USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 196 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= -0.853 K(o=-0.85,f=-2.5) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 MET CE :methyl 158:sc= -0.208 (180deg=-0.881) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0206 USER MOD Single : A 11 SER OG : rot 180:sc= 0.11 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 MET CE :methyl -160:sc= -0.0114 (180deg=-0.0496) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 22 N CYS A 2 -8.684 4.577 0.041 1.00 0.00 N ATOM 23 CA CYS A 2 -7.391 4.332 -0.489 1.00 0.00 C ATOM 24 C CYS A 2 -6.329 4.600 0.523 1.00 0.00 C ATOM 25 O CYS A 2 -6.443 5.503 1.366 1.00 0.00 O ATOM 26 CB CYS A 2 -7.147 5.116 -1.771 1.00 0.00 C ATOM 27 SG CYS A 2 -7.862 4.327 -3.246 1.00 0.00 S ATOM 0 HA CYS A 2 -7.343 3.274 -0.745 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -7.568 6.116 -1.663 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -6.073 5.236 -1.916 1.00 0.00 H new ATOM 32 N GLN A 3 -5.312 3.827 0.430 1.00 0.00 N ATOM 33 CA GLN A 3 -4.218 3.856 1.328 1.00 0.00 C ATOM 34 C GLN A 3 -3.210 4.877 0.858 1.00 0.00 C ATOM 35 O GLN A 3 -2.534 4.665 -0.143 1.00 0.00 O ATOM 36 CB GLN A 3 -3.569 2.455 1.399 1.00 0.00 C ATOM 37 CG GLN A 3 -4.298 1.471 2.301 1.00 0.00 C ATOM 38 CD GLN A 3 -5.732 1.285 1.956 1.00 0.00 C ATOM 39 OE1 GLN A 3 -6.134 1.279 0.791 1.00 0.00 O ATOM 40 NE2 GLN A 3 -6.521 1.237 2.954 1.00 0.00 N ATOM 0 H GLN A 3 -5.214 3.127 -0.305 1.00 0.00 H new ATOM 0 HA GLN A 3 -4.566 4.133 2.323 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -3.520 2.039 0.393 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -2.543 2.561 1.751 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -3.794 0.506 2.251 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -4.224 1.816 3.332 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -6.145 1.244 3.902 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -7.529 1.191 2.805 1.00 0.00 H new ATOM 49 N LYS A 4 -3.173 6.011 1.517 1.00 0.00 N ATOM 50 CA LYS A 4 -2.243 7.045 1.141 1.00 0.00 C ATOM 51 C LYS A 4 -1.060 7.041 2.064 1.00 0.00 C ATOM 52 O LYS A 4 -1.160 7.469 3.225 1.00 0.00 O ATOM 53 CB LYS A 4 -2.906 8.392 1.179 1.00 0.00 C ATOM 54 CG LYS A 4 -4.057 8.547 0.223 1.00 0.00 C ATOM 55 CD LYS A 4 -4.495 9.986 0.170 1.00 0.00 C ATOM 56 CE LYS A 4 -5.004 10.489 1.515 1.00 0.00 C ATOM 57 NZ LYS A 4 -5.402 11.912 1.462 1.00 0.00 N ATOM 0 H LYS A 4 -3.772 6.239 2.310 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.906 6.846 0.124 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -3.263 8.579 2.192 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -2.161 9.156 0.958 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -3.762 8.212 -0.771 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -4.889 7.917 0.538 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -3.659 10.606 -0.154 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -5.281 10.096 -0.577 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -5.856 9.886 1.828 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -4.227 10.358 2.268 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -5.742 12.213 2.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -4.583 12.492 1.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -6.162 12.034 0.762 1.00 0.00 H new ATOM 71 N TRP A 5 0.066 6.668 1.520 1.00 0.00 N ATOM 72 CA TRP A 5 1.290 6.452 2.274 1.00 0.00 C ATOM 73 C TRP A 5 0.979 5.393 3.362 1.00 0.00 C ATOM 74 O TRP A 5 0.171 4.488 3.113 1.00 0.00 O ATOM 75 CB TRP A 5 1.829 7.779 2.869 1.00 0.00 C ATOM 76 CG TRP A 5 3.334 7.799 3.079 1.00 0.00 C ATOM 77 CD1 TRP A 5 4.152 6.739 3.379 1.00 0.00 C ATOM 78 CD2 TRP A 5 4.191 8.948 3.013 1.00 0.00 C ATOM 79 NE1 TRP A 5 5.449 7.158 3.492 1.00 0.00 N ATOM 80 CE2 TRP A 5 5.504 8.507 3.275 1.00 0.00 C ATOM 81 CE3 TRP A 5 3.975 10.304 2.755 1.00 0.00 C ATOM 82 CZ2 TRP A 5 6.593 9.376 3.285 1.00 0.00 C ATOM 83 CZ3 TRP A 5 5.055 11.164 2.767 1.00 0.00 C ATOM 84 CH2 TRP A 5 6.348 10.698 3.028 1.00 0.00 C ATOM 0 H TRP A 5 0.170 6.500 0.519 1.00 0.00 H new ATOM 0 HA TRP A 5 2.085 6.085 1.625 1.00 0.00 H new ATOM 0 HB2 TRP A 5 1.555 8.600 2.206 1.00 0.00 H new ATOM 0 HB3 TRP A 5 1.337 7.963 3.824 1.00 0.00 H new ATOM 0 HD1 TRP A 5 3.819 5.720 3.508 1.00 0.00 H new ATOM 0 HE1 TRP A 5 6.248 6.560 3.704 1.00 0.00 H new ATOM 0 HE3 TRP A 5 2.981 10.673 2.550 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 7.592 9.020 3.488 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 4.899 12.215 2.572 1.00 0.00 H new ATOM 0 HH2 TRP A 5 7.171 11.397 3.027 1.00 0.00 H new ATOM 95 N MET A 6 1.585 5.507 4.539 1.00 0.00 N ATOM 96 CA MET A 6 1.445 4.487 5.588 1.00 0.00 C ATOM 97 C MET A 6 0.031 4.299 6.100 1.00 0.00 C ATOM 98 O MET A 6 -0.506 5.111 6.861 1.00 0.00 O ATOM 99 CB MET A 6 2.464 4.663 6.728 1.00 0.00 C ATOM 100 CG MET A 6 2.443 6.011 7.425 1.00 0.00 C ATOM 101 SD MET A 6 3.670 6.126 8.745 1.00 0.00 S ATOM 102 CE MET A 6 5.188 5.805 7.839 1.00 0.00 C ATOM 0 H MET A 6 2.180 6.294 4.797 1.00 0.00 H new ATOM 0 HA MET A 6 1.686 3.549 5.088 1.00 0.00 H new ATOM 0 HB2 MET A 6 2.287 3.887 7.472 1.00 0.00 H new ATOM 0 HB3 MET A 6 3.464 4.497 6.326 1.00 0.00 H new ATOM 0 HG2 MET A 6 2.627 6.798 6.693 1.00 0.00 H new ATOM 0 HG3 MET A 6 1.450 6.187 7.840 1.00 0.00 H new ATOM 0 HE1 MET A 6 6.035 6.212 8.392 1.00 0.00 H new ATOM 0 HE2 MET A 6 5.318 4.730 7.716 1.00 0.00 H new ATOM 0 HE3 MET A 6 5.133 6.278 6.858 1.00 0.00 H new ATOM 112 N TRP A 7 -0.553 3.218 5.649 1.00 0.00 N ATOM 113 CA TRP A 7 -1.895 2.746 6.045 1.00 0.00 C ATOM 114 C TRP A 7 -1.818 1.242 6.088 1.00 0.00 C ATOM 115 O TRP A 7 -0.913 0.687 5.514 1.00 0.00 O ATOM 116 CB TRP A 7 -2.997 3.133 5.023 1.00 0.00 C ATOM 117 CG TRP A 7 -3.465 4.574 4.978 1.00 0.00 C ATOM 118 CD1 TRP A 7 -2.711 5.688 4.955 1.00 0.00 C ATOM 119 CD2 TRP A 7 -4.824 5.028 4.879 1.00 0.00 C ATOM 120 NE1 TRP A 7 -3.501 6.812 4.886 1.00 0.00 N ATOM 121 CE2 TRP A 7 -4.795 6.434 4.833 1.00 0.00 C ATOM 122 CE3 TRP A 7 -6.057 4.383 4.838 1.00 0.00 C ATOM 123 CZ2 TRP A 7 -5.944 7.203 4.743 1.00 0.00 C ATOM 124 CZ3 TRP A 7 -7.201 5.149 4.746 1.00 0.00 C ATOM 125 CH2 TRP A 7 -7.133 6.548 4.699 1.00 0.00 C ATOM 0 H TRP A 7 -0.105 2.604 4.968 1.00 0.00 H new ATOM 0 HA TRP A 7 -2.160 3.202 6.999 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -2.635 2.870 4.029 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -3.867 2.507 5.221 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -1.632 5.698 4.986 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -3.163 7.774 4.876 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -6.117 3.305 4.877 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -5.896 8.281 4.709 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -8.165 4.662 4.710 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -8.047 7.118 4.626 1.00 0.00 H new ATOM 136 N THR A 8 -2.718 0.585 6.737 1.00 0.00 N ATOM 137 CA THR A 8 -2.676 -0.843 6.765 1.00 0.00 C ATOM 138 C THR A 8 -3.281 -1.436 5.486 1.00 0.00 C ATOM 139 O THR A 8 -4.311 -0.944 4.982 1.00 0.00 O ATOM 140 CB THR A 8 -3.372 -1.376 8.027 1.00 0.00 C ATOM 141 OG1 THR A 8 -4.654 -0.734 8.196 1.00 0.00 O ATOM 142 CG2 THR A 8 -2.510 -1.116 9.250 1.00 0.00 C ATOM 0 H THR A 8 -3.489 1.008 7.254 1.00 0.00 H new ATOM 0 HA THR A 8 -1.634 -1.159 6.803 1.00 0.00 H new ATOM 0 HB THR A 8 -3.520 -2.450 7.914 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.090 -1.082 9.002 1.00 0.00 H new ATOM 0 HG21 THR A 8 -3.014 -1.498 10.138 1.00 0.00 H new ATOM 0 HG22 THR A 8 -1.550 -1.619 9.132 1.00 0.00 H new ATOM 0 HG23 THR A 8 -2.347 -0.044 9.359 1.00 0.00 H new ATOM 150 N CYS A 9 -2.646 -2.447 4.949 1.00 0.00 N ATOM 151 CA CYS A 9 -3.136 -3.092 3.753 1.00 0.00 C ATOM 152 C CYS A 9 -3.643 -4.467 4.083 1.00 0.00 C ATOM 153 O CYS A 9 -3.236 -5.060 5.081 1.00 0.00 O ATOM 154 CB CYS A 9 -2.063 -3.151 2.654 1.00 0.00 C ATOM 155 SG CYS A 9 -0.446 -3.848 3.155 1.00 0.00 S ATOM 0 H CYS A 9 -1.784 -2.844 5.322 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.960 -2.495 3.361 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.451 -3.743 1.825 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.901 -2.141 2.276 1.00 0.00 H new ATOM 160 N ASP A 10 -4.521 -4.972 3.266 1.00 0.00 N ATOM 161 CA ASP A 10 -5.104 -6.275 3.490 1.00 0.00 C ATOM 162 C ASP A 10 -4.784 -7.149 2.326 1.00 0.00 C ATOM 163 O ASP A 10 -4.024 -6.751 1.439 1.00 0.00 O ATOM 164 CB ASP A 10 -6.630 -6.199 3.640 1.00 0.00 C ATOM 165 CG ASP A 10 -7.095 -5.394 4.816 1.00 0.00 C ATOM 166 OD1 ASP A 10 -7.271 -5.962 5.905 1.00 0.00 O ATOM 167 OD2 ASP A 10 -7.321 -4.185 4.674 1.00 0.00 O ATOM 0 H ASP A 10 -4.856 -4.499 2.427 1.00 0.00 H new ATOM 0 HA ASP A 10 -4.690 -6.677 4.414 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -7.052 -5.770 2.731 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -7.026 -7.211 3.728 1.00 0.00 H new ATOM 172 N SER A 11 -5.360 -8.312 2.310 1.00 0.00 N ATOM 173 CA SER A 11 -5.199 -9.242 1.236 1.00 0.00 C ATOM 174 C SER A 11 -5.931 -8.748 -0.019 1.00 0.00 C ATOM 175 O SER A 11 -5.410 -8.819 -1.135 1.00 0.00 O ATOM 176 CB SER A 11 -5.730 -10.581 1.711 1.00 0.00 C ATOM 177 OG SER A 11 -6.945 -10.381 2.431 1.00 0.00 O ATOM 0 H SER A 11 -5.967 -8.647 3.058 1.00 0.00 H new ATOM 0 HA SER A 11 -4.149 -9.342 0.961 1.00 0.00 H new ATOM 0 HB2 SER A 11 -5.903 -11.239 0.859 1.00 0.00 H new ATOM 0 HB3 SER A 11 -4.994 -11.071 2.348 1.00 0.00 H new ATOM 0 HG SER A 11 -7.290 -11.246 2.737 1.00 0.00 H new ATOM 183 N GLU A 12 -7.135 -8.238 0.161 1.00 0.00 N ATOM 184 CA GLU A 12 -7.901 -7.725 -0.960 1.00 0.00 C ATOM 185 C GLU A 12 -7.726 -6.224 -1.089 1.00 0.00 C ATOM 186 O GLU A 12 -7.967 -5.652 -2.144 1.00 0.00 O ATOM 187 CB GLU A 12 -9.377 -8.055 -0.818 1.00 0.00 C ATOM 188 CG GLU A 12 -9.670 -9.526 -0.666 1.00 0.00 C ATOM 189 CD GLU A 12 -11.140 -9.799 -0.616 1.00 0.00 C ATOM 190 OE1 GLU A 12 -11.789 -9.463 0.386 1.00 0.00 O ATOM 191 OE2 GLU A 12 -11.689 -10.327 -1.595 1.00 0.00 O ATOM 0 H GLU A 12 -7.601 -8.168 1.065 1.00 0.00 H new ATOM 0 HA GLU A 12 -7.522 -8.208 -1.861 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -9.774 -7.526 0.048 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -9.908 -7.679 -1.693 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -9.227 -10.072 -1.499 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -9.200 -9.898 0.245 1.00 0.00 H new ATOM 198 N ARG A 13 -7.314 -5.583 -0.016 1.00 0.00 N ATOM 199 CA ARG A 13 -7.126 -4.153 -0.046 1.00 0.00 C ATOM 200 C ARG A 13 -5.753 -3.823 -0.556 1.00 0.00 C ATOM 201 O ARG A 13 -4.732 -4.151 0.076 1.00 0.00 O ATOM 202 CB ARG A 13 -7.381 -3.510 1.314 1.00 0.00 C ATOM 203 CG ARG A 13 -7.291 -1.982 1.318 1.00 0.00 C ATOM 204 CD ARG A 13 -8.217 -1.343 0.276 1.00 0.00 C ATOM 205 NE ARG A 13 -9.566 -1.921 0.298 1.00 0.00 N ATOM 206 CZ ARG A 13 -10.696 -1.278 0.022 1.00 0.00 C ATOM 207 NH1 ARG A 13 -10.705 0.038 -0.181 1.00 0.00 N ATOM 208 NH2 ARG A 13 -11.825 -1.963 -0.038 1.00 0.00 N ATOM 0 H ARG A 13 -7.105 -6.026 0.879 1.00 0.00 H new ATOM 0 HA ARG A 13 -7.864 -3.734 -0.730 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -8.371 -3.804 1.661 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -6.661 -3.906 2.030 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -7.549 -1.607 2.309 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -6.262 -1.680 1.121 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -8.281 -0.270 0.460 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -7.786 -1.471 -0.717 1.00 0.00 H new ATOM 0 HE ARG A 13 -9.643 -2.907 0.548 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -9.836 0.569 -0.126 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -11.581 0.516 -0.392 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -11.820 -2.970 0.126 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -12.701 -1.485 -0.249 1.00 0.00 H new ATOM 222 N LYS A 14 -5.731 -3.199 -1.692 1.00 0.00 N ATOM 223 CA LYS A 14 -4.510 -2.849 -2.345 1.00 0.00 C ATOM 224 C LYS A 14 -4.163 -1.444 -1.970 1.00 0.00 C ATOM 225 O LYS A 14 -5.047 -0.650 -1.642 1.00 0.00 O ATOM 226 CB LYS A 14 -4.658 -2.950 -3.873 1.00 0.00 C ATOM 227 CG LYS A 14 -5.278 -4.257 -4.373 1.00 0.00 C ATOM 228 CD LYS A 14 -4.562 -5.497 -3.850 1.00 0.00 C ATOM 229 CE LYS A 14 -3.123 -5.588 -4.324 1.00 0.00 C ATOM 230 NZ LYS A 14 -2.458 -6.789 -3.786 1.00 0.00 N ATOM 0 H LYS A 14 -6.570 -2.915 -2.197 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.724 -3.537 -2.033 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.270 -2.118 -4.220 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.674 -2.834 -4.328 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -6.325 -4.295 -4.071 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.260 -4.267 -5.463 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.581 -5.490 -2.760 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.103 -6.387 -4.172 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.097 -5.612 -5.413 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.578 -4.697 -4.012 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -1.476 -6.824 -4.127 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.462 -6.752 -2.747 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.966 -7.639 -4.104 1.00 0.00 H new ATOM 244 N CYS A 15 -2.915 -1.132 -2.003 1.00 0.00 N ATOM 245 CA CYS A 15 -2.490 0.183 -1.676 1.00 0.00 C ATOM 246 C CYS A 15 -2.526 1.019 -2.935 1.00 0.00 C ATOM 247 O CYS A 15 -1.701 0.834 -3.851 1.00 0.00 O ATOM 248 CB CYS A 15 -1.102 0.165 -1.079 1.00 0.00 C ATOM 249 SG CYS A 15 -0.865 -1.089 0.233 1.00 0.00 S ATOM 0 H CYS A 15 -2.165 -1.776 -2.255 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.156 0.614 -0.929 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.379 -0.017 -1.874 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.883 1.150 -0.668 1.00 0.00 H new ATOM 254 N CYS A 16 -3.494 1.900 -2.983 1.00 0.00 N ATOM 255 CA CYS A 16 -3.773 2.734 -4.149 1.00 0.00 C ATOM 256 C CYS A 16 -2.562 3.539 -4.603 1.00 0.00 C ATOM 257 O CYS A 16 -1.655 3.818 -3.813 1.00 0.00 O ATOM 258 CB CYS A 16 -4.956 3.660 -3.879 1.00 0.00 C ATOM 259 SG CYS A 16 -6.555 2.803 -3.600 1.00 0.00 S ATOM 0 H CYS A 16 -4.129 2.069 -2.202 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.027 2.056 -4.964 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.730 4.271 -3.005 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -5.067 4.341 -4.723 1.00 0.00 H new ATOM 264 N GLU A 17 -2.552 3.859 -5.905 1.00 0.00 N ATOM 265 CA GLU A 17 -1.496 4.605 -6.582 1.00 0.00 C ATOM 266 C GLU A 17 -0.250 3.708 -6.755 1.00 0.00 C ATOM 267 O GLU A 17 0.828 4.168 -7.152 1.00 0.00 O ATOM 268 CB GLU A 17 -1.180 5.926 -5.835 1.00 0.00 C ATOM 269 CG GLU A 17 -0.406 6.952 -6.644 1.00 0.00 C ATOM 270 CD GLU A 17 -1.157 7.393 -7.880 1.00 0.00 C ATOM 271 OE1 GLU A 17 -2.161 8.119 -7.754 1.00 0.00 O ATOM 272 OE2 GLU A 17 -0.763 7.022 -8.996 1.00 0.00 O ATOM 0 H GLU A 17 -3.310 3.593 -6.534 1.00 0.00 H new ATOM 0 HA GLU A 17 -1.838 4.891 -7.577 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -2.118 6.375 -5.510 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.611 5.690 -4.936 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.196 7.821 -6.020 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.556 6.530 -6.937 1.00 0.00 H new ATOM 279 N GLY A 18 -0.429 2.420 -6.498 1.00 0.00 N ATOM 280 CA GLY A 18 0.641 1.466 -6.634 1.00 0.00 C ATOM 281 C GLY A 18 1.627 1.543 -5.494 1.00 0.00 C ATOM 282 O GLY A 18 2.845 1.627 -5.713 1.00 0.00 O ATOM 0 H GLY A 18 -1.315 2.018 -6.192 1.00 0.00 H new ATOM 0 HA2 GLY A 18 0.224 0.460 -6.683 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.163 1.641 -7.575 1.00 0.00 H new ATOM 286 N MET A 19 1.131 1.522 -4.284 1.00 0.00 N ATOM 287 CA MET A 19 2.003 1.592 -3.129 1.00 0.00 C ATOM 288 C MET A 19 2.308 0.194 -2.631 1.00 0.00 C ATOM 289 O MET A 19 1.597 -0.755 -2.976 1.00 0.00 O ATOM 290 CB MET A 19 1.427 2.498 -2.026 1.00 0.00 C ATOM 291 CG MET A 19 1.278 3.951 -2.465 1.00 0.00 C ATOM 292 SD MET A 19 0.775 5.068 -1.141 1.00 0.00 S ATOM 293 CE MET A 19 0.609 6.604 -2.061 1.00 0.00 C ATOM 0 H MET A 19 0.136 1.458 -4.068 1.00 0.00 H new ATOM 0 HA MET A 19 2.942 2.056 -3.430 1.00 0.00 H new ATOM 0 HB2 MET A 19 0.453 2.115 -1.721 1.00 0.00 H new ATOM 0 HB3 MET A 19 2.076 2.453 -1.151 1.00 0.00 H new ATOM 0 HG2 MET A 19 2.227 4.295 -2.876 1.00 0.00 H new ATOM 0 HG3 MET A 19 0.544 4.004 -3.269 1.00 0.00 H new ATOM 0 HE1 MET A 19 0.655 7.448 -1.372 1.00 0.00 H new ATOM 0 HE2 MET A 19 1.419 6.683 -2.786 1.00 0.00 H new ATOM 0 HE3 MET A 19 -0.348 6.614 -2.583 1.00 0.00 H new ATOM 303 N VAL A 20 3.352 0.063 -1.857 1.00 0.00 N ATOM 304 CA VAL A 20 3.847 -1.240 -1.434 1.00 0.00 C ATOM 305 C VAL A 20 3.117 -1.702 -0.179 1.00 0.00 C ATOM 306 O VAL A 20 2.970 -0.932 0.764 1.00 0.00 O ATOM 307 CB VAL A 20 5.373 -1.181 -1.130 1.00 0.00 C ATOM 308 CG1 VAL A 20 5.963 -2.576 -0.963 1.00 0.00 C ATOM 309 CG2 VAL A 20 6.124 -0.395 -2.199 1.00 0.00 C ATOM 0 H VAL A 20 3.890 0.851 -1.496 1.00 0.00 H new ATOM 0 HA VAL A 20 3.667 -1.943 -2.248 1.00 0.00 H new ATOM 0 HB VAL A 20 5.494 -0.654 -0.183 1.00 0.00 H new ATOM 0 HG11 VAL A 20 7.029 -2.497 -0.752 1.00 0.00 H new ATOM 0 HG12 VAL A 20 5.466 -3.085 -0.137 1.00 0.00 H new ATOM 0 HG13 VAL A 20 5.816 -3.145 -1.881 1.00 0.00 H new ATOM 0 HG21 VAL A 20 7.186 -0.373 -1.956 1.00 0.00 H new ATOM 0 HG22 VAL A 20 5.983 -0.873 -3.168 1.00 0.00 H new ATOM 0 HG23 VAL A 20 5.740 0.624 -2.238 1.00 0.00 H new ATOM 319 N CYS A 21 2.667 -2.937 -0.180 1.00 0.00 N ATOM 320 CA CYS A 21 1.986 -3.520 0.958 1.00 0.00 C ATOM 321 C CYS A 21 3.018 -4.198 1.823 1.00 0.00 C ATOM 322 O CYS A 21 3.733 -5.113 1.381 1.00 0.00 O ATOM 323 CB CYS A 21 0.990 -4.553 0.494 1.00 0.00 C ATOM 324 SG CYS A 21 -0.088 -5.315 1.791 1.00 0.00 S ATOM 0 H CYS A 21 2.763 -3.570 -0.974 1.00 0.00 H new ATOM 0 HA CYS A 21 1.460 -2.741 1.511 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.346 -4.092 -0.255 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.537 -5.352 -0.005 1.00 0.00 H new ATOM 329 N ARG A 22 3.122 -3.725 3.008 1.00 0.00 N ATOM 330 CA ARG A 22 4.048 -4.177 3.991 1.00 0.00 C ATOM 331 C ARG A 22 3.296 -4.148 5.311 1.00 0.00 C ATOM 332 O ARG A 22 2.080 -4.401 5.340 1.00 0.00 O ATOM 333 CB ARG A 22 5.181 -3.156 4.025 1.00 0.00 C ATOM 334 CG ARG A 22 6.133 -3.153 2.851 1.00 0.00 C ATOM 335 CD ARG A 22 6.862 -4.469 2.706 1.00 0.00 C ATOM 336 NE ARG A 22 7.850 -4.438 1.630 1.00 0.00 N ATOM 337 CZ ARG A 22 8.447 -5.518 1.111 1.00 0.00 C ATOM 338 NH1 ARG A 22 8.087 -6.735 1.503 1.00 0.00 N ATOM 339 NH2 ARG A 22 9.385 -5.376 0.187 1.00 0.00 N ATOM 0 H ARG A 22 2.529 -2.966 3.344 1.00 0.00 H new ATOM 0 HA ARG A 22 4.446 -5.172 3.792 1.00 0.00 H new ATOM 0 HB2 ARG A 22 4.740 -2.162 4.107 1.00 0.00 H new ATOM 0 HB3 ARG A 22 5.761 -3.323 4.932 1.00 0.00 H new ATOM 0 HG2 ARG A 22 5.579 -2.944 1.936 1.00 0.00 H new ATOM 0 HG3 ARG A 22 6.859 -2.349 2.975 1.00 0.00 H new ATOM 0 HD2 ARG A 22 7.358 -4.713 3.645 1.00 0.00 H new ATOM 0 HD3 ARG A 22 6.140 -5.262 2.511 1.00 0.00 H new ATOM 0 HE ARG A 22 8.103 -3.527 1.246 1.00 0.00 H new ATOM 0 HH11 ARG A 22 7.353 -6.849 2.202 1.00 0.00 H new ATOM 0 HH12 ARG A 22 8.544 -7.555 1.105 1.00 0.00 H new ATOM 0 HH21 ARG A 22 9.653 -4.444 -0.129 1.00 0.00 H new ATOM 0 HH22 ARG A 22 9.840 -6.199 -0.209 1.00 0.00 H new ATOM 353 N LEU A 23 3.998 -3.830 6.394 1.00 0.00 N ATOM 354 CA LEU A 23 3.344 -3.602 7.699 1.00 0.00 C ATOM 355 C LEU A 23 2.362 -2.440 7.526 1.00 0.00 C ATOM 356 O LEU A 23 1.327 -2.361 8.175 1.00 0.00 O ATOM 357 CB LEU A 23 4.358 -3.241 8.823 1.00 0.00 C ATOM 358 CG LEU A 23 5.435 -4.278 9.226 1.00 0.00 C ATOM 359 CD1 LEU A 23 4.831 -5.640 9.518 1.00 0.00 C ATOM 360 CD2 LEU A 23 6.563 -4.368 8.206 1.00 0.00 C ATOM 0 H LEU A 23 5.012 -3.723 6.405 1.00 0.00 H new ATOM 0 HA LEU A 23 2.845 -4.523 8.001 1.00 0.00 H new ATOM 0 HB2 LEU A 23 4.875 -2.331 8.519 1.00 0.00 H new ATOM 0 HB3 LEU A 23 3.784 -2.998 9.718 1.00 0.00 H new ATOM 0 HG LEU A 23 5.879 -3.918 10.154 1.00 0.00 H new ATOM 0 HD11 LEU A 23 5.622 -6.337 9.797 1.00 0.00 H new ATOM 0 HD12 LEU A 23 4.118 -5.554 10.338 1.00 0.00 H new ATOM 0 HD13 LEU A 23 4.319 -6.009 8.629 1.00 0.00 H new ATOM 0 HD21 LEU A 23 7.292 -5.109 8.534 1.00 0.00 H new ATOM 0 HD22 LEU A 23 6.156 -4.663 7.239 1.00 0.00 H new ATOM 0 HD23 LEU A 23 7.049 -3.397 8.114 1.00 0.00 H new ATOM 372 N TRP A 24 2.730 -1.560 6.626 1.00 0.00 N ATOM 373 CA TRP A 24 1.943 -0.449 6.191 1.00 0.00 C ATOM 374 C TRP A 24 2.151 -0.305 4.711 1.00 0.00 C ATOM 375 O TRP A 24 3.181 -0.742 4.194 1.00 0.00 O ATOM 376 CB TRP A 24 2.395 0.864 6.857 1.00 0.00 C ATOM 377 CG TRP A 24 1.986 1.037 8.274 1.00 0.00 C ATOM 378 CD1 TRP A 24 0.802 1.523 8.721 1.00 0.00 C ATOM 379 CD2 TRP A 24 2.772 0.763 9.424 1.00 0.00 C ATOM 380 NE1 TRP A 24 0.792 1.538 10.095 1.00 0.00 N ATOM 381 CE2 TRP A 24 1.995 1.074 10.548 1.00 0.00 C ATOM 382 CE3 TRP A 24 4.052 0.272 9.605 1.00 0.00 C ATOM 383 CZ2 TRP A 24 2.466 0.908 11.846 1.00 0.00 C ATOM 384 CZ3 TRP A 24 4.527 0.106 10.890 1.00 0.00 C ATOM 385 CH2 TRP A 24 3.734 0.424 11.996 1.00 0.00 C ATOM 0 H TRP A 24 3.635 -1.609 6.158 1.00 0.00 H new ATOM 0 HA TRP A 24 0.901 -0.630 6.455 1.00 0.00 H new ATOM 0 HB2 TRP A 24 3.482 0.924 6.801 1.00 0.00 H new ATOM 0 HB3 TRP A 24 2.000 1.699 6.279 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -0.012 1.850 8.091 1.00 0.00 H new ATOM 0 HE1 TRP A 24 0.015 1.845 10.680 1.00 0.00 H new ATOM 0 HE3 TRP A 24 4.670 0.023 8.755 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 1.853 1.152 12.701 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 5.526 -0.275 11.043 1.00 0.00 H new ATOM 0 HH2 TRP A 24 4.132 0.284 12.990 1.00 0.00 H new ATOM 396 N CYS A 25 1.178 0.236 4.036 1.00 0.00 N ATOM 397 CA CYS A 25 1.336 0.650 2.676 1.00 0.00 C ATOM 398 C CYS A 25 2.284 1.778 2.715 1.00 0.00 C ATOM 399 O CYS A 25 2.174 2.626 3.586 1.00 0.00 O ATOM 400 CB CYS A 25 0.024 1.142 2.081 1.00 0.00 C ATOM 401 SG CYS A 25 -1.270 -0.115 1.970 1.00 0.00 S ATOM 0 H CYS A 25 0.247 0.402 4.419 1.00 0.00 H new ATOM 0 HA CYS A 25 1.680 -0.184 2.064 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.345 1.972 2.684 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.218 1.535 1.083 1.00 0.00 H new ATOM 406 N LYS A 26 3.241 1.754 1.868 1.00 0.00 N ATOM 407 CA LYS A 26 4.224 2.784 1.809 1.00 0.00 C ATOM 408 C LYS A 26 4.382 3.168 0.380 1.00 0.00 C ATOM 409 O LYS A 26 4.329 2.297 -0.504 1.00 0.00 O ATOM 410 CB LYS A 26 5.556 2.268 2.367 1.00 0.00 C ATOM 411 CG LYS A 26 5.483 1.803 3.822 1.00 0.00 C ATOM 412 CD LYS A 26 6.765 1.129 4.273 1.00 0.00 C ATOM 413 CE LYS A 26 7.948 2.074 4.242 1.00 0.00 C ATOM 414 NZ LYS A 26 9.186 1.394 4.644 1.00 0.00 N ATOM 0 H LYS A 26 3.372 1.010 1.182 1.00 0.00 H new ATOM 0 HA LYS A 26 3.918 3.644 2.405 1.00 0.00 H new ATOM 0 HB2 LYS A 26 5.901 1.439 1.748 1.00 0.00 H new ATOM 0 HB3 LYS A 26 6.302 3.058 2.286 1.00 0.00 H new ATOM 0 HG2 LYS A 26 5.279 2.659 4.465 1.00 0.00 H new ATOM 0 HG3 LYS A 26 4.650 1.110 3.939 1.00 0.00 H new ATOM 0 HD2 LYS A 26 6.635 0.745 5.285 1.00 0.00 H new ATOM 0 HD3 LYS A 26 6.969 0.273 3.630 1.00 0.00 H new ATOM 0 HE2 LYS A 26 8.064 2.481 3.238 1.00 0.00 H new ATOM 0 HE3 LYS A 26 7.761 2.916 4.908 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 9.978 2.067 4.613 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 9.082 1.027 5.611 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 9.376 0.606 3.993 1.00 0.00 H new