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= -1.88 K(o=-1.9,f=0.52) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 MET CE :methyl 169:sc= -0.0744 (180deg=-0.325) USER MOD Single : A 8 THR OG1 : rot 74:sc= 0.721 USER MOD Single : A 14 LYS NZ :NH3+ 170:sc=-0.000376 (180deg=-0.124) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 24 N CYS A 2 6.194 7.500 1.024 1.00 0.00 N ATOM 25 CA CYS A 2 5.038 7.316 0.148 1.00 0.00 C ATOM 26 C CYS A 2 5.461 7.201 -1.314 1.00 0.00 C ATOM 27 O CYS A 2 6.267 7.993 -1.803 1.00 0.00 O ATOM 28 CB CYS A 2 4.054 8.481 0.305 1.00 0.00 C ATOM 29 SG CYS A 2 2.342 8.082 -0.183 1.00 0.00 S ATOM 0 HA CYS A 2 4.550 6.387 0.442 1.00 0.00 H new ATOM 0 HB2 CYS A 2 4.057 8.807 1.345 1.00 0.00 H new ATOM 0 HB3 CYS A 2 4.404 9.322 -0.294 1.00 0.00 H new ATOM 34 N GLN A 3 4.895 6.219 -2.013 1.00 0.00 N ATOM 35 CA GLN A 3 5.196 6.013 -3.426 1.00 0.00 C ATOM 36 C GLN A 3 4.028 6.493 -4.280 1.00 0.00 C ATOM 37 O GLN A 3 4.085 7.566 -4.881 1.00 0.00 O ATOM 38 CB GLN A 3 5.489 4.536 -3.716 1.00 0.00 C ATOM 39 CG GLN A 3 6.970 4.194 -3.682 1.00 0.00 C ATOM 40 CD GLN A 3 7.618 4.273 -5.050 1.00 0.00 C ATOM 41 OE1 GLN A 3 7.953 3.252 -5.651 1.00 0.00 O ATOM 42 NE2 GLN A 3 7.800 5.490 -5.549 1.00 0.00 N ATOM 0 H GLN A 3 4.226 5.555 -1.623 1.00 0.00 H new ATOM 0 HA GLN A 3 6.086 6.591 -3.675 1.00 0.00 H new ATOM 0 HB2 GLN A 3 4.965 3.920 -2.986 1.00 0.00 H new ATOM 0 HB3 GLN A 3 5.087 4.280 -4.696 1.00 0.00 H new ATOM 0 HG2 GLN A 3 7.481 4.876 -3.002 1.00 0.00 H new ATOM 0 HG3 GLN A 3 7.098 3.189 -3.281 1.00 0.00 H new ATOM 0 HE21 GLN A 3 7.507 6.309 -5.016 1.00 0.00 H new ATOM 0 HE22 GLN A 3 8.233 5.606 -6.465 1.00 0.00 H new ATOM 51 N LYS A 4 2.960 5.699 -4.313 1.00 0.00 N ATOM 52 CA LYS A 4 1.764 6.049 -5.075 1.00 0.00 C ATOM 53 C LYS A 4 0.789 4.877 -5.141 1.00 0.00 C ATOM 54 O LYS A 4 0.366 4.461 -6.220 1.00 0.00 O ATOM 55 CB LYS A 4 2.133 6.522 -6.486 1.00 0.00 C ATOM 56 CG LYS A 4 1.804 7.986 -6.737 1.00 0.00 C ATOM 57 CD LYS A 4 0.344 8.292 -6.433 1.00 0.00 C ATOM 58 CE LYS A 4 0.163 8.838 -5.023 1.00 0.00 C ATOM 59 NZ LYS A 4 -0.381 10.223 -5.028 1.00 0.00 N ATOM 0 H LYS A 4 2.899 4.808 -3.820 1.00 0.00 H new ATOM 0 HA LYS A 4 1.270 6.870 -4.556 1.00 0.00 H new ATOM 0 HB2 LYS A 4 3.199 6.364 -6.647 1.00 0.00 H new ATOM 0 HB3 LYS A 4 1.606 5.908 -7.217 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.445 8.615 -6.119 1.00 0.00 H new ATOM 0 HG3 LYS A 4 2.020 8.235 -7.776 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -0.034 9.016 -7.155 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -0.250 7.386 -6.551 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -0.509 8.186 -4.465 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.121 8.827 -4.504 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -0.489 10.557 -4.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 0.273 10.851 -5.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -1.307 10.230 -5.500 1.00 0.00 H new ATOM 73 N TRP A 5 0.427 4.359 -3.972 1.00 0.00 N ATOM 74 CA TRP A 5 -0.508 3.242 -3.878 1.00 0.00 C ATOM 75 C TRP A 5 -0.019 2.035 -4.677 1.00 0.00 C ATOM 76 O TRP A 5 0.792 2.165 -5.593 1.00 0.00 O ATOM 77 CB TRP A 5 -1.894 3.673 -4.369 1.00 0.00 C ATOM 78 CG TRP A 5 -2.887 2.551 -4.427 1.00 0.00 C ATOM 79 CD1 TRP A 5 -3.433 1.882 -3.369 1.00 0.00 C ATOM 80 CD2 TRP A 5 -3.449 1.965 -5.607 1.00 0.00 C ATOM 81 NE1 TRP A 5 -4.301 0.917 -3.819 1.00 0.00 N ATOM 82 CE2 TRP A 5 -4.329 0.948 -5.189 1.00 0.00 C ATOM 83 CE3 TRP A 5 -3.296 2.203 -6.976 1.00 0.00 C ATOM 84 CZ2 TRP A 5 -5.050 0.171 -6.091 1.00 0.00 C ATOM 85 CZ3 TRP A 5 -4.013 1.430 -7.870 1.00 0.00 C ATOM 86 CH2 TRP A 5 -4.881 0.425 -7.425 1.00 0.00 C ATOM 0 H TRP A 5 0.769 4.696 -3.072 1.00 0.00 H new ATOM 0 HA TRP A 5 -0.573 2.946 -2.831 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -2.277 4.452 -3.710 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -1.798 4.113 -5.361 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -3.214 2.082 -2.330 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -4.838 0.281 -3.229 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -2.630 2.977 -7.329 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -5.719 -0.605 -5.750 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -3.902 1.604 -8.930 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -5.428 -0.161 -8.149 1.00 0.00 H new ATOM 97 N MET A 6 -0.531 0.859 -4.318 1.00 0.00 N ATOM 98 CA MET A 6 -0.173 -0.391 -4.987 1.00 0.00 C ATOM 99 C MET A 6 1.318 -0.463 -5.307 1.00 0.00 C ATOM 100 O MET A 6 1.717 -1.067 -6.303 1.00 0.00 O ATOM 101 CB MET A 6 -0.989 -0.556 -6.270 1.00 0.00 C ATOM 102 CG MET A 6 -1.468 -1.978 -6.508 1.00 0.00 C ATOM 103 SD MET A 6 -2.759 -2.076 -7.763 1.00 0.00 S ATOM 104 CE MET A 6 -1.957 -1.257 -9.139 1.00 0.00 C ATOM 0 H MET A 6 -1.203 0.746 -3.559 1.00 0.00 H new ATOM 0 HA MET A 6 -0.404 -1.205 -4.300 1.00 0.00 H new ATOM 0 HB2 MET A 6 -1.853 0.107 -6.229 1.00 0.00 H new ATOM 0 HB3 MET A 6 -0.384 -0.239 -7.119 1.00 0.00 H new ATOM 0 HG2 MET A 6 -0.623 -2.596 -6.813 1.00 0.00 H new ATOM 0 HG3 MET A 6 -1.844 -2.392 -5.572 1.00 0.00 H new ATOM 0 HE1 MET A 6 -2.545 -1.407 -10.045 1.00 0.00 H new ATOM 0 HE2 MET A 6 -1.877 -0.190 -8.931 1.00 0.00 H new ATOM 0 HE3 MET A 6 -0.960 -1.674 -9.280 1.00 0.00 H new ATOM 114 N TRP A 7 2.138 0.147 -4.460 1.00 0.00 N ATOM 115 CA TRP A 7 3.575 0.136 -4.661 1.00 0.00 C ATOM 116 C TRP A 7 4.183 -1.142 -4.072 1.00 0.00 C ATOM 117 O TRP A 7 3.713 -1.653 -3.056 1.00 0.00 O ATOM 118 CB TRP A 7 4.200 1.389 -4.030 1.00 0.00 C ATOM 119 CG TRP A 7 5.498 1.122 -3.342 1.00 0.00 C ATOM 120 CD1 TRP A 7 5.728 1.131 -2.002 1.00 0.00 C ATOM 121 CD2 TRP A 7 6.735 0.782 -3.966 1.00 0.00 C ATOM 122 NE1 TRP A 7 7.043 0.818 -1.752 1.00 0.00 N ATOM 123 CE2 TRP A 7 7.680 0.597 -2.944 1.00 0.00 C ATOM 124 CE3 TRP A 7 7.131 0.617 -5.291 1.00 0.00 C ATOM 125 CZ2 TRP A 7 9.001 0.250 -3.208 1.00 0.00 C ATOM 126 CZ3 TRP A 7 8.441 0.272 -5.556 1.00 0.00 C ATOM 127 CH2 TRP A 7 9.362 0.090 -4.518 1.00 0.00 C ATOM 0 H TRP A 7 1.830 0.654 -3.630 1.00 0.00 H new ATOM 0 HA TRP A 7 3.789 0.148 -5.730 1.00 0.00 H new ATOM 0 HB2 TRP A 7 4.356 2.138 -4.806 1.00 0.00 H new ATOM 0 HB3 TRP A 7 3.498 1.814 -3.313 1.00 0.00 H new ATOM 0 HD1 TRP A 7 4.988 1.351 -1.247 1.00 0.00 H new ATOM 0 HE1 TRP A 7 7.474 0.760 -0.829 1.00 0.00 H new ATOM 0 HE3 TRP A 7 6.426 0.757 -6.097 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 9.715 0.112 -2.409 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 8.760 0.141 -6.579 1.00 0.00 H new ATOM 0 HH2 TRP A 7 10.380 -0.183 -4.756 1.00 0.00 H new ATOM 138 N THR A 8 5.221 -1.655 -4.728 1.00 0.00 N ATOM 139 CA THR A 8 5.895 -2.877 -4.292 1.00 0.00 C ATOM 140 C THR A 8 6.136 -2.903 -2.781 1.00 0.00 C ATOM 141 O THR A 8 6.703 -1.969 -2.214 1.00 0.00 O ATOM 142 CB THR A 8 7.225 -3.035 -5.033 1.00 0.00 C ATOM 143 OG1 THR A 8 7.310 -2.123 -6.114 1.00 0.00 O ATOM 144 CG2 THR A 8 7.431 -4.423 -5.593 1.00 0.00 C ATOM 0 H THR A 8 5.617 -1.239 -5.571 1.00 0.00 H new ATOM 0 HA THR A 8 5.236 -3.711 -4.531 1.00 0.00 H new ATOM 0 HB THR A 8 7.996 -2.838 -4.288 1.00 0.00 H new ATOM 0 HG1 THR A 8 7.470 -1.220 -5.768 1.00 0.00 H new ATOM 0 HG21 THR A 8 8.392 -4.469 -6.106 1.00 0.00 H new ATOM 0 HG22 THR A 8 7.418 -5.149 -4.780 1.00 0.00 H new ATOM 0 HG23 THR A 8 6.632 -4.653 -6.298 1.00 0.00 H new ATOM 152 N CYS A 9 5.705 -3.990 -2.140 1.00 0.00 N ATOM 153 CA CYS A 9 5.876 -4.158 -0.697 1.00 0.00 C ATOM 154 C CYS A 9 7.180 -4.892 -0.385 1.00 0.00 C ATOM 155 O CYS A 9 7.561 -5.823 -1.094 1.00 0.00 O ATOM 156 CB CYS A 9 4.693 -4.937 -0.109 1.00 0.00 C ATOM 157 SG CYS A 9 3.507 -3.914 0.823 1.00 0.00 S ATOM 0 H CYS A 9 5.234 -4.769 -2.599 1.00 0.00 H new ATOM 0 HA CYS A 9 5.916 -3.167 -0.244 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.164 -5.437 -0.920 1.00 0.00 H new ATOM 0 HB3 CYS A 9 5.078 -5.716 0.549 1.00 0.00 H new ATOM 162 N ASP A 10 7.857 -4.473 0.682 1.00 0.00 N ATOM 163 CA ASP A 10 9.113 -5.101 1.083 1.00 0.00 C ATOM 164 C ASP A 10 9.424 -4.802 2.546 1.00 0.00 C ATOM 165 O ASP A 10 8.598 -4.234 3.260 1.00 0.00 O ATOM 166 CB ASP A 10 10.259 -4.612 0.195 1.00 0.00 C ATOM 167 CG ASP A 10 11.255 -5.710 -0.122 1.00 0.00 C ATOM 168 OD1 ASP A 10 11.305 -6.702 0.636 1.00 0.00 O ATOM 169 OD2 ASP A 10 11.984 -5.579 -1.127 1.00 0.00 O ATOM 0 H ASP A 10 7.558 -3.704 1.282 1.00 0.00 H new ATOM 0 HA ASP A 10 9.007 -6.179 0.964 1.00 0.00 H new ATOM 0 HB2 ASP A 10 9.851 -4.216 -0.735 1.00 0.00 H new ATOM 0 HB3 ASP A 10 10.775 -3.790 0.692 1.00 0.00 H new ATOM 174 N GLU A 11 10.623 -5.179 2.990 1.00 0.00 N ATOM 175 CA GLU A 11 11.035 -4.937 4.371 1.00 0.00 C ATOM 176 C GLU A 11 10.782 -3.482 4.745 1.00 0.00 C ATOM 177 O GLU A 11 10.157 -3.186 5.764 1.00 0.00 O ATOM 178 CB GLU A 11 12.515 -5.278 4.556 1.00 0.00 C ATOM 179 CG GLU A 11 12.903 -6.632 3.986 1.00 0.00 C ATOM 180 CD GLU A 11 13.606 -6.522 2.647 1.00 0.00 C ATOM 181 OE1 GLU A 11 13.251 -5.617 1.863 1.00 0.00 O ATOM 182 OE2 GLU A 11 14.511 -7.341 2.383 1.00 0.00 O ATOM 0 H GLU A 11 11.322 -5.651 2.416 1.00 0.00 H new ATOM 0 HA GLU A 11 10.447 -5.579 5.027 1.00 0.00 H new ATOM 0 HB2 GLU A 11 13.119 -4.506 4.080 1.00 0.00 H new ATOM 0 HB3 GLU A 11 12.754 -5.259 5.619 1.00 0.00 H new ATOM 0 HG2 GLU A 11 13.554 -7.146 4.693 1.00 0.00 H new ATOM 0 HG3 GLU A 11 12.008 -7.244 3.873 1.00 0.00 H new ATOM 189 N GLU A 12 11.252 -2.580 3.892 1.00 0.00 N ATOM 190 CA GLU A 12 11.064 -1.155 4.097 1.00 0.00 C ATOM 191 C GLU A 12 10.549 -0.529 2.804 1.00 0.00 C ATOM 192 O GLU A 12 11.318 -0.265 1.880 1.00 0.00 O ATOM 193 CB GLU A 12 12.386 -0.508 4.537 1.00 0.00 C ATOM 194 CG GLU A 12 12.605 0.898 3.999 1.00 0.00 C ATOM 195 CD GLU A 12 13.514 1.727 4.885 1.00 0.00 C ATOM 196 OE1 GLU A 12 13.311 1.718 6.117 1.00 0.00 O ATOM 197 OE2 GLU A 12 14.428 2.386 4.347 1.00 0.00 O ATOM 0 H GLU A 12 11.770 -2.816 3.046 1.00 0.00 H new ATOM 0 HA GLU A 12 10.331 -0.986 4.886 1.00 0.00 H new ATOM 0 HB2 GLU A 12 12.417 -0.476 5.626 1.00 0.00 H new ATOM 0 HB3 GLU A 12 13.212 -1.141 4.213 1.00 0.00 H new ATOM 0 HG2 GLU A 12 13.035 0.837 2.999 1.00 0.00 H new ATOM 0 HG3 GLU A 12 11.642 1.400 3.902 1.00 0.00 H new ATOM 204 N ARG A 13 9.240 -0.317 2.738 1.00 0.00 N ATOM 205 CA ARG A 13 8.619 0.252 1.550 1.00 0.00 C ATOM 206 C ARG A 13 8.027 1.631 1.829 1.00 0.00 C ATOM 207 O ARG A 13 7.586 1.919 2.942 1.00 0.00 O ATOM 208 CB ARG A 13 7.528 -0.699 1.037 1.00 0.00 C ATOM 209 CG ARG A 13 6.113 -0.140 1.139 1.00 0.00 C ATOM 210 CD ARG A 13 5.070 -1.211 0.879 1.00 0.00 C ATOM 211 NE ARG A 13 3.755 -0.836 1.393 1.00 0.00 N ATOM 212 CZ ARG A 13 3.482 -0.688 2.689 1.00 0.00 C ATOM 213 NH1 ARG A 13 4.424 -0.895 3.601 1.00 0.00 N ATOM 214 NH2 ARG A 13 2.262 -0.341 3.075 1.00 0.00 N ATOM 0 H ARG A 13 8.589 -0.531 3.493 1.00 0.00 H new ATOM 0 HA ARG A 13 9.389 0.374 0.788 1.00 0.00 H new ATOM 0 HB2 ARG A 13 7.736 -0.944 -0.005 1.00 0.00 H new ATOM 0 HB3 ARG A 13 7.580 -1.631 1.600 1.00 0.00 H new ATOM 0 HG2 ARG A 13 5.960 0.285 2.131 1.00 0.00 H new ATOM 0 HG3 ARG A 13 5.989 0.671 0.422 1.00 0.00 H new ATOM 0 HD2 ARG A 13 5.000 -1.395 -0.193 1.00 0.00 H new ATOM 0 HD3 ARG A 13 5.387 -2.145 1.343 1.00 0.00 H new ATOM 0 HE ARG A 13 3.003 -0.679 0.722 1.00 0.00 H new ATOM 0 HH11 ARG A 13 5.363 -1.169 3.311 1.00 0.00 H new ATOM 0 HH12 ARG A 13 4.209 -0.780 4.591 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.532 -0.187 2.380 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.054 -0.228 4.067 1.00 0.00 H new ATOM 228 N LYS A 14 7.998 2.468 0.797 1.00 0.00 N ATOM 229 CA LYS A 14 7.434 3.804 0.908 1.00 0.00 C ATOM 230 C LYS A 14 5.945 3.710 1.257 1.00 0.00 C ATOM 231 O LYS A 14 5.587 3.234 2.333 1.00 0.00 O ATOM 232 CB LYS A 14 7.642 4.565 -0.407 1.00 0.00 C ATOM 233 CG LYS A 14 9.101 4.790 -0.754 1.00 0.00 C ATOM 234 CD LYS A 14 9.768 5.697 0.260 1.00 0.00 C ATOM 235 CE LYS A 14 11.231 5.934 -0.076 1.00 0.00 C ATOM 236 NZ LYS A 14 11.393 6.694 -1.346 1.00 0.00 N ATOM 0 H LYS A 14 8.361 2.241 -0.129 1.00 0.00 H new ATOM 0 HA LYS A 14 7.940 4.350 1.705 1.00 0.00 H new ATOM 0 HB2 LYS A 14 7.166 4.012 -1.216 1.00 0.00 H new ATOM 0 HB3 LYS A 14 7.140 5.530 -0.342 1.00 0.00 H new ATOM 0 HG2 LYS A 14 9.622 3.833 -0.789 1.00 0.00 H new ATOM 0 HG3 LYS A 14 9.178 5.231 -1.748 1.00 0.00 H new ATOM 0 HD2 LYS A 14 9.243 6.652 0.295 1.00 0.00 H new ATOM 0 HD3 LYS A 14 9.690 5.253 1.253 1.00 0.00 H new ATOM 0 HE2 LYS A 14 11.706 6.482 0.738 1.00 0.00 H new ATOM 0 HE3 LYS A 14 11.744 4.976 -0.158 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 12.387 6.982 -1.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 11.117 6.092 -2.148 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 10.788 7.540 -1.324 1.00 0.00 H new ATOM 250 N CYS A 15 5.082 4.147 0.341 1.00 0.00 N ATOM 251 CA CYS A 15 3.639 4.092 0.558 1.00 0.00 C ATOM 252 C CYS A 15 3.229 4.915 1.775 1.00 0.00 C ATOM 253 O CYS A 15 3.870 4.856 2.824 1.00 0.00 O ATOM 254 CB CYS A 15 3.185 2.641 0.731 1.00 0.00 C ATOM 255 SG CYS A 15 2.412 1.923 -0.753 1.00 0.00 S ATOM 0 H CYS A 15 5.358 4.543 -0.558 1.00 0.00 H new ATOM 0 HA CYS A 15 3.153 4.519 -0.319 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.046 2.033 1.010 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.477 2.589 1.558 1.00 0.00 H new ATOM 260 N CYS A 16 2.156 5.682 1.628 1.00 0.00 N ATOM 261 CA CYS A 16 1.663 6.515 2.716 1.00 0.00 C ATOM 262 C CYS A 16 1.135 5.655 3.861 1.00 0.00 C ATOM 263 O CYS A 16 0.770 4.496 3.663 1.00 0.00 O ATOM 264 CB CYS A 16 0.571 7.457 2.208 1.00 0.00 C ATOM 265 SG CYS A 16 1.207 8.900 1.291 1.00 0.00 S ATOM 0 H CYS A 16 1.612 5.744 0.768 1.00 0.00 H new ATOM 0 HA CYS A 16 2.493 7.112 3.094 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.106 6.898 1.562 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.016 7.808 3.057 1.00 0.00 H new ATOM 270 N GLU A 17 1.109 6.228 5.060 1.00 0.00 N ATOM 271 CA GLU A 17 0.639 5.514 6.245 1.00 0.00 C ATOM 272 C GLU A 17 -0.786 4.996 6.066 1.00 0.00 C ATOM 273 O GLU A 17 -1.213 4.080 6.769 1.00 0.00 O ATOM 274 CB GLU A 17 0.709 6.424 7.472 1.00 0.00 C ATOM 275 CG GLU A 17 0.167 7.822 7.224 1.00 0.00 C ATOM 276 CD GLU A 17 -0.630 8.354 8.399 1.00 0.00 C ATOM 277 OE1 GLU A 17 -0.204 8.137 9.553 1.00 0.00 O ATOM 278 OE2 GLU A 17 -1.681 8.988 8.166 1.00 0.00 O ATOM 0 H GLU A 17 1.408 7.187 5.238 1.00 0.00 H new ATOM 0 HA GLU A 17 1.293 4.654 6.390 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.149 5.965 8.287 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.746 6.498 7.800 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.996 8.498 7.016 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.465 7.811 6.336 1.00 0.00 H new ATOM 285 N GLY A 18 -1.521 5.587 5.131 1.00 0.00 N ATOM 286 CA GLY A 18 -2.890 5.167 4.892 1.00 0.00 C ATOM 287 C GLY A 18 -2.998 4.064 3.856 1.00 0.00 C ATOM 288 O GLY A 18 -3.834 4.132 2.955 1.00 0.00 O ATOM 0 H GLY A 18 -1.195 6.348 4.535 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.328 4.822 5.829 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.476 6.025 4.563 1.00 0.00 H new ATOM 292 N LEU A 19 -2.153 3.044 3.982 1.00 0.00 N ATOM 293 CA LEU A 19 -2.165 1.923 3.045 1.00 0.00 C ATOM 294 C LEU A 19 -1.603 0.660 3.693 1.00 0.00 C ATOM 295 O LEU A 19 -0.601 0.710 4.406 1.00 0.00 O ATOM 296 CB LEU A 19 -1.349 2.260 1.794 1.00 0.00 C ATOM 297 CG LEU A 19 -1.832 3.474 0.996 1.00 0.00 C ATOM 298 CD1 LEU A 19 -0.776 3.901 -0.011 1.00 0.00 C ATOM 299 CD2 LEU A 19 -3.145 3.163 0.294 1.00 0.00 C ATOM 0 H LEU A 19 -1.454 2.970 4.721 1.00 0.00 H new ATOM 0 HA LEU A 19 -3.202 1.741 2.761 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.315 2.432 2.092 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -1.351 1.391 1.136 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.001 4.298 1.689 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -1.135 4.765 -0.570 1.00 0.00 H new ATOM 0 HD12 LEU A 19 0.142 4.164 0.514 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.577 3.080 -0.700 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -3.473 4.037 -0.268 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -3.003 2.325 -0.388 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -3.901 2.903 1.035 1.00 0.00 H new ATOM 311 N VAL A 20 -2.247 -0.473 3.429 1.00 0.00 N ATOM 312 CA VAL A 20 -1.803 -1.752 3.974 1.00 0.00 C ATOM 313 C VAL A 20 -0.680 -2.331 3.119 1.00 0.00 C ATOM 314 O VAL A 20 -0.506 -1.936 1.967 1.00 0.00 O ATOM 315 CB VAL A 20 -2.964 -2.765 4.050 1.00 0.00 C ATOM 316 CG1 VAL A 20 -3.527 -3.042 2.664 1.00 0.00 C ATOM 317 CG2 VAL A 20 -2.508 -4.055 4.716 1.00 0.00 C ATOM 0 H VAL A 20 -3.078 -0.532 2.841 1.00 0.00 H new ATOM 0 HA VAL A 20 -1.437 -1.569 4.984 1.00 0.00 H new ATOM 0 HB VAL A 20 -3.758 -2.331 4.658 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -4.345 -3.759 2.740 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -3.898 -2.114 2.230 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -2.743 -3.452 2.028 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -3.341 -4.756 4.760 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -1.694 -4.494 4.139 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -2.161 -3.840 5.727 1.00 0.00 H new ATOM 327 N CYS A 21 0.089 -3.261 3.682 1.00 0.00 N ATOM 328 CA CYS A 21 1.193 -3.865 2.945 1.00 0.00 C ATOM 329 C CYS A 21 0.954 -5.345 2.667 1.00 0.00 C ATOM 330 O CYS A 21 0.917 -6.167 3.581 1.00 0.00 O ATOM 331 CB CYS A 21 2.511 -3.692 3.700 1.00 0.00 C ATOM 332 SG CYS A 21 3.981 -4.254 2.772 1.00 0.00 S ATOM 0 H CYS A 21 -0.031 -3.608 4.634 1.00 0.00 H new ATOM 0 HA CYS A 21 1.253 -3.346 1.988 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.636 -2.640 3.955 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.455 -4.243 4.639 1.00 0.00 H new ATOM 337 N ARG A 22 0.813 -5.666 1.386 1.00 0.00 N ATOM 338 CA ARG A 22 0.598 -7.033 0.933 1.00 0.00 C ATOM 339 C ARG A 22 0.725 -7.084 -0.583 1.00 0.00 C ATOM 340 O ARG A 22 -0.209 -6.727 -1.300 1.00 0.00 O ATOM 341 CB ARG A 22 -0.782 -7.527 1.363 1.00 0.00 C ATOM 342 CG ARG A 22 -0.786 -8.184 2.731 1.00 0.00 C ATOM 343 CD ARG A 22 -1.723 -7.473 3.694 1.00 0.00 C ATOM 344 NE ARG A 22 -3.009 -8.158 3.813 1.00 0.00 N ATOM 345 CZ ARG A 22 -3.175 -9.319 4.442 1.00 0.00 C ATOM 346 NH1 ARG A 22 -2.141 -9.927 5.011 1.00 0.00 N ATOM 347 NH2 ARG A 22 -4.378 -9.873 4.504 1.00 0.00 N ATOM 0 H ARG A 22 0.845 -4.982 0.630 1.00 0.00 H new ATOM 0 HA ARG A 22 1.349 -7.683 1.383 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.475 -6.686 1.370 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.152 -8.239 0.625 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -1.088 -9.227 2.633 1.00 0.00 H new ATOM 0 HG3 ARG A 22 0.225 -8.182 3.139 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.254 -7.409 4.676 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.887 -6.451 3.352 1.00 0.00 H new ATOM 0 HE ARG A 22 -3.827 -7.720 3.389 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -1.214 -9.504 4.967 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -2.274 -10.817 5.492 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -5.176 -9.409 4.070 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -4.505 -10.763 4.986 1.00 0.00 H new ATOM 361 N LEU A 23 1.891 -7.505 -1.068 1.00 0.00 N ATOM 362 CA LEU A 23 2.143 -7.568 -2.506 1.00 0.00 C ATOM 363 C LEU A 23 2.244 -6.155 -3.074 1.00 0.00 C ATOM 364 O LEU A 23 3.290 -5.747 -3.579 1.00 0.00 O ATOM 365 CB LEU A 23 1.033 -8.346 -3.218 1.00 0.00 C ATOM 366 CG LEU A 23 0.621 -9.655 -2.541 1.00 0.00 C ATOM 367 CD1 LEU A 23 -0.433 -10.374 -3.367 1.00 0.00 C ATOM 368 CD2 LEU A 23 1.834 -10.547 -2.327 1.00 0.00 C ATOM 0 H LEU A 23 2.674 -7.807 -0.488 1.00 0.00 H new ATOM 0 HA LEU A 23 3.085 -8.090 -2.672 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.155 -7.705 -3.298 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.360 -8.568 -4.234 1.00 0.00 H new ATOM 0 HG LEU A 23 0.191 -9.420 -1.567 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -0.714 -11.303 -2.870 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -1.312 -9.737 -3.469 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.030 -10.598 -4.355 1.00 0.00 H new ATOM 0 HD21 LEU A 23 1.524 -11.474 -1.845 1.00 0.00 H new ATOM 0 HD22 LEU A 23 2.292 -10.775 -3.289 1.00 0.00 H new ATOM 0 HD23 LEU A 23 2.557 -10.033 -1.694 1.00 0.00 H new ATOM 380 N TRP A 24 1.149 -5.410 -2.966 1.00 0.00 N ATOM 381 CA TRP A 24 1.091 -4.034 -3.440 1.00 0.00 C ATOM 382 C TRP A 24 0.061 -3.253 -2.624 1.00 0.00 C ATOM 383 O TRP A 24 -1.011 -3.772 -2.313 1.00 0.00 O ATOM 384 CB TRP A 24 0.728 -3.991 -4.926 1.00 0.00 C ATOM 385 CG TRP A 24 -0.395 -4.914 -5.291 1.00 0.00 C ATOM 386 CD1 TRP A 24 -1.709 -4.782 -4.946 1.00 0.00 C ATOM 387 CD2 TRP A 24 -0.302 -6.111 -6.072 1.00 0.00 C ATOM 388 NE1 TRP A 24 -2.440 -5.824 -5.464 1.00 0.00 N ATOM 389 CE2 TRP A 24 -1.599 -6.653 -6.160 1.00 0.00 C ATOM 390 CE3 TRP A 24 0.751 -6.776 -6.706 1.00 0.00 C ATOM 391 CZ2 TRP A 24 -1.869 -7.829 -6.856 1.00 0.00 C ATOM 392 CZ3 TRP A 24 0.481 -7.943 -7.397 1.00 0.00 C ATOM 393 CH2 TRP A 24 -0.819 -8.459 -7.467 1.00 0.00 C ATOM 0 H TRP A 24 0.280 -5.743 -2.549 1.00 0.00 H new ATOM 0 HA TRP A 24 2.072 -3.577 -3.314 1.00 0.00 H new ATOM 0 HB2 TRP A 24 0.453 -2.971 -5.196 1.00 0.00 H new ATOM 0 HB3 TRP A 24 1.608 -4.250 -5.515 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -2.115 -3.976 -4.352 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -3.445 -5.959 -5.349 1.00 0.00 H new ATOM 0 HE3 TRP A 24 1.757 -6.386 -6.657 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -2.871 -8.229 -6.911 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 1.287 -8.466 -7.891 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -0.997 -9.373 -8.014 1.00 0.00 H new ATOM 404 N CYS A 25 0.392 -2.014 -2.265 1.00 0.00 N ATOM 405 CA CYS A 25 -0.509 -1.177 -1.469 1.00 0.00 C ATOM 406 C CYS A 25 -1.947 -1.249 -1.982 1.00 0.00 C ATOM 407 O CYS A 25 -2.226 -0.913 -3.133 1.00 0.00 O ATOM 408 CB CYS A 25 -0.030 0.276 -1.474 1.00 0.00 C ATOM 409 SG CYS A 25 0.936 0.748 -0.005 1.00 0.00 S ATOM 0 H CYS A 25 1.275 -1.567 -2.511 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.494 -1.560 -0.449 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.577 0.444 -2.364 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.897 0.932 -1.551 1.00 0.00 H new ATOM 414 N LYS A 26 -2.855 -1.687 -1.116 1.00 0.00 N ATOM 415 CA LYS A 26 -4.264 -1.802 -1.476 1.00 0.00 C ATOM 416 C LYS A 26 -5.120 -0.876 -0.618 1.00 0.00 C ATOM 417 O LYS A 26 -4.864 -0.703 0.573 1.00 0.00 O ATOM 418 CB LYS A 26 -4.737 -3.248 -1.314 1.00 0.00 C ATOM 419 CG LYS A 26 -4.159 -4.197 -2.351 1.00 0.00 C ATOM 420 CD LYS A 26 -3.918 -5.580 -1.768 1.00 0.00 C ATOM 421 CE LYS A 26 -5.213 -6.213 -1.285 1.00 0.00 C ATOM 422 NZ LYS A 26 -5.014 -7.001 -0.037 1.00 0.00 N ATOM 0 H LYS A 26 -2.640 -1.968 -0.159 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.373 -1.507 -2.520 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -4.465 -3.601 -0.319 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.825 -3.275 -1.376 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.841 -4.272 -3.198 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.221 -3.793 -2.732 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.458 -6.219 -2.522 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -3.215 -5.509 -0.938 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.954 -5.434 -1.108 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -5.613 -6.862 -2.064 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.920 -7.416 0.260 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -4.326 -7.761 -0.212 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -4.657 -6.377 0.714 1.00 0.00 H new ATOM 436 N ARG A 27 -6.139 -0.282 -1.233 1.00 0.00 N ATOM 437 CA ARG A 27 -7.034 0.626 -0.525 1.00 0.00 C ATOM 438 C ARG A 27 -7.833 -0.117 0.540 1.00 0.00 C ATOM 439 O ARG A 27 -7.558 -1.279 0.839 1.00 0.00 O ATOM 440 CB ARG A 27 -7.985 1.309 -1.510 1.00 0.00 C ATOM 441 CG ARG A 27 -7.298 1.814 -2.769 1.00 0.00 C ATOM 442 CD ARG A 27 -7.515 0.870 -3.941 1.00 0.00 C ATOM 443 NE ARG A 27 -7.693 1.590 -5.199 1.00 0.00 N ATOM 444 CZ ARG A 27 -8.106 1.019 -6.328 1.00 0.00 C ATOM 445 NH1 ARG A 27 -8.384 -0.278 -6.361 1.00 0.00 N ATOM 446 NH2 ARG A 27 -8.242 1.747 -7.428 1.00 0.00 N ATOM 0 H ARG A 27 -6.365 -0.413 -2.219 1.00 0.00 H new ATOM 0 HA ARG A 27 -6.426 1.385 -0.032 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -8.769 0.606 -1.791 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -8.472 2.147 -1.011 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -7.681 2.803 -3.022 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -6.230 1.924 -2.582 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -6.662 0.197 -4.027 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -8.392 0.251 -3.750 1.00 0.00 H new ATOM 0 HE ARG A 27 -7.489 2.589 -5.213 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -8.282 -0.843 -5.518 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -8.700 -0.710 -7.229 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -8.030 2.745 -7.409 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -8.559 1.309 -8.293 1.00 0.00 H new