USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=6 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= 0.666 K(o=0.67,f=-0.5) USER MOD Single : A 4 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0257) USER MOD Single : A 6 MET CE :methyl -161:sc= -0.126 (180deg=-0.618) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.533 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 CYS SG : rot 63:sc= 0.0919 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 MET CE :methyl 178:sc= 0 (180deg=-0.00521) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 34 N GLN A 3 -6.111 0.587 2.007 1.00 0.00 N ATOM 35 CA GLN A 3 -4.938 0.784 2.822 1.00 0.00 C ATOM 36 C GLN A 3 -4.138 1.990 2.390 1.00 0.00 C ATOM 37 O GLN A 3 -3.806 2.148 1.217 1.00 0.00 O ATOM 38 CB GLN A 3 -4.069 -0.463 2.884 1.00 0.00 C ATOM 39 CG GLN A 3 -4.744 -1.637 3.537 1.00 0.00 C ATOM 40 CD GLN A 3 -5.146 -1.344 4.963 1.00 0.00 C ATOM 41 OE1 GLN A 3 -6.241 -0.868 5.228 1.00 0.00 O ATOM 42 NE2 GLN A 3 -4.273 -1.625 5.882 1.00 0.00 N ATOM 0 HA GLN A 3 -5.296 0.981 3.832 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -3.775 -0.741 1.872 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -3.154 -0.231 3.430 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -5.628 -1.912 2.961 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -4.073 -2.496 3.520 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -3.370 -2.021 5.623 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -4.491 -1.450 6.863 1.00 0.00 H new ATOM 51 N LYS A 4 -3.833 2.835 3.346 1.00 0.00 N ATOM 52 CA LYS A 4 -3.096 4.053 3.100 1.00 0.00 C ATOM 53 C LYS A 4 -1.599 3.789 3.172 1.00 0.00 C ATOM 54 O LYS A 4 -1.173 2.740 3.637 1.00 0.00 O ATOM 55 CB LYS A 4 -3.462 5.111 4.140 1.00 0.00 C ATOM 56 CG LYS A 4 -4.940 5.422 4.234 1.00 0.00 C ATOM 57 CD LYS A 4 -5.202 6.486 5.281 1.00 0.00 C ATOM 58 CE LYS A 4 -6.690 6.719 5.508 1.00 0.00 C ATOM 59 NZ LYS A 4 -7.396 7.166 4.289 1.00 0.00 N ATOM 0 H LYS A 4 -4.091 2.696 4.323 1.00 0.00 H new ATOM 0 HA LYS A 4 -3.355 4.412 2.104 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -3.112 4.777 5.117 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -2.925 6.031 3.907 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -5.307 5.761 3.265 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -5.491 4.516 4.484 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -4.735 6.191 6.221 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -4.733 7.420 4.972 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -7.146 5.797 5.868 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -6.820 7.466 6.291 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -8.393 7.357 4.516 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -6.950 8.034 3.928 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -7.342 6.422 3.564 1.00 0.00 H new ATOM 73 N TRP A 5 -0.823 4.797 2.793 1.00 0.00 N ATOM 74 CA TRP A 5 0.653 4.762 2.760 1.00 0.00 C ATOM 75 C TRP A 5 1.228 4.443 4.149 1.00 0.00 C ATOM 76 O TRP A 5 2.292 3.867 4.281 1.00 0.00 O ATOM 77 CB TRP A 5 1.180 6.152 2.302 1.00 0.00 C ATOM 78 CG TRP A 5 0.876 7.259 3.295 1.00 0.00 C ATOM 79 CD1 TRP A 5 1.706 7.723 4.273 1.00 0.00 C ATOM 80 CD2 TRP A 5 -0.350 8.003 3.435 1.00 0.00 C ATOM 81 NE1 TRP A 5 1.072 8.680 5.017 1.00 0.00 N ATOM 82 CE2 TRP A 5 -0.180 8.879 4.522 1.00 0.00 C ATOM 83 CE3 TRP A 5 -1.569 8.012 2.753 1.00 0.00 C ATOM 84 CZ2 TRP A 5 -1.179 9.746 4.944 1.00 0.00 C ATOM 85 CZ3 TRP A 5 -2.556 8.875 3.173 1.00 0.00 C ATOM 86 CH2 TRP A 5 -2.356 9.731 4.260 1.00 0.00 C ATOM 0 H TRP A 5 -1.204 5.693 2.489 1.00 0.00 H new ATOM 0 HA TRP A 5 0.968 3.982 2.066 1.00 0.00 H new ATOM 0 HB2 TRP A 5 2.258 6.094 2.150 1.00 0.00 H new ATOM 0 HB3 TRP A 5 0.736 6.403 1.339 1.00 0.00 H new ATOM 0 HD1 TRP A 5 2.718 7.384 4.436 1.00 0.00 H new ATOM 0 HE1 TRP A 5 1.474 9.168 5.817 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -1.734 7.355 1.912 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -1.028 10.408 5.784 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -3.502 8.891 2.653 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -3.152 10.395 4.564 1.00 0.00 H new ATOM 97 N MET A 6 0.494 4.840 5.159 1.00 0.00 N ATOM 98 CA MET A 6 0.890 4.687 6.544 1.00 0.00 C ATOM 99 C MET A 6 0.530 3.313 7.085 1.00 0.00 C ATOM 100 O MET A 6 0.916 2.952 8.189 1.00 0.00 O ATOM 101 CB MET A 6 0.229 5.778 7.394 1.00 0.00 C ATOM 102 CG MET A 6 -1.292 5.786 7.297 1.00 0.00 C ATOM 103 SD MET A 6 -2.074 7.062 8.291 1.00 0.00 S ATOM 104 CE MET A 6 -1.573 6.558 9.934 1.00 0.00 C ATOM 0 H MET A 6 -0.415 5.288 5.043 1.00 0.00 H new ATOM 0 HA MET A 6 1.974 4.787 6.597 1.00 0.00 H new ATOM 0 HB2 MET A 6 0.518 5.641 8.436 1.00 0.00 H new ATOM 0 HB3 MET A 6 0.610 6.751 7.083 1.00 0.00 H new ATOM 0 HG2 MET A 6 -1.580 5.923 6.255 1.00 0.00 H new ATOM 0 HG3 MET A 6 -1.672 4.813 7.607 1.00 0.00 H new ATOM 0 HE1 MET A 6 -2.228 7.021 10.672 1.00 0.00 H new ATOM 0 HE2 MET A 6 -1.640 5.473 10.018 1.00 0.00 H new ATOM 0 HE3 MET A 6 -0.545 6.873 10.113 1.00 0.00 H new ATOM 114 N TRP A 7 -0.205 2.548 6.317 1.00 0.00 N ATOM 115 CA TRP A 7 -0.627 1.240 6.756 1.00 0.00 C ATOM 116 C TRP A 7 0.101 0.174 5.955 1.00 0.00 C ATOM 117 O TRP A 7 1.012 0.485 5.179 1.00 0.00 O ATOM 118 CB TRP A 7 -2.155 1.077 6.645 1.00 0.00 C ATOM 119 CG TRP A 7 -2.954 2.044 7.493 1.00 0.00 C ATOM 120 CD1 TRP A 7 -2.546 2.703 8.624 1.00 0.00 C ATOM 121 CD2 TRP A 7 -4.313 2.428 7.287 1.00 0.00 C ATOM 122 NE1 TRP A 7 -3.565 3.498 9.098 1.00 0.00 N ATOM 123 CE2 TRP A 7 -4.658 3.340 8.298 1.00 0.00 C ATOM 124 CE3 TRP A 7 -5.261 2.094 6.340 1.00 0.00 C ATOM 125 CZ2 TRP A 7 -5.917 3.919 8.372 1.00 0.00 C ATOM 126 CZ3 TRP A 7 -6.512 2.660 6.413 1.00 0.00 C ATOM 127 CH2 TRP A 7 -6.828 3.565 7.421 1.00 0.00 C ATOM 0 H TRP A 7 -0.524 2.808 5.384 1.00 0.00 H new ATOM 0 HA TRP A 7 -0.370 1.125 7.809 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -2.446 1.202 5.602 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -2.421 0.059 6.930 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -1.569 2.612 9.076 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -3.511 4.106 9.915 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -5.023 1.396 5.551 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -6.166 4.623 9.153 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -7.259 2.399 5.678 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -7.817 3.997 7.451 1.00 0.00 H new ATOM 138 N THR A 8 -0.245 -1.056 6.163 1.00 0.00 N ATOM 139 CA THR A 8 0.390 -2.148 5.480 1.00 0.00 C ATOM 140 C THR A 8 -0.683 -2.916 4.696 1.00 0.00 C ATOM 141 O THR A 8 -1.882 -2.652 4.897 1.00 0.00 O ATOM 142 CB THR A 8 1.060 -3.079 6.517 1.00 0.00 C ATOM 143 OG1 THR A 8 0.064 -3.603 7.409 1.00 0.00 O ATOM 144 CG2 THR A 8 2.097 -2.320 7.348 1.00 0.00 C ATOM 0 H THR A 8 -0.979 -1.337 6.813 1.00 0.00 H new ATOM 0 HA THR A 8 1.153 -1.779 4.795 1.00 0.00 H new ATOM 0 HB THR A 8 1.554 -3.885 5.974 1.00 0.00 H new ATOM 0 HG1 THR A 8 0.490 -4.194 8.064 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.553 -2.999 8.069 1.00 0.00 H new ATOM 0 HG22 THR A 8 2.868 -1.919 6.690 1.00 0.00 H new ATOM 0 HG23 THR A 8 1.610 -1.501 7.878 1.00 0.00 H new ATOM 152 N CYS A 9 -0.315 -3.841 3.815 1.00 0.00 N ATOM 153 CA CYS A 9 -1.348 -4.572 3.130 1.00 0.00 C ATOM 154 C CYS A 9 -1.050 -6.063 3.101 1.00 0.00 C ATOM 155 O CYS A 9 0.051 -6.501 3.464 1.00 0.00 O ATOM 156 CB CYS A 9 -1.565 -4.037 1.717 1.00 0.00 C ATOM 157 SG CYS A 9 -0.267 -4.446 0.532 1.00 0.00 S ATOM 0 H CYS A 9 0.645 -4.087 3.573 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.271 -4.426 3.691 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.513 -4.423 1.341 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.660 -2.952 1.767 1.00 0.00 H new ATOM 162 N ASP A 10 -2.032 -6.828 2.682 1.00 0.00 N ATOM 163 CA ASP A 10 -1.959 -8.278 2.579 1.00 0.00 C ATOM 164 C ASP A 10 -2.716 -8.641 1.321 1.00 0.00 C ATOM 165 O ASP A 10 -3.034 -7.759 0.522 1.00 0.00 O ATOM 166 CB ASP A 10 -2.669 -8.981 3.772 1.00 0.00 C ATOM 167 CG ASP A 10 -2.132 -8.651 5.150 1.00 0.00 C ATOM 168 OD1 ASP A 10 -2.859 -8.016 5.940 1.00 0.00 O ATOM 169 OD2 ASP A 10 -1.006 -9.036 5.488 1.00 0.00 O ATOM 0 H ASP A 10 -2.935 -6.452 2.393 1.00 0.00 H new ATOM 0 HA ASP A 10 -0.916 -8.593 2.573 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -3.727 -8.721 3.744 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -2.601 -10.059 3.626 1.00 0.00 H new ATOM 174 N SER A 11 -3.036 -9.900 1.137 1.00 0.00 N ATOM 175 CA SER A 11 -3.866 -10.301 0.009 1.00 0.00 C ATOM 176 C SER A 11 -5.312 -9.807 0.230 1.00 0.00 C ATOM 177 O SER A 11 -6.072 -9.608 -0.709 1.00 0.00 O ATOM 178 CB SER A 11 -3.830 -11.818 -0.153 1.00 0.00 C ATOM 179 OG SER A 11 -2.491 -12.272 -0.326 1.00 0.00 O ATOM 0 H SER A 11 -2.741 -10.664 1.744 1.00 0.00 H new ATOM 0 HA SER A 11 -3.479 -9.851 -0.906 1.00 0.00 H new ATOM 0 HB2 SER A 11 -4.271 -12.293 0.723 1.00 0.00 H new ATOM 0 HB3 SER A 11 -4.433 -12.112 -1.012 1.00 0.00 H new ATOM 0 HG SER A 11 -2.487 -13.247 -0.427 1.00 0.00 H new ATOM 185 N GLU A 12 -5.642 -9.581 1.487 1.00 0.00 N ATOM 186 CA GLU A 12 -6.949 -9.103 1.896 1.00 0.00 C ATOM 187 C GLU A 12 -6.996 -7.576 1.797 1.00 0.00 C ATOM 188 O GLU A 12 -7.654 -7.015 0.927 1.00 0.00 O ATOM 189 CB GLU A 12 -7.176 -9.503 3.330 1.00 0.00 C ATOM 190 CG GLU A 12 -6.999 -10.970 3.601 1.00 0.00 C ATOM 191 CD GLU A 12 -6.929 -11.238 5.065 1.00 0.00 C ATOM 192 OE1 GLU A 12 -5.821 -11.149 5.647 1.00 0.00 O ATOM 193 OE2 GLU A 12 -7.980 -11.490 5.678 1.00 0.00 O ATOM 0 H GLU A 12 -4.999 -9.727 2.265 1.00 0.00 H new ATOM 0 HA GLU A 12 -7.716 -9.532 1.251 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -6.488 -8.943 3.964 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -8.185 -9.212 3.620 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -7.829 -11.527 3.165 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -6.088 -11.325 3.119 1.00 0.00 H new ATOM 200 N ARG A 13 -6.271 -6.917 2.689 1.00 0.00 N ATOM 201 CA ARG A 13 -6.183 -5.465 2.714 1.00 0.00 C ATOM 202 C ARG A 13 -5.274 -5.030 1.590 1.00 0.00 C ATOM 203 O ARG A 13 -4.124 -5.378 1.608 1.00 0.00 O ATOM 204 CB ARG A 13 -5.534 -5.002 4.026 1.00 0.00 C ATOM 205 CG ARG A 13 -6.250 -5.376 5.307 1.00 0.00 C ATOM 206 CD ARG A 13 -5.434 -4.927 6.526 1.00 0.00 C ATOM 207 NE ARG A 13 -4.099 -5.572 6.580 1.00 0.00 N ATOM 208 CZ ARG A 13 -2.977 -5.025 7.080 1.00 0.00 C ATOM 209 NH1 ARG A 13 -3.000 -3.838 7.665 1.00 0.00 N ATOM 210 NH2 ARG A 13 -1.846 -5.700 7.023 1.00 0.00 N ATOM 0 H ARG A 13 -5.725 -7.376 3.418 1.00 0.00 H new ATOM 0 HA ARG A 13 -7.183 -5.042 2.618 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.524 -5.410 4.069 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -5.438 -3.917 3.994 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -7.235 -4.911 5.330 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -6.406 -6.454 5.343 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -5.311 -3.844 6.499 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -5.986 -5.162 7.436 1.00 0.00 H new ATOM 0 HE ARG A 13 -4.026 -6.517 6.203 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -3.878 -3.324 7.742 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -2.140 -3.437 8.039 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.827 -6.629 6.602 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -0.990 -5.293 7.400 1.00 0.00 H new ATOM 224 N LYS A 14 -5.777 -4.340 0.603 1.00 0.00 N ATOM 225 CA LYS A 14 -4.926 -3.864 -0.479 1.00 0.00 C ATOM 226 C LYS A 14 -4.681 -2.351 -0.402 1.00 0.00 C ATOM 227 O LYS A 14 -5.585 -1.586 -0.021 1.00 0.00 O ATOM 228 CB LYS A 14 -5.433 -4.316 -1.864 1.00 0.00 C ATOM 229 CG LYS A 14 -6.874 -3.959 -2.176 1.00 0.00 C ATOM 230 CD LYS A 14 -7.302 -4.454 -3.560 1.00 0.00 C ATOM 231 CE LYS A 14 -6.533 -3.757 -4.679 1.00 0.00 C ATOM 232 NZ LYS A 14 -6.963 -4.204 -6.015 1.00 0.00 N ATOM 0 H LYS A 14 -6.762 -4.091 0.516 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.953 -4.337 -0.344 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.793 -3.875 -2.628 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -5.320 -5.398 -1.939 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -7.527 -4.392 -1.418 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.999 -2.877 -2.123 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -7.142 -5.530 -3.626 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -8.370 -4.282 -3.692 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -6.673 -2.679 -4.596 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.467 -3.950 -4.559 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -6.413 -3.704 -6.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -6.806 -5.228 -6.106 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -7.974 -3.996 -6.142 1.00 0.00 H new ATOM 246 N CYS A 15 -3.457 -1.935 -0.727 1.00 0.00 N ATOM 247 CA CYS A 15 -3.069 -0.513 -0.722 1.00 0.00 C ATOM 248 C CYS A 15 -3.824 0.250 -1.787 1.00 0.00 C ATOM 249 O CYS A 15 -4.212 -0.321 -2.821 1.00 0.00 O ATOM 250 CB CYS A 15 -1.566 -0.346 -0.963 1.00 0.00 C ATOM 251 SG CYS A 15 -0.494 -1.262 0.187 1.00 0.00 S ATOM 0 H CYS A 15 -2.705 -2.567 -1.001 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.318 -0.114 0.261 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.339 -0.666 -1.980 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.319 0.714 -0.900 1.00 0.00 H new ATOM 256 N CYS A 16 -4.048 1.515 -1.535 1.00 0.00 N ATOM 257 CA CYS A 16 -4.762 2.389 -2.449 1.00 0.00 C ATOM 258 C CYS A 16 -4.025 2.591 -3.767 1.00 0.00 C ATOM 259 O CYS A 16 -2.846 2.219 -3.912 1.00 0.00 O ATOM 260 CB CYS A 16 -5.083 3.719 -1.772 1.00 0.00 C ATOM 261 SG CYS A 16 -6.238 3.536 -0.380 1.00 0.00 S ATOM 0 H CYS A 16 -3.738 1.978 -0.681 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.700 1.896 -2.704 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.159 4.173 -1.415 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -5.510 4.402 -2.506 1.00 0.00 H new ATOM 0 HG CYS A 16 -5.697 2.790 0.537 1.00 0.00 H new ATOM 266 N LYS A 17 -4.716 3.149 -4.731 1.00 0.00 N ATOM 267 CA LYS A 17 -4.148 3.342 -6.035 1.00 0.00 C ATOM 268 C LYS A 17 -3.084 4.408 -6.004 1.00 0.00 C ATOM 269 O LYS A 17 -3.269 5.492 -5.418 1.00 0.00 O ATOM 270 CB LYS A 17 -5.211 3.609 -7.113 1.00 0.00 C ATOM 271 CG LYS A 17 -6.061 2.385 -7.502 1.00 0.00 C ATOM 272 CD LYS A 17 -6.959 1.903 -6.376 1.00 0.00 C ATOM 273 CE LYS A 17 -7.738 0.665 -6.768 1.00 0.00 C ATOM 274 NZ LYS A 17 -8.611 0.205 -5.673 1.00 0.00 N ATOM 0 H LYS A 17 -5.677 3.477 -4.632 1.00 0.00 H new ATOM 0 HA LYS A 17 -3.670 2.405 -6.321 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -5.876 4.397 -6.760 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -4.714 3.987 -8.007 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -6.675 2.636 -8.367 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -5.401 1.573 -7.805 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -6.354 1.688 -5.495 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -7.653 2.697 -6.100 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -8.341 0.878 -7.650 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -7.045 -0.131 -7.041 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -9.129 -0.644 -5.976 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -8.032 -0.022 -4.839 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -9.288 0.956 -5.430 1.00 0.00 H new ATOM 288 N GLY A 18 -1.963 4.078 -6.581 1.00 0.00 N ATOM 289 CA GLY A 18 -0.823 4.943 -6.565 1.00 0.00 C ATOM 290 C GLY A 18 0.143 4.487 -5.508 1.00 0.00 C ATOM 291 O GLY A 18 1.131 5.154 -5.204 1.00 0.00 O ATOM 0 H GLY A 18 -1.816 3.199 -7.076 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -0.338 4.939 -7.541 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -1.135 5.969 -6.368 1.00 0.00 H new ATOM 295 N MET A 19 -0.165 3.356 -4.919 1.00 0.00 N ATOM 296 CA MET A 19 0.658 2.773 -3.907 1.00 0.00 C ATOM 297 C MET A 19 1.043 1.368 -4.314 1.00 0.00 C ATOM 298 O MET A 19 0.380 0.748 -5.147 1.00 0.00 O ATOM 299 CB MET A 19 -0.077 2.758 -2.556 1.00 0.00 C ATOM 300 CG MET A 19 -0.468 4.138 -2.067 1.00 0.00 C ATOM 301 SD MET A 19 -1.468 4.116 -0.570 1.00 0.00 S ATOM 302 CE MET A 19 -1.891 5.853 -0.450 1.00 0.00 C ATOM 0 H MET A 19 -1.003 2.816 -5.136 1.00 0.00 H new ATOM 0 HA MET A 19 1.561 3.373 -3.795 1.00 0.00 H new ATOM 0 HB2 MET A 19 -0.974 2.145 -2.646 1.00 0.00 H new ATOM 0 HB3 MET A 19 0.560 2.283 -1.810 1.00 0.00 H new ATOM 0 HG2 MET A 19 0.436 4.718 -1.882 1.00 0.00 H new ATOM 0 HG3 MET A 19 -1.020 4.651 -2.855 1.00 0.00 H new ATOM 0 HE1 MET A 19 -2.542 6.010 0.410 1.00 0.00 H new ATOM 0 HE2 MET A 19 -0.982 6.441 -0.329 1.00 0.00 H new ATOM 0 HE3 MET A 19 -2.407 6.165 -1.358 1.00 0.00 H new ATOM 312 N VAL A 20 2.084 0.879 -3.731 1.00 0.00 N ATOM 313 CA VAL A 20 2.587 -0.434 -3.993 1.00 0.00 C ATOM 314 C VAL A 20 2.226 -1.293 -2.802 1.00 0.00 C ATOM 315 O VAL A 20 2.499 -0.918 -1.652 1.00 0.00 O ATOM 316 CB VAL A 20 4.134 -0.418 -4.171 1.00 0.00 C ATOM 317 CG1 VAL A 20 4.665 -1.808 -4.491 1.00 0.00 C ATOM 318 CG2 VAL A 20 4.551 0.577 -5.250 1.00 0.00 C ATOM 0 H VAL A 20 2.627 1.394 -3.038 1.00 0.00 H new ATOM 0 HA VAL A 20 2.153 -0.822 -4.915 1.00 0.00 H new ATOM 0 HB VAL A 20 4.571 -0.098 -3.225 1.00 0.00 H new ATOM 0 HG11 VAL A 20 5.748 -1.765 -4.610 1.00 0.00 H new ATOM 0 HG12 VAL A 20 4.416 -2.489 -3.677 1.00 0.00 H new ATOM 0 HG13 VAL A 20 4.212 -2.166 -5.416 1.00 0.00 H new ATOM 0 HG21 VAL A 20 5.636 0.568 -5.354 1.00 0.00 H new ATOM 0 HG22 VAL A 20 4.093 0.298 -6.199 1.00 0.00 H new ATOM 0 HG23 VAL A 20 4.222 1.577 -4.969 1.00 0.00 H new ATOM 328 N CYS A 21 1.586 -2.399 -3.069 1.00 0.00 N ATOM 329 CA CYS A 21 1.105 -3.275 -2.030 1.00 0.00 C ATOM 330 C CYS A 21 2.181 -4.317 -1.709 1.00 0.00 C ATOM 331 O CYS A 21 2.689 -5.002 -2.607 1.00 0.00 O ATOM 332 CB CYS A 21 -0.202 -3.939 -2.504 1.00 0.00 C ATOM 333 SG CYS A 21 -1.239 -4.757 -1.219 1.00 0.00 S ATOM 0 H CYS A 21 1.382 -2.721 -4.015 1.00 0.00 H new ATOM 0 HA CYS A 21 0.896 -2.715 -1.119 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.809 -3.179 -2.996 1.00 0.00 H new ATOM 0 HB3 CYS A 21 0.051 -4.683 -3.259 1.00 0.00 H new ATOM 338 N ARG A 22 2.540 -4.395 -0.451 1.00 0.00 N ATOM 339 CA ARG A 22 3.512 -5.316 0.037 1.00 0.00 C ATOM 340 C ARG A 22 3.296 -5.403 1.566 1.00 0.00 C ATOM 341 O ARG A 22 2.233 -4.968 2.063 1.00 0.00 O ATOM 342 CB ARG A 22 4.919 -4.799 -0.314 1.00 0.00 C ATOM 343 CG ARG A 22 5.991 -5.870 -0.267 1.00 0.00 C ATOM 344 CD ARG A 22 7.306 -5.348 -0.694 1.00 0.00 C ATOM 345 NE ARG A 22 8.344 -6.362 -0.540 1.00 0.00 N ATOM 346 CZ ARG A 22 9.626 -6.120 -0.266 1.00 0.00 C ATOM 347 NH1 ARG A 22 10.091 -4.869 -0.252 1.00 0.00 N ATOM 348 NH2 ARG A 22 10.446 -7.141 -0.043 1.00 0.00 N ATOM 0 H ARG A 22 2.146 -3.797 0.276 1.00 0.00 H new ATOM 0 HA ARG A 22 3.413 -6.305 -0.410 1.00 0.00 H new ATOM 0 HB2 ARG A 22 4.897 -4.363 -1.313 1.00 0.00 H new ATOM 0 HB3 ARG A 22 5.186 -4.000 0.377 1.00 0.00 H new ATOM 0 HG2 ARG A 22 6.068 -6.264 0.747 1.00 0.00 H new ATOM 0 HG3 ARG A 22 5.703 -6.701 -0.911 1.00 0.00 H new ATOM 0 HD2 ARG A 22 7.255 -5.030 -1.735 1.00 0.00 H new ATOM 0 HD3 ARG A 22 7.561 -4.468 -0.104 1.00 0.00 H new ATOM 0 HE ARG A 22 8.066 -7.337 -0.651 1.00 0.00 H new ATOM 0 HH11 ARG A 22 9.464 -4.090 -0.452 1.00 0.00 H new ATOM 0 HH12 ARG A 22 11.073 -4.692 -0.041 1.00 0.00 H new ATOM 0 HH21 ARG A 22 10.093 -8.097 -0.082 1.00 0.00 H new ATOM 0 HH22 ARG A 22 11.429 -6.969 0.168 1.00 0.00 H new ATOM 362 N LEU A 23 4.280 -5.932 2.316 1.00 0.00 N ATOM 363 CA LEU A 23 4.231 -6.029 3.787 1.00 0.00 C ATOM 364 C LEU A 23 3.872 -4.690 4.432 1.00 0.00 C ATOM 365 O LEU A 23 3.425 -4.650 5.567 1.00 0.00 O ATOM 366 CB LEU A 23 5.563 -6.543 4.393 1.00 0.00 C ATOM 367 CG LEU A 23 6.016 -7.988 4.075 1.00 0.00 C ATOM 368 CD1 LEU A 23 4.920 -9.005 4.366 1.00 0.00 C ATOM 369 CD2 LEU A 23 6.544 -8.125 2.657 1.00 0.00 C ATOM 0 H LEU A 23 5.139 -6.308 1.915 1.00 0.00 H new ATOM 0 HA LEU A 23 3.449 -6.755 4.007 1.00 0.00 H new ATOM 0 HB2 LEU A 23 6.356 -5.869 4.068 1.00 0.00 H new ATOM 0 HB3 LEU A 23 5.490 -6.450 5.477 1.00 0.00 H new ATOM 0 HG LEU A 23 6.847 -8.208 4.746 1.00 0.00 H new ATOM 0 HD11 LEU A 23 5.280 -10.006 4.129 1.00 0.00 H new ATOM 0 HD12 LEU A 23 4.650 -8.957 5.421 1.00 0.00 H new ATOM 0 HD13 LEU A 23 4.044 -8.781 3.757 1.00 0.00 H new ATOM 0 HD21 LEU A 23 6.850 -9.156 2.481 1.00 0.00 H new ATOM 0 HD22 LEU A 23 5.761 -7.852 1.949 1.00 0.00 H new ATOM 0 HD23 LEU A 23 7.401 -7.465 2.522 1.00 0.00 H new ATOM 381 N TRP A 24 4.097 -3.614 3.711 1.00 0.00 N ATOM 382 CA TRP A 24 3.673 -2.313 4.110 1.00 0.00 C ATOM 383 C TRP A 24 3.272 -1.557 2.840 1.00 0.00 C ATOM 384 O TRP A 24 3.686 -1.961 1.742 1.00 0.00 O ATOM 385 CB TRP A 24 4.772 -1.564 4.892 1.00 0.00 C ATOM 386 CG TRP A 24 5.919 -1.079 4.069 1.00 0.00 C ATOM 387 CD1 TRP A 24 6.069 0.172 3.588 1.00 0.00 C ATOM 388 CD2 TRP A 24 7.062 -1.823 3.629 1.00 0.00 C ATOM 389 NE1 TRP A 24 7.240 0.275 2.878 1.00 0.00 N ATOM 390 CE2 TRP A 24 7.870 -0.940 2.888 1.00 0.00 C ATOM 391 CE3 TRP A 24 7.481 -3.142 3.793 1.00 0.00 C ATOM 392 CZ2 TRP A 24 9.069 -1.340 2.314 1.00 0.00 C ATOM 393 CZ3 TRP A 24 8.671 -3.536 3.219 1.00 0.00 C ATOM 394 CH2 TRP A 24 9.452 -2.639 2.491 1.00 0.00 C ATOM 0 H TRP A 24 4.589 -3.631 2.818 1.00 0.00 H new ATOM 0 HA TRP A 24 2.826 -2.388 4.792 1.00 0.00 H new ATOM 0 HB2 TRP A 24 4.319 -0.709 5.395 1.00 0.00 H new ATOM 0 HB3 TRP A 24 5.157 -2.224 5.669 1.00 0.00 H new ATOM 0 HD1 TRP A 24 5.367 0.979 3.740 1.00 0.00 H new ATOM 0 HE1 TRP A 24 7.584 1.118 2.419 1.00 0.00 H new ATOM 0 HE3 TRP A 24 6.885 -3.842 4.359 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 9.677 -0.649 1.748 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 9.004 -4.557 3.335 1.00 0.00 H new ATOM 0 HH2 TRP A 24 10.381 -2.979 2.057 1.00 0.00 H new ATOM 405 N CYS A 25 2.467 -0.524 2.959 1.00 0.00 N ATOM 406 CA CYS A 25 2.076 0.256 1.798 1.00 0.00 C ATOM 407 C CYS A 25 3.092 1.336 1.521 1.00 0.00 C ATOM 408 O CYS A 25 3.593 1.994 2.438 1.00 0.00 O ATOM 409 CB CYS A 25 0.684 0.871 1.958 1.00 0.00 C ATOM 410 SG CYS A 25 -0.681 -0.332 1.979 1.00 0.00 S ATOM 0 H CYS A 25 2.070 -0.203 3.842 1.00 0.00 H new ATOM 0 HA CYS A 25 2.037 -0.428 0.950 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.659 1.444 2.885 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.517 1.575 1.143 1.00 0.00 H new ATOM 415 N LYS A 26 3.395 1.514 0.276 1.00 0.00 N ATOM 416 CA LYS A 26 4.371 2.473 -0.157 1.00 0.00 C ATOM 417 C LYS A 26 3.783 3.255 -1.302 1.00 0.00 C ATOM 418 O LYS A 26 3.084 2.688 -2.095 1.00 0.00 O ATOM 419 CB LYS A 26 5.609 1.707 -0.630 1.00 0.00 C ATOM 420 CG LYS A 26 6.721 2.567 -1.198 1.00 0.00 C ATOM 421 CD LYS A 26 7.885 1.724 -1.697 1.00 0.00 C ATOM 422 CE LYS A 26 8.522 0.913 -0.580 1.00 0.00 C ATOM 423 NZ LYS A 26 9.614 0.070 -1.077 1.00 0.00 N ATOM 0 H LYS A 26 2.966 0.989 -0.486 1.00 0.00 H new ATOM 0 HA LYS A 26 4.646 3.154 0.648 1.00 0.00 H new ATOM 0 HB2 LYS A 26 6.006 1.135 0.209 1.00 0.00 H new ATOM 0 HB3 LYS A 26 5.303 0.988 -1.390 1.00 0.00 H new ATOM 0 HG2 LYS A 26 6.331 3.171 -2.017 1.00 0.00 H new ATOM 0 HG3 LYS A 26 7.074 3.258 -0.432 1.00 0.00 H new ATOM 0 HD2 LYS A 26 7.535 1.051 -2.480 1.00 0.00 H new ATOM 0 HD3 LYS A 26 8.636 2.373 -2.147 1.00 0.00 H new ATOM 0 HE2 LYS A 26 8.903 1.587 0.187 1.00 0.00 H new ATOM 0 HE3 LYS A 26 7.765 0.287 -0.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 10.024 -0.468 -0.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 9.246 -0.590 -1.791 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 10.348 0.669 -1.505 1.00 0.00 H new ATOM 437 N LYS A 27 4.027 4.539 -1.373 1.00 0.00 N ATOM 438 CA LYS A 27 3.543 5.317 -2.506 1.00 0.00 C ATOM 439 C LYS A 27 4.496 5.143 -3.659 1.00 0.00 C ATOM 440 O LYS A 27 5.687 4.874 -3.447 1.00 0.00 O ATOM 441 CB LYS A 27 3.496 6.807 -2.198 1.00 0.00 C ATOM 442 CG LYS A 27 2.589 7.245 -1.078 1.00 0.00 C ATOM 443 CD LYS A 27 2.663 8.752 -0.968 1.00 0.00 C ATOM 444 CE LYS A 27 1.812 9.301 0.151 1.00 0.00 C ATOM 445 NZ LYS A 27 1.925 10.770 0.228 1.00 0.00 N ATOM 0 H LYS A 27 4.549 5.070 -0.676 1.00 0.00 H new ATOM 0 HA LYS A 27 2.538 4.963 -2.736 1.00 0.00 H new ATOM 0 HB2 LYS A 27 4.508 7.137 -1.963 1.00 0.00 H new ATOM 0 HB3 LYS A 27 3.193 7.331 -3.104 1.00 0.00 H new ATOM 0 HG2 LYS A 27 1.564 6.928 -1.273 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.893 6.781 -0.140 1.00 0.00 H new ATOM 0 HD2 LYS A 27 3.700 9.049 -0.809 1.00 0.00 H new ATOM 0 HD3 LYS A 27 2.345 9.196 -1.911 1.00 0.00 H new ATOM 0 HE2 LYS A 27 0.771 9.020 -0.008 1.00 0.00 H new ATOM 0 HE3 LYS A 27 2.121 8.859 1.098 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 1.331 11.124 1.005 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 2.916 11.033 0.402 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 1.608 11.190 -0.669 1.00 0.00 H new