USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=6 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= -0.335! C(o=-0.33!,f=-11!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 MET CE :methyl -135:sc= 0 (180deg=-0.104) USER MOD Single : A 9 GLN : amide:sc= -0.782 K(o=-0.78,f=-10!) 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 165:sc= 0 (180deg=-0.169) USER MOD Single : A 28 LYS NZ :NH3+ 152:sc= 0 (180deg=-0.685) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 24 N TYR A 3 -1.466 -5.747 -0.450 1.00 0.00 N ATOM 25 CA TYR A 3 -2.029 -4.794 -1.409 1.00 0.00 C ATOM 26 C TYR A 3 -2.720 -3.632 -0.674 1.00 0.00 C ATOM 27 O TYR A 3 -2.342 -3.353 0.462 1.00 0.00 O ATOM 28 CB TYR A 3 -2.839 -5.526 -2.493 1.00 0.00 C ATOM 29 CG TYR A 3 -1.991 -6.371 -3.422 1.00 0.00 C ATOM 30 CD1 TYR A 3 -1.935 -7.768 -3.252 1.00 0.00 C ATOM 31 CD2 TYR A 3 -1.248 -5.757 -4.449 1.00 0.00 C ATOM 32 CE1 TYR A 3 -1.128 -8.551 -4.096 1.00 0.00 C ATOM 33 CE2 TYR A 3 -0.442 -6.537 -5.298 1.00 0.00 C ATOM 34 CZ TYR A 3 -0.382 -7.935 -5.121 1.00 0.00 C ATOM 35 OH TYR A 3 0.417 -8.687 -5.923 1.00 0.00 O ATOM 0 HA TYR A 3 -1.242 -4.300 -1.979 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -3.580 -6.164 -2.011 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -3.386 -4.791 -3.083 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -2.514 -8.239 -2.471 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -1.297 -4.687 -4.585 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -1.080 -9.621 -3.959 1.00 0.00 H new ATOM 0 HE2 TYR A 3 0.130 -6.066 -6.084 1.00 0.00 H new ATOM 0 HH TYR A 3 0.860 -8.109 -6.578 1.00 0.00 H new ATOM 45 N CYS A 4 -3.771 -3.005 -1.214 1.00 0.00 N ATOM 46 CA CYS A 4 -4.494 -1.969 -0.465 1.00 0.00 C ATOM 47 C CYS A 4 -6.002 -1.908 -0.764 1.00 0.00 C ATOM 48 O CYS A 4 -6.820 -2.098 0.140 1.00 0.00 O ATOM 49 CB CYS A 4 -3.748 -0.632 -0.623 1.00 0.00 C ATOM 50 SG CYS A 4 -2.902 -0.246 -2.189 1.00 0.00 S ATOM 0 H CYS A 4 -4.135 -3.191 -2.148 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.490 -2.235 0.592 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -4.467 0.165 -0.437 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.003 -0.580 0.170 1.00 0.00 H new ATOM 55 N GLN A 5 -6.382 -1.828 -2.036 1.00 0.00 N ATOM 56 CA GLN A 5 -7.749 -2.009 -2.537 1.00 0.00 C ATOM 57 C GLN A 5 -8.248 -3.451 -2.361 1.00 0.00 C ATOM 58 O GLN A 5 -9.442 -3.681 -2.182 1.00 0.00 O ATOM 59 CB GLN A 5 -7.799 -1.594 -4.022 1.00 0.00 C ATOM 60 CG GLN A 5 -7.231 -2.570 -5.072 1.00 0.00 C ATOM 61 CD GLN A 5 -5.733 -2.876 -4.990 1.00 0.00 C ATOM 62 OE1 GLN A 5 -5.206 -3.332 -3.978 1.00 0.00 O ATOM 63 NE2 GLN A 5 -5.030 -2.709 -6.078 1.00 0.00 N ATOM 0 H GLN A 5 -5.718 -1.626 -2.783 1.00 0.00 H new ATOM 0 HA GLN A 5 -8.415 -1.376 -1.950 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -8.840 -1.399 -4.278 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -7.264 -0.650 -4.122 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -7.775 -3.511 -4.991 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -7.441 -2.165 -6.062 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -5.470 -2.330 -6.917 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -4.041 -2.957 -6.089 1.00 0.00 H new ATOM 72 N LYS A 6 -7.326 -4.422 -2.396 1.00 0.00 N ATOM 73 CA LYS A 6 -7.554 -5.862 -2.205 1.00 0.00 C ATOM 74 C LYS A 6 -7.112 -6.350 -0.811 1.00 0.00 C ATOM 75 O LYS A 6 -7.088 -7.554 -0.561 1.00 0.00 O ATOM 76 CB LYS A 6 -6.858 -6.599 -3.371 1.00 0.00 C ATOM 77 CG LYS A 6 -7.390 -8.021 -3.610 1.00 0.00 C ATOM 78 CD LYS A 6 -6.696 -8.680 -4.804 1.00 0.00 C ATOM 79 CE LYS A 6 -7.145 -10.140 -4.902 1.00 0.00 C ATOM 80 NZ LYS A 6 -6.434 -10.845 -5.987 1.00 0.00 N1+ ATOM 0 H LYS A 6 -6.343 -4.212 -2.568 1.00 0.00 H new ATOM 0 HA LYS A 6 -8.621 -6.084 -2.228 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -6.983 -6.016 -4.283 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.788 -6.650 -3.169 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -7.233 -8.625 -2.716 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -8.465 -7.985 -3.786 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -6.943 -8.148 -5.723 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -5.614 -8.627 -4.686 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -6.959 -10.645 -3.954 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -8.219 -10.182 -5.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -6.758 -11.832 -6.030 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -6.632 -10.376 -6.894 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -5.411 -10.824 -5.802 1.00 0.00 H new ATOM 94 N TRP A 7 -6.776 -5.428 0.100 1.00 0.00 N ATOM 95 CA TRP A 7 -6.152 -5.730 1.406 1.00 0.00 C ATOM 96 C TRP A 7 -6.687 -4.821 2.541 1.00 0.00 C ATOM 97 O TRP A 7 -6.242 -4.917 3.682 1.00 0.00 O ATOM 98 CB TRP A 7 -4.628 -5.591 1.244 1.00 0.00 C ATOM 99 CG TRP A 7 -3.776 -6.613 1.935 1.00 0.00 C ATOM 100 CD1 TRP A 7 -3.440 -6.583 3.243 1.00 0.00 C ATOM 101 CD2 TRP A 7 -3.346 -7.930 1.458 1.00 0.00 C ATOM 102 NE1 TRP A 7 -2.790 -7.748 3.591 1.00 0.00 N ATOM 103 CE2 TRP A 7 -2.703 -8.616 2.533 1.00 0.00 C ATOM 104 CE3 TRP A 7 -3.429 -8.618 0.228 1.00 0.00 C ATOM 105 CZ2 TRP A 7 -2.188 -9.912 2.409 1.00 0.00 C ATOM 106 CZ3 TRP A 7 -2.875 -9.906 0.078 1.00 0.00 C ATOM 107 CH2 TRP A 7 -2.264 -10.556 1.165 1.00 0.00 C ATOM 0 H TRP A 7 -6.931 -4.431 -0.047 1.00 0.00 H new ATOM 0 HA TRP A 7 -6.409 -6.747 1.701 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -4.396 -5.620 0.179 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -4.337 -4.605 1.607 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -3.650 -5.766 3.917 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -2.419 -7.941 4.521 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -3.924 -8.151 -0.610 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -1.740 -10.408 3.257 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -2.920 -10.399 -0.882 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -1.855 -11.548 1.043 1.00 0.00 H new ATOM 118 N MET A 8 -7.668 -3.958 2.239 1.00 0.00 N ATOM 119 CA MET A 8 -8.460 -3.157 3.187 1.00 0.00 C ATOM 120 C MET A 8 -7.645 -2.231 4.113 1.00 0.00 C ATOM 121 O MET A 8 -7.770 -2.258 5.332 1.00 0.00 O ATOM 122 CB MET A 8 -9.488 -4.040 3.916 1.00 0.00 C ATOM 123 CG MET A 8 -10.454 -4.689 2.916 1.00 0.00 C ATOM 124 SD MET A 8 -11.746 -5.693 3.680 1.00 0.00 S ATOM 125 CE MET A 8 -12.314 -6.629 2.232 1.00 0.00 C ATOM 0 H MET A 8 -7.947 -3.790 1.272 1.00 0.00 H new ATOM 0 HA MET A 8 -9.015 -2.436 2.587 1.00 0.00 H new ATOM 0 HB2 MET A 8 -8.972 -4.814 4.484 1.00 0.00 H new ATOM 0 HB3 MET A 8 -10.048 -3.439 4.632 1.00 0.00 H new ATOM 0 HG2 MET A 8 -10.923 -3.906 2.320 1.00 0.00 H new ATOM 0 HG3 MET A 8 -9.883 -5.313 2.229 1.00 0.00 H new ATOM 0 HE1 MET A 8 -13.404 -6.642 2.212 1.00 0.00 H new ATOM 0 HE2 MET A 8 -11.940 -6.157 1.324 1.00 0.00 H new ATOM 0 HE3 MET A 8 -11.940 -7.651 2.290 1.00 0.00 H new ATOM 135 N GLN A 9 -6.863 -1.343 3.494 1.00 0.00 N ATOM 136 CA GLN A 9 -5.894 -0.415 4.108 1.00 0.00 C ATOM 137 C GLN A 9 -6.446 0.713 5.034 1.00 0.00 C ATOM 138 O GLN A 9 -5.934 1.832 4.966 1.00 0.00 O ATOM 139 CB GLN A 9 -5.024 0.176 2.974 1.00 0.00 C ATOM 140 CG GLN A 9 -5.878 1.012 1.995 1.00 0.00 C ATOM 141 CD GLN A 9 -5.146 2.047 1.147 1.00 0.00 C ATOM 142 OE1 GLN A 9 -5.708 2.504 0.170 1.00 0.00 O ATOM 143 NE2 GLN A 9 -3.970 2.536 1.473 1.00 0.00 N ATOM 0 H GLN A 9 -6.888 -1.242 2.479 1.00 0.00 H new ATOM 0 HA GLN A 9 -5.325 -1.020 4.814 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -4.239 0.800 3.401 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -4.530 -0.631 2.433 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -6.392 0.325 1.322 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -6.646 1.528 2.571 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -3.475 2.173 2.287 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -3.553 3.279 0.912 1.00 0.00 H new ATOM 152 N THR A 10 -7.476 0.487 5.863 1.00 0.00 N ATOM 153 CA THR A 10 -7.971 1.430 6.908 1.00 0.00 C ATOM 154 C THR A 10 -8.118 2.877 6.395 1.00 0.00 C ATOM 155 O THR A 10 -7.390 3.784 6.812 1.00 0.00 O ATOM 156 CB THR A 10 -7.122 1.344 8.189 1.00 0.00 C ATOM 157 OG1 THR A 10 -6.949 -0.010 8.557 1.00 0.00 O ATOM 158 CG2 THR A 10 -7.774 1.987 9.412 1.00 0.00 C ATOM 0 H THR A 10 -8.012 -0.380 5.833 1.00 0.00 H new ATOM 0 HA THR A 10 -8.981 1.109 7.165 1.00 0.00 H new ATOM 0 HB THR A 10 -6.197 1.864 7.942 1.00 0.00 H new ATOM 0 HG1 THR A 10 -6.407 -0.061 9.372 1.00 0.00 H new ATOM 0 HG21 THR A 10 -7.113 1.884 10.273 1.00 0.00 H new ATOM 0 HG22 THR A 10 -7.953 3.044 9.216 1.00 0.00 H new ATOM 0 HG23 THR A 10 -8.722 1.492 9.621 1.00 0.00 H new ATOM 166 N CYS A 11 -8.928 3.051 5.347 1.00 0.00 N ATOM 167 CA CYS A 11 -8.980 4.278 4.547 1.00 0.00 C ATOM 168 C CYS A 11 -9.775 5.391 5.254 1.00 0.00 C ATOM 169 O CYS A 11 -10.985 5.531 5.070 1.00 0.00 O ATOM 170 CB CYS A 11 -9.454 3.958 3.122 1.00 0.00 C ATOM 171 SG CYS A 11 -8.758 5.029 1.834 1.00 0.00 S ATOM 0 H CYS A 11 -9.576 2.332 5.025 1.00 0.00 H new ATOM 0 HA CYS A 11 -7.975 4.689 4.449 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -9.199 2.923 2.892 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -10.541 4.033 3.090 1.00 0.00 H new ATOM 176 N ASP A 12 -9.049 6.139 6.086 1.00 0.00 N ATOM 177 CA ASP A 12 -9.515 7.253 6.918 1.00 0.00 C ATOM 178 C ASP A 12 -9.011 8.592 6.330 1.00 0.00 C ATOM 179 O ASP A 12 -8.396 8.619 5.259 1.00 0.00 O ATOM 180 CB ASP A 12 -8.917 7.078 8.322 1.00 0.00 C ATOM 181 CG ASP A 12 -9.081 5.705 8.978 1.00 0.00 C ATOM 182 OD1 ASP A 12 -8.314 5.471 9.944 1.00 0.00 O ATOM 183 OD2 ASP A 12 -9.976 4.912 8.625 1.00 0.00 O1- ATOM 0 H ASP A 12 -8.050 5.972 6.206 1.00 0.00 H new ATOM 0 HA ASP A 12 -10.604 7.261 6.953 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -7.852 7.303 8.268 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -9.367 7.823 8.978 1.00 0.00 H new ATOM 188 N SER A 13 -9.159 9.708 7.062 1.00 0.00 N ATOM 189 CA SER A 13 -8.685 11.046 6.645 1.00 0.00 C ATOM 190 C SER A 13 -7.218 11.092 6.190 1.00 0.00 C ATOM 191 O SER A 13 -6.902 11.725 5.183 1.00 0.00 O ATOM 192 CB SER A 13 -8.859 12.032 7.806 1.00 0.00 C ATOM 193 OG SER A 13 -8.391 13.321 7.469 1.00 0.00 O ATOM 0 H SER A 13 -9.617 9.711 7.973 1.00 0.00 H new ATOM 0 HA SER A 13 -9.291 11.315 5.780 1.00 0.00 H new ATOM 0 HB2 SER A 13 -9.912 12.087 8.082 1.00 0.00 H new ATOM 0 HB3 SER A 13 -8.319 11.665 8.679 1.00 0.00 H new ATOM 0 HG SER A 13 -8.518 13.925 8.230 1.00 0.00 H new ATOM 199 N GLU A 14 -6.321 10.402 6.902 1.00 0.00 N ATOM 200 CA GLU A 14 -4.875 10.440 6.645 1.00 0.00 C ATOM 201 C GLU A 14 -4.364 9.351 5.692 1.00 0.00 C ATOM 202 O GLU A 14 -3.177 9.351 5.358 1.00 0.00 O ATOM 203 CB GLU A 14 -4.106 10.368 7.977 1.00 0.00 C ATOM 204 CG GLU A 14 -4.442 11.499 8.954 1.00 0.00 C ATOM 205 CD GLU A 14 -4.164 12.897 8.404 1.00 0.00 C ATOM 206 OE1 GLU A 14 -3.269 13.066 7.541 1.00 0.00 O ATOM 207 OE2 GLU A 14 -4.810 13.856 8.893 1.00 0.00 O1- ATOM 0 H GLU A 14 -6.579 9.795 7.680 1.00 0.00 H new ATOM 0 HA GLU A 14 -4.691 11.387 6.138 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -4.319 9.413 8.456 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -3.036 10.388 7.768 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.495 11.429 9.226 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -3.866 11.358 9.869 1.00 0.00 H new ATOM 214 N ARG A 15 -5.193 8.379 5.285 1.00 0.00 N ATOM 215 CA ARG A 15 -4.740 7.275 4.421 1.00 0.00 C ATOM 216 C ARG A 15 -4.809 7.623 2.937 1.00 0.00 C ATOM 217 O ARG A 15 -5.614 8.437 2.490 1.00 0.00 O ATOM 218 CB ARG A 15 -5.416 5.939 4.792 1.00 0.00 C ATOM 219 CG ARG A 15 -4.476 5.063 5.646 1.00 0.00 C ATOM 220 CD ARG A 15 -3.493 4.336 4.700 1.00 0.00 C ATOM 221 NE ARG A 15 -2.433 3.778 5.549 1.00 0.00 N ATOM 222 CZ ARG A 15 -2.501 2.671 6.264 1.00 0.00 C ATOM 223 NH1 ARG A 15 -3.512 1.858 6.259 1.00 0.00 N ATOM 224 NH2 ARG A 15 -1.503 2.378 7.028 1.00 0.00 N1+ ATOM 0 H ARG A 15 -6.180 8.333 5.539 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.678 7.126 4.617 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -6.337 6.133 5.342 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -5.694 5.403 3.884 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -3.929 5.678 6.361 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -5.052 4.340 6.223 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -4.001 3.547 4.145 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -3.079 5.027 3.966 1.00 0.00 H new ATOM 0 HE ARG A 15 -1.556 4.298 5.590 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -4.324 2.058 5.675 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -3.495 1.019 6.839 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -0.692 2.995 7.067 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -1.525 1.529 7.593 1.00 0.00 H new ATOM 238 N LYS A 16 -3.891 7.024 2.179 1.00 0.00 N ATOM 239 CA LYS A 16 -3.671 7.247 0.745 1.00 0.00 C ATOM 240 C LYS A 16 -4.364 6.155 -0.053 1.00 0.00 C ATOM 241 O LYS A 16 -3.920 5.009 0.004 1.00 0.00 O ATOM 242 CB LYS A 16 -2.158 7.300 0.482 1.00 0.00 C ATOM 243 CG LYS A 16 -1.526 8.508 1.189 1.00 0.00 C ATOM 244 CD LYS A 16 -0.002 8.480 1.092 1.00 0.00 C ATOM 245 CE LYS A 16 0.630 9.781 1.591 1.00 0.00 C ATOM 246 NZ LYS A 16 0.333 10.079 3.010 1.00 0.00 N1+ ATOM 0 H LYS A 16 -3.246 6.334 2.566 1.00 0.00 H new ATOM 0 HA LYS A 16 -4.101 8.196 0.426 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.690 6.381 0.834 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.972 7.362 -0.590 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.903 9.429 0.744 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.825 8.515 2.237 1.00 0.00 H new ATOM 0 HD2 LYS A 16 0.383 7.643 1.675 1.00 0.00 H new ATOM 0 HD3 LYS A 16 0.292 8.308 0.056 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.710 9.724 1.459 1.00 0.00 H new ATOM 0 HE3 LYS A 16 0.277 10.607 0.974 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.791 10.972 3.280 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.695 10.165 3.139 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.694 9.309 3.609 1.00 0.00 H new ATOM 260 N CYS A 17 -5.482 6.482 -0.699 1.00 0.00 N ATOM 261 CA CYS A 17 -6.372 5.496 -1.306 1.00 0.00 C ATOM 262 C CYS A 17 -5.727 4.859 -2.549 1.00 0.00 C ATOM 263 O CYS A 17 -5.867 5.371 -3.659 1.00 0.00 O ATOM 264 CB CYS A 17 -7.729 6.146 -1.609 1.00 0.00 C ATOM 265 SG CYS A 17 -9.136 5.022 -1.884 1.00 0.00 S ATOM 0 H CYS A 17 -5.797 7.445 -0.816 1.00 0.00 H new ATOM 0 HA CYS A 17 -6.544 4.681 -0.604 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -7.981 6.809 -0.781 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -7.616 6.771 -2.495 1.00 0.00 H new ATOM 270 N CYS A 18 -5.029 3.743 -2.321 1.00 0.00 N ATOM 271 CA CYS A 18 -4.500 2.726 -3.236 1.00 0.00 C ATOM 272 C CYS A 18 -4.514 3.041 -4.740 1.00 0.00 C ATOM 273 O CYS A 18 -3.461 3.130 -5.362 1.00 0.00 O ATOM 274 CB CYS A 18 -5.259 1.416 -2.993 1.00 0.00 C ATOM 275 SG CYS A 18 -4.374 -0.048 -3.570 1.00 0.00 S ATOM 0 H CYS A 18 -4.790 3.499 -1.360 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.438 2.672 -2.995 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.458 1.313 -1.926 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.226 1.467 -3.494 1.00 0.00 H new ATOM 280 N GLU A 19 -5.704 3.094 -5.343 1.00 0.00 N ATOM 281 CA GLU A 19 -5.944 3.207 -6.788 1.00 0.00 C ATOM 282 C GLU A 19 -6.971 4.303 -7.107 1.00 0.00 C ATOM 283 O GLU A 19 -7.764 4.194 -8.039 1.00 0.00 O ATOM 284 CB GLU A 19 -6.277 1.822 -7.386 1.00 0.00 C ATOM 285 CG GLU A 19 -4.995 0.983 -7.446 1.00 0.00 C ATOM 286 CD GLU A 19 -5.140 -0.396 -8.087 1.00 0.00 C ATOM 287 OE1 GLU A 19 -4.096 -0.899 -8.568 1.00 0.00 O ATOM 288 OE2 GLU A 19 -6.224 -1.017 -8.001 1.00 0.00 O1- ATOM 0 H GLU A 19 -6.573 3.058 -4.811 1.00 0.00 H new ATOM 0 HA GLU A 19 -5.029 3.536 -7.281 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -7.028 1.319 -6.776 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -6.700 1.935 -8.384 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -4.241 1.543 -7.998 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -4.618 0.855 -6.431 1.00 0.00 H new ATOM 295 N GLY A 20 -6.995 5.360 -6.292 1.00 0.00 N ATOM 296 CA GLY A 20 -7.864 6.515 -6.484 1.00 0.00 C ATOM 297 C GLY A 20 -9.361 6.213 -6.343 1.00 0.00 C ATOM 298 O GLY A 20 -10.173 6.853 -7.013 1.00 0.00 O ATOM 0 H GLY A 20 -6.400 5.435 -5.467 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -7.591 7.284 -5.761 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -7.682 6.931 -7.475 1.00 0.00 H new ATOM 302 N MET A 21 -9.718 5.177 -5.579 1.00 0.00 N ATOM 303 CA MET A 21 -11.095 4.705 -5.383 1.00 0.00 C ATOM 304 C MET A 21 -11.794 5.448 -4.223 1.00 0.00 C ATOM 305 O MET A 21 -11.274 6.430 -3.681 1.00 0.00 O ATOM 306 CB MET A 21 -11.082 3.176 -5.168 1.00 0.00 C ATOM 307 CG MET A 21 -10.389 2.397 -6.296 1.00 0.00 C ATOM 308 SD MET A 21 -11.342 2.322 -7.839 1.00 0.00 S ATOM 309 CE MET A 21 -10.058 1.746 -8.982 1.00 0.00 C ATOM 0 H MET A 21 -9.035 4.624 -5.062 1.00 0.00 H new ATOM 0 HA MET A 21 -11.678 4.927 -6.277 1.00 0.00 H new ATOM 0 HB2 MET A 21 -10.581 2.955 -4.226 1.00 0.00 H new ATOM 0 HB3 MET A 21 -12.109 2.823 -5.073 1.00 0.00 H new ATOM 0 HG2 MET A 21 -9.423 2.858 -6.501 1.00 0.00 H new ATOM 0 HG3 MET A 21 -10.192 1.381 -5.954 1.00 0.00 H new ATOM 0 HE1 MET A 21 -10.522 1.393 -9.903 1.00 0.00 H new ATOM 0 HE2 MET A 21 -9.378 2.567 -9.210 1.00 0.00 H new ATOM 0 HE3 MET A 21 -9.500 0.931 -8.522 1.00 0.00 H new ATOM 319 N VAL A 22 -12.989 4.980 -3.842 1.00 0.00 N ATOM 320 CA VAL A 22 -13.733 5.443 -2.658 1.00 0.00 C ATOM 321 C VAL A 22 -12.945 5.091 -1.389 1.00 0.00 C ATOM 322 O VAL A 22 -12.572 3.936 -1.210 1.00 0.00 O ATOM 323 CB VAL A 22 -15.131 4.796 -2.624 1.00 0.00 C ATOM 324 CG1 VAL A 22 -15.873 5.056 -1.312 1.00 0.00 C ATOM 325 CG2 VAL A 22 -15.993 5.365 -3.756 1.00 0.00 C ATOM 0 H VAL A 22 -13.480 4.251 -4.360 1.00 0.00 H new ATOM 0 HA VAL A 22 -13.858 6.525 -2.709 1.00 0.00 H new ATOM 0 HB VAL A 22 -14.974 3.723 -2.732 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -16.851 4.576 -1.346 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -15.297 4.648 -0.481 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -16.000 6.130 -1.172 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -16.981 4.905 -3.728 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -16.092 6.443 -3.631 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -15.521 5.152 -4.715 1.00 0.00 H new ATOM 335 N CYS A 23 -12.776 6.055 -0.479 1.00 0.00 N ATOM 336 CA CYS A 23 -12.019 5.900 0.767 1.00 0.00 C ATOM 337 C CYS A 23 -12.949 5.947 1.993 1.00 0.00 C ATOM 338 O CYS A 23 -13.149 6.999 2.606 1.00 0.00 O ATOM 339 CB CYS A 23 -10.915 6.964 0.786 1.00 0.00 C ATOM 340 SG CYS A 23 -9.660 6.836 2.093 1.00 0.00 S ATOM 0 H CYS A 23 -13.172 6.988 -0.591 1.00 0.00 H new ATOM 0 HA CYS A 23 -11.546 4.919 0.816 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -10.404 6.938 -0.176 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -11.390 7.942 0.868 1.00 0.00 H new ATOM 345 N ARG A 24 -13.582 4.810 2.308 1.00 0.00 N ATOM 346 CA ARG A 24 -14.437 4.610 3.494 1.00 0.00 C ATOM 347 C ARG A 24 -14.098 3.279 4.151 1.00 0.00 C ATOM 348 O ARG A 24 -14.418 2.244 3.583 1.00 0.00 O ATOM 349 CB ARG A 24 -15.945 4.692 3.147 1.00 0.00 C ATOM 350 CG ARG A 24 -16.517 6.120 3.046 1.00 0.00 C ATOM 351 CD ARG A 24 -16.463 6.596 1.581 1.00 0.00 C ATOM 352 NE ARG A 24 -16.769 8.025 1.632 1.00 0.00 N ATOM 353 CZ ARG A 24 -17.269 8.787 0.675 1.00 0.00 C ATOM 354 NH1 ARG A 24 -17.687 8.375 -0.486 1.00 0.00 N ATOM 355 NH2 ARG A 24 -17.348 10.057 0.910 1.00 0.00 N1+ ATOM 0 H ARG A 24 -13.513 3.974 1.728 1.00 0.00 H new ATOM 0 HA ARG A 24 -14.235 5.418 4.197 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -16.112 4.183 2.198 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -16.506 4.145 3.905 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -17.545 6.137 3.407 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -15.945 6.797 3.680 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -15.480 6.419 1.145 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -17.186 6.060 0.966 1.00 0.00 H new ATOM 0 HE ARG A 24 -16.572 8.492 2.517 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -17.644 7.383 -0.721 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -18.058 9.044 -1.161 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -17.031 10.431 1.805 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -17.727 10.684 0.201 1.00 0.00 H new ATOM 369 N LEU A 25 -13.375 3.299 5.278 1.00 0.00 N ATOM 370 CA LEU A 25 -12.757 2.142 5.961 1.00 0.00 C ATOM 371 C LEU A 25 -11.697 1.391 5.128 1.00 0.00 C ATOM 372 O LEU A 25 -10.749 0.836 5.673 1.00 0.00 O ATOM 373 CB LEU A 25 -13.818 1.149 6.493 1.00 0.00 C ATOM 374 CG LEU A 25 -14.750 1.674 7.600 1.00 0.00 C ATOM 375 CD1 LEU A 25 -15.947 2.472 7.076 1.00 0.00 C ATOM 376 CD2 LEU A 25 -15.328 0.501 8.392 1.00 0.00 C ATOM 0 H LEU A 25 -13.192 4.173 5.771 1.00 0.00 H new ATOM 0 HA LEU A 25 -12.224 2.585 6.803 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -14.433 0.824 5.654 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -13.302 0.267 6.871 1.00 0.00 H new ATOM 0 HG LEU A 25 -14.129 2.332 8.208 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -16.556 2.808 7.915 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -15.591 3.337 6.517 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -16.548 1.840 6.422 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -15.987 0.879 9.174 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -15.894 -0.146 7.722 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -14.516 -0.067 8.845 1.00 0.00 H new ATOM 388 N TRP A 26 -11.783 1.412 3.806 1.00 0.00 N ATOM 389 CA TRP A 26 -10.915 0.737 2.848 1.00 0.00 C ATOM 390 C TRP A 26 -10.942 1.463 1.496 1.00 0.00 C ATOM 391 O TRP A 26 -11.750 2.367 1.306 1.00 0.00 O ATOM 392 CB TRP A 26 -11.305 -0.751 2.739 1.00 0.00 C ATOM 393 CG TRP A 26 -12.698 -1.142 3.153 1.00 0.00 C ATOM 394 CD1 TRP A 26 -13.030 -1.709 4.339 1.00 0.00 C ATOM 395 CD2 TRP A 26 -13.974 -0.757 2.545 1.00 0.00 C ATOM 396 NE1 TRP A 26 -14.401 -1.822 4.442 1.00 0.00 N ATOM 397 CE2 TRP A 26 -15.034 -1.221 3.381 1.00 0.00 C ATOM 398 CE3 TRP A 26 -14.347 -0.023 1.398 1.00 0.00 C ATOM 399 CZ2 TRP A 26 -16.386 -1.026 3.065 1.00 0.00 C ATOM 400 CZ3 TRP A 26 -15.699 0.166 1.060 1.00 0.00 C ATOM 401 CH2 TRP A 26 -16.717 -0.351 1.880 1.00 0.00 C ATOM 0 H TRP A 26 -12.518 1.942 3.338 1.00 0.00 H new ATOM 0 HA TRP A 26 -9.884 0.772 3.199 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -11.164 -1.059 1.703 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -10.602 -1.327 3.341 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -12.324 -2.026 5.093 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -14.883 -2.292 5.208 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -13.579 0.401 0.768 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -17.161 -1.390 3.724 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -15.957 0.712 0.165 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -17.752 -0.229 1.598 1.00 0.00 H new ATOM 412 N CYS A 27 -10.076 1.070 0.556 1.00 0.00 N ATOM 413 CA CYS A 27 -10.004 1.654 -0.790 1.00 0.00 C ATOM 414 C CYS A 27 -10.561 0.684 -1.854 1.00 0.00 C ATOM 415 O CYS A 27 -9.897 0.403 -2.852 1.00 0.00 O ATOM 416 CB CYS A 27 -8.576 2.159 -1.058 1.00 0.00 C ATOM 417 SG CYS A 27 -8.415 3.224 -2.517 1.00 0.00 S ATOM 0 H CYS A 27 -9.395 0.326 0.710 1.00 0.00 H new ATOM 0 HA CYS A 27 -10.653 2.527 -0.856 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -8.228 2.708 -0.183 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -7.917 1.299 -1.177 1.00 0.00 H new ATOM 422 N LYS A 28 -11.705 0.038 -1.570 1.00 0.00 N ATOM 423 CA LYS A 28 -12.307 -0.994 -2.441 1.00 0.00 C ATOM 424 C LYS A 28 -12.615 -0.427 -3.831 1.00 0.00 C ATOM 425 O LYS A 28 -13.107 0.695 -3.943 1.00 0.00 O ATOM 426 CB LYS A 28 -13.587 -1.587 -1.818 1.00 0.00 C ATOM 427 CG LYS A 28 -13.363 -2.437 -0.555 1.00 0.00 C ATOM 428 CD LYS A 28 -12.710 -3.815 -0.748 1.00 0.00 C ATOM 429 CE LYS A 28 -13.644 -4.913 -1.283 1.00 0.00 C ATOM 430 NZ LYS A 28 -13.781 -4.913 -2.758 1.00 0.00 N1+ ATOM 0 H LYS A 28 -12.245 0.217 -0.723 1.00 0.00 H new ATOM 0 HA LYS A 28 -11.575 -1.796 -2.542 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -14.265 -0.770 -1.572 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -14.086 -2.201 -2.567 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -12.744 -1.863 0.135 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -14.328 -2.584 -0.070 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.870 -3.708 -1.435 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -12.301 -4.142 0.208 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -13.269 -5.885 -0.962 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -14.630 -4.788 -0.836 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -13.995 -5.876 -3.087 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -14.553 -4.273 -3.035 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -12.892 -4.589 -3.189 1.00 0.00 H new ATOM 444 N LYS A 29 -12.369 -1.211 -4.887 1.00 0.00 N ATOM 445 CA LYS A 29 -12.568 -0.777 -6.283 1.00 0.00 C ATOM 446 C LYS A 29 -14.036 -0.410 -6.546 1.00 0.00 C ATOM 447 O LYS A 29 -14.938 -1.130 -6.118 1.00 0.00 O ATOM 448 CB LYS A 29 -12.001 -1.813 -7.275 1.00 0.00 C ATOM 449 CG LYS A 29 -10.473 -1.959 -7.120 1.00 0.00 C ATOM 450 CD LYS A 29 -9.826 -3.004 -8.043 1.00 0.00 C ATOM 451 CE LYS A 29 -9.791 -2.594 -9.522 1.00 0.00 C ATOM 452 NZ LYS A 29 -9.017 -3.566 -10.332 1.00 0.00 N1+ ATOM 0 H LYS A 29 -12.025 -2.168 -4.802 1.00 0.00 H new ATOM 0 HA LYS A 29 -11.998 0.137 -6.449 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -12.479 -2.778 -7.109 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -12.238 -1.511 -8.295 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -10.009 -0.991 -7.310 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -10.251 -2.222 -6.086 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -8.807 -3.192 -7.704 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -10.371 -3.943 -7.950 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -10.809 -2.525 -9.907 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -9.347 -1.603 -9.617 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -9.011 -3.262 -11.327 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -8.040 -3.612 -9.978 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -9.456 -4.506 -10.260 1.00 0.00 H new ATOM 466 N LYS A 30 -14.283 0.753 -7.159 1.00 0.00 N ATOM 467 CA LYS A 30 -15.624 1.370 -7.197 1.00 0.00 C ATOM 468 C LYS A 30 -15.838 2.268 -8.427 1.00 0.00 C ATOM 469 O LYS A 30 -16.470 3.315 -8.329 1.00 0.00 O ATOM 470 CB LYS A 30 -15.853 2.125 -5.862 1.00 0.00 C ATOM 471 CG LYS A 30 -17.328 2.126 -5.424 1.00 0.00 C ATOM 472 CD LYS A 30 -17.741 0.791 -4.776 1.00 0.00 C ATOM 473 CE LYS A 30 -17.282 0.698 -3.313 1.00 0.00 C ATOM 474 NZ LYS A 30 -18.231 1.401 -2.419 1.00 0.00 N1+ ATOM 0 H LYS A 30 -13.566 1.295 -7.642 1.00 0.00 H new ATOM 0 HA LYS A 30 -16.372 0.584 -7.302 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -15.247 1.665 -5.081 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -15.509 3.154 -5.968 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -17.495 2.939 -4.717 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -17.962 2.320 -6.289 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -18.825 0.684 -4.824 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -17.314 -0.036 -5.344 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -17.204 -0.348 -3.017 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -16.288 1.133 -3.210 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -17.902 1.326 -1.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -18.286 2.404 -2.690 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -19.173 0.968 -2.503 1.00 0.00 H new ATOM 488 N LEU A 31 -15.212 1.933 -9.557 1.00 0.00 N ATOM 489 CA LEU A 31 -14.926 2.883 -10.635 1.00 0.00 C ATOM 490 C LEU A 31 -15.176 2.302 -12.033 1.00 0.00 C ATOM 491 O LEU A 31 -14.956 1.119 -12.278 1.00 0.00 O ATOM 492 CB LEU A 31 -13.471 3.340 -10.428 1.00 0.00 C ATOM 493 CG LEU A 31 -12.922 4.436 -11.354 1.00 0.00 C ATOM 494 CD1 LEU A 31 -13.739 5.724 -11.249 1.00 0.00 C ATOM 495 CD2 LEU A 31 -11.480 4.728 -10.928 1.00 0.00 C ATOM 0 H LEU A 31 -14.886 0.986 -9.752 1.00 0.00 H new ATOM 0 HA LEU A 31 -15.608 3.732 -10.588 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -13.374 3.691 -9.401 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -12.828 2.465 -10.528 1.00 0.00 H new ATOM 0 HG LEU A 31 -12.976 4.089 -12.386 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -13.321 6.476 -11.918 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -14.773 5.523 -11.530 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -13.707 6.093 -10.224 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -11.061 5.504 -11.569 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -11.468 5.067 -9.892 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -10.883 3.821 -11.020 1.00 0.00 H new