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= -2.18 K(o=-2.2,f=-3.5!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 MET CE :methyl 151:sc=-0.00764 (180deg=-0.0274) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0178) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 24 N CYS A 2 5.948 8.092 0.825 1.00 0.00 N ATOM 25 CA CYS A 2 4.796 7.594 0.080 1.00 0.00 C ATOM 26 C CYS A 2 5.061 7.620 -1.424 1.00 0.00 C ATOM 27 O CYS A 2 4.965 8.669 -2.060 1.00 0.00 O ATOM 28 CB CYS A 2 3.538 8.415 0.399 1.00 0.00 C ATOM 29 SG CYS A 2 3.233 8.689 2.174 1.00 0.00 S ATOM 0 HA CYS A 2 4.630 6.562 0.388 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.618 9.383 -0.095 1.00 0.00 H new ATOM 0 HB3 CYS A 2 2.673 7.909 -0.030 1.00 0.00 H new ATOM 34 N GLN A 3 5.389 6.458 -1.993 1.00 0.00 N ATOM 35 CA GLN A 3 5.658 6.358 -3.426 1.00 0.00 C ATOM 36 C GLN A 3 4.488 6.921 -4.226 1.00 0.00 C ATOM 37 O GLN A 3 4.535 8.057 -4.695 1.00 0.00 O ATOM 38 CB GLN A 3 5.925 4.902 -3.837 1.00 0.00 C ATOM 39 CG GLN A 3 7.322 4.675 -4.393 1.00 0.00 C ATOM 40 CD GLN A 3 7.306 4.106 -5.799 1.00 0.00 C ATOM 41 OE1 GLN A 3 8.064 3.189 -6.118 1.00 0.00 O ATOM 42 NE2 GLN A 3 6.441 4.647 -6.648 1.00 0.00 N ATOM 0 H GLN A 3 5.474 5.578 -1.485 1.00 0.00 H new ATOM 0 HA GLN A 3 6.551 6.944 -3.642 1.00 0.00 H new ATOM 0 HB2 GLN A 3 5.778 4.256 -2.972 1.00 0.00 H new ATOM 0 HB3 GLN A 3 5.192 4.604 -4.586 1.00 0.00 H new ATOM 0 HG2 GLN A 3 7.866 5.619 -4.394 1.00 0.00 H new ATOM 0 HG3 GLN A 3 7.864 3.995 -3.736 1.00 0.00 H new ATOM 0 HE21 GLN A 3 5.832 5.405 -6.341 1.00 0.00 H new ATOM 0 HE22 GLN A 3 6.386 4.305 -7.607 1.00 0.00 H new ATOM 51 N LYS A 4 3.431 6.124 -4.368 1.00 0.00 N ATOM 52 CA LYS A 4 2.245 6.554 -5.098 1.00 0.00 C ATOM 53 C LYS A 4 1.220 5.428 -5.208 1.00 0.00 C ATOM 54 O LYS A 4 0.741 5.111 -6.298 1.00 0.00 O ATOM 55 CB LYS A 4 2.621 7.070 -6.492 1.00 0.00 C ATOM 56 CG LYS A 4 2.076 8.459 -6.791 1.00 0.00 C ATOM 57 CD LYS A 4 0.579 8.543 -6.528 1.00 0.00 C ATOM 58 CE LYS A 4 0.280 9.102 -5.143 1.00 0.00 C ATOM 59 NZ LYS A 4 -0.463 10.391 -5.213 1.00 0.00 N ATOM 0 H LYS A 4 3.373 5.179 -3.987 1.00 0.00 H new ATOM 0 HA LYS A 4 1.791 7.370 -4.535 1.00 0.00 H new ATOM 0 HB2 LYS A 4 3.707 7.087 -6.584 1.00 0.00 H new ATOM 0 HB3 LYS A 4 2.248 6.373 -7.242 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.596 9.194 -6.177 1.00 0.00 H new ATOM 0 HG3 LYS A 4 2.278 8.713 -7.832 1.00 0.00 H new ATOM 0 HD2 LYS A 4 0.112 9.174 -7.284 1.00 0.00 H new ATOM 0 HD3 LYS A 4 0.137 7.551 -6.623 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -0.304 8.376 -4.577 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.214 9.250 -4.602 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -0.647 10.738 -4.250 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 0.105 11.091 -5.731 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -1.366 10.245 -5.707 1.00 0.00 H new ATOM 73 N TRP A 5 0.873 4.839 -4.069 1.00 0.00 N ATOM 74 CA TRP A 5 -0.111 3.763 -4.034 1.00 0.00 C ATOM 75 C TRP A 5 0.335 2.565 -4.871 1.00 0.00 C ATOM 76 O TRP A 5 1.146 2.693 -5.788 1.00 0.00 O ATOM 77 CB TRP A 5 -1.466 4.289 -4.528 1.00 0.00 C ATOM 78 CG TRP A 5 -2.476 3.217 -4.811 1.00 0.00 C ATOM 79 CD1 TRP A 5 -3.385 2.697 -3.937 1.00 0.00 C ATOM 80 CD2 TRP A 5 -2.683 2.543 -6.056 1.00 0.00 C ATOM 81 NE1 TRP A 5 -4.143 1.735 -4.560 1.00 0.00 N ATOM 82 CE2 TRP A 5 -3.732 1.622 -5.862 1.00 0.00 C ATOM 83 CE3 TRP A 5 -2.085 2.625 -7.316 1.00 0.00 C ATOM 84 CZ2 TRP A 5 -4.192 0.792 -6.881 1.00 0.00 C ATOM 85 CZ3 TRP A 5 -2.542 1.801 -8.328 1.00 0.00 C ATOM 86 CH2 TRP A 5 -3.588 0.895 -8.105 1.00 0.00 C ATOM 0 H TRP A 5 1.258 5.088 -3.158 1.00 0.00 H new ATOM 0 HA TRP A 5 -0.208 3.421 -3.003 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -1.874 4.968 -3.780 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -1.308 4.872 -5.435 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -3.493 2.998 -2.905 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -4.890 1.194 -4.124 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -1.279 3.321 -7.497 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -4.997 0.092 -6.712 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -2.086 1.856 -9.305 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -3.924 0.265 -8.915 1.00 0.00 H new ATOM 97 N MET A 6 -0.219 1.403 -4.540 1.00 0.00 N ATOM 98 CA MET A 6 0.082 0.155 -5.238 1.00 0.00 C ATOM 99 C MET A 6 1.580 -0.051 -5.451 1.00 0.00 C ATOM 100 O MET A 6 1.987 -0.742 -6.385 1.00 0.00 O ATOM 101 CB MET A 6 -0.644 0.109 -6.583 1.00 0.00 C ATOM 102 CG MET A 6 -0.528 -1.230 -7.295 1.00 0.00 C ATOM 103 SD MET A 6 0.421 -1.129 -8.826 1.00 0.00 S ATOM 104 CE MET A 6 -0.889 -1.227 -10.043 1.00 0.00 C ATOM 0 H MET A 6 -0.890 1.299 -3.779 1.00 0.00 H new ATOM 0 HA MET A 6 -0.271 -0.656 -4.601 1.00 0.00 H new ATOM 0 HB2 MET A 6 -1.698 0.336 -6.425 1.00 0.00 H new ATOM 0 HB3 MET A 6 -0.243 0.890 -7.229 1.00 0.00 H new ATOM 0 HG2 MET A 6 -0.056 -1.951 -6.628 1.00 0.00 H new ATOM 0 HG3 MET A 6 -1.527 -1.606 -7.516 1.00 0.00 H new ATOM 0 HE1 MET A 6 -0.590 -0.690 -10.943 1.00 0.00 H new ATOM 0 HE2 MET A 6 -1.079 -2.272 -10.290 1.00 0.00 H new ATOM 0 HE3 MET A 6 -1.796 -0.779 -9.638 1.00 0.00 H new ATOM 114 N TRP A 7 2.401 0.524 -4.579 1.00 0.00 N ATOM 115 CA TRP A 7 3.837 0.358 -4.690 1.00 0.00 C ATOM 116 C TRP A 7 4.264 -0.938 -3.996 1.00 0.00 C ATOM 117 O TRP A 7 3.585 -1.414 -3.086 1.00 0.00 O ATOM 118 CB TRP A 7 4.564 1.561 -4.076 1.00 0.00 C ATOM 119 CG TRP A 7 5.822 1.171 -3.376 1.00 0.00 C ATOM 120 CD1 TRP A 7 6.017 1.090 -2.036 1.00 0.00 C ATOM 121 CD2 TRP A 7 7.042 0.765 -3.988 1.00 0.00 C ATOM 122 NE1 TRP A 7 7.299 0.665 -1.772 1.00 0.00 N ATOM 123 CE2 TRP A 7 7.947 0.458 -2.960 1.00 0.00 C ATOM 124 CE3 TRP A 7 7.454 0.637 -5.312 1.00 0.00 C ATOM 125 CZ2 TRP A 7 9.243 0.025 -3.217 1.00 0.00 C ATOM 126 CZ3 TRP A 7 8.738 0.204 -5.569 1.00 0.00 C ATOM 127 CH2 TRP A 7 9.619 -0.098 -4.525 1.00 0.00 C ATOM 0 H TRP A 7 2.096 1.103 -3.796 1.00 0.00 H new ATOM 0 HA TRP A 7 4.106 0.299 -5.745 1.00 0.00 H new ATOM 0 HB2 TRP A 7 4.797 2.280 -4.861 1.00 0.00 H new ATOM 0 HB3 TRP A 7 3.900 2.062 -3.371 1.00 0.00 H new ATOM 0 HD1 TRP A 7 5.275 1.325 -1.287 1.00 0.00 H new ATOM 0 HE1 TRP A 7 7.700 0.527 -0.844 1.00 0.00 H new ATOM 0 HE3 TRP A 7 6.780 0.872 -6.123 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 9.927 -0.205 -2.413 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 9.068 0.096 -6.592 1.00 0.00 H new ATOM 0 HH2 TRP A 7 10.618 -0.436 -4.758 1.00 0.00 H new ATOM 138 N THR A 8 5.386 -1.506 -4.431 1.00 0.00 N ATOM 139 CA THR A 8 5.891 -2.748 -3.852 1.00 0.00 C ATOM 140 C THR A 8 5.929 -2.685 -2.324 1.00 0.00 C ATOM 141 O THR A 8 6.028 -1.609 -1.736 1.00 0.00 O ATOM 142 CB THR A 8 7.280 -3.082 -4.418 1.00 0.00 C ATOM 143 OG1 THR A 8 7.339 -4.439 -4.817 1.00 0.00 O ATOM 144 CG2 THR A 8 8.431 -2.844 -3.456 1.00 0.00 C ATOM 0 H THR A 8 5.962 -1.126 -5.182 1.00 0.00 H new ATOM 0 HA THR A 8 5.201 -3.546 -4.129 1.00 0.00 H new ATOM 0 HB THR A 8 7.402 -2.399 -5.259 1.00 0.00 H new ATOM 0 HG1 THR A 8 8.229 -4.636 -5.177 1.00 0.00 H new ATOM 0 HG21 THR A 8 9.371 -3.107 -3.941 1.00 0.00 H new ATOM 0 HG22 THR A 8 8.453 -1.793 -3.168 1.00 0.00 H new ATOM 0 HG23 THR A 8 8.296 -3.461 -2.568 1.00 0.00 H new ATOM 152 N CYS A 9 5.864 -3.853 -1.694 1.00 0.00 N ATOM 153 CA CYS A 9 5.905 -3.942 -0.233 1.00 0.00 C ATOM 154 C CYS A 9 6.649 -5.195 0.216 1.00 0.00 C ATOM 155 O CYS A 9 6.565 -6.242 -0.427 1.00 0.00 O ATOM 156 CB CYS A 9 4.491 -3.944 0.354 1.00 0.00 C ATOM 157 SG CYS A 9 4.391 -3.266 2.046 1.00 0.00 S ATOM 0 H CYS A 9 5.783 -4.752 -2.169 1.00 0.00 H new ATOM 0 HA CYS A 9 6.438 -3.065 0.135 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.837 -3.365 -0.298 1.00 0.00 H new ATOM 0 HB3 CYS A 9 4.112 -4.966 0.360 1.00 0.00 H new ATOM 162 N ASP A 10 7.375 -5.082 1.325 1.00 0.00 N ATOM 163 CA ASP A 10 8.131 -6.211 1.861 1.00 0.00 C ATOM 164 C ASP A 10 8.570 -5.937 3.299 1.00 0.00 C ATOM 165 O ASP A 10 7.891 -6.329 4.249 1.00 0.00 O ATOM 166 CB ASP A 10 9.347 -6.506 0.977 1.00 0.00 C ATOM 167 CG ASP A 10 9.161 -7.750 0.131 1.00 0.00 C ATOM 168 OD1 ASP A 10 8.009 -8.219 0.009 1.00 0.00 O ATOM 169 OD2 ASP A 10 10.166 -8.256 -0.410 1.00 0.00 O ATOM 0 H ASP A 10 7.456 -4.223 1.869 1.00 0.00 H new ATOM 0 HA ASP A 10 7.482 -7.087 1.865 1.00 0.00 H new ATOM 0 HB2 ASP A 10 9.534 -5.652 0.326 1.00 0.00 H new ATOM 0 HB3 ASP A 10 10.229 -6.627 1.606 1.00 0.00 H new ATOM 174 N GLU A 11 9.702 -5.255 3.456 1.00 0.00 N ATOM 175 CA GLU A 11 10.218 -4.926 4.779 1.00 0.00 C ATOM 176 C GLU A 11 9.907 -3.474 5.119 1.00 0.00 C ATOM 177 O GLU A 11 9.372 -3.173 6.186 1.00 0.00 O ATOM 178 CB GLU A 11 11.726 -5.168 4.839 1.00 0.00 C ATOM 179 CG GLU A 11 12.142 -6.545 4.349 1.00 0.00 C ATOM 180 CD GLU A 11 12.381 -6.583 2.852 1.00 0.00 C ATOM 181 OE1 GLU A 11 12.610 -5.508 2.260 1.00 0.00 O ATOM 182 OE2 GLU A 11 12.339 -7.688 2.272 1.00 0.00 O ATOM 0 H GLU A 11 10.278 -4.920 2.683 1.00 0.00 H new ATOM 0 HA GLU A 11 9.732 -5.571 5.511 1.00 0.00 H new ATOM 0 HB2 GLU A 11 12.231 -4.411 4.240 1.00 0.00 H new ATOM 0 HB3 GLU A 11 12.065 -5.040 5.867 1.00 0.00 H new ATOM 0 HG2 GLU A 11 13.051 -6.851 4.866 1.00 0.00 H new ATOM 0 HG3 GLU A 11 11.369 -7.268 4.608 1.00 0.00 H new ATOM 189 N GLU A 12 10.241 -2.579 4.196 1.00 0.00 N ATOM 190 CA GLU A 12 9.993 -1.159 4.376 1.00 0.00 C ATOM 191 C GLU A 12 9.554 -0.539 3.052 1.00 0.00 C ATOM 192 O GLU A 12 10.379 -0.248 2.186 1.00 0.00 O ATOM 193 CB GLU A 12 11.257 -0.474 4.917 1.00 0.00 C ATOM 194 CG GLU A 12 11.506 0.918 4.358 1.00 0.00 C ATOM 195 CD GLU A 12 12.354 1.775 5.277 1.00 0.00 C ATOM 196 OE1 GLU A 12 12.072 1.800 6.493 1.00 0.00 O ATOM 197 OE2 GLU A 12 13.302 2.420 4.781 1.00 0.00 O ATOM 0 H GLU A 12 10.687 -2.817 3.310 1.00 0.00 H new ATOM 0 HA GLU A 12 9.192 -1.017 5.101 1.00 0.00 H new ATOM 0 HB2 GLU A 12 11.183 -0.408 6.003 1.00 0.00 H new ATOM 0 HB3 GLU A 12 12.120 -1.102 4.693 1.00 0.00 H new ATOM 0 HG2 GLU A 12 11.999 0.833 3.390 1.00 0.00 H new ATOM 0 HG3 GLU A 12 10.550 1.413 4.187 1.00 0.00 H new ATOM 204 N ARG A 13 8.248 -0.354 2.897 1.00 0.00 N ATOM 205 CA ARG A 13 7.698 0.217 1.675 1.00 0.00 C ATOM 206 C ARG A 13 7.734 1.745 1.709 1.00 0.00 C ATOM 207 O ARG A 13 8.366 2.341 2.581 1.00 0.00 O ATOM 208 CB ARG A 13 6.270 -0.280 1.460 1.00 0.00 C ATOM 209 CG ARG A 13 5.312 0.126 2.566 1.00 0.00 C ATOM 210 CD ARG A 13 4.040 0.728 2.001 1.00 0.00 C ATOM 211 NE ARG A 13 3.284 -0.239 1.207 1.00 0.00 N ATOM 212 CZ ARG A 13 2.289 -0.977 1.685 1.00 0.00 C ATOM 213 NH1 ARG A 13 1.975 -0.932 2.975 1.00 0.00 N ATOM 214 NH2 ARG A 13 1.614 -1.772 0.868 1.00 0.00 N ATOM 0 H ARG A 13 7.551 -0.591 3.603 1.00 0.00 H new ATOM 0 HA ARG A 13 8.317 -0.110 0.840 1.00 0.00 H new ATOM 0 HB2 ARG A 13 5.899 0.105 0.510 1.00 0.00 H new ATOM 0 HB3 ARG A 13 6.281 -1.367 1.381 1.00 0.00 H new ATOM 0 HG2 ARG A 13 5.066 -0.744 3.174 1.00 0.00 H new ATOM 0 HG3 ARG A 13 5.797 0.847 3.223 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.417 1.093 2.818 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.290 1.589 1.382 1.00 0.00 H new ATOM 0 HE ARG A 13 3.536 -0.354 0.225 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.500 -0.327 3.607 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.209 -1.502 3.334 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.860 -1.814 -0.121 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.848 -2.342 1.228 1.00 0.00 H new ATOM 228 N LYS A 14 7.072 2.371 0.738 1.00 0.00 N ATOM 229 CA LYS A 14 7.046 3.823 0.636 1.00 0.00 C ATOM 230 C LYS A 14 5.649 4.398 0.818 1.00 0.00 C ATOM 231 O LYS A 14 5.414 5.162 1.754 1.00 0.00 O ATOM 232 CB LYS A 14 7.610 4.257 -0.713 1.00 0.00 C ATOM 233 CG LYS A 14 9.123 4.164 -0.787 1.00 0.00 C ATOM 234 CD LYS A 14 9.587 2.731 -0.968 1.00 0.00 C ATOM 235 CE LYS A 14 11.060 2.664 -1.337 1.00 0.00 C ATOM 236 NZ LYS A 14 11.292 3.024 -2.762 1.00 0.00 N ATOM 0 H LYS A 14 6.545 1.890 0.009 1.00 0.00 H new ATOM 0 HA LYS A 14 7.664 4.213 1.445 1.00 0.00 H new ATOM 0 HB2 LYS A 14 7.176 3.637 -1.497 1.00 0.00 H new ATOM 0 HB3 LYS A 14 7.305 5.284 -0.913 1.00 0.00 H new ATOM 0 HG2 LYS A 14 9.485 4.772 -1.616 1.00 0.00 H new ATOM 0 HG3 LYS A 14 9.558 4.576 0.124 1.00 0.00 H new ATOM 0 HD2 LYS A 14 9.416 2.173 -0.047 1.00 0.00 H new ATOM 0 HD3 LYS A 14 8.994 2.251 -1.746 1.00 0.00 H new ATOM 0 HE2 LYS A 14 11.626 3.339 -0.695 1.00 0.00 H new ATOM 0 HE3 LYS A 14 11.435 1.658 -1.151 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 12.292 2.868 -3.001 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 10.694 2.431 -3.372 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 11.052 4.025 -2.911 1.00 0.00 H new ATOM 250 N CYS A 15 4.733 4.056 -0.093 1.00 0.00 N ATOM 251 CA CYS A 15 3.360 4.581 -0.040 1.00 0.00 C ATOM 252 C CYS A 15 2.910 4.798 1.400 1.00 0.00 C ATOM 253 O CYS A 15 3.279 4.041 2.298 1.00 0.00 O ATOM 254 CB CYS A 15 2.357 3.684 -0.778 1.00 0.00 C ATOM 255 SG CYS A 15 2.763 1.915 -0.796 1.00 0.00 S ATOM 0 H CYS A 15 4.913 3.423 -0.872 1.00 0.00 H new ATOM 0 HA CYS A 15 3.378 5.542 -0.554 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.376 3.810 -0.319 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.274 4.031 -1.808 1.00 0.00 H new ATOM 260 N CYS A 16 2.136 5.855 1.615 1.00 0.00 N ATOM 261 CA CYS A 16 1.661 6.202 2.949 1.00 0.00 C ATOM 262 C CYS A 16 1.142 4.979 3.706 1.00 0.00 C ATOM 263 O CYS A 16 0.505 4.097 3.130 1.00 0.00 O ATOM 264 CB CYS A 16 0.589 7.285 2.858 1.00 0.00 C ATOM 265 SG CYS A 16 1.210 8.909 2.291 1.00 0.00 S ATOM 0 H CYS A 16 1.823 6.489 0.880 1.00 0.00 H new ATOM 0 HA CYS A 16 2.507 6.590 3.516 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.193 6.950 2.177 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.128 7.407 3.838 1.00 0.00 H new ATOM 270 N GLU A 17 1.440 4.934 5.004 1.00 0.00 N ATOM 271 CA GLU A 17 1.032 3.823 5.863 1.00 0.00 C ATOM 272 C GLU A 17 -0.459 3.519 5.744 1.00 0.00 C ATOM 273 O GLU A 17 -0.894 2.399 6.011 1.00 0.00 O ATOM 274 CB GLU A 17 1.382 4.127 7.321 1.00 0.00 C ATOM 275 CG GLU A 17 0.928 5.503 7.780 1.00 0.00 C ATOM 276 CD GLU A 17 -0.328 5.449 8.629 1.00 0.00 C ATOM 277 OE1 GLU A 17 -1.080 4.458 8.513 1.00 0.00 O ATOM 278 OE2 GLU A 17 -0.559 6.396 9.409 1.00 0.00 O ATOM 0 H GLU A 17 1.967 5.661 5.487 1.00 0.00 H new ATOM 0 HA GLU A 17 1.577 2.940 5.529 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.927 3.371 7.961 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.461 4.047 7.451 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.728 5.974 8.351 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.746 6.131 6.908 1.00 0.00 H new ATOM 285 N GLY A 18 -1.237 4.516 5.341 1.00 0.00 N ATOM 286 CA GLY A 18 -2.671 4.324 5.197 1.00 0.00 C ATOM 287 C GLY A 18 -3.016 3.086 4.388 1.00 0.00 C ATOM 288 O GLY A 18 -4.104 2.527 4.528 1.00 0.00 O ATOM 0 H GLY A 18 -0.904 5.452 5.111 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.124 4.246 6.185 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.105 5.201 4.716 1.00 0.00 H new ATOM 292 N LEU A 19 -2.088 2.664 3.536 1.00 0.00 N ATOM 293 CA LEU A 19 -2.287 1.493 2.692 1.00 0.00 C ATOM 294 C LEU A 19 -1.705 0.236 3.342 1.00 0.00 C ATOM 295 O LEU A 19 -0.590 0.258 3.864 1.00 0.00 O ATOM 296 CB LEU A 19 -1.631 1.734 1.332 1.00 0.00 C ATOM 297 CG LEU A 19 -2.345 2.753 0.442 1.00 0.00 C ATOM 298 CD1 LEU A 19 -1.357 3.773 -0.105 1.00 0.00 C ATOM 299 CD2 LEU A 19 -3.072 2.051 -0.693 1.00 0.00 C ATOM 0 H LEU A 19 -1.184 3.120 3.412 1.00 0.00 H new ATOM 0 HA LEU A 19 -3.358 1.335 2.562 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.607 2.070 1.494 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -1.575 0.785 0.799 1.00 0.00 H new ATOM 0 HG LEU A 19 -3.081 3.282 1.048 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -1.885 4.489 -0.735 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.882 4.300 0.723 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.596 3.262 -0.695 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -3.574 2.791 -1.316 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.354 1.496 -1.297 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -3.810 1.362 -0.282 1.00 0.00 H new ATOM 311 N VAL A 20 -2.464 -0.859 3.304 1.00 0.00 N ATOM 312 CA VAL A 20 -2.017 -2.124 3.888 1.00 0.00 C ATOM 313 C VAL A 20 -0.849 -2.704 3.100 1.00 0.00 C ATOM 314 O VAL A 20 -0.612 -2.315 1.957 1.00 0.00 O ATOM 315 CB VAL A 20 -3.154 -3.162 3.936 1.00 0.00 C ATOM 316 CG1 VAL A 20 -4.265 -2.692 4.862 1.00 0.00 C ATOM 317 CG2 VAL A 20 -3.688 -3.435 2.537 1.00 0.00 C ATOM 0 H VAL A 20 -3.389 -0.896 2.876 1.00 0.00 H new ATOM 0 HA VAL A 20 -1.698 -1.905 4.907 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.755 -4.096 4.333 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -5.060 -3.437 4.884 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -3.867 -2.556 5.868 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -4.665 -1.745 4.499 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -4.490 -4.171 2.591 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -4.072 -2.510 2.107 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -2.884 -3.820 1.910 1.00 0.00 H new ATOM 327 N CYS A 21 -0.114 -3.630 3.717 1.00 0.00 N ATOM 328 CA CYS A 21 1.038 -4.245 3.062 1.00 0.00 C ATOM 329 C CYS A 21 0.752 -5.670 2.605 1.00 0.00 C ATOM 330 O CYS A 21 0.543 -6.574 3.415 1.00 0.00 O ATOM 331 CB CYS A 21 2.258 -4.239 3.985 1.00 0.00 C ATOM 332 SG CYS A 21 3.786 -4.835 3.186 1.00 0.00 S ATOM 0 H CYS A 21 -0.295 -3.968 4.662 1.00 0.00 H new ATOM 0 HA CYS A 21 1.248 -3.644 2.177 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.421 -3.225 4.350 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.047 -4.861 4.855 1.00 0.00 H new ATOM 337 N ARG A 22 0.774 -5.856 1.292 1.00 0.00 N ATOM 338 CA ARG A 22 0.550 -7.157 0.676 1.00 0.00 C ATOM 339 C ARG A 22 0.878 -7.065 -0.807 1.00 0.00 C ATOM 340 O ARG A 22 0.070 -6.576 -1.595 1.00 0.00 O ATOM 341 CB ARG A 22 -0.900 -7.605 0.873 1.00 0.00 C ATOM 342 CG ARG A 22 -1.099 -8.504 2.082 1.00 0.00 C ATOM 343 CD ARG A 22 -1.994 -9.688 1.756 1.00 0.00 C ATOM 344 NE ARG A 22 -1.990 -10.689 2.822 1.00 0.00 N ATOM 345 CZ ARG A 22 -2.581 -10.518 4.002 1.00 0.00 C ATOM 346 NH1 ARG A 22 -3.227 -9.390 4.271 1.00 0.00 N ATOM 347 NH2 ARG A 22 -2.529 -11.478 4.915 1.00 0.00 N ATOM 0 H ARG A 22 0.948 -5.107 0.622 1.00 0.00 H new ATOM 0 HA ARG A 22 1.197 -7.896 1.149 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.533 -6.724 0.978 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.233 -8.133 -0.021 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -0.131 -8.864 2.432 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -1.539 -7.928 2.896 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -3.013 -9.338 1.592 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.661 -10.148 0.826 1.00 0.00 H new ATOM 0 HE ARG A 22 -1.506 -11.570 2.651 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -3.272 -8.649 3.572 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -3.678 -9.264 5.177 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -2.036 -12.348 4.713 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -2.982 -11.347 5.819 1.00 0.00 H new ATOM 361 N LEU A 23 2.078 -7.510 -1.179 1.00 0.00 N ATOM 362 CA LEU A 23 2.526 -7.443 -2.568 1.00 0.00 C ATOM 363 C LEU A 23 2.731 -5.985 -2.976 1.00 0.00 C ATOM 364 O LEU A 23 3.844 -5.566 -3.294 1.00 0.00 O ATOM 365 CB LEU A 23 1.519 -8.124 -3.503 1.00 0.00 C ATOM 366 CG LEU A 23 1.909 -9.531 -3.959 1.00 0.00 C ATOM 367 CD1 LEU A 23 0.903 -10.063 -4.966 1.00 0.00 C ATOM 368 CD2 LEU A 23 3.311 -9.531 -4.551 1.00 0.00 C ATOM 0 H LEU A 23 2.756 -7.920 -0.537 1.00 0.00 H new ATOM 0 HA LEU A 23 3.474 -7.974 -2.653 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.555 -8.176 -2.998 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.383 -7.497 -4.384 1.00 0.00 H new ATOM 0 HG LEU A 23 1.904 -10.188 -3.090 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.197 -11.065 -5.279 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.085 -10.101 -4.508 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.875 -9.405 -5.835 1.00 0.00 H new ATOM 0 HD21 LEU A 23 3.571 -10.540 -4.870 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.344 -8.860 -5.409 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.024 -9.193 -3.799 1.00 0.00 H new ATOM 380 N TRP A 24 1.650 -5.213 -2.940 1.00 0.00 N ATOM 381 CA TRP A 24 1.693 -3.798 -3.277 1.00 0.00 C ATOM 382 C TRP A 24 0.770 -3.019 -2.342 1.00 0.00 C ATOM 383 O TRP A 24 0.219 -3.585 -1.397 1.00 0.00 O ATOM 384 CB TRP A 24 1.277 -3.579 -4.733 1.00 0.00 C ATOM 385 CG TRP A 24 -0.090 -4.106 -5.046 1.00 0.00 C ATOM 386 CD1 TRP A 24 -1.270 -3.706 -4.488 1.00 0.00 C ATOM 387 CD2 TRP A 24 -0.418 -5.132 -5.989 1.00 0.00 C ATOM 388 NE1 TRP A 24 -2.312 -4.420 -5.029 1.00 0.00 N ATOM 389 CE2 TRP A 24 -1.815 -5.301 -5.952 1.00 0.00 C ATOM 390 CE3 TRP A 24 0.333 -5.923 -6.863 1.00 0.00 C ATOM 391 CZ2 TRP A 24 -2.474 -6.229 -6.755 1.00 0.00 C ATOM 392 CZ3 TRP A 24 -0.322 -6.843 -7.659 1.00 0.00 C ATOM 393 CH2 TRP A 24 -1.714 -6.989 -7.600 1.00 0.00 C ATOM 0 H TRP A 24 0.724 -5.550 -2.677 1.00 0.00 H new ATOM 0 HA TRP A 24 2.715 -3.438 -3.155 1.00 0.00 H new ATOM 0 HB2 TRP A 24 1.307 -2.512 -4.955 1.00 0.00 H new ATOM 0 HB3 TRP A 24 2.003 -4.061 -5.387 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -1.370 -2.941 -3.732 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -3.296 -4.311 -4.783 1.00 0.00 H new ATOM 0 HE3 TRP A 24 1.407 -5.817 -6.915 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -3.547 -6.344 -6.712 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 0.248 -7.460 -8.338 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -2.197 -7.717 -8.235 1.00 0.00 H new ATOM 404 N CYS A 25 0.599 -1.727 -2.600 1.00 0.00 N ATOM 405 CA CYS A 25 -0.265 -0.900 -1.764 1.00 0.00 C ATOM 406 C CYS A 25 -1.714 -0.970 -2.234 1.00 0.00 C ATOM 407 O CYS A 25 -2.051 -0.497 -3.318 1.00 0.00 O ATOM 408 CB CYS A 25 0.218 0.552 -1.760 1.00 0.00 C ATOM 409 SG CYS A 25 1.024 1.051 -0.209 1.00 0.00 S ATOM 0 H CYS A 25 1.043 -1.233 -3.374 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.216 -1.289 -0.747 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.917 0.695 -2.584 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.632 1.209 -1.945 1.00 0.00 H new ATOM 414 N LYS A 26 -2.569 -1.563 -1.406 1.00 0.00 N ATOM 415 CA LYS A 26 -3.985 -1.696 -1.735 1.00 0.00 C ATOM 416 C LYS A 26 -4.858 -1.095 -0.638 1.00 0.00 C ATOM 417 O LYS A 26 -4.680 -1.392 0.542 1.00 0.00 O ATOM 418 CB LYS A 26 -4.345 -3.168 -1.942 1.00 0.00 C ATOM 419 CG LYS A 26 -3.849 -4.078 -0.830 1.00 0.00 C ATOM 420 CD LYS A 26 -4.220 -5.529 -1.090 1.00 0.00 C ATOM 421 CE LYS A 26 -5.669 -5.807 -0.724 1.00 0.00 C ATOM 422 NZ LYS A 26 -5.889 -7.238 -0.376 1.00 0.00 N ATOM 0 H LYS A 26 -2.307 -1.959 -0.503 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.171 -1.150 -2.660 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.428 -3.261 -2.020 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.927 -3.506 -2.890 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -2.766 -3.989 -0.741 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -4.275 -3.757 0.121 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -4.058 -5.764 -2.142 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -3.566 -6.182 -0.512 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.957 -5.180 0.120 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.313 -5.533 -1.559 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.889 -7.386 -0.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -5.638 -7.836 -1.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.293 -7.493 0.437 1.00 0.00 H new ATOM 436 N ARG A 27 -5.802 -0.249 -1.038 1.00 0.00 N ATOM 437 CA ARG A 27 -6.704 0.392 -0.088 1.00 0.00 C ATOM 438 C ARG A 27 -7.632 -0.632 0.559 1.00 0.00 C ATOM 439 O ARG A 27 -7.537 -1.829 0.286 1.00 0.00 O ATOM 440 CB ARG A 27 -7.528 1.475 -0.787 1.00 0.00 C ATOM 441 CG ARG A 27 -6.773 2.778 -0.990 1.00 0.00 C ATOM 442 CD ARG A 27 -6.219 2.886 -2.403 1.00 0.00 C ATOM 443 NE ARG A 27 -5.794 4.247 -2.721 1.00 0.00 N ATOM 444 CZ ARG A 27 -5.620 4.698 -3.961 1.00 0.00 C ATOM 445 NH1 ARG A 27 -5.833 3.902 -5.002 1.00 0.00 N ATOM 446 NH2 ARG A 27 -5.233 5.951 -4.162 1.00 0.00 N ATOM 0 H ARG A 27 -5.962 0.008 -2.012 1.00 0.00 H new ATOM 0 HA ARG A 27 -6.100 0.852 0.694 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -7.857 1.101 -1.756 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -8.425 1.672 -0.200 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -7.437 3.619 -0.793 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -5.956 2.842 -0.272 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -5.374 2.207 -2.514 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -6.979 2.568 -3.116 1.00 0.00 H new ATOM 0 HE ARG A 27 -5.621 4.889 -1.948 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -6.132 2.938 -4.854 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -5.698 4.254 -5.950 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -5.069 6.568 -3.366 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -5.099 6.297 -5.112 1.00 0.00 H new