USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=5 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= 1.21 K(o=1.2,f=-1.4) USER MOD Single : A 6 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.057) USER MOD Single : A 8 MET CE :methyl -147:sc= -0.136 (180deg=-1.58) USER MOD Single : A 9 GLN : amide:sc= -0.49 K(o=-0.49,f=-5.5!) 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 180:sc= -0.0115 (180deg=-0.0115) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 -1.683 -4.943 -1.595 1.00 0.00 N ATOM 25 CA TYR A 3 -2.231 -3.708 -2.148 1.00 0.00 C ATOM 26 C TYR A 3 -3.265 -3.229 -1.123 1.00 0.00 C ATOM 27 O TYR A 3 -4.191 -3.955 -0.761 1.00 0.00 O ATOM 28 CB TYR A 3 -2.922 -4.001 -3.501 1.00 0.00 C ATOM 29 CG TYR A 3 -2.380 -5.181 -4.294 1.00 0.00 C ATOM 30 CD1 TYR A 3 -2.781 -6.492 -3.960 1.00 0.00 C ATOM 31 CD2 TYR A 3 -1.458 -4.976 -5.338 1.00 0.00 C ATOM 32 CE1 TYR A 3 -2.246 -7.597 -4.646 1.00 0.00 C ATOM 33 CE2 TYR A 3 -0.933 -6.081 -6.036 1.00 0.00 C ATOM 34 CZ TYR A 3 -1.318 -7.392 -5.685 1.00 0.00 C ATOM 35 OH TYR A 3 -0.823 -8.455 -6.369 1.00 0.00 O ATOM 0 HA TYR A 3 -1.459 -2.960 -2.327 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -3.982 -4.173 -3.314 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -2.849 -3.109 -4.123 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -3.503 -6.648 -3.172 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -1.154 -3.974 -5.603 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -2.546 -8.599 -4.377 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -0.233 -5.924 -6.843 1.00 0.00 H new ATOM 0 HH TYR A 3 -0.196 -8.140 -7.053 1.00 0.00 H new ATOM 45 N CYS A 4 -3.173 -1.946 -0.787 1.00 0.00 N ATOM 46 CA CYS A 4 -4.115 -1.148 -0.008 1.00 0.00 C ATOM 47 C CYS A 4 -5.605 -1.456 -0.292 1.00 0.00 C ATOM 48 O CYS A 4 -6.403 -1.680 0.621 1.00 0.00 O ATOM 49 CB CYS A 4 -3.836 0.342 -0.314 1.00 0.00 C ATOM 50 SG CYS A 4 -2.396 0.851 -1.319 1.00 0.00 S ATOM 0 H CYS A 4 -2.369 -1.390 -1.078 1.00 0.00 H new ATOM 0 HA CYS A 4 -3.958 -1.398 1.041 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -4.724 0.737 -0.808 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.751 0.853 0.645 1.00 0.00 H new ATOM 55 N GLN A 5 -5.968 -1.482 -1.579 1.00 0.00 N ATOM 56 CA GLN A 5 -7.327 -1.762 -2.057 1.00 0.00 C ATOM 57 C GLN A 5 -7.740 -3.215 -1.761 1.00 0.00 C ATOM 58 O GLN A 5 -8.706 -3.480 -1.041 1.00 0.00 O ATOM 59 CB GLN A 5 -7.377 -1.388 -3.556 1.00 0.00 C ATOM 60 CG GLN A 5 -8.704 -1.661 -4.289 1.00 0.00 C ATOM 61 CD GLN A 5 -8.753 -2.995 -5.031 1.00 0.00 C ATOM 62 OE1 GLN A 5 -9.220 -3.986 -4.493 1.00 0.00 O ATOM 63 NE2 GLN A 5 -8.044 -3.143 -6.126 1.00 0.00 N ATOM 0 H GLN A 5 -5.308 -1.304 -2.336 1.00 0.00 H new ATOM 0 HA GLN A 5 -8.064 -1.160 -1.525 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -7.147 -0.327 -3.651 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -6.585 -1.933 -4.070 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -9.518 -1.632 -3.564 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -8.883 -0.856 -5.002 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -7.646 -2.327 -6.590 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -7.892 -4.074 -6.513 1.00 0.00 H new ATOM 72 N LYS A 6 -6.915 -4.167 -2.209 1.00 0.00 N ATOM 73 CA LYS A 6 -7.115 -5.621 -2.073 1.00 0.00 C ATOM 74 C LYS A 6 -6.912 -6.195 -0.663 1.00 0.00 C ATOM 75 O LYS A 6 -7.107 -7.394 -0.481 1.00 0.00 O ATOM 76 CB LYS A 6 -6.286 -6.347 -3.152 1.00 0.00 C ATOM 77 CG LYS A 6 -7.210 -6.955 -4.210 1.00 0.00 C ATOM 78 CD LYS A 6 -6.474 -7.310 -5.507 1.00 0.00 C ATOM 79 CE LYS A 6 -7.354 -8.177 -6.417 1.00 0.00 C ATOM 80 NZ LYS A 6 -8.642 -7.522 -6.747 1.00 0.00 N1+ ATOM 0 H LYS A 6 -6.050 -3.939 -2.699 1.00 0.00 H new ATOM 0 HA LYS A 6 -8.176 -5.808 -2.239 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.595 -5.647 -3.622 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.683 -7.130 -2.692 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -7.677 -7.853 -3.805 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -8.012 -6.251 -4.433 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -6.191 -6.397 -6.031 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -5.552 -7.842 -5.273 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -6.814 -8.396 -7.338 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -7.549 -9.131 -5.927 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -9.126 -8.063 -7.492 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -9.242 -7.489 -5.898 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -8.463 -6.554 -7.083 1.00 0.00 H new ATOM 94 N TRP A 7 -6.640 -5.354 0.337 1.00 0.00 N ATOM 95 CA TRP A 7 -6.567 -5.733 1.755 1.00 0.00 C ATOM 96 C TRP A 7 -7.333 -4.848 2.752 1.00 0.00 C ATOM 97 O TRP A 7 -7.164 -5.009 3.960 1.00 0.00 O ATOM 98 CB TRP A 7 -5.123 -6.062 2.173 1.00 0.00 C ATOM 99 CG TRP A 7 -4.756 -7.506 2.025 1.00 0.00 C ATOM 100 CD1 TRP A 7 -4.097 -8.075 0.990 1.00 0.00 C ATOM 101 CD2 TRP A 7 -5.260 -8.624 2.823 1.00 0.00 C ATOM 102 NE1 TRP A 7 -4.021 -9.440 1.186 1.00 0.00 N ATOM 103 CE2 TRP A 7 -4.718 -9.834 2.305 1.00 0.00 C ATOM 104 CE3 TRP A 7 -6.134 -8.737 3.928 1.00 0.00 C ATOM 105 CZ2 TRP A 7 -4.949 -11.081 2.904 1.00 0.00 C ATOM 106 CZ3 TRP A 7 -6.382 -9.986 4.535 1.00 0.00 C ATOM 107 CH2 TRP A 7 -5.772 -11.152 4.040 1.00 0.00 C ATOM 0 H TRP A 7 -6.459 -4.362 0.181 1.00 0.00 H new ATOM 0 HA TRP A 7 -7.147 -6.653 1.822 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -4.438 -5.461 1.575 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -4.981 -5.767 3.213 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -3.693 -7.544 0.141 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -3.510 -10.078 0.576 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -6.620 -7.853 4.314 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -4.500 -11.975 2.497 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -7.045 -10.047 5.386 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -5.936 -12.099 4.532 1.00 0.00 H new ATOM 118 N MET A 8 -8.232 -3.968 2.293 1.00 0.00 N ATOM 119 CA MET A 8 -9.100 -3.161 3.176 1.00 0.00 C ATOM 120 C MET A 8 -8.325 -2.300 4.200 1.00 0.00 C ATOM 121 O MET A 8 -8.536 -2.381 5.408 1.00 0.00 O ATOM 122 CB MET A 8 -10.186 -4.035 3.838 1.00 0.00 C ATOM 123 CG MET A 8 -11.157 -4.662 2.833 1.00 0.00 C ATOM 124 SD MET A 8 -12.694 -5.208 3.624 1.00 0.00 S ATOM 125 CE MET A 8 -13.924 -4.488 2.505 1.00 0.00 C ATOM 0 H MET A 8 -8.382 -3.792 1.300 1.00 0.00 H new ATOM 0 HA MET A 8 -9.601 -2.438 2.533 1.00 0.00 H new ATOM 0 HB2 MET A 8 -9.705 -4.828 4.411 1.00 0.00 H new ATOM 0 HB3 MET A 8 -10.749 -3.427 4.546 1.00 0.00 H new ATOM 0 HG2 MET A 8 -11.389 -3.938 2.052 1.00 0.00 H new ATOM 0 HG3 MET A 8 -10.677 -5.512 2.347 1.00 0.00 H new ATOM 0 HE1 MET A 8 -14.811 -4.206 3.072 1.00 0.00 H new ATOM 0 HE2 MET A 8 -13.505 -3.605 2.023 1.00 0.00 H new ATOM 0 HE3 MET A 8 -14.197 -5.220 1.745 1.00 0.00 H new ATOM 135 N GLN A 9 -7.417 -1.466 3.694 1.00 0.00 N ATOM 136 CA GLN A 9 -6.383 -0.695 4.415 1.00 0.00 C ATOM 137 C GLN A 9 -6.790 0.314 5.521 1.00 0.00 C ATOM 138 O GLN A 9 -5.950 1.121 5.927 1.00 0.00 O ATOM 139 CB GLN A 9 -5.610 0.076 3.338 1.00 0.00 C ATOM 140 CG GLN A 9 -6.518 1.084 2.604 1.00 0.00 C ATOM 141 CD GLN A 9 -5.770 2.082 1.744 1.00 0.00 C ATOM 142 OE1 GLN A 9 -6.206 2.405 0.653 1.00 0.00 O ATOM 143 NE2 GLN A 9 -4.652 2.613 2.174 1.00 0.00 N ATOM 0 H GLN A 9 -7.375 -1.292 2.690 1.00 0.00 H new ATOM 0 HA GLN A 9 -5.837 -1.448 4.984 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -4.774 0.604 3.796 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -5.188 -0.626 2.619 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -7.219 0.534 1.976 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -7.109 1.628 3.341 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -4.280 2.349 3.086 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -4.154 3.291 1.597 1.00 0.00 H new ATOM 152 N THR A 10 -8.066 0.415 5.907 1.00 0.00 N ATOM 153 CA THR A 10 -8.586 1.571 6.669 1.00 0.00 C ATOM 154 C THR A 10 -8.354 2.904 5.948 1.00 0.00 C ATOM 155 O THR A 10 -7.482 3.684 6.320 1.00 0.00 O ATOM 156 CB THR A 10 -8.039 1.605 8.106 1.00 0.00 C ATOM 157 OG1 THR A 10 -8.059 0.317 8.672 1.00 0.00 O ATOM 158 CG2 THR A 10 -8.916 2.486 8.982 1.00 0.00 C ATOM 0 H THR A 10 -8.770 -0.295 5.705 1.00 0.00 H new ATOM 0 HA THR A 10 -9.665 1.433 6.733 1.00 0.00 H new ATOM 0 HB THR A 10 -7.021 1.990 8.059 1.00 0.00 H new ATOM 0 HG1 THR A 10 -7.706 0.356 9.586 1.00 0.00 H new ATOM 0 HG21 THR A 10 -8.518 2.502 9.997 1.00 0.00 H new ATOM 0 HG22 THR A 10 -8.929 3.500 8.582 1.00 0.00 H new ATOM 0 HG23 THR A 10 -9.931 2.089 8.997 1.00 0.00 H new ATOM 166 N CYS A 11 -9.086 3.154 4.858 1.00 0.00 N ATOM 167 CA CYS A 11 -8.904 4.361 4.042 1.00 0.00 C ATOM 168 C CYS A 11 -9.481 5.605 4.746 1.00 0.00 C ATOM 169 O CYS A 11 -10.643 5.977 4.568 1.00 0.00 O ATOM 170 CB CYS A 11 -9.475 4.112 2.646 1.00 0.00 C ATOM 171 SG CYS A 11 -8.944 5.267 1.363 1.00 0.00 S ATOM 0 H CYS A 11 -9.817 2.530 4.517 1.00 0.00 H new ATOM 0 HA CYS A 11 -7.843 4.578 3.921 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -9.201 3.103 2.336 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -10.563 4.142 2.708 1.00 0.00 H new ATOM 176 N ASP A 12 -8.727 6.149 5.696 1.00 0.00 N ATOM 177 CA ASP A 12 -9.022 7.394 6.409 1.00 0.00 C ATOM 178 C ASP A 12 -8.869 8.661 5.558 1.00 0.00 C ATOM 179 O ASP A 12 -8.158 8.662 4.556 1.00 0.00 O ATOM 180 CB ASP A 12 -8.178 7.455 7.695 1.00 0.00 C ATOM 181 CG ASP A 12 -8.613 6.419 8.734 1.00 0.00 C ATOM 182 OD1 ASP A 12 -7.756 5.928 9.498 1.00 0.00 O ATOM 183 OD2 ASP A 12 -9.820 6.094 8.802 1.00 0.00 O1- ATOM 0 H ASP A 12 -7.856 5.718 6.006 1.00 0.00 H new ATOM 0 HA ASP A 12 -10.081 7.375 6.666 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -7.129 7.295 7.445 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -8.254 8.452 8.128 1.00 0.00 H new ATOM 188 N SER A 13 -9.423 9.786 6.010 1.00 0.00 N ATOM 189 CA SER A 13 -9.244 11.098 5.368 1.00 0.00 C ATOM 190 C SER A 13 -7.775 11.557 5.348 1.00 0.00 C ATOM 191 O SER A 13 -7.412 12.419 4.548 1.00 0.00 O ATOM 192 CB SER A 13 -10.127 12.121 6.091 1.00 0.00 C ATOM 193 OG SER A 13 -10.251 13.323 5.353 1.00 0.00 O ATOM 0 H SER A 13 -10.015 9.818 6.840 1.00 0.00 H new ATOM 0 HA SER A 13 -9.543 11.011 4.324 1.00 0.00 H new ATOM 0 HB2 SER A 13 -11.116 11.694 6.259 1.00 0.00 H new ATOM 0 HB3 SER A 13 -9.703 12.338 7.071 1.00 0.00 H new ATOM 0 HG SER A 13 -10.822 13.951 5.844 1.00 0.00 H new ATOM 199 N GLU A 14 -6.904 10.951 6.163 1.00 0.00 N ATOM 200 CA GLU A 14 -5.444 11.130 6.138 1.00 0.00 C ATOM 201 C GLU A 14 -4.686 9.929 5.521 1.00 0.00 C ATOM 202 O GLU A 14 -3.512 9.724 5.841 1.00 0.00 O ATOM 203 CB GLU A 14 -4.909 11.419 7.551 1.00 0.00 C ATOM 204 CG GLU A 14 -5.572 12.577 8.315 1.00 0.00 C ATOM 205 CD GLU A 14 -4.872 12.825 9.663 1.00 0.00 C ATOM 206 OE1 GLU A 14 -3.670 12.509 9.797 1.00 0.00 O ATOM 207 OE2 GLU A 14 -5.534 13.264 10.634 1.00 0.00 O1- ATOM 0 H GLU A 14 -7.206 10.298 6.886 1.00 0.00 H new ATOM 0 HA GLU A 14 -5.257 11.986 5.490 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -5.015 10.513 8.147 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -3.842 11.628 7.475 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.535 13.483 7.711 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -6.624 12.349 8.485 1.00 0.00 H new ATOM 214 N ARG A 15 -5.320 9.075 4.701 1.00 0.00 N ATOM 215 CA ARG A 15 -4.727 7.838 4.142 1.00 0.00 C ATOM 216 C ARG A 15 -4.673 7.861 2.607 1.00 0.00 C ATOM 217 O ARG A 15 -5.636 8.243 1.942 1.00 0.00 O ATOM 218 CB ARG A 15 -5.524 6.636 4.682 1.00 0.00 C ATOM 219 CG ARG A 15 -5.033 5.216 4.329 1.00 0.00 C ATOM 220 CD ARG A 15 -3.603 4.913 4.839 1.00 0.00 C ATOM 221 NE ARG A 15 -3.498 5.298 6.251 1.00 0.00 N ATOM 222 CZ ARG A 15 -4.024 4.694 7.302 1.00 0.00 C ATOM 223 NH1 ARG A 15 -4.671 3.563 7.305 1.00 0.00 N ATOM 224 NH2 ARG A 15 -3.915 5.293 8.444 1.00 0.00 N1+ ATOM 0 H ARG A 15 -6.282 9.225 4.398 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.688 7.756 4.461 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -5.553 6.717 5.769 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -6.550 6.731 4.327 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -5.723 4.486 4.752 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -5.059 5.090 3.247 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -3.380 3.852 4.722 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -2.870 5.460 4.246 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.951 6.136 6.446 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -4.812 3.054 6.433 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -5.036 3.187 8.180 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -3.439 6.193 8.504 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -4.306 4.865 9.284 1.00 0.00 H new ATOM 238 N LYS A 16 -3.543 7.416 2.045 1.00 0.00 N ATOM 239 CA LYS A 16 -3.338 7.184 0.598 1.00 0.00 C ATOM 240 C LYS A 16 -4.096 5.944 0.124 1.00 0.00 C ATOM 241 O LYS A 16 -4.254 5.023 0.915 1.00 0.00 O ATOM 242 CB LYS A 16 -1.845 6.960 0.294 1.00 0.00 C ATOM 243 CG LYS A 16 -0.871 8.018 0.817 1.00 0.00 C ATOM 244 CD LYS A 16 -0.933 9.382 0.128 1.00 0.00 C ATOM 245 CE LYS A 16 -0.197 10.406 1.005 1.00 0.00 C ATOM 246 NZ LYS A 16 -0.098 11.720 0.345 1.00 0.00 N1+ ATOM 0 H LYS A 16 -2.714 7.198 2.598 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.708 8.068 0.078 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.554 5.995 0.709 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.724 6.891 -0.787 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.058 8.161 1.881 1.00 0.00 H new ATOM 0 HG3 LYS A 16 0.143 7.630 0.721 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.473 9.329 -0.859 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.970 9.685 -0.019 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.721 10.515 1.955 1.00 0.00 H new ATOM 0 HE3 LYS A 16 0.803 10.037 1.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.405 12.384 0.968 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 0.424 11.621 -0.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.053 12.083 0.150 1.00 0.00 H new ATOM 260 N CYS A 17 -4.341 5.799 -1.179 1.00 0.00 N ATOM 261 CA CYS A 17 -4.786 4.529 -1.766 1.00 0.00 C ATOM 262 C CYS A 17 -4.050 4.184 -3.076 1.00 0.00 C ATOM 263 O CYS A 17 -3.674 5.045 -3.871 1.00 0.00 O ATOM 264 CB CYS A 17 -6.323 4.490 -1.869 1.00 0.00 C ATOM 265 SG CYS A 17 -7.007 3.052 -2.757 1.00 0.00 S ATOM 0 H CYS A 17 -4.238 6.554 -1.857 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.502 3.723 -1.090 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -6.739 4.506 -0.862 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -6.661 5.399 -2.368 1.00 0.00 H new ATOM 270 N CYS A 18 -3.879 2.877 -3.295 1.00 0.00 N ATOM 271 CA CYS A 18 -3.193 2.242 -4.425 1.00 0.00 C ATOM 272 C CYS A 18 -3.676 2.716 -5.805 1.00 0.00 C ATOM 273 O CYS A 18 -2.869 2.836 -6.727 1.00 0.00 O ATOM 274 CB CYS A 18 -3.436 0.732 -4.311 1.00 0.00 C ATOM 275 SG CYS A 18 -2.412 -0.159 -3.111 1.00 0.00 S ATOM 0 H CYS A 18 -4.243 2.185 -2.640 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.139 2.514 -4.366 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.483 0.573 -4.052 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.279 0.285 -5.293 1.00 0.00 H new ATOM 280 N GLU A 19 -4.970 3.016 -5.932 1.00 0.00 N ATOM 281 CA GLU A 19 -5.584 3.666 -7.101 1.00 0.00 C ATOM 282 C GLU A 19 -6.337 4.962 -6.740 1.00 0.00 C ATOM 283 O GLU A 19 -6.279 5.927 -7.501 1.00 0.00 O ATOM 284 CB GLU A 19 -6.453 2.688 -7.930 1.00 0.00 C ATOM 285 CG GLU A 19 -7.081 1.475 -7.205 1.00 0.00 C ATOM 286 CD GLU A 19 -6.199 0.211 -7.170 1.00 0.00 C ATOM 287 OE1 GLU A 19 -6.683 -0.844 -6.708 1.00 0.00 O ATOM 288 OE2 GLU A 19 -5.017 0.252 -7.585 1.00 0.00 O1- ATOM 0 H GLU A 19 -5.648 2.807 -5.199 1.00 0.00 H new ATOM 0 HA GLU A 19 -4.759 3.970 -7.745 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -7.262 3.262 -8.381 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -5.839 2.307 -8.746 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -7.316 1.764 -6.181 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -8.025 1.228 -7.691 1.00 0.00 H new ATOM 295 N GLY A 20 -6.920 5.065 -5.540 1.00 0.00 N ATOM 296 CA GLY A 20 -7.636 6.266 -5.090 1.00 0.00 C ATOM 297 C GLY A 20 -9.140 6.199 -5.356 1.00 0.00 C ATOM 298 O GLY A 20 -9.673 6.966 -6.161 1.00 0.00 O ATOM 0 H GLY A 20 -6.909 4.314 -4.850 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -7.467 6.404 -4.022 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -7.222 7.139 -5.594 1.00 0.00 H new ATOM 302 N MET A 21 -9.808 5.233 -4.721 1.00 0.00 N ATOM 303 CA MET A 21 -11.204 4.859 -4.986 1.00 0.00 C ATOM 304 C MET A 21 -12.097 5.149 -3.767 1.00 0.00 C ATOM 305 O MET A 21 -11.716 5.938 -2.903 1.00 0.00 O ATOM 306 CB MET A 21 -11.256 3.383 -5.409 1.00 0.00 C ATOM 307 CG MET A 21 -10.190 2.984 -6.434 1.00 0.00 C ATOM 308 SD MET A 21 -10.087 3.991 -7.937 1.00 0.00 S ATOM 309 CE MET A 21 -11.772 3.894 -8.586 1.00 0.00 C ATOM 0 H MET A 21 -9.381 4.671 -3.985 1.00 0.00 H new ATOM 0 HA MET A 21 -11.597 5.465 -5.802 1.00 0.00 H new ATOM 0 HB2 MET A 21 -11.143 2.759 -4.523 1.00 0.00 H new ATOM 0 HB3 MET A 21 -12.241 3.171 -5.825 1.00 0.00 H new ATOM 0 HG2 MET A 21 -9.218 3.009 -5.941 1.00 0.00 H new ATOM 0 HG3 MET A 21 -10.372 1.951 -6.729 1.00 0.00 H new ATOM 0 HE1 MET A 21 -11.841 4.471 -9.508 1.00 0.00 H new ATOM 0 HE2 MET A 21 -12.024 2.853 -8.790 1.00 0.00 H new ATOM 0 HE3 MET A 21 -12.469 4.299 -7.852 1.00 0.00 H new ATOM 319 N VAL A 22 -13.298 4.565 -3.683 1.00 0.00 N ATOM 320 CA VAL A 22 -14.202 4.759 -2.534 1.00 0.00 C ATOM 321 C VAL A 22 -13.548 4.334 -1.217 1.00 0.00 C ATOM 322 O VAL A 22 -12.948 3.264 -1.164 1.00 0.00 O ATOM 323 CB VAL A 22 -15.565 4.071 -2.728 1.00 0.00 C ATOM 324 CG1 VAL A 22 -16.579 4.591 -1.703 1.00 0.00 C ATOM 325 CG2 VAL A 22 -16.141 4.326 -4.127 1.00 0.00 C ATOM 0 H VAL A 22 -13.673 3.947 -4.403 1.00 0.00 H new ATOM 0 HA VAL A 22 -14.395 5.830 -2.478 1.00 0.00 H new ATOM 0 HB VAL A 22 -15.395 3.002 -2.597 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -17.537 4.094 -1.855 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -16.218 4.383 -0.696 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -16.704 5.666 -1.829 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -17.103 3.823 -4.222 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -16.276 5.397 -4.275 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -15.454 3.939 -4.879 1.00 0.00 H new ATOM 335 N CYS A 23 -13.620 5.191 -0.193 1.00 0.00 N ATOM 336 CA CYS A 23 -12.617 5.278 0.876 1.00 0.00 C ATOM 337 C CYS A 23 -13.261 5.557 2.253 1.00 0.00 C ATOM 338 O CYS A 23 -13.565 6.712 2.563 1.00 0.00 O ATOM 339 CB CYS A 23 -11.630 6.382 0.443 1.00 0.00 C ATOM 340 SG CYS A 23 -10.251 6.812 1.539 1.00 0.00 S ATOM 0 H CYS A 23 -14.387 5.854 -0.081 1.00 0.00 H new ATOM 0 HA CYS A 23 -12.096 4.330 1.009 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -11.207 6.086 -0.517 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -12.208 7.290 0.270 1.00 0.00 H new ATOM 345 N ARG A 24 -13.548 4.501 3.033 1.00 0.00 N ATOM 346 CA ARG A 24 -13.873 4.484 4.490 1.00 0.00 C ATOM 347 C ARG A 24 -13.666 3.045 4.964 1.00 0.00 C ATOM 348 O ARG A 24 -14.188 2.159 4.305 1.00 0.00 O ATOM 349 CB ARG A 24 -15.344 4.805 4.876 1.00 0.00 C ATOM 350 CG ARG A 24 -16.104 5.959 4.216 1.00 0.00 C ATOM 351 CD ARG A 24 -16.632 5.449 2.859 1.00 0.00 C ATOM 352 NE ARG A 24 -17.551 6.473 2.367 1.00 0.00 N ATOM 353 CZ ARG A 24 -17.206 7.601 1.778 1.00 0.00 C ATOM 354 NH1 ARG A 24 -15.967 7.950 1.579 1.00 0.00 N ATOM 355 NH2 ARG A 24 -18.138 8.407 1.372 1.00 0.00 N1+ ATOM 0 H ARG A 24 -13.563 3.559 2.642 1.00 0.00 H new ATOM 0 HA ARG A 24 -13.242 5.253 4.934 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -15.924 3.899 4.699 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -15.358 4.988 5.950 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -16.928 6.287 4.849 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -15.449 6.818 4.074 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -15.813 5.292 2.157 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -17.141 4.492 2.974 1.00 0.00 H new ATOM 0 HE ARG A 24 -18.549 6.300 2.490 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -15.210 7.339 1.884 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -15.754 8.835 1.118 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -19.119 8.164 1.511 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -17.890 9.284 0.914 1.00 0.00 H new ATOM 369 N LEU A 25 -12.921 2.771 6.039 1.00 0.00 N ATOM 370 CA LEU A 25 -12.563 1.423 6.557 1.00 0.00 C ATOM 371 C LEU A 25 -11.794 0.506 5.564 1.00 0.00 C ATOM 372 O LEU A 25 -11.061 -0.391 5.977 1.00 0.00 O ATOM 373 CB LEU A 25 -13.801 0.700 7.143 1.00 0.00 C ATOM 374 CG LEU A 25 -14.435 1.333 8.402 1.00 0.00 C ATOM 375 CD1 LEU A 25 -15.335 2.536 8.097 1.00 0.00 C ATOM 376 CD2 LEU A 25 -15.307 0.302 9.123 1.00 0.00 C ATOM 0 H LEU A 25 -12.524 3.516 6.611 1.00 0.00 H new ATOM 0 HA LEU A 25 -11.847 1.620 7.355 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -14.564 0.646 6.367 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -13.517 -0.325 7.382 1.00 0.00 H new ATOM 0 HG LEU A 25 -13.596 1.668 9.012 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -15.745 2.929 9.027 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -14.750 3.312 7.602 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -16.150 2.224 7.444 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -15.750 0.756 10.009 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -16.099 -0.036 8.454 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -14.694 -0.549 9.420 1.00 0.00 H new ATOM 388 N TRP A 26 -11.832 0.813 4.274 1.00 0.00 N ATOM 389 CA TRP A 26 -11.269 0.125 3.121 1.00 0.00 C ATOM 390 C TRP A 26 -11.089 1.111 1.962 1.00 0.00 C ATOM 391 O TRP A 26 -11.687 2.184 1.983 1.00 0.00 O ATOM 392 CB TRP A 26 -12.193 -1.035 2.700 1.00 0.00 C ATOM 393 CG TRP A 26 -13.677 -0.843 2.888 1.00 0.00 C ATOM 394 CD1 TRP A 26 -14.368 -1.293 3.962 1.00 0.00 C ATOM 395 CD2 TRP A 26 -14.608 0.052 2.186 1.00 0.00 C ATOM 396 NE1 TRP A 26 -15.664 -0.826 3.925 1.00 0.00 N ATOM 397 CE2 TRP A 26 -15.865 0.028 2.866 1.00 0.00 C ATOM 398 CE3 TRP A 26 -14.519 0.918 1.072 1.00 0.00 C ATOM 399 CZ2 TRP A 26 -16.965 0.800 2.461 1.00 0.00 C ATOM 400 CZ3 TRP A 26 -15.620 1.684 0.647 1.00 0.00 C ATOM 401 CH2 TRP A 26 -16.840 1.640 1.343 1.00 0.00 C ATOM 0 H TRP A 26 -12.320 1.657 3.975 1.00 0.00 H new ATOM 0 HA TRP A 26 -10.294 -0.283 3.388 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -12.011 -1.245 1.646 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -11.895 -1.923 3.258 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -13.962 -1.927 4.736 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -16.385 -1.082 4.600 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -13.585 0.993 0.535 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -17.897 0.748 3.003 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -15.526 2.314 -0.225 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -17.674 2.247 1.021 1.00 0.00 H new ATOM 412 N CYS A 27 -10.347 0.723 0.924 1.00 0.00 N ATOM 413 CA CYS A 27 -10.388 1.383 -0.382 1.00 0.00 C ATOM 414 C CYS A 27 -10.929 0.364 -1.392 1.00 0.00 C ATOM 415 O CYS A 27 -10.431 -0.760 -1.420 1.00 0.00 O ATOM 416 CB CYS A 27 -9.010 1.945 -0.753 1.00 0.00 C ATOM 417 SG CYS A 27 -8.983 2.945 -2.268 1.00 0.00 S ATOM 0 H CYS A 27 -9.697 -0.062 0.966 1.00 0.00 H new ATOM 0 HA CYS A 27 -11.051 2.248 -0.372 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -8.646 2.554 0.075 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -8.313 1.115 -0.869 1.00 0.00 H new ATOM 422 N LYS A 28 -11.994 0.688 -2.135 1.00 0.00 N ATOM 423 CA LYS A 28 -12.717 -0.258 -3.010 1.00 0.00 C ATOM 424 C LYS A 28 -13.076 0.392 -4.348 1.00 0.00 C ATOM 425 O LYS A 28 -13.522 1.541 -4.394 1.00 0.00 O ATOM 426 CB LYS A 28 -13.978 -0.803 -2.308 1.00 0.00 C ATOM 427 CG LYS A 28 -13.731 -1.594 -1.008 1.00 0.00 C ATOM 428 CD LYS A 28 -13.008 -2.941 -1.147 1.00 0.00 C ATOM 429 CE LYS A 28 -13.838 -3.980 -1.905 1.00 0.00 C ATOM 430 NZ LYS A 28 -13.208 -5.316 -1.833 1.00 0.00 N1+ ATOM 0 H LYS A 28 -12.388 1.629 -2.149 1.00 0.00 H new ATOM 0 HA LYS A 28 -12.053 -1.098 -3.214 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -14.636 0.036 -2.082 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -14.511 -1.447 -3.008 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -13.152 -0.965 -0.332 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -14.694 -1.773 -0.530 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -12.061 -2.789 -1.666 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -12.770 -3.325 -0.155 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -14.843 -4.025 -1.485 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -13.941 -3.678 -2.947 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -13.790 -6.003 -2.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -12.258 -5.275 -2.255 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -13.132 -5.611 -0.839 1.00 0.00 H new ATOM 444 N LYS A 29 -12.862 -0.333 -5.450 1.00 0.00 N ATOM 445 CA LYS A 29 -13.146 0.144 -6.812 1.00 0.00 C ATOM 446 C LYS A 29 -14.649 0.272 -7.063 1.00 0.00 C ATOM 447 O LYS A 29 -15.420 -0.615 -6.705 1.00 0.00 O ATOM 448 CB LYS A 29 -12.452 -0.747 -7.861 1.00 0.00 C ATOM 449 CG LYS A 29 -11.016 -0.261 -8.125 1.00 0.00 C ATOM 450 CD LYS A 29 -10.174 -1.149 -9.052 1.00 0.00 C ATOM 451 CE LYS A 29 -10.892 -1.648 -10.311 1.00 0.00 C ATOM 452 NZ LYS A 29 -11.436 -0.575 -11.174 1.00 0.00 N1+ ATOM 0 H LYS A 29 -12.482 -1.279 -5.424 1.00 0.00 H new ATOM 0 HA LYS A 29 -12.730 1.147 -6.912 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -12.433 -1.780 -7.513 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -13.022 -0.734 -8.790 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -11.064 0.740 -8.555 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -10.500 -0.173 -7.169 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -9.288 -0.591 -9.356 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -9.828 -2.013 -8.485 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -10.197 -2.250 -10.896 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -11.709 -2.305 -10.012 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -11.904 -0.998 -12.001 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -12.126 -0.013 -10.636 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -10.661 0.041 -11.493 1.00 0.00 H new ATOM 466 N LYS A 30 -15.058 1.389 -7.671 1.00 0.00 N ATOM 467 CA LYS A 30 -16.463 1.700 -7.986 1.00 0.00 C ATOM 468 C LYS A 30 -16.558 2.671 -9.179 1.00 0.00 C ATOM 469 O LYS A 30 -17.223 3.705 -9.103 1.00 0.00 O ATOM 470 CB LYS A 30 -17.173 2.206 -6.708 1.00 0.00 C ATOM 471 CG LYS A 30 -18.657 1.813 -6.675 1.00 0.00 C ATOM 472 CD LYS A 30 -18.862 0.399 -6.110 1.00 0.00 C ATOM 473 CE LYS A 30 -20.225 -0.202 -6.466 1.00 0.00 C ATOM 474 NZ LYS A 30 -21.380 0.568 -5.954 1.00 0.00 N1+ ATOM 0 H LYS A 30 -14.411 2.120 -7.966 1.00 0.00 H new ATOM 0 HA LYS A 30 -16.986 0.799 -8.307 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -16.671 1.799 -5.830 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -17.085 3.291 -6.651 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -19.209 2.530 -6.068 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -19.069 1.865 -7.683 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -18.075 -0.254 -6.487 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -18.758 0.430 -5.025 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -20.304 -0.277 -7.551 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -20.276 -1.217 -6.072 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -22.263 0.097 -6.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -21.331 0.619 -4.916 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -21.359 1.530 -6.349 1.00 0.00 H new ATOM 488 N LEU A 31 -15.747 2.416 -10.211 1.00 0.00 N ATOM 489 CA LEU A 31 -15.512 3.332 -11.333 1.00 0.00 C ATOM 490 C LEU A 31 -15.295 2.577 -12.655 1.00 0.00 C ATOM 491 O LEU A 31 -14.473 1.665 -12.733 1.00 0.00 O ATOM 492 CB LEU A 31 -14.310 4.239 -10.997 1.00 0.00 C ATOM 493 CG LEU A 31 -14.093 5.403 -11.986 1.00 0.00 C ATOM 494 CD1 LEU A 31 -15.055 6.560 -11.708 1.00 0.00 C ATOM 495 CD2 LEU A 31 -12.667 5.944 -11.872 1.00 0.00 C ATOM 0 H LEU A 31 -15.222 1.545 -10.292 1.00 0.00 H new ATOM 0 HA LEU A 31 -16.400 3.948 -11.476 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -14.449 4.649 -9.997 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -13.407 3.629 -10.969 1.00 0.00 H new ATOM 0 HG LEU A 31 -14.275 5.007 -12.985 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -14.875 7.363 -12.423 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -16.083 6.210 -11.807 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -14.894 6.932 -10.696 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -12.532 6.764 -12.577 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -12.495 6.305 -10.858 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -11.957 5.149 -12.100 1.00 0.00 H new