O ARG A 20 -7.879 5.261 0.539 1.00 0.79 O ATOM 353 CB ARG A 20 -9.262 8.128 1.136 1.00 1.10 C ATOM 354 CG ARG A 20 -10.380 7.617 0.219 1.00 1.94 C ATOM 355 CD ARG A 20 -11.738 8.154 0.694 1.00 2.36 C ATOM 356 NE ARG A 20 -12.849 7.674 -0.148 1.00 3.69 N ATOM 357 CZ ARG A 20 -13.250 8.222 -1.309 1.00 4.42 C ATOM 358 NH1 ARG A 20 -12.569 9.245 -1.836 1.00 4.17 N ATOM 359 NH2 ARG A 20 -14.328 7.741 -1.940 1.00 6.08 N ATOM 0 H ARG A 20 -8.317 8.090 -1.178 1.00 0.82 H new ATOM 0 HA ARG A 20 -7.144 8.278 1.355 1.00 0.94 H new ATOM 0 HB2 ARG A 20 -9.500 7.839 2.160 1.00 1.10 H new ATOM 0 HB3 ARG A 20 -9.264 9.218 1.104 1.00 1.10 H new ATOM 0 HG2 ARG A 20 -10.193 7.934 -0.807 1.00 1.94 H new ATOM 0 HG3 ARG A 20 -10.391 6.527 0.218 1.00 1.94 H new ATOM 0 HD2 ARG A 20 -11.908 7.848 1.726 1.00 2.36 H new ATOM 0 HD3 ARG A 20 -11.720 9.244 0.684 1.00 2.36 H new ATOM 0 HE ARG A 20 -13.359 6.853 0.179 1.00 3.69 H new ATOM 0 HH11 ARG A 20 -11.745 9.610 -1.358 1.00 4.17 H new ATOM 0 HH12 ARG A 20 -12.873 9.661 -2.716 1.00 4.17 H new ATOM 0 HH21 ARG A 20 -14.846 6.958 -1.540 1.00 6.08 H new ATOM 0 HH22 ARG A 20 -14.632 8.157 -2.820 1.00 6.08 H new ATOM 373 N GLN A 21 -7.209 6.021 2.556 1.00 0.90 N ATOM 374 CA GLN A 21 -6.944 4.713 3.156 1.00 0.84 C ATOM 375 C GLN A 21 -8.058 3.714 2.832 1.00 0.71 C ATOM 376 O GLN A 21 -7.790 2.608 2.380 1.00 0.70 O ATOM 377 CB GLN A 21 -6.838 4.829 4.684 1.00 0.89 C ATOM 378 CG GLN A 21 -5.560 5.503 5.198 1.00 1.17 C ATOM 379 CD GLN A 21 -5.553 5.554 6.727 1.00 1.47 C ATOM 380 OE1 GLN A 21 -6.604 5.521 7.360 1.00 2.91 O ATOM 381 NE2 GLN A 21 -4.382 5.631 7.346 1.00 1.30 N ATOM 0 H GLN A 21 -7.043 6.798 3.195 1.00 0.90 H new ATOM 0 HA GLN A 21 -6.002 4.358 2.738 1.00 0.84 H new ATOM 0 HB2 GLN A 21 -7.698 5.389 5.051 1.00 0.89 H new ATOM 0 HB3 GLN A 21 -6.901 3.829 5.114 1.00 0.89 H new ATOM 0 HG2 GLN A 21 -4.687 4.956 4.843 1.00 1.17 H new ATOM 0 HG3 GLN A 21 -5.488 6.513 4.795 1.00 1.17 H new ATOM 0 HE21 GLN A 21 -3.519 5.657 6.803 1.00 1.30 H new ATOM 0 HE22 GLN A 21 -4.345 5.664 8.365 1.00 1.30 H new ATOM 390 N ALA A 22 -9.314 4.104 3.067 1.00 0.68 N ATOM 391 CA ALA A 22 -10.463 3.242 2.819 1.00 0.67 C ATOM 392 C ALA A 22 -10.541 2.838 1.344 1.00 0.64 C ATOM 393 O ALA A 22 -10.797 1.675 1.025 1.00 0.73 O ATOM 394 CB ALA A 22 -11.743 3.955 3.261 1.00 0.77 C ATOM 0 H ALA A 22 -9.558 5.024 3.433 1.00 0.68 H new ATOM 0 HA ALA A 22 -10.349 2.327 3.400 1.00 0.67 H new ATOM 0 HB1 ALA A 22 -12.602 3.310 3.075 1.00 0.77 H new ATOM 0 HB2 ALA A 22 -11.684 4.183 4.325 1.00 0.77 H new ATOM 0 HB3 ALA A 22 -11.857 4.881 2.698 1.00 0.77 H new ATOM 400 N ALA A 23 -10.318 3.800 0.441 1.00 0.65 N ATOM 401 CA ALA A 23 -10.337 3.505 -0.986 1.00 0.67 C ATOM 402 C ALA A 23 -9.220 2.518 -1.312 1.00 0.61 C ATOM 403 O ALA A 23 -9.463 1.522 -1.989 1.00 0.61 O ATOM 404 CB ALA A 23 -10.225 4.778 -1.829 1.00 0.77 C ATOM 0 H ALA A 23 -10.125 4.774 0.674 1.00 0.65 H new ATOM 0 HA ALA A 23 -11.296 3.051 -1.238 1.00 0.67 H new ATOM 0 HB1 ALA A 23 -10.243 4.516 -2.887 1.00 0.77 H new ATOM 0 HB2 ALA A 23 -11.063 5.438 -1.604 1.00 0.77 H new ATOM 0 HB3 ALA A 23 -9.290 5.287 -1.597 1.00 0.77 H new ATOM 410 N LEU A 24 -8.012 2.774 -0.800 1.00 0.60 N ATOM 411 CA LEU A 24 -6.890 1.870 -0.989 1.00 0.57 C ATOM 412 C LEU A 24 -7.268 0.472 -0.500 1.00 0.46 C ATOM 413 O LEU A 24 -7.110 -0.498 -1.231 1.00 0.44 O ATOM 414 CB LEU A 24 -5.628 2.399 -0.286 1.00 0.65 C ATOM 415 CG LEU A 24 -4.404 1.500 -0.533 1.00 0.79 C ATOM 416 CD1 LEU A 24 -4.039 1.425 -2.018 1.00 0.82 C ATOM 417 CD2 LEU A 24 -3.189 2.039 0.224 1.00 1.46 C ATOM 0 H LEU A 24 -7.793 3.605 -0.251 1.00 0.60 H new ATOM 0 HA LEU A 24 -6.657 1.810 -2.052 1.00 0.57 H new ATOM 0 HB2 LEU A 24 -5.413 3.407 -0.640 1.00 0.65 H new ATOM 0 HB3 LEU A 24 -5.814 2.470 0.786 1.00 0.65 H new ATOM 0 HG LEU A 24 -4.670 0.504 -0.180 1.00 0.79 H new ATOM 0 HD11 LEU A 24 -3.170 0.780 -2.147 1.00 0.82 H new ATOM 0 HD12 LEU A 24 -4.880 1.017 -2.579 1.00 0.82 H new ATOM 0 HD13 LEU A 24 -3.807 2.424 -2.387 1.00 0.82 H new ATOM 0 HD21 LEU A 24 -2.330 1.393 0.040 1.00 1.46 H new ATOM 0 HD22 LEU A 24 -2.964 3.049 -0.120 1.00 1.46 H new ATOM 0 HD23 LEU A 24 -3.406 2.060 1.292 1.00 1.46 H new ATOM 429 N GLY A 25 -7.800 0.371 0.718 1.00 0.40 N ATOM 430 CA GLY A 25 -8.277 -0.878 1.284 1.00 0.32 C ATOM 431 C GLY A 25 -9.173 -1.614 0.294 1.00 0.33 C ATOM 432 O GLY A 25 -8.898 -2.762 -0.053 1.00 0.34 O ATOM 0 H GLY A 25 -7.911 1.169 1.343 1.00 0.40 H new ATOM 0 HA2 GLY A 25 -7.429 -1.508 1.552 1.00 0.32 H new ATOM 0 HA3 GLY A 25 -8.829 -0.679 2.203 1.00 0.32 H new ATOM 436 N LYS A 26 -10.220 -0.947 -0.200 1.00 0.44 N ATOM 437 CA LYS A 26 -11.120 -1.557 -1.168 1.00 0.55 C ATOM 438 C LYS A 26 -10.385 -1.978 -2.449 1.00 0.49 C ATOM 439 O LYS A 26 -10.618 -3.078 -2.941 1.00 0.54 O ATOM 440 CB LYS A 26 -12.309 -0.624 -1.442 1.00 0.81 C ATOM 441 CG LYS A 26 -13.337 -1.198 -2.434 1.00 1.59 C ATOM 442 CD LYS A 26 -13.876 -2.598 -2.083 1.00 2.69 C ATOM 443 CE LYS A 26 -14.473 -2.730 -0.673 1.00 3.70 C ATOM 444 NZ LYS A 26 -15.605 -1.810 -0.448 1.00 4.02 N ATOM 0 H LYS A 26 -10.460 0.011 0.056 1.00 0.44 H new ATOM 0 HA LYS A 26 -11.516 -2.479 -0.742 1.00 0.55 H new ATOM 0 HB2 LYS A 26 -12.811 -0.405 -0.500 1.00 0.81 H new ATOM 0 HB3 LYS A 26 -11.933 0.323 -1.830 1.00 0.81 H new ATOM 0 HG2 LYS A 26 -14.178 -0.508 -2.500 1.00 1.59 H new ATOM 0 HG3 LYS A 26 -12.880 -1.239 -3.423 1.00 1.59 H new ATOM 0 HD2 LYS A 26 -14.640 -2.870 -2.811 1.00 2.69 H new ATOM 0 HD3 LYS A 26 -13.065 -3.319 -2.187 1.00 2.69 H new ATOM 0 HE2 LYS A 26 -14.807 -3.756 -0.518 1.00 3.70 H new ATOM 0 HE3 LYS A 26 -13.697 -2.533 0.066 1.00 3.70 H new ATOM 0 HZ1 LYS A 26 -15.971 -1.939 0.517 1.00 4.02 H new ATOM 0 HZ2 LYS A 26 -15.284 -0.828 -0.568 1.00 4.02 H new ATOM 0 HZ3 LYS A 26 -16.359 -2.013 -1.134 1.00 4.02 H new ATOM 458 N MET A 27 -9.524 -1.117 -3.001 1.00 0.47 N ATOM 459 CA MET A 27 -8.779 -1.415 -4.222 1.00 0.57 C ATOM 460 C MET A 27 -7.913 -2.666 -4.050 1.00 0.51 C ATOM 461 O MET A 27 -7.948 -3.571 -4.880 1.00 0.69 O ATOM 462 CB MET A 27 -7.899 -0.220 -4.611 1.00 0.96 C ATOM 463 CG MET A 27 -8.706 0.964 -5.150 1.00 1.08 C ATOM 464 SD MET A 27 -7.712 2.458 -5.388 1.00 1.04 S ATOM 465 CE MET A 27 -8.951 3.570 -6.084 1.00 1.80 C ATOM 0 H MET A 27 -9.326 -0.195 -2.612 1.00 0.47 H new ATOM 0 HA MET A 27 -9.500 -1.605 -5.017 1.00 0.57 H new ATOM 0 HB2 MET A 27 -7.328 0.102 -3.741 1.00 0.96 H new ATOM 0 HB3 MET A 27 -7.179 -0.536 -5.366 1.00 0.96 H new ATOM 0 HG2 MET A 27 -9.160 0.683 -6.100 1.00 1.08 H new ATOM 0 HG3 MET A 27 -9.521 1.184 -4.460 1.00 1.08 H new ATOM 0 HE1 MET A 27 -8.496 4.539 -6.288 1.00 1.80 H new ATOM 0 HE2 MET A 27 -9.338 3.148 -7.011 1.00 1.80 H new ATOM 0 HE3 MET A 27 -9.768 3.695 -5.373 1.00 1.80 H new ATOM 475 N VAL A 28 -7.105 -2.695 -2.990 1.00 0.44 N ATOM 476 CA VAL A 28 -6.167 -3.778 -2.730 1.00 0.45 C ATOM 477 C VAL A 28 -6.923 -5.049 -2.336 1.00 0.52 C ATOM 478 O VAL A 28 -6.529 -6.150 -2.712 1.00 0.79 O ATOM 479 CB VAL A 28 -5.169 -3.354 -1.639 1.00 0.43 C ATOM 480 CG1 VAL A 28 -4.108 -4.436 -1.414 1.00 0.48 C ATOM 481 CG2 VAL A 28 -4.403 -2.096 -2.055 1.00 0.44 C ATOM 0 H VAL A 28 -7.086 -1.959 -2.284 1.00 0.44 H new ATOM 0 HA VAL A 28 -5.604 -3.995 -3.637 1.00 0.45 H new ATOM 0 HB VAL A 28 -5.757 -3.181 -0.738 1.00 0.43 H new ATOM 0 HG11 VAL A 28 -3.415 -4.111 -0.638 1.00 0.48 H new ATOM 0 HG12 VAL A 28 -4.592 -5.362 -1.103 1.00 0.48 H new ATOM 0 HG13 VAL A 28 -3.560 -4.607 -2.341 1.00 0.48 H new ATOM 0 HG21 VAL A 28 -3.704 -1.818 -1.266 1.00 0.44 H new ATOM 0 HG22 VAL A 28 -3.852 -2.293 -2.975 1.00 0.44 H new ATOM 0 HG23 VAL A 28 -5.106 -1.280 -2.221 1.00 0.44 H new ATOM 491 N GLY A 29 -7.990 -4.887 -1.552 1.00 0.43 N ATOM 492 CA GLY A 29 -8.747 -5.974 -0.959 1.00 0.52 C ATOM 493 C GLY A 29 -8.266 -6.233 0.467 1.00 0.48 C ATOM 494 O GLY A 29 -8.038 -7.379 0.844 1.00 0.55 O ATOM 0 H GLY A 29 -8.356 -3.967 -1.309 1.00 0.43 H new ATOM 0 HA2 GLY A 29 -9.809 -5.727 -0.954 1.00 0.52 H new ATOM 0 HA3 GLY A 29 -8.633 -6.877 -1.559 1.00 0.52 H new ATOM 498 N VAL A 30 -8.143 -5.170 1.269 1.00 0.40 N ATOM 499 CA VAL A 30 -7.912 -5.253 2.706 1.00 0.41 C ATOM 500 C VAL A 30 -8.812 -4.232 3.409 1.00 0.45 C ATOM 501 O VAL A 30 -9.451 -3.408 2.755 1.00 0.43 O ATOM 502 CB VAL A 30 -6.430 -5.035 3.064 1.00 0.38 C ATOM 503 CG1 VAL A 30 -5.440 -5.921 2.316 1.00 0.40 C ATOM 504 CG2 VAL A 30 -5.961 -3.596 2.853 1.00 0.41 C ATOM 0 H VAL A 30 -8.203 -4.211 0.926 1.00 0.40 H new ATOM 0 HA VAL A 30 -8.163 -6.257 3.048 1.00 0.41 H new ATOM 0 HB VAL A 30 -6.423 -5.304 4.120 1.00 0.38 H new ATOM 0 HG11 VAL A 30 -4.426 -5.688 2.641 1.00 0.40 H new ATOM 0 HG12 VAL A 30 -5.657 -6.968 2.527 1.00 0.40 H new ATOM 0 HG13 VAL A 30 -5.528 -5.741 1.245 1.00 0.40 H new ATOM 0 HG21 VAL A 30 -4.909 -3.513 3.124 1.00 0.41 H new ATOM 0 HG22 VAL A 30 -6.089 -3.322 1.806 1.00 0.41 H new ATOM 0 HG23 VAL A 30 -6.551 -2.926 3.478 1.00 0.41 H new ATOM 514 N SER A 31 -8.859 -4.258 4.743 1.00 0.54 N ATOM 515 CA SER A 31 -9.614 -3.286 5.514 1.00 0.53 C ATOM 516 C SER A 31 -8.840 -1.969 5.630 1.00 0.53 C ATOM 517 O SER A 31 -7.612 -1.937 5.544 1.00 0.60 O ATOM 518 CB SER A 31 -9.912 -3.877 6.895 1.00 0.57 C ATOM 519 OG SER A 31 -8.700 -4.248 7.527 1.00 0.68 O ATOM 0 H SER A 31 -8.375 -4.953 5.311 1.00 0.54 H new ATOM 0 HA SER A 31 -10.554 -3.065 5.008 1.00 0.53 H new ATOM 0 HB2 SER A 31 -10.444 -3.148 7.506 1.00 0.57 H new ATOM 0 HB3 SER A 31 -10.563 -4.746 6.797 1.00 0.57 H new ATOM 0 HG SER A 31 -8.894 -4.624 8.411 1.00 0.68 H new ATOM 525 N ASN A 32 -9.561 -0.882 5.910 1.00 0.55 N ATOM 526 CA ASN A 32 -8.965 0.374 6.352 1.00 0.64 C ATOM 527 C ASN A 32 -8.011 0.127 7.525 1.00 0.62 C ATOM 528 O ASN A 32 -6.932 0.707 7.579 1.00 0.68 O ATOM 529 CB ASN A 32 -10.058 1.383 6.741 1.00 0.74 C ATOM 530 CG ASN A 32 -10.895 0.918 7.934 1.00 1.72 C ATOM 531 OD1 ASN A 32 -11.153 -0.275 8.085 1.00 3.29 O ATOM 532 ND2 ASN A 32 -11.317 1.838 8.794 1.00 2.08 N ATOM 0 H ASN A 32 -10.578 -0.851 5.835 1.00 0.55 H new ATOM 0 HA ASN A 32 -8.392 0.796 5.526 1.00 0.64 H new ATOM 0 HB2 ASN A 32 -9.594 2.340 6.979 1.00 0.74 H new ATOM 0 HB3 ASN A 32 -10.713 1.550 5.886 1.00 0.74 H new ATOM 0 HD21 ASN A 32 -11.870 1.562 9.605 1.00 2.08 H new ATOM 0 HD22 ASN A 32 -11.088 2.820 8.643 1.00 2.08 H new ATOM 539 N VAL A 33 -8.397 -0.749 8.456 1.00 0.59 N ATOM 540 CA VAL A 33 -7.559 -1.152 9.575 1.00 0.63 C ATOM 541 C VAL A 33 -6.270 -1.809 9.074 1.00 0.58 C ATOM 542 O VAL A 33 -5.186 -1.473 9.543 1.00 0.69 O ATOM 543 CB VAL A 33 -8.352 -2.083 10.511 1.00 0.69 C ATOM 544 CG1 VAL A 33 -7.439 -2.753 11.547 1.00 0.77 C ATOM 545 CG2 VAL A 33 -9.449 -1.295 11.239 1.00 0.81 C ATOM 0 H VAL A 33 -9.312 -1.200 8.449 1.00 0.59 H new ATOM 0 HA VAL A 33 -7.269 -0.269 10.145 1.00 0.63 H new ATOM 0 HB VAL A 33 -8.802 -2.860 9.893 1.00 0.69 H new ATOM 0 HG11 VAL A 33 -8.033 -3.402 12.190 1.00 0.77 H new ATOM 0 HG12 VAL A 33 -6.681 -3.345 11.035 1.00 0.77 H new ATOM 0 HG13 VAL A 33 -6.954 -1.988 12.153 1.00 0.77 H new ATOM 0 HG21 VAL A 33 -10.002 -1.965 11.897 1.00 0.81 H new ATOM 0 HG22 VAL A 33 -8.995 -0.499 11.829 1.00 0.81 H new ATOM 0 HG23 VAL A 33 -10.131 -0.860 10.508 1.00 0.81 H new ATOM 555 N ALA A 34 -6.364 -2.762 8.145 1.00 0.49 N ATOM 556 CA ALA A 34 -5.178 -3.394 7.584 1.00 0.43 C ATOM 557 C ALA A 34 -4.249 -2.348 6.963 1.00 0.43 C ATOM 558 O ALA A 34 -3.063 -2.311 7.294 1.00 0.46 O ATOM 559 CB ALA A 34 -5.578 -4.460 6.571 1.00 0.41 C ATOM 0 H ALA A 34 -7.247 -3.109 7.769 1.00 0.49 H new ATOM 0 HA ALA A 34 -4.627 -3.884 8.387 1.00 0.43 H new ATOM 0 HB1 ALA A 34 -4.682 -4.925 6.159 1.00 0.41 H new ATOM 0 HB2 ALA A 34 -6.187 -5.219 7.062 1.00 0.41 H new ATOM 0 HB3 ALA A 34 -6.151 -4.000 5.766 1.00 0.41 H new ATOM 565 N ILE A 35 -4.785 -1.463 6.110 1.00 0.42 N ATOM 566 CA ILE A 35 -4.003 -0.320 5.640 1.00 0.51 C ATOM 567 C ILE A 35 -3.384 0.416 6.835 1.00 0.60 C ATOM 568 O ILE A 35 -2.187 0.670 6.838 1.00 0.67 O ATOM 569 CB ILE A 35 -4.809 0.650 4.748 1.00 0.52 C ATOM 570 CG1 ILE A 35 -5.486 -0.004 3.532 1.00 0.48 C ATOM 571 CG2 ILE A 35 -3.888 1.773 4.246 1.00 0.60 C ATOM 572 CD1 ILE A 35 -4.514 -0.682 2.564 1.00 0.50 C ATOM 0 H ILE A 35 -5.734 -1.517 5.741 1.00 0.42 H new ATOM 0 HA ILE A 35 -3.210 -0.716 5.005 1.00 0.51 H new ATOM 0 HB ILE A 35 -5.610 1.029 5.383 1.00 0.52 H new ATOM 0 HG12 ILE A 35 -6.205 -0.743 3.884 1.00 0.48 H new ATOM 0 HG13 ILE A 35 -6.049 0.756 2.991 1.00 0.48 H new ATOM 0 HG21 ILE A 35 -4.458 2.457 3.617 1.00 0.60 H new ATOM 0 HG22 ILE A 35 -3.481 2.318 5.098 1.00 0.60 H new ATOM 0 HG23 ILE A 35 -3.071 1.342 3.667 1.00 0.60 H new ATOM 0 HD11 ILE A 35 -5.071 -1.118 1.735 1.00 0.50 H new ATOM 0 HD12 ILE A 35 -3.809 0.056 2.180 1.00 0.50 H new ATOM 0 HD13 ILE A 35 -3.968 -1.467 3.087 1.00 0.50 H new ATOM 584 N SER A 36 -4.174 0.744 7.859 1.00 0.65 N ATOM 585 CA SER A 36 -3.709 1.465 9.040 1.00 0.77 C ATOM 586 C SER A 36 -2.560 0.746 9.758 1.00 0.80 C ATOM 587 O SER A 36 -1.683 1.403 10.319 1.00 1.09 O ATOM 588 CB SER A 36 -4.877 1.745 9.990 1.00 0.87 C ATOM 589 OG SER A 36 -4.471 2.649 11.001 1.00 1.27 O ATOM 0 H SER A 36 -5.167 0.512 7.889 1.00 0.65 H new ATOM 0 HA SER A 36 -3.303 2.417 8.699 1.00 0.77 H new ATOM 0 HB2 SER A 36 -5.717 2.161 9.434 1.00 0.87 H new ATOM 0 HB3 SER A 36 -5.222 0.814 10.440 1.00 0.87 H new ATOM 0 HG SER A 36 -5.223 2.825 11.604 1.00 1.27 H new ATOM 595 N GLN A 37 -2.560 -0.587 9.772 1.00 0.62 N ATOM 596 CA GLN A 37 -1.429 -1.346 10.284 1.00 0.61 C ATOM 597 C GLN A 37 -0.224 -1.138 9.366 1.00 0.55 C ATOM 598 O GLN A 37 0.857 -0.765 9.830 1.00 0.68 O ATOM 599 CB GLN A 37 -1.794 -2.829 10.413 1.00 0.68 C ATOM 600 CG GLN A 37 -2.770 -3.055 11.571 1.00 0.91 C ATOM 601 CD GLN A 37 -3.251 -4.499 11.599 1.00 1.43 C ATOM 602 OE1 GLN A 37 -2.640 -5.361 12.219 1.00 2.73 O ATOM 603 NE2 GLN A 37 -4.354 -4.781 10.915 1.00 2.80 N ATOM 0 H GLN A 37 -3.333 -1.160 9.433 1.00 0.62 H new ATOM 0 HA GLN A 37 -1.168 -0.990 11.281 1.00 0.61 H new ATOM 0 HB2 GLN A 37 -2.241 -3.180 9.483 1.00 0.68 H new ATOM 0 HB3 GLN A 37 -0.890 -3.417 10.574 1.00 0.68 H new ATOM 0 HG2 GLN A 37 -2.284 -2.811 12.515 1.00 0.91 H new ATOM 0 HG3 GLN A 37 -3.623 -2.385 11.469 1.00 0.91 H new ATOM 0 HE21 GLN A 37 -4.842 -4.043 10.408 1.00 2.80 H new ATOM 0 HE22 GLN A 37 -4.713 -5.736 10.897 1.00 2.80 H new ATOM 612 N TRP A 38 -0.418 -1.345 8.059 1.00 0.48 N ATOM 613 CA TRP A 38 0.625 -1.152 7.059 1.00 0.52 C ATOM 614 C TRP A 38 1.268 0.236 7.171 1.00 0.59 C ATOM 615 O TRP A 38 2.494 0.334 7.174 1.00 0.68 O ATOM 616 CB TRP A 38 0.091 -1.454 5.650 1.00 0.49 C ATOM 617 CG TRP A 38 -0.325 -2.864 5.367 1.00 0.47 C ATOM 618 CD1 TRP A 38 -0.092 -3.969 6.111 1.00 0.50 C ATOM 619 CD2 TRP A 38 -1.014 -3.332 4.182 1.00 0.44 C ATOM 620 NE1 TRP A 38 -0.542 -5.087 5.435 1.00 0.49 N ATOM 621 CE2 TRP A 38 -1.106 -4.750 4.222 1.00 0.45 C ATOM 622 CE3 TRP A 38 -1.554 -2.679 3.064 1.00 0.44 C ATOM 623 CZ2 TRP A 38 -1.672 -5.485 3.170 1.00 0.46 C ATOM 624 CZ3 TRP A 38 -2.099 -3.396 1.989 1.00 0.45 C ATOM 625 CH2 TRP A 38 -2.149 -4.801 2.036 1.00 0.47 C ATOM 0 H TRP A 38 -1.309 -1.652 7.669 1.00 0.48 H new ATOM 0 HA TRP A 38 1.424 -1.867 7.255 1.00 0.52 H new ATOM 0 HB2 TRP A 38 -0.765 -0.805 5.466 1.00 0.49 H new ATOM 0 HB3 TRP A 38 0.861 -1.177 4.930 1.00 0.49 H new ATOM 0 HD1 TRP A 38 0.375 -3.977 7.085 1.00 0.50 H new ATOM 0 HE1 TRP A 38 -0.467 -6.041 5.788 1.00 0.49 H new ATOM 0 HE3 TRP A 38 -1.550 -1.600 3.030 1.00 0.44 H new ATOM 0 HZ2 TRP A 38 -1.741 -6.561 3.229 1.00 0.46 H new ATOM 0 HZ3 TRP A 38 -2.480 -2.870 1.126 1.00 0.45 H new ATOM 0 HH2 TRP A 38 -2.553 -5.355 1.202 1.00 0.47 H new ATOM 636 N GLU A 39 0.465 1.295 7.335 1.00 0.69 N ATOM 637 CA GLU A 39 0.902 2.675 7.551 1.00 0.95 C ATOM 638 C GLU A 39 2.018 2.788 8.590 1.00 0.81 C ATOM 639 O GLU A 39 2.865 3.680 8.469 1.00 0.97 O ATOM 640 CB GLU A 39 -0.271 3.537 8.034 1.00 1.66 C ATOM 641 CG GLU A 39 -1.351 3.747 6.972 1.00 1.31 C ATOM 642 CD GLU A 39 -1.102 4.981 6.143 1.00 1.23 C ATOM 643 OE1 GLU A 39 0.013 5.100 5.591 1.00 2.59 O ATOM 644 OE2 GLU A 39 -2.059 5.763 5.962 1.00 1.91 O ATOM 0 H GLU A 39 -0.551 1.207 7.320 1.00 0.69 H new ATOM 0 HA GLU A 39 1.280 3.023 6.590 1.00 0.95 H new ATOM 0 HB2 GLU A 39 -0.720 3.068 8.910 1.00 1.66 H new ATOM 0 HB3 GLU A 39 0.109 4.508 8.352 1.00 1.66 H new ATOM 0 HG2 GLU A 39 -1.391 2.875 6.319 1.00 1.31 H new ATOM 0 HG3 GLU A 39 -2.324 3.827 7.457 1.00 1.31 H new ATOM 651 N ARG A 40 1.960 1.935 9.617 1.00 0.99 N ATOM 652 CA ARG A 40 2.842 1.915 10.774 1.00 1.27 C ATOM 653 C ARG A 40 3.788 0.702 10.733 1.00 1.52 C ATOM 654 O ARG A 40 4.603 0.519 11.633 1.00 2.15 O ATOM 655 CB ARG A 40 1.947 1.875 12.021 1.00 1.79 C ATOM 656 CG ARG A 40 1.144 3.174 12.186 1.00 1.61 C ATOM 657 CD ARG A 40 0.091 3.029 13.291 1.00 2.24 C ATOM 658 NE ARG A 40 -1.090 2.270 12.835 1.00 2.84 N ATOM 659 CZ ARG A 40 -2.062 1.803 13.637 1.00 3.83 C ATOM 660 NH1 ARG A 40 -1.835 1.622 14.939 1.00 4.34 N ATOM 661 NH2 ARG A 40 -3.279 1.555 13.141 1.00 5.11 N ATOM 0 H ARG A 40 1.254 1.200 9.660 1.00 0.99 H new ATOM 0 HA ARG A 40 3.477 2.801 10.785 1.00 1.27 H new ATOM 0 HB2 ARG A 40 1.262 1.030 11.950 1.00 1.79 H new ATOM 0 HB3 ARG A 40 2.563 1.713 12.906 1.00 1.79 H new ATOM 0 HG2 ARG A 40 1.819 3.995 12.427 1.00 1.61 H new ATOM 0 HG3 ARG A 40 0.657 3.427 11.244 1.00 1.61 H new ATOM 0 HD2 ARG A 40 0.535 2.527 14.151 1.00 2.24 H new ATOM 0 HD3 ARG A 40 -0.221 4.018 13.626 1.00 2.24 H new ATOM 0 HE ARG A 40 -1.175 2.086 11.835 1.00 2.84 H new ATOM 0 HH11 ARG A 40 -0.919 1.838 15.332 1.00 4.34 H new ATOM 0 HH12 ARG A 40 -2.578 1.267 15.542 1.00 4.34 H new ATOM 0 HH21 ARG A 40 -3.470 1.720 12.153 1.00 5.11 H new ATOM 0 HH22 ARG A 40 -4.016 1.201 13.751 1.00 5.11 H new ATOM 675 N SER A 41 3.692 -0.127 9.689 1.00 1.44 N ATOM 676 CA SER A 41 4.318 -1.435 9.548 1.00 2.10 C ATOM 677 C SER A 41 4.002 -2.401 10.696 1.00 1.57 C ATOM 678 O SER A 41 4.817 -3.271 11.006 1.00 2.08 O ATOM 679 CB SER A 41 5.817 -1.337 9.274 1.00 3.26 C ATOM 680 OG SER A 41 6.546 -1.005 10.445 1.00 3.96 O ATOM 0 H SER A 41 3.137 0.119 8.869 1.00 1.44 H new ATOM 0 HA SER A 41 3.859 -1.876 8.663 1.00 2.10 H new ATOM 0 HB2 SER A 41 6.177 -2.287 8.879 1.00 3.26 H new ATOM 0 HB3 SER A 41 5.998 -0.584 8.507 1.00 3.26 H new ATOM 0 HG SER A 41 5.995 -0.436 11.023 1.00 3.96 H new ATOM 686 N GLU A 42 2.833 -2.262 11.328 1.00 0.96 N ATOM 687 CA GLU A 42 2.428 -3.160 12.407 1.00 1.08 C ATOM 688 C GLU A 42 2.232 -4.569 11.846 1.00 1.17 C ATOM 689 O GLU A 42 2.600 -5.559 12.475 1.00 1.61 O ATOM 690 CB GLU A 42 1.163 -2.620 13.079 1.00 1.46 C ATOM 691 CG GLU A 42 1.494 -1.341 13.862 1.00 1.88 C ATOM 692 CD GLU A 42 0.259 -0.587 14.327 1.00 2.17 C ATOM 693 OE1 GLU A 42 -0.844 -0.869 13.811 1.00 2.53 O ATOM 694 OE2 GLU A 42 0.424 0.322 15.170 1.00 2.99 O ATOM 0 H GLU A 42 2.152 -1.535 11.109 1.00 0.96 H new ATOM 0 HA GLU A 42 3.204 -3.213 13.171 1.00 1.08 H new ATOM 0 HB2 GLU A 42 0.402 -2.410 12.327 1.00 1.46 H new ATOM 0 HB3 GLU A 42 0.748 -3.371 13.751 1.00 1.46 H new ATOM 0 HG2 GLU A 42 2.101 -1.601 14.729 1.00 1.88 H new ATOM 0 HG3 GLU A 42 2.098 -0.685 13.235 1.00 1.88 H new ATOM 701 N THR A 43 1.703 -4.638 10.627 1.00 1.00 N ATOM 702 CA THR A 43 1.890 -5.751 9.719 1.00 0.97 C ATOM 703 C THR A 43 2.555 -5.162 8.473 1.00 0.83 C ATOM 704 O THR A 43 2.558 -3.941 8.304 1.00 0.78 O ATOM 705 CB THR A 43 0.536 -6.411 9.419 1.00 1.05 C ATOM 706 OG1 THR A 43 -0.401 -5.446 8.985 1.00 1.04 O ATOM 707 CG2 THR A 43 -0.013 -7.099 10.673 1.00 1.31 C ATOM 0 H THR A 43 1.118 -3.898 10.239 1.00 1.00 H new ATOM 0 HA THR A 43 2.517 -6.539 10.136 1.00 0.97 H new ATOM 0 HB THR A 43 0.692 -7.149 8.632 1.00 1.05 H new ATOM 0 HG1 THR A 43 -1.258 -5.883 8.797 1.00 1.04 H new ATOM 0 HG21 THR A 43 -0.973 -7.562 10.443 1.00 1.31 H new ATOM 0 HG22 THR A 43 0.689 -7.864 11.005 1.00 1.31 H new ATOM 0 HG23 THR A 43 -0.146 -6.361 11.464 1.00 1.31 H new ATOM 715 N GLU A 44 3.116 -6.011 7.610 1.00 0.89 N ATOM 716 CA GLU A 44 3.686 -5.622 6.328 1.00 0.88 C ATOM 717 C GLU A 44 3.026 -6.502 5.260 1.00 0.73 C ATOM 718 O GLU A 44 2.726 -7.662 5.544 1.00 0.92 O ATOM 719 CB GLU A 44 5.215 -5.762 6.375 1.00 1.33 C ATOM 720 CG GLU A 44 5.806 -4.650 7.260 1.00 2.50 C ATOM 721 CD GLU A 44 7.329 -4.643 7.296 1.00 3.24 C ATOM 722 OE1 GLU A 44 7.936 -5.517 6.645 1.00 3.72 O ATOM 723 OE2 GLU A 44 7.863 -3.752 7.996 1.00 4.23 O ATOM 0 H GLU A 44 3.186 -7.012 7.792 1.00 0.89 H new ATOM 0 HA GLU A 44 3.492 -4.577 6.087 1.00 0.88 H new ATOM 0 HB2 GLU A 44 5.489 -6.740 6.770 1.00 1.33 H new ATOM 0 HB3 GLU A 44 5.628 -5.698 5.368 1.00 1.33 H new ATOM 0 HG2 GLU A 44 5.455 -3.684 6.897 1.00 2.50 H new ATOM 0 HG3 GLU A 44 5.428 -4.766 8.276 1.00 2.50 H new ATOM 730 N PRO A 45 2.731 -5.961 4.069 1.00 0.58 N ATOM 731 CA PRO A 45 2.047 -6.686 3.010 1.00 0.53 C ATOM 732 C PRO A 45 2.928 -7.806 2.458 1.00 0.57 C ATOM 733 O PRO A 45 4.097 -7.585 2.148 1.00 0.81 O ATOM 734 CB PRO A 45 1.770 -5.647 1.924 1.00 0.56 C ATOM 735 CG PRO A 45 2.892 -4.628 2.129 1.00 0.61 C ATOM 736 CD PRO A 45 3.033 -4.606 3.645 1.00 0.63 C ATOM 0 HA PRO A 45 1.133 -7.156 3.373 1.00 0.53 H new ATOM 0 HB2 PRO A 45 1.801 -6.087 0.927 1.00 0.56 H new ATOM 0 HB3 PRO A 45 0.786 -5.193 2.041 1.00 0.56 H new ATOM 0 HG2 PRO A 45 3.816 -4.935 1.639 1.00 0.61 H new ATOM 0 HG3 PRO A 45 2.630 -3.648 1.730 1.00 0.61 H new ATOM 0 HD2 PRO A 45 4.040 -4.314 3.944 1.00 0.63 H new ATOM 0 HD3 PRO A 45 2.346 -3.889 4.095 1.00 0.63 H new ATOM 744 N ASN A 46 2.350 -8.996 2.295 1.00 0.50 N ATOM 745 CA ASN A 46 2.999 -10.147 1.676 1.00 0.54 C ATOM 746 C ASN A 46 2.649 -10.237 0.198 1.00 0.53 C ATOM 747 O ASN A 46 1.727 -9.569 -0.256 1.00 0.51 O ATOM 748 CB ASN A 46 2.557 -11.428 2.389 1.00 0.65 C ATOM 749 CG ASN A 46 1.041 -11.593 2.293 1.00 0.95 C ATOM 750 OD1 ASN A 46 0.303 -10.922 3.010 1.00 1.81 O ATOM 751 ND2 ASN A 46 0.568 -12.432 1.383 1.00 1.47 N ATOM 0 H ASN A 46 1.395 -9.189 2.597 1.00 0.50 H new ATOM 0 HA ASN A 46 4.079 -10.027 1.767 1.00 0.54 H new ATOM 0 HB2 ASN A 46 3.052 -12.290 1.942 1.00 0.65 H new ATOM 0 HB3 ASN A 46 2.860 -11.393 3.435 1.00 0.65 H new ATOM 0 HD21 ASN A 46 -0.439 -12.537 1.260 1.00 1.47 H new ATOM 0 HD22 ASN A 46 1.211 -12.973 0.805 1.00 1.47 H new ATOM 758 N GLY A 47 3.404 -11.065 -0.531 1.00 0.57 N ATOM 759 CA GLY A 47 3.447 -11.177 -1.986 1.00 0.56 C ATOM 760 C GLY A 47 2.190 -10.689 -2.703 1.00 0.51 C ATOM 761 O GLY A 47 2.204 -9.639 -3.341 1.00 0.48 O ATOM 0 H GLY A 47 4.046 -11.720 -0.084 1.00 0.57 H new ATOM 0 HA2 GLY A 47 4.302 -10.610 -2.355 1.00 0.56 H new ATOM 0 HA3 GLY A 47 3.618 -12.220 -2.251 1.00 0.56 H new ATOM 765 N GLU A 48 1.101 -11.446 -2.601 1.00 0.56 N ATOM 766 CA GLU A 48 -0.147 -11.162 -3.303 1.00 0.57 C ATOM 767 C GLU A 48 -0.649 -9.757 -2.959 1.00 0.50 C ATOM 768 O GLU A 48 -1.040 -8.986 -3.833 1.00 0.53 O ATOM 769 CB GLU A 48 -1.241 -12.204 -2.990 1.00 0.74 C ATOM 770 CG GLU A 48 -0.738 -13.605 -2.609 1.00 1.81 C ATOM 771 CD GLU A 48 -0.297 -13.642 -1.154 1.00 3.02 C ATOM 772 OE1 GLU A 48 -1.187 -13.568 -0.279 1.00 3.83 O ATOM 773 OE2 GLU A 48 0.939 -13.594 -0.941 1.00 3.86 O ATOM 0 H GLU A 48 1.060 -12.284 -2.021 1.00 0.56 H new ATOM 0 HA GLU A 48 0.067 -11.218 -4.370 1.00 0.57 H new ATOM 0 HB2 GLU A 48 -1.855 -11.824 -2.174 1.00 0.74 H new ATOM 0 HB3 GLU A 48 -1.890 -12.296 -3.861 1.00 0.74 H new ATOM 0 HG2 GLU A 48 -1.528 -14.337 -2.773 1.00 1.81 H new ATOM 0 HG3 GLU A 48 0.095 -13.885 -3.254 1.00 1.81 H new ATOM 780 N ASN A 49 -0.634 -9.428 -1.666 1.00 0.47 N ATOM 781 CA ASN A 49 -1.108 -8.145 -1.163 1.00 0.43 C ATOM 782 C ASN A 49 -0.177 -7.020 -1.597 1.00 0.42 C ATOM 783 O ASN A 49 -0.640 -5.929 -1.909 1.00 0.53 O ATOM 784 CB ASN A 49 -1.238 -8.175 0.368 1.00 0.49 C ATOM 785 CG ASN A 49 -2.598 -8.686 0.832 1.00 0.89 C ATOM 786 OD1 ASN A 49 -3.248 -8.060 1.662 1.00 1.74 O ATOM 787 ND2 ASN A 49 -3.048 -9.816 0.301 1.00 0.71 N ATOM 0 H ASN A 49 -0.289 -10.052 -0.936 1.00 0.47 H new ATOM 0 HA ASN A 49 -2.095 -7.958 -1.587 1.00 0.43 H new ATOM 0 HB2 ASN A 49 -0.455 -8.810 0.783 1.00 0.49 H new ATOM 0 HB3 ASN A 49 -1.077 -7.172 0.762 1.00 0.49 H new ATOM 0 HD21 ASN A 49 -3.957 -10.185 0.581 1.00 0.71 H new ATOM 0 HD22 ASN A 49 -2.485 -10.316 -0.388 1.00 0.71 H new ATOM 794 N LEU A 50 1.129 -7.273 -1.627 1.00 0.39 N ATOM 795 CA LEU A 50 2.134 -6.334 -2.092 1.00 0.41 C ATOM 796 C LEU A 50 1.909 -6.054 -3.581 1.00 0.41 C ATOM 797 O LEU A 50 1.902 -4.901 -4.010 1.00 0.42 O ATOM 798 CB LEU A 50 3.523 -6.922 -1.785 1.00 0.47 C ATOM 799 CG LEU A 50 4.682 -5.987 -2.168 1.00 0.47 C ATOM 800 CD1 LEU A 50 4.559 -4.599 -1.532 1.00 1.72 C ATOM 801 CD2 LEU A 50 5.999 -6.625 -1.718 1.00 1.59 C ATOM 0 H LEU A 50 1.523 -8.162 -1.319 1.00 0.39 H new ATOM 0 HA LEU A 50 2.062 -5.375 -1.579 1.00 0.41 H new ATOM 0 HB2 LEU A 50 3.586 -7.149 -0.721 1.00 0.47 H new ATOM 0 HB3 LEU A 50 3.636 -7.865 -2.319 1.00 0.47 H new ATOM 0 HG LEU A 50 4.653 -5.853 -3.249 1.00 0.47 H new ATOM 0 HD11 LEU A 50 5.404 -3.983 -1.838 1.00 1.72 H new ATOM 0 HD12 LEU A 50 3.631 -4.130 -1.859 1.00 1.72 H new ATOM 0 HD13 LEU A 50 4.554 -4.695 -0.446 1.00 1.72 H new ATOM 0 HD21 LEU A 50 6.830 -5.971 -1.984 1.00 1.59 H new ATOM 0 HD22 LEU A 50 5.983 -6.770 -0.638 1.00 1.59 H new ATOM 0 HD23 LEU A 50 6.124 -7.589 -2.211 1.00 1.59 H new ATOM 813 N LEU A 51 1.672 -7.097 -4.379 1.00 0.42 N ATOM 814 CA LEU A 51 1.294 -6.940 -5.776 1.00 0.47 C ATOM 815 C LEU A 51 -0.002 -6.131 -5.883 1.00 0.43 C ATOM 816 O LEU A 51 -0.059 -5.176 -6.653 1.00 0.51 O ATOM 817 CB LEU A 51 1.175 -8.303 -6.477 1.00 0.55 C ATOM 818 CG LEU A 51 2.477 -8.725 -7.181 1.00 0.76 C ATOM 819 CD1 LEU A 51 3.632 -8.983 -6.207 1.00 2.35 C ATOM 820 CD2 LEU A 51 2.224 -9.995 -8.001 1.00 1.58 C ATOM 0 H LEU A 51 1.737 -8.068 -4.073 1.00 0.42 H new ATOM 0 HA LEU A 51 2.081 -6.388 -6.290 1.00 0.47 H new ATOM 0 HB2 LEU A 51 0.901 -9.061 -5.744 1.00 0.55 H new ATOM 0 HB3 LEU A 51 0.368 -8.261 -7.209 1.00 0.55 H new ATOM 0 HG LEU A 51 2.773 -7.895 -7.822 1.00 0.76 H new ATOM 0 HD11 LEU A 51 4.521 -9.277 -6.766 1.00 2.35 H new ATOM 0 HD12 LEU A 51 3.842 -8.074 -5.643 1.00 2.35 H new ATOM 0 HD13 LEU A 51 3.356 -9.782 -5.519 1.00 2.35 H new ATOM 0 HD21 LEU A 51 3.145 -10.295 -8.500 1.00 1.58 H new ATOM 0 HD22 LEU A 51 1.892 -10.795 -7.339 1.00 1.58 H new ATOM 0 HD23 LEU A 51 1.454 -9.799 -8.747 1.00 1.58 H new ATOM 832 N ALA A 52 -1.041 -6.480 -5.120 1.00 0.37 N ATOM 833 CA ALA A 52 -2.310 -5.761 -5.164 1.00 0.39 C ATOM 834 C ALA A 52 -2.134 -4.288 -4.775 1.00 0.35 C ATOM 835 O ALA A 52 -2.691 -3.407 -5.424 1.00 0.40 O ATOM 836 CB ALA A 52 -3.340 -6.487 -4.297 1.00 0.46 C ATOM 0 H ALA A 52 -1.025 -7.260 -4.463 1.00 0.37 H new ATOM 0 HA ALA A 52 -2.684 -5.753 -6.188 1.00 0.39 H new ATOM 0 HB1 ALA A 52 -4.288 -5.949 -4.330 1.00 0.46 H new ATOM 0 HB2 ALA A 52 -3.484 -7.500 -4.674 1.00 0.46 H new ATOM 0 HB3 ALA A 52 -2.984 -6.530 -3.268 1.00 0.46 H new ATOM 842 N LEU A 53 -1.322 -4.007 -3.755 1.00 0.33 N ATOM 843 CA LEU A 53 -0.878 -2.664 -3.402 1.00 0.34 C ATOM 844 C LEU A 53 -0.273 -1.984 -4.624 1.00 0.32 C ATOM 845 O LEU A 53 -0.682 -0.886 -4.997 1.00 0.38 O ATOM 846 CB LEU A 53 0.147 -2.742 -2.261 1.00 0.35 C ATOM 847 CG LEU A 53 -0.441 -2.552 -0.868 1.00 0.50 C ATOM 848 CD1 LEU A 53 0.650 -2.961 0.121 1.00 1.32 C ATOM 849 CD2 LEU A 53 -0.820 -1.086 -0.618 1.00 1.87 C ATOM 0 H LEU A 53 -0.947 -4.727 -3.138 1.00 0.33 H new ATOM 0 HA LEU A 53 -1.730 -2.074 -3.064 1.00 0.34 H new ATOM 0 HB2 LEU A 53 0.644 -3.711 -2.302 1.00 0.35 H new ATOM 0 HB3 LEU A 53 0.912 -1.983 -2.425 1.00 0.35 H new ATOM 0 HG LEU A 53 -1.346 -3.149 -0.758 1.00 0.50 H new ATOM 0 HD11 LEU A 53 0.280 -2.844 1.140 1.00 1.32 H new ATOM 0 HD12 LEU A 53 0.923 -4.003 -0.048 1.00 1.32 H new ATOM 0 HD13 LEU A 53 1.526 -2.329 -0.022 1.00 1.32 H new ATOM 0 HD21 LEU A 53 -1.236 -0.984 0.384 1.00 1.87 H new ATOM 0 HD22 LEU A 53 0.068 -0.460 -0.708 1.00 1.87 H new ATOM 0 HD23 LEU A 53 -1.561 -0.771 -1.353 1.00 1.87 H new ATOM 861 N SER A 54 0.699 -2.641 -5.255 1.00 0.30 N ATOM 862 CA SER A 54 1.380 -2.098 -6.419 1.00 0.36 C ATOM 863 C SER A 54 0.392 -1.774 -7.540 1.00 0.36 C ATOM 864 O SER A 54 0.462 -0.705 -8.142 1.00 0.44 O ATOM 865 CB SER A 54 2.465 -3.065 -6.889 1.00 0.44 C ATOM 866 OG SER A 54 3.316 -3.383 -5.811 1.00 1.46 O ATOM 0 H SER A 54 1.033 -3.562 -4.971 1.00 0.30 H new ATOM 0 HA SER A 54 1.857 -1.160 -6.135 1.00 0.36 H new ATOM 0 HB2 SER A 54 2.010 -3.972 -7.286 1.00 0.44 H new ATOM 0 HB3 SER A 54 3.040 -2.616 -7.699 1.00 0.44 H new ATOM 0 HG SER A 54 2.864 -4.014 -5.213 1.00 1.46 H new ATOM 872 N LYS A 55 -0.555 -2.679 -7.804 1.00 0.35 N ATOM 873 CA LYS A 55 -1.631 -2.419 -8.746 1.00 0.40 C ATOM 874 C LYS A 55 -2.408 -1.175 -8.311 1.00 0.39 C ATOM 875 O LYS A 55 -2.557 -0.248 -9.104 1.00 0.48 O ATOM 876 CB LYS A 55 -2.551 -3.641 -8.889 1.00 0.61 C ATOM 877 CG LYS A 55 -1.863 -4.871 -9.501 1.00 1.45 C ATOM 878 CD LYS A 55 -1.555 -4.691 -10.995 1.00 2.84 C ATOM 879 CE LYS A 55 -1.016 -6.003 -11.585 1.00 4.26 C ATOM 880 NZ LYS A 55 -0.719 -5.887 -13.028 1.00 5.83 N ATOM 0 H LYS A 55 -0.592 -3.602 -7.372 1.00 0.35 H new ATOM 0 HA LYS A 55 -1.201 -2.230 -9.730 1.00 0.40 H new ATOM 0 HB2 LYS A 55 -2.941 -3.907 -7.906 1.00 0.61 H new ATOM 0 HB3 LYS A 55 -3.406 -3.369 -9.509 1.00 0.61 H new ATOM 0 HG2 LYS A 55 -0.936 -5.069 -8.964 1.00 1.45 H new ATOM 0 HG3 LYS A 55 -2.502 -5.744 -9.368 1.00 1.45 H new ATOM 0 HD2 LYS A 55 -2.457 -4.388 -11.526 1.00 2.84 H new ATOM 0 HD3 LYS A 55 -0.823 -3.895 -11.130 1.00 2.84 H new ATOM 0 HE2 LYS A 55 -0.111 -6.294 -11.052 1.00 4.26 H new ATOM 0 HE3 LYS A 55 -1.747 -6.797 -11.429 1.00 4.26 H new ATOM 0 HZ1 LYS A 55 -0.358 -6.796 -13.382 1.00 5.83 H new ATOM 0 HZ2 LYS A 55 -1.587 -5.635 -13.542 1.00 5.83 H new ATOM 0 HZ3 LYS A 55 -0.002 -5.148 -13.177 1.00 5.83 H new ATOM 894 N ALA A 56 -2.876 -1.123 -7.058 1.00 0.40 N ATOM 895 CA ALA A 56 -3.645 0.019 -6.575 1.00 0.49 C ATOM 896 C ALA A 56 -2.927 1.352 -6.763 1.00 0.55 C ATOM 897 O ALA A 56 -3.501 2.342 -7.213 1.00 0.70 O ATOM 898 CB ALA A 56 -4.101 -0.207 -5.136 1.00 0.60 C ATOM 0 H ALA A 56 -2.734 -1.858 -6.366 1.00 0.40 H new ATOM 0 HA ALA A 56 -4.536 0.092 -7.198 1.00 0.49 H new ATOM 0 HB1 ALA A 56 -4.673 0.656 -4.796 1.00 0.60 H new ATOM 0 HB2 ALA A 56 -4.727 -1.098 -5.088 1.00 0.60 H new ATOM 0 HB3 ALA A 56 -3.230 -0.341 -4.495 1.00 0.60 H new ATOM 904 N LEU A 57 -1.647 1.345 -6.431 1.00 0.51 N ATOM 905 CA LEU A 57 -0.745 2.477 -6.570 1.00 0.61 C ATOM 906 C LEU A 57 -0.205 2.645 -7.997 1.00 0.64 C ATOM 907 O LEU A 57 0.580 3.565 -8.234 1.00 0.83 O ATOM 908 CB LEU A 57 0.394 2.376 -5.547 1.00 0.71 C ATOM 909 CG LEU A 57 -0.030 2.876 -4.157 1.00 1.17 C ATOM 910 CD1 LEU A 57 -0.892 1.888 -3.370 1.00 1.75 C ATOM 911 CD2 LEU A 57 1.225 3.126 -3.337 1.00 2.29 C ATOM 0 H LEU A 57 -1.190 0.520 -6.043 1.00 0.51 H new ATOM 0 HA LEU A 57 -1.325 3.377 -6.365 1.00 0.61 H new ATOM 0 HB2 LEU A 57 0.724 1.340 -5.474 1.00 0.71 H new ATOM 0 HB3 LEU A 57 1.247 2.958 -5.896 1.00 0.71 H new ATOM 0 HG LEU A 57 -0.628 3.772 -4.323 1.00 1.17 H new ATOM 0 HD11 LEU A 57 -1.147 2.319 -2.402 1.00 1.75 H new ATOM 0 HD12 LEU A 57 -1.806 1.679 -3.926 1.00 1.75 H new ATOM 0 HD13 LEU A 57 -0.338 0.961 -3.220 1.00 1.75 H new ATOM 0 HD21 LEU A 57 0.947 3.482 -2.345 1.00 2.29 H new ATOM 0 HD22 LEU A 57 1.790 2.198 -3.244 1.00 2.29 H new ATOM 0 HD23 LEU A 57 1.840 3.877 -3.833 1.00 2.29 H new ATOM 923 N GLN A 58 -0.626 1.812 -8.954 1.00 0.60 N ATOM 924 CA GLN A 58 -0.277 1.923 -10.364 1.00 0.75 C ATOM 925 C GLN A 58 1.242 1.852 -10.562 1.00 0.86 C ATOM 926 O GLN A 58 1.848 2.765 -11.131 1.00 1.07 O ATOM 927 CB GLN A 58 -0.893 3.200 -10.963 1.00 0.87 C ATOM 928 CG GLN A 58 -2.410 3.271 -10.730 1.00 0.91 C ATOM 929 CD GLN A 58 -3.019 4.561 -11.273 1.00 1.68 C ATOM 930 OE1 GLN A 58 -2.314 5.502 -11.622 1.00 2.83 O ATOM 931 NE2 GLN A 58 -4.345 4.622 -11.342 1.00 2.62 N ATOM 0 H GLN A 58 -1.237 1.020 -8.757 1.00 0.60 H new ATOM 0 HA GLN A 58 -0.698 1.074 -10.903 1.00 0.75 H new ATOM 0 HB2 GLN A 58 -0.417 4.075 -10.520 1.00 0.87 H new ATOM 0 HB3 GLN A 58 -0.689 3.234 -12.033 1.00 0.87 H new ATOM 0 HG2 GLN A 58 -2.889 2.416 -11.208 1.00 0.91 H new ATOM 0 HG3 GLN A 58 -2.615 3.196 -9.662 1.00 0.91 H new ATOM 0 HE21 GLN A 58 -4.908 3.825 -11.045 1.00 2.62 H new ATOM 0 HE22 GLN A 58 -4.799 5.466 -11.692 1.00 2.62 H new ATOM 940 N CYS A 59 1.874 0.787 -10.066 1.00 0.76 N ATOM 941 CA CYS A 59 3.320 0.612 -10.121 1.00 0.78 C ATOM 942 C CYS A 59 3.693 -0.869 -10.144 1.00 0.77 C ATOM 943 O CYS A 59 2.851 -1.744 -9.948 1.00 0.74 O ATOM 944 CB CYS A 59 3.977 1.322 -8.929 1.00 0.82 C ATOM 945 SG CYS A 59 3.811 0.337 -7.421 1.00 0.91 S ATOM 0 H CYS A 59 1.388 0.015 -9.610 1.00 0.76 H new ATOM 0 HA CYS A 59 3.689 1.059 -11.044 1.00 0.78 H new ATOM 0 HB2 CYS A 59 5.032 1.496 -9.140 1.00 0.82 H new ATOM 0 HB3 CYS A 59 3.516 2.299 -8.783 1.00 0.82 H new ATOM 0 HG CYS A 59 4.709 -0.603 -7.416 1.00 0.91 H new ATOM 951 N SER A 60 4.977 -1.143 -10.381 1.00 0.83 N ATOM 952 CA SER A 60 5.585 -2.458 -10.300 1.00 0.77 C ATOM 953 C SER A 60 5.954 -2.754 -8.840 1.00 0.64 C ATOM 954 O SER A 60 6.313 -1.819 -8.121 1.00 0.78 O ATOM 955 CB SER A 60 6.831 -2.410 -11.192 1.00 0.90 C ATOM 956 OG SER A 60 7.506 -1.180 -10.980 1.00 1.04 O ATOM 0 H SER A 60 5.644 -0.418 -10.646 1.00 0.83 H new ATOM 0 HA SER A 60 4.912 -3.248 -10.633 1.00 0.77 H new ATOM 0 HB2 SER A 60 7.491 -3.246 -10.961 1.00 0.90 H new ATOM 0 HB3 SER A 60 6.547 -2.508 -12.240 1.00 0.90 H new ATOM 0 HG SER A 60 8.305 -1.143 -11.546 1.00 1.04 H new ATOM 962 N PRO A 61 5.910 -4.022 -8.393 1.00 0.53 N ATOM 963 CA PRO A 61 6.235 -4.397 -7.021 1.00 0.50 C ATOM 964 C PRO A 61 7.600 -3.868 -6.597 1.00 0.59 C ATOM 965 O PRO A 61 7.760 -3.416 -5.465 1.00 0.64 O ATOM 966 CB PRO A 61 6.128 -5.923 -6.957 1.00 0.56 C ATOM 967 CG PRO A 61 6.274 -6.365 -8.413 1.00 0.60 C ATOM 968 CD PRO A 61 5.645 -5.208 -9.191 1.00 0.59 C ATOM 0 HA PRO A 61 5.543 -3.947 -6.309 1.00 0.50 H new ATOM 0 HB2 PRO A 61 6.909 -6.352 -6.329 1.00 0.56 H new ATOM 0 HB3 PRO A 61 5.173 -6.239 -6.538 1.00 0.56 H new ATOM 0 HG2 PRO A 61 7.319 -6.514 -8.686 1.00 0.60 H new ATOM 0 HG3 PRO A 61 5.758 -7.306 -8.602 1.00 0.60 H new ATOM 0 HD2 PRO A 61 6.082 -5.119 -10.186 1.00 0.59 H new ATOM 0 HD3 PRO A 61 4.574 -5.360 -9.326 1.00 0.59 H new ATOM 976 N ASP A 62 8.554 -3.864 -7.532 1.00 0.72 N ATOM 977 CA ASP A 62 9.864 -3.249 -7.396 1.00 1.02 C ATOM 978 C ASP A 62 9.834 -1.917 -6.629 1.00 1.01 C ATOM 979 O ASP A 62 10.665 -1.686 -5.752 1.00 1.16 O ATOM 980 CB ASP A 62 10.466 -3.070 -8.791 1.00 1.32 C ATOM 981 CG ASP A 62 11.834 -2.423 -8.691 1.00 2.21 C ATOM 982 OD1 ASP A 62 12.589 -2.757 -7.753 1.00 3.25 O ATOM 983 OD2 ASP A 62 12.123 -1.506 -9.489 1.00 3.30 O ATOM 0 H ASP A 62 8.423 -4.310 -8.440 1.00 0.72 H new ATOM 0 HA ASP A 62 10.488 -3.912 -6.797 1.00 1.02 H new ATOM 0 HB2 ASP A 62 10.548 -4.037 -9.287 1.00 1.32 H new ATOM 0 HB3 ASP A 62 9.808 -2.453 -9.403 1.00 1.32 H new ATOM 988 N TYR A 63 8.860 -1.047 -6.922 1.00 0.96 N ATOM 989 CA TYR A 63 8.721 0.236 -6.237 1.00 1.02 C ATOM 990 C TYR A 63 8.655 0.059 -4.729 1.00 0.92 C ATOM 991 O TYR A 63 9.267 0.829 -3.997 1.00 1.09 O ATOM 992 CB TYR A 63 7.486 0.989 -6.774 1.00 1.11 C ATOM 993 CG TYR A 63 7.113 2.266 -6.032 1.00 1.26 C ATOM 994 CD1 TYR A 63 7.974 3.373 -6.057 1.00 1.67 C ATOM 995 CD2 TYR A 63 5.938 2.340 -5.261 1.00 2.69 C ATOM 996 CE1 TYR A 63 7.772 4.448 -5.171 1.00 1.73 C ATOM 997 CE2 TYR A 63 5.772 3.370 -4.322 1.00 2.93 C ATOM 998 CZ TYR A 63 6.726 4.396 -4.237 1.00 1.81 C ATOM 999 OH TYR A 63 6.580 5.387 -3.315 1.00 2.26 O ATOM 0 H TYR A 63 8.152 -1.214 -7.637 1.00 0.96 H new ATOM 0 HA TYR A 63 9.607 0.836 -6.445 1.00 1.02 H new ATOM 0 HB2 TYR A 63 7.662 1.238 -7.820 1.00 1.11 H new ATOM 0 HB3 TYR A 63 6.632 0.313 -6.747 1.00 1.11 H new ATOM 0 HD1 TYR A 63 8.795 3.401 -6.758 1.00 1.67 H new ATOM 0 HD2 TYR A 63 5.161 1.601 -5.392 1.00 2.69 H new ATOM 0 HE1 TYR A 63 8.420 5.311 -5.210 1.00 1.73 H new ATOM 0 HE2 TYR A 63 4.913 3.373 -3.667 1.00 2.93 H new ATOM 0 HH TYR A 63 6.009 5.072 -2.583 1.00 2.26 H new ATOM 1009 N LEU A 64 7.909 -0.929 -4.250 1.00 0.76 N ATOM 1010 CA LEU A 64 7.678 -1.123 -2.829 1.00 0.85 C ATOM 1011 C LEU A 64 8.665 -2.122 -2.247 1.00 0.99 C ATOM 1012 O LEU A 64 9.020 -2.004 -1.075 1.00 1.22 O ATOM 1013 CB LEU A 64 6.214 -1.493 -2.612 1.00 0.92 C ATOM 1014 CG LEU A 64 5.367 -0.287 -3.046 1.00 0.91 C ATOM 1015 CD1 LEU A 64 3.994 -0.749 -3.542 1.00 1.23 C ATOM 1016 CD2 LEU A 64 5.196 0.743 -1.928 1.00 1.10 C ATOM 0 H LEU A 64 7.446 -1.620 -4.841 1.00 0.76 H new ATOM 0 HA LEU A 64 7.861 -0.198 -2.282 1.00 0.85 H new ATOM 0 HB2 LEU A 64 5.951 -2.376 -3.194 1.00 0.92 H new ATOM 0 HB3 LEU A 64 6.030 -1.735 -1.565 1.00 0.92 H new ATOM 0 HG LEU A 64 5.906 0.200 -3.859 1.00 0.91 H new ATOM 0 HD11 LEU A 64 3.406 0.117 -3.846 1.00 1.23 H new ATOM 0 HD12 LEU A 64 4.121 -1.418 -4.393 1.00 1.23 H new ATOM 0 HD13 LEU A 64 3.476 -1.276 -2.741 1.00 1.23 H new ATOM 0 HD21 LEU A 64 4.590 1.574 -2.288 1.00 1.10 H new ATOM 0 HD22 LEU A 64 4.702 0.276 -1.076 1.00 1.10 H new ATOM 0 HD23 LEU A 64 6.174 1.114 -1.622 1.00 1.10 H new