USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=1 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= -1.35 K(o=-1.4,f=-4.1!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 24 N CYS A 2 6.300 7.545 0.734 1.00 0.00 N ATOM 25 CA CYS A 2 5.123 7.116 -0.016 1.00 0.00 C ATOM 26 C CYS A 2 5.357 7.241 -1.518 1.00 0.00 C ATOM 27 O CYS A 2 5.858 8.259 -1.997 1.00 0.00 O ATOM 28 CB CYS A 2 3.900 7.941 0.393 1.00 0.00 C ATOM 29 SG CYS A 2 2.369 7.500 -0.492 1.00 0.00 S ATOM 0 HA CYS A 2 4.939 6.067 0.218 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.735 7.819 1.464 1.00 0.00 H new ATOM 0 HB3 CYS A 2 4.114 8.996 0.222 1.00 0.00 H new ATOM 34 N GLN A 3 4.985 6.201 -2.255 1.00 0.00 N ATOM 35 CA GLN A 3 5.145 6.192 -3.698 1.00 0.00 C ATOM 36 C GLN A 3 3.881 6.729 -4.368 1.00 0.00 C ATOM 37 O GLN A 3 3.816 7.901 -4.733 1.00 0.00 O ATOM 38 CB GLN A 3 5.461 4.769 -4.175 1.00 0.00 C ATOM 39 CG GLN A 3 5.082 4.505 -5.620 1.00 0.00 C ATOM 40 CD GLN A 3 6.066 3.594 -6.328 1.00 0.00 C ATOM 41 OE1 GLN A 3 7.209 3.443 -5.897 1.00 0.00 O ATOM 42 NE2 GLN A 3 5.625 2.981 -7.420 1.00 0.00 N ATOM 0 H GLN A 3 4.569 5.352 -1.872 1.00 0.00 H new ATOM 0 HA GLN A 3 5.976 6.840 -3.976 1.00 0.00 H new ATOM 0 HB2 GLN A 3 6.528 4.583 -4.050 1.00 0.00 H new ATOM 0 HB3 GLN A 3 4.937 4.058 -3.537 1.00 0.00 H new ATOM 0 HG2 GLN A 3 4.089 4.057 -5.654 1.00 0.00 H new ATOM 0 HG3 GLN A 3 5.022 5.453 -6.154 1.00 0.00 H new ATOM 0 HE21 GLN A 3 4.669 3.136 -7.741 1.00 0.00 H new ATOM 0 HE22 GLN A 3 6.242 2.355 -7.938 1.00 0.00 H new ATOM 51 N LYS A 4 2.875 5.868 -4.516 1.00 0.00 N ATOM 52 CA LYS A 4 1.615 6.273 -5.130 1.00 0.00 C ATOM 53 C LYS A 4 0.635 5.107 -5.220 1.00 0.00 C ATOM 54 O LYS A 4 0.194 4.731 -6.307 1.00 0.00 O ATOM 55 CB LYS A 4 1.856 6.875 -6.517 1.00 0.00 C ATOM 56 CG LYS A 4 1.049 8.138 -6.777 1.00 0.00 C ATOM 57 CD LYS A 4 1.617 9.331 -6.022 1.00 0.00 C ATOM 58 CE LYS A 4 1.175 9.337 -4.566 1.00 0.00 C ATOM 59 NZ LYS A 4 0.958 10.719 -4.056 1.00 0.00 N ATOM 0 H LYS A 4 2.909 4.892 -4.221 1.00 0.00 H new ATOM 0 HA LYS A 4 1.170 7.035 -4.491 1.00 0.00 H new ATOM 0 HB2 LYS A 4 2.917 7.101 -6.627 1.00 0.00 H new ATOM 0 HB3 LYS A 4 1.608 6.132 -7.275 1.00 0.00 H new ATOM 0 HG2 LYS A 4 1.042 8.353 -7.846 1.00 0.00 H new ATOM 0 HG3 LYS A 4 0.013 7.977 -6.478 1.00 0.00 H new ATOM 0 HD2 LYS A 4 2.706 9.309 -6.072 1.00 0.00 H new ATOM 0 HD3 LYS A 4 1.295 10.254 -6.504 1.00 0.00 H new ATOM 0 HE2 LYS A 4 0.253 8.764 -4.464 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.929 8.839 -3.956 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 0.658 10.679 -3.061 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 1.844 11.259 -4.129 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 0.220 11.186 -4.621 1.00 0.00 H new ATOM 73 N TRP A 5 0.280 4.559 -4.064 1.00 0.00 N ATOM 74 CA TRP A 5 -0.671 3.453 -3.996 1.00 0.00 C ATOM 75 C TRP A 5 -0.203 2.242 -4.802 1.00 0.00 C ATOM 76 O TRP A 5 0.532 2.369 -5.781 1.00 0.00 O ATOM 77 CB TRP A 5 -2.038 3.916 -4.503 1.00 0.00 C ATOM 78 CG TRP A 5 -3.192 3.409 -3.693 1.00 0.00 C ATOM 79 CD1 TRP A 5 -3.621 2.117 -3.592 1.00 0.00 C ATOM 80 CD2 TRP A 5 -4.072 4.189 -2.877 1.00 0.00 C ATOM 81 NE1 TRP A 5 -4.713 2.046 -2.761 1.00 0.00 N ATOM 82 CE2 TRP A 5 -5.009 3.306 -2.309 1.00 0.00 C ATOM 83 CE3 TRP A 5 -4.158 5.550 -2.568 1.00 0.00 C ATOM 84 CZ2 TRP A 5 -6.019 3.739 -1.452 1.00 0.00 C ATOM 85 CZ3 TRP A 5 -5.160 5.979 -1.718 1.00 0.00 C ATOM 86 CH2 TRP A 5 -6.078 5.076 -1.168 1.00 0.00 C ATOM 0 H TRP A 5 0.637 4.863 -3.158 1.00 0.00 H new ATOM 0 HA TRP A 5 -0.745 3.145 -2.953 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -2.062 5.006 -4.508 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -2.161 3.589 -5.536 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -3.168 1.274 -4.092 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -5.221 1.195 -2.520 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -3.454 6.254 -2.986 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -6.729 3.045 -1.028 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -5.236 7.028 -1.474 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -6.849 5.443 -0.506 1.00 0.00 H new ATOM 97 N MET A 6 -0.658 1.068 -4.377 1.00 0.00 N ATOM 98 CA MET A 6 -0.330 -0.197 -5.032 1.00 0.00 C ATOM 99 C MET A 6 1.160 -0.351 -5.329 1.00 0.00 C ATOM 100 O MET A 6 1.546 -1.174 -6.159 1.00 0.00 O ATOM 101 CB MET A 6 -1.134 -0.344 -6.326 1.00 0.00 C ATOM 102 CG MET A 6 -2.628 -0.143 -6.138 1.00 0.00 C ATOM 103 SD MET A 6 -3.593 -0.789 -7.519 1.00 0.00 S ATOM 104 CE MET A 6 -3.919 0.714 -8.436 1.00 0.00 C ATOM 0 H MET A 6 -1.267 0.965 -3.565 1.00 0.00 H new ATOM 0 HA MET A 6 -0.597 -0.988 -4.332 1.00 0.00 H new ATOM 0 HB2 MET A 6 -0.767 0.378 -7.056 1.00 0.00 H new ATOM 0 HB3 MET A 6 -0.959 -1.336 -6.743 1.00 0.00 H new ATOM 0 HG2 MET A 6 -2.944 -0.634 -5.217 1.00 0.00 H new ATOM 0 HG3 MET A 6 -2.836 0.920 -6.020 1.00 0.00 H new ATOM 0 HE1 MET A 6 -4.509 0.479 -9.322 1.00 0.00 H new ATOM 0 HE2 MET A 6 -4.472 1.412 -7.807 1.00 0.00 H new ATOM 0 HE3 MET A 6 -2.975 1.168 -8.738 1.00 0.00 H new ATOM 114 N TRP A 7 2.002 0.407 -4.637 1.00 0.00 N ATOM 115 CA TRP A 7 3.439 0.298 -4.831 1.00 0.00 C ATOM 116 C TRP A 7 3.921 -0.993 -4.166 1.00 0.00 C ATOM 117 O TRP A 7 3.307 -1.453 -3.210 1.00 0.00 O ATOM 118 CB TRP A 7 4.142 1.538 -4.250 1.00 0.00 C ATOM 119 CG TRP A 7 5.358 1.232 -3.431 1.00 0.00 C ATOM 120 CD1 TRP A 7 5.486 1.354 -2.079 1.00 0.00 C ATOM 121 CD2 TRP A 7 6.612 0.751 -3.915 1.00 0.00 C ATOM 122 NE1 TRP A 7 6.748 0.972 -1.690 1.00 0.00 N ATOM 123 CE2 TRP A 7 7.457 0.597 -2.801 1.00 0.00 C ATOM 124 CE3 TRP A 7 7.101 0.433 -5.184 1.00 0.00 C ATOM 125 CZ2 TRP A 7 8.765 0.136 -2.920 1.00 0.00 C ATOM 126 CZ3 TRP A 7 8.397 -0.026 -5.300 1.00 0.00 C ATOM 127 CH2 TRP A 7 9.214 -0.170 -4.175 1.00 0.00 C ATOM 0 H TRP A 7 1.716 1.097 -3.943 1.00 0.00 H new ATOM 0 HA TRP A 7 3.682 0.257 -5.893 1.00 0.00 H new ATOM 0 HB2 TRP A 7 4.427 2.197 -5.070 1.00 0.00 H new ATOM 0 HB3 TRP A 7 3.432 2.088 -3.632 1.00 0.00 H new ATOM 0 HD1 TRP A 7 4.710 1.700 -1.412 1.00 0.00 H new ATOM 0 HE1 TRP A 7 7.099 0.968 -0.732 1.00 0.00 H new ATOM 0 HE3 TRP A 7 6.476 0.544 -6.058 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 9.401 0.024 -2.054 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 8.786 -0.278 -6.275 1.00 0.00 H new ATOM 0 HH2 TRP A 7 10.224 -0.532 -4.300 1.00 0.00 H new ATOM 138 N THR A 8 4.990 -1.597 -4.677 1.00 0.00 N ATOM 139 CA THR A 8 5.487 -2.849 -4.106 1.00 0.00 C ATOM 140 C THR A 8 5.754 -2.733 -2.607 1.00 0.00 C ATOM 141 O THR A 8 6.201 -1.697 -2.116 1.00 0.00 O ATOM 142 CB THR A 8 6.737 -3.340 -4.844 1.00 0.00 C ATOM 143 OG1 THR A 8 6.782 -4.757 -4.853 1.00 0.00 O ATOM 144 CG2 THR A 8 8.045 -2.852 -4.259 1.00 0.00 C ATOM 0 H THR A 8 5.523 -1.248 -5.473 1.00 0.00 H new ATOM 0 HA THR A 8 4.698 -3.590 -4.239 1.00 0.00 H new ATOM 0 HB THR A 8 6.644 -2.925 -5.847 1.00 0.00 H new ATOM 0 HG1 THR A 8 7.585 -5.056 -5.329 1.00 0.00 H new ATOM 0 HG21 THR A 8 8.875 -3.248 -4.844 1.00 0.00 H new ATOM 0 HG22 THR A 8 8.071 -1.763 -4.284 1.00 0.00 H new ATOM 0 HG23 THR A 8 8.132 -3.194 -3.228 1.00 0.00 H new ATOM 152 N CYS A 9 5.477 -3.817 -1.895 1.00 0.00 N ATOM 153 CA CYS A 9 5.686 -3.872 -0.445 1.00 0.00 C ATOM 154 C CYS A 9 7.001 -4.582 -0.127 1.00 0.00 C ATOM 155 O CYS A 9 7.416 -5.482 -0.856 1.00 0.00 O ATOM 156 CB CYS A 9 4.510 -4.591 0.235 1.00 0.00 C ATOM 157 SG CYS A 9 4.815 -5.097 1.965 1.00 0.00 S ATOM 0 H CYS A 9 5.105 -4.678 -2.296 1.00 0.00 H new ATOM 0 HA CYS A 9 5.740 -2.854 -0.060 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.639 -3.935 0.211 1.00 0.00 H new ATOM 0 HB3 CYS A 9 4.258 -5.477 -0.348 1.00 0.00 H new ATOM 162 N ASP A 10 7.657 -4.175 0.959 1.00 0.00 N ATOM 163 CA ASP A 10 8.926 -4.788 1.344 1.00 0.00 C ATOM 164 C ASP A 10 9.193 -4.617 2.837 1.00 0.00 C ATOM 165 O ASP A 10 8.288 -4.284 3.604 1.00 0.00 O ATOM 166 CB ASP A 10 10.072 -4.182 0.532 1.00 0.00 C ATOM 167 CG ASP A 10 11.083 -5.222 0.092 1.00 0.00 C ATOM 168 OD1 ASP A 10 11.300 -6.195 0.845 1.00 0.00 O ATOM 169 OD2 ASP A 10 11.658 -5.065 -1.005 1.00 0.00 O ATOM 0 H ASP A 10 7.335 -3.433 1.580 1.00 0.00 H new ATOM 0 HA ASP A 10 8.862 -5.855 1.133 1.00 0.00 H new ATOM 0 HB2 ASP A 10 9.666 -3.680 -0.346 1.00 0.00 H new ATOM 0 HB3 ASP A 10 10.574 -3.421 1.130 1.00 0.00 H new ATOM 174 N GLU A 11 10.443 -4.839 3.245 1.00 0.00 N ATOM 175 CA GLU A 11 10.826 -4.702 4.647 1.00 0.00 C ATOM 176 C GLU A 11 10.339 -3.369 5.200 1.00 0.00 C ATOM 177 O GLU A 11 9.745 -3.307 6.275 1.00 0.00 O ATOM 178 CB GLU A 11 12.345 -4.809 4.799 1.00 0.00 C ATOM 179 CG GLU A 11 12.907 -6.149 4.352 1.00 0.00 C ATOM 180 CD GLU A 11 13.374 -6.134 2.910 1.00 0.00 C ATOM 181 OE1 GLU A 11 13.954 -5.113 2.485 1.00 0.00 O ATOM 182 OE2 GLU A 11 13.161 -7.143 2.206 1.00 0.00 O ATOM 0 H GLU A 11 11.205 -5.114 2.625 1.00 0.00 H new ATOM 0 HA GLU A 11 10.360 -5.509 5.212 1.00 0.00 H new ATOM 0 HB2 GLU A 11 12.817 -4.015 4.220 1.00 0.00 H new ATOM 0 HB3 GLU A 11 12.610 -4.643 5.843 1.00 0.00 H new ATOM 0 HG2 GLU A 11 13.742 -6.422 4.997 1.00 0.00 H new ATOM 0 HG3 GLU A 11 12.144 -6.918 4.475 1.00 0.00 H new ATOM 189 N GLU A 12 10.578 -2.306 4.440 1.00 0.00 N ATOM 190 CA GLU A 12 10.144 -0.974 4.834 1.00 0.00 C ATOM 191 C GLU A 12 9.319 -0.344 3.719 1.00 0.00 C ATOM 192 O GLU A 12 9.863 0.178 2.746 1.00 0.00 O ATOM 193 CB GLU A 12 11.351 -0.092 5.158 1.00 0.00 C ATOM 194 CG GLU A 12 12.474 -0.201 4.139 1.00 0.00 C ATOM 195 CD GLU A 12 13.519 0.886 4.305 1.00 0.00 C ATOM 196 OE1 GLU A 12 13.260 2.029 3.873 1.00 0.00 O ATOM 197 OE2 GLU A 12 14.594 0.595 4.867 1.00 0.00 O ATOM 0 H GLU A 12 11.070 -2.343 3.547 1.00 0.00 H new ATOM 0 HA GLU A 12 9.527 -1.059 5.728 1.00 0.00 H new ATOM 0 HB2 GLU A 12 11.026 0.947 5.219 1.00 0.00 H new ATOM 0 HB3 GLU A 12 11.736 -0.364 6.141 1.00 0.00 H new ATOM 0 HG2 GLU A 12 12.951 -1.176 4.233 1.00 0.00 H new ATOM 0 HG3 GLU A 12 12.055 -0.147 3.134 1.00 0.00 H new ATOM 204 N ARG A 13 8.002 -0.413 3.863 1.00 0.00 N ATOM 205 CA ARG A 13 7.090 0.129 2.872 1.00 0.00 C ATOM 206 C ARG A 13 7.023 1.654 2.934 1.00 0.00 C ATOM 207 O ARG A 13 6.317 2.221 3.769 1.00 0.00 O ATOM 208 CB ARG A 13 5.697 -0.464 3.084 1.00 0.00 C ATOM 209 CG ARG A 13 5.006 -0.835 1.792 1.00 0.00 C ATOM 210 CD ARG A 13 3.490 -0.693 1.897 1.00 0.00 C ATOM 211 NE ARG A 13 2.779 -1.506 0.905 1.00 0.00 N ATOM 212 CZ ARG A 13 3.124 -1.599 -0.372 1.00 0.00 C ATOM 213 NH1 ARG A 13 4.040 -0.790 -0.888 1.00 0.00 N ATOM 214 NH2 ARG A 13 2.505 -2.471 -1.152 1.00 0.00 N ATOM 0 H ARG A 13 7.541 -0.843 4.665 1.00 0.00 H new ATOM 0 HA ARG A 13 7.464 -0.142 1.885 1.00 0.00 H new ATOM 0 HB2 ARG A 13 5.778 -1.351 3.713 1.00 0.00 H new ATOM 0 HB3 ARG A 13 5.081 0.255 3.625 1.00 0.00 H new ATOM 0 HG2 ARG A 13 5.375 -0.199 0.987 1.00 0.00 H new ATOM 0 HG3 ARG A 13 5.257 -1.862 1.528 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.170 -0.984 2.897 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.217 0.354 1.767 1.00 0.00 H new ATOM 0 HE ARG A 13 1.965 -2.035 1.218 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.488 -0.086 -0.301 1.00 0.00 H new ATOM 0 HH12 ARG A 13 4.297 -0.872 -1.872 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.769 -3.065 -0.770 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.764 -2.549 -2.135 1.00 0.00 H new ATOM 228 N LYS A 14 7.744 2.313 2.029 1.00 0.00 N ATOM 229 CA LYS A 14 7.743 3.773 1.965 1.00 0.00 C ATOM 230 C LYS A 14 6.330 4.285 1.707 1.00 0.00 C ATOM 231 O LYS A 14 5.994 5.417 2.046 1.00 0.00 O ATOM 232 CB LYS A 14 8.685 4.258 0.862 1.00 0.00 C ATOM 233 CG LYS A 14 10.157 4.095 1.202 1.00 0.00 C ATOM 234 CD LYS A 14 10.603 2.650 1.060 1.00 0.00 C ATOM 235 CE LYS A 14 12.032 2.555 0.554 1.00 0.00 C ATOM 236 NZ LYS A 14 12.096 2.562 -0.934 1.00 0.00 N ATOM 0 H LYS A 14 8.335 1.860 1.332 1.00 0.00 H new ATOM 0 HA LYS A 14 8.093 4.164 2.921 1.00 0.00 H new ATOM 0 HB2 LYS A 14 8.470 3.709 -0.055 1.00 0.00 H new ATOM 0 HB3 LYS A 14 8.482 5.310 0.659 1.00 0.00 H new ATOM 0 HG2 LYS A 14 10.755 4.728 0.547 1.00 0.00 H new ATOM 0 HG3 LYS A 14 10.336 4.434 2.222 1.00 0.00 H new ATOM 0 HD2 LYS A 14 10.523 2.147 2.024 1.00 0.00 H new ATOM 0 HD3 LYS A 14 9.937 2.129 0.372 1.00 0.00 H new ATOM 0 HE2 LYS A 14 12.612 3.390 0.946 1.00 0.00 H new ATOM 0 HE3 LYS A 14 12.491 1.642 0.933 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 13.088 2.496 -1.239 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 11.564 1.751 -1.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 11.681 3.445 -1.295 1.00 0.00 H new ATOM 250 N CYS A 15 5.513 3.418 1.109 1.00 0.00 N ATOM 251 CA CYS A 15 4.118 3.718 0.786 1.00 0.00 C ATOM 252 C CYS A 15 3.452 4.580 1.858 1.00 0.00 C ATOM 253 O CYS A 15 3.923 4.655 2.993 1.00 0.00 O ATOM 254 CB CYS A 15 3.357 2.403 0.655 1.00 0.00 C ATOM 255 SG CYS A 15 2.181 2.308 -0.728 1.00 0.00 S ATOM 0 H CYS A 15 5.803 2.480 0.833 1.00 0.00 H new ATOM 0 HA CYS A 15 4.097 4.280 -0.148 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.080 1.595 0.549 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.814 2.225 1.583 1.00 0.00 H new ATOM 260 N CYS A 16 2.345 5.218 1.493 1.00 0.00 N ATOM 261 CA CYS A 16 1.610 6.062 2.426 1.00 0.00 C ATOM 262 C CYS A 16 1.118 5.244 3.618 1.00 0.00 C ATOM 263 O CYS A 16 0.951 4.028 3.522 1.00 0.00 O ATOM 264 CB CYS A 16 0.429 6.731 1.719 1.00 0.00 C ATOM 265 SG CYS A 16 0.890 8.185 0.720 1.00 0.00 S ATOM 0 H CYS A 16 1.938 5.166 0.559 1.00 0.00 H new ATOM 0 HA CYS A 16 2.283 6.836 2.794 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.057 5.999 1.074 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.304 7.034 2.466 1.00 0.00 H new ATOM 270 N GLU A 17 0.897 5.916 4.743 1.00 0.00 N ATOM 271 CA GLU A 17 0.438 5.251 5.958 1.00 0.00 C ATOM 272 C GLU A 17 -0.998 4.743 5.821 1.00 0.00 C ATOM 273 O GLU A 17 -1.472 3.979 6.663 1.00 0.00 O ATOM 274 CB GLU A 17 0.537 6.205 7.150 1.00 0.00 C ATOM 275 CG GLU A 17 0.213 5.549 8.482 1.00 0.00 C ATOM 276 CD GLU A 17 1.136 6.003 9.595 1.00 0.00 C ATOM 277 OE1 GLU A 17 1.387 7.222 9.698 1.00 0.00 O ATOM 278 OE2 GLU A 17 1.608 5.140 10.365 1.00 0.00 O ATOM 0 H GLU A 17 1.029 6.923 4.839 1.00 0.00 H new ATOM 0 HA GLU A 17 1.084 4.389 6.123 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.545 6.616 7.193 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.143 7.042 6.992 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.818 5.777 8.754 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.283 4.466 8.376 1.00 0.00 H new ATOM 285 N GLY A 18 -1.690 5.168 4.768 1.00 0.00 N ATOM 286 CA GLY A 18 -3.062 4.738 4.565 1.00 0.00 C ATOM 287 C GLY A 18 -3.186 3.617 3.551 1.00 0.00 C ATOM 288 O GLY A 18 -4.076 3.639 2.700 1.00 0.00 O ATOM 0 H GLY A 18 -1.327 5.800 4.054 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.478 4.408 5.517 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.659 5.588 4.234 1.00 0.00 H new ATOM 292 N LEU A 19 -2.292 2.635 3.636 1.00 0.00 N ATOM 293 CA LEU A 19 -2.310 1.506 2.713 1.00 0.00 C ATOM 294 C LEU A 19 -1.843 0.224 3.402 1.00 0.00 C ATOM 295 O LEU A 19 -1.215 0.270 4.460 1.00 0.00 O ATOM 296 CB LEU A 19 -1.426 1.805 1.500 1.00 0.00 C ATOM 297 CG LEU A 19 -1.824 3.045 0.698 1.00 0.00 C ATOM 298 CD1 LEU A 19 -0.655 3.545 -0.135 1.00 0.00 C ATOM 299 CD2 LEU A 19 -3.019 2.742 -0.190 1.00 0.00 C ATOM 0 H LEU A 19 -1.548 2.599 4.333 1.00 0.00 H new ATOM 0 HA LEU A 19 -3.337 1.356 2.379 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.398 1.926 1.840 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -1.443 0.941 0.836 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.104 3.831 1.400 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.960 4.427 -0.697 1.00 0.00 H new ATOM 0 HD12 LEU A 19 0.176 3.803 0.522 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.341 2.764 -0.828 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -3.289 3.635 -0.754 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.764 1.939 -0.882 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -3.863 2.434 0.428 1.00 0.00 H new ATOM 311 N VAL A 20 -2.157 -0.919 2.795 1.00 0.00 N ATOM 312 CA VAL A 20 -1.774 -2.216 3.350 1.00 0.00 C ATOM 313 C VAL A 20 -0.535 -2.773 2.652 1.00 0.00 C ATOM 314 O VAL A 20 -0.199 -2.357 1.542 1.00 0.00 O ATOM 315 CB VAL A 20 -2.919 -3.239 3.229 1.00 0.00 C ATOM 316 CG1 VAL A 20 -2.593 -4.505 4.006 1.00 0.00 C ATOM 317 CG2 VAL A 20 -4.229 -2.634 3.710 1.00 0.00 C ATOM 0 H VAL A 20 -2.676 -0.973 1.918 1.00 0.00 H new ATOM 0 HA VAL A 20 -1.550 -2.053 4.404 1.00 0.00 H new ATOM 0 HB VAL A 20 -3.031 -3.505 2.178 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -3.415 -5.214 3.907 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -1.680 -4.950 3.610 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -2.450 -4.259 5.058 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -5.026 -3.371 3.617 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -4.131 -2.336 4.754 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -4.470 -1.760 3.104 1.00 0.00 H new ATOM 327 N CYS A 21 0.145 -3.712 3.310 1.00 0.00 N ATOM 328 CA CYS A 21 1.350 -4.316 2.749 1.00 0.00 C ATOM 329 C CYS A 21 1.114 -5.762 2.323 1.00 0.00 C ATOM 330 O CYS A 21 1.097 -6.674 3.149 1.00 0.00 O ATOM 331 CB CYS A 21 2.499 -4.255 3.757 1.00 0.00 C ATOM 332 SG CYS A 21 4.048 -3.578 3.076 1.00 0.00 S ATOM 0 H CYS A 21 -0.118 -4.069 4.229 1.00 0.00 H new ATOM 0 HA CYS A 21 1.616 -3.742 1.861 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.191 -3.646 4.607 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.689 -5.259 4.137 1.00 0.00 H new ATOM 337 N ARG A 22 0.952 -5.959 1.020 1.00 0.00 N ATOM 338 CA ARG A 22 0.738 -7.284 0.454 1.00 0.00 C ATOM 339 C ARG A 22 0.830 -7.211 -1.063 1.00 0.00 C ATOM 340 O ARG A 22 -0.124 -6.810 -1.729 1.00 0.00 O ATOM 341 CB ARG A 22 -0.627 -7.833 0.875 1.00 0.00 C ATOM 342 CG ARG A 22 -0.593 -8.611 2.180 1.00 0.00 C ATOM 343 CD ARG A 22 -1.565 -9.779 2.158 1.00 0.00 C ATOM 344 NE ARG A 22 -2.952 -9.341 2.309 1.00 0.00 N ATOM 345 CZ ARG A 22 -3.493 -8.983 3.470 1.00 0.00 C ATOM 346 NH1 ARG A 22 -2.771 -9.009 4.584 1.00 0.00 N ATOM 347 NH2 ARG A 22 -4.762 -8.598 3.519 1.00 0.00 N ATOM 0 H ARG A 22 0.965 -5.208 0.330 1.00 0.00 H new ATOM 0 HA ARG A 22 1.508 -7.958 0.829 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.328 -7.004 0.974 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.008 -8.480 0.085 1.00 0.00 H new ATOM 0 HG2 ARG A 22 0.417 -8.980 2.358 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -0.840 -7.946 3.008 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.457 -10.323 1.220 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.315 -10.474 2.960 1.00 0.00 H new ATOM 0 HE ARG A 22 -3.539 -9.308 1.475 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -1.795 -9.305 4.553 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -3.192 -8.733 5.471 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -5.322 -8.577 2.667 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -5.178 -8.323 4.409 1.00 0.00 H new ATOM 361 N LEU A 23 1.989 -7.581 -1.604 1.00 0.00 N ATOM 362 CA LEU A 23 2.210 -7.532 -3.047 1.00 0.00 C ATOM 363 C LEU A 23 2.275 -6.082 -3.519 1.00 0.00 C ATOM 364 O LEU A 23 3.298 -5.628 -4.033 1.00 0.00 O ATOM 365 CB LEU A 23 1.101 -8.281 -3.791 1.00 0.00 C ATOM 366 CG LEU A 23 0.750 -9.655 -3.218 1.00 0.00 C ATOM 367 CD1 LEU A 23 -0.322 -10.327 -4.062 1.00 0.00 C ATOM 368 CD2 LEU A 23 1.992 -10.530 -3.136 1.00 0.00 C ATOM 0 H LEU A 23 2.788 -7.917 -1.066 1.00 0.00 H new ATOM 0 HA LEU A 23 3.160 -8.019 -3.267 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.203 -7.664 -3.790 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.402 -8.404 -4.831 1.00 0.00 H new ATOM 0 HG LEU A 23 0.358 -9.518 -2.210 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -0.559 -11.303 -3.639 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -1.219 -9.708 -4.071 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.043 -10.452 -5.082 1.00 0.00 H new ATOM 0 HD21 LEU A 23 1.724 -11.504 -2.726 1.00 0.00 H new ATOM 0 HD22 LEU A 23 2.413 -10.659 -4.133 1.00 0.00 H new ATOM 0 HD23 LEU A 23 2.730 -10.055 -2.490 1.00 0.00 H new ATOM 380 N TRP A 24 1.177 -5.358 -3.325 1.00 0.00 N ATOM 381 CA TRP A 24 1.096 -3.955 -3.707 1.00 0.00 C ATOM 382 C TRP A 24 0.154 -3.211 -2.764 1.00 0.00 C ATOM 383 O TRP A 24 -0.769 -3.805 -2.206 1.00 0.00 O ATOM 384 CB TRP A 24 0.609 -3.820 -5.152 1.00 0.00 C ATOM 385 CG TRP A 24 -0.537 -4.728 -5.483 1.00 0.00 C ATOM 386 CD1 TRP A 24 -1.786 -4.703 -4.935 1.00 0.00 C ATOM 387 CD2 TRP A 24 -0.537 -5.794 -6.438 1.00 0.00 C ATOM 388 NE1 TRP A 24 -2.564 -5.690 -5.490 1.00 0.00 N ATOM 389 CE2 TRP A 24 -1.820 -6.374 -6.416 1.00 0.00 C ATOM 390 CE3 TRP A 24 0.423 -6.315 -7.311 1.00 0.00 C ATOM 391 CZ2 TRP A 24 -2.165 -7.448 -7.233 1.00 0.00 C ATOM 392 CZ3 TRP A 24 0.079 -7.381 -8.120 1.00 0.00 C ATOM 393 CH2 TRP A 24 -1.206 -7.938 -8.077 1.00 0.00 C ATOM 0 H TRP A 24 0.325 -5.725 -2.902 1.00 0.00 H new ATOM 0 HA TRP A 24 2.091 -3.516 -3.635 1.00 0.00 H new ATOM 0 HB2 TRP A 24 0.308 -2.788 -5.331 1.00 0.00 H new ATOM 0 HB3 TRP A 24 1.437 -4.032 -5.828 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -2.115 -4.009 -4.176 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -3.537 -5.882 -5.252 1.00 0.00 H new ATOM 0 HE3 TRP A 24 1.416 -5.892 -7.352 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -3.155 -7.879 -7.201 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 0.813 -7.792 -8.797 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -1.444 -8.770 -8.723 1.00 0.00 H new ATOM 404 N CYS A 25 0.391 -1.917 -2.577 1.00 0.00 N ATOM 405 CA CYS A 25 -0.442 -1.113 -1.687 1.00 0.00 C ATOM 406 C CYS A 25 -1.909 -1.174 -2.102 1.00 0.00 C ATOM 407 O CYS A 25 -2.328 -0.508 -3.048 1.00 0.00 O ATOM 408 CB CYS A 25 0.043 0.339 -1.660 1.00 0.00 C ATOM 409 SG CYS A 25 1.000 0.756 -0.170 1.00 0.00 S ATOM 0 H CYS A 25 1.149 -1.404 -3.027 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.356 -1.529 -0.683 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.657 0.525 -2.541 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.819 1.003 -1.726 1.00 0.00 H new ATOM 414 N LYS A 26 -2.684 -1.979 -1.382 1.00 0.00 N ATOM 415 CA LYS A 26 -4.105 -2.133 -1.670 1.00 0.00 C ATOM 416 C LYS A 26 -4.946 -1.249 -0.754 1.00 0.00 C ATOM 417 O LYS A 26 -4.682 -1.149 0.444 1.00 0.00 O ATOM 418 CB LYS A 26 -4.524 -3.595 -1.509 1.00 0.00 C ATOM 419 CG LYS A 26 -3.943 -4.514 -2.571 1.00 0.00 C ATOM 420 CD LYS A 26 -4.548 -5.907 -2.493 1.00 0.00 C ATOM 421 CE LYS A 26 -6.050 -5.876 -2.721 1.00 0.00 C ATOM 422 NZ LYS A 26 -6.615 -7.243 -2.890 1.00 0.00 N ATOM 0 H LYS A 26 -2.351 -2.535 -0.594 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.276 -1.824 -2.701 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -4.213 -3.947 -0.526 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.612 -3.658 -1.541 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.126 -4.091 -3.559 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -2.862 -4.578 -2.447 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -4.079 -6.550 -3.238 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -4.336 -6.343 -1.517 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.535 -5.385 -1.878 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.270 -5.280 -3.607 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -7.642 -7.178 -3.043 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -6.171 -7.703 -3.710 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -6.428 -7.804 -2.035 1.00 0.00 H new ATOM 436 N ARG A 27 -5.961 -0.610 -1.327 1.00 0.00 N ATOM 437 CA ARG A 27 -6.842 0.266 -0.564 1.00 0.00 C ATOM 438 C ARG A 27 -7.533 -0.502 0.558 1.00 0.00 C ATOM 439 O ARG A 27 -7.342 -1.708 0.708 1.00 0.00 O ATOM 440 CB ARG A 27 -7.889 0.897 -1.485 1.00 0.00 C ATOM 441 CG ARG A 27 -8.769 -0.120 -2.193 1.00 0.00 C ATOM 442 CD ARG A 27 -8.256 -0.423 -3.591 1.00 0.00 C ATOM 443 NE ARG A 27 -9.342 -0.728 -4.520 1.00 0.00 N ATOM 444 CZ ARG A 27 -10.273 0.149 -4.885 1.00 0.00 C ATOM 445 NH1 ARG A 27 -10.253 1.387 -4.406 1.00 0.00 N ATOM 446 NH2 ARG A 27 -11.226 -0.210 -5.735 1.00 0.00 N ATOM 0 H ARG A 27 -6.194 -0.683 -2.317 1.00 0.00 H new ATOM 0 HA ARG A 27 -6.235 1.055 -0.120 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -8.520 1.566 -0.899 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -7.383 1.509 -2.231 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -8.805 -1.040 -1.610 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -9.789 0.259 -2.253 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -7.691 0.432 -3.963 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -7.567 -1.267 -3.549 1.00 0.00 H new ATOM 0 HE ARG A 27 -9.389 -1.669 -4.912 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -9.521 1.670 -3.754 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -10.970 2.055 -4.690 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -11.245 -1.159 -6.109 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -11.940 0.463 -6.015 1.00 0.00 H new