USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 162 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 THR OG1 : rot 24:sc= 0.128 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 12 CYS SG : rot 180:sc= -2.74! USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 30 N THR A 3 -5.685 2.544 2.086 1.00 0.00 N ATOM 31 CA THR A 3 -5.624 1.316 2.823 1.00 0.00 C ATOM 32 C THR A 3 -5.696 0.157 1.832 1.00 0.00 C ATOM 33 O THR A 3 -6.624 0.083 1.031 1.00 0.00 O ATOM 34 CB THR A 3 -6.795 1.230 3.829 1.00 0.00 C ATOM 35 OG1 THR A 3 -6.779 2.396 4.682 1.00 0.00 O ATOM 36 CG2 THR A 3 -6.684 -0.023 4.694 1.00 0.00 C ATOM 0 HA THR A 3 -4.692 1.270 3.387 1.00 0.00 H new ATOM 0 HB THR A 3 -7.728 1.184 3.267 1.00 0.00 H new ATOM 0 HG1 THR A 3 -6.313 3.128 4.227 1.00 0.00 H new ATOM 0 HG21 THR A 3 -7.520 -0.058 5.392 1.00 0.00 H new ATOM 0 HG22 THR A 3 -6.705 -0.908 4.057 1.00 0.00 H new ATOM 0 HG23 THR A 3 -5.747 0.001 5.251 1.00 0.00 H new ATOM 44 N TRP A 4 -4.718 -0.712 1.864 1.00 0.00 N ATOM 45 CA TRP A 4 -4.665 -1.830 0.938 1.00 0.00 C ATOM 46 C TRP A 4 -4.796 -3.129 1.693 1.00 0.00 C ATOM 47 O TRP A 4 -4.369 -3.224 2.842 1.00 0.00 O ATOM 48 CB TRP A 4 -3.350 -1.833 0.152 1.00 0.00 C ATOM 49 CG TRP A 4 -3.088 -0.576 -0.611 1.00 0.00 C ATOM 50 CD1 TRP A 4 -2.344 0.482 -0.197 1.00 0.00 C ATOM 51 CD2 TRP A 4 -3.565 -0.242 -1.921 1.00 0.00 C ATOM 52 NE1 TRP A 4 -2.327 1.452 -1.162 1.00 0.00 N ATOM 53 CE2 TRP A 4 -3.066 1.036 -2.227 1.00 0.00 C ATOM 54 CE3 TRP A 4 -4.363 -0.897 -2.863 1.00 0.00 C ATOM 55 CZ2 TRP A 4 -3.333 1.674 -3.426 1.00 0.00 C ATOM 56 CZ3 TRP A 4 -4.631 -0.261 -4.061 1.00 0.00 C ATOM 57 CH2 TRP A 4 -4.115 1.014 -4.333 1.00 0.00 C ATOM 0 H TRP A 4 -3.940 -0.672 2.523 1.00 0.00 H new ATOM 0 HA TRP A 4 -5.491 -1.725 0.235 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -2.526 -2.002 0.845 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -3.358 -2.672 -0.544 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -1.839 0.548 0.755 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -1.838 2.345 -1.094 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -4.762 -1.880 -2.659 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -2.938 2.657 -3.637 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -5.247 -0.754 -4.799 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -4.340 1.485 -5.279 1.00 0.00 H new ATOM 68 N ARG A 5 -5.381 -4.116 1.063 1.00 0.00 N ATOM 69 CA ARG A 5 -5.557 -5.417 1.667 1.00 0.00 C ATOM 70 C ARG A 5 -5.093 -6.503 0.729 1.00 0.00 C ATOM 71 O ARG A 5 -5.505 -6.550 -0.436 1.00 0.00 O ATOM 72 CB ARG A 5 -7.008 -5.678 2.044 1.00 0.00 C ATOM 73 CG ARG A 5 -7.560 -4.805 3.150 1.00 0.00 C ATOM 74 CD ARG A 5 -9.016 -5.136 3.394 1.00 0.00 C ATOM 75 NE ARG A 5 -9.824 -4.888 2.196 1.00 0.00 N ATOM 76 CZ ARG A 5 -10.899 -5.590 1.825 1.00 0.00 C ATOM 77 NH1 ARG A 5 -11.331 -6.607 2.568 1.00 0.00 N ATOM 78 NH2 ARG A 5 -11.532 -5.283 0.697 1.00 0.00 N ATOM 0 H ARG A 5 -5.750 -4.042 0.115 1.00 0.00 H new ATOM 0 HA ARG A 5 -4.956 -5.427 2.576 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -7.626 -5.544 1.156 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -7.105 -6.721 2.345 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -6.986 -4.956 4.064 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -7.458 -3.754 2.880 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -9.110 -6.181 3.689 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -9.394 -4.536 4.222 1.00 0.00 H new ATOM 0 HE ARG A 5 -9.542 -4.114 1.595 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -10.841 -6.855 3.427 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -12.152 -7.138 2.278 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -11.197 -4.514 0.117 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -12.353 -5.817 0.411 1.00 0.00 H new ATOM 116 N VAL A 7 -2.098 -7.109 -0.627 1.00 0.00 N ATOM 117 CA VAL A 7 -1.241 -6.727 -1.720 1.00 0.00 C ATOM 118 C VAL A 7 0.172 -7.163 -1.394 1.00 0.00 C ATOM 119 O VAL A 7 0.530 -7.278 -0.215 1.00 0.00 O ATOM 120 CB VAL A 7 -1.275 -5.195 -2.039 1.00 0.00 C ATOM 121 CG1 VAL A 7 -2.667 -4.759 -2.470 1.00 0.00 C ATOM 122 CG2 VAL A 7 -0.805 -4.364 -0.855 1.00 0.00 C ATOM 0 HA VAL A 7 -1.610 -7.223 -2.618 1.00 0.00 H new ATOM 0 HB VAL A 7 -0.585 -5.023 -2.865 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -2.663 -3.691 -2.686 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -2.960 -5.309 -3.365 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -3.377 -4.965 -1.669 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -0.843 -3.306 -1.115 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -1.454 -4.551 0.001 1.00 0.00 H new ATOM 0 HG23 VAL A 7 0.219 -4.639 -0.601 1.00 0.00 H new ATOM 132 N SER A 8 0.950 -7.435 -2.400 1.00 0.00 N ATOM 133 CA SER A 8 2.313 -7.860 -2.208 1.00 0.00 C ATOM 134 C SER A 8 3.152 -6.695 -1.636 1.00 0.00 C ATOM 135 O SER A 8 3.008 -5.552 -2.086 1.00 0.00 O ATOM 136 CB SER A 8 2.874 -8.343 -3.541 1.00 0.00 C ATOM 137 OG SER A 8 2.034 -9.346 -4.118 1.00 0.00 O ATOM 0 H SER A 8 0.662 -7.370 -3.376 1.00 0.00 H new ATOM 0 HA SER A 8 2.353 -8.682 -1.493 1.00 0.00 H new ATOM 0 HB2 SER A 8 2.965 -7.501 -4.227 1.00 0.00 H new ATOM 0 HB3 SER A 8 3.877 -8.744 -3.394 1.00 0.00 H new ATOM 0 HG SER A 8 2.414 -9.639 -4.973 1.00 0.00 H new ATOM 143 N PRO A 9 3.986 -6.964 -0.602 1.00 0.00 N ATOM 144 CA PRO A 9 4.845 -5.960 0.053 1.00 0.00 C ATOM 145 C PRO A 9 5.617 -5.047 -0.911 1.00 0.00 C ATOM 146 O PRO A 9 5.708 -3.838 -0.669 1.00 0.00 O ATOM 147 CB PRO A 9 5.805 -6.809 0.869 1.00 0.00 C ATOM 148 CG PRO A 9 4.989 -7.981 1.253 1.00 0.00 C ATOM 149 CD PRO A 9 4.120 -8.281 0.063 1.00 0.00 C ATOM 0 HA PRO A 9 4.245 -5.259 0.634 1.00 0.00 H new ATOM 0 HB2 PRO A 9 6.678 -7.102 0.285 1.00 0.00 H new ATOM 0 HB3 PRO A 9 6.172 -6.272 1.743 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.621 -8.834 1.501 1.00 0.00 H new ATOM 0 HG3 PRO A 9 4.385 -7.765 2.134 1.00 0.00 H new ATOM 0 HD2 PRO A 9 4.579 -9.019 -0.595 1.00 0.00 H new ATOM 0 HD3 PRO A 9 3.151 -8.681 0.363 1.00 0.00 H new ATOM 157 N GLU A 10 6.143 -5.596 -2.001 1.00 0.00 N ATOM 158 CA GLU A 10 6.898 -4.791 -2.960 1.00 0.00 C ATOM 159 C GLU A 10 5.973 -3.866 -3.767 1.00 0.00 C ATOM 160 O GLU A 10 6.330 -2.713 -4.066 1.00 0.00 O ATOM 161 CB GLU A 10 7.791 -5.657 -3.859 1.00 0.00 C ATOM 162 CG GLU A 10 8.843 -6.438 -3.071 1.00 0.00 C ATOM 163 CD GLU A 10 9.847 -7.158 -3.939 1.00 0.00 C ATOM 164 OE1 GLU A 10 9.667 -8.371 -4.236 1.00 0.00 O ATOM 165 OE2 GLU A 10 10.860 -6.531 -4.323 1.00 0.00 O ATOM 0 H GLU A 10 6.063 -6.584 -2.243 1.00 0.00 H new ATOM 0 HA GLU A 10 7.570 -4.149 -2.390 1.00 0.00 H new ATOM 0 HB2 GLU A 10 7.168 -6.356 -4.417 1.00 0.00 H new ATOM 0 HB3 GLU A 10 8.289 -5.020 -4.590 1.00 0.00 H new ATOM 0 HG2 GLU A 10 9.374 -5.751 -2.412 1.00 0.00 H new ATOM 0 HG3 GLU A 10 8.340 -7.166 -2.434 1.00 0.00 H new ATOM 172 N GLU A 11 4.767 -4.344 -4.060 1.00 0.00 N ATOM 173 CA GLU A 11 3.755 -3.523 -4.729 1.00 0.00 C ATOM 174 C GLU A 11 3.340 -2.426 -3.772 1.00 0.00 C ATOM 175 O GLU A 11 3.182 -1.278 -4.148 1.00 0.00 O ATOM 176 CB GLU A 11 2.517 -4.353 -5.097 1.00 0.00 C ATOM 177 CG GLU A 11 2.795 -5.537 -5.994 1.00 0.00 C ATOM 178 CD GLU A 11 3.381 -5.149 -7.323 1.00 0.00 C ATOM 179 OE1 GLU A 11 2.617 -4.801 -8.239 1.00 0.00 O ATOM 180 OE2 GLU A 11 4.614 -5.207 -7.482 1.00 0.00 O ATOM 0 H GLU A 11 4.464 -5.294 -3.846 1.00 0.00 H new ATOM 0 HA GLU A 11 4.177 -3.116 -5.648 1.00 0.00 H new ATOM 0 HB2 GLU A 11 2.051 -4.711 -4.179 1.00 0.00 H new ATOM 0 HB3 GLU A 11 1.794 -3.703 -5.590 1.00 0.00 H new ATOM 0 HG2 GLU A 11 3.480 -6.216 -5.486 1.00 0.00 H new ATOM 0 HG3 GLU A 11 1.867 -6.085 -6.159 1.00 0.00 H new ATOM 187 N CYS A 12 3.207 -2.805 -2.512 1.00 0.00 N ATOM 188 CA CYS A 12 2.871 -1.880 -1.446 1.00 0.00 C ATOM 189 C CYS A 12 3.962 -0.815 -1.310 1.00 0.00 C ATOM 190 O CYS A 12 3.675 0.350 -1.068 1.00 0.00 O ATOM 191 CB CYS A 12 2.669 -2.638 -0.122 1.00 0.00 C ATOM 192 SG CYS A 12 2.251 -1.590 1.306 1.00 0.00 S ATOM 0 H CYS A 12 3.330 -3.768 -2.200 1.00 0.00 H new ATOM 0 HA CYS A 12 1.935 -1.380 -1.693 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.876 -3.373 -0.259 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.580 -3.191 0.106 1.00 0.00 H new ATOM 0 HG CYS A 12 2.103 -2.334 2.362 1.00 0.00 H new ATOM 197 N ARG A 13 5.215 -1.216 -1.525 1.00 0.00 N ATOM 198 CA ARG A 13 6.340 -0.296 -1.471 1.00 0.00 C ATOM 199 C ARG A 13 6.228 0.695 -2.637 1.00 0.00 C ATOM 200 O ARG A 13 6.505 1.896 -2.483 1.00 0.00 O ATOM 201 CB ARG A 13 7.666 -1.072 -1.512 1.00 0.00 C ATOM 202 CG ARG A 13 8.916 -0.223 -1.312 1.00 0.00 C ATOM 203 CD ARG A 13 10.176 -1.083 -1.346 1.00 0.00 C ATOM 204 NE ARG A 13 10.298 -1.839 -2.603 1.00 0.00 N ATOM 205 CZ ARG A 13 10.999 -2.980 -2.757 1.00 0.00 C ATOM 206 NH1 ARG A 13 11.747 -3.455 -1.765 1.00 0.00 N ATOM 207 NH2 ARG A 13 10.976 -3.617 -3.914 1.00 0.00 N ATOM 0 H ARG A 13 5.472 -2.179 -1.739 1.00 0.00 H new ATOM 0 HA ARG A 13 6.322 0.263 -0.535 1.00 0.00 H new ATOM 0 HB2 ARG A 13 7.642 -1.843 -0.742 1.00 0.00 H new ATOM 0 HB3 ARG A 13 7.741 -1.582 -2.472 1.00 0.00 H new ATOM 0 HG2 ARG A 13 8.971 0.538 -2.090 1.00 0.00 H new ATOM 0 HG3 ARG A 13 8.855 0.300 -0.358 1.00 0.00 H new ATOM 0 HD2 ARG A 13 11.052 -0.447 -1.220 1.00 0.00 H new ATOM 0 HD3 ARG A 13 10.163 -1.777 -0.506 1.00 0.00 H new ATOM 0 HE ARG A 13 9.814 -1.471 -3.422 1.00 0.00 H new ATOM 0 HH11 ARG A 13 11.794 -2.955 -0.877 1.00 0.00 H new ATOM 0 HH12 ARG A 13 12.274 -4.319 -1.892 1.00 0.00 H new ATOM 0 HH21 ARG A 13 10.428 -3.245 -4.690 1.00 0.00 H new ATOM 0 HH22 ARG A 13 11.506 -4.480 -4.031 1.00 0.00 H new ATOM 221 N LYS A 14 5.775 0.192 -3.788 1.00 0.00 N ATOM 222 CA LYS A 14 5.497 1.043 -4.947 1.00 0.00 C ATOM 223 C LYS A 14 4.380 2.028 -4.634 1.00 0.00 C ATOM 224 O LYS A 14 4.438 3.171 -5.039 1.00 0.00 O ATOM 225 CB LYS A 14 5.124 0.220 -6.189 1.00 0.00 C ATOM 226 CG LYS A 14 6.250 -0.624 -6.762 1.00 0.00 C ATOM 227 CD LYS A 14 7.396 0.228 -7.324 1.00 0.00 C ATOM 228 CE LYS A 14 6.975 1.040 -8.547 1.00 0.00 C ATOM 229 NZ LYS A 14 8.106 1.809 -9.118 1.00 0.00 N ATOM 0 H LYS A 14 5.593 -0.800 -3.942 1.00 0.00 H new ATOM 0 HA LYS A 14 6.414 1.590 -5.167 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.291 -0.436 -5.935 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.769 0.900 -6.964 1.00 0.00 H new ATOM 0 HG2 LYS A 14 6.638 -1.282 -5.985 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.855 -1.263 -7.552 1.00 0.00 H new ATOM 0 HD2 LYS A 14 7.756 0.905 -6.549 1.00 0.00 H new ATOM 0 HD3 LYS A 14 8.230 -0.421 -7.592 1.00 0.00 H new ATOM 0 HE2 LYS A 14 6.572 0.370 -9.306 1.00 0.00 H new ATOM 0 HE3 LYS A 14 6.174 1.725 -8.269 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 7.778 2.346 -9.946 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 8.475 2.467 -8.402 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 8.860 1.154 -9.407 1.00 0.00 H new ATOM 243 N TYR A 15 3.376 1.587 -3.895 1.00 0.00 N ATOM 244 CA TYR A 15 2.274 2.463 -3.508 1.00 0.00 C ATOM 245 C TYR A 15 2.768 3.535 -2.531 1.00 0.00 C ATOM 246 O TYR A 15 2.363 4.695 -2.606 1.00 0.00 O ATOM 247 CB TYR A 15 1.100 1.670 -2.901 1.00 0.00 C ATOM 248 CG TYR A 15 0.519 0.588 -3.801 1.00 0.00 C ATOM 249 CD1 TYR A 15 0.478 0.736 -5.183 1.00 0.00 C ATOM 250 CD2 TYR A 15 0.009 -0.584 -3.257 1.00 0.00 C ATOM 251 CE1 TYR A 15 -0.042 -0.249 -5.989 1.00 0.00 C ATOM 252 CE2 TYR A 15 -0.517 -1.573 -4.061 1.00 0.00 C ATOM 253 CZ TYR A 15 -0.537 -1.401 -5.424 1.00 0.00 C ATOM 254 OH TYR A 15 -1.047 -2.388 -6.229 1.00 0.00 O ATOM 0 H TYR A 15 3.298 0.630 -3.550 1.00 0.00 H new ATOM 0 HA TYR A 15 1.903 2.951 -4.409 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.435 1.208 -1.973 1.00 0.00 H new ATOM 0 HB3 TYR A 15 0.306 2.369 -2.640 1.00 0.00 H new ATOM 0 HD1 TYR A 15 0.861 1.641 -5.631 1.00 0.00 H new ATOM 0 HD2 TYR A 15 0.025 -0.723 -2.186 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -0.062 -0.119 -7.061 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -0.911 -2.478 -3.622 1.00 0.00 H new ATOM 0 HH TYR A 15 -1.354 -3.136 -5.675 1.00 0.00 H new ATOM 264 N LYS A 16 3.669 3.141 -1.644 1.00 0.00 N ATOM 265 CA LYS A 16 4.295 4.059 -0.683 1.00 0.00 C ATOM 266 C LYS A 16 5.208 5.038 -1.399 1.00 0.00 C ATOM 267 O LYS A 16 5.466 6.140 -0.923 1.00 0.00 O ATOM 268 CB LYS A 16 5.085 3.273 0.369 1.00 0.00 C ATOM 269 CG LYS A 16 4.207 2.416 1.251 1.00 0.00 C ATOM 270 CD LYS A 16 5.003 1.548 2.196 1.00 0.00 C ATOM 271 CE LYS A 16 4.068 0.787 3.114 1.00 0.00 C ATOM 272 NZ LYS A 16 4.786 -0.031 4.113 1.00 0.00 N ATOM 0 H LYS A 16 3.992 2.177 -1.564 1.00 0.00 H new ATOM 0 HA LYS A 16 3.507 4.621 -0.182 1.00 0.00 H new ATOM 0 HB2 LYS A 16 5.815 2.638 -0.133 1.00 0.00 H new ATOM 0 HB3 LYS A 16 5.644 3.971 0.992 1.00 0.00 H new ATOM 0 HG2 LYS A 16 3.541 3.058 1.827 1.00 0.00 H new ATOM 0 HG3 LYS A 16 3.578 1.783 0.625 1.00 0.00 H new ATOM 0 HD2 LYS A 16 5.618 0.849 1.630 1.00 0.00 H new ATOM 0 HD3 LYS A 16 5.682 2.165 2.785 1.00 0.00 H new ATOM 0 HE2 LYS A 16 3.418 1.494 3.630 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.426 0.141 2.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 4.098 -0.529 4.713 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 5.387 -0.726 3.626 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 5.379 0.585 4.705 1.00 0.00 H new ATOM 286 N GLU A 17 5.698 4.615 -2.531 1.00 0.00 N ATOM 287 CA GLU A 17 6.530 5.432 -3.366 1.00 0.00 C ATOM 288 C GLU A 17 5.656 6.422 -4.157 1.00 0.00 C ATOM 289 O GLU A 17 5.795 7.640 -4.036 1.00 0.00 O ATOM 290 CB GLU A 17 7.278 4.517 -4.344 1.00 0.00 C ATOM 291 CG GLU A 17 8.432 5.165 -5.059 1.00 0.00 C ATOM 292 CD GLU A 17 9.493 5.588 -4.100 1.00 0.00 C ATOM 293 OE1 GLU A 17 10.112 4.706 -3.458 1.00 0.00 O ATOM 294 OE2 GLU A 17 9.737 6.797 -3.969 1.00 0.00 O ATOM 0 H GLU A 17 5.528 3.681 -2.903 1.00 0.00 H new ATOM 0 HA GLU A 17 7.238 5.993 -2.756 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.649 3.650 -3.797 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.571 4.147 -5.086 1.00 0.00 H new ATOM 0 HG2 GLU A 17 8.851 4.468 -5.785 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.077 6.031 -5.617 1.00 0.00 H new ATOM 301 N GLU A 18 4.721 5.867 -4.905 1.00 0.00 N ATOM 302 CA GLU A 18 3.896 6.603 -5.843 1.00 0.00 C ATOM 303 C GLU A 18 2.853 7.490 -5.149 1.00 0.00 C ATOM 304 O GLU A 18 2.746 8.686 -5.439 1.00 0.00 O ATOM 305 CB GLU A 18 3.170 5.609 -6.759 1.00 0.00 C ATOM 306 CG GLU A 18 2.559 6.232 -7.996 1.00 0.00 C ATOM 307 CD GLU A 18 3.613 6.639 -8.995 1.00 0.00 C ATOM 308 OE1 GLU A 18 4.275 7.676 -8.806 1.00 0.00 O ATOM 309 OE2 GLU A 18 3.804 5.917 -9.986 1.00 0.00 O ATOM 0 H GLU A 18 4.510 4.870 -4.876 1.00 0.00 H new ATOM 0 HA GLU A 18 4.557 7.257 -6.412 1.00 0.00 H new ATOM 0 HB2 GLU A 18 3.874 4.835 -7.066 1.00 0.00 H new ATOM 0 HB3 GLU A 18 2.383 5.116 -6.189 1.00 0.00 H new ATOM 0 HG2 GLU A 18 1.873 5.523 -8.459 1.00 0.00 H new ATOM 0 HG3 GLU A 18 1.971 7.105 -7.711 1.00 0.00 H new ATOM 316 N TYR A 19 2.093 6.917 -4.245 1.00 0.00 N ATOM 317 CA TYR A 19 0.981 7.631 -3.640 1.00 0.00 C ATOM 318 C TYR A 19 1.397 8.390 -2.412 1.00 0.00 C ATOM 319 O TYR A 19 1.048 9.555 -2.249 1.00 0.00 O ATOM 320 CB TYR A 19 -0.180 6.686 -3.320 1.00 0.00 C ATOM 321 CG TYR A 19 -0.739 5.989 -4.535 1.00 0.00 C ATOM 322 CD1 TYR A 19 -1.419 6.702 -5.507 1.00 0.00 C ATOM 323 CD2 TYR A 19 -0.589 4.623 -4.709 1.00 0.00 C ATOM 324 CE1 TYR A 19 -1.930 6.079 -6.617 1.00 0.00 C ATOM 325 CE2 TYR A 19 -1.099 3.990 -5.820 1.00 0.00 C ATOM 326 CZ TYR A 19 -1.767 4.724 -6.771 1.00 0.00 C ATOM 327 OH TYR A 19 -2.285 4.099 -7.874 1.00 0.00 O ATOM 0 H TYR A 19 2.219 5.962 -3.910 1.00 0.00 H new ATOM 0 HA TYR A 19 0.639 8.359 -4.376 1.00 0.00 H new ATOM 0 HB2 TYR A 19 0.158 5.937 -2.604 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -0.976 7.252 -2.837 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -1.550 7.768 -5.389 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -0.064 4.046 -3.962 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -2.458 6.651 -7.366 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -0.975 2.924 -5.944 1.00 0.00 H new ATOM 0 HH TYR A 19 -2.082 3.141 -7.833 1.00 0.00 H new ATOM 351 N CYS A 21 1.444 8.074 1.712 1.00 0.00 N ATOM 352 CA CYS A 21 0.996 7.411 2.910 1.00 0.00 C ATOM 353 C CYS A 21 -0.035 6.361 2.560 1.00 0.00 C ATOM 354 O CYS A 21 -1.185 6.679 2.257 1.00 0.00 O ATOM 355 CB CYS A 21 0.393 8.444 3.889 1.00 0.00 C ATOM 356 SG CYS A 21 -0.461 7.744 5.360 1.00 0.00 S ATOM 0 HA CYS A 21 1.846 6.926 3.390 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.192 9.100 4.234 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.316 9.065 3.342 1.00 0.00 H new ATOM 0 HG CYS A 21 -0.918 8.712 6.098 1.00 0.00 H new ATOM 361 N VAL A 22 0.382 5.127 2.515 1.00 0.00 N ATOM 362 CA VAL A 22 -0.531 4.039 2.296 1.00 0.00 C ATOM 363 C VAL A 22 -0.277 2.975 3.354 1.00 0.00 C ATOM 364 O VAL A 22 0.867 2.799 3.814 1.00 0.00 O ATOM 365 CB VAL A 22 -0.454 3.424 0.850 1.00 0.00 C ATOM 366 CG1 VAL A 22 -0.637 4.486 -0.225 1.00 0.00 C ATOM 367 CG2 VAL A 22 0.823 2.654 0.617 1.00 0.00 C ATOM 0 H VAL A 22 1.356 4.847 2.628 1.00 0.00 H new ATOM 0 HA VAL A 22 -1.543 4.435 2.381 1.00 0.00 H new ATOM 0 HB VAL A 22 -1.281 2.717 0.779 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -0.577 4.021 -1.209 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -1.611 4.960 -0.106 1.00 0.00 H new ATOM 0 HG13 VAL A 22 0.146 5.238 -0.131 1.00 0.00 H new ATOM 0 HG21 VAL A 22 0.825 2.251 -0.396 1.00 0.00 H new ATOM 0 HG22 VAL A 22 1.677 3.319 0.745 1.00 0.00 H new ATOM 0 HG23 VAL A 22 0.890 1.835 1.334 1.00 0.00 H new ATOM 377 N ARG A 23 -1.314 2.313 3.770 1.00 0.00 N ATOM 378 CA ARG A 23 -1.217 1.312 4.803 1.00 0.00 C ATOM 379 C ARG A 23 -1.781 0.007 4.303 1.00 0.00 C ATOM 380 O ARG A 23 -2.985 -0.118 4.055 1.00 0.00 O ATOM 381 CB ARG A 23 -1.930 1.782 6.085 1.00 0.00 C ATOM 382 CG ARG A 23 -1.320 3.052 6.660 1.00 0.00 C ATOM 383 CD ARG A 23 -2.055 3.579 7.881 1.00 0.00 C ATOM 384 NE ARG A 23 -1.413 4.814 8.362 1.00 0.00 N ATOM 385 CZ ARG A 23 -1.847 5.611 9.347 1.00 0.00 C ATOM 386 NH1 ARG A 23 -2.990 5.355 9.968 1.00 0.00 N ATOM 387 NH2 ARG A 23 -1.132 6.678 9.689 1.00 0.00 N ATOM 0 H ARG A 23 -2.257 2.448 3.405 1.00 0.00 H new ATOM 0 HA ARG A 23 -0.168 1.157 5.054 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.984 1.955 5.868 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.885 0.990 6.833 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -0.281 2.858 6.927 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -1.312 3.823 5.890 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -3.098 3.775 7.631 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -2.052 2.827 8.670 1.00 0.00 H new ATOM 0 HE ARG A 23 -0.548 5.091 7.897 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -3.547 4.545 9.697 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -3.312 5.968 10.717 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -0.260 6.885 9.202 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -1.456 7.290 10.438 1.00 0.00 H new