USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=6 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 Set 1.1: A 12 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot -32:sc= 0.398 USER MOD Single : A 11 CYS SG : rot 80:sc= 0.776 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 GLN : amide:sc= -10.4! C(o=-10!,f=-18!) USER MOD Single : A 21 SER OG : rot 180:sc= -0.531 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= -0.0344 X(o=-0.034,f=-0.24) USER MOD ----------------------------------------------------------------- ATOM 89 N THR A 7 6.225 4.239 -0.357 1.00 0.00 N ATOM 90 CA THR A 7 6.445 2.768 -0.252 1.00 0.00 C ATOM 91 C THR A 7 5.101 2.040 -0.152 1.00 0.00 C ATOM 92 O THR A 7 4.127 2.578 0.335 1.00 0.00 O ATOM 93 CB THR A 7 7.260 2.580 1.029 1.00 0.00 C ATOM 94 OG1 THR A 7 6.662 3.321 2.083 1.00 0.00 O ATOM 95 CG2 THR A 7 8.690 3.077 0.803 1.00 0.00 C ATOM 0 HA THR A 7 6.960 2.362 -1.123 1.00 0.00 H new ATOM 0 HB THR A 7 7.281 1.523 1.294 1.00 0.00 H new ATOM 0 HG1 THR A 7 6.236 4.124 1.717 1.00 0.00 H new ATOM 0 HG21 THR A 7 9.270 2.943 1.716 1.00 0.00 H new ATOM 0 HG22 THR A 7 9.149 2.509 -0.006 1.00 0.00 H new ATOM 0 HG23 THR A 7 8.670 4.134 0.538 1.00 0.00 H new ATOM 103 N GLY A 8 5.040 0.822 -0.617 1.00 0.00 N ATOM 104 CA GLY A 8 3.758 0.065 -0.555 1.00 0.00 C ATOM 105 C GLY A 8 3.452 -0.319 0.894 1.00 0.00 C ATOM 106 O GLY A 8 2.310 -0.490 1.273 1.00 0.00 O ATOM 0 H GLY A 8 5.822 0.319 -1.037 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.947 0.671 -0.959 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.824 -0.831 -1.172 1.00 0.00 H new ATOM 110 N ALA A 9 4.462 -0.460 1.705 1.00 0.00 N ATOM 111 CA ALA A 9 4.226 -0.838 3.127 1.00 0.00 C ATOM 112 C ALA A 9 3.305 0.183 3.804 1.00 0.00 C ATOM 113 O ALA A 9 2.573 -0.141 4.719 1.00 0.00 O ATOM 114 CB ALA A 9 5.612 -0.826 3.773 1.00 0.00 C ATOM 0 H ALA A 9 5.440 -0.330 1.446 1.00 0.00 H new ATOM 0 HA ALA A 9 3.740 -1.809 3.221 1.00 0.00 H new ATOM 0 HB1 ALA A 9 5.525 -1.095 4.826 1.00 0.00 H new ATOM 0 HB2 ALA A 9 6.256 -1.545 3.267 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.045 0.171 3.688 1.00 0.00 H new ATOM 120 N GLU A 10 3.339 1.411 3.367 1.00 0.00 N ATOM 121 CA GLU A 10 2.469 2.448 3.995 1.00 0.00 C ATOM 122 C GLU A 10 1.078 2.455 3.349 1.00 0.00 C ATOM 123 O GLU A 10 0.083 2.695 4.003 1.00 0.00 O ATOM 124 CB GLU A 10 3.190 3.773 3.743 1.00 0.00 C ATOM 125 CG GLU A 10 4.618 3.686 4.284 1.00 0.00 C ATOM 126 CD GLU A 10 4.589 3.742 5.813 1.00 0.00 C ATOM 127 OE1 GLU A 10 3.872 4.576 6.341 1.00 0.00 O ATOM 128 OE2 GLU A 10 5.282 2.949 6.427 1.00 0.00 O ATOM 0 H GLU A 10 3.930 1.742 2.604 1.00 0.00 H new ATOM 0 HA GLU A 10 2.313 2.262 5.058 1.00 0.00 H new ATOM 0 HB2 GLU A 10 3.207 3.993 2.676 1.00 0.00 H new ATOM 0 HB3 GLU A 10 2.655 4.589 4.228 1.00 0.00 H new ATOM 0 HG2 GLU A 10 5.088 2.760 3.952 1.00 0.00 H new ATOM 0 HG3 GLU A 10 5.218 4.507 3.891 1.00 0.00 H new ATOM 135 N CYS A 11 0.997 2.201 2.070 1.00 0.00 N ATOM 136 CA CYS A 11 -0.335 2.204 1.393 1.00 0.00 C ATOM 137 C CYS A 11 -1.095 0.906 1.698 1.00 0.00 C ATOM 138 O CYS A 11 -2.310 0.875 1.715 1.00 0.00 O ATOM 139 CB CYS A 11 -0.022 2.320 -0.099 1.00 0.00 C ATOM 140 SG CYS A 11 1.173 3.658 -0.367 1.00 0.00 S ATOM 0 H CYS A 11 1.792 1.992 1.466 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.971 3.020 1.736 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.382 1.378 -0.471 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.936 2.518 -0.659 1.00 0.00 H new ATOM 0 HG CYS A 11 2.369 3.234 -0.085 1.00 0.00 H new ATOM 145 N TYR A 12 -0.386 -0.162 1.946 1.00 0.00 N ATOM 146 CA TYR A 12 -1.057 -1.458 2.261 1.00 0.00 C ATOM 147 C TYR A 12 -2.268 -1.226 3.178 1.00 0.00 C ATOM 148 O TYR A 12 -3.233 -1.960 3.155 1.00 0.00 O ATOM 149 CB TYR A 12 0.029 -2.269 2.980 1.00 0.00 C ATOM 150 CG TYR A 12 -0.577 -3.127 4.070 1.00 0.00 C ATOM 151 CD1 TYR A 12 -1.598 -4.034 3.763 1.00 0.00 C ATOM 152 CD2 TYR A 12 -0.124 -3.003 5.388 1.00 0.00 C ATOM 153 CE1 TYR A 12 -2.164 -4.819 4.776 1.00 0.00 C ATOM 154 CE2 TYR A 12 -0.690 -3.786 6.400 1.00 0.00 C ATOM 155 CZ TYR A 12 -1.709 -4.694 6.093 1.00 0.00 C ATOM 156 OH TYR A 12 -2.266 -5.464 7.092 1.00 0.00 O ATOM 0 H TYR A 12 0.634 -0.194 1.944 1.00 0.00 H new ATOM 0 HA TYR A 12 -1.439 -1.966 1.376 1.00 0.00 H new ATOM 0 HB2 TYR A 12 0.553 -2.900 2.263 1.00 0.00 H new ATOM 0 HB3 TYR A 12 0.769 -1.594 3.411 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -1.949 -4.129 2.746 1.00 0.00 H new ATOM 0 HD2 TYR A 12 0.663 -2.302 5.624 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -2.951 -5.520 4.540 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -0.341 -3.690 7.417 1.00 0.00 H new ATOM 0 HH TYR A 12 -1.834 -5.254 7.946 1.00 0.00 H new ATOM 166 N SER A 13 -2.196 -0.233 4.008 1.00 0.00 N ATOM 167 CA SER A 13 -3.318 0.038 4.960 1.00 0.00 C ATOM 168 C SER A 13 -4.577 0.535 4.234 1.00 0.00 C ATOM 169 O SER A 13 -5.685 0.260 4.652 1.00 0.00 O ATOM 170 CB SER A 13 -2.783 1.117 5.898 1.00 0.00 C ATOM 171 OG SER A 13 -1.748 0.570 6.703 1.00 0.00 O ATOM 0 H SER A 13 -1.408 0.411 4.075 1.00 0.00 H new ATOM 0 HA SER A 13 -3.617 -0.868 5.487 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.403 1.960 5.321 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.587 1.498 6.528 1.00 0.00 H new ATOM 0 HG SER A 13 -1.402 1.261 7.305 1.00 0.00 H new ATOM 177 N TRP A 14 -4.428 1.272 3.170 1.00 0.00 N ATOM 178 CA TRP A 14 -5.637 1.782 2.452 1.00 0.00 C ATOM 179 C TRP A 14 -6.273 0.674 1.602 1.00 0.00 C ATOM 180 O TRP A 14 -7.417 0.311 1.791 1.00 0.00 O ATOM 181 CB TRP A 14 -5.122 2.921 1.564 1.00 0.00 C ATOM 182 CG TRP A 14 -6.126 3.222 0.495 1.00 0.00 C ATOM 183 CD1 TRP A 14 -7.271 3.921 0.675 1.00 0.00 C ATOM 184 CD2 TRP A 14 -6.096 2.842 -0.911 1.00 0.00 C ATOM 185 NE1 TRP A 14 -7.945 3.992 -0.531 1.00 0.00 N ATOM 186 CE2 TRP A 14 -7.259 3.342 -1.539 1.00 0.00 C ATOM 187 CE3 TRP A 14 -5.179 2.117 -1.693 1.00 0.00 C ATOM 188 CZ2 TRP A 14 -7.505 3.132 -2.898 1.00 0.00 C ATOM 189 CZ3 TRP A 14 -5.422 1.904 -3.059 1.00 0.00 C ATOM 190 CH2 TRP A 14 -6.584 2.410 -3.660 1.00 0.00 C ATOM 0 H TRP A 14 -3.532 1.544 2.766 1.00 0.00 H new ATOM 0 HA TRP A 14 -6.409 2.121 3.143 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -4.940 3.811 2.167 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -4.170 2.641 1.113 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -7.604 4.353 1.607 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -8.839 4.466 -0.660 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -4.282 1.722 -1.240 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -8.401 3.525 -3.356 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -4.710 1.347 -3.651 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -6.766 2.241 -4.711 1.00 0.00 H new ATOM 201 N CYS A 15 -5.542 0.148 0.662 1.00 0.00 N ATOM 202 CA CYS A 15 -6.096 -0.926 -0.219 1.00 0.00 C ATOM 203 C CYS A 15 -6.915 -1.942 0.585 1.00 0.00 C ATOM 204 O CYS A 15 -7.779 -2.609 0.050 1.00 0.00 O ATOM 205 CB CYS A 15 -4.871 -1.608 -0.828 1.00 0.00 C ATOM 206 SG CYS A 15 -3.669 -1.939 0.479 1.00 0.00 S ATOM 0 H CYS A 15 -4.578 0.415 0.461 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.768 -0.514 -0.972 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.162 -2.538 -1.316 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.428 -0.971 -1.594 1.00 0.00 H new ATOM 211 N ILE A 16 -6.651 -2.083 1.856 1.00 0.00 N ATOM 212 CA ILE A 16 -7.424 -3.076 2.659 1.00 0.00 C ATOM 213 C ILE A 16 -8.856 -2.589 2.897 1.00 0.00 C ATOM 214 O ILE A 16 -9.758 -3.377 3.101 1.00 0.00 O ATOM 215 CB ILE A 16 -6.668 -3.192 3.978 1.00 0.00 C ATOM 216 CG1 ILE A 16 -5.277 -3.776 3.713 1.00 0.00 C ATOM 217 CG2 ILE A 16 -7.439 -4.111 4.928 1.00 0.00 C ATOM 218 CD1 ILE A 16 -5.391 -5.273 3.414 1.00 0.00 C ATOM 0 H ILE A 16 -5.942 -1.560 2.369 1.00 0.00 H new ATOM 0 HA ILE A 16 -7.507 -4.036 2.149 1.00 0.00 H new ATOM 0 HB ILE A 16 -6.568 -2.206 4.432 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -4.811 -3.262 2.872 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -4.635 -3.617 4.579 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -6.899 -4.195 5.871 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -8.430 -3.695 5.112 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -7.538 -5.099 4.478 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -4.399 -5.683 3.226 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -5.838 -5.782 4.268 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -6.017 -5.422 2.534 1.00 0.00 H new ATOM 230 N LYS A 17 -9.077 -1.304 2.872 1.00 0.00 N ATOM 231 CA LYS A 17 -10.457 -0.788 3.098 1.00 0.00 C ATOM 232 C LYS A 17 -11.406 -1.330 2.020 1.00 0.00 C ATOM 233 O LYS A 17 -12.608 -1.356 2.192 1.00 0.00 O ATOM 234 CB LYS A 17 -10.334 0.738 3.010 1.00 0.00 C ATOM 235 CG LYS A 17 -10.285 1.175 1.545 1.00 0.00 C ATOM 236 CD LYS A 17 -10.270 2.702 1.468 1.00 0.00 C ATOM 237 CE LYS A 17 -11.617 3.251 1.940 1.00 0.00 C ATOM 238 NZ LYS A 17 -12.336 3.626 0.692 1.00 0.00 N ATOM 0 H LYS A 17 -8.366 -0.592 2.706 1.00 0.00 H new ATOM 0 HA LYS A 17 -10.866 -1.100 4.059 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -11.180 1.209 3.510 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -9.433 1.069 3.527 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -9.397 0.767 1.062 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -11.148 0.782 1.008 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -9.466 3.100 2.087 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -10.073 3.023 0.445 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -12.172 2.503 2.506 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -11.485 4.113 2.594 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -13.271 4.012 0.933 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -11.787 4.344 0.178 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -12.453 2.784 0.092 1.00 0.00 H new ATOM 252 N GLN A 18 -10.869 -1.773 0.915 1.00 0.00 N ATOM 253 CA GLN A 18 -11.732 -2.324 -0.173 1.00 0.00 C ATOM 254 C GLN A 18 -12.637 -3.412 0.399 1.00 0.00 C ATOM 255 O GLN A 18 -13.730 -3.643 -0.077 1.00 0.00 O ATOM 256 CB GLN A 18 -10.754 -2.936 -1.175 1.00 0.00 C ATOM 257 CG GLN A 18 -10.100 -1.850 -2.036 1.00 0.00 C ATOM 258 CD GLN A 18 -9.864 -0.576 -1.218 1.00 0.00 C ATOM 259 OE1 GLN A 18 -8.892 -0.476 -0.498 1.00 0.00 O ATOM 260 NE2 GLN A 18 -10.717 0.410 -1.304 1.00 0.00 N ATOM 0 H GLN A 18 -9.868 -1.778 0.717 1.00 0.00 H new ATOM 0 HA GLN A 18 -12.369 -1.566 -0.629 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -9.985 -3.496 -0.643 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -11.279 -3.645 -1.815 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -9.152 -2.215 -2.431 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -10.737 -1.625 -2.892 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -11.534 0.326 -1.909 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -10.566 1.263 -0.766 1.00 0.00 H new ATOM 269 N ASP A 19 -12.160 -4.075 1.420 1.00 0.00 N ATOM 270 CA ASP A 19 -12.936 -5.176 2.086 1.00 0.00 C ATOM 271 C ASP A 19 -12.768 -6.496 1.327 1.00 0.00 C ATOM 272 O ASP A 19 -13.687 -7.284 1.224 1.00 0.00 O ATOM 273 CB ASP A 19 -14.407 -4.744 2.097 1.00 0.00 C ATOM 274 CG ASP A 19 -14.511 -3.263 2.466 1.00 0.00 C ATOM 275 OD1 ASP A 19 -14.230 -2.936 3.607 1.00 0.00 O ATOM 276 OD2 ASP A 19 -14.870 -2.481 1.602 1.00 0.00 O ATOM 0 H ASP A 19 -11.244 -3.899 1.833 1.00 0.00 H new ATOM 0 HA ASP A 19 -12.573 -5.342 3.100 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -14.853 -4.916 1.117 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -14.967 -5.346 2.812 1.00 0.00 H new ATOM 281 N LEU A 20 -11.595 -6.754 0.816 1.00 0.00 N ATOM 282 CA LEU A 20 -11.365 -8.038 0.090 1.00 0.00 C ATOM 283 C LEU A 20 -10.711 -9.038 1.038 1.00 0.00 C ATOM 284 O LEU A 20 -11.305 -10.019 1.441 1.00 0.00 O ATOM 285 CB LEU A 20 -10.395 -7.708 -1.052 1.00 0.00 C ATOM 286 CG LEU A 20 -10.983 -6.682 -2.035 1.00 0.00 C ATOM 287 CD1 LEU A 20 -10.704 -7.145 -3.466 1.00 0.00 C ATOM 288 CD2 LEU A 20 -12.500 -6.528 -1.848 1.00 0.00 C ATOM 0 H LEU A 20 -10.787 -6.134 0.869 1.00 0.00 H new ATOM 0 HA LEU A 20 -12.295 -8.468 -0.283 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -9.466 -7.319 -0.636 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -10.145 -8.622 -1.590 1.00 0.00 H new ATOM 0 HG LEU A 20 -10.514 -5.717 -1.841 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -11.118 -6.423 -4.169 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -9.628 -7.225 -3.619 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -11.167 -8.118 -3.630 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -12.882 -5.795 -2.559 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -12.987 -7.488 -2.020 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -12.709 -6.191 -0.833 1.00 0.00 H new ATOM 300 N SER A 21 -9.483 -8.786 1.395 1.00 0.00 N ATOM 301 CA SER A 21 -8.761 -9.707 2.321 1.00 0.00 C ATOM 302 C SER A 21 -7.281 -9.326 2.390 1.00 0.00 C ATOM 303 O SER A 21 -6.729 -8.774 1.461 1.00 0.00 O ATOM 304 CB SER A 21 -8.930 -11.097 1.710 1.00 0.00 C ATOM 305 OG SER A 21 -8.946 -10.985 0.293 1.00 0.00 O ATOM 0 H SER A 21 -8.944 -7.978 1.084 1.00 0.00 H new ATOM 0 HA SER A 21 -9.150 -9.661 3.338 1.00 0.00 H new ATOM 0 HB2 SER A 21 -8.115 -11.748 2.026 1.00 0.00 H new ATOM 0 HB3 SER A 21 -9.856 -11.552 2.061 1.00 0.00 H new ATOM 0 HG SER A 21 -9.053 -11.874 -0.104 1.00 0.00 H new ATOM 311 N LYS A 22 -6.631 -9.613 3.481 1.00 0.00 N ATOM 312 CA LYS A 22 -5.187 -9.262 3.598 1.00 0.00 C ATOM 313 C LYS A 22 -4.430 -9.712 2.347 1.00 0.00 C ATOM 314 O LYS A 22 -3.384 -9.188 2.018 1.00 0.00 O ATOM 315 CB LYS A 22 -4.694 -10.025 4.825 1.00 0.00 C ATOM 316 CG LYS A 22 -4.651 -9.085 6.030 1.00 0.00 C ATOM 317 CD LYS A 22 -4.228 -9.873 7.269 1.00 0.00 C ATOM 318 CE LYS A 22 -2.713 -9.763 7.454 1.00 0.00 C ATOM 319 NZ LYS A 22 -2.528 -8.734 8.515 1.00 0.00 N ATOM 0 H LYS A 22 -7.035 -10.074 4.296 1.00 0.00 H new ATOM 0 HA LYS A 22 -5.029 -8.188 3.695 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -5.354 -10.867 5.031 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -3.702 -10.436 4.636 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.950 -8.271 5.846 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -5.630 -8.633 6.189 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -4.741 -9.488 8.150 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -4.517 -10.919 7.164 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -2.281 -10.719 7.751 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -2.223 -9.466 6.527 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -1.513 -8.603 8.698 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -2.943 -7.833 8.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -2.999 -9.047 9.388 1.00 0.00 H new ATOM 333 N ASP A 23 -4.951 -10.680 1.647 1.00 0.00 N ATOM 334 CA ASP A 23 -4.264 -11.165 0.417 1.00 0.00 C ATOM 335 C ASP A 23 -4.605 -10.260 -0.768 1.00 0.00 C ATOM 336 O ASP A 23 -3.844 -10.136 -1.708 1.00 0.00 O ATOM 337 CB ASP A 23 -4.809 -12.577 0.193 1.00 0.00 C ATOM 338 CG ASP A 23 -4.331 -13.103 -1.162 1.00 0.00 C ATOM 339 OD1 ASP A 23 -5.015 -12.866 -2.144 1.00 0.00 O ATOM 340 OD2 ASP A 23 -3.287 -13.735 -1.195 1.00 0.00 O ATOM 0 H ASP A 23 -5.824 -11.157 1.873 1.00 0.00 H new ATOM 0 HA ASP A 23 -3.179 -11.159 0.517 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -4.472 -13.239 0.991 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -5.898 -12.567 0.227 1.00 0.00 H new ATOM 345 N TRP A 24 -5.744 -9.625 -0.730 1.00 0.00 N ATOM 346 CA TRP A 24 -6.135 -8.727 -1.852 1.00 0.00 C ATOM 347 C TRP A 24 -5.061 -7.652 -2.065 1.00 0.00 C ATOM 348 O TRP A 24 -4.579 -7.454 -3.162 1.00 0.00 O ATOM 349 CB TRP A 24 -7.475 -8.112 -1.408 1.00 0.00 C ATOM 350 CG TRP A 24 -7.588 -6.689 -1.868 1.00 0.00 C ATOM 351 CD1 TRP A 24 -7.910 -5.638 -1.081 1.00 0.00 C ATOM 352 CD2 TRP A 24 -7.379 -6.152 -3.203 1.00 0.00 C ATOM 353 NE1 TRP A 24 -7.913 -4.489 -1.851 1.00 0.00 N ATOM 354 CE2 TRP A 24 -7.592 -4.755 -3.166 1.00 0.00 C ATOM 355 CE3 TRP A 24 -7.028 -6.737 -4.427 1.00 0.00 C ATOM 356 CZ2 TRP A 24 -7.462 -3.965 -4.308 1.00 0.00 C ATOM 357 CZ3 TRP A 24 -6.896 -5.948 -5.581 1.00 0.00 C ATOM 358 CH2 TRP A 24 -7.113 -4.564 -5.521 1.00 0.00 C ATOM 0 H TRP A 24 -6.421 -9.690 0.030 1.00 0.00 H new ATOM 0 HA TRP A 24 -6.232 -9.251 -2.803 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -8.301 -8.697 -1.814 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -7.558 -8.155 -0.322 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -8.129 -5.687 -0.025 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -8.126 -3.559 -1.491 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -6.858 -7.802 -4.483 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -7.630 -2.899 -4.255 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -6.626 -6.409 -6.519 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -7.010 -3.962 -6.412 1.00 0.00 H new ATOM 369 N CYS A 25 -4.689 -6.953 -1.028 1.00 0.00 N ATOM 370 CA CYS A 25 -3.657 -5.889 -1.185 1.00 0.00 C ATOM 371 C CYS A 25 -2.248 -6.479 -1.092 1.00 0.00 C ATOM 372 O CYS A 25 -1.336 -6.028 -1.758 1.00 0.00 O ATOM 373 CB CYS A 25 -3.898 -4.915 -0.036 1.00 0.00 C ATOM 374 SG CYS A 25 -2.675 -3.587 -0.130 1.00 0.00 S ATOM 0 H CYS A 25 -5.053 -7.072 -0.083 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.731 -5.402 -2.157 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -4.906 -4.504 -0.095 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.820 -5.433 0.920 1.00 0.00 H new ATOM 379 N CYS A 26 -2.055 -7.480 -0.276 1.00 0.00 N ATOM 380 CA CYS A 26 -0.695 -8.080 -0.156 1.00 0.00 C ATOM 381 C CYS A 26 -0.093 -8.258 -1.551 1.00 0.00 C ATOM 382 O CYS A 26 1.090 -8.075 -1.757 1.00 0.00 O ATOM 383 CB CYS A 26 -0.913 -9.435 0.516 1.00 0.00 C ATOM 384 SG CYS A 26 0.606 -10.417 0.405 1.00 0.00 S ATOM 0 H CYS A 26 -2.774 -7.906 0.309 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.009 -7.457 0.417 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -1.192 -9.294 1.560 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -1.736 -9.963 0.035 1.00 0.00 H new ATOM 0 HG CYS A 26 0.421 -11.569 0.979 1.00 0.00 H new ATOM 389 N ASP A 27 -0.905 -8.601 -2.512 1.00 0.00 N ATOM 390 CA ASP A 27 -0.388 -8.776 -3.897 1.00 0.00 C ATOM 391 C ASP A 27 -0.389 -7.431 -4.632 1.00 0.00 C ATOM 392 O ASP A 27 0.403 -7.203 -5.525 1.00 0.00 O ATOM 393 CB ASP A 27 -1.358 -9.753 -4.564 1.00 0.00 C ATOM 394 CG ASP A 27 -0.597 -10.616 -5.571 1.00 0.00 C ATOM 395 OD1 ASP A 27 0.140 -10.055 -6.366 1.00 0.00 O ATOM 396 OD2 ASP A 27 -0.764 -11.824 -5.531 1.00 0.00 O ATOM 0 H ASP A 27 -1.905 -8.768 -2.398 1.00 0.00 H new ATOM 0 HA ASP A 27 0.636 -9.148 -3.912 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -1.831 -10.384 -3.811 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -2.155 -9.205 -5.067 1.00 0.00 H new ATOM 401 N PHE A 28 -1.272 -6.538 -4.267 1.00 0.00 N ATOM 402 CA PHE A 28 -1.317 -5.214 -4.955 1.00 0.00 C ATOM 403 C PHE A 28 0.036 -4.509 -4.818 1.00 0.00 C ATOM 404 O PHE A 28 0.735 -4.308 -5.791 1.00 0.00 O ATOM 405 CB PHE A 28 -2.420 -4.429 -4.238 1.00 0.00 C ATOM 406 CG PHE A 28 -2.211 -2.946 -4.440 1.00 0.00 C ATOM 407 CD1 PHE A 28 -2.101 -2.422 -5.733 1.00 0.00 C ATOM 408 CD2 PHE A 28 -2.117 -2.097 -3.331 1.00 0.00 C ATOM 409 CE1 PHE A 28 -1.900 -1.048 -5.916 1.00 0.00 C ATOM 410 CE2 PHE A 28 -1.916 -0.726 -3.513 1.00 0.00 C ATOM 411 CZ PHE A 28 -1.807 -0.201 -4.806 1.00 0.00 C ATOM 0 H PHE A 28 -1.961 -6.667 -3.526 1.00 0.00 H new ATOM 0 HA PHE A 28 -1.520 -5.304 -6.022 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -3.396 -4.723 -4.623 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -2.413 -4.664 -3.174 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -2.171 -3.077 -6.589 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -2.200 -2.502 -2.333 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -1.817 -0.642 -6.913 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -1.845 -0.072 -2.657 1.00 0.00 H new ATOM 0 HZ PHE A 28 -1.651 0.858 -4.947 1.00 0.00 H new ATOM 421 N VAL A 29 0.422 -4.144 -3.625 1.00 0.00 N ATOM 422 CA VAL A 29 1.746 -3.471 -3.468 1.00 0.00 C ATOM 423 C VAL A 29 2.815 -4.360 -4.103 1.00 0.00 C ATOM 424 O VAL A 29 3.762 -3.889 -4.701 1.00 0.00 O ATOM 425 CB VAL A 29 1.982 -3.278 -1.953 1.00 0.00 C ATOM 426 CG1 VAL A 29 1.330 -4.399 -1.139 1.00 0.00 C ATOM 427 CG2 VAL A 29 3.485 -3.262 -1.659 1.00 0.00 C ATOM 0 H VAL A 29 -0.110 -4.279 -2.765 1.00 0.00 H new ATOM 0 HA VAL A 29 1.783 -2.499 -3.960 1.00 0.00 H new ATOM 0 HB VAL A 29 1.530 -2.329 -1.665 1.00 0.00 H new ATOM 0 HG11 VAL A 29 1.515 -4.233 -0.078 1.00 0.00 H new ATOM 0 HG12 VAL A 29 0.256 -4.405 -1.323 1.00 0.00 H new ATOM 0 HG13 VAL A 29 1.754 -5.358 -1.436 1.00 0.00 H new ATOM 0 HG21 VAL A 29 3.645 -3.126 -0.589 1.00 0.00 H new ATOM 0 HG22 VAL A 29 3.928 -4.207 -1.975 1.00 0.00 H new ATOM 0 HG23 VAL A 29 3.954 -2.442 -2.203 1.00 0.00 H new ATOM 437 N LYS A 30 2.649 -5.648 -3.996 1.00 0.00 N ATOM 438 CA LYS A 30 3.628 -6.587 -4.610 1.00 0.00 C ATOM 439 C LYS A 30 3.540 -6.486 -6.134 1.00 0.00 C ATOM 440 O LYS A 30 4.480 -6.778 -6.846 1.00 0.00 O ATOM 441 CB LYS A 30 3.183 -7.970 -4.143 1.00 0.00 C ATOM 442 CG LYS A 30 4.371 -8.931 -4.156 1.00 0.00 C ATOM 443 CD LYS A 30 4.276 -9.859 -2.945 1.00 0.00 C ATOM 444 CE LYS A 30 3.054 -10.770 -3.095 1.00 0.00 C ATOM 445 NZ LYS A 30 3.597 -12.068 -3.584 1.00 0.00 N ATOM 0 H LYS A 30 1.873 -6.093 -3.507 1.00 0.00 H new ATOM 0 HA LYS A 30 4.658 -6.372 -4.326 1.00 0.00 H new ATOM 0 HB2 LYS A 30 2.766 -7.907 -3.138 1.00 0.00 H new ATOM 0 HB3 LYS A 30 2.393 -8.346 -4.793 1.00 0.00 H new ATOM 0 HG2 LYS A 30 4.373 -9.514 -5.077 1.00 0.00 H new ATOM 0 HG3 LYS A 30 5.307 -8.373 -4.130 1.00 0.00 H new ATOM 0 HD2 LYS A 30 5.182 -10.459 -2.861 1.00 0.00 H new ATOM 0 HD3 LYS A 30 4.196 -9.273 -2.030 1.00 0.00 H new ATOM 0 HE2 LYS A 30 2.534 -10.893 -2.145 1.00 0.00 H new ATOM 0 HE3 LYS A 30 2.335 -10.353 -3.800 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 2.818 -12.745 -3.711 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 4.080 -11.922 -4.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 4.273 -12.445 -2.890 1.00 0.00 H new ATOM 459 N ASP A 31 2.406 -6.073 -6.634 1.00 0.00 N ATOM 460 CA ASP A 31 2.232 -5.946 -8.109 1.00 0.00 C ATOM 461 C ASP A 31 2.887 -4.656 -8.610 1.00 0.00 C ATOM 462 O ASP A 31 3.157 -4.500 -9.784 1.00 0.00 O ATOM 463 CB ASP A 31 0.718 -5.894 -8.320 1.00 0.00 C ATOM 464 CG ASP A 31 0.392 -6.219 -9.780 1.00 0.00 C ATOM 465 OD1 ASP A 31 0.569 -7.362 -10.166 1.00 0.00 O ATOM 466 OD2 ASP A 31 -0.031 -5.318 -10.485 1.00 0.00 O ATOM 0 H ASP A 31 1.589 -5.817 -6.080 1.00 0.00 H new ATOM 0 HA ASP A 31 2.695 -6.769 -8.654 1.00 0.00 H new ATOM 0 HB2 ASP A 31 0.224 -6.606 -7.659 1.00 0.00 H new ATOM 0 HB3 ASP A 31 0.339 -4.905 -8.064 1.00 0.00 H new ATOM 471 N ILE A 32 3.141 -3.728 -7.729 1.00 0.00 N ATOM 472 CA ILE A 32 3.777 -2.445 -8.156 1.00 0.00 C ATOM 473 C ILE A 32 5.293 -2.530 -7.968 1.00 0.00 C ATOM 474 O ILE A 32 5.992 -1.538 -8.020 1.00 0.00 O ATOM 475 CB ILE A 32 3.192 -1.352 -7.247 1.00 0.00 C ATOM 476 CG1 ILE A 32 1.771 -1.725 -6.794 1.00 0.00 C ATOM 477 CG2 ILE A 32 3.141 -0.031 -8.017 1.00 0.00 C ATOM 478 CD1 ILE A 32 1.119 -0.525 -6.103 1.00 0.00 C ATOM 0 H ILE A 32 2.937 -3.800 -6.732 1.00 0.00 H new ATOM 0 HA ILE A 32 3.583 -2.231 -9.207 1.00 0.00 H new ATOM 0 HB ILE A 32 3.827 -1.253 -6.367 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.174 -2.031 -7.653 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.807 -2.574 -6.112 1.00 0.00 H new ATOM 0 HG21 ILE A 32 2.727 0.748 -7.377 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.148 0.250 -8.325 1.00 0.00 H new ATOM 0 HG23 ILE A 32 2.512 -0.148 -8.899 1.00 0.00 H new ATOM 0 HD11 ILE A 32 0.112 -0.792 -5.783 1.00 0.00 H new ATOM 0 HD12 ILE A 32 1.712 -0.239 -5.234 1.00 0.00 H new ATOM 0 HD13 ILE A 32 1.068 0.312 -6.799 1.00 0.00 H new ATOM 490 N ARG A 33 5.807 -3.708 -7.739 1.00 0.00 N ATOM 491 CA ARG A 33 7.276 -3.852 -7.536 1.00 0.00 C ATOM 492 C ARG A 33 7.710 -3.059 -6.303 1.00 0.00 C ATOM 493 O ARG A 33 8.862 -2.710 -6.148 1.00 0.00 O ATOM 494 CB ARG A 33 7.913 -3.274 -8.801 1.00 0.00 C ATOM 495 CG ARG A 33 8.941 -4.262 -9.352 1.00 0.00 C ATOM 496 CD ARG A 33 9.795 -3.569 -10.414 1.00 0.00 C ATOM 497 NE ARG A 33 10.734 -4.619 -10.899 1.00 0.00 N ATOM 498 CZ ARG A 33 11.352 -4.469 -12.041 1.00 0.00 C ATOM 499 NH1 ARG A 33 11.146 -3.401 -12.764 1.00 0.00 N ATOM 500 NH2 ARG A 33 12.177 -5.388 -12.459 1.00 0.00 N ATOM 0 H ARG A 33 5.274 -4.576 -7.684 1.00 0.00 H new ATOM 0 HA ARG A 33 7.574 -4.888 -7.373 1.00 0.00 H new ATOM 0 HB2 ARG A 33 7.146 -3.076 -9.549 1.00 0.00 H new ATOM 0 HB3 ARG A 33 8.393 -2.321 -8.577 1.00 0.00 H new ATOM 0 HG2 ARG A 33 9.574 -4.632 -8.546 1.00 0.00 H new ATOM 0 HG3 ARG A 33 8.436 -5.126 -9.783 1.00 0.00 H new ATOM 0 HD2 ARG A 33 9.179 -3.185 -11.227 1.00 0.00 H new ATOM 0 HD3 ARG A 33 10.335 -2.720 -9.994 1.00 0.00 H new ATOM 0 HE ARG A 33 10.895 -5.456 -10.339 1.00 0.00 H new ATOM 0 HH11 ARG A 33 10.501 -2.681 -12.438 1.00 0.00 H new ATOM 0 HH12 ARG A 33 11.630 -3.287 -13.655 1.00 0.00 H new ATOM 0 HH21 ARG A 33 12.339 -6.222 -11.895 1.00 0.00 H new ATOM 0 HH22 ARG A 33 12.660 -5.273 -13.350 1.00 0.00 H new ATOM 514 N MET A 34 6.788 -2.770 -5.426 1.00 0.00 N ATOM 515 CA MET A 34 7.137 -2.000 -4.200 1.00 0.00 C ATOM 516 C MET A 34 8.005 -2.853 -3.271 1.00 0.00 C ATOM 517 O MET A 34 8.485 -3.903 -3.647 1.00 0.00 O ATOM 518 CB MET A 34 5.798 -1.681 -3.539 1.00 0.00 C ATOM 519 CG MET A 34 5.117 -0.539 -4.293 1.00 0.00 C ATOM 520 SD MET A 34 5.715 1.045 -3.654 1.00 0.00 S ATOM 521 CE MET A 34 4.989 2.092 -4.939 1.00 0.00 C ATOM 0 H MET A 34 5.806 -3.035 -5.506 1.00 0.00 H new ATOM 0 HA MET A 34 7.705 -1.097 -4.426 1.00 0.00 H new ATOM 0 HB2 MET A 34 5.159 -2.564 -3.541 1.00 0.00 H new ATOM 0 HB3 MET A 34 5.952 -1.402 -2.497 1.00 0.00 H new ATOM 0 HG2 MET A 34 5.328 -0.616 -5.360 1.00 0.00 H new ATOM 0 HG3 MET A 34 4.035 -0.606 -4.176 1.00 0.00 H new ATOM 0 HE1 MET A 34 5.236 3.135 -4.741 1.00 0.00 H new ATOM 0 HE2 MET A 34 5.387 1.803 -5.912 1.00 0.00 H new ATOM 0 HE3 MET A 34 3.906 1.970 -4.939 1.00 0.00 H new ATOM 531 N ASN A 35 8.208 -2.410 -2.061 1.00 0.00 N ATOM 532 CA ASN A 35 9.046 -3.200 -1.112 1.00 0.00 C ATOM 533 C ASN A 35 8.152 -3.967 -0.135 1.00 0.00 C ATOM 534 O ASN A 35 7.555 -3.387 0.749 1.00 0.00 O ATOM 535 CB ASN A 35 9.891 -2.163 -0.370 1.00 0.00 C ATOM 536 CG ASN A 35 11.370 -2.543 -0.468 1.00 0.00 C ATOM 537 OD1 ASN A 35 11.861 -2.853 -1.535 1.00 0.00 O ATOM 538 ND2 ASN A 35 12.106 -2.530 0.610 1.00 0.00 N ATOM 0 H ASN A 35 7.832 -1.538 -1.688 1.00 0.00 H new ATOM 0 HA ASN A 35 9.666 -3.938 -1.621 1.00 0.00 H new ATOM 0 HB2 ASN A 35 9.730 -1.174 -0.798 1.00 0.00 H new ATOM 0 HB3 ASN A 35 9.587 -2.111 0.675 1.00 0.00 H new ATOM 0 HD21 ASN A 35 13.093 -2.780 0.556 1.00 0.00 H new ATOM 0 HD22 ASN A 35 11.694 -2.270 1.506 1.00 0.00 H new ATOM 545 N PRO A 36 8.090 -5.256 -0.333 1.00 0.00 N ATOM 546 CA PRO A 36 7.259 -6.123 0.539 1.00 0.00 C ATOM 547 C PRO A 36 7.916 -6.313 1.904 1.00 0.00 C ATOM 548 O PRO A 36 8.958 -6.928 2.009 1.00 0.00 O ATOM 549 CB PRO A 36 7.213 -7.448 -0.207 1.00 0.00 C ATOM 550 CG PRO A 36 8.439 -7.458 -1.064 1.00 0.00 C ATOM 551 CD PRO A 36 8.779 -6.022 -1.377 1.00 0.00 C ATOM 0 HA PRO A 36 6.272 -5.700 0.728 1.00 0.00 H new ATOM 0 HB2 PRO A 36 7.210 -8.290 0.485 1.00 0.00 H new ATOM 0 HB3 PRO A 36 6.309 -7.529 -0.811 1.00 0.00 H new ATOM 0 HG2 PRO A 36 9.266 -7.945 -0.546 1.00 0.00 H new ATOM 0 HG3 PRO A 36 8.262 -8.020 -1.981 1.00 0.00 H new ATOM 0 HD2 PRO A 36 9.855 -5.852 -1.351 1.00 0.00 H new ATOM 0 HD3 PRO A 36 8.435 -5.739 -2.372 1.00 0.00 H new ATOM 559 N PRO A 37 7.278 -5.785 2.910 1.00 0.00 N ATOM 560 CA PRO A 37 7.808 -5.910 4.281 1.00 0.00 C ATOM 561 C PRO A 37 7.465 -7.284 4.865 1.00 0.00 C ATOM 562 O PRO A 37 6.336 -7.730 4.806 1.00 0.00 O ATOM 563 CB PRO A 37 7.094 -4.801 5.042 1.00 0.00 C ATOM 564 CG PRO A 37 5.821 -4.556 4.287 1.00 0.00 C ATOM 565 CD PRO A 37 6.027 -5.023 2.864 1.00 0.00 C ATOM 0 HA PRO A 37 8.893 -5.823 4.331 1.00 0.00 H new ATOM 0 HB2 PRO A 37 6.890 -5.099 6.070 1.00 0.00 H new ATOM 0 HB3 PRO A 37 7.704 -3.899 5.086 1.00 0.00 H new ATOM 0 HG2 PRO A 37 4.994 -5.095 4.749 1.00 0.00 H new ATOM 0 HG3 PRO A 37 5.563 -3.497 4.307 1.00 0.00 H new ATOM 0 HD2 PRO A 37 5.197 -5.642 2.524 1.00 0.00 H new ATOM 0 HD3 PRO A 37 6.099 -4.181 2.176 1.00 0.00 H new