USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 212 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 GLN : amide:sc= -0.162 X(o=-0.16,f=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 MET CE :methyl 177:sc= 0 (180deg=-0.0112) USER MOD Single : A 8 THR OG1 : rot 94:sc= 1.05 USER MOD Single : A 14 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0479) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 24 N CYS A 2 6.679 7.205 0.955 1.00 0.00 N ATOM 25 CA CYS A 2 5.465 7.014 0.168 1.00 0.00 C ATOM 26 C CYS A 2 5.760 7.088 -1.323 1.00 0.00 C ATOM 27 O CYS A 2 6.236 8.105 -1.828 1.00 0.00 O ATOM 28 CB CYS A 2 4.412 8.058 0.544 1.00 0.00 C ATOM 29 SG CYS A 2 2.789 7.829 -0.261 1.00 0.00 S ATOM 0 HA CYS A 2 5.076 6.021 0.392 1.00 0.00 H new ATOM 0 HB2 CYS A 2 4.272 8.040 1.625 1.00 0.00 H new ATOM 0 HB3 CYS A 2 4.793 9.047 0.288 1.00 0.00 H new ATOM 34 N GLN A 3 5.456 6.004 -2.023 1.00 0.00 N ATOM 35 CA GLN A 3 5.670 5.939 -3.463 1.00 0.00 C ATOM 36 C GLN A 3 4.530 6.645 -4.187 1.00 0.00 C ATOM 37 O GLN A 3 4.676 7.782 -4.638 1.00 0.00 O ATOM 38 CB GLN A 3 5.782 4.482 -3.941 1.00 0.00 C ATOM 39 CG GLN A 3 7.048 4.203 -4.730 1.00 0.00 C ATOM 40 CD GLN A 3 6.842 4.325 -6.228 1.00 0.00 C ATOM 41 OE1 GLN A 3 7.021 5.397 -6.804 1.00 0.00 O ATOM 42 NE2 GLN A 3 6.466 3.223 -6.865 1.00 0.00 N ATOM 0 H GLN A 3 5.060 5.156 -1.617 1.00 0.00 H new ATOM 0 HA GLN A 3 6.609 6.441 -3.694 1.00 0.00 H new ATOM 0 HB2 GLN A 3 5.748 3.820 -3.076 1.00 0.00 H new ATOM 0 HB3 GLN A 3 4.917 4.243 -4.559 1.00 0.00 H new ATOM 0 HG2 GLN A 3 7.827 4.898 -4.417 1.00 0.00 H new ATOM 0 HG3 GLN A 3 7.403 3.199 -4.497 1.00 0.00 H new ATOM 0 HE21 GLN A 3 6.329 2.355 -6.346 1.00 0.00 H new ATOM 0 HE22 GLN A 3 6.314 3.244 -7.873 1.00 0.00 H new ATOM 51 N LYS A 4 3.389 5.967 -4.276 1.00 0.00 N ATOM 52 CA LYS A 4 2.203 6.522 -4.923 1.00 0.00 C ATOM 53 C LYS A 4 1.158 5.436 -5.150 1.00 0.00 C ATOM 54 O LYS A 4 0.659 5.253 -6.260 1.00 0.00 O ATOM 55 CB LYS A 4 2.560 7.208 -6.249 1.00 0.00 C ATOM 56 CG LYS A 4 2.267 8.700 -6.250 1.00 0.00 C ATOM 57 CD LYS A 4 0.810 8.983 -5.914 1.00 0.00 C ATOM 58 CE LYS A 4 0.615 9.260 -4.429 1.00 0.00 C ATOM 59 NZ LYS A 4 0.034 10.610 -4.188 1.00 0.00 N ATOM 0 H LYS A 4 3.260 5.026 -3.905 1.00 0.00 H new ATOM 0 HA LYS A 4 1.784 7.276 -4.257 1.00 0.00 H new ATOM 0 HB2 LYS A 4 3.618 7.052 -6.458 1.00 0.00 H new ATOM 0 HB3 LYS A 4 2.003 6.734 -7.057 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.912 9.199 -5.526 1.00 0.00 H new ATOM 0 HG3 LYS A 4 2.503 9.118 -7.229 1.00 0.00 H new ATOM 0 HD2 LYS A 4 0.464 9.840 -6.492 1.00 0.00 H new ATOM 0 HD3 LYS A 4 0.197 8.131 -6.208 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -0.040 8.501 -4.001 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.573 9.180 -3.916 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -0.083 10.760 -3.166 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 0.671 11.336 -4.574 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -0.892 10.678 -4.656 1.00 0.00 H new ATOM 73 N TRP A 5 0.829 4.723 -4.081 1.00 0.00 N ATOM 74 CA TRP A 5 -0.161 3.655 -4.148 1.00 0.00 C ATOM 75 C TRP A 5 0.274 2.557 -5.117 1.00 0.00 C ATOM 76 O TRP A 5 0.987 2.812 -6.087 1.00 0.00 O ATOM 77 CB TRP A 5 -1.519 4.225 -4.571 1.00 0.00 C ATOM 78 CG TRP A 5 -2.565 3.177 -4.812 1.00 0.00 C ATOM 79 CD1 TRP A 5 -3.118 2.342 -3.884 1.00 0.00 C ATOM 80 CD2 TRP A 5 -3.182 2.854 -6.063 1.00 0.00 C ATOM 81 NE1 TRP A 5 -4.042 1.520 -4.483 1.00 0.00 N ATOM 82 CE2 TRP A 5 -4.099 1.815 -5.820 1.00 0.00 C ATOM 83 CE3 TRP A 5 -3.049 3.344 -7.365 1.00 0.00 C ATOM 84 CZ2 TRP A 5 -4.878 1.257 -6.830 1.00 0.00 C ATOM 85 CZ3 TRP A 5 -3.823 2.789 -8.368 1.00 0.00 C ATOM 86 CH2 TRP A 5 -4.728 1.755 -8.096 1.00 0.00 C ATOM 0 H TRP A 5 1.234 4.865 -3.155 1.00 0.00 H new ATOM 0 HA TRP A 5 -0.250 3.212 -3.156 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -1.873 4.908 -3.799 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -1.389 4.812 -5.480 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -2.866 2.329 -2.834 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -4.596 0.806 -4.009 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -2.354 4.142 -7.584 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -5.576 0.459 -6.622 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -3.728 3.159 -9.378 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -5.319 1.343 -8.901 1.00 0.00 H new ATOM 97 N MET A 6 -0.178 1.340 -4.845 1.00 0.00 N ATOM 98 CA MET A 6 0.135 0.189 -5.684 1.00 0.00 C ATOM 99 C MET A 6 1.640 0.000 -5.874 1.00 0.00 C ATOM 100 O MET A 6 2.086 -0.374 -6.960 1.00 0.00 O ATOM 101 CB MET A 6 -0.544 0.334 -7.047 1.00 0.00 C ATOM 102 CG MET A 6 -1.998 -0.111 -7.052 1.00 0.00 C ATOM 103 SD MET A 6 -2.211 -1.777 -7.706 1.00 0.00 S ATOM 104 CE MET A 6 -3.285 -1.459 -9.104 1.00 0.00 C ATOM 0 H MET A 6 -0.768 1.123 -4.042 1.00 0.00 H new ATOM 0 HA MET A 6 -0.244 -0.696 -5.172 1.00 0.00 H new ATOM 0 HB2 MET A 6 -0.490 1.376 -7.361 1.00 0.00 H new ATOM 0 HB3 MET A 6 0.009 -0.250 -7.783 1.00 0.00 H new ATOM 0 HG2 MET A 6 -2.390 -0.071 -6.036 1.00 0.00 H new ATOM 0 HG3 MET A 6 -2.586 0.587 -7.648 1.00 0.00 H new ATOM 0 HE1 MET A 6 -3.465 -2.389 -9.644 1.00 0.00 H new ATOM 0 HE2 MET A 6 -4.234 -1.056 -8.750 1.00 0.00 H new ATOM 0 HE3 MET A 6 -2.811 -0.738 -9.770 1.00 0.00 H new ATOM 114 N TRP A 7 2.425 0.234 -4.823 1.00 0.00 N ATOM 115 CA TRP A 7 3.867 0.055 -4.917 1.00 0.00 C ATOM 116 C TRP A 7 4.280 -1.271 -4.263 1.00 0.00 C ATOM 117 O TRP A 7 3.633 -1.744 -3.329 1.00 0.00 O ATOM 118 CB TRP A 7 4.609 1.240 -4.278 1.00 0.00 C ATOM 119 CG TRP A 7 5.853 0.826 -3.557 1.00 0.00 C ATOM 120 CD1 TRP A 7 6.036 0.767 -2.216 1.00 0.00 C ATOM 121 CD2 TRP A 7 7.068 0.380 -4.152 1.00 0.00 C ATOM 122 NE1 TRP A 7 7.298 0.305 -1.930 1.00 0.00 N ATOM 123 CE2 TRP A 7 7.952 0.059 -3.108 1.00 0.00 C ATOM 124 CE3 TRP A 7 7.489 0.223 -5.466 1.00 0.00 C ATOM 125 CZ2 TRP A 7 9.237 -0.419 -3.346 1.00 0.00 C ATOM 126 CZ3 TRP A 7 8.762 -0.252 -5.706 1.00 0.00 C ATOM 127 CH2 TRP A 7 9.622 -0.570 -4.650 1.00 0.00 C ATOM 0 H TRP A 7 2.090 0.543 -3.911 1.00 0.00 H new ATOM 0 HA TRP A 7 4.144 0.020 -5.971 1.00 0.00 H new ATOM 0 HB2 TRP A 7 4.867 1.961 -5.053 1.00 0.00 H new ATOM 0 HB3 TRP A 7 3.942 1.747 -3.580 1.00 0.00 H new ATOM 0 HD1 TRP A 7 5.297 1.043 -1.478 1.00 0.00 H new ATOM 0 HE1 TRP A 7 7.684 0.168 -0.996 1.00 0.00 H new ATOM 0 HE3 TRP A 7 6.831 0.469 -6.286 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 9.905 -0.661 -2.533 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 9.099 -0.380 -6.724 1.00 0.00 H new ATOM 0 HH2 TRP A 7 10.612 -0.943 -4.869 1.00 0.00 H new ATOM 138 N THR A 8 5.347 -1.868 -4.783 1.00 0.00 N ATOM 139 CA THR A 8 5.854 -3.147 -4.286 1.00 0.00 C ATOM 140 C THR A 8 6.107 -3.144 -2.775 1.00 0.00 C ATOM 141 O THR A 8 6.848 -2.306 -2.262 1.00 0.00 O ATOM 142 CB THR A 8 7.146 -3.515 -5.020 1.00 0.00 C ATOM 143 OG1 THR A 8 7.407 -2.603 -6.072 1.00 0.00 O ATOM 144 CG2 THR A 8 7.118 -4.905 -5.617 1.00 0.00 C ATOM 0 H THR A 8 5.885 -1.482 -5.559 1.00 0.00 H new ATOM 0 HA THR A 8 5.080 -3.890 -4.481 1.00 0.00 H new ATOM 0 HB THR A 8 7.928 -3.475 -4.262 1.00 0.00 H new ATOM 0 HG1 THR A 8 7.994 -1.889 -5.748 1.00 0.00 H new ATOM 0 HG21 THR A 8 8.063 -5.103 -6.123 1.00 0.00 H new ATOM 0 HG22 THR A 8 6.970 -5.638 -4.824 1.00 0.00 H new ATOM 0 HG23 THR A 8 6.301 -4.976 -6.335 1.00 0.00 H new ATOM 152 N CYS A 9 5.509 -4.114 -2.074 1.00 0.00 N ATOM 153 CA CYS A 9 5.697 -4.249 -0.626 1.00 0.00 C ATOM 154 C CYS A 9 7.071 -4.858 -0.344 1.00 0.00 C ATOM 155 O CYS A 9 7.623 -5.558 -1.193 1.00 0.00 O ATOM 156 CB CYS A 9 4.607 -5.146 -0.020 1.00 0.00 C ATOM 157 SG CYS A 9 3.238 -4.246 0.784 1.00 0.00 S ATOM 0 H CYS A 9 4.893 -4.815 -2.485 1.00 0.00 H new ATOM 0 HA CYS A 9 5.629 -3.260 -0.172 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.196 -5.777 -0.808 1.00 0.00 H new ATOM 0 HB3 CYS A 9 5.067 -5.809 0.712 1.00 0.00 H new ATOM 162 N ASP A 10 7.627 -4.599 0.839 1.00 0.00 N ATOM 163 CA ASP A 10 8.940 -5.147 1.180 1.00 0.00 C ATOM 164 C ASP A 10 9.154 -5.185 2.688 1.00 0.00 C ATOM 165 O ASP A 10 8.248 -4.870 3.460 1.00 0.00 O ATOM 166 CB ASP A 10 10.045 -4.322 0.518 1.00 0.00 C ATOM 167 CG ASP A 10 10.058 -2.883 0.997 1.00 0.00 C ATOM 168 OD1 ASP A 10 8.965 -2.330 1.246 1.00 0.00 O ATOM 169 OD2 ASP A 10 11.160 -2.308 1.123 1.00 0.00 O ATOM 0 H ASP A 10 7.199 -4.025 1.565 1.00 0.00 H new ATOM 0 HA ASP A 10 8.980 -6.170 0.807 1.00 0.00 H new ATOM 0 HB2 ASP A 10 11.012 -4.780 0.727 1.00 0.00 H new ATOM 0 HB3 ASP A 10 9.910 -4.341 -0.563 1.00 0.00 H new ATOM 174 N GLU A 11 10.365 -5.563 3.105 1.00 0.00 N ATOM 175 CA GLU A 11 10.696 -5.627 4.526 1.00 0.00 C ATOM 176 C GLU A 11 10.289 -4.327 5.202 1.00 0.00 C ATOM 177 O GLU A 11 9.784 -4.319 6.324 1.00 0.00 O ATOM 178 CB GLU A 11 12.194 -5.876 4.718 1.00 0.00 C ATOM 179 CG GLU A 11 13.074 -4.894 3.963 1.00 0.00 C ATOM 180 CD GLU A 11 14.282 -5.561 3.332 1.00 0.00 C ATOM 181 OE1 GLU A 11 14.184 -6.755 2.980 1.00 0.00 O ATOM 182 OE2 GLU A 11 15.324 -4.888 3.189 1.00 0.00 O ATOM 0 H GLU A 11 11.127 -5.828 2.481 1.00 0.00 H new ATOM 0 HA GLU A 11 10.151 -6.455 4.979 1.00 0.00 H new ATOM 0 HB2 GLU A 11 12.430 -5.820 5.781 1.00 0.00 H new ATOM 0 HB3 GLU A 11 12.431 -6.889 4.392 1.00 0.00 H new ATOM 0 HG2 GLU A 11 12.485 -4.407 3.186 1.00 0.00 H new ATOM 0 HG3 GLU A 11 13.410 -4.113 4.645 1.00 0.00 H new ATOM 189 N GLU A 12 10.484 -3.230 4.481 1.00 0.00 N ATOM 190 CA GLU A 12 10.110 -1.914 4.966 1.00 0.00 C ATOM 191 C GLU A 12 9.296 -1.201 3.896 1.00 0.00 C ATOM 192 O GLU A 12 9.847 -0.646 2.946 1.00 0.00 O ATOM 193 CB GLU A 12 11.354 -1.097 5.319 1.00 0.00 C ATOM 194 CG GLU A 12 12.408 -1.089 4.224 1.00 0.00 C ATOM 195 CD GLU A 12 13.051 0.272 4.044 1.00 0.00 C ATOM 196 OE1 GLU A 12 13.231 0.982 5.056 1.00 0.00 O ATOM 197 OE2 GLU A 12 13.373 0.629 2.891 1.00 0.00 O ATOM 0 H GLU A 12 10.903 -3.230 3.551 1.00 0.00 H new ATOM 0 HA GLU A 12 9.510 -2.022 5.869 1.00 0.00 H new ATOM 0 HB2 GLU A 12 11.056 -0.070 5.532 1.00 0.00 H new ATOM 0 HB3 GLU A 12 11.794 -1.497 6.232 1.00 0.00 H new ATOM 0 HG2 GLU A 12 13.179 -1.822 4.461 1.00 0.00 H new ATOM 0 HG3 GLU A 12 11.952 -1.399 3.284 1.00 0.00 H new ATOM 204 N ARG A 13 7.980 -1.239 4.051 1.00 0.00 N ATOM 205 CA ARG A 13 7.078 -0.618 3.094 1.00 0.00 C ATOM 206 C ARG A 13 7.050 0.898 3.256 1.00 0.00 C ATOM 207 O ARG A 13 7.237 1.422 4.354 1.00 0.00 O ATOM 208 CB ARG A 13 5.673 -1.195 3.262 1.00 0.00 C ATOM 209 CG ARG A 13 5.072 -1.706 1.966 1.00 0.00 C ATOM 210 CD ARG A 13 3.612 -1.306 1.834 1.00 0.00 C ATOM 211 NE ARG A 13 3.232 -1.113 0.442 1.00 0.00 N ATOM 212 CZ ARG A 13 3.538 -0.032 -0.255 1.00 0.00 C ATOM 213 NH1 ARG A 13 4.193 0.969 0.321 1.00 0.00 N ATOM 214 NH2 ARG A 13 3.185 0.054 -1.528 1.00 0.00 N ATOM 0 H ARG A 13 7.513 -1.696 4.834 1.00 0.00 H new ATOM 0 HA ARG A 13 7.443 -0.836 2.090 1.00 0.00 H new ATOM 0 HB2 ARG A 13 5.707 -2.011 3.984 1.00 0.00 H new ATOM 0 HB3 ARG A 13 5.021 -0.428 3.679 1.00 0.00 H new ATOM 0 HG2 ARG A 13 5.636 -1.311 1.121 1.00 0.00 H new ATOM 0 HG3 ARG A 13 5.158 -2.792 1.927 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.982 -2.075 2.280 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.435 -0.386 2.391 1.00 0.00 H new ATOM 0 HE ARG A 13 2.701 -1.851 -0.020 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.461 0.905 1.303 1.00 0.00 H new ATOM 0 HH12 ARG A 13 4.428 1.802 -0.219 1.00 0.00 H new ATOM 0 HH21 ARG A 13 2.678 -0.713 -1.970 1.00 0.00 H new ATOM 0 HH22 ARG A 13 3.420 0.887 -2.067 1.00 0.00 H new ATOM 228 N LYS A 14 6.813 1.595 2.149 1.00 0.00 N ATOM 229 CA LYS A 14 6.757 3.049 2.155 1.00 0.00 C ATOM 230 C LYS A 14 5.310 3.537 2.095 1.00 0.00 C ATOM 231 O LYS A 14 4.649 3.665 3.125 1.00 0.00 O ATOM 232 CB LYS A 14 7.568 3.614 0.985 1.00 0.00 C ATOM 233 CG LYS A 14 9.072 3.507 1.181 1.00 0.00 C ATOM 234 CD LYS A 14 9.548 2.070 1.048 1.00 0.00 C ATOM 235 CE LYS A 14 11.066 1.981 1.087 1.00 0.00 C ATOM 236 NZ LYS A 14 11.683 2.478 -0.174 1.00 0.00 N ATOM 0 H LYS A 14 6.656 1.172 1.234 1.00 0.00 H new ATOM 0 HA LYS A 14 7.194 3.408 3.087 1.00 0.00 H new ATOM 0 HB2 LYS A 14 7.290 3.086 0.073 1.00 0.00 H new ATOM 0 HB3 LYS A 14 7.302 4.661 0.841 1.00 0.00 H new ATOM 0 HG2 LYS A 14 9.581 4.130 0.446 1.00 0.00 H new ATOM 0 HG3 LYS A 14 9.340 3.891 2.165 1.00 0.00 H new ATOM 0 HD2 LYS A 14 9.126 1.470 1.854 1.00 0.00 H new ATOM 0 HD3 LYS A 14 9.182 1.649 0.112 1.00 0.00 H new ATOM 0 HE2 LYS A 14 11.442 2.562 1.929 1.00 0.00 H new ATOM 0 HE3 LYS A 14 11.365 0.946 1.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 12.703 2.277 -0.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 11.244 2.001 -0.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 11.533 3.504 -0.253 1.00 0.00 H new ATOM 250 N CYS A 15 4.827 3.813 0.886 1.00 0.00 N ATOM 251 CA CYS A 15 3.462 4.295 0.684 1.00 0.00 C ATOM 252 C CYS A 15 3.114 5.398 1.676 1.00 0.00 C ATOM 253 O CYS A 15 3.971 5.880 2.416 1.00 0.00 O ATOM 254 CB CYS A 15 2.453 3.155 0.817 1.00 0.00 C ATOM 255 SG CYS A 15 1.809 2.561 -0.777 1.00 0.00 S ATOM 0 H CYS A 15 5.365 3.710 0.025 1.00 0.00 H new ATOM 0 HA CYS A 15 3.410 4.701 -0.326 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.924 2.324 1.341 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.619 3.489 1.434 1.00 0.00 H new ATOM 260 N CYS A 16 1.849 5.793 1.685 1.00 0.00 N ATOM 261 CA CYS A 16 1.388 6.836 2.584 1.00 0.00 C ATOM 262 C CYS A 16 0.605 6.229 3.749 1.00 0.00 C ATOM 263 O CYS A 16 0.256 5.049 3.728 1.00 0.00 O ATOM 264 CB CYS A 16 0.544 7.852 1.818 1.00 0.00 C ATOM 265 SG CYS A 16 1.529 9.017 0.811 1.00 0.00 S ATOM 0 H CYS A 16 1.125 5.406 1.079 1.00 0.00 H new ATOM 0 HA CYS A 16 2.252 7.356 2.999 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.148 7.318 1.167 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.059 8.419 2.528 1.00 0.00 H new ATOM 270 N GLU A 17 0.362 7.036 4.775 1.00 0.00 N ATOM 271 CA GLU A 17 -0.349 6.582 5.970 1.00 0.00 C ATOM 272 C GLU A 17 -1.720 5.981 5.658 1.00 0.00 C ATOM 273 O GLU A 17 -2.290 5.273 6.488 1.00 0.00 O ATOM 274 CB GLU A 17 -0.514 7.745 6.950 1.00 0.00 C ATOM 275 CG GLU A 17 -0.954 9.041 6.290 1.00 0.00 C ATOM 276 CD GLU A 17 0.190 10.023 6.116 1.00 0.00 C ATOM 277 OE1 GLU A 17 1.296 9.585 5.734 1.00 0.00 O ATOM 278 OE2 GLU A 17 -0.021 11.228 6.361 1.00 0.00 O ATOM 0 H GLU A 17 0.648 8.015 4.805 1.00 0.00 H new ATOM 0 HA GLU A 17 0.256 5.791 6.414 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -1.245 7.468 7.710 1.00 0.00 H new ATOM 0 HB3 GLU A 17 0.432 7.912 7.464 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -1.389 8.819 5.316 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -1.737 9.503 6.891 1.00 0.00 H new ATOM 285 N GLY A 18 -2.256 6.275 4.482 1.00 0.00 N ATOM 286 CA GLY A 18 -3.569 5.757 4.126 1.00 0.00 C ATOM 287 C GLY A 18 -3.526 4.578 3.168 1.00 0.00 C ATOM 288 O GLY A 18 -4.184 4.603 2.128 1.00 0.00 O ATOM 0 H GLY A 18 -1.813 6.857 3.771 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -4.089 5.455 5.035 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -4.155 6.558 3.675 1.00 0.00 H new ATOM 292 N LEU A 19 -2.769 3.539 3.515 1.00 0.00 N ATOM 293 CA LEU A 19 -2.670 2.352 2.666 1.00 0.00 C ATOM 294 C LEU A 19 -2.231 1.124 3.468 1.00 0.00 C ATOM 295 O LEU A 19 -1.752 1.244 4.595 1.00 0.00 O ATOM 296 CB LEU A 19 -1.696 2.599 1.512 1.00 0.00 C ATOM 297 CG LEU A 19 -2.093 3.724 0.551 1.00 0.00 C ATOM 298 CD1 LEU A 19 -0.981 3.993 -0.448 1.00 0.00 C ATOM 299 CD2 LEU A 19 -3.386 3.375 -0.173 1.00 0.00 C ATOM 0 H LEU A 19 -2.218 3.494 4.372 1.00 0.00 H new ATOM 0 HA LEU A 19 -3.662 2.154 2.260 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.715 2.828 1.929 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -1.592 1.676 0.942 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.257 4.630 1.134 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -1.283 4.795 -1.121 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.077 4.287 0.085 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.784 3.090 -1.025 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -3.653 4.185 -0.851 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -3.248 2.456 -0.742 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -4.184 3.234 0.556 1.00 0.00 H new ATOM 311 N VAL A 20 -2.404 -0.059 2.873 1.00 0.00 N ATOM 312 CA VAL A 20 -2.033 -1.316 3.524 1.00 0.00 C ATOM 313 C VAL A 20 -0.952 -2.051 2.726 1.00 0.00 C ATOM 314 O VAL A 20 -0.719 -1.741 1.557 1.00 0.00 O ATOM 315 CB VAL A 20 -3.260 -2.237 3.690 1.00 0.00 C ATOM 316 CG1 VAL A 20 -3.829 -2.625 2.333 1.00 0.00 C ATOM 317 CG2 VAL A 20 -2.901 -3.474 4.500 1.00 0.00 C ATOM 0 H VAL A 20 -2.800 -0.172 1.940 1.00 0.00 H new ATOM 0 HA VAL A 20 -1.639 -1.066 4.509 1.00 0.00 H new ATOM 0 HB VAL A 20 -4.027 -1.687 4.235 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -4.693 -3.274 2.473 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -4.133 -1.727 1.796 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -3.069 -3.152 1.757 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -3.781 -4.109 4.604 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -2.113 -4.027 3.989 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -2.551 -3.173 5.488 1.00 0.00 H new ATOM 327 N CYS A 21 -0.287 -3.020 3.362 1.00 0.00 N ATOM 328 CA CYS A 21 0.772 -3.777 2.695 1.00 0.00 C ATOM 329 C CYS A 21 0.343 -5.202 2.356 1.00 0.00 C ATOM 330 O CYS A 21 0.116 -6.024 3.243 1.00 0.00 O ATOM 331 CB CYS A 21 2.030 -3.833 3.565 1.00 0.00 C ATOM 332 SG CYS A 21 3.453 -4.658 2.766 1.00 0.00 S ATOM 0 H CYS A 21 -0.462 -3.296 4.328 1.00 0.00 H new ATOM 0 HA CYS A 21 0.985 -3.252 1.764 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.317 -2.817 3.835 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.795 -4.355 4.492 1.00 0.00 H new ATOM 337 N ARG A 22 0.270 -5.485 1.061 1.00 0.00 N ATOM 338 CA ARG A 22 -0.088 -6.804 0.563 1.00 0.00 C ATOM 339 C ARG A 22 0.156 -6.851 -0.937 1.00 0.00 C ATOM 340 O ARG A 22 -0.669 -6.376 -1.715 1.00 0.00 O ATOM 341 CB ARG A 22 -1.553 -7.110 0.869 1.00 0.00 C ATOM 342 CG ARG A 22 -1.759 -7.772 2.219 1.00 0.00 C ATOM 343 CD ARG A 22 -2.655 -6.940 3.122 1.00 0.00 C ATOM 344 NE ARG A 22 -3.559 -7.772 3.913 1.00 0.00 N ATOM 345 CZ ARG A 22 -4.525 -8.522 3.389 1.00 0.00 C ATOM 346 NH1 ARG A 22 -4.716 -8.549 2.076 1.00 0.00 N ATOM 347 NH2 ARG A 22 -5.302 -9.250 4.180 1.00 0.00 N ATOM 0 H ARG A 22 0.458 -4.803 0.326 1.00 0.00 H new ATOM 0 HA ARG A 22 0.527 -7.556 1.057 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -2.125 -6.183 0.836 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.952 -7.759 0.089 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -2.201 -8.758 2.077 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -0.793 -7.922 2.702 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -2.038 -6.338 3.790 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -3.238 -6.247 2.515 1.00 0.00 H new ATOM 0 HE ARG A 22 -3.443 -7.778 4.926 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -4.121 -7.993 1.462 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -5.458 -9.126 1.680 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -5.159 -9.235 5.190 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -6.043 -9.825 3.778 1.00 0.00 H new ATOM 361 N LEU A 23 1.298 -7.407 -1.337 1.00 0.00 N ATOM 362 CA LEU A 23 1.659 -7.482 -2.752 1.00 0.00 C ATOM 363 C LEU A 23 1.890 -6.076 -3.304 1.00 0.00 C ATOM 364 O LEU A 23 2.991 -5.733 -3.733 1.00 0.00 O ATOM 365 CB LEU A 23 0.565 -8.194 -3.553 1.00 0.00 C ATOM 366 CG LEU A 23 1.071 -9.156 -4.629 1.00 0.00 C ATOM 367 CD1 LEU A 23 2.048 -8.451 -5.559 1.00 0.00 C ATOM 368 CD2 LEU A 23 1.724 -10.372 -3.990 1.00 0.00 C ATOM 0 H LEU A 23 1.988 -7.811 -0.704 1.00 0.00 H new ATOM 0 HA LEU A 23 2.580 -8.058 -2.847 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.068 -8.749 -2.860 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -0.065 -7.441 -4.027 1.00 0.00 H new ATOM 0 HG LEU A 23 0.219 -9.493 -5.219 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.397 -9.151 -6.318 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.549 -7.611 -6.042 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.899 -8.085 -4.984 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.079 -11.046 -4.770 1.00 0.00 H new ATOM 0 HD22 LEU A 23 2.566 -10.052 -3.376 1.00 0.00 H new ATOM 0 HD23 LEU A 23 0.996 -10.890 -3.366 1.00 0.00 H new ATOM 380 N TRP A 24 0.840 -5.264 -3.264 1.00 0.00 N ATOM 381 CA TRP A 24 0.896 -3.886 -3.726 1.00 0.00 C ATOM 382 C TRP A 24 -0.124 -3.054 -2.955 1.00 0.00 C ATOM 383 O TRP A 24 -1.225 -3.525 -2.670 1.00 0.00 O ATOM 384 CB TRP A 24 0.619 -3.809 -5.229 1.00 0.00 C ATOM 385 CG TRP A 24 -0.722 -4.356 -5.615 1.00 0.00 C ATOM 386 CD1 TRP A 24 -1.944 -3.836 -5.294 1.00 0.00 C ATOM 387 CD2 TRP A 24 -0.977 -5.529 -6.394 1.00 0.00 C ATOM 388 NE1 TRP A 24 -2.942 -4.615 -5.827 1.00 0.00 N ATOM 389 CE2 TRP A 24 -2.374 -5.660 -6.507 1.00 0.00 C ATOM 390 CE3 TRP A 24 -0.159 -6.481 -7.009 1.00 0.00 C ATOM 391 CZ2 TRP A 24 -2.969 -6.706 -7.208 1.00 0.00 C ATOM 392 CZ3 TRP A 24 -0.751 -7.518 -7.705 1.00 0.00 C ATOM 393 CH2 TRP A 24 -2.144 -7.623 -7.800 1.00 0.00 C ATOM 0 H TRP A 24 -0.074 -5.545 -2.910 1.00 0.00 H new ATOM 0 HA TRP A 24 1.896 -3.490 -3.547 1.00 0.00 H new ATOM 0 HB2 TRP A 24 0.686 -2.770 -5.551 1.00 0.00 H new ATOM 0 HB3 TRP A 24 1.395 -4.358 -5.763 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -2.102 -2.943 -4.707 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -3.943 -4.443 -5.732 1.00 0.00 H new ATOM 0 HE3 TRP A 24 0.916 -6.408 -6.942 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -4.043 -6.790 -7.282 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -0.129 -8.260 -8.184 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -2.576 -8.445 -8.352 1.00 0.00 H new ATOM 404 N CYS A 25 0.245 -1.826 -2.605 1.00 0.00 N ATOM 405 CA CYS A 25 -0.646 -0.946 -1.849 1.00 0.00 C ATOM 406 C CYS A 25 -2.066 -0.969 -2.408 1.00 0.00 C ATOM 407 O CYS A 25 -2.281 -0.742 -3.599 1.00 0.00 O ATOM 408 CB CYS A 25 -0.109 0.484 -1.853 1.00 0.00 C ATOM 409 SG CYS A 25 0.603 1.013 -0.263 1.00 0.00 S ATOM 0 H CYS A 25 1.151 -1.416 -2.831 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.681 -1.316 -0.824 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.653 0.573 -2.628 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.918 1.164 -2.121 1.00 0.00 H new ATOM 414 N LYS A 26 -3.030 -1.245 -1.537 1.00 0.00 N ATOM 415 CA LYS A 26 -4.432 -1.299 -1.935 1.00 0.00 C ATOM 416 C LYS A 26 -5.319 -0.629 -0.891 1.00 0.00 C ATOM 417 O LYS A 26 -5.174 -0.870 0.308 1.00 0.00 O ATOM 418 CB LYS A 26 -4.870 -2.751 -2.139 1.00 0.00 C ATOM 419 CG LYS A 26 -5.897 -2.926 -3.246 1.00 0.00 C ATOM 420 CD LYS A 26 -6.181 -4.395 -3.514 1.00 0.00 C ATOM 421 CE LYS A 26 -6.749 -5.086 -2.284 1.00 0.00 C ATOM 422 NZ LYS A 26 -7.042 -6.523 -2.540 1.00 0.00 N ATOM 0 H LYS A 26 -2.866 -1.435 -0.548 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.539 -0.760 -2.876 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.994 -3.357 -2.368 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.285 -3.131 -1.206 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -6.822 -2.420 -2.969 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.535 -2.452 -4.158 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.885 -4.486 -4.341 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.262 -4.894 -3.821 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.040 -5.001 -1.460 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.662 -4.579 -1.972 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -7.427 -6.958 -1.677 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -7.738 -6.604 -3.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -6.166 -7.013 -2.813 1.00 0.00 H new ATOM 436 N ARG A 27 -6.236 0.214 -1.354 1.00 0.00 N ATOM 437 CA ARG A 27 -7.147 0.919 -0.458 1.00 0.00 C ATOM 438 C ARG A 27 -8.072 -0.060 0.256 1.00 0.00 C ATOM 439 O ARG A 27 -8.368 -1.138 -0.259 1.00 0.00 O ATOM 440 CB ARG A 27 -7.978 1.949 -1.233 1.00 0.00 C ATOM 441 CG ARG A 27 -7.216 2.648 -2.351 1.00 0.00 C ATOM 442 CD ARG A 27 -5.832 3.093 -1.900 1.00 0.00 C ATOM 443 NE ARG A 27 -5.559 4.482 -2.259 1.00 0.00 N ATOM 444 CZ ARG A 27 -6.039 5.528 -1.591 1.00 0.00 C ATOM 445 NH1 ARG A 27 -6.814 5.348 -0.530 1.00 0.00 N ATOM 446 NH2 ARG A 27 -5.740 6.760 -1.985 1.00 0.00 N ATOM 0 H ARG A 27 -6.368 0.426 -2.343 1.00 0.00 H new ATOM 0 HA ARG A 27 -6.546 1.439 0.288 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -8.850 1.451 -1.658 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -8.348 2.700 -0.535 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -7.122 1.974 -3.203 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -7.783 3.514 -2.691 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -5.747 2.975 -0.820 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -5.079 2.447 -2.351 1.00 0.00 H new ATOM 0 HE ARG A 27 -4.966 4.661 -3.069 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -7.045 4.404 -0.222 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -7.179 6.154 -0.022 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -5.143 6.904 -2.799 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -6.108 7.562 -1.474 1.00 0.00 H new