USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 240 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 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= 0.98 K(o=0.98,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 178:sc= 1.2 (180deg=1.18) USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= 1.17 K(o=1.2,f=-6.6!) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot -27:sc= 0.465 USER MOD Single : A 16 LYS NZ :NH3+ -162:sc= -0.011 (180deg=-0.112) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.02) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ -172:sc= -0.0131 (180deg=-0.089) USER MOD ----------------------------------------------------------------- ATOM 24 N TYR A 3 -0.481 -4.390 -1.113 1.00 0.00 N ATOM 25 CA TYR A 3 -1.802 -4.751 -0.593 1.00 0.00 C ATOM 26 C TYR A 3 -2.587 -3.646 0.117 1.00 0.00 C ATOM 27 O TYR A 3 -2.703 -3.618 1.343 1.00 0.00 O ATOM 28 CB TYR A 3 -1.817 -6.116 0.108 1.00 0.00 C ATOM 29 CG TYR A 3 -0.603 -6.388 0.964 1.00 0.00 C ATOM 30 CD1 TYR A 3 0.507 -7.055 0.414 1.00 0.00 C ATOM 31 CD2 TYR A 3 -0.578 -5.960 2.302 1.00 0.00 C ATOM 32 CE1 TYR A 3 1.643 -7.301 1.204 1.00 0.00 C ATOM 33 CE2 TYR A 3 0.556 -6.205 3.094 1.00 0.00 C ATOM 34 CZ TYR A 3 1.666 -6.884 2.547 1.00 0.00 C ATOM 35 OH TYR A 3 2.717 -7.219 3.333 1.00 0.00 O ATOM 0 HA TYR A 3 -2.405 -4.877 -1.493 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -2.709 -6.181 0.731 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -1.898 -6.898 -0.647 1.00 0.00 H new ATOM 0 HD1 TYR A 3 0.486 -7.378 -0.616 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -1.429 -5.444 2.721 1.00 0.00 H new ATOM 0 HE1 TYR A 3 2.497 -7.809 0.781 1.00 0.00 H new ATOM 0 HE2 TYR A 3 0.579 -5.874 4.122 1.00 0.00 H new ATOM 0 HH TYR A 3 2.582 -6.854 4.233 1.00 0.00 H new ATOM 45 N CYS A 4 -3.175 -2.758 -0.686 1.00 0.00 N ATOM 46 CA CYS A 4 -4.116 -1.737 -0.221 1.00 0.00 C ATOM 47 C CYS A 4 -5.406 -1.633 -1.062 1.00 0.00 C ATOM 48 O CYS A 4 -6.377 -1.039 -0.607 1.00 0.00 O ATOM 49 CB CYS A 4 -3.374 -0.402 -0.039 1.00 0.00 C ATOM 50 SG CYS A 4 -2.349 0.216 -1.414 1.00 0.00 S ATOM 0 H CYS A 4 -3.009 -2.727 -1.692 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.494 -2.048 0.753 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -4.117 0.362 0.190 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.732 -0.496 0.837 1.00 0.00 H new ATOM 55 N GLN A 5 -5.473 -2.256 -2.247 1.00 0.00 N ATOM 56 CA GLN A 5 -6.733 -2.425 -2.989 1.00 0.00 C ATOM 57 C GLN A 5 -7.398 -3.761 -2.614 1.00 0.00 C ATOM 58 O GLN A 5 -8.592 -3.829 -2.329 1.00 0.00 O ATOM 59 CB GLN A 5 -6.445 -2.350 -4.499 1.00 0.00 C ATOM 60 CG GLN A 5 -7.732 -2.205 -5.335 1.00 0.00 C ATOM 61 CD GLN A 5 -7.683 -2.975 -6.653 1.00 0.00 C ATOM 62 OE1 GLN A 5 -8.448 -3.910 -6.875 1.00 0.00 O ATOM 63 NE2 GLN A 5 -6.682 -2.759 -7.479 1.00 0.00 N ATOM 0 H GLN A 5 -4.661 -2.655 -2.717 1.00 0.00 H new ATOM 0 HA GLN A 5 -7.426 -1.626 -2.724 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -5.787 -1.504 -4.699 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -5.912 -3.249 -4.810 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -8.581 -2.556 -4.748 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -7.904 -1.149 -5.545 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -6.038 -1.987 -7.309 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -6.550 -3.364 -8.290 1.00 0.00 H new ATOM 72 N LYS A 6 -6.597 -4.832 -2.560 1.00 0.00 N ATOM 73 CA LYS A 6 -7.017 -6.210 -2.264 1.00 0.00 C ATOM 74 C LYS A 6 -7.029 -6.537 -0.754 1.00 0.00 C ATOM 75 O LYS A 6 -6.801 -7.691 -0.382 1.00 0.00 O ATOM 76 CB LYS A 6 -6.107 -7.161 -3.068 1.00 0.00 C ATOM 77 CG LYS A 6 -6.839 -8.452 -3.461 1.00 0.00 C ATOM 78 CD LYS A 6 -5.884 -9.630 -3.701 1.00 0.00 C ATOM 79 CE LYS A 6 -5.821 -10.596 -2.510 1.00 0.00 C ATOM 80 NZ LYS A 6 -5.386 -9.969 -1.240 1.00 0.00 N1+ ATOM 0 H LYS A 6 -5.594 -4.760 -2.729 1.00 0.00 H new ATOM 0 HA LYS A 6 -8.055 -6.340 -2.569 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.755 -6.654 -3.967 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.226 -7.408 -2.476 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -7.545 -8.717 -2.674 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -7.421 -8.273 -4.365 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -6.203 -10.176 -4.589 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.884 -9.246 -3.905 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -6.806 -11.039 -2.364 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -5.138 -11.410 -2.753 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -5.402 -10.678 -0.479 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -4.420 -9.599 -1.348 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -6.030 -9.189 -1.000 1.00 0.00 H new ATOM 94 N TRP A 7 -7.117 -5.510 0.097 1.00 0.00 N ATOM 95 CA TRP A 7 -7.044 -5.601 1.560 1.00 0.00 C ATOM 96 C TRP A 7 -7.668 -4.331 2.169 1.00 0.00 C ATOM 97 O TRP A 7 -7.722 -3.285 1.515 1.00 0.00 O ATOM 98 CB TRP A 7 -5.569 -5.727 1.984 1.00 0.00 C ATOM 99 CG TRP A 7 -5.295 -6.478 3.254 1.00 0.00 C ATOM 100 CD1 TRP A 7 -5.834 -7.673 3.594 1.00 0.00 C ATOM 101 CD2 TRP A 7 -4.297 -6.196 4.288 1.00 0.00 C ATOM 102 NE1 TRP A 7 -5.273 -8.128 4.768 1.00 0.00 N ATOM 103 CE2 TRP A 7 -4.275 -7.287 5.208 1.00 0.00 C ATOM 104 CE3 TRP A 7 -3.383 -5.144 4.526 1.00 0.00 C ATOM 105 CZ2 TRP A 7 -3.369 -7.352 6.276 1.00 0.00 C ATOM 106 CZ3 TRP A 7 -2.460 -5.205 5.589 1.00 0.00 C ATOM 107 CH2 TRP A 7 -2.437 -6.314 6.453 1.00 0.00 C ATOM 0 H TRP A 7 -7.247 -4.552 -0.228 1.00 0.00 H new ATOM 0 HA TRP A 7 -7.590 -6.475 1.914 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -5.023 -6.214 1.176 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -5.157 -4.723 2.087 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -6.592 -8.193 3.028 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -5.561 -8.980 5.250 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -3.392 -4.278 3.881 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -3.387 -8.191 6.956 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -1.764 -4.393 5.741 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -1.708 -6.368 7.248 1.00 0.00 H new ATOM 118 N MET A 8 -8.113 -4.381 3.431 1.00 0.00 N ATOM 119 CA MET A 8 -8.856 -3.276 4.068 1.00 0.00 C ATOM 120 C MET A 8 -7.930 -2.197 4.640 1.00 0.00 C ATOM 121 O MET A 8 -7.663 -2.134 5.841 1.00 0.00 O ATOM 122 CB MET A 8 -9.876 -3.794 5.092 1.00 0.00 C ATOM 123 CG MET A 8 -10.775 -4.840 4.435 1.00 0.00 C ATOM 124 SD MET A 8 -12.313 -5.224 5.292 1.00 0.00 S ATOM 125 CE MET A 8 -12.566 -6.848 4.527 1.00 0.00 C ATOM 0 H MET A 8 -7.971 -5.185 4.042 1.00 0.00 H new ATOM 0 HA MET A 8 -9.428 -2.783 3.282 1.00 0.00 H new ATOM 0 HB2 MET A 8 -9.359 -4.229 5.947 1.00 0.00 H new ATOM 0 HB3 MET A 8 -10.478 -2.968 5.470 1.00 0.00 H new ATOM 0 HG2 MET A 8 -11.020 -4.497 3.430 1.00 0.00 H new ATOM 0 HG3 MET A 8 -10.204 -5.762 4.327 1.00 0.00 H new ATOM 0 HE1 MET A 8 -13.483 -7.293 4.913 1.00 0.00 H new ATOM 0 HE2 MET A 8 -12.645 -6.733 3.446 1.00 0.00 H new ATOM 0 HE3 MET A 8 -11.722 -7.496 4.762 1.00 0.00 H new ATOM 135 N GLN A 9 -7.423 -1.362 3.737 1.00 0.00 N ATOM 136 CA GLN A 9 -6.349 -0.375 3.910 1.00 0.00 C ATOM 137 C GLN A 9 -6.589 0.812 4.874 1.00 0.00 C ATOM 138 O GLN A 9 -5.870 1.804 4.779 1.00 0.00 O ATOM 139 CB GLN A 9 -6.032 0.154 2.507 1.00 0.00 C ATOM 140 CG GLN A 9 -7.206 0.966 1.916 1.00 0.00 C ATOM 141 CD GLN A 9 -6.755 2.302 1.355 1.00 0.00 C ATOM 142 OE1 GLN A 9 -6.633 2.462 0.153 1.00 0.00 O ATOM 143 NE2 GLN A 9 -6.252 3.192 2.180 1.00 0.00 N ATOM 0 H GLN A 9 -7.781 -1.354 2.782 1.00 0.00 H new ATOM 0 HA GLN A 9 -5.533 -0.904 4.403 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -5.142 0.782 2.549 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -5.802 -0.683 1.848 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -7.686 0.386 1.127 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -7.955 1.133 2.690 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -6.350 3.066 3.187 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -5.764 4.009 1.813 1.00 0.00 H new ATOM 152 N THR A 10 -7.639 0.795 5.695 1.00 0.00 N ATOM 153 CA THR A 10 -7.986 1.810 6.709 1.00 0.00 C ATOM 154 C THR A 10 -7.929 3.261 6.203 1.00 0.00 C ATOM 155 O THR A 10 -6.917 3.954 6.336 1.00 0.00 O ATOM 156 CB THR A 10 -7.145 1.641 7.985 1.00 0.00 C ATOM 157 OG1 THR A 10 -6.954 0.279 8.306 1.00 0.00 O ATOM 158 CG2 THR A 10 -7.869 2.277 9.166 1.00 0.00 C ATOM 0 H THR A 10 -8.314 0.031 5.675 1.00 0.00 H new ATOM 0 HA THR A 10 -9.033 1.623 6.947 1.00 0.00 H new ATOM 0 HB THR A 10 -6.182 2.116 7.798 1.00 0.00 H new ATOM 0 HG1 THR A 10 -6.414 0.208 9.121 1.00 0.00 H new ATOM 0 HG21 THR A 10 -7.270 2.155 10.068 1.00 0.00 H new ATOM 0 HG22 THR A 10 -8.020 3.339 8.971 1.00 0.00 H new ATOM 0 HG23 THR A 10 -8.836 1.792 9.304 1.00 0.00 H new ATOM 166 N CYS A 11 -9.035 3.737 5.626 1.00 0.00 N ATOM 167 CA CYS A 11 -9.169 5.044 4.959 1.00 0.00 C ATOM 168 C CYS A 11 -9.203 6.267 5.904 1.00 0.00 C ATOM 169 O CYS A 11 -10.045 7.155 5.764 1.00 0.00 O ATOM 170 CB CYS A 11 -10.399 4.994 4.053 1.00 0.00 C ATOM 171 SG CYS A 11 -10.311 3.732 2.764 1.00 0.00 S ATOM 0 H CYS A 11 -9.903 3.202 5.608 1.00 0.00 H new ATOM 0 HA CYS A 11 -8.261 5.203 4.377 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -11.282 4.812 4.666 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -10.532 5.969 3.584 1.00 0.00 H new ATOM 176 N ASP A 12 -8.285 6.313 6.865 1.00 0.00 N ATOM 177 CA ASP A 12 -8.055 7.456 7.737 1.00 0.00 C ATOM 178 C ASP A 12 -7.706 8.753 6.999 1.00 0.00 C ATOM 179 O ASP A 12 -6.993 8.723 5.998 1.00 0.00 O ATOM 180 CB ASP A 12 -7.006 7.092 8.799 1.00 0.00 C ATOM 181 CG ASP A 12 -7.540 6.094 9.827 1.00 0.00 C ATOM 182 OD1 ASP A 12 -6.783 5.210 10.281 1.00 0.00 O ATOM 183 OD2 ASP A 12 -8.733 6.203 10.190 1.00 0.00 O1- ATOM 0 H ASP A 12 -7.662 5.530 7.063 1.00 0.00 H new ATOM 0 HA ASP A 12 -9.003 7.677 8.227 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -6.128 6.670 8.309 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -6.681 7.998 9.311 1.00 0.00 H new ATOM 188 N SER A 13 -8.142 9.902 7.525 1.00 0.00 N ATOM 189 CA SER A 13 -7.996 11.210 6.855 1.00 0.00 C ATOM 190 C SER A 13 -6.544 11.661 6.587 1.00 0.00 C ATOM 191 O SER A 13 -6.331 12.660 5.903 1.00 0.00 O ATOM 192 CB SER A 13 -8.730 12.277 7.672 1.00 0.00 C ATOM 193 OG SER A 13 -8.774 13.514 6.983 1.00 0.00 O ATOM 0 H SER A 13 -8.609 9.957 8.430 1.00 0.00 H new ATOM 0 HA SER A 13 -8.436 11.084 5.866 1.00 0.00 H new ATOM 0 HB2 SER A 13 -9.745 11.941 7.885 1.00 0.00 H new ATOM 0 HB3 SER A 13 -8.231 12.411 8.632 1.00 0.00 H new ATOM 0 HG SER A 13 -8.010 13.575 6.372 1.00 0.00 H new ATOM 199 N GLU A 14 -5.534 10.962 7.107 1.00 0.00 N ATOM 200 CA GLU A 14 -4.107 11.167 6.801 1.00 0.00 C ATOM 201 C GLU A 14 -3.559 10.249 5.693 1.00 0.00 C ATOM 202 O GLU A 14 -2.348 10.242 5.452 1.00 0.00 O ATOM 203 CB GLU A 14 -3.300 10.949 8.084 1.00 0.00 C ATOM 204 CG GLU A 14 -3.482 12.075 9.106 1.00 0.00 C ATOM 205 CD GLU A 14 -2.932 11.696 10.484 1.00 0.00 C ATOM 206 OE1 GLU A 14 -2.628 10.502 10.724 1.00 0.00 O ATOM 207 OE2 GLU A 14 -2.845 12.596 11.352 1.00 0.00 O1- ATOM 0 H GLU A 14 -5.687 10.209 7.778 1.00 0.00 H new ATOM 0 HA GLU A 14 -4.008 12.185 6.423 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -3.598 10.003 8.537 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -2.243 10.863 7.831 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -2.978 12.973 8.749 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -4.541 12.318 9.193 1.00 0.00 H new ATOM 214 N ARG A 15 -4.401 9.398 5.089 1.00 0.00 N ATOM 215 CA ARG A 15 -3.978 8.323 4.183 1.00 0.00 C ATOM 216 C ARG A 15 -4.440 8.541 2.744 1.00 0.00 C ATOM 217 O ARG A 15 -5.521 9.059 2.463 1.00 0.00 O ATOM 218 CB ARG A 15 -4.483 6.959 4.694 1.00 0.00 C ATOM 219 CG ARG A 15 -3.405 5.873 4.515 1.00 0.00 C ATOM 220 CD ARG A 15 -4.107 4.525 4.277 1.00 0.00 C ATOM 221 NE ARG A 15 -3.203 3.491 4.796 1.00 0.00 N ATOM 222 CZ ARG A 15 -3.203 3.071 6.048 1.00 0.00 C ATOM 223 NH1 ARG A 15 -4.080 3.464 6.928 1.00 0.00 N ATOM 224 NH2 ARG A 15 -2.293 2.228 6.419 1.00 0.00 N1+ ATOM 0 H ARG A 15 -5.412 9.439 5.219 1.00 0.00 H new ATOM 0 HA ARG A 15 -2.888 8.335 4.176 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -4.754 7.038 5.747 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -5.385 6.674 4.153 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -2.757 6.117 3.673 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -2.771 5.819 5.400 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -5.069 4.492 4.788 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -4.304 4.372 3.216 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.534 3.072 4.150 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -4.809 4.126 6.661 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -4.037 3.110 7.884 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -1.596 1.902 5.749 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -2.273 1.890 7.381 1.00 0.00 H new ATOM 238 N LYS A 16 -3.657 7.974 1.829 1.00 0.00 N ATOM 239 CA LYS A 16 -4.029 7.693 0.437 1.00 0.00 C ATOM 240 C LYS A 16 -5.090 6.589 0.334 1.00 0.00 C ATOM 241 O LYS A 16 -5.007 5.594 1.057 1.00 0.00 O ATOM 242 CB LYS A 16 -2.756 7.295 -0.324 1.00 0.00 C ATOM 243 CG LYS A 16 -1.795 8.484 -0.491 1.00 0.00 C ATOM 244 CD LYS A 16 -0.378 8.022 -0.867 1.00 0.00 C ATOM 245 CE LYS A 16 0.268 8.986 -1.862 1.00 0.00 C ATOM 246 NZ LYS A 16 -0.342 8.832 -3.196 1.00 0.00 N1+ ATOM 0 H LYS A 16 -2.703 7.684 2.043 1.00 0.00 H new ATOM 0 HA LYS A 16 -4.473 8.587 -0.001 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.250 6.491 0.210 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.026 6.905 -1.305 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -2.176 9.154 -1.262 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.757 9.055 0.437 1.00 0.00 H new ATOM 0 HD2 LYS A 16 0.236 7.955 0.031 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.421 7.022 -1.299 1.00 0.00 H new ATOM 0 HE2 LYS A 16 0.146 10.012 -1.516 1.00 0.00 H new ATOM 0 HE3 LYS A 16 1.339 8.794 -1.921 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.284 9.249 -3.914 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.479 7.822 -3.400 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.262 9.317 -3.215 1.00 0.00 H new ATOM 260 N CYS A 17 -5.961 6.666 -0.672 1.00 0.00 N ATOM 261 CA CYS A 17 -6.563 5.462 -1.249 1.00 0.00 C ATOM 262 C CYS A 17 -5.565 4.801 -2.207 1.00 0.00 C ATOM 263 O CYS A 17 -5.013 5.483 -3.073 1.00 0.00 O ATOM 264 CB CYS A 17 -7.854 5.781 -2.002 1.00 0.00 C ATOM 265 SG CYS A 17 -8.426 4.384 -3.015 1.00 0.00 S ATOM 0 H CYS A 17 -6.264 7.540 -1.102 1.00 0.00 H new ATOM 0 HA CYS A 17 -6.808 4.784 -0.431 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.631 6.051 -1.287 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -7.694 6.649 -2.642 1.00 0.00 H new ATOM 270 N CYS A 18 -5.455 3.473 -2.165 1.00 0.00 N ATOM 271 CA CYS A 18 -4.530 2.668 -2.960 1.00 0.00 C ATOM 272 C CYS A 18 -4.548 2.971 -4.467 1.00 0.00 C ATOM 273 O CYS A 18 -3.488 3.218 -5.034 1.00 0.00 O ATOM 274 CB CYS A 18 -4.869 1.198 -2.729 1.00 0.00 C ATOM 275 SG CYS A 18 -3.506 0.064 -3.083 1.00 0.00 S ATOM 0 H CYS A 18 -6.035 2.904 -1.548 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.522 2.918 -2.629 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.178 1.066 -1.692 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.722 0.930 -3.352 1.00 0.00 H new ATOM 280 N GLU A 19 -5.725 3.108 -5.091 1.00 0.00 N ATOM 281 CA GLU A 19 -5.886 3.386 -6.537 1.00 0.00 C ATOM 282 C GLU A 19 -6.689 4.681 -6.820 1.00 0.00 C ATOM 283 O GLU A 19 -7.171 4.886 -7.932 1.00 0.00 O ATOM 284 CB GLU A 19 -6.555 2.195 -7.257 1.00 0.00 C ATOM 285 CG GLU A 19 -6.098 0.769 -6.927 1.00 0.00 C ATOM 286 CD GLU A 19 -4.757 0.329 -7.521 1.00 0.00 C ATOM 287 OE1 GLU A 19 -3.905 1.168 -7.909 1.00 0.00 O ATOM 288 OE2 GLU A 19 -4.550 -0.908 -7.570 1.00 0.00 O1- ATOM 0 H GLU A 19 -6.616 3.028 -4.600 1.00 0.00 H new ATOM 0 HA GLU A 19 -4.879 3.533 -6.928 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -7.625 2.251 -7.058 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -6.422 2.343 -8.329 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -6.040 0.671 -5.843 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -6.867 0.076 -7.269 1.00 0.00 H new ATOM 295 N GLY A 20 -6.942 5.530 -5.817 1.00 0.00 N ATOM 296 CA GLY A 20 -7.800 6.723 -5.960 1.00 0.00 C ATOM 297 C GLY A 20 -9.311 6.447 -6.094 1.00 0.00 C ATOM 298 O GLY A 20 -10.071 7.342 -6.470 1.00 0.00 O ATOM 0 H GLY A 20 -6.559 5.413 -4.879 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -7.642 7.367 -5.095 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -7.472 7.281 -6.837 1.00 0.00 H new ATOM 302 N MET A 21 -9.754 5.226 -5.780 1.00 0.00 N ATOM 303 CA MET A 21 -11.163 4.817 -5.653 1.00 0.00 C ATOM 304 C MET A 21 -11.841 5.503 -4.443 1.00 0.00 C ATOM 305 O MET A 21 -11.202 6.232 -3.681 1.00 0.00 O ATOM 306 CB MET A 21 -11.256 3.279 -5.519 1.00 0.00 C ATOM 307 CG MET A 21 -10.484 2.503 -6.588 1.00 0.00 C ATOM 308 SD MET A 21 -11.258 2.479 -8.217 1.00 0.00 S ATOM 309 CE MET A 21 -9.784 2.274 -9.254 1.00 0.00 C ATOM 0 H MET A 21 -9.111 4.455 -5.598 1.00 0.00 H new ATOM 0 HA MET A 21 -11.691 5.132 -6.553 1.00 0.00 H new ATOM 0 HB2 MET A 21 -10.883 2.989 -4.537 1.00 0.00 H new ATOM 0 HB3 MET A 21 -12.305 2.986 -5.561 1.00 0.00 H new ATOM 0 HG2 MET A 21 -9.488 2.935 -6.682 1.00 0.00 H new ATOM 0 HG3 MET A 21 -10.355 1.475 -6.248 1.00 0.00 H new ATOM 0 HE1 MET A 21 -10.079 2.239 -10.303 1.00 0.00 H new ATOM 0 HE2 MET A 21 -9.108 3.114 -9.095 1.00 0.00 H new ATOM 0 HE3 MET A 21 -9.278 1.346 -8.988 1.00 0.00 H new ATOM 319 N VAL A 22 -13.134 5.245 -4.229 1.00 0.00 N ATOM 320 CA VAL A 22 -13.877 5.650 -3.017 1.00 0.00 C ATOM 321 C VAL A 22 -13.363 4.874 -1.795 1.00 0.00 C ATOM 322 O VAL A 22 -13.286 3.647 -1.849 1.00 0.00 O ATOM 323 CB VAL A 22 -15.387 5.418 -3.220 1.00 0.00 C ATOM 324 CG1 VAL A 22 -16.203 5.716 -1.961 1.00 0.00 C ATOM 325 CG2 VAL A 22 -15.933 6.305 -4.347 1.00 0.00 C ATOM 0 H VAL A 22 -13.711 4.740 -4.902 1.00 0.00 H new ATOM 0 HA VAL A 22 -13.714 6.713 -2.838 1.00 0.00 H new ATOM 0 HB VAL A 22 -15.490 4.363 -3.472 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -17.259 5.536 -2.161 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -15.871 5.067 -1.150 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -16.061 6.758 -1.673 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -17.000 6.122 -4.470 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -15.771 7.353 -4.096 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -15.416 6.071 -5.277 1.00 0.00 H new ATOM 335 N CYS A 23 -13.077 5.574 -0.687 1.00 0.00 N ATOM 336 CA CYS A 23 -12.325 5.042 0.458 1.00 0.00 C ATOM 337 C CYS A 23 -13.062 5.257 1.795 1.00 0.00 C ATOM 338 O CYS A 23 -13.143 6.386 2.281 1.00 0.00 O ATOM 339 CB CYS A 23 -10.935 5.709 0.473 1.00 0.00 C ATOM 340 SG CYS A 23 -9.550 4.770 1.192 1.00 0.00 S ATOM 0 H CYS A 23 -13.368 6.543 -0.560 1.00 0.00 H new ATOM 0 HA CYS A 23 -12.223 3.963 0.345 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -10.672 5.959 -0.555 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -11.021 6.649 1.018 1.00 0.00 H new ATOM 345 N ARG A 24 -13.532 4.171 2.428 1.00 0.00 N ATOM 346 CA ARG A 24 -14.057 4.142 3.812 1.00 0.00 C ATOM 347 C ARG A 24 -13.776 2.787 4.463 1.00 0.00 C ATOM 348 O ARG A 24 -14.352 1.793 4.035 1.00 0.00 O ATOM 349 CB ARG A 24 -15.571 4.397 3.848 1.00 0.00 C ATOM 350 CG ARG A 24 -16.042 5.862 3.731 1.00 0.00 C ATOM 351 CD ARG A 24 -16.414 6.209 2.276 1.00 0.00 C ATOM 352 NE ARG A 24 -17.536 5.341 1.893 1.00 0.00 N ATOM 353 CZ ARG A 24 -18.342 5.561 0.875 1.00 0.00 C ATOM 354 NH1 ARG A 24 -18.360 6.660 0.186 1.00 0.00 N ATOM 355 NH2 ARG A 24 -19.164 4.639 0.484 1.00 0.00 N1+ ATOM 0 H ARG A 24 -13.560 3.255 1.980 1.00 0.00 H new ATOM 0 HA ARG A 24 -13.550 4.935 4.362 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -16.029 3.829 3.038 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -15.960 3.991 4.782 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -16.904 6.023 4.379 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -15.253 6.530 4.078 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -16.694 7.259 2.191 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -15.563 6.051 1.614 1.00 0.00 H new ATOM 0 HE ARG A 24 -17.703 4.507 2.457 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -17.723 7.420 0.422 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -19.012 6.764 -0.592 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -19.188 3.740 0.965 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -19.787 4.812 -0.305 1.00 0.00 H new ATOM 369 N LEU A 25 -12.826 2.728 5.405 1.00 0.00 N ATOM 370 CA LEU A 25 -12.173 1.510 5.948 1.00 0.00 C ATOM 371 C LEU A 25 -11.453 0.612 4.906 1.00 0.00 C ATOM 372 O LEU A 25 -10.442 -0.012 5.220 1.00 0.00 O ATOM 373 CB LEU A 25 -13.163 0.700 6.816 1.00 0.00 C ATOM 374 CG LEU A 25 -13.854 1.492 7.945 1.00 0.00 C ATOM 375 CD1 LEU A 25 -14.887 0.620 8.656 1.00 0.00 C ATOM 376 CD2 LEU A 25 -12.863 2.005 8.991 1.00 0.00 C ATOM 0 H LEU A 25 -12.464 3.576 5.841 1.00 0.00 H new ATOM 0 HA LEU A 25 -11.361 1.881 6.574 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -13.931 0.281 6.166 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -12.628 -0.140 7.259 1.00 0.00 H new ATOM 0 HG LEU A 25 -14.333 2.347 7.468 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -15.364 1.195 9.449 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -15.641 0.293 7.940 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -14.393 -0.251 9.086 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -13.401 2.555 9.763 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -12.342 1.161 9.443 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -12.139 2.665 8.513 1.00 0.00 H new ATOM 388 N TRP A 26 -11.877 0.640 3.646 1.00 0.00 N ATOM 389 CA TRP A 26 -11.362 -0.088 2.490 1.00 0.00 C ATOM 390 C TRP A 26 -11.537 0.734 1.204 1.00 0.00 C ATOM 391 O TRP A 26 -12.398 1.614 1.154 1.00 0.00 O ATOM 392 CB TRP A 26 -12.035 -1.472 2.394 1.00 0.00 C ATOM 393 CG TRP A 26 -13.489 -1.543 2.782 1.00 0.00 C ATOM 394 CD1 TRP A 26 -13.941 -1.805 4.033 1.00 0.00 C ATOM 395 CD2 TRP A 26 -14.667 -1.091 2.037 1.00 0.00 C ATOM 396 NE1 TRP A 26 -15.305 -1.613 4.093 1.00 0.00 N ATOM 397 CE2 TRP A 26 -15.810 -1.185 2.886 1.00 0.00 C ATOM 398 CE3 TRP A 26 -14.897 -0.641 0.718 1.00 0.00 C ATOM 399 CZ2 TRP A 26 -17.109 -0.904 2.440 1.00 0.00 C ATOM 400 CZ3 TRP A 26 -16.198 -0.363 0.253 1.00 0.00 C ATOM 401 CH2 TRP A 26 -17.307 -0.514 1.106 1.00 0.00 C ATOM 0 H TRP A 26 -12.666 1.230 3.383 1.00 0.00 H new ATOM 0 HA TRP A 26 -10.292 -0.249 2.617 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -11.938 -1.827 1.368 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -11.480 -2.166 3.025 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -13.323 -2.118 4.861 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -15.870 -1.769 4.928 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -14.058 -0.507 0.052 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -17.948 -0.987 3.115 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -16.345 -0.032 -0.764 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -18.305 -0.331 0.736 1.00 0.00 H new ATOM 412 N CYS A 27 -10.762 0.430 0.156 1.00 0.00 N ATOM 413 CA CYS A 27 -10.788 1.173 -1.112 1.00 0.00 C ATOM 414 C CYS A 27 -10.975 0.235 -2.319 1.00 0.00 C ATOM 415 O CYS A 27 -10.072 0.037 -3.131 1.00 0.00 O ATOM 416 CB CYS A 27 -9.588 2.127 -1.213 1.00 0.00 C ATOM 417 SG CYS A 27 -10.064 3.631 -2.096 1.00 0.00 S ATOM 0 H CYS A 27 -10.095 -0.342 0.163 1.00 0.00 H new ATOM 0 HA CYS A 27 -11.669 1.815 -1.129 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -9.229 2.380 -0.215 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -8.765 1.636 -1.733 1.00 0.00 H new ATOM 422 N LYS A 28 -12.148 -0.420 -2.345 1.00 0.00 N ATOM 423 CA LYS A 28 -12.499 -1.597 -3.165 1.00 0.00 C ATOM 424 C LYS A 28 -12.283 -1.371 -4.671 1.00 0.00 C ATOM 425 O LYS A 28 -11.288 -1.839 -5.220 1.00 0.00 O ATOM 426 CB LYS A 28 -13.938 -2.040 -2.806 1.00 0.00 C ATOM 427 CG LYS A 28 -14.372 -3.373 -3.441 1.00 0.00 C ATOM 428 CD LYS A 28 -15.901 -3.548 -3.384 1.00 0.00 C ATOM 429 CE LYS A 28 -16.385 -4.968 -3.730 1.00 0.00 C ATOM 430 NZ LYS A 28 -16.022 -5.951 -2.682 1.00 0.00 N1+ ATOM 0 H LYS A 28 -12.927 -0.124 -1.757 1.00 0.00 H new ATOM 0 HA LYS A 28 -11.815 -2.412 -2.927 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -14.019 -2.125 -1.722 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -14.633 -1.260 -3.117 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -14.038 -3.410 -4.478 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -13.889 -4.200 -2.921 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -16.248 -3.291 -2.383 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -16.363 -2.841 -4.073 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -17.467 -4.960 -3.860 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -15.952 -5.276 -4.682 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -16.453 -6.871 -2.905 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -14.988 -6.053 -2.645 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -16.370 -5.620 -1.760 1.00 0.00 H new ATOM 444 N LYS A 29 -13.251 -0.728 -5.332 1.00 0.00 N ATOM 445 CA LYS A 29 -13.217 -0.184 -6.702 1.00 0.00 C ATOM 446 C LYS A 29 -14.537 0.544 -6.967 1.00 0.00 C ATOM 447 O LYS A 29 -15.583 0.032 -6.571 1.00 0.00 O ATOM 448 CB LYS A 29 -12.987 -1.294 -7.751 1.00 0.00 C ATOM 449 CG LYS A 29 -11.568 -1.224 -8.355 1.00 0.00 C ATOM 450 CD LYS A 29 -11.085 -2.587 -8.868 1.00 0.00 C ATOM 451 CE LYS A 29 -11.991 -3.172 -9.955 1.00 0.00 C ATOM 452 NZ LYS A 29 -11.718 -2.614 -11.300 1.00 0.00 N1+ ATOM 0 H LYS A 29 -14.155 -0.558 -4.890 1.00 0.00 H new ATOM 0 HA LYS A 29 -12.381 0.510 -6.789 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -13.138 -2.269 -7.288 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -13.726 -1.201 -8.547 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -11.560 -0.506 -9.175 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -10.873 -0.855 -7.601 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -10.074 -2.483 -9.262 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -11.031 -3.285 -8.033 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -11.862 -4.254 -9.984 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -13.032 -2.982 -9.693 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -12.361 -3.047 -11.993 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -11.867 -1.585 -11.286 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -10.734 -2.818 -11.567 1.00 0.00 H new ATOM 466 N LYS A 30 -14.489 1.751 -7.548 1.00 0.00 N ATOM 467 CA LYS A 30 -15.681 2.583 -7.837 1.00 0.00 C ATOM 468 C LYS A 30 -15.385 3.724 -8.829 1.00 0.00 C ATOM 469 O LYS A 30 -15.782 4.865 -8.592 1.00 0.00 O ATOM 470 CB LYS A 30 -16.310 3.084 -6.507 1.00 0.00 C ATOM 471 CG LYS A 30 -17.693 3.751 -6.676 1.00 0.00 C ATOM 472 CD LYS A 30 -18.613 3.621 -5.452 1.00 0.00 C ATOM 473 CE LYS A 30 -19.066 2.188 -5.138 1.00 0.00 C ATOM 474 NZ LYS A 30 -19.764 1.554 -6.281 1.00 0.00 N1+ ATOM 0 H LYS A 30 -13.614 2.188 -7.837 1.00 0.00 H new ATOM 0 HA LYS A 30 -16.417 1.959 -8.343 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -16.406 2.241 -5.823 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -15.629 3.797 -6.041 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -17.548 4.809 -6.896 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -18.192 3.311 -7.539 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -18.095 4.023 -4.581 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -19.496 4.240 -5.611 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -18.198 1.587 -4.867 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -19.729 2.200 -4.273 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -20.168 0.644 -5.980 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -20.526 2.179 -6.612 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -19.088 1.393 -7.055 1.00 0.00 H new ATOM 488 N LEU A 31 -14.579 3.494 -9.870 1.00 0.00 N ATOM 489 CA LEU A 31 -14.006 4.575 -10.689 1.00 0.00 C ATOM 490 C LEU A 31 -13.944 4.244 -12.184 1.00 0.00 C ATOM 491 O LEU A 31 -13.791 3.090 -12.578 1.00 0.00 O ATOM 492 CB LEU A 31 -12.628 4.929 -10.108 1.00 0.00 C ATOM 493 CG LEU A 31 -11.921 6.173 -10.665 1.00 0.00 C ATOM 494 CD1 LEU A 31 -12.769 7.437 -10.536 1.00 0.00 C ATOM 495 CD2 LEU A 31 -10.651 6.402 -9.851 1.00 0.00 C ATOM 0 H LEU A 31 -14.304 2.559 -10.171 1.00 0.00 H new ATOM 0 HA LEU A 31 -14.665 5.441 -10.639 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -12.741 5.060 -9.032 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -11.970 4.073 -10.258 1.00 0.00 H new ATOM 0 HG LEU A 31 -11.724 5.993 -11.722 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -12.221 8.286 -10.945 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -13.701 7.308 -11.086 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -12.991 7.621 -9.485 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -10.130 7.282 -10.229 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -10.913 6.557 -8.804 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -10.001 5.531 -9.938 1.00 0.00 H new