USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 232 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 7 THR OG1 : rot -38:sc= 0.369 USER MOD Single : A 11 CYS SG : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 180:sc= -0.0202 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ -132:sc= 0 (180deg=-0.053) USER MOD Single : A 18 GLN : amide:sc= -0.205 X(o=-0.2,f=-0.21) USER MOD Single : A 21 SER OG : rot 54:sc= 1.13 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 CYS SG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 35 ASN : amide:sc= -0.148 K(o=-0.15,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 89 N THR A 7 6.694 3.573 0.111 1.00 0.00 N ATOM 90 CA THR A 7 6.896 2.097 0.210 1.00 0.00 C ATOM 91 C THR A 7 5.553 1.364 0.145 1.00 0.00 C ATOM 92 O THR A 7 4.560 1.819 0.674 1.00 0.00 O ATOM 93 CB THR A 7 7.556 1.877 1.573 1.00 0.00 C ATOM 94 OG1 THR A 7 6.788 2.524 2.579 1.00 0.00 O ATOM 95 CG2 THR A 7 8.972 2.456 1.556 1.00 0.00 C ATOM 0 HA THR A 7 7.505 1.713 -0.609 1.00 0.00 H new ATOM 0 HB THR A 7 7.606 0.809 1.785 1.00 0.00 H new ATOM 0 HG1 THR A 7 6.451 3.378 2.235 1.00 0.00 H new ATOM 0 HG21 THR A 7 9.441 2.299 2.527 1.00 0.00 H new ATOM 0 HG22 THR A 7 9.559 1.958 0.784 1.00 0.00 H new ATOM 0 HG23 THR A 7 8.926 3.524 1.344 1.00 0.00 H new ATOM 103 N GLY A 8 5.516 0.228 -0.499 1.00 0.00 N ATOM 104 CA GLY A 8 4.239 -0.537 -0.595 1.00 0.00 C ATOM 105 C GLY A 8 3.708 -0.825 0.810 1.00 0.00 C ATOM 106 O GLY A 8 2.525 -1.020 1.007 1.00 0.00 O ATOM 0 H GLY A 8 6.315 -0.203 -0.963 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.504 0.033 -1.163 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.402 -1.471 -1.132 1.00 0.00 H new ATOM 110 N ALA A 9 4.571 -0.854 1.788 1.00 0.00 N ATOM 111 CA ALA A 9 4.109 -1.132 3.179 1.00 0.00 C ATOM 112 C ALA A 9 3.216 0.008 3.675 1.00 0.00 C ATOM 113 O ALA A 9 2.119 -0.212 4.147 1.00 0.00 O ATOM 114 CB ALA A 9 5.388 -1.216 4.012 1.00 0.00 C ATOM 0 H ALA A 9 5.574 -0.698 1.686 1.00 0.00 H new ATOM 0 HA ALA A 9 3.521 -2.047 3.245 1.00 0.00 H new ATOM 0 HB1 ALA A 9 5.132 -1.419 5.052 1.00 0.00 H new ATOM 0 HB2 ALA A 9 6.019 -2.019 3.630 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.926 -0.270 3.949 1.00 0.00 H new ATOM 120 N GLU A 10 3.675 1.225 3.572 1.00 0.00 N ATOM 121 CA GLU A 10 2.845 2.373 4.039 1.00 0.00 C ATOM 122 C GLU A 10 1.519 2.411 3.268 1.00 0.00 C ATOM 123 O GLU A 10 0.520 2.900 3.757 1.00 0.00 O ATOM 124 CB GLU A 10 3.688 3.618 3.747 1.00 0.00 C ATOM 125 CG GLU A 10 3.586 3.985 2.264 1.00 0.00 C ATOM 126 CD GLU A 10 2.550 5.095 2.084 1.00 0.00 C ATOM 127 OE1 GLU A 10 2.653 6.093 2.778 1.00 0.00 O ATOM 128 OE2 GLU A 10 1.671 4.929 1.254 1.00 0.00 O ATOM 0 H GLU A 10 4.586 1.474 3.186 1.00 0.00 H new ATOM 0 HA GLU A 10 2.590 2.302 5.096 1.00 0.00 H new ATOM 0 HB2 GLU A 10 3.345 4.451 4.360 1.00 0.00 H new ATOM 0 HB3 GLU A 10 4.729 3.433 4.013 1.00 0.00 H new ATOM 0 HG2 GLU A 10 4.556 4.315 1.892 1.00 0.00 H new ATOM 0 HG3 GLU A 10 3.302 3.109 1.680 1.00 0.00 H new ATOM 135 N CYS A 11 1.505 1.897 2.068 1.00 0.00 N ATOM 136 CA CYS A 11 0.247 1.902 1.267 1.00 0.00 C ATOM 137 C CYS A 11 -0.603 0.678 1.618 1.00 0.00 C ATOM 138 O CYS A 11 -1.816 0.714 1.559 1.00 0.00 O ATOM 139 CB CYS A 11 0.702 1.838 -0.191 1.00 0.00 C ATOM 140 SG CYS A 11 -0.200 3.072 -1.159 1.00 0.00 S ATOM 0 H CYS A 11 2.311 1.474 1.607 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.364 2.783 1.462 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.774 2.021 -0.257 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.524 0.842 -0.595 1.00 0.00 H new ATOM 0 HG CYS A 11 0.188 3.020 -2.399 1.00 0.00 H new ATOM 145 N TYR A 12 0.031 -0.405 1.986 1.00 0.00 N ATOM 146 CA TYR A 12 -0.727 -1.638 2.345 1.00 0.00 C ATOM 147 C TYR A 12 -1.985 -1.286 3.140 1.00 0.00 C ATOM 148 O TYR A 12 -2.968 -1.995 3.117 1.00 0.00 O ATOM 149 CB TYR A 12 0.232 -2.441 3.218 1.00 0.00 C ATOM 150 CG TYR A 12 -0.512 -3.594 3.847 1.00 0.00 C ATOM 151 CD1 TYR A 12 -0.775 -4.749 3.101 1.00 0.00 C ATOM 152 CD2 TYR A 12 -0.944 -3.504 5.175 1.00 0.00 C ATOM 153 CE1 TYR A 12 -1.472 -5.815 3.685 1.00 0.00 C ATOM 154 CE2 TYR A 12 -1.639 -4.569 5.759 1.00 0.00 C ATOM 155 CZ TYR A 12 -1.904 -5.724 5.014 1.00 0.00 C ATOM 156 OH TYR A 12 -2.591 -6.772 5.592 1.00 0.00 O ATOM 0 H TYR A 12 1.045 -0.488 2.053 1.00 0.00 H new ATOM 0 HA TYR A 12 -1.053 -2.188 1.462 1.00 0.00 H new ATOM 0 HB2 TYR A 12 1.063 -2.813 2.618 1.00 0.00 H new ATOM 0 HB3 TYR A 12 0.658 -1.803 3.992 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -0.441 -4.818 2.076 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -0.741 -2.612 5.749 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -1.676 -6.706 3.110 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -1.971 -4.500 6.784 1.00 0.00 H new ATOM 0 HH TYR A 12 -2.816 -6.545 6.518 1.00 0.00 H new ATOM 166 N SER A 13 -1.958 -0.201 3.852 1.00 0.00 N ATOM 167 CA SER A 13 -3.154 0.189 4.654 1.00 0.00 C ATOM 168 C SER A 13 -4.299 0.642 3.738 1.00 0.00 C ATOM 169 O SER A 13 -5.422 0.194 3.870 1.00 0.00 O ATOM 170 CB SER A 13 -2.681 1.344 5.538 1.00 0.00 C ATOM 171 OG SER A 13 -2.558 0.888 6.879 1.00 0.00 O ATOM 0 H SER A 13 -1.163 0.435 3.917 1.00 0.00 H new ATOM 0 HA SER A 13 -3.539 -0.644 5.242 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.723 1.722 5.181 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.389 2.171 5.486 1.00 0.00 H new ATOM 0 HG SER A 13 -2.253 1.625 7.449 1.00 0.00 H new ATOM 177 N TRP A 14 -4.032 1.530 2.819 1.00 0.00 N ATOM 178 CA TRP A 14 -5.115 2.011 1.907 1.00 0.00 C ATOM 179 C TRP A 14 -5.685 0.852 1.083 1.00 0.00 C ATOM 180 O TRP A 14 -6.856 0.537 1.166 1.00 0.00 O ATOM 181 CB TRP A 14 -4.436 3.031 0.991 1.00 0.00 C ATOM 182 CG TRP A 14 -5.368 3.406 -0.118 1.00 0.00 C ATOM 183 CD1 TRP A 14 -6.383 4.296 -0.013 1.00 0.00 C ATOM 184 CD2 TRP A 14 -5.388 2.924 -1.493 1.00 0.00 C ATOM 185 NE1 TRP A 14 -7.025 4.388 -1.236 1.00 0.00 N ATOM 186 CE2 TRP A 14 -6.448 3.561 -2.180 1.00 0.00 C ATOM 187 CE3 TRP A 14 -4.597 2.004 -2.206 1.00 0.00 C ATOM 188 CZ2 TRP A 14 -6.715 3.297 -3.523 1.00 0.00 C ATOM 189 CZ3 TRP A 14 -4.864 1.735 -3.558 1.00 0.00 C ATOM 190 CH2 TRP A 14 -5.920 2.380 -4.215 1.00 0.00 C ATOM 0 H TRP A 14 -3.114 1.944 2.659 1.00 0.00 H new ATOM 0 HA TRP A 14 -5.950 2.442 2.459 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -4.157 3.917 1.561 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -3.517 2.612 0.582 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -6.648 4.844 0.879 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -7.826 4.993 -1.418 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -3.780 1.502 -1.710 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -7.530 3.798 -4.024 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -4.251 1.026 -4.095 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -6.119 2.169 -5.255 1.00 0.00 H new ATOM 201 N CYS A 15 -4.870 0.220 0.285 1.00 0.00 N ATOM 202 CA CYS A 15 -5.368 -0.913 -0.551 1.00 0.00 C ATOM 203 C CYS A 15 -6.257 -1.847 0.277 1.00 0.00 C ATOM 204 O CYS A 15 -7.196 -2.432 -0.228 1.00 0.00 O ATOM 205 CB CYS A 15 -4.108 -1.651 -1.004 1.00 0.00 C ATOM 206 SG CYS A 15 -3.282 -2.349 0.445 1.00 0.00 S ATOM 0 H CYS A 15 -3.880 0.438 0.174 1.00 0.00 H new ATOM 0 HA CYS A 15 -5.971 -0.565 -1.390 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.367 -2.442 -1.707 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.439 -0.968 -1.526 1.00 0.00 H new ATOM 211 N ILE A 16 -5.963 -2.006 1.539 1.00 0.00 N ATOM 212 CA ILE A 16 -6.787 -2.918 2.388 1.00 0.00 C ATOM 213 C ILE A 16 -8.152 -2.291 2.699 1.00 0.00 C ATOM 214 O ILE A 16 -9.091 -2.980 3.042 1.00 0.00 O ATOM 215 CB ILE A 16 -5.980 -3.100 3.672 1.00 0.00 C ATOM 216 CG1 ILE A 16 -4.685 -3.860 3.358 1.00 0.00 C ATOM 217 CG2 ILE A 16 -6.809 -3.889 4.690 1.00 0.00 C ATOM 218 CD1 ILE A 16 -4.968 -5.360 3.238 1.00 0.00 C ATOM 0 H ILE A 16 -5.190 -1.546 2.019 1.00 0.00 H new ATOM 0 HA ILE A 16 -6.987 -3.866 1.888 1.00 0.00 H new ATOM 0 HB ILE A 16 -5.733 -2.124 4.089 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -4.253 -3.489 2.429 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -3.951 -3.683 4.144 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -6.233 -4.019 5.606 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -7.727 -3.344 4.912 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -7.058 -4.866 4.277 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -4.041 -5.888 3.015 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -5.379 -5.729 4.178 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -5.686 -5.532 2.436 1.00 0.00 H new ATOM 230 N LYS A 17 -8.273 -0.996 2.587 1.00 0.00 N ATOM 231 CA LYS A 17 -9.586 -0.351 2.886 1.00 0.00 C ATOM 232 C LYS A 17 -10.706 -1.052 2.114 1.00 0.00 C ATOM 233 O LYS A 17 -11.851 -1.046 2.523 1.00 0.00 O ATOM 234 CB LYS A 17 -9.443 1.102 2.428 1.00 0.00 C ATOM 235 CG LYS A 17 -10.417 1.981 3.220 1.00 0.00 C ATOM 236 CD LYS A 17 -10.951 3.100 2.321 1.00 0.00 C ATOM 237 CE LYS A 17 -12.396 2.789 1.920 1.00 0.00 C ATOM 238 NZ LYS A 17 -13.213 3.172 3.105 1.00 0.00 N ATOM 0 H LYS A 17 -7.527 -0.360 2.304 1.00 0.00 H new ATOM 0 HA LYS A 17 -9.840 -0.414 3.944 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -8.420 1.444 2.581 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -9.650 1.181 1.361 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -11.243 1.378 3.595 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -9.914 2.407 4.088 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -10.905 4.055 2.845 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -10.328 3.195 1.432 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -12.692 3.355 1.037 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -12.521 1.733 1.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -13.877 2.404 3.332 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -12.587 3.340 3.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -13.746 4.040 2.893 1.00 0.00 H new ATOM 252 N GLN A 18 -10.388 -1.661 1.003 1.00 0.00 N ATOM 253 CA GLN A 18 -11.439 -2.365 0.215 1.00 0.00 C ATOM 254 C GLN A 18 -12.041 -3.500 1.049 1.00 0.00 C ATOM 255 O GLN A 18 -13.183 -3.878 0.874 1.00 0.00 O ATOM 256 CB GLN A 18 -10.713 -2.921 -1.012 1.00 0.00 C ATOM 257 CG GLN A 18 -9.987 -1.786 -1.741 1.00 0.00 C ATOM 258 CD GLN A 18 -10.927 -0.588 -1.894 1.00 0.00 C ATOM 259 OE1 GLN A 18 -11.963 -0.690 -2.521 1.00 0.00 O ATOM 260 NE2 GLN A 18 -10.604 0.551 -1.346 1.00 0.00 N ATOM 0 H GLN A 18 -9.448 -1.701 0.608 1.00 0.00 H new ATOM 0 HA GLN A 18 -12.260 -1.706 -0.068 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -9.999 -3.686 -0.708 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -11.427 -3.399 -1.683 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -9.097 -1.494 -1.184 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -9.652 -2.126 -2.721 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -9.734 0.635 -0.820 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -11.221 1.357 -1.444 1.00 0.00 H new ATOM 269 N ASP A 19 -11.281 -4.036 1.968 1.00 0.00 N ATOM 270 CA ASP A 19 -11.798 -5.139 2.834 1.00 0.00 C ATOM 271 C ASP A 19 -11.930 -6.449 2.046 1.00 0.00 C ATOM 272 O ASP A 19 -12.803 -7.251 2.311 1.00 0.00 O ATOM 273 CB ASP A 19 -13.170 -4.664 3.322 1.00 0.00 C ATOM 274 CG ASP A 19 -13.525 -5.382 4.625 1.00 0.00 C ATOM 275 OD1 ASP A 19 -13.671 -6.593 4.591 1.00 0.00 O ATOM 276 OD2 ASP A 19 -13.644 -4.709 5.635 1.00 0.00 O ATOM 0 H ASP A 19 -10.319 -3.756 2.157 1.00 0.00 H new ATOM 0 HA ASP A 19 -11.119 -5.347 3.661 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -13.158 -3.586 3.480 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -13.927 -4.867 2.565 1.00 0.00 H new ATOM 281 N LEU A 20 -11.065 -6.687 1.095 1.00 0.00 N ATOM 282 CA LEU A 20 -11.155 -7.963 0.322 1.00 0.00 C ATOM 283 C LEU A 20 -10.500 -9.094 1.120 1.00 0.00 C ATOM 284 O LEU A 20 -11.062 -10.158 1.286 1.00 0.00 O ATOM 285 CB LEU A 20 -10.387 -7.721 -0.981 1.00 0.00 C ATOM 286 CG LEU A 20 -10.675 -6.319 -1.528 1.00 0.00 C ATOM 287 CD1 LEU A 20 -10.337 -6.281 -3.019 1.00 0.00 C ATOM 288 CD2 LEU A 20 -12.157 -5.977 -1.336 1.00 0.00 C ATOM 0 H LEU A 20 -10.307 -6.061 0.821 1.00 0.00 H new ATOM 0 HA LEU A 20 -12.189 -8.248 0.126 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -9.317 -7.835 -0.805 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -10.670 -8.470 -1.720 1.00 0.00 H new ATOM 0 HG LEU A 20 -10.067 -5.591 -0.991 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -10.540 -5.285 -3.413 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -9.282 -6.518 -3.159 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -10.947 -7.012 -3.549 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -12.354 -4.979 -1.727 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -12.770 -6.703 -1.870 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -12.402 -6.005 -0.274 1.00 0.00 H new ATOM 300 N SER A 21 -9.311 -8.869 1.615 1.00 0.00 N ATOM 301 CA SER A 21 -8.609 -9.925 2.406 1.00 0.00 C ATOM 302 C SER A 21 -7.145 -9.523 2.634 1.00 0.00 C ATOM 303 O SER A 21 -6.695 -8.497 2.163 1.00 0.00 O ATOM 304 CB SER A 21 -8.697 -11.187 1.547 1.00 0.00 C ATOM 305 OG SER A 21 -9.718 -12.035 2.060 1.00 0.00 O ATOM 0 H SER A 21 -8.794 -7.997 1.506 1.00 0.00 H new ATOM 0 HA SER A 21 -9.054 -10.074 3.390 1.00 0.00 H new ATOM 0 HB2 SER A 21 -8.914 -10.922 0.512 1.00 0.00 H new ATOM 0 HB3 SER A 21 -7.740 -11.709 1.548 1.00 0.00 H new ATOM 0 HG SER A 21 -10.555 -11.531 2.134 1.00 0.00 H new ATOM 311 N LYS A 22 -6.395 -10.317 3.353 1.00 0.00 N ATOM 312 CA LYS A 22 -4.963 -9.964 3.598 1.00 0.00 C ATOM 313 C LYS A 22 -4.136 -10.237 2.341 1.00 0.00 C ATOM 314 O LYS A 22 -3.199 -9.527 2.035 1.00 0.00 O ATOM 315 CB LYS A 22 -4.514 -10.876 4.742 1.00 0.00 C ATOM 316 CG LYS A 22 -3.324 -10.243 5.468 1.00 0.00 C ATOM 317 CD LYS A 22 -3.283 -10.741 6.914 1.00 0.00 C ATOM 318 CE LYS A 22 -1.993 -10.256 7.583 1.00 0.00 C ATOM 319 NZ LYS A 22 -1.288 -11.500 8.000 1.00 0.00 N ATOM 0 H LYS A 22 -6.708 -11.189 3.779 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.834 -8.911 3.846 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -5.337 -11.033 5.440 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -4.236 -11.855 4.352 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.395 -10.499 4.958 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.409 -9.156 5.449 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -4.150 -10.373 7.462 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -3.330 -11.830 6.937 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -1.386 -9.670 6.893 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -2.208 -9.617 8.440 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -0.393 -11.252 8.467 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -1.887 -12.034 8.661 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -1.091 -12.085 7.163 1.00 0.00 H new ATOM 333 N ASP A 23 -4.487 -11.253 1.603 1.00 0.00 N ATOM 334 CA ASP A 23 -3.733 -11.565 0.357 1.00 0.00 C ATOM 335 C ASP A 23 -4.184 -10.610 -0.746 1.00 0.00 C ATOM 336 O ASP A 23 -3.508 -10.415 -1.737 1.00 0.00 O ATOM 337 CB ASP A 23 -4.105 -13.009 0.014 1.00 0.00 C ATOM 338 CG ASP A 23 -5.544 -13.059 -0.500 1.00 0.00 C ATOM 339 OD1 ASP A 23 -6.390 -12.416 0.099 1.00 0.00 O ATOM 340 OD2 ASP A 23 -5.777 -13.742 -1.485 1.00 0.00 O ATOM 0 H ASP A 23 -5.264 -11.881 1.809 1.00 0.00 H new ATOM 0 HA ASP A 23 -2.655 -11.453 0.470 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -3.424 -13.401 -0.742 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -4.001 -13.641 0.896 1.00 0.00 H new ATOM 345 N TRP A 24 -5.325 -10.006 -0.567 1.00 0.00 N ATOM 346 CA TRP A 24 -5.837 -9.050 -1.583 1.00 0.00 C ATOM 347 C TRP A 24 -4.774 -7.983 -1.863 1.00 0.00 C ATOM 348 O TRP A 24 -4.461 -7.691 -3.001 1.00 0.00 O ATOM 349 CB TRP A 24 -7.101 -8.455 -0.937 1.00 0.00 C ATOM 350 CG TRP A 24 -7.181 -6.971 -1.156 1.00 0.00 C ATOM 351 CD1 TRP A 24 -7.411 -6.056 -0.185 1.00 0.00 C ATOM 352 CD2 TRP A 24 -7.032 -6.223 -2.396 1.00 0.00 C ATOM 353 NE1 TRP A 24 -7.415 -4.794 -0.752 1.00 0.00 N ATOM 354 CE2 TRP A 24 -7.185 -4.845 -2.113 1.00 0.00 C ATOM 355 CE3 TRP A 24 -6.783 -6.603 -3.725 1.00 0.00 C ATOM 356 CZ2 TRP A 24 -7.093 -3.878 -3.116 1.00 0.00 C ATOM 357 CZ3 TRP A 24 -6.689 -5.633 -4.738 1.00 0.00 C ATOM 358 CH2 TRP A 24 -6.844 -4.273 -4.433 1.00 0.00 C ATOM 0 H TRP A 24 -5.928 -10.136 0.246 1.00 0.00 H new ATOM 0 HA TRP A 24 -6.064 -9.510 -2.545 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -7.986 -8.934 -1.356 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -7.099 -8.667 0.132 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -7.566 -6.275 0.861 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -7.569 -3.932 -0.229 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -6.663 -7.648 -3.970 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -7.213 -2.832 -2.876 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -6.496 -5.937 -5.756 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -6.771 -3.532 -5.215 1.00 0.00 H new ATOM 369 N CYS A 25 -4.214 -7.402 -0.838 1.00 0.00 N ATOM 370 CA CYS A 25 -3.173 -6.359 -1.068 1.00 0.00 C ATOM 371 C CYS A 25 -1.780 -6.985 -1.060 1.00 0.00 C ATOM 372 O CYS A 25 -0.858 -6.471 -1.662 1.00 0.00 O ATOM 373 CB CYS A 25 -3.308 -5.366 0.084 1.00 0.00 C ATOM 374 SG CYS A 25 -2.255 -3.933 -0.268 1.00 0.00 S ATOM 0 H CYS A 25 -4.428 -7.601 0.139 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.306 -5.874 -2.035 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -4.347 -5.055 0.196 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.012 -5.833 1.023 1.00 0.00 H new ATOM 379 N CYS A 26 -1.615 -8.090 -0.388 1.00 0.00 N ATOM 380 CA CYS A 26 -0.276 -8.740 -0.352 1.00 0.00 C ATOM 381 C CYS A 26 0.327 -8.740 -1.758 1.00 0.00 C ATOM 382 O CYS A 26 1.496 -8.468 -1.945 1.00 0.00 O ATOM 383 CB CYS A 26 -0.543 -10.167 0.124 1.00 0.00 C ATOM 384 SG CYS A 26 0.979 -10.871 0.804 1.00 0.00 S ATOM 0 H CYS A 26 -2.347 -8.570 0.136 1.00 0.00 H new ATOM 0 HA CYS A 26 0.428 -8.225 0.302 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -1.327 -10.168 0.881 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.900 -10.778 -0.705 1.00 0.00 H new ATOM 0 HG CYS A 26 0.752 -12.085 1.211 1.00 0.00 H new ATOM 389 N ASP A 27 -0.471 -9.034 -2.747 1.00 0.00 N ATOM 390 CA ASP A 27 0.039 -9.042 -4.148 1.00 0.00 C ATOM 391 C ASP A 27 -0.041 -7.634 -4.751 1.00 0.00 C ATOM 392 O ASP A 27 0.654 -7.314 -5.693 1.00 0.00 O ATOM 393 CB ASP A 27 -0.889 -9.997 -4.898 1.00 0.00 C ATOM 394 CG ASP A 27 -0.241 -11.379 -4.987 1.00 0.00 C ATOM 395 OD1 ASP A 27 0.965 -11.436 -5.163 1.00 0.00 O ATOM 396 OD2 ASP A 27 -0.961 -12.357 -4.881 1.00 0.00 O ATOM 0 H ASP A 27 -1.458 -9.270 -2.645 1.00 0.00 H new ATOM 0 HA ASP A 27 1.082 -9.353 -4.206 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -1.848 -10.066 -4.384 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -1.090 -9.614 -5.898 1.00 0.00 H new ATOM 401 N PHE A 28 -0.894 -6.796 -4.222 1.00 0.00 N ATOM 402 CA PHE A 28 -1.028 -5.416 -4.777 1.00 0.00 C ATOM 403 C PHE A 28 0.310 -4.669 -4.726 1.00 0.00 C ATOM 404 O PHE A 28 0.868 -4.316 -5.746 1.00 0.00 O ATOM 405 CB PHE A 28 -2.058 -4.723 -3.884 1.00 0.00 C ATOM 406 CG PHE A 28 -2.114 -3.254 -4.233 1.00 0.00 C ATOM 407 CD1 PHE A 28 -2.645 -2.844 -5.462 1.00 0.00 C ATOM 408 CD2 PHE A 28 -1.632 -2.302 -3.327 1.00 0.00 C ATOM 409 CE1 PHE A 28 -2.694 -1.481 -5.784 1.00 0.00 C ATOM 410 CE2 PHE A 28 -1.682 -0.941 -3.649 1.00 0.00 C ATOM 411 CZ PHE A 28 -2.213 -0.530 -4.878 1.00 0.00 C ATOM 0 H PHE A 28 -1.503 -7.007 -3.431 1.00 0.00 H new ATOM 0 HA PHE A 28 -1.334 -5.433 -5.823 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -3.039 -5.178 -4.020 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -1.790 -4.849 -2.835 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -3.017 -3.578 -6.162 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -1.221 -2.618 -2.379 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -3.103 -1.165 -6.732 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -1.311 -0.207 -2.949 1.00 0.00 H new ATOM 0 HZ PHE A 28 -2.251 0.520 -5.126 1.00 0.00 H new ATOM 421 N VAL A 29 0.829 -4.418 -3.554 1.00 0.00 N ATOM 422 CA VAL A 29 2.126 -3.688 -3.467 1.00 0.00 C ATOM 423 C VAL A 29 3.173 -4.376 -4.345 1.00 0.00 C ATOM 424 O VAL A 29 4.086 -3.752 -4.847 1.00 0.00 O ATOM 425 CB VAL A 29 2.534 -3.745 -1.994 1.00 0.00 C ATOM 426 CG1 VAL A 29 1.506 -2.996 -1.144 1.00 0.00 C ATOM 427 CG2 VAL A 29 2.605 -5.201 -1.540 1.00 0.00 C ATOM 0 H VAL A 29 0.415 -4.684 -2.661 1.00 0.00 H new ATOM 0 HA VAL A 29 2.040 -2.659 -3.816 1.00 0.00 H new ATOM 0 HB VAL A 29 3.511 -3.278 -1.873 1.00 0.00 H new ATOM 0 HG11 VAL A 29 1.800 -3.039 -0.095 1.00 0.00 H new ATOM 0 HG12 VAL A 29 1.457 -1.955 -1.465 1.00 0.00 H new ATOM 0 HG13 VAL A 29 0.527 -3.459 -1.265 1.00 0.00 H new ATOM 0 HG21 VAL A 29 2.896 -5.241 -0.490 1.00 0.00 H new ATOM 0 HG22 VAL A 29 1.628 -5.669 -1.664 1.00 0.00 H new ATOM 0 HG23 VAL A 29 3.342 -5.734 -2.141 1.00 0.00 H new ATOM 437 N LYS A 30 3.045 -5.659 -4.545 1.00 0.00 N ATOM 438 CA LYS A 30 4.030 -6.377 -5.400 1.00 0.00 C ATOM 439 C LYS A 30 3.735 -6.099 -6.877 1.00 0.00 C ATOM 440 O LYS A 30 4.620 -6.109 -7.710 1.00 0.00 O ATOM 441 CB LYS A 30 3.829 -7.858 -5.079 1.00 0.00 C ATOM 442 CG LYS A 30 5.170 -8.483 -4.693 1.00 0.00 C ATOM 443 CD LYS A 30 4.921 -9.739 -3.856 1.00 0.00 C ATOM 444 CE LYS A 30 5.862 -10.853 -4.320 1.00 0.00 C ATOM 445 NZ LYS A 30 5.170 -12.119 -3.951 1.00 0.00 N ATOM 0 H LYS A 30 2.303 -6.239 -4.154 1.00 0.00 H new ATOM 0 HA LYS A 30 5.056 -6.060 -5.213 1.00 0.00 H new ATOM 0 HB2 LYS A 30 3.115 -7.970 -4.263 1.00 0.00 H new ATOM 0 HB3 LYS A 30 3.410 -8.375 -5.943 1.00 0.00 H new ATOM 0 HG2 LYS A 30 5.738 -8.736 -5.589 1.00 0.00 H new ATOM 0 HG3 LYS A 30 5.768 -7.768 -4.128 1.00 0.00 H new ATOM 0 HD2 LYS A 30 5.086 -9.525 -2.800 1.00 0.00 H new ATOM 0 HD3 LYS A 30 3.884 -10.058 -3.958 1.00 0.00 H new ATOM 0 HE2 LYS A 30 6.039 -10.798 -5.394 1.00 0.00 H new ATOM 0 HE3 LYS A 30 6.834 -10.778 -3.832 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 5.754 -12.930 -4.238 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 5.021 -12.146 -2.922 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 4.251 -12.166 -4.435 1.00 0.00 H new ATOM 459 N ASP A 31 2.496 -5.849 -7.205 1.00 0.00 N ATOM 460 CA ASP A 31 2.137 -5.569 -8.626 1.00 0.00 C ATOM 461 C ASP A 31 2.424 -4.104 -8.972 1.00 0.00 C ATOM 462 O ASP A 31 2.703 -3.769 -10.105 1.00 0.00 O ATOM 463 CB ASP A 31 0.639 -5.860 -8.721 1.00 0.00 C ATOM 464 CG ASP A 31 0.087 -5.280 -10.025 1.00 0.00 C ATOM 465 OD1 ASP A 31 0.692 -5.519 -11.058 1.00 0.00 O ATOM 466 OD2 ASP A 31 -0.930 -4.610 -9.968 1.00 0.00 O ATOM 0 H ASP A 31 1.715 -5.826 -6.549 1.00 0.00 H new ATOM 0 HA ASP A 31 2.716 -6.175 -9.323 1.00 0.00 H new ATOM 0 HB2 ASP A 31 0.464 -6.935 -8.686 1.00 0.00 H new ATOM 0 HB3 ASP A 31 0.119 -5.425 -7.868 1.00 0.00 H new ATOM 471 N ILE A 32 2.355 -3.227 -8.005 1.00 0.00 N ATOM 472 CA ILE A 32 2.623 -1.785 -8.287 1.00 0.00 C ATOM 473 C ILE A 32 4.117 -1.482 -8.138 1.00 0.00 C ATOM 474 O ILE A 32 4.510 -0.377 -7.819 1.00 0.00 O ATOM 475 CB ILE A 32 1.804 -1.011 -7.250 1.00 0.00 C ATOM 476 CG1 ILE A 32 2.236 -1.414 -5.839 1.00 0.00 C ATOM 477 CG2 ILE A 32 0.320 -1.331 -7.434 1.00 0.00 C ATOM 478 CD1 ILE A 32 1.618 -0.452 -4.822 1.00 0.00 C ATOM 0 H ILE A 32 2.126 -3.445 -7.035 1.00 0.00 H new ATOM 0 HA ILE A 32 2.347 -1.508 -9.304 1.00 0.00 H new ATOM 0 HB ILE A 32 1.971 0.057 -7.386 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.920 -2.436 -5.628 1.00 0.00 H new ATOM 0 HG13 ILE A 32 3.323 -1.394 -5.760 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -0.265 -0.781 -6.697 1.00 0.00 H new ATOM 0 HG22 ILE A 32 0.007 -1.040 -8.436 1.00 0.00 H new ATOM 0 HG23 ILE A 32 0.159 -2.401 -7.300 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.926 -0.739 -3.816 1.00 0.00 H new ATOM 0 HD12 ILE A 32 1.956 0.563 -5.029 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.531 -0.494 -4.895 1.00 0.00 H new ATOM 490 N ARG A 33 4.952 -2.456 -8.381 1.00 0.00 N ATOM 491 CA ARG A 33 6.424 -2.235 -8.271 1.00 0.00 C ATOM 492 C ARG A 33 6.802 -1.726 -6.875 1.00 0.00 C ATOM 493 O ARG A 33 7.653 -0.871 -6.730 1.00 0.00 O ATOM 494 CB ARG A 33 6.743 -1.180 -9.331 1.00 0.00 C ATOM 495 CG ARG A 33 7.830 -1.708 -10.268 1.00 0.00 C ATOM 496 CD ARG A 33 9.193 -1.591 -9.584 1.00 0.00 C ATOM 497 NE ARG A 33 9.724 -0.267 -10.008 1.00 0.00 N ATOM 498 CZ ARG A 33 10.871 0.158 -9.550 1.00 0.00 C ATOM 499 NH1 ARG A 33 11.562 -0.578 -8.722 1.00 0.00 N ATOM 500 NH2 ARG A 33 11.329 1.322 -9.922 1.00 0.00 N ATOM 0 H ARG A 33 4.677 -3.400 -8.652 1.00 0.00 H new ATOM 0 HA ARG A 33 6.985 -3.157 -8.423 1.00 0.00 H new ATOM 0 HB2 ARG A 33 5.845 -0.937 -9.899 1.00 0.00 H new ATOM 0 HB3 ARG A 33 7.076 -0.259 -8.853 1.00 0.00 H new ATOM 0 HG2 ARG A 33 7.629 -2.748 -10.526 1.00 0.00 H new ATOM 0 HG3 ARG A 33 7.829 -1.142 -11.199 1.00 0.00 H new ATOM 0 HD2 ARG A 33 9.097 -1.649 -8.500 1.00 0.00 H new ATOM 0 HD3 ARG A 33 9.858 -2.399 -9.889 1.00 0.00 H new ATOM 0 HE ARG A 33 9.191 0.310 -10.658 1.00 0.00 H new ATOM 0 HH11 ARG A 33 11.207 -1.489 -8.431 1.00 0.00 H new ATOM 0 HH12 ARG A 33 12.457 -0.242 -8.367 1.00 0.00 H new ATOM 0 HH21 ARG A 33 10.791 1.898 -10.569 1.00 0.00 H new ATOM 0 HH22 ARG A 33 12.225 1.655 -9.565 1.00 0.00 H new ATOM 514 N MET A 34 6.192 -2.251 -5.848 1.00 0.00 N ATOM 515 CA MET A 34 6.540 -1.796 -4.470 1.00 0.00 C ATOM 516 C MET A 34 7.053 -2.980 -3.648 1.00 0.00 C ATOM 517 O MET A 34 7.039 -4.109 -4.095 1.00 0.00 O ATOM 518 CB MET A 34 5.239 -1.254 -3.878 1.00 0.00 C ATOM 519 CG MET A 34 5.133 0.245 -4.160 1.00 0.00 C ATOM 520 SD MET A 34 6.374 1.130 -3.185 1.00 0.00 S ATOM 521 CE MET A 34 7.182 1.975 -4.565 1.00 0.00 C ATOM 0 H MET A 34 5.472 -2.971 -5.901 1.00 0.00 H new ATOM 0 HA MET A 34 7.324 -1.038 -4.471 1.00 0.00 H new ATOM 0 HB2 MET A 34 4.386 -1.777 -4.310 1.00 0.00 H new ATOM 0 HB3 MET A 34 5.213 -1.435 -2.803 1.00 0.00 H new ATOM 0 HG2 MET A 34 5.284 0.438 -5.222 1.00 0.00 H new ATOM 0 HG3 MET A 34 4.135 0.604 -3.910 1.00 0.00 H new ATOM 0 HE1 MET A 34 7.997 2.592 -4.187 1.00 0.00 H new ATOM 0 HE2 MET A 34 7.578 1.237 -5.262 1.00 0.00 H new ATOM 0 HE3 MET A 34 6.458 2.607 -5.079 1.00 0.00 H new ATOM 531 N ASN A 35 7.504 -2.733 -2.450 1.00 0.00 N ATOM 532 CA ASN A 35 8.016 -3.849 -1.606 1.00 0.00 C ATOM 533 C ASN A 35 7.040 -4.134 -0.461 1.00 0.00 C ATOM 534 O ASN A 35 6.651 -3.236 0.259 1.00 0.00 O ATOM 535 CB ASN A 35 9.354 -3.351 -1.058 1.00 0.00 C ATOM 536 CG ASN A 35 10.300 -4.537 -0.863 1.00 0.00 C ATOM 537 OD1 ASN A 35 10.358 -5.426 -1.689 1.00 0.00 O ATOM 538 ND2 ASN A 35 11.049 -4.587 0.204 1.00 0.00 N ATOM 0 H ASN A 35 7.540 -1.809 -2.019 1.00 0.00 H new ATOM 0 HA ASN A 35 8.127 -4.776 -2.169 1.00 0.00 H new ATOM 0 HB2 ASN A 35 9.795 -2.630 -1.746 1.00 0.00 H new ATOM 0 HB3 ASN A 35 9.201 -2.835 -0.110 1.00 0.00 H new ATOM 0 HD21 ASN A 35 11.684 -5.373 0.345 1.00 0.00 H new ATOM 0 HD22 ASN A 35 11.000 -3.840 0.897 1.00 0.00 H new ATOM 545 N PRO A 36 6.677 -5.381 -0.329 1.00 0.00 N ATOM 546 CA PRO A 36 5.737 -5.788 0.741 1.00 0.00 C ATOM 547 C PRO A 36 6.433 -5.765 2.100 1.00 0.00 C ATOM 548 O PRO A 36 7.595 -6.102 2.208 1.00 0.00 O ATOM 549 CB PRO A 36 5.354 -7.212 0.367 1.00 0.00 C ATOM 550 CG PRO A 36 6.492 -7.714 -0.465 1.00 0.00 C ATOM 551 CD PRO A 36 7.102 -6.518 -1.153 1.00 0.00 C ATOM 0 HA PRO A 36 4.876 -5.124 0.821 1.00 0.00 H new ATOM 0 HB2 PRO A 36 5.212 -7.828 1.255 1.00 0.00 H new ATOM 0 HB3 PRO A 36 4.417 -7.235 -0.190 1.00 0.00 H new ATOM 0 HG2 PRO A 36 7.231 -8.218 0.158 1.00 0.00 H new ATOM 0 HG3 PRO A 36 6.142 -8.442 -1.197 1.00 0.00 H new ATOM 0 HD2 PRO A 36 8.188 -6.594 -1.198 1.00 0.00 H new ATOM 0 HD3 PRO A 36 6.746 -6.423 -2.179 1.00 0.00 H new ATOM 559 N PRO A 37 5.693 -5.369 3.096 1.00 0.00 N ATOM 560 CA PRO A 37 6.244 -5.308 4.464 1.00 0.00 C ATOM 561 C PRO A 37 6.359 -6.712 5.064 1.00 0.00 C ATOM 562 O PRO A 37 5.566 -7.587 4.777 1.00 0.00 O ATOM 563 CB PRO A 37 5.222 -4.469 5.226 1.00 0.00 C ATOM 564 CG PRO A 37 3.938 -4.637 4.474 1.00 0.00 C ATOM 565 CD PRO A 37 4.290 -4.943 3.040 1.00 0.00 C ATOM 0 HA PRO A 37 7.248 -4.884 4.501 1.00 0.00 H new ATOM 0 HB2 PRO A 37 5.122 -4.810 6.257 1.00 0.00 H new ATOM 0 HB3 PRO A 37 5.522 -3.422 5.264 1.00 0.00 H new ATOM 0 HG2 PRO A 37 3.345 -5.444 4.904 1.00 0.00 H new ATOM 0 HG3 PRO A 37 3.336 -3.731 4.536 1.00 0.00 H new ATOM 0 HD2 PRO A 37 3.652 -5.727 2.632 1.00 0.00 H new ATOM 0 HD3 PRO A 37 4.165 -4.067 2.404 1.00 0.00 H new