USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 212 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 3 GLN : amide:sc= -0.847 X(o=-0.85,f=-0.36) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 CYS SG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ -164:sc= -0.0593 (180deg=-0.344) USER MOD Single : A 19 MET CE :methyl -159:sc= -0.14 (180deg=-0.681) USER MOD Single : A 26 LYS NZ :NH3+ 169:sc=-0.00884 (180deg=-0.136) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 34 N GLN A 3 -6.276 1.451 2.184 1.00 0.00 N ATOM 35 CA GLN A 3 -5.146 1.145 3.010 1.00 0.00 C ATOM 36 C GLN A 3 -4.053 2.110 2.616 1.00 0.00 C ATOM 37 O GLN A 3 -3.547 2.064 1.489 1.00 0.00 O ATOM 38 CB GLN A 3 -4.676 -0.304 2.813 1.00 0.00 C ATOM 39 CG GLN A 3 -5.722 -1.367 3.132 1.00 0.00 C ATOM 40 CD GLN A 3 -6.182 -1.363 4.577 1.00 0.00 C ATOM 41 OE1 GLN A 3 -7.330 -1.703 4.877 1.00 0.00 O ATOM 42 NE2 GLN A 3 -5.297 -1.053 5.481 1.00 0.00 N ATOM 0 HA GLN A 3 -5.409 1.244 4.063 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -4.355 -0.429 1.779 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -3.802 -0.476 3.441 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -6.587 -1.217 2.485 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -5.312 -2.349 2.894 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -4.356 -0.776 5.200 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -5.545 -1.087 6.470 1.00 0.00 H new ATOM 51 N LYS A 4 -3.766 3.026 3.505 1.00 0.00 N ATOM 52 CA LYS A 4 -2.820 4.093 3.262 1.00 0.00 C ATOM 53 C LYS A 4 -1.397 3.613 3.456 1.00 0.00 C ATOM 54 O LYS A 4 -1.168 2.581 4.078 1.00 0.00 O ATOM 55 CB LYS A 4 -3.076 5.230 4.249 1.00 0.00 C ATOM 56 CG LYS A 4 -4.493 5.768 4.259 1.00 0.00 C ATOM 57 CD LYS A 4 -4.643 6.821 5.334 1.00 0.00 C ATOM 58 CE LYS A 4 -6.064 7.341 5.433 1.00 0.00 C ATOM 59 NZ LYS A 4 -6.190 8.368 6.486 1.00 0.00 N ATOM 0 H LYS A 4 -4.188 3.055 4.433 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.949 4.431 2.234 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -2.829 4.882 5.252 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -2.395 6.049 4.020 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -4.735 6.194 3.285 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -5.197 4.955 4.435 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -4.344 6.402 6.295 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -3.968 7.651 5.124 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -6.367 7.762 4.474 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -6.742 6.514 5.646 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -7.174 8.703 6.528 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -5.924 7.958 7.404 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -5.561 9.167 6.269 1.00 0.00 H new ATOM 73 N TRP A 5 -0.459 4.418 2.972 1.00 0.00 N ATOM 74 CA TRP A 5 1.001 4.214 3.094 1.00 0.00 C ATOM 75 C TRP A 5 1.410 4.070 4.561 1.00 0.00 C ATOM 76 O TRP A 5 2.406 3.438 4.897 1.00 0.00 O ATOM 77 CB TRP A 5 1.731 5.427 2.462 1.00 0.00 C ATOM 78 CG TRP A 5 1.259 6.745 3.025 1.00 0.00 C ATOM 79 CD1 TRP A 5 1.759 7.410 4.108 1.00 0.00 C ATOM 80 CD2 TRP A 5 0.165 7.536 2.546 1.00 0.00 C ATOM 81 NE1 TRP A 5 1.022 8.544 4.342 1.00 0.00 N ATOM 82 CE2 TRP A 5 0.051 8.648 3.390 1.00 0.00 C ATOM 83 CE3 TRP A 5 -0.731 7.404 1.482 1.00 0.00 C ATOM 84 CZ2 TRP A 5 -0.919 9.616 3.212 1.00 0.00 C ATOM 85 CZ3 TRP A 5 -1.692 8.371 1.300 1.00 0.00 C ATOM 86 CH2 TRP A 5 -1.780 9.463 2.162 1.00 0.00 C ATOM 0 H TRP A 5 -0.692 5.269 2.461 1.00 0.00 H new ATOM 0 HA TRP A 5 1.277 3.297 2.574 1.00 0.00 H new ATOM 0 HB2 TRP A 5 2.804 5.328 2.629 1.00 0.00 H new ATOM 0 HB3 TRP A 5 1.574 5.420 1.383 1.00 0.00 H new ATOM 0 HD1 TRP A 5 2.608 7.091 4.694 1.00 0.00 H new ATOM 0 HE1 TRP A 5 1.176 9.203 5.105 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -0.670 6.557 0.814 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -0.994 10.463 3.878 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -2.388 8.283 0.478 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -2.547 10.205 1.996 1.00 0.00 H new ATOM 97 N MET A 6 0.609 4.673 5.413 1.00 0.00 N ATOM 98 CA MET A 6 0.781 4.658 6.848 1.00 0.00 C ATOM 99 C MET A 6 0.587 3.244 7.408 1.00 0.00 C ATOM 100 O MET A 6 1.160 2.879 8.432 1.00 0.00 O ATOM 101 CB MET A 6 -0.255 5.613 7.461 1.00 0.00 C ATOM 102 CG MET A 6 -0.268 5.652 8.975 1.00 0.00 C ATOM 103 SD MET A 6 -1.534 6.757 9.625 1.00 0.00 S ATOM 104 CE MET A 6 -1.294 6.526 11.385 1.00 0.00 C ATOM 0 H MET A 6 -0.208 5.205 5.114 1.00 0.00 H new ATOM 0 HA MET A 6 1.792 4.977 7.099 1.00 0.00 H new ATOM 0 HB2 MET A 6 -0.066 6.619 7.088 1.00 0.00 H new ATOM 0 HB3 MET A 6 -1.246 5.324 7.111 1.00 0.00 H new ATOM 0 HG2 MET A 6 -0.436 4.646 9.360 1.00 0.00 H new ATOM 0 HG3 MET A 6 0.709 5.972 9.336 1.00 0.00 H new ATOM 0 HE1 MET A 6 -2.005 7.144 11.933 1.00 0.00 H new ATOM 0 HE2 MET A 6 -1.453 5.478 11.639 1.00 0.00 H new ATOM 0 HE3 MET A 6 -0.278 6.815 11.655 1.00 0.00 H new ATOM 114 N TRP A 7 -0.190 2.459 6.714 1.00 0.00 N ATOM 115 CA TRP A 7 -0.541 1.129 7.155 1.00 0.00 C ATOM 116 C TRP A 7 0.174 0.089 6.300 1.00 0.00 C ATOM 117 O TRP A 7 1.100 0.420 5.538 1.00 0.00 O ATOM 118 CB TRP A 7 -2.066 0.937 7.097 1.00 0.00 C ATOM 119 CG TRP A 7 -2.825 1.979 7.872 1.00 0.00 C ATOM 120 CD1 TRP A 7 -2.443 2.596 9.026 1.00 0.00 C ATOM 121 CD2 TRP A 7 -4.105 2.507 7.549 1.00 0.00 C ATOM 122 NE1 TRP A 7 -3.393 3.507 9.410 1.00 0.00 N ATOM 123 CE2 TRP A 7 -4.428 3.461 8.526 1.00 0.00 C ATOM 124 CE3 TRP A 7 -4.998 2.270 6.526 1.00 0.00 C ATOM 125 CZ2 TRP A 7 -5.615 4.176 8.497 1.00 0.00 C ATOM 126 CZ3 TRP A 7 -6.179 2.974 6.494 1.00 0.00 C ATOM 127 CH2 TRP A 7 -6.478 3.918 7.473 1.00 0.00 C ATOM 0 H TRP A 7 -0.603 2.722 5.819 1.00 0.00 H new ATOM 0 HA TRP A 7 -0.221 0.999 8.189 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -2.389 0.961 6.056 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -2.316 -0.050 7.486 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -1.526 2.396 9.560 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -3.334 4.119 10.224 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -4.773 1.542 5.761 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -5.847 4.909 9.256 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -6.885 2.792 5.697 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -7.412 4.457 7.420 1.00 0.00 H new ATOM 138 N THR A 8 -0.215 -1.148 6.435 1.00 0.00 N ATOM 139 CA THR A 8 0.413 -2.227 5.724 1.00 0.00 C ATOM 140 C THR A 8 -0.664 -3.011 4.952 1.00 0.00 C ATOM 141 O THR A 8 -1.861 -2.846 5.250 1.00 0.00 O ATOM 142 CB THR A 8 1.136 -3.149 6.745 1.00 0.00 C ATOM 143 OG1 THR A 8 0.202 -3.591 7.755 1.00 0.00 O ATOM 144 CG2 THR A 8 2.273 -2.408 7.445 1.00 0.00 C ATOM 0 H THR A 8 -0.980 -1.438 7.044 1.00 0.00 H new ATOM 0 HA THR A 8 1.146 -1.843 5.014 1.00 0.00 H new ATOM 0 HB THR A 8 1.540 -3.999 6.195 1.00 0.00 H new ATOM 0 HG1 THR A 8 0.663 -4.173 8.395 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.761 -3.077 8.154 1.00 0.00 H new ATOM 0 HG22 THR A 8 2.999 -2.072 6.704 1.00 0.00 H new ATOM 0 HG23 THR A 8 1.872 -1.546 7.977 1.00 0.00 H new ATOM 152 N CYS A 9 -0.296 -3.837 3.958 1.00 0.00 N ATOM 153 CA CYS A 9 -1.342 -4.589 3.297 1.00 0.00 C ATOM 154 C CYS A 9 -0.994 -6.058 3.265 1.00 0.00 C ATOM 155 O CYS A 9 0.085 -6.459 3.748 1.00 0.00 O ATOM 156 CB CYS A 9 -1.599 -4.071 1.888 1.00 0.00 C ATOM 157 SG CYS A 9 -0.274 -4.416 0.717 1.00 0.00 S ATOM 0 H CYS A 9 0.655 -3.987 3.621 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.260 -4.456 3.870 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.523 -4.513 1.514 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.757 -2.993 1.933 1.00 0.00 H new ATOM 162 N ASP A 10 -1.886 -6.851 2.726 1.00 0.00 N ATOM 163 CA ASP A 10 -1.695 -8.278 2.589 1.00 0.00 C ATOM 164 C ASP A 10 -2.428 -8.656 1.310 1.00 0.00 C ATOM 165 O ASP A 10 -2.707 -7.772 0.514 1.00 0.00 O ATOM 166 CB ASP A 10 -2.307 -8.974 3.801 1.00 0.00 C ATOM 167 CG ASP A 10 -1.781 -10.360 4.024 1.00 0.00 C ATOM 168 OD1 ASP A 10 -2.384 -11.329 3.530 1.00 0.00 O ATOM 169 OD2 ASP A 10 -0.747 -10.506 4.707 1.00 0.00 O ATOM 0 H ASP A 10 -2.780 -6.520 2.364 1.00 0.00 H new ATOM 0 HA ASP A 10 -0.646 -8.570 2.539 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -2.115 -8.374 4.690 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -3.389 -9.020 3.675 1.00 0.00 H new ATOM 174 N SER A 11 -2.762 -9.907 1.082 1.00 0.00 N ATOM 175 CA SER A 11 -3.496 -10.217 -0.134 1.00 0.00 C ATOM 176 C SER A 11 -4.971 -9.878 0.055 1.00 0.00 C ATOM 177 O SER A 11 -5.719 -9.686 -0.906 1.00 0.00 O ATOM 178 CB SER A 11 -3.298 -11.673 -0.570 1.00 0.00 C ATOM 179 OG SER A 11 -3.704 -12.596 0.434 1.00 0.00 O ATOM 0 H SER A 11 -2.551 -10.698 1.690 1.00 0.00 H new ATOM 0 HA SER A 11 -3.098 -9.602 -0.941 1.00 0.00 H new ATOM 0 HB2 SER A 11 -3.866 -11.858 -1.482 1.00 0.00 H new ATOM 0 HB3 SER A 11 -2.248 -11.839 -0.810 1.00 0.00 H new ATOM 0 HG SER A 11 -3.562 -13.511 0.114 1.00 0.00 H new ATOM 185 N GLU A 12 -5.368 -9.784 1.318 1.00 0.00 N ATOM 186 CA GLU A 12 -6.722 -9.448 1.687 1.00 0.00 C ATOM 187 C GLU A 12 -6.924 -7.935 1.639 1.00 0.00 C ATOM 188 O GLU A 12 -7.707 -7.433 0.825 1.00 0.00 O ATOM 189 CB GLU A 12 -7.046 -10.016 3.063 1.00 0.00 C ATOM 190 CG GLU A 12 -6.956 -11.528 3.107 1.00 0.00 C ATOM 191 CD GLU A 12 -7.254 -12.094 4.462 1.00 0.00 C ATOM 192 OE1 GLU A 12 -8.438 -12.081 4.884 1.00 0.00 O ATOM 193 OE2 GLU A 12 -6.326 -12.600 5.124 1.00 0.00 O ATOM 0 H GLU A 12 -4.750 -9.941 2.114 1.00 0.00 H new ATOM 0 HA GLU A 12 -7.412 -9.895 0.971 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -6.360 -9.594 3.797 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -8.051 -9.707 3.352 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -7.653 -11.949 2.382 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -5.956 -11.836 2.803 1.00 0.00 H new ATOM 200 N ARG A 13 -6.232 -7.212 2.492 1.00 0.00 N ATOM 201 CA ARG A 13 -6.281 -5.758 2.455 1.00 0.00 C ATOM 202 C ARG A 13 -5.286 -5.276 1.440 1.00 0.00 C ATOM 203 O ARG A 13 -4.115 -5.514 1.603 1.00 0.00 O ATOM 204 CB ARG A 13 -5.932 -5.147 3.814 1.00 0.00 C ATOM 205 CG ARG A 13 -6.933 -5.421 4.908 1.00 0.00 C ATOM 206 CD ARG A 13 -6.499 -4.790 6.228 1.00 0.00 C ATOM 207 NE ARG A 13 -5.262 -5.386 6.745 1.00 0.00 N ATOM 208 CZ ARG A 13 -4.391 -4.797 7.581 1.00 0.00 C ATOM 209 NH1 ARG A 13 -4.579 -3.542 7.982 1.00 0.00 N ATOM 210 NH2 ARG A 13 -3.341 -5.481 8.021 1.00 0.00 N ATOM 0 H ARG A 13 -5.630 -7.600 3.218 1.00 0.00 H new ATOM 0 HA ARG A 13 -7.295 -5.453 2.195 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.959 -5.526 4.128 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -5.830 -4.068 3.696 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -7.908 -5.029 4.618 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -7.048 -6.497 5.037 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -6.353 -3.719 6.087 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -7.294 -4.909 6.965 1.00 0.00 H new ATOM 0 HE ARG A 13 -5.043 -6.335 6.442 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -5.391 -3.018 7.654 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -3.912 -3.104 8.617 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -3.200 -6.447 7.724 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -2.675 -5.041 8.656 1.00 0.00 H new ATOM 224 N LYS A 14 -5.748 -4.640 0.393 1.00 0.00 N ATOM 225 CA LYS A 14 -4.857 -4.140 -0.647 1.00 0.00 C ATOM 226 C LYS A 14 -4.728 -2.635 -0.514 1.00 0.00 C ATOM 227 O LYS A 14 -5.651 -1.981 -0.042 1.00 0.00 O ATOM 228 CB LYS A 14 -5.410 -4.469 -2.041 1.00 0.00 C ATOM 229 CG LYS A 14 -5.666 -5.948 -2.293 1.00 0.00 C ATOM 230 CD LYS A 14 -6.175 -6.214 -3.717 1.00 0.00 C ATOM 231 CE LYS A 14 -7.480 -5.477 -4.022 1.00 0.00 C ATOM 232 NZ LYS A 14 -8.016 -5.828 -5.362 1.00 0.00 N ATOM 0 H LYS A 14 -6.737 -4.451 0.230 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.884 -4.618 -0.530 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.343 -3.924 -2.185 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.708 -4.103 -2.791 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.745 -6.508 -2.128 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.397 -6.316 -1.573 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.413 -5.908 -4.434 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -6.327 -7.285 -3.850 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -8.221 -5.720 -3.260 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -7.310 -4.402 -3.970 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -8.901 -5.307 -5.529 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -7.321 -5.573 -6.092 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -8.203 -6.850 -5.404 1.00 0.00 H new ATOM 246 N CYS A 15 -3.601 -2.089 -0.901 1.00 0.00 N ATOM 247 CA CYS A 15 -3.417 -0.642 -0.888 1.00 0.00 C ATOM 248 C CYS A 15 -4.096 -0.070 -2.130 1.00 0.00 C ATOM 249 O CYS A 15 -4.158 -0.752 -3.166 1.00 0.00 O ATOM 250 CB CYS A 15 -1.922 -0.290 -0.921 1.00 0.00 C ATOM 251 SG CYS A 15 -0.890 -1.247 0.240 1.00 0.00 S ATOM 0 H CYS A 15 -2.793 -2.617 -1.230 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.850 -0.224 0.021 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.548 -0.446 -1.933 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.807 0.771 -0.699 1.00 0.00 H new ATOM 256 N CYS A 16 -4.627 1.128 -2.045 1.00 0.00 N ATOM 257 CA CYS A 16 -5.246 1.743 -3.218 1.00 0.00 C ATOM 258 C CYS A 16 -4.199 2.190 -4.239 1.00 0.00 C ATOM 259 O CYS A 16 -3.000 2.280 -3.913 1.00 0.00 O ATOM 260 CB CYS A 16 -6.199 2.892 -2.845 1.00 0.00 C ATOM 261 SG CYS A 16 -7.768 2.346 -2.074 1.00 0.00 S ATOM 0 H CYS A 16 -4.648 1.695 -1.197 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.856 0.972 -3.688 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -5.686 3.567 -2.160 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -6.429 3.465 -3.744 1.00 0.00 H new ATOM 0 HG CYS A 16 -8.499 3.384 -1.795 1.00 0.00 H new ATOM 266 N LYS A 17 -4.653 2.417 -5.467 1.00 0.00 N ATOM 267 CA LYS A 17 -3.818 2.812 -6.588 1.00 0.00 C ATOM 268 C LYS A 17 -2.985 4.041 -6.247 1.00 0.00 C ATOM 269 O LYS A 17 -3.480 5.005 -5.667 1.00 0.00 O ATOM 270 CB LYS A 17 -4.687 3.060 -7.824 1.00 0.00 C ATOM 271 CG LYS A 17 -3.910 3.433 -9.071 1.00 0.00 C ATOM 272 CD LYS A 17 -4.828 3.614 -10.258 1.00 0.00 C ATOM 273 CE LYS A 17 -4.065 4.055 -11.497 1.00 0.00 C ATOM 274 NZ LYS A 17 -3.344 5.334 -11.283 1.00 0.00 N ATOM 0 H LYS A 17 -5.639 2.328 -5.713 1.00 0.00 H new ATOM 0 HA LYS A 17 -3.124 2.000 -6.807 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -5.270 2.162 -8.029 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -5.396 3.857 -7.601 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -3.355 4.354 -8.894 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -3.177 2.657 -9.291 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -5.346 2.677 -10.464 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -5.591 4.354 -10.018 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -3.352 3.280 -11.778 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -4.760 4.166 -12.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -3.068 5.735 -12.202 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -3.965 6.004 -10.786 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -2.493 5.161 -10.711 1.00 0.00 H new ATOM 288 N GLY A 18 -1.724 3.973 -6.582 1.00 0.00 N ATOM 289 CA GLY A 18 -0.795 5.024 -6.245 1.00 0.00 C ATOM 290 C GLY A 18 0.163 4.507 -5.216 1.00 0.00 C ATOM 291 O GLY A 18 1.254 5.056 -4.991 1.00 0.00 O ATOM 0 H GLY A 18 -1.311 3.193 -7.093 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -0.255 5.350 -7.134 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -1.330 5.892 -5.861 1.00 0.00 H new ATOM 295 N MET A 19 -0.251 3.439 -4.596 1.00 0.00 N ATOM 296 CA MET A 19 0.522 2.720 -3.636 1.00 0.00 C ATOM 297 C MET A 19 0.602 1.290 -4.092 1.00 0.00 C ATOM 298 O MET A 19 -0.327 0.788 -4.742 1.00 0.00 O ATOM 299 CB MET A 19 -0.125 2.814 -2.250 1.00 0.00 C ATOM 300 CG MET A 19 0.007 4.184 -1.603 1.00 0.00 C ATOM 301 SD MET A 19 -1.025 4.386 -0.139 1.00 0.00 S ATOM 302 CE MET A 19 -2.668 4.326 -0.861 1.00 0.00 C ATOM 0 H MET A 19 -1.173 3.033 -4.755 1.00 0.00 H new ATOM 0 HA MET A 19 1.523 3.144 -3.557 1.00 0.00 H new ATOM 0 HB2 MET A 19 -1.182 2.563 -2.335 1.00 0.00 H new ATOM 0 HB3 MET A 19 0.328 2.069 -1.596 1.00 0.00 H new ATOM 0 HG2 MET A 19 1.049 4.350 -1.330 1.00 0.00 H new ATOM 0 HG3 MET A 19 -0.257 4.949 -2.333 1.00 0.00 H new ATOM 0 HE1 MET A 19 -3.381 4.795 -0.183 1.00 0.00 H new ATOM 0 HE2 MET A 19 -2.667 4.859 -1.812 1.00 0.00 H new ATOM 0 HE3 MET A 19 -2.955 3.288 -1.027 1.00 0.00 H new ATOM 312 N VAL A 20 1.683 0.649 -3.796 1.00 0.00 N ATOM 313 CA VAL A 20 1.879 -0.706 -4.186 1.00 0.00 C ATOM 314 C VAL A 20 1.736 -1.578 -2.952 1.00 0.00 C ATOM 315 O VAL A 20 2.250 -1.237 -1.867 1.00 0.00 O ATOM 316 CB VAL A 20 3.261 -0.919 -4.905 1.00 0.00 C ATOM 317 CG1 VAL A 20 4.449 -0.552 -4.017 1.00 0.00 C ATOM 318 CG2 VAL A 20 3.397 -2.340 -5.439 1.00 0.00 C ATOM 0 H VAL A 20 2.460 1.054 -3.273 1.00 0.00 H new ATOM 0 HA VAL A 20 1.124 -0.988 -4.920 1.00 0.00 H new ATOM 0 HB VAL A 20 3.276 -0.233 -5.752 1.00 0.00 H new ATOM 0 HG11 VAL A 20 5.377 -0.718 -4.564 1.00 0.00 H new ATOM 0 HG12 VAL A 20 4.379 0.498 -3.731 1.00 0.00 H new ATOM 0 HG13 VAL A 20 4.439 -1.173 -3.121 1.00 0.00 H new ATOM 0 HG21 VAL A 20 4.364 -2.453 -5.930 1.00 0.00 H new ATOM 0 HG22 VAL A 20 3.325 -3.048 -4.613 1.00 0.00 H new ATOM 0 HG23 VAL A 20 2.600 -2.537 -6.156 1.00 0.00 H new ATOM 328 N CYS A 21 0.981 -2.634 -3.090 1.00 0.00 N ATOM 329 CA CYS A 21 0.717 -3.520 -1.998 1.00 0.00 C ATOM 330 C CYS A 21 1.979 -4.313 -1.677 1.00 0.00 C ATOM 331 O CYS A 21 2.528 -5.017 -2.527 1.00 0.00 O ATOM 332 CB CYS A 21 -0.468 -4.443 -2.323 1.00 0.00 C ATOM 333 SG CYS A 21 -1.175 -5.304 -0.875 1.00 0.00 S ATOM 0 H CYS A 21 0.532 -2.901 -3.966 1.00 0.00 H new ATOM 0 HA CYS A 21 0.439 -2.942 -1.117 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.252 -3.853 -2.798 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.144 -5.187 -3.050 1.00 0.00 H new ATOM 338 N ARG A 22 2.436 -4.165 -0.471 1.00 0.00 N ATOM 339 CA ARG A 22 3.645 -4.754 -0.011 1.00 0.00 C ATOM 340 C ARG A 22 3.472 -5.021 1.508 1.00 0.00 C ATOM 341 O ARG A 22 2.338 -4.823 2.082 1.00 0.00 O ATOM 342 CB ARG A 22 4.799 -3.737 -0.307 1.00 0.00 C ATOM 343 CG ARG A 22 6.229 -4.200 -0.051 1.00 0.00 C ATOM 344 CD ARG A 22 6.613 -5.372 -0.928 1.00 0.00 C ATOM 345 NE ARG A 22 7.987 -5.789 -0.674 1.00 0.00 N ATOM 346 CZ ARG A 22 8.700 -6.608 -1.448 1.00 0.00 C ATOM 347 NH1 ARG A 22 8.159 -7.154 -2.526 1.00 0.00 N ATOM 348 NH2 ARG A 22 9.954 -6.883 -1.129 1.00 0.00 N ATOM 0 H ARG A 22 1.957 -3.611 0.240 1.00 0.00 H new ATOM 0 HA ARG A 22 3.883 -5.697 -0.504 1.00 0.00 H new ATOM 0 HB2 ARG A 22 4.724 -3.439 -1.353 1.00 0.00 H new ATOM 0 HB3 ARG A 22 4.622 -2.844 0.293 1.00 0.00 H new ATOM 0 HG2 ARG A 22 6.915 -3.373 -0.231 1.00 0.00 H new ATOM 0 HG3 ARG A 22 6.337 -4.481 0.997 1.00 0.00 H new ATOM 0 HD2 ARG A 22 5.936 -6.206 -0.743 1.00 0.00 H new ATOM 0 HD3 ARG A 22 6.501 -5.098 -1.977 1.00 0.00 H new ATOM 0 HE ARG A 22 8.440 -5.424 0.164 1.00 0.00 H new ATOM 0 HH11 ARG A 22 7.190 -6.949 -2.770 1.00 0.00 H new ATOM 0 HH12 ARG A 22 8.711 -7.779 -3.113 1.00 0.00 H new ATOM 0 HH21 ARG A 22 10.371 -6.469 -0.295 1.00 0.00 H new ATOM 0 HH22 ARG A 22 10.504 -7.509 -1.717 1.00 0.00 H new ATOM 362 N LEU A 23 4.554 -5.475 2.160 1.00 0.00 N ATOM 363 CA LEU A 23 4.601 -5.700 3.612 1.00 0.00 C ATOM 364 C LEU A 23 4.073 -4.478 4.357 1.00 0.00 C ATOM 365 O LEU A 23 3.540 -4.590 5.457 1.00 0.00 O ATOM 366 CB LEU A 23 6.031 -6.011 4.057 1.00 0.00 C ATOM 367 CG LEU A 23 6.704 -7.203 3.374 1.00 0.00 C ATOM 368 CD1 LEU A 23 8.093 -7.427 3.938 1.00 0.00 C ATOM 369 CD2 LEU A 23 5.855 -8.456 3.512 1.00 0.00 C ATOM 0 H LEU A 23 5.430 -5.698 1.688 1.00 0.00 H new ATOM 0 HA LEU A 23 3.967 -6.555 3.849 1.00 0.00 H new ATOM 0 HB2 LEU A 23 6.644 -5.126 3.885 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.024 -6.190 5.132 1.00 0.00 H new ATOM 0 HG LEU A 23 6.800 -6.978 2.312 1.00 0.00 H new ATOM 0 HD11 LEU A 23 8.555 -8.279 3.439 1.00 0.00 H new ATOM 0 HD12 LEU A 23 8.700 -6.537 3.773 1.00 0.00 H new ATOM 0 HD13 LEU A 23 8.024 -7.626 5.007 1.00 0.00 H new ATOM 0 HD21 LEU A 23 6.354 -9.290 3.019 1.00 0.00 H new ATOM 0 HD22 LEU A 23 5.718 -8.688 4.568 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.883 -8.290 3.048 1.00 0.00 H new ATOM 381 N TRP A 24 4.227 -3.334 3.735 1.00 0.00 N ATOM 382 CA TRP A 24 3.647 -2.111 4.171 1.00 0.00 C ATOM 383 C TRP A 24 3.137 -1.431 2.906 1.00 0.00 C ATOM 384 O TRP A 24 3.594 -1.791 1.817 1.00 0.00 O ATOM 385 CB TRP A 24 4.667 -1.220 4.905 1.00 0.00 C ATOM 386 CG TRP A 24 5.681 -0.545 4.032 1.00 0.00 C ATOM 387 CD1 TRP A 24 5.653 0.749 3.645 1.00 0.00 C ATOM 388 CD2 TRP A 24 6.852 -1.119 3.439 1.00 0.00 C ATOM 389 NE1 TRP A 24 6.732 1.032 2.843 1.00 0.00 N ATOM 390 CE2 TRP A 24 7.484 -0.102 2.702 1.00 0.00 C ATOM 391 CE3 TRP A 24 7.423 -2.386 3.462 1.00 0.00 C ATOM 392 CZ2 TRP A 24 8.660 -0.321 1.993 1.00 0.00 C ATOM 393 CZ3 TRP A 24 8.585 -2.604 2.757 1.00 0.00 C ATOM 394 CH2 TRP A 24 9.194 -1.576 2.031 1.00 0.00 C ATOM 0 H TRP A 24 4.780 -3.238 2.884 1.00 0.00 H new ATOM 0 HA TRP A 24 2.847 -2.290 4.889 1.00 0.00 H new ATOM 0 HB2 TRP A 24 4.123 -0.455 5.458 1.00 0.00 H new ATOM 0 HB3 TRP A 24 5.194 -1.830 5.639 1.00 0.00 H new ATOM 0 HD1 TRP A 24 4.890 1.460 3.926 1.00 0.00 H new ATOM 0 HE1 TRP A 24 6.938 1.938 2.422 1.00 0.00 H new ATOM 0 HE3 TRP A 24 6.963 -3.186 4.023 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 9.133 0.472 1.433 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 9.034 -3.586 2.765 1.00 0.00 H new ATOM 0 HH2 TRP A 24 10.106 -1.779 1.489 1.00 0.00 H new ATOM 405 N CYS A 25 2.203 -0.518 3.008 1.00 0.00 N ATOM 406 CA CYS A 25 1.763 0.186 1.817 1.00 0.00 C ATOM 407 C CYS A 25 2.808 1.194 1.409 1.00 0.00 C ATOM 408 O CYS A 25 3.099 2.144 2.139 1.00 0.00 O ATOM 409 CB CYS A 25 0.397 0.852 1.994 1.00 0.00 C ATOM 410 SG CYS A 25 -1.016 -0.301 2.036 1.00 0.00 S ATOM 0 H CYS A 25 1.740 -0.246 3.875 1.00 0.00 H new ATOM 0 HA CYS A 25 1.640 -0.551 1.024 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.406 1.427 2.920 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.246 1.561 1.180 1.00 0.00 H new ATOM 415 N LYS A 26 3.397 0.967 0.275 1.00 0.00 N ATOM 416 CA LYS A 26 4.441 1.808 -0.211 1.00 0.00 C ATOM 417 C LYS A 26 3.941 2.567 -1.405 1.00 0.00 C ATOM 418 O LYS A 26 3.127 2.063 -2.134 1.00 0.00 O ATOM 419 CB LYS A 26 5.663 0.961 -0.593 1.00 0.00 C ATOM 420 CG LYS A 26 6.799 1.778 -1.159 1.00 0.00 C ATOM 421 CD LYS A 26 8.027 0.947 -1.453 1.00 0.00 C ATOM 422 CE LYS A 26 9.168 1.818 -1.966 1.00 0.00 C ATOM 423 NZ LYS A 26 9.691 2.734 -0.932 1.00 0.00 N ATOM 0 H LYS A 26 3.164 0.188 -0.341 1.00 0.00 H new ATOM 0 HA LYS A 26 4.739 2.511 0.567 1.00 0.00 H new ATOM 0 HB2 LYS A 26 6.014 0.423 0.288 1.00 0.00 H new ATOM 0 HB3 LYS A 26 5.363 0.211 -1.325 1.00 0.00 H new ATOM 0 HG2 LYS A 26 6.468 2.266 -2.076 1.00 0.00 H new ATOM 0 HG3 LYS A 26 7.060 2.567 -0.454 1.00 0.00 H new ATOM 0 HD2 LYS A 26 8.342 0.425 -0.549 1.00 0.00 H new ATOM 0 HD3 LYS A 26 7.786 0.185 -2.194 1.00 0.00 H new ATOM 0 HE2 LYS A 26 9.976 1.179 -2.323 1.00 0.00 H new ATOM 0 HE3 LYS A 26 8.821 2.400 -2.820 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 10.576 3.166 -1.267 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 8.991 3.480 -0.743 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 9.875 2.202 -0.058 1.00 0.00 H new ATOM 437 N LYS A 27 4.399 3.775 -1.584 1.00 0.00 N ATOM 438 CA LYS A 27 4.026 4.566 -2.737 1.00 0.00 C ATOM 439 C LYS A 27 4.586 3.916 -3.998 1.00 0.00 C ATOM 440 O LYS A 27 5.710 3.387 -4.004 1.00 0.00 O ATOM 441 CB LYS A 27 4.570 5.976 -2.592 1.00 0.00 C ATOM 442 CG LYS A 27 4.089 6.677 -1.333 1.00 0.00 C ATOM 443 CD LYS A 27 4.836 7.973 -1.091 1.00 0.00 C ATOM 444 CE LYS A 27 4.433 8.599 0.234 1.00 0.00 C ATOM 445 NZ LYS A 27 5.189 9.834 0.522 1.00 0.00 N ATOM 0 H LYS A 27 5.039 4.242 -0.942 1.00 0.00 H new ATOM 0 HA LYS A 27 2.939 4.615 -2.809 1.00 0.00 H new ATOM 0 HB2 LYS A 27 5.659 5.939 -2.586 1.00 0.00 H new ATOM 0 HB3 LYS A 27 4.276 6.563 -3.462 1.00 0.00 H new ATOM 0 HG2 LYS A 27 3.022 6.883 -1.416 1.00 0.00 H new ATOM 0 HG3 LYS A 27 4.220 6.016 -0.476 1.00 0.00 H new ATOM 0 HD2 LYS A 27 5.909 7.784 -1.095 1.00 0.00 H new ATOM 0 HD3 LYS A 27 4.632 8.671 -1.903 1.00 0.00 H new ATOM 0 HE2 LYS A 27 3.367 8.824 0.218 1.00 0.00 H new ATOM 0 HE3 LYS A 27 4.595 7.880 1.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 4.880 10.225 1.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 6.205 9.617 0.564 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 5.015 10.531 -0.230 1.00 0.00 H new