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= 0.96 K(o=0.96,f=-5.7!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= 0.152 K(o=0.15,f=-4.2!) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0.00491 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 MET CE :methyl 174:sc= -0.63 (180deg=-0.818) USER MOD Single : A 28 LYS NZ :NH3+ -165:sc= -0.0178 (180deg=-0.199) 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 -0.269 -4.713 -0.849 1.00 0.00 N ATOM 25 CA TYR A 3 -1.392 -5.192 -0.045 1.00 0.00 C ATOM 26 C TYR A 3 -2.162 -4.089 0.681 1.00 0.00 C ATOM 27 O TYR A 3 -2.059 -3.935 1.896 1.00 0.00 O ATOM 28 CB TYR A 3 -1.055 -6.442 0.783 1.00 0.00 C ATOM 29 CG TYR A 3 -1.025 -7.735 -0.012 1.00 0.00 C ATOM 30 CD1 TYR A 3 -2.230 -8.305 -0.470 1.00 0.00 C ATOM 31 CD2 TYR A 3 0.198 -8.384 -0.266 1.00 0.00 C ATOM 32 CE1 TYR A 3 -2.215 -9.523 -1.174 1.00 0.00 C ATOM 33 CE2 TYR A 3 0.216 -9.611 -0.956 1.00 0.00 C ATOM 34 CZ TYR A 3 -0.992 -10.186 -1.404 1.00 0.00 C ATOM 35 OH TYR A 3 -0.983 -11.389 -2.032 1.00 0.00 O ATOM 0 HA TYR A 3 -2.134 -5.554 -0.757 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -0.083 -6.298 1.255 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -1.788 -6.540 1.584 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -3.168 -7.805 -0.280 1.00 0.00 H new ATOM 0 HD2 TYR A 3 1.124 -7.940 0.069 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -3.138 -9.949 -1.538 1.00 0.00 H new ATOM 0 HE2 TYR A 3 1.154 -10.112 -1.142 1.00 0.00 H new ATOM 0 HH TYR A 3 -0.060 -11.709 -2.113 1.00 0.00 H new ATOM 45 N CYS A 4 -2.868 -3.271 -0.106 1.00 0.00 N ATOM 46 CA CYS A 4 -3.482 -2.022 0.337 1.00 0.00 C ATOM 47 C CYS A 4 -4.936 -1.883 -0.150 1.00 0.00 C ATOM 48 O CYS A 4 -5.857 -2.155 0.624 1.00 0.00 O ATOM 49 CB CYS A 4 -2.575 -0.842 -0.039 1.00 0.00 C ATOM 50 SG CYS A 4 -1.983 -0.785 -1.755 1.00 0.00 S ATOM 0 H CYS A 4 -3.031 -3.467 -1.094 1.00 0.00 H new ATOM 0 HA CYS A 4 -3.566 -2.027 1.424 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -3.116 0.082 0.165 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -1.707 -0.856 0.620 1.00 0.00 H new ATOM 55 N GLN A 5 -5.166 -1.619 -1.443 1.00 0.00 N ATOM 56 CA GLN A 5 -6.520 -1.660 -2.013 1.00 0.00 C ATOM 57 C GLN A 5 -7.094 -3.077 -1.893 1.00 0.00 C ATOM 58 O GLN A 5 -8.101 -3.282 -1.211 1.00 0.00 O ATOM 59 CB GLN A 5 -6.564 -1.101 -3.455 1.00 0.00 C ATOM 60 CG GLN A 5 -5.971 -1.949 -4.600 1.00 0.00 C ATOM 61 CD GLN A 5 -4.459 -2.127 -4.530 1.00 0.00 C ATOM 62 OE1 GLN A 5 -3.937 -2.879 -3.711 1.00 0.00 O ATOM 63 NE2 GLN A 5 -3.707 -1.358 -5.280 1.00 0.00 N ATOM 0 H GLN A 5 -4.436 -1.376 -2.112 1.00 0.00 H new ATOM 0 HA GLN A 5 -7.163 -0.997 -1.435 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -7.607 -0.900 -3.699 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -6.047 -0.142 -3.453 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -6.442 -2.932 -4.590 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -6.227 -1.483 -5.552 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -4.137 -0.732 -5.961 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -2.692 -1.386 -5.182 1.00 0.00 H new ATOM 72 N LYS A 6 -6.328 -4.085 -2.334 1.00 0.00 N ATOM 73 CA LYS A 6 -6.660 -5.518 -2.257 1.00 0.00 C ATOM 74 C LYS A 6 -6.730 -6.091 -0.835 1.00 0.00 C ATOM 75 O LYS A 6 -7.099 -7.252 -0.675 1.00 0.00 O ATOM 76 CB LYS A 6 -5.700 -6.315 -3.170 1.00 0.00 C ATOM 77 CG LYS A 6 -6.346 -6.547 -4.547 1.00 0.00 C ATOM 78 CD LYS A 6 -5.432 -7.218 -5.583 1.00 0.00 C ATOM 79 CE LYS A 6 -4.841 -8.572 -5.172 1.00 0.00 C ATOM 80 NZ LYS A 6 -5.870 -9.596 -4.884 1.00 0.00 N1+ ATOM 0 H LYS A 6 -5.422 -3.919 -2.773 1.00 0.00 H new ATOM 0 HA LYS A 6 -7.682 -5.625 -2.619 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -4.763 -5.771 -3.287 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.458 -7.272 -2.708 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -7.236 -7.162 -4.416 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -6.678 -5.587 -4.943 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -5.997 -7.354 -6.505 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.611 -6.538 -5.810 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.191 -8.934 -5.969 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -4.217 -8.435 -4.289 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -5.407 -10.487 -4.612 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -6.476 -9.269 -4.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -6.451 -9.752 -5.732 1.00 0.00 H new ATOM 94 N TRP A 7 -6.470 -5.287 0.195 1.00 0.00 N ATOM 95 CA TRP A 7 -6.449 -5.712 1.599 1.00 0.00 C ATOM 96 C TRP A 7 -7.158 -4.725 2.546 1.00 0.00 C ATOM 97 O TRP A 7 -7.030 -4.816 3.761 1.00 0.00 O ATOM 98 CB TRP A 7 -5.002 -6.080 1.956 1.00 0.00 C ATOM 99 CG TRP A 7 -4.727 -6.599 3.331 1.00 0.00 C ATOM 100 CD1 TRP A 7 -5.091 -7.820 3.784 1.00 0.00 C ATOM 101 CD2 TRP A 7 -4.244 -5.874 4.506 1.00 0.00 C ATOM 102 NE1 TRP A 7 -4.738 -7.946 5.110 1.00 0.00 N ATOM 103 CE2 TRP A 7 -4.222 -6.774 5.612 1.00 0.00 C ATOM 104 CE3 TRP A 7 -3.794 -4.558 4.743 1.00 0.00 C ATOM 105 CZ2 TRP A 7 -3.756 -6.403 6.879 1.00 0.00 C ATOM 106 CZ3 TRP A 7 -3.323 -4.171 6.011 1.00 0.00 C ATOM 107 CH2 TRP A 7 -3.306 -5.089 7.077 1.00 0.00 C ATOM 0 H TRP A 7 -6.262 -4.296 0.076 1.00 0.00 H new ATOM 0 HA TRP A 7 -7.055 -6.607 1.741 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -4.663 -6.831 1.242 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -4.385 -5.194 1.804 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -5.583 -8.581 3.196 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -4.846 -8.803 5.653 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -3.811 -3.837 3.939 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -3.743 -7.116 7.690 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -2.972 -3.162 6.167 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -2.946 -4.782 8.048 1.00 0.00 H new ATOM 118 N MET A 8 -7.994 -3.830 1.999 1.00 0.00 N ATOM 119 CA MET A 8 -8.900 -2.965 2.770 1.00 0.00 C ATOM 120 C MET A 8 -8.181 -2.079 3.808 1.00 0.00 C ATOM 121 O MET A 8 -8.484 -2.107 4.995 1.00 0.00 O ATOM 122 CB MET A 8 -10.087 -3.795 3.313 1.00 0.00 C ATOM 123 CG MET A 8 -10.984 -4.235 2.145 1.00 0.00 C ATOM 124 SD MET A 8 -12.652 -4.791 2.578 1.00 0.00 S ATOM 125 CE MET A 8 -13.209 -5.338 0.941 1.00 0.00 C ATOM 0 H MET A 8 -8.061 -3.684 0.992 1.00 0.00 H new ATOM 0 HA MET A 8 -9.325 -2.222 2.095 1.00 0.00 H new ATOM 0 HB2 MET A 8 -9.718 -4.668 3.850 1.00 0.00 H new ATOM 0 HB3 MET A 8 -10.663 -3.203 4.024 1.00 0.00 H new ATOM 0 HG2 MET A 8 -11.072 -3.401 1.448 1.00 0.00 H new ATOM 0 HG3 MET A 8 -10.481 -5.043 1.614 1.00 0.00 H new ATOM 0 HE1 MET A 8 -14.228 -5.717 1.011 1.00 0.00 H new ATOM 0 HE2 MET A 8 -13.182 -4.497 0.248 1.00 0.00 H new ATOM 0 HE3 MET A 8 -12.552 -6.129 0.579 1.00 0.00 H new ATOM 135 N GLN A 9 -7.222 -1.282 3.316 1.00 0.00 N ATOM 136 CA GLN A 9 -6.192 -0.505 4.042 1.00 0.00 C ATOM 137 C GLN A 9 -6.607 0.537 5.123 1.00 0.00 C ATOM 138 O GLN A 9 -5.846 1.476 5.354 1.00 0.00 O ATOM 139 CB GLN A 9 -5.261 0.148 2.993 1.00 0.00 C ATOM 140 CG GLN A 9 -5.963 1.174 2.078 1.00 0.00 C ATOM 141 CD GLN A 9 -5.061 1.725 0.975 1.00 0.00 C ATOM 142 OE1 GLN A 9 -5.240 1.450 -0.202 1.00 0.00 O ATOM 143 NE2 GLN A 9 -3.947 2.341 1.309 1.00 0.00 N ATOM 0 H GLN A 9 -7.135 -1.149 2.309 1.00 0.00 H new ATOM 0 HA GLN A 9 -5.714 -1.256 4.671 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -4.439 0.642 3.510 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -4.824 -0.635 2.374 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -6.835 0.705 1.623 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -6.327 2.002 2.686 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -3.771 2.583 2.284 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -3.260 2.576 0.593 1.00 0.00 H new ATOM 152 N THR A 10 -7.763 0.449 5.789 1.00 0.00 N ATOM 153 CA THR A 10 -8.195 1.398 6.849 1.00 0.00 C ATOM 154 C THR A 10 -8.255 2.855 6.355 1.00 0.00 C ATOM 155 O THR A 10 -7.553 3.749 6.830 1.00 0.00 O ATOM 156 CB THR A 10 -7.388 1.204 8.144 1.00 0.00 C ATOM 157 OG1 THR A 10 -7.435 -0.161 8.507 1.00 0.00 O ATOM 158 CG2 THR A 10 -7.964 1.958 9.343 1.00 0.00 C ATOM 0 H THR A 10 -8.443 -0.291 5.613 1.00 0.00 H new ATOM 0 HA THR A 10 -9.227 1.156 7.104 1.00 0.00 H new ATOM 0 HB THR A 10 -6.386 1.576 7.931 1.00 0.00 H new ATOM 0 HG1 THR A 10 -6.922 -0.298 9.331 1.00 0.00 H new ATOM 0 HG21 THR A 10 -7.344 1.775 10.220 1.00 0.00 H new ATOM 0 HG22 THR A 10 -7.981 3.026 9.127 1.00 0.00 H new ATOM 0 HG23 THR A 10 -8.979 1.611 9.537 1.00 0.00 H new ATOM 166 N CYS A 11 -9.055 3.081 5.310 1.00 0.00 N ATOM 167 CA CYS A 11 -9.169 4.362 4.606 1.00 0.00 C ATOM 168 C CYS A 11 -10.072 5.370 5.337 1.00 0.00 C ATOM 169 O CYS A 11 -11.180 5.672 4.902 1.00 0.00 O ATOM 170 CB CYS A 11 -9.532 4.138 3.131 1.00 0.00 C ATOM 171 SG CYS A 11 -8.685 5.289 2.017 1.00 0.00 S ATOM 0 H CYS A 11 -9.659 2.358 4.919 1.00 0.00 H new ATOM 0 HA CYS A 11 -8.190 4.840 4.613 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -9.279 3.116 2.851 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -10.610 4.245 3.006 1.00 0.00 H new ATOM 176 N ASP A 12 -9.570 5.861 6.468 1.00 0.00 N ATOM 177 CA ASP A 12 -9.907 7.164 7.050 1.00 0.00 C ATOM 178 C ASP A 12 -9.048 8.333 6.523 1.00 0.00 C ATOM 179 O ASP A 12 -8.270 8.157 5.580 1.00 0.00 O ATOM 180 CB ASP A 12 -9.963 7.039 8.584 1.00 0.00 C ATOM 181 CG ASP A 12 -11.297 6.467 9.059 1.00 0.00 C ATOM 182 OD1 ASP A 12 -12.359 7.013 8.680 1.00 0.00 O ATOM 183 OD2 ASP A 12 -11.300 5.529 9.886 1.00 0.00 O1- ATOM 0 H ASP A 12 -8.891 5.345 7.028 1.00 0.00 H new ATOM 0 HA ASP A 12 -10.903 7.446 6.708 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -9.150 6.398 8.926 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -9.807 8.019 9.034 1.00 0.00 H new ATOM 188 N SER A 13 -9.156 9.529 7.117 1.00 0.00 N ATOM 189 CA SER A 13 -8.418 10.757 6.750 1.00 0.00 C ATOM 190 C SER A 13 -6.896 10.764 7.036 1.00 0.00 C ATOM 191 O SER A 13 -6.305 11.799 7.354 1.00 0.00 O ATOM 192 CB SER A 13 -9.129 11.987 7.320 1.00 0.00 C ATOM 193 OG SER A 13 -9.381 11.862 8.707 1.00 0.00 O ATOM 0 H SER A 13 -9.788 9.679 7.903 1.00 0.00 H new ATOM 0 HA SER A 13 -8.444 10.787 5.661 1.00 0.00 H new ATOM 0 HB2 SER A 13 -8.519 12.873 7.141 1.00 0.00 H new ATOM 0 HB3 SER A 13 -10.071 12.137 6.793 1.00 0.00 H new ATOM 0 HG SER A 13 -9.834 12.668 9.031 1.00 0.00 H new ATOM 199 N GLU A 14 -6.246 9.608 6.901 1.00 0.00 N ATOM 200 CA GLU A 14 -4.802 9.388 7.049 1.00 0.00 C ATOM 201 C GLU A 14 -4.262 8.403 6.001 1.00 0.00 C ATOM 202 O GLU A 14 -3.526 7.474 6.358 1.00 0.00 O ATOM 203 CB GLU A 14 -4.464 8.925 8.489 1.00 0.00 C ATOM 204 CG GLU A 14 -4.418 10.059 9.506 1.00 0.00 C ATOM 205 CD GLU A 14 -3.355 11.121 9.226 1.00 0.00 C ATOM 206 OE1 GLU A 14 -3.496 12.220 9.812 1.00 0.00 O ATOM 207 OE2 GLU A 14 -2.417 10.899 8.416 1.00 0.00 O1- ATOM 0 H GLU A 14 -6.741 8.746 6.671 1.00 0.00 H new ATOM 0 HA GLU A 14 -4.303 10.341 6.873 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -5.206 8.193 8.809 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -3.499 8.418 8.480 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.395 10.541 9.538 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -4.239 9.636 10.495 1.00 0.00 H new ATOM 214 N ARG A 15 -4.677 8.502 4.727 1.00 0.00 N ATOM 215 CA ARG A 15 -4.381 7.435 3.754 1.00 0.00 C ATOM 216 C ARG A 15 -3.905 7.869 2.364 1.00 0.00 C ATOM 217 O ARG A 15 -4.693 8.348 1.550 1.00 0.00 O ATOM 218 CB ARG A 15 -5.585 6.474 3.665 1.00 0.00 C ATOM 219 CG ARG A 15 -5.130 5.056 3.258 1.00 0.00 C ATOM 220 CD ARG A 15 -5.024 4.162 4.511 1.00 0.00 C ATOM 221 NE ARG A 15 -4.141 4.790 5.503 1.00 0.00 N ATOM 222 CZ ARG A 15 -3.711 4.205 6.606 1.00 0.00 C ATOM 223 NH1 ARG A 15 -3.946 2.959 6.885 1.00 0.00 N ATOM 224 NH2 ARG A 15 -3.025 4.892 7.466 1.00 0.00 N1+ ATOM 0 H ARG A 15 -5.206 9.290 4.352 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.501 6.931 4.154 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -6.095 6.434 4.627 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -6.304 6.852 2.938 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -5.839 4.625 2.551 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -4.166 5.105 2.752 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -6.013 4.005 4.940 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -4.636 3.181 4.236 1.00 0.00 H new ATOM 0 HE ARG A 15 -3.838 5.748 5.327 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -4.486 2.384 6.238 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -3.591 2.555 7.751 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -2.822 5.876 7.287 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -2.689 4.449 8.321 1.00 0.00 H new ATOM 238 N LYS A 16 -2.743 7.317 2.003 1.00 0.00 N ATOM 239 CA LYS A 16 -2.332 6.918 0.648 1.00 0.00 C ATOM 240 C LYS A 16 -3.210 5.793 0.063 1.00 0.00 C ATOM 241 O LYS A 16 -2.780 4.649 -0.081 1.00 0.00 O ATOM 242 CB LYS A 16 -0.826 6.574 0.644 1.00 0.00 C ATOM 243 CG LYS A 16 -0.373 5.505 1.664 1.00 0.00 C ATOM 244 CD LYS A 16 1.117 5.151 1.565 1.00 0.00 C ATOM 245 CE LYS A 16 1.511 4.674 0.163 1.00 0.00 C ATOM 246 NZ LYS A 16 2.784 3.930 0.186 1.00 0.00 N1+ ATOM 0 H LYS A 16 -2.016 7.123 2.691 1.00 0.00 H new ATOM 0 HA LYS A 16 -2.489 7.764 -0.022 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.554 6.233 -0.355 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.264 7.489 0.832 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.586 5.863 2.671 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.963 4.601 1.516 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.714 6.024 1.830 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.352 4.372 2.290 1.00 0.00 H new ATOM 0 HE2 LYS A 16 0.723 4.038 -0.241 1.00 0.00 H new ATOM 0 HE3 LYS A 16 1.601 5.532 -0.503 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 3.023 3.621 -0.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 3.539 4.546 0.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.689 3.098 0.803 1.00 0.00 H new ATOM 260 N CYS A 17 -4.487 6.075 -0.200 1.00 0.00 N ATOM 261 CA CYS A 17 -5.396 5.118 -0.837 1.00 0.00 C ATOM 262 C CYS A 17 -4.813 4.674 -2.186 1.00 0.00 C ATOM 263 O CYS A 17 -4.482 5.515 -3.031 1.00 0.00 O ATOM 264 CB CYS A 17 -6.780 5.750 -1.010 1.00 0.00 C ATOM 265 SG CYS A 17 -8.078 4.644 -1.641 1.00 0.00 S ATOM 0 H CYS A 17 -4.921 6.971 0.022 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.505 4.237 -0.205 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -7.102 6.145 -0.046 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -6.690 6.598 -1.688 1.00 0.00 H new ATOM 270 N CYS A 18 -4.598 3.370 -2.371 1.00 0.00 N ATOM 271 CA CYS A 18 -3.803 2.886 -3.500 1.00 0.00 C ATOM 272 C CYS A 18 -4.474 3.116 -4.869 1.00 0.00 C ATOM 273 O CYS A 18 -3.771 3.168 -5.875 1.00 0.00 O ATOM 274 CB CYS A 18 -3.424 1.424 -3.261 1.00 0.00 C ATOM 275 SG CYS A 18 -1.980 1.203 -2.188 1.00 0.00 S ATOM 0 H CYS A 18 -4.959 2.637 -1.760 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.891 3.480 -3.550 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.275 0.906 -2.819 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.226 0.949 -4.222 1.00 0.00 H new ATOM 280 N GLU A 19 -5.768 3.446 -4.907 1.00 0.00 N ATOM 281 CA GLU A 19 -6.550 3.715 -6.120 1.00 0.00 C ATOM 282 C GLU A 19 -7.498 4.920 -5.928 1.00 0.00 C ATOM 283 O GLU A 19 -7.649 5.437 -4.821 1.00 0.00 O ATOM 284 CB GLU A 19 -7.360 2.460 -6.486 1.00 0.00 C ATOM 285 CG GLU A 19 -6.578 1.141 -6.572 1.00 0.00 C ATOM 286 CD GLU A 19 -5.443 1.141 -7.596 1.00 0.00 C ATOM 287 OE1 GLU A 19 -4.515 0.307 -7.437 1.00 0.00 O ATOM 288 OE2 GLU A 19 -5.471 1.957 -8.549 1.00 0.00 O1- ATOM 0 H GLU A 19 -6.325 3.537 -4.057 1.00 0.00 H new ATOM 0 HA GLU A 19 -5.861 3.964 -6.928 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -8.153 2.339 -5.748 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -7.843 2.634 -7.448 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -6.164 0.915 -5.590 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -7.272 0.337 -6.818 1.00 0.00 H new ATOM 295 N GLY A 20 -8.140 5.378 -7.008 1.00 0.00 N ATOM 296 CA GLY A 20 -8.995 6.578 -7.048 1.00 0.00 C ATOM 297 C GLY A 20 -10.465 6.359 -6.667 1.00 0.00 C ATOM 298 O GLY A 20 -11.202 7.337 -6.512 1.00 0.00 O ATOM 0 H GLY A 20 -8.079 4.910 -7.912 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -8.572 7.326 -6.377 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -8.958 6.995 -8.054 1.00 0.00 H new ATOM 302 N MET A 21 -10.878 5.098 -6.514 1.00 0.00 N ATOM 303 CA MET A 21 -12.170 4.601 -6.012 1.00 0.00 C ATOM 304 C MET A 21 -12.511 5.075 -4.579 1.00 0.00 C ATOM 305 O MET A 21 -11.957 6.058 -4.087 1.00 0.00 O ATOM 306 CB MET A 21 -12.129 3.060 -6.122 1.00 0.00 C ATOM 307 CG MET A 21 -11.018 2.426 -5.261 1.00 0.00 C ATOM 308 SD MET A 21 -10.654 0.661 -5.523 1.00 0.00 S ATOM 309 CE MET A 21 -10.327 0.559 -7.303 1.00 0.00 C ATOM 0 H MET A 21 -10.261 4.324 -6.760 1.00 0.00 H new ATOM 0 HA MET A 21 -12.975 5.017 -6.617 1.00 0.00 H new ATOM 0 HB2 MET A 21 -13.094 2.653 -5.818 1.00 0.00 H new ATOM 0 HB3 MET A 21 -11.979 2.779 -7.164 1.00 0.00 H new ATOM 0 HG2 MET A 21 -10.099 2.988 -5.431 1.00 0.00 H new ATOM 0 HG3 MET A 21 -11.286 2.562 -4.213 1.00 0.00 H new ATOM 0 HE1 MET A 21 -9.991 -0.447 -7.554 1.00 0.00 H new ATOM 0 HE2 MET A 21 -11.240 0.785 -7.854 1.00 0.00 H new ATOM 0 HE3 MET A 21 -9.553 1.278 -7.573 1.00 0.00 H new ATOM 319 N VAL A 22 -13.472 4.420 -3.914 1.00 0.00 N ATOM 320 CA VAL A 22 -13.894 4.749 -2.538 1.00 0.00 C ATOM 321 C VAL A 22 -12.721 4.856 -1.558 1.00 0.00 C ATOM 322 O VAL A 22 -11.820 4.028 -1.609 1.00 0.00 O ATOM 323 CB VAL A 22 -14.973 3.784 -1.991 1.00 0.00 C ATOM 324 CG1 VAL A 22 -15.731 4.392 -0.803 1.00 0.00 C ATOM 325 CG2 VAL A 22 -16.021 3.402 -3.040 1.00 0.00 C ATOM 0 H VAL A 22 -13.987 3.637 -4.317 1.00 0.00 H new ATOM 0 HA VAL A 22 -14.345 5.738 -2.616 1.00 0.00 H new ATOM 0 HB VAL A 22 -14.419 2.896 -1.686 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -16.479 3.684 -0.448 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -15.030 4.613 0.002 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -16.223 5.312 -1.118 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -16.750 2.724 -2.596 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -16.528 4.300 -3.391 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -15.532 2.909 -3.880 1.00 0.00 H new ATOM 335 N CYS A 23 -12.793 5.798 -0.614 1.00 0.00 N ATOM 336 CA CYS A 23 -11.947 5.840 0.582 1.00 0.00 C ATOM 337 C CYS A 23 -12.823 6.098 1.811 1.00 0.00 C ATOM 338 O CYS A 23 -13.003 7.237 2.252 1.00 0.00 O ATOM 339 CB CYS A 23 -10.807 6.850 0.427 1.00 0.00 C ATOM 340 SG CYS A 23 -9.760 7.013 1.907 1.00 0.00 S ATOM 0 H CYS A 23 -13.457 6.571 -0.661 1.00 0.00 H new ATOM 0 HA CYS A 23 -11.459 4.875 0.720 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -10.183 6.553 -0.416 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -11.229 7.825 0.183 1.00 0.00 H new ATOM 345 N ARG A 24 -13.474 5.026 2.268 1.00 0.00 N ATOM 346 CA ARG A 24 -14.240 4.953 3.517 1.00 0.00 C ATOM 347 C ARG A 24 -14.059 3.564 4.102 1.00 0.00 C ATOM 348 O ARG A 24 -14.459 2.601 3.457 1.00 0.00 O ATOM 349 CB ARG A 24 -15.744 5.240 3.317 1.00 0.00 C ATOM 350 CG ARG A 24 -16.113 6.721 3.125 1.00 0.00 C ATOM 351 CD ARG A 24 -16.263 6.979 1.614 1.00 0.00 C ATOM 352 NE ARG A 24 -16.676 8.378 1.471 1.00 0.00 N ATOM 353 CZ ARG A 24 -17.921 8.817 1.505 1.00 0.00 C ATOM 354 NH1 ARG A 24 -18.950 8.060 1.742 1.00 0.00 N ATOM 355 NH2 ARG A 24 -18.147 10.074 1.303 1.00 0.00 N1+ ATOM 0 H ARG A 24 -13.483 4.144 1.755 1.00 0.00 H new ATOM 0 HA ARG A 24 -13.863 5.722 4.191 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -16.091 4.681 2.448 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -16.288 4.857 4.180 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -17.042 6.953 3.646 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -15.341 7.364 3.547 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -15.323 6.797 1.094 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -17.004 6.309 1.177 1.00 0.00 H new ATOM 0 HE ARG A 24 -15.940 9.071 1.334 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -18.821 7.063 1.916 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -19.887 8.462 1.754 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -17.370 10.709 1.121 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -19.102 10.430 1.326 1.00 0.00 H new ATOM 369 N LEU A 25 -13.372 3.448 5.240 1.00 0.00 N ATOM 370 CA LEU A 25 -12.843 2.201 5.827 1.00 0.00 C ATOM 371 C LEU A 25 -11.830 1.439 4.939 1.00 0.00 C ATOM 372 O LEU A 25 -10.875 0.862 5.448 1.00 0.00 O ATOM 373 CB LEU A 25 -13.975 1.253 6.283 1.00 0.00 C ATOM 374 CG LEU A 25 -15.062 1.814 7.223 1.00 0.00 C ATOM 375 CD1 LEU A 25 -16.212 2.487 6.471 1.00 0.00 C ATOM 376 CD2 LEU A 25 -15.685 0.669 8.027 1.00 0.00 C ATOM 0 H LEU A 25 -13.154 4.263 5.814 1.00 0.00 H new ATOM 0 HA LEU A 25 -12.281 2.537 6.698 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -14.471 0.873 5.390 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -13.514 0.399 6.779 1.00 0.00 H new ATOM 0 HG LEU A 25 -14.564 2.550 7.854 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -16.945 2.861 7.186 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -15.824 3.317 5.881 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -16.688 1.763 5.810 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -16.453 1.066 8.691 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -16.133 -0.053 7.344 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -14.913 0.178 8.619 1.00 0.00 H new ATOM 388 N TRP A 26 -11.954 1.482 3.617 1.00 0.00 N ATOM 389 CA TRP A 26 -11.180 0.715 2.645 1.00 0.00 C ATOM 390 C TRP A 26 -11.074 1.400 1.279 1.00 0.00 C ATOM 391 O TRP A 26 -11.792 2.362 1.016 1.00 0.00 O ATOM 392 CB TRP A 26 -11.768 -0.703 2.514 1.00 0.00 C ATOM 393 CG TRP A 26 -13.200 -0.938 2.911 1.00 0.00 C ATOM 394 CD1 TRP A 26 -13.599 -1.544 4.055 1.00 0.00 C ATOM 395 CD2 TRP A 26 -14.421 -0.386 2.320 1.00 0.00 C ATOM 396 NE1 TRP A 26 -14.975 -1.515 4.149 1.00 0.00 N ATOM 397 CE2 TRP A 26 -15.531 -0.773 3.130 1.00 0.00 C ATOM 398 CE3 TRP A 26 -14.703 0.437 1.206 1.00 0.00 C ATOM 399 CZ2 TRP A 26 -16.847 -0.392 2.835 1.00 0.00 C ATOM 400 CZ3 TRP A 26 -16.023 0.827 0.901 1.00 0.00 C ATOM 401 CH2 TRP A 26 -17.094 0.410 1.710 1.00 0.00 C ATOM 0 H TRP A 26 -12.639 2.090 3.167 1.00 0.00 H new ATOM 0 HA TRP A 26 -10.159 0.652 3.022 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -11.661 -1.009 1.473 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -11.147 -1.373 3.109 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -12.937 -1.985 4.786 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -15.512 -1.983 4.879 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -13.892 0.773 0.577 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -17.662 -0.712 3.467 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -16.213 1.450 0.040 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -18.104 0.706 1.467 1.00 0.00 H new ATOM 412 N CYS A 27 -10.244 0.830 0.397 1.00 0.00 N ATOM 413 CA CYS A 27 -10.126 1.202 -1.015 1.00 0.00 C ATOM 414 C CYS A 27 -10.600 0.044 -1.905 1.00 0.00 C ATOM 415 O CYS A 27 -9.821 -0.856 -2.232 1.00 0.00 O ATOM 416 CB CYS A 27 -8.693 1.664 -1.328 1.00 0.00 C ATOM 417 SG CYS A 27 -8.115 3.069 -0.348 1.00 0.00 S ATOM 0 H CYS A 27 -9.615 0.071 0.658 1.00 0.00 H new ATOM 0 HA CYS A 27 -10.776 2.050 -1.231 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -8.014 0.826 -1.170 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -8.634 1.928 -2.384 1.00 0.00 H new ATOM 422 N LYS A 28 -11.899 0.024 -2.238 1.00 0.00 N ATOM 423 CA LYS A 28 -12.510 -0.952 -3.163 1.00 0.00 C ATOM 424 C LYS A 28 -13.410 -0.261 -4.190 1.00 0.00 C ATOM 425 O LYS A 28 -13.804 0.894 -4.014 1.00 0.00 O ATOM 426 CB LYS A 28 -13.175 -2.131 -2.420 1.00 0.00 C ATOM 427 CG LYS A 28 -14.380 -1.850 -1.506 1.00 0.00 C ATOM 428 CD LYS A 28 -15.602 -1.237 -2.216 1.00 0.00 C ATOM 429 CE LYS A 28 -16.937 -1.453 -1.491 1.00 0.00 C ATOM 430 NZ LYS A 28 -17.325 -2.881 -1.449 1.00 0.00 N1+ ATOM 0 H LYS A 28 -12.570 0.697 -1.867 1.00 0.00 H new ATOM 0 HA LYS A 28 -11.709 -1.414 -3.741 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -13.492 -2.856 -3.170 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -12.408 -2.614 -1.815 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -14.684 -2.783 -1.032 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -14.064 -1.176 -0.710 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -15.437 -0.166 -2.335 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -15.675 -1.661 -3.217 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -16.863 -1.068 -0.474 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -17.718 -0.881 -1.992 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -18.328 -2.961 -1.187 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -17.177 -3.309 -2.385 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -16.743 -3.378 -0.745 1.00 0.00 H new ATOM 444 N LYS A 29 -13.687 -0.948 -5.302 1.00 0.00 N ATOM 445 CA LYS A 29 -14.329 -0.359 -6.484 1.00 0.00 C ATOM 446 C LYS A 29 -15.777 0.043 -6.195 1.00 0.00 C ATOM 447 O LYS A 29 -16.582 -0.776 -5.745 1.00 0.00 O ATOM 448 CB LYS A 29 -14.285 -1.337 -7.667 1.00 0.00 C ATOM 449 CG LYS A 29 -12.871 -1.757 -8.093 1.00 0.00 C ATOM 450 CD LYS A 29 -12.901 -3.031 -8.948 1.00 0.00 C ATOM 451 CE LYS A 29 -11.532 -3.278 -9.584 1.00 0.00 C ATOM 452 NZ LYS A 29 -11.394 -2.499 -10.831 1.00 0.00 N1+ ATOM 0 H LYS A 29 -13.470 -1.939 -5.409 1.00 0.00 H new ATOM 0 HA LYS A 29 -13.771 0.541 -6.743 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -14.852 -2.230 -7.405 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -14.787 -0.879 -8.519 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -12.404 -0.949 -8.657 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -12.257 -1.925 -7.208 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -13.182 -3.884 -8.331 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -13.659 -2.937 -9.726 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -10.744 -2.999 -8.885 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -11.409 -4.340 -9.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -10.459 -2.678 -11.250 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -12.135 -2.785 -11.502 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -11.490 -1.485 -10.620 1.00 0.00 H new ATOM 466 N LYS A 30 -16.117 1.281 -6.560 1.00 0.00 N ATOM 467 CA LYS A 30 -17.489 1.780 -6.722 1.00 0.00 C ATOM 468 C LYS A 30 -17.434 3.071 -7.542 1.00 0.00 C ATOM 469 O LYS A 30 -17.051 4.116 -7.012 1.00 0.00 O ATOM 470 CB LYS A 30 -18.131 2.014 -5.338 1.00 0.00 C ATOM 471 CG LYS A 30 -19.663 2.057 -5.369 1.00 0.00 C ATOM 472 CD LYS A 30 -20.352 0.742 -5.757 1.00 0.00 C ATOM 473 CE LYS A 30 -19.926 -0.398 -4.825 1.00 0.00 C ATOM 474 NZ LYS A 30 -20.663 -1.637 -5.131 1.00 0.00 N1+ ATOM 0 H LYS A 30 -15.416 1.995 -6.760 1.00 0.00 H new ATOM 0 HA LYS A 30 -18.106 1.050 -7.247 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -17.812 1.222 -4.661 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -17.758 2.953 -4.928 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -20.021 2.358 -4.384 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -19.973 2.831 -6.071 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -21.434 0.867 -5.713 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -20.103 0.487 -6.787 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -18.855 -0.574 -4.926 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -20.105 -0.111 -3.789 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -20.355 -2.392 -4.486 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -21.683 -1.473 -5.011 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -20.471 -1.921 -6.113 1.00 0.00 H new ATOM 488 N LEU A 31 -17.648 2.961 -8.852 1.00 0.00 N ATOM 489 CA LEU A 31 -17.551 4.085 -9.795 1.00 0.00 C ATOM 490 C LEU A 31 -18.388 3.889 -11.071 1.00 0.00 C ATOM 491 O LEU A 31 -18.833 4.860 -11.675 1.00 0.00 O ATOM 492 CB LEU A 31 -16.059 4.318 -10.133 1.00 0.00 C ATOM 493 CG LEU A 31 -15.775 5.503 -11.081 1.00 0.00 C ATOM 494 CD1 LEU A 31 -16.170 6.851 -10.472 1.00 0.00 C ATOM 495 CD2 LEU A 31 -14.285 5.546 -11.430 1.00 0.00 C ATOM 0 H LEU A 31 -17.897 2.079 -9.299 1.00 0.00 H new ATOM 0 HA LEU A 31 -17.972 4.967 -9.312 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -15.514 4.479 -9.203 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -15.659 3.410 -10.584 1.00 0.00 H new ATOM 0 HG LEU A 31 -16.380 5.342 -11.973 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -15.949 7.649 -11.181 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -17.237 6.850 -10.247 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -15.606 7.015 -9.554 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -14.092 6.385 -12.099 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -13.701 5.668 -10.518 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -14.000 4.616 -11.922 1.00 0.00 H new