USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=8 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 Set 1.1: A 5 GLN : amide:sc= 0.327 K(o=1.2,f=-7.8!) USER MOD Set 1.2: A 6 LYS NZ :NH3+ 176:sc= 0.834 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 MET CE :methyl -177:sc= 0 (180deg=-0.0175) USER MOD Single : A 9 GLN : amide:sc= 0.0602 K(o=0.06,f=-9!) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 MET CE :methyl 168:sc= 0 (180deg=-0.104) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ -143:sc= 1.15 (180deg=0.212) USER MOD Single : A 30 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0582) USER MOD ----------------------------------------------------------------- ATOM 24 N TYR A 3 -0.245 -5.741 -0.387 1.00 0.00 N ATOM 25 CA TYR A 3 -1.507 -5.113 -0.769 1.00 0.00 C ATOM 26 C TYR A 3 -2.003 -3.976 0.131 1.00 0.00 C ATOM 27 O TYR A 3 -1.923 -4.076 1.357 1.00 0.00 O ATOM 28 CB TYR A 3 -2.649 -6.121 -0.987 1.00 0.00 C ATOM 29 CG TYR A 3 -2.784 -6.912 -2.278 1.00 0.00 C ATOM 30 CD1 TYR A 3 -2.351 -6.429 -3.531 1.00 0.00 C ATOM 31 CD2 TYR A 3 -3.519 -8.111 -2.220 1.00 0.00 C ATOM 32 CE1 TYR A 3 -2.624 -7.158 -4.707 1.00 0.00 C ATOM 33 CE2 TYR A 3 -3.812 -8.827 -3.391 1.00 0.00 C ATOM 34 CZ TYR A 3 -3.362 -8.359 -4.641 1.00 0.00 C ATOM 35 OH TYR A 3 -3.653 -9.055 -5.773 1.00 0.00 O ATOM 0 HA TYR A 3 -1.236 -4.652 -1.719 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -2.587 -6.848 -0.177 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -3.582 -5.574 -0.853 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -1.808 -5.497 -3.590 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -3.861 -8.483 -1.266 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -2.267 -6.796 -5.660 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -4.385 -9.741 -3.333 1.00 0.00 H new ATOM 0 HH TYR A 3 -4.166 -9.857 -5.541 1.00 0.00 H new ATOM 45 N CYS A 4 -2.652 -2.980 -0.467 1.00 0.00 N ATOM 46 CA CYS A 4 -3.349 -1.923 0.255 1.00 0.00 C ATOM 47 C CYS A 4 -4.851 -1.923 -0.056 1.00 0.00 C ATOM 48 O CYS A 4 -5.661 -2.271 0.804 1.00 0.00 O ATOM 49 CB CYS A 4 -2.616 -0.578 0.100 1.00 0.00 C ATOM 50 SG CYS A 4 -1.696 -0.173 -1.425 1.00 0.00 S ATOM 0 H CYS A 4 -2.708 -2.885 -1.481 1.00 0.00 H new ATOM 0 HA CYS A 4 -3.316 -2.122 1.326 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -3.358 0.207 0.242 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -1.910 -0.503 0.927 1.00 0.00 H new ATOM 55 N GLN A 5 -5.246 -1.654 -1.300 1.00 0.00 N ATOM 56 CA GLN A 5 -6.659 -1.682 -1.699 1.00 0.00 C ATOM 57 C GLN A 5 -7.263 -3.090 -1.566 1.00 0.00 C ATOM 58 O GLN A 5 -8.200 -3.287 -0.791 1.00 0.00 O ATOM 59 CB GLN A 5 -6.795 -1.033 -3.086 1.00 0.00 C ATOM 60 CG GLN A 5 -8.024 -1.441 -3.911 1.00 0.00 C ATOM 61 CD GLN A 5 -7.839 -2.707 -4.747 1.00 0.00 C ATOM 62 OE1 GLN A 5 -8.555 -3.692 -4.599 1.00 0.00 O ATOM 63 NE2 GLN A 5 -6.780 -2.821 -5.512 1.00 0.00 N ATOM 0 H GLN A 5 -4.605 -1.412 -2.056 1.00 0.00 H new ATOM 0 HA GLN A 5 -7.263 -1.086 -1.015 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -6.814 0.049 -2.957 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -5.901 -1.270 -3.664 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -8.866 -1.588 -3.235 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -8.288 -0.618 -4.575 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -6.165 -2.020 -5.655 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -6.571 -3.711 -5.964 1.00 0.00 H new ATOM 72 N LYS A 6 -6.624 -4.107 -2.164 1.00 0.00 N ATOM 73 CA LYS A 6 -7.069 -5.511 -2.103 1.00 0.00 C ATOM 74 C LYS A 6 -6.708 -6.225 -0.779 1.00 0.00 C ATOM 75 O LYS A 6 -6.760 -7.447 -0.690 1.00 0.00 O ATOM 76 CB LYS A 6 -6.634 -6.235 -3.396 1.00 0.00 C ATOM 77 CG LYS A 6 -7.322 -7.599 -3.595 1.00 0.00 C ATOM 78 CD LYS A 6 -7.632 -7.955 -5.060 1.00 0.00 C ATOM 79 CE LYS A 6 -9.032 -7.503 -5.509 1.00 0.00 C ATOM 80 NZ LYS A 6 -9.083 -6.111 -6.014 1.00 0.00 N1+ ATOM 0 H LYS A 6 -5.773 -3.978 -2.711 1.00 0.00 H new ATOM 0 HA LYS A 6 -8.158 -5.540 -2.073 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -6.854 -5.597 -4.252 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.554 -6.381 -3.376 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -6.685 -8.377 -3.173 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -8.253 -7.607 -3.028 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -6.884 -7.494 -5.705 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -7.546 -9.034 -5.191 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -9.386 -8.175 -6.290 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -9.720 -7.599 -4.669 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -10.041 -5.902 -6.360 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -8.841 -5.454 -5.245 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -8.402 -5.999 -6.792 1.00 0.00 H new ATOM 94 N TRP A 7 -6.422 -5.458 0.278 1.00 0.00 N ATOM 95 CA TRP A 7 -6.221 -5.940 1.655 1.00 0.00 C ATOM 96 C TRP A 7 -6.882 -5.008 2.697 1.00 0.00 C ATOM 97 O TRP A 7 -6.633 -5.098 3.896 1.00 0.00 O ATOM 98 CB TRP A 7 -4.722 -6.215 1.851 1.00 0.00 C ATOM 99 CG TRP A 7 -4.279 -6.872 3.123 1.00 0.00 C ATOM 100 CD1 TRP A 7 -3.797 -6.249 4.222 1.00 0.00 C ATOM 101 CD2 TRP A 7 -4.487 -8.260 3.522 1.00 0.00 C ATOM 102 NE1 TRP A 7 -3.618 -7.163 5.242 1.00 0.00 N ATOM 103 CE2 TRP A 7 -4.079 -8.412 4.881 1.00 0.00 C ATOM 104 CE3 TRP A 7 -4.991 -9.405 2.864 1.00 0.00 C ATOM 105 CZ2 TRP A 7 -4.200 -9.630 5.564 1.00 0.00 C ATOM 106 CZ3 TRP A 7 -5.102 -10.636 3.537 1.00 0.00 C ATOM 107 CH2 TRP A 7 -4.727 -10.744 4.889 1.00 0.00 C ATOM 0 H TRP A 7 -6.320 -4.446 0.199 1.00 0.00 H new ATOM 0 HA TRP A 7 -6.739 -6.884 1.823 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -4.387 -6.838 1.021 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -4.196 -5.264 1.768 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -3.583 -5.193 4.292 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -3.199 -6.943 6.146 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -5.295 -9.334 1.830 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -3.892 -9.711 6.596 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -5.477 -11.503 3.013 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -4.844 -11.684 5.408 1.00 0.00 H new ATOM 118 N MET A 8 -7.795 -4.136 2.245 1.00 0.00 N ATOM 119 CA MET A 8 -8.652 -3.277 3.074 1.00 0.00 C ATOM 120 C MET A 8 -7.892 -2.352 4.040 1.00 0.00 C ATOM 121 O MET A 8 -8.067 -2.385 5.257 1.00 0.00 O ATOM 122 CB MET A 8 -9.781 -4.093 3.726 1.00 0.00 C ATOM 123 CG MET A 8 -10.711 -4.669 2.651 1.00 0.00 C ATOM 124 SD MET A 8 -12.249 -5.389 3.271 1.00 0.00 S ATOM 125 CE MET A 8 -11.595 -6.796 4.210 1.00 0.00 C ATOM 0 H MET A 8 -7.963 -4.005 1.248 1.00 0.00 H new ATOM 0 HA MET A 8 -9.127 -2.566 2.399 1.00 0.00 H new ATOM 0 HB2 MET A 8 -9.357 -4.902 4.321 1.00 0.00 H new ATOM 0 HB3 MET A 8 -10.350 -3.460 4.407 1.00 0.00 H new ATOM 0 HG2 MET A 8 -10.958 -3.877 1.944 1.00 0.00 H new ATOM 0 HG3 MET A 8 -10.168 -5.434 2.095 1.00 0.00 H new ATOM 0 HE1 MET A 8 -12.422 -7.379 4.615 1.00 0.00 H new ATOM 0 HE2 MET A 8 -10.995 -7.425 3.552 1.00 0.00 H new ATOM 0 HE3 MET A 8 -10.974 -6.431 5.028 1.00 0.00 H new ATOM 135 N GLN A 9 -7.060 -1.492 3.453 1.00 0.00 N ATOM 136 CA GLN A 9 -6.199 -0.455 4.048 1.00 0.00 C ATOM 137 C GLN A 9 -6.865 0.656 4.905 1.00 0.00 C ATOM 138 O GLN A 9 -6.515 1.829 4.750 1.00 0.00 O ATOM 139 CB GLN A 9 -5.402 0.183 2.893 1.00 0.00 C ATOM 140 CG GLN A 9 -6.358 0.807 1.846 1.00 0.00 C ATOM 141 CD GLN A 9 -5.706 1.720 0.827 1.00 0.00 C ATOM 142 OE1 GLN A 9 -6.281 1.964 -0.220 1.00 0.00 O ATOM 143 NE2 GLN A 9 -4.585 2.345 1.121 1.00 0.00 N ATOM 0 H GLN A 9 -6.958 -1.501 2.438 1.00 0.00 H new ATOM 0 HA GLN A 9 -5.590 -0.977 4.786 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -4.734 0.950 3.286 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -4.776 -0.571 2.417 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -6.862 0.000 1.314 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -7.127 1.371 2.373 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -4.103 2.142 1.996 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -4.199 3.032 0.473 1.00 0.00 H new ATOM 152 N THR A 10 -7.764 0.328 5.833 1.00 0.00 N ATOM 153 CA THR A 10 -8.099 1.160 7.012 1.00 0.00 C ATOM 154 C THR A 10 -8.313 2.646 6.676 1.00 0.00 C ATOM 155 O THR A 10 -7.521 3.498 7.084 1.00 0.00 O ATOM 156 CB THR A 10 -7.015 0.976 8.088 1.00 0.00 C ATOM 157 OG1 THR A 10 -6.764 -0.401 8.289 1.00 0.00 O ATOM 158 CG2 THR A 10 -7.396 1.551 9.448 1.00 0.00 C ATOM 0 H THR A 10 -8.297 -0.541 5.794 1.00 0.00 H new ATOM 0 HA THR A 10 -9.060 0.815 7.394 1.00 0.00 H new ATOM 0 HB THR A 10 -6.143 1.511 7.713 1.00 0.00 H new ATOM 0 HG1 THR A 10 -6.072 -0.511 8.974 1.00 0.00 H new ATOM 0 HG21 THR A 10 -6.583 1.383 10.155 1.00 0.00 H new ATOM 0 HG22 THR A 10 -7.579 2.621 9.352 1.00 0.00 H new ATOM 0 HG23 THR A 10 -8.299 1.060 9.811 1.00 0.00 H new ATOM 166 N CYS A 11 -9.190 2.930 5.711 1.00 0.00 N ATOM 167 CA CYS A 11 -9.063 4.168 4.946 1.00 0.00 C ATOM 168 C CYS A 11 -9.425 5.421 5.763 1.00 0.00 C ATOM 169 O CYS A 11 -10.487 5.490 6.382 1.00 0.00 O ATOM 170 CB CYS A 11 -9.792 4.075 3.604 1.00 0.00 C ATOM 171 SG CYS A 11 -9.193 5.328 2.445 1.00 0.00 S ATOM 0 H CYS A 11 -9.976 2.336 5.447 1.00 0.00 H new ATOM 0 HA CYS A 11 -8.006 4.293 4.711 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -9.648 3.083 3.177 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -10.863 4.202 3.760 1.00 0.00 H new ATOM 176 N ASP A 12 -8.561 6.431 5.677 1.00 0.00 N ATOM 177 CA ASP A 12 -8.631 7.730 6.349 1.00 0.00 C ATOM 178 C ASP A 12 -8.457 8.899 5.366 1.00 0.00 C ATOM 179 O ASP A 12 -7.852 8.732 4.310 1.00 0.00 O ATOM 180 CB ASP A 12 -7.580 7.808 7.477 1.00 0.00 C ATOM 181 CG ASP A 12 -7.855 6.918 8.690 1.00 0.00 C ATOM 182 OD1 ASP A 12 -9.037 6.730 9.034 1.00 0.00 O ATOM 183 OD2 ASP A 12 -6.874 6.518 9.367 1.00 0.00 O1- ATOM 0 H ASP A 12 -7.729 6.358 5.091 1.00 0.00 H new ATOM 0 HA ASP A 12 -9.626 7.820 6.784 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -6.607 7.540 7.064 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -7.509 8.842 7.814 1.00 0.00 H new ATOM 188 N SER A 13 -8.848 10.116 5.752 1.00 0.00 N ATOM 189 CA SER A 13 -8.653 11.341 4.953 1.00 0.00 C ATOM 190 C SER A 13 -7.173 11.651 4.634 1.00 0.00 C ATOM 191 O SER A 13 -6.871 12.348 3.665 1.00 0.00 O ATOM 192 CB SER A 13 -9.345 12.495 5.692 1.00 0.00 C ATOM 193 OG SER A 13 -9.167 13.758 5.080 1.00 0.00 O ATOM 0 H SER A 13 -9.317 10.287 6.642 1.00 0.00 H new ATOM 0 HA SER A 13 -9.104 11.194 3.971 1.00 0.00 H new ATOM 0 HB2 SER A 13 -10.412 12.282 5.759 1.00 0.00 H new ATOM 0 HB3 SER A 13 -8.964 12.540 6.712 1.00 0.00 H new ATOM 0 HG SER A 13 -9.634 14.443 5.602 1.00 0.00 H new ATOM 199 N GLU A 14 -6.231 11.086 5.393 1.00 0.00 N ATOM 200 CA GLU A 14 -4.777 11.165 5.172 1.00 0.00 C ATOM 201 C GLU A 14 -4.184 9.975 4.393 1.00 0.00 C ATOM 202 O GLU A 14 -2.985 9.957 4.106 1.00 0.00 O ATOM 203 CB GLU A 14 -4.103 11.269 6.548 1.00 0.00 C ATOM 204 CG GLU A 14 -4.213 9.991 7.399 1.00 0.00 C ATOM 205 CD GLU A 14 -3.607 10.229 8.780 1.00 0.00 C ATOM 206 OE1 GLU A 14 -2.563 9.620 9.106 1.00 0.00 O ATOM 207 OE2 GLU A 14 -4.132 11.106 9.507 1.00 0.00 O1- ATOM 0 H GLU A 14 -6.468 10.534 6.218 1.00 0.00 H new ATOM 0 HA GLU A 14 -4.588 12.039 4.549 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -3.049 11.510 6.407 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.549 12.098 7.097 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.258 9.699 7.497 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -3.697 9.169 6.903 1.00 0.00 H new ATOM 214 N ARG A 15 -4.962 8.912 4.167 1.00 0.00 N ATOM 215 CA ARG A 15 -4.445 7.607 3.738 1.00 0.00 C ATOM 216 C ARG A 15 -4.251 7.598 2.223 1.00 0.00 C ATOM 217 O ARG A 15 -5.181 7.906 1.482 1.00 0.00 O ATOM 218 CB ARG A 15 -5.401 6.504 4.237 1.00 0.00 C ATOM 219 CG ARG A 15 -4.671 5.292 4.834 1.00 0.00 C ATOM 220 CD ARG A 15 -4.352 4.296 3.701 1.00 0.00 C ATOM 221 NE ARG A 15 -3.167 3.535 4.125 1.00 0.00 N ATOM 222 CZ ARG A 15 -3.073 2.755 5.190 1.00 0.00 C ATOM 223 NH1 ARG A 15 -4.078 2.355 5.908 1.00 0.00 N ATOM 224 NH2 ARG A 15 -1.902 2.353 5.556 1.00 0.00 N1+ ATOM 0 H ARG A 15 -5.976 8.932 4.277 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.465 7.412 4.174 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -6.068 6.924 4.989 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -6.025 6.171 3.408 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -3.752 5.610 5.327 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -5.291 4.814 5.593 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -5.196 3.630 3.523 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -4.159 4.823 2.766 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.335 3.616 3.540 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -5.026 2.643 5.664 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -3.920 1.753 6.716 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -1.077 2.637 5.028 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -1.802 1.751 6.373 1.00 0.00 H new ATOM 238 N LYS A 16 -3.092 7.123 1.750 1.00 0.00 N ATOM 239 CA LYS A 16 -2.834 6.862 0.321 1.00 0.00 C ATOM 240 C LYS A 16 -3.753 5.760 -0.230 1.00 0.00 C ATOM 241 O LYS A 16 -3.409 4.577 -0.240 1.00 0.00 O ATOM 242 CB LYS A 16 -1.343 6.556 0.074 1.00 0.00 C ATOM 243 CG LYS A 16 -0.429 7.756 0.375 1.00 0.00 C ATOM 244 CD LYS A 16 1.033 7.460 0.001 1.00 0.00 C ATOM 245 CE LYS A 16 1.990 8.532 0.540 1.00 0.00 C ATOM 246 NZ LYS A 16 1.933 9.806 -0.214 1.00 0.00 N1+ ATOM 0 H LYS A 16 -2.297 6.906 2.351 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.073 7.770 -0.232 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.043 5.712 0.695 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.206 6.253 -0.964 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.778 8.628 -0.179 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.491 8.005 1.434 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.319 6.486 0.397 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.126 7.403 -1.084 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.753 8.727 1.586 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.009 8.146 0.510 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 2.602 10.485 0.201 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 2.187 9.633 -1.208 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.970 10.195 -0.165 1.00 0.00 H new ATOM 260 N CYS A 17 -4.965 6.137 -0.631 1.00 0.00 N ATOM 261 CA CYS A 17 -5.973 5.231 -1.176 1.00 0.00 C ATOM 262 C CYS A 17 -5.451 4.591 -2.476 1.00 0.00 C ATOM 263 O CYS A 17 -4.949 5.274 -3.374 1.00 0.00 O ATOM 264 CB CYS A 17 -7.276 6.008 -1.370 1.00 0.00 C ATOM 265 SG CYS A 17 -8.664 5.126 -2.127 1.00 0.00 S ATOM 0 H CYS A 17 -5.281 7.106 -0.585 1.00 0.00 H new ATOM 0 HA CYS A 17 -6.177 4.411 -0.488 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -7.600 6.373 -0.395 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -7.059 6.884 -1.982 1.00 0.00 H new ATOM 270 N CYS A 18 -5.539 3.268 -2.564 1.00 0.00 N ATOM 271 CA CYS A 18 -4.641 2.430 -3.367 1.00 0.00 C ATOM 272 C CYS A 18 -5.282 1.922 -4.678 1.00 0.00 C ATOM 273 O CYS A 18 -4.634 1.250 -5.478 1.00 0.00 O ATOM 274 CB CYS A 18 -4.087 1.386 -2.389 1.00 0.00 C ATOM 275 SG CYS A 18 -3.023 0.051 -2.963 1.00 0.00 S ATOM 0 H CYS A 18 -6.252 2.731 -2.069 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.802 2.982 -3.791 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.534 1.928 -1.623 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.943 0.923 -1.897 1.00 0.00 H new ATOM 280 N GLU A 19 -6.512 2.368 -4.955 1.00 0.00 N ATOM 281 CA GLU A 19 -7.028 2.648 -6.311 1.00 0.00 C ATOM 282 C GLU A 19 -7.537 4.098 -6.488 1.00 0.00 C ATOM 283 O GLU A 19 -7.791 4.541 -7.611 1.00 0.00 O ATOM 284 CB GLU A 19 -8.079 1.602 -6.720 1.00 0.00 C ATOM 285 CG GLU A 19 -7.384 0.311 -7.172 1.00 0.00 C ATOM 286 CD GLU A 19 -8.365 -0.777 -7.605 1.00 0.00 C ATOM 287 OE1 GLU A 19 -9.292 -1.089 -6.826 1.00 0.00 O ATOM 288 OE2 GLU A 19 -8.154 -1.361 -8.697 1.00 0.00 O1- ATOM 0 H GLU A 19 -7.200 2.551 -4.225 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.184 2.562 -6.995 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -8.742 1.393 -5.881 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -8.699 1.993 -7.527 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -6.713 0.538 -8.000 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -6.767 -0.067 -6.357 1.00 0.00 H new ATOM 295 N GLY A 20 -7.576 4.885 -5.403 1.00 0.00 N ATOM 296 CA GLY A 20 -7.835 6.330 -5.425 1.00 0.00 C ATOM 297 C GLY A 20 -9.307 6.756 -5.365 1.00 0.00 C ATOM 298 O GLY A 20 -9.629 7.839 -5.852 1.00 0.00 O ATOM 0 H GLY A 20 -7.424 4.523 -4.461 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -7.312 6.784 -4.583 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -7.396 6.743 -6.333 1.00 0.00 H new ATOM 302 N MET A 21 -10.203 5.935 -4.804 1.00 0.00 N ATOM 303 CA MET A 21 -11.639 6.226 -4.736 1.00 0.00 C ATOM 304 C MET A 21 -12.373 5.565 -3.558 1.00 0.00 C ATOM 305 O MET A 21 -12.003 4.474 -3.125 1.00 0.00 O ATOM 306 CB MET A 21 -12.287 5.826 -6.066 1.00 0.00 C ATOM 307 CG MET A 21 -12.099 4.362 -6.468 1.00 0.00 C ATOM 308 SD MET A 21 -12.630 4.050 -8.168 1.00 0.00 S ATOM 309 CE MET A 21 -11.222 4.737 -9.080 1.00 0.00 C ATOM 0 H MET A 21 -9.949 5.042 -4.381 1.00 0.00 H new ATOM 0 HA MET A 21 -11.734 7.297 -4.558 1.00 0.00 H new ATOM 0 HB2 MET A 21 -13.355 6.036 -6.009 1.00 0.00 H new ATOM 0 HB3 MET A 21 -11.879 6.458 -6.855 1.00 0.00 H new ATOM 0 HG2 MET A 21 -11.049 4.089 -6.361 1.00 0.00 H new ATOM 0 HG3 MET A 21 -12.665 3.724 -5.789 1.00 0.00 H new ATOM 0 HE1 MET A 21 -11.286 4.438 -10.126 1.00 0.00 H new ATOM 0 HE2 MET A 21 -11.240 5.825 -9.011 1.00 0.00 H new ATOM 0 HE3 MET A 21 -10.293 4.362 -8.651 1.00 0.00 H new ATOM 319 N VAL A 22 -13.460 6.212 -3.111 1.00 0.00 N ATOM 320 CA VAL A 22 -14.446 5.718 -2.126 1.00 0.00 C ATOM 321 C VAL A 22 -13.860 5.213 -0.802 1.00 0.00 C ATOM 322 O VAL A 22 -14.050 4.070 -0.395 1.00 0.00 O ATOM 323 CB VAL A 22 -15.540 4.812 -2.739 1.00 0.00 C ATOM 324 CG1 VAL A 22 -16.812 4.823 -1.877 1.00 0.00 C ATOM 325 CG2 VAL A 22 -15.940 5.261 -4.153 1.00 0.00 C ATOM 0 H VAL A 22 -13.692 7.148 -3.444 1.00 0.00 H new ATOM 0 HA VAL A 22 -14.976 6.619 -1.817 1.00 0.00 H new ATOM 0 HB VAL A 22 -15.109 3.812 -2.781 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -17.565 4.178 -2.331 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -16.577 4.459 -0.877 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -17.198 5.840 -1.811 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -16.710 4.595 -4.542 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -16.326 6.280 -4.116 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -15.068 5.227 -4.806 1.00 0.00 H new ATOM 335 N CYS A 23 -13.149 6.108 -0.118 1.00 0.00 N ATOM 336 CA CYS A 23 -12.442 5.842 1.133 1.00 0.00 C ATOM 337 C CYS A 23 -13.418 5.703 2.318 1.00 0.00 C ATOM 338 O CYS A 23 -13.821 6.713 2.903 1.00 0.00 O ATOM 339 CB CYS A 23 -11.456 7.001 1.325 1.00 0.00 C ATOM 340 SG CYS A 23 -10.377 6.945 2.777 1.00 0.00 S ATOM 0 H CYS A 23 -13.046 7.073 -0.431 1.00 0.00 H new ATOM 0 HA CYS A 23 -11.910 4.891 1.091 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -10.825 7.056 0.438 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -12.029 7.927 1.367 1.00 0.00 H new ATOM 345 N ARG A 24 -13.855 4.479 2.645 1.00 0.00 N ATOM 346 CA ARG A 24 -14.725 4.155 3.800 1.00 0.00 C ATOM 347 C ARG A 24 -14.345 2.805 4.403 1.00 0.00 C ATOM 348 O ARG A 24 -14.688 1.776 3.835 1.00 0.00 O ATOM 349 CB ARG A 24 -16.222 4.161 3.425 1.00 0.00 C ATOM 350 CG ARG A 24 -16.856 5.558 3.312 1.00 0.00 C ATOM 351 CD ARG A 24 -16.830 5.989 1.835 1.00 0.00 C ATOM 352 NE ARG A 24 -17.498 7.289 1.798 1.00 0.00 N ATOM 353 CZ ARG A 24 -16.917 8.476 1.811 1.00 0.00 C ATOM 354 NH1 ARG A 24 -15.633 8.660 1.941 1.00 0.00 N ATOM 355 NH2 ARG A 24 -17.669 9.528 1.707 1.00 0.00 N1+ ATOM 0 H ARG A 24 -13.608 3.654 2.098 1.00 0.00 H new ATOM 0 HA ARG A 24 -14.567 4.938 4.542 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -16.345 3.644 2.473 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -16.771 3.588 4.172 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -17.881 5.540 3.683 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -16.308 6.273 3.925 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -15.807 6.062 1.465 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -17.346 5.264 1.205 1.00 0.00 H new ATOM 0 HE ARG A 24 -18.517 7.279 1.758 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -15.010 7.858 2.041 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -15.251 9.606 1.943 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -18.680 9.425 1.618 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -17.249 10.458 1.714 1.00 0.00 H new ATOM 369 N LEU A 25 -13.562 2.808 5.487 1.00 0.00 N ATOM 370 CA LEU A 25 -12.850 1.651 6.078 1.00 0.00 C ATOM 371 C LEU A 25 -11.809 0.992 5.144 1.00 0.00 C ATOM 372 O LEU A 25 -10.802 0.458 5.598 1.00 0.00 O ATOM 373 CB LEU A 25 -13.850 0.608 6.623 1.00 0.00 C ATOM 374 CG LEU A 25 -14.939 1.152 7.569 1.00 0.00 C ATOM 375 CD1 LEU A 25 -16.020 0.098 7.777 1.00 0.00 C ATOM 376 CD2 LEU A 25 -14.380 1.497 8.946 1.00 0.00 C ATOM 0 H LEU A 25 -13.393 3.666 6.013 1.00 0.00 H new ATOM 0 HA LEU A 25 -12.271 2.059 6.906 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -14.339 0.125 5.777 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -13.289 -0.164 7.151 1.00 0.00 H new ATOM 0 HG LEU A 25 -15.339 2.052 7.101 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -16.786 0.490 8.446 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -16.471 -0.155 6.818 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -15.577 -0.796 8.216 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -15.182 1.876 9.580 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -13.952 0.603 9.399 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -13.607 2.258 8.844 1.00 0.00 H new ATOM 388 N TRP A 26 -11.979 1.113 3.832 1.00 0.00 N ATOM 389 CA TRP A 26 -11.117 0.622 2.765 1.00 0.00 C ATOM 390 C TRP A 26 -11.269 1.470 1.488 1.00 0.00 C ATOM 391 O TRP A 26 -11.935 2.502 1.509 1.00 0.00 O ATOM 392 CB TRP A 26 -11.375 -0.888 2.563 1.00 0.00 C ATOM 393 CG TRP A 26 -12.784 -1.401 2.717 1.00 0.00 C ATOM 394 CD1 TRP A 26 -13.313 -1.878 3.871 1.00 0.00 C ATOM 395 CD2 TRP A 26 -13.924 -1.263 1.807 1.00 0.00 C ATOM 396 NE1 TRP A 26 -14.653 -2.156 3.703 1.00 0.00 N ATOM 397 CE2 TRP A 26 -15.091 -1.773 2.456 1.00 0.00 C ATOM 398 CE3 TRP A 26 -14.097 -0.755 0.500 1.00 0.00 C ATOM 399 CZ2 TRP A 26 -16.352 -1.793 1.840 1.00 0.00 C ATOM 400 CZ3 TRP A 26 -15.357 -0.775 -0.132 1.00 0.00 C ATOM 401 CH2 TRP A 26 -16.484 -1.287 0.535 1.00 0.00 C ATOM 0 H TRP A 26 -12.794 1.599 3.457 1.00 0.00 H new ATOM 0 HA TRP A 26 -10.069 0.732 3.043 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -11.033 -1.152 1.562 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -10.745 -1.430 3.269 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -12.763 -2.020 4.790 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -15.244 -2.590 4.412 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -13.248 -0.343 -0.025 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -17.210 -2.192 2.362 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -15.458 -0.394 -1.137 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -17.447 -1.292 0.047 1.00 0.00 H new ATOM 412 N CYS A 27 -10.661 1.023 0.388 1.00 0.00 N ATOM 413 CA CYS A 27 -10.866 1.505 -0.981 1.00 0.00 C ATOM 414 C CYS A 27 -11.008 0.282 -1.901 1.00 0.00 C ATOM 415 O CYS A 27 -10.433 -0.760 -1.584 1.00 0.00 O ATOM 416 CB CYS A 27 -9.689 2.378 -1.441 1.00 0.00 C ATOM 417 SG CYS A 27 -9.552 4.008 -0.677 1.00 0.00 S ATOM 0 H CYS A 27 -9.972 0.272 0.430 1.00 0.00 H new ATOM 0 HA CYS A 27 -11.765 2.120 -1.021 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -8.764 1.833 -1.251 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -9.764 2.512 -2.520 1.00 0.00 H new ATOM 422 N LYS A 28 -11.722 0.408 -3.030 1.00 0.00 N ATOM 423 CA LYS A 28 -11.965 -0.633 -4.058 1.00 0.00 C ATOM 424 C LYS A 28 -12.261 -0.010 -5.434 1.00 0.00 C ATOM 425 O LYS A 28 -12.527 1.189 -5.507 1.00 0.00 O ATOM 426 CB LYS A 28 -13.152 -1.535 -3.640 1.00 0.00 C ATOM 427 CG LYS A 28 -12.903 -2.545 -2.506 1.00 0.00 C ATOM 428 CD LYS A 28 -11.713 -3.482 -2.762 1.00 0.00 C ATOM 429 CE LYS A 28 -11.662 -4.619 -1.739 1.00 0.00 C ATOM 430 NZ LYS A 28 -12.575 -5.727 -2.105 1.00 0.00 N1+ ATOM 0 H LYS A 28 -12.175 1.290 -3.270 1.00 0.00 H new ATOM 0 HA LYS A 28 -11.057 -1.231 -4.137 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -13.978 -0.889 -3.342 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -13.481 -2.089 -4.519 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -12.732 -2.000 -1.578 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -13.802 -3.145 -2.362 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.787 -3.899 -3.767 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -10.785 -2.912 -2.720 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -10.642 -4.997 -1.666 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -11.931 -4.235 -0.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -12.513 -6.479 -1.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -13.551 -5.372 -2.151 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -12.302 -6.110 -3.033 1.00 0.00 H new ATOM 444 N LYS A 29 -12.335 -0.820 -6.501 1.00 0.00 N ATOM 445 CA LYS A 29 -12.816 -0.399 -7.831 1.00 0.00 C ATOM 446 C LYS A 29 -14.250 0.110 -7.769 1.00 0.00 C ATOM 447 O LYS A 29 -15.168 -0.658 -7.469 1.00 0.00 O ATOM 448 CB LYS A 29 -12.750 -1.538 -8.859 1.00 0.00 C ATOM 449 CG LYS A 29 -11.326 -1.820 -9.324 1.00 0.00 C ATOM 450 CD LYS A 29 -11.296 -2.780 -10.518 1.00 0.00 C ATOM 451 CE LYS A 29 -9.857 -3.093 -10.938 1.00 0.00 C ATOM 452 NZ LYS A 29 -9.110 -1.849 -11.213 1.00 0.00 N1+ ATOM 0 H LYS A 29 -12.059 -1.801 -6.466 1.00 0.00 H new ATOM 0 HA LYS A 29 -12.151 0.405 -8.147 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -13.172 -2.443 -8.422 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -13.367 -1.282 -9.721 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -10.841 -0.883 -9.599 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -10.753 -2.246 -8.501 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -11.812 -3.705 -10.258 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -11.835 -2.339 -11.357 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -9.357 -3.656 -10.150 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -9.862 -3.724 -11.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -8.468 -2.000 -12.017 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -9.779 -1.086 -11.443 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -8.557 -1.583 -10.373 1.00 0.00 H new ATOM 466 N LYS A 30 -14.452 1.375 -8.127 1.00 0.00 N ATOM 467 CA LYS A 30 -15.739 2.083 -8.011 1.00 0.00 C ATOM 468 C LYS A 30 -15.974 3.124 -9.111 1.00 0.00 C ATOM 469 O LYS A 30 -16.931 3.898 -9.030 1.00 0.00 O ATOM 470 CB LYS A 30 -15.862 2.663 -6.582 1.00 0.00 C ATOM 471 CG LYS A 30 -16.966 1.961 -5.775 1.00 0.00 C ATOM 472 CD LYS A 30 -18.356 2.432 -6.228 1.00 0.00 C ATOM 473 CE LYS A 30 -19.516 1.606 -5.659 1.00 0.00 C ATOM 474 NZ LYS A 30 -19.522 0.224 -6.180 1.00 0.00 N1+ ATOM 0 H LYS A 30 -13.711 1.958 -8.517 1.00 0.00 H new ATOM 0 HA LYS A 30 -16.542 1.364 -8.171 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -14.909 2.557 -6.063 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -16.077 3.730 -6.640 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -16.884 0.881 -5.901 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -16.835 2.169 -4.713 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -18.488 3.473 -5.934 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -18.401 2.400 -7.317 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -19.445 1.583 -4.572 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -20.461 2.090 -5.906 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -20.401 -0.251 -5.893 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -19.462 0.244 -7.218 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -18.707 -0.295 -5.796 1.00 0.00 H new ATOM 488 N LEU A 31 -15.129 3.129 -10.142 1.00 0.00 N ATOM 489 CA LEU A 31 -15.310 3.914 -11.356 1.00 0.00 C ATOM 490 C LEU A 31 -15.962 3.074 -12.460 1.00 0.00 C ATOM 491 O LEU A 31 -15.611 1.913 -12.658 1.00 0.00 O ATOM 492 CB LEU A 31 -13.953 4.522 -11.737 1.00 0.00 C ATOM 493 CG LEU A 31 -13.981 5.403 -12.994 1.00 0.00 C ATOM 494 CD1 LEU A 31 -12.902 6.471 -12.883 1.00 0.00 C ATOM 495 CD2 LEU A 31 -13.698 4.616 -14.271 1.00 0.00 C ATOM 0 H LEU A 31 -14.276 2.570 -10.153 1.00 0.00 H new ATOM 0 HA LEU A 31 -16.005 4.738 -11.195 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -13.588 5.117 -10.900 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -13.237 3.714 -11.891 1.00 0.00 H new ATOM 0 HG LEU A 31 -14.983 5.829 -13.055 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -12.919 7.099 -13.774 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -13.088 7.086 -12.002 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -11.926 5.994 -12.793 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -13.731 5.289 -15.128 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -12.710 4.159 -14.206 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -14.451 3.837 -14.393 1.00 0.00 H new