USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 203 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 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 164:sc= -0.0592 (180deg=-0.313) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -0.0168 K(o=-0.017,f=-0.97) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 29 N LYS A 3 -3.083 6.933 -0.381 1.00 0.00 N ATOM 30 CA LYS A 3 -2.342 6.155 -1.359 1.00 0.00 C ATOM 31 C LYS A 3 -2.049 4.765 -0.826 1.00 0.00 C ATOM 32 O LYS A 3 -2.142 3.799 -1.553 1.00 0.00 O ATOM 33 CB LYS A 3 -1.046 6.856 -1.820 1.00 0.00 C ATOM 34 CG LYS A 3 -0.298 6.068 -2.892 1.00 0.00 C ATOM 35 CD LYS A 3 0.880 6.830 -3.472 1.00 0.00 C ATOM 36 CE LYS A 3 1.639 5.962 -4.467 1.00 0.00 C ATOM 37 NZ LYS A 3 2.750 6.682 -5.111 1.00 0.00 N ATOM 0 HA LYS A 3 -2.977 6.066 -2.241 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -1.291 7.845 -2.207 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -0.392 7.003 -0.960 1.00 0.00 H new ATOM 0 HG2 LYS A 3 0.057 5.130 -2.465 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -0.989 5.811 -3.695 1.00 0.00 H new ATOM 0 HD2 LYS A 3 0.527 7.736 -3.965 1.00 0.00 H new ATOM 0 HD3 LYS A 3 1.548 7.143 -2.670 1.00 0.00 H new ATOM 0 HE2 LYS A 3 2.029 5.083 -3.954 1.00 0.00 H new ATOM 0 HE3 LYS A 3 0.950 5.605 -5.232 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 3.234 6.048 -5.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 2.378 7.506 -5.624 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 3.424 7.001 -4.386 1.00 0.00 H new ATOM 51 N CYS A 4 -1.762 4.672 0.453 1.00 0.00 N ATOM 52 CA CYS A 4 -1.492 3.393 1.082 1.00 0.00 C ATOM 53 C CYS A 4 -2.737 2.501 1.023 1.00 0.00 C ATOM 54 O CYS A 4 -2.652 1.314 0.718 1.00 0.00 O ATOM 55 CB CYS A 4 -1.045 3.592 2.529 1.00 0.00 C ATOM 56 SG CYS A 4 -0.593 2.052 3.384 1.00 0.00 S ATOM 0 H CYS A 4 -1.709 5.471 1.084 1.00 0.00 H new ATOM 0 HA CYS A 4 -0.685 2.901 0.539 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -0.190 4.268 2.544 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -1.847 4.080 3.082 1.00 0.00 H new ATOM 61 N LYS A 5 -3.898 3.105 1.234 1.00 0.00 N ATOM 62 CA LYS A 5 -5.158 2.379 1.209 1.00 0.00 C ATOM 63 C LYS A 5 -5.484 1.951 -0.220 1.00 0.00 C ATOM 64 O LYS A 5 -6.000 0.852 -0.451 1.00 0.00 O ATOM 65 CB LYS A 5 -6.285 3.246 1.792 1.00 0.00 C ATOM 66 CG LYS A 5 -6.053 3.670 3.247 1.00 0.00 C ATOM 67 CD LYS A 5 -6.091 2.494 4.223 1.00 0.00 C ATOM 68 CE LYS A 5 -7.499 1.937 4.385 1.00 0.00 C ATOM 69 NZ LYS A 5 -7.520 0.741 5.248 1.00 0.00 N ATOM 0 H LYS A 5 -3.992 4.102 1.425 1.00 0.00 H new ATOM 0 HA LYS A 5 -5.066 1.485 1.825 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -6.398 4.139 1.177 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.223 2.695 1.730 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -5.087 4.169 3.325 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -6.812 4.398 3.533 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -5.427 1.706 3.868 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -5.714 2.815 5.194 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -8.146 2.704 4.811 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -7.905 1.685 3.405 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -8.496 0.392 5.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -6.923 -0.000 4.829 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -7.156 0.987 6.191 1.00 0.00 H new ATOM 83 N GLU A 6 -5.147 2.802 -1.173 1.00 0.00 N ATOM 84 CA GLU A 6 -5.365 2.505 -2.558 1.00 0.00 C ATOM 85 C GLU A 6 -4.388 1.411 -3.024 1.00 0.00 C ATOM 86 O GLU A 6 -4.758 0.531 -3.788 1.00 0.00 O ATOM 87 CB GLU A 6 -5.268 3.783 -3.408 1.00 0.00 C ATOM 88 CG GLU A 6 -5.632 3.575 -4.862 1.00 0.00 C ATOM 89 CD GLU A 6 -5.795 4.866 -5.635 1.00 0.00 C ATOM 90 OE1 GLU A 6 -4.899 5.228 -6.424 1.00 0.00 O ATOM 91 OE2 GLU A 6 -6.837 5.531 -5.493 1.00 0.00 O ATOM 0 H GLU A 6 -4.718 3.711 -0.999 1.00 0.00 H new ATOM 0 HA GLU A 6 -6.375 2.116 -2.690 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -5.925 4.542 -2.983 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -4.251 4.172 -3.349 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -4.860 2.971 -5.339 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -6.561 3.008 -4.918 1.00 0.00 H new ATOM 98 N LEU A 7 -3.154 1.448 -2.526 1.00 0.00 N ATOM 99 CA LEU A 7 -2.166 0.412 -2.838 1.00 0.00 C ATOM 100 C LEU A 7 -2.576 -0.920 -2.219 1.00 0.00 C ATOM 101 O LEU A 7 -2.357 -1.968 -2.802 1.00 0.00 O ATOM 102 CB LEU A 7 -0.756 0.807 -2.381 1.00 0.00 C ATOM 103 CG LEU A 7 -0.147 2.055 -3.038 1.00 0.00 C ATOM 104 CD1 LEU A 7 1.229 2.330 -2.479 1.00 0.00 C ATOM 105 CD2 LEU A 7 -0.080 1.910 -4.550 1.00 0.00 C ATOM 0 H LEU A 7 -2.813 2.182 -1.905 1.00 0.00 H new ATOM 0 HA LEU A 7 -2.138 0.304 -3.922 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -0.779 0.966 -1.303 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -0.089 -0.035 -2.565 1.00 0.00 H new ATOM 0 HG LEU A 7 -0.797 2.899 -2.809 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.645 3.217 -2.956 1.00 0.00 H new ATOM 0 HD12 LEU A 7 1.159 2.495 -1.404 1.00 0.00 H new ATOM 0 HD13 LEU A 7 1.878 1.476 -2.673 1.00 0.00 H new ATOM 0 HD21 LEU A 7 0.356 2.810 -4.983 1.00 0.00 H new ATOM 0 HD22 LEU A 7 0.537 1.049 -4.806 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -1.085 1.767 -4.947 1.00 0.00 H new ATOM 117 N LYS A 8 -3.188 -0.855 -1.044 1.00 0.00 N ATOM 118 CA LYS A 8 -3.759 -2.029 -0.366 1.00 0.00 C ATOM 119 C LYS A 8 -4.834 -2.669 -1.254 1.00 0.00 C ATOM 120 O LYS A 8 -4.993 -3.895 -1.296 1.00 0.00 O ATOM 121 CB LYS A 8 -4.376 -1.592 0.982 1.00 0.00 C ATOM 122 CG LYS A 8 -5.212 -2.656 1.713 1.00 0.00 C ATOM 123 CD LYS A 8 -4.403 -3.861 2.174 1.00 0.00 C ATOM 124 CE LYS A 8 -3.378 -3.480 3.225 1.00 0.00 C ATOM 125 NZ LYS A 8 -2.712 -4.659 3.776 1.00 0.00 N ATOM 0 H LYS A 8 -3.307 0.015 -0.525 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.973 -2.762 -0.181 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.570 -1.274 1.643 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -5.006 -0.720 0.806 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -5.690 -2.198 2.579 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -6.009 -2.996 1.052 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -5.075 -4.617 2.579 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.898 -4.309 1.318 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.636 -2.813 2.786 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.867 -2.928 4.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.018 -4.363 4.491 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.418 -5.283 4.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.226 -5.171 3.013 1.00 0.00 H new ATOM 139 N LYS A 9 -5.555 -1.827 -1.964 1.00 0.00 N ATOM 140 CA LYS A 9 -6.585 -2.269 -2.867 1.00 0.00 C ATOM 141 C LYS A 9 -5.956 -2.829 -4.134 1.00 0.00 C ATOM 142 O LYS A 9 -6.401 -3.842 -4.658 1.00 0.00 O ATOM 143 CB LYS A 9 -7.534 -1.110 -3.204 1.00 0.00 C ATOM 144 CG LYS A 9 -8.650 -1.482 -4.159 1.00 0.00 C ATOM 145 CD LYS A 9 -9.607 -0.329 -4.384 1.00 0.00 C ATOM 146 CE LYS A 9 -10.742 -0.728 -5.313 1.00 0.00 C ATOM 147 NZ LYS A 9 -11.538 -1.857 -4.773 1.00 0.00 N ATOM 0 H LYS A 9 -5.439 -0.814 -1.928 1.00 0.00 H new ATOM 0 HA LYS A 9 -7.165 -3.056 -2.385 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -7.972 -0.733 -2.280 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.955 -0.295 -3.638 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -8.224 -1.792 -5.113 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -9.198 -2.337 -3.762 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -10.015 -0.000 -3.428 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -9.067 0.517 -4.808 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -11.395 0.130 -5.475 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -10.333 -1.006 -6.285 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -12.442 -1.920 -5.284 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -11.009 -2.744 -4.894 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -11.723 -1.699 -3.762 1.00 0.00 H new ATOM 161 N ARG A 10 -4.912 -2.164 -4.608 1.00 0.00 N ATOM 162 CA ARG A 10 -4.213 -2.570 -5.817 1.00 0.00 C ATOM 163 C ARG A 10 -3.485 -3.883 -5.631 1.00 0.00 C ATOM 164 O ARG A 10 -3.377 -4.673 -6.565 1.00 0.00 O ATOM 165 CB ARG A 10 -3.198 -1.525 -6.271 1.00 0.00 C ATOM 166 CG ARG A 10 -3.758 -0.173 -6.633 1.00 0.00 C ATOM 167 CD ARG A 10 -2.657 0.723 -7.168 1.00 0.00 C ATOM 168 NE ARG A 10 -3.085 2.116 -7.302 1.00 0.00 N ATOM 169 CZ ARG A 10 -2.285 3.126 -7.692 1.00 0.00 C ATOM 170 NH1 ARG A 10 -1.063 2.876 -8.146 1.00 0.00 N ATOM 171 NH2 ARG A 10 -2.711 4.376 -7.626 1.00 0.00 N ATOM 0 H ARG A 10 -4.527 -1.329 -4.166 1.00 0.00 H new ATOM 0 HA ARG A 10 -4.985 -2.681 -6.578 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.464 -1.391 -5.476 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.664 -1.918 -7.136 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -4.542 -0.285 -7.382 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -4.217 0.285 -5.757 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -1.796 0.673 -6.501 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.330 0.351 -8.139 1.00 0.00 H new ATOM 0 HE ARG A 10 -4.057 2.337 -7.085 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -0.726 1.915 -8.201 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -0.461 3.645 -8.440 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -3.649 4.578 -7.279 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -2.102 5.139 -7.922 1.00 0.00 H new ATOM 185 N TYR A 11 -2.952 -4.108 -4.451 1.00 0.00 N ATOM 186 CA TYR A 11 -2.194 -5.309 -4.210 1.00 0.00 C ATOM 187 C TYR A 11 -2.665 -6.002 -2.931 1.00 0.00 C ATOM 188 O TYR A 11 -2.094 -5.794 -1.859 1.00 0.00 O ATOM 189 CB TYR A 11 -0.702 -4.995 -4.094 1.00 0.00 C ATOM 190 CG TYR A 11 -0.139 -4.102 -5.178 1.00 0.00 C ATOM 191 CD1 TYR A 11 0.302 -4.620 -6.381 1.00 0.00 C ATOM 192 CD2 TYR A 11 -0.040 -2.729 -4.982 1.00 0.00 C ATOM 193 CE1 TYR A 11 0.822 -3.798 -7.353 1.00 0.00 C ATOM 194 CE2 TYR A 11 0.477 -1.906 -5.950 1.00 0.00 C ATOM 195 CZ TYR A 11 0.906 -2.446 -7.132 1.00 0.00 C ATOM 196 OH TYR A 11 1.424 -1.637 -8.097 1.00 0.00 O ATOM 0 H TYR A 11 -3.030 -3.480 -3.651 1.00 0.00 H new ATOM 0 HA TYR A 11 -2.355 -5.975 -5.057 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.522 -4.523 -3.128 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.149 -5.934 -4.098 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.237 -5.683 -6.560 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.377 -2.302 -4.049 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.164 -4.215 -8.289 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.545 -0.841 -5.781 1.00 0.00 H new ATOM 0 HH TYR A 11 1.413 -0.708 -7.786 1.00 0.00 H new ATOM 206 N PRO A 12 -3.736 -6.809 -3.011 1.00 0.00 N ATOM 207 CA PRO A 12 -4.261 -7.528 -1.851 1.00 0.00 C ATOM 208 C PRO A 12 -3.337 -8.670 -1.421 1.00 0.00 C ATOM 209 O PRO A 12 -3.245 -9.011 -0.235 1.00 0.00 O ATOM 210 CB PRO A 12 -5.604 -8.098 -2.350 1.00 0.00 C ATOM 211 CG PRO A 12 -5.880 -7.391 -3.636 1.00 0.00 C ATOM 212 CD PRO A 12 -4.545 -7.060 -4.215 1.00 0.00 C ATOM 0 HA PRO A 12 -4.356 -6.878 -0.981 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.542 -9.176 -2.499 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -6.399 -7.922 -1.626 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.454 -8.023 -4.314 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -6.467 -6.488 -3.467 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -4.145 -7.881 -4.810 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -4.589 -6.186 -4.865 1.00 0.00 H new ATOM 220 N ASN A 13 -2.632 -9.235 -2.381 1.00 0.00 N ATOM 221 CA ASN A 13 -1.763 -10.379 -2.132 1.00 0.00 C ATOM 222 C ASN A 13 -0.324 -9.953 -1.942 1.00 0.00 C ATOM 223 O ASN A 13 0.583 -10.787 -1.883 1.00 0.00 O ATOM 224 CB ASN A 13 -1.867 -11.425 -3.259 1.00 0.00 C ATOM 225 CG ASN A 13 -3.203 -12.139 -3.296 1.00 0.00 C ATOM 226 OD1 ASN A 13 -3.854 -12.322 -2.268 1.00 0.00 O ATOM 227 ND2 ASN A 13 -3.622 -12.548 -4.460 1.00 0.00 N ATOM 0 H ASN A 13 -2.642 -8.920 -3.351 1.00 0.00 H new ATOM 0 HA ASN A 13 -2.106 -10.841 -1.206 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -1.699 -10.933 -4.217 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -1.073 -12.162 -3.135 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -4.514 -13.036 -4.538 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -3.058 -12.380 -5.293 1.00 0.00 H new ATOM 234 N CYS A 14 -0.109 -8.678 -1.827 1.00 0.00 N ATOM 235 CA CYS A 14 1.220 -8.164 -1.609 1.00 0.00 C ATOM 236 C CYS A 14 1.248 -7.452 -0.279 1.00 0.00 C ATOM 237 O CYS A 14 0.208 -7.313 0.380 1.00 0.00 O ATOM 238 CB CYS A 14 1.624 -7.197 -2.713 1.00 0.00 C ATOM 239 SG CYS A 14 1.588 -7.884 -4.406 1.00 0.00 S ATOM 0 H CYS A 14 -0.838 -7.966 -1.880 1.00 0.00 H new ATOM 0 HA CYS A 14 1.926 -8.995 -1.615 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.962 -6.332 -2.676 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.632 -6.836 -2.506 1.00 0.00 H new ATOM 244 N GLU A 15 2.404 -7.044 0.142 1.00 0.00 N ATOM 245 CA GLU A 15 2.529 -6.301 1.349 1.00 0.00 C ATOM 246 C GLU A 15 3.075 -4.922 1.054 1.00 0.00 C ATOM 247 O GLU A 15 4.231 -4.772 0.647 1.00 0.00 O ATOM 248 CB GLU A 15 3.409 -7.023 2.372 1.00 0.00 C ATOM 249 CG GLU A 15 3.613 -6.247 3.674 1.00 0.00 C ATOM 250 CD GLU A 15 2.333 -5.996 4.455 1.00 0.00 C ATOM 251 OE1 GLU A 15 1.332 -5.525 3.883 1.00 0.00 O ATOM 252 OE2 GLU A 15 2.331 -6.207 5.682 1.00 0.00 O ATOM 0 H GLU A 15 3.284 -7.218 -0.343 1.00 0.00 H new ATOM 0 HA GLU A 15 1.536 -6.205 1.788 1.00 0.00 H new ATOM 0 HB2 GLU A 15 2.961 -7.990 2.603 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.382 -7.222 1.923 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.310 -6.797 4.307 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.079 -5.289 3.444 1.00 0.00 H new ATOM 259 N VAL A 16 2.245 -3.931 1.202 1.00 0.00 N ATOM 260 CA VAL A 16 2.670 -2.589 1.020 1.00 0.00 C ATOM 261 C VAL A 16 3.076 -1.981 2.362 1.00 0.00 C ATOM 262 O VAL A 16 2.297 -1.941 3.332 1.00 0.00 O ATOM 263 CB VAL A 16 1.640 -1.710 0.227 1.00 0.00 C ATOM 264 CG1 VAL A 16 0.272 -1.659 0.891 1.00 0.00 C ATOM 265 CG2 VAL A 16 2.187 -0.309 -0.015 1.00 0.00 C ATOM 0 H VAL A 16 1.262 -4.037 1.451 1.00 0.00 H new ATOM 0 HA VAL A 16 3.552 -2.605 0.380 1.00 0.00 H new ATOM 0 HB VAL A 16 1.497 -2.195 -0.739 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.398 -1.037 0.297 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -0.136 -2.667 0.961 1.00 0.00 H new ATOM 0 HG13 VAL A 16 0.369 -1.236 1.891 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.453 0.278 -0.566 1.00 0.00 H new ATOM 0 HG22 VAL A 16 2.392 0.172 0.942 1.00 0.00 H new ATOM 0 HG23 VAL A 16 3.109 -0.373 -0.594 1.00 0.00 H new ATOM 275 N ARG A 17 4.318 -1.612 2.429 1.00 0.00 N ATOM 276 CA ARG A 17 4.915 -1.010 3.589 1.00 0.00 C ATOM 277 C ARG A 17 4.822 0.485 3.435 1.00 0.00 C ATOM 278 O ARG A 17 5.467 1.071 2.554 1.00 0.00 O ATOM 279 CB ARG A 17 6.374 -1.452 3.687 1.00 0.00 C ATOM 280 CG ARG A 17 6.540 -2.956 3.804 1.00 0.00 C ATOM 281 CD ARG A 17 7.988 -3.375 3.668 1.00 0.00 C ATOM 282 NE ARG A 17 8.145 -4.821 3.856 1.00 0.00 N ATOM 283 CZ ARG A 17 9.141 -5.568 3.359 1.00 0.00 C ATOM 284 NH1 ARG A 17 9.996 -5.061 2.490 1.00 0.00 N ATOM 285 NH2 ARG A 17 9.234 -6.838 3.689 1.00 0.00 N ATOM 0 H ARG A 17 4.969 -1.724 1.652 1.00 0.00 H new ATOM 0 HA ARG A 17 4.400 -1.316 4.500 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.912 -1.102 2.806 1.00 0.00 H new ATOM 0 HB3 ARG A 17 6.834 -0.974 4.552 1.00 0.00 H new ATOM 0 HG2 ARG A 17 6.154 -3.290 4.767 1.00 0.00 H new ATOM 0 HG3 ARG A 17 5.946 -3.448 3.034 1.00 0.00 H new ATOM 0 HD2 ARG A 17 8.360 -3.092 2.683 1.00 0.00 H new ATOM 0 HD3 ARG A 17 8.593 -2.843 4.402 1.00 0.00 H new ATOM 0 HE ARG A 17 7.436 -5.299 4.412 1.00 0.00 H new ATOM 0 HH11 ARG A 17 9.903 -4.091 2.190 1.00 0.00 H new ATOM 0 HH12 ARG A 17 10.750 -5.640 2.119 1.00 0.00 H new ATOM 0 HH21 ARG A 17 8.549 -7.252 4.322 1.00 0.00 H new ATOM 0 HH22 ARG A 17 9.991 -7.409 3.312 1.00 0.00 H new ATOM 299 N CYS A 18 4.006 1.089 4.232 1.00 0.00 N ATOM 300 CA CYS A 18 3.757 2.496 4.129 1.00 0.00 C ATOM 301 C CYS A 18 4.367 3.226 5.301 1.00 0.00 C ATOM 302 O CYS A 18 4.199 2.821 6.452 1.00 0.00 O ATOM 303 CB CYS A 18 2.256 2.754 4.106 1.00 0.00 C ATOM 304 SG CYS A 18 1.345 1.777 2.865 1.00 0.00 S ATOM 0 H CYS A 18 3.489 0.623 4.978 1.00 0.00 H new ATOM 0 HA CYS A 18 4.208 2.861 3.206 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.847 2.538 5.093 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.084 3.813 3.915 1.00 0.00 H new ATOM 309 N ASP A 19 5.103 4.256 5.005 1.00 0.00 N ATOM 310 CA ASP A 19 5.656 5.140 6.006 1.00 0.00 C ATOM 311 C ASP A 19 5.573 6.580 5.497 1.00 0.00 C ATOM 312 O ASP A 19 6.517 7.114 4.919 1.00 0.00 O ATOM 313 CB ASP A 19 7.091 4.746 6.403 1.00 0.00 C ATOM 314 CG ASP A 19 7.717 5.699 7.401 1.00 0.00 C ATOM 315 OD1 ASP A 19 8.767 6.301 7.091 1.00 0.00 O ATOM 316 OD2 ASP A 19 7.170 5.881 8.510 1.00 0.00 O ATOM 0 H ASP A 19 5.344 4.516 4.048 1.00 0.00 H new ATOM 0 HA ASP A 19 5.067 5.052 6.919 1.00 0.00 H new ATOM 0 HB2 ASP A 19 7.081 3.742 6.826 1.00 0.00 H new ATOM 0 HB3 ASP A 19 7.712 4.708 5.508 1.00 0.00 H new ATOM 335 N PRO A 21 5.311 9.428 3.180 1.00 0.00 N ATOM 336 CA PRO A 21 5.633 9.541 1.752 1.00 0.00 C ATOM 337 C PRO A 21 6.351 8.290 1.220 1.00 0.00 C ATOM 338 O PRO A 21 6.826 8.268 0.078 1.00 0.00 O ATOM 339 CB PRO A 21 6.589 10.730 1.716 1.00 0.00 C ATOM 340 CG PRO A 21 7.242 10.715 3.053 1.00 0.00 C ATOM 341 CD PRO A 21 6.183 10.277 4.010 1.00 0.00 C ATOM 0 HA PRO A 21 4.741 9.655 1.136 1.00 0.00 H new ATOM 0 HB2 PRO A 21 7.321 10.628 0.914 1.00 0.00 H new ATOM 0 HB3 PRO A 21 6.055 11.665 1.544 1.00 0.00 H new ATOM 0 HG2 PRO A 21 8.091 10.031 3.067 1.00 0.00 H new ATOM 0 HG3 PRO A 21 7.623 11.702 3.315 1.00 0.00 H new ATOM 0 HD2 PRO A 21 6.603 9.724 4.850 1.00 0.00 H new ATOM 0 HD3 PRO A 21 5.641 11.126 4.427 1.00 0.00 H new ATOM 349 N ARG A 22 6.433 7.261 2.038 1.00 0.00 N ATOM 350 CA ARG A 22 7.147 6.061 1.655 1.00 0.00 C ATOM 351 C ARG A 22 6.177 4.925 1.459 1.00 0.00 C ATOM 352 O ARG A 22 5.408 4.604 2.362 1.00 0.00 O ATOM 353 CB ARG A 22 8.172 5.703 2.724 1.00 0.00 C ATOM 354 CG ARG A 22 9.231 6.773 2.942 1.00 0.00 C ATOM 355 CD ARG A 22 10.108 6.444 4.131 1.00 0.00 C ATOM 356 NE ARG A 22 10.860 5.196 3.955 1.00 0.00 N ATOM 357 CZ ARG A 22 11.075 4.290 4.922 1.00 0.00 C ATOM 358 NH1 ARG A 22 10.525 4.448 6.129 1.00 0.00 N ATOM 359 NH2 ARG A 22 11.829 3.225 4.678 1.00 0.00 N ATOM 0 H ARG A 22 6.016 7.231 2.968 1.00 0.00 H new ATOM 0 HA ARG A 22 7.669 6.241 0.715 1.00 0.00 H new ATOM 0 HB2 ARG A 22 7.653 5.521 3.665 1.00 0.00 H new ATOM 0 HB3 ARG A 22 8.663 4.770 2.446 1.00 0.00 H new ATOM 0 HG2 ARG A 22 9.847 6.866 2.048 1.00 0.00 H new ATOM 0 HG3 ARG A 22 8.749 7.738 3.099 1.00 0.00 H new ATOM 0 HD2 ARG A 22 10.807 7.263 4.299 1.00 0.00 H new ATOM 0 HD3 ARG A 22 9.488 6.366 5.024 1.00 0.00 H new ATOM 0 HE ARG A 22 11.247 5.003 3.031 1.00 0.00 H new ATOM 0 HH11 ARG A 22 9.938 5.260 6.320 1.00 0.00 H new ATOM 0 HH12 ARG A 22 10.692 3.756 6.860 1.00 0.00 H new ATOM 0 HH21 ARG A 22 12.245 3.095 3.756 1.00 0.00 H new ATOM 0 HH22 ARG A 22 11.992 2.537 5.413 1.00 0.00 H new ATOM 373 N TYR A 23 6.190 4.342 0.293 1.00 0.00 N ATOM 374 CA TYR A 23 5.314 3.239 -0.031 1.00 0.00 C ATOM 375 C TYR A 23 6.120 2.194 -0.770 1.00 0.00 C ATOM 376 O TYR A 23 6.614 2.446 -1.883 1.00 0.00 O ATOM 377 CB TYR A 23 4.139 3.688 -0.923 1.00 0.00 C ATOM 378 CG TYR A 23 3.361 4.880 -0.407 1.00 0.00 C ATOM 379 CD1 TYR A 23 3.537 6.119 -0.982 1.00 0.00 C ATOM 380 CD2 TYR A 23 2.479 4.774 0.656 1.00 0.00 C ATOM 381 CE1 TYR A 23 2.872 7.223 -0.526 1.00 0.00 C ATOM 382 CE2 TYR A 23 1.799 5.880 1.120 1.00 0.00 C ATOM 383 CZ TYR A 23 2.002 7.104 0.520 1.00 0.00 C ATOM 384 OH TYR A 23 1.358 8.220 0.992 1.00 0.00 O ATOM 0 H TYR A 23 6.811 4.617 -0.468 1.00 0.00 H new ATOM 0 HA TYR A 23 4.900 2.840 0.895 1.00 0.00 H new ATOM 0 HB2 TYR A 23 4.526 3.927 -1.914 1.00 0.00 H new ATOM 0 HB3 TYR A 23 3.453 2.850 -1.043 1.00 0.00 H new ATOM 0 HD1 TYR A 23 4.218 6.221 -1.814 1.00 0.00 H new ATOM 0 HD2 TYR A 23 2.322 3.815 1.126 1.00 0.00 H new ATOM 0 HE1 TYR A 23 3.034 8.184 -0.991 1.00 0.00 H new ATOM 0 HE2 TYR A 23 1.112 5.788 1.948 1.00 0.00 H new ATOM 0 HH TYR A 23 0.773 7.969 1.737 1.00 0.00 H new ATOM 394 N GLU A 24 6.310 1.070 -0.147 1.00 0.00 N ATOM 395 CA GLU A 24 7.038 -0.021 -0.744 1.00 0.00 C ATOM 396 C GLU A 24 6.129 -1.227 -0.844 1.00 0.00 C ATOM 397 O GLU A 24 5.759 -1.810 0.170 1.00 0.00 O ATOM 398 CB GLU A 24 8.270 -0.359 0.102 1.00 0.00 C ATOM 399 CG GLU A 24 9.136 -1.480 -0.451 1.00 0.00 C ATOM 400 CD GLU A 24 10.303 -1.788 0.446 1.00 0.00 C ATOM 401 OE1 GLU A 24 10.285 -2.818 1.138 1.00 0.00 O ATOM 402 OE2 GLU A 24 11.256 -0.993 0.493 1.00 0.00 O ATOM 0 H GLU A 24 5.965 0.878 0.794 1.00 0.00 H new ATOM 0 HA GLU A 24 7.372 0.267 -1.741 1.00 0.00 H new ATOM 0 HB2 GLU A 24 8.882 0.538 0.202 1.00 0.00 H new ATOM 0 HB3 GLU A 24 7.941 -0.634 1.104 1.00 0.00 H new ATOM 0 HG2 GLU A 24 8.530 -2.377 -0.578 1.00 0.00 H new ATOM 0 HG3 GLU A 24 9.502 -1.201 -1.439 1.00 0.00 H new ATOM 409 N VAL A 25 5.738 -1.583 -2.034 1.00 0.00 N ATOM 410 CA VAL A 25 4.888 -2.724 -2.208 1.00 0.00 C ATOM 411 C VAL A 25 5.698 -3.962 -2.583 1.00 0.00 C ATOM 412 O VAL A 25 6.287 -4.065 -3.676 1.00 0.00 O ATOM 413 CB VAL A 25 3.691 -2.474 -3.173 1.00 0.00 C ATOM 414 CG1 VAL A 25 4.138 -2.023 -4.553 1.00 0.00 C ATOM 415 CG2 VAL A 25 2.818 -3.712 -3.257 1.00 0.00 C ATOM 0 H VAL A 25 5.994 -1.101 -2.896 1.00 0.00 H new ATOM 0 HA VAL A 25 4.425 -2.913 -1.239 1.00 0.00 H new ATOM 0 HB VAL A 25 3.104 -1.655 -2.758 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.264 -1.863 -5.184 1.00 0.00 H new ATOM 0 HG12 VAL A 25 4.699 -1.092 -4.468 1.00 0.00 H new ATOM 0 HG13 VAL A 25 4.772 -2.789 -4.998 1.00 0.00 H new ATOM 0 HG21 VAL A 25 1.985 -3.524 -3.934 1.00 0.00 H new ATOM 0 HG22 VAL A 25 3.408 -4.549 -3.631 1.00 0.00 H new ATOM 0 HG23 VAL A 25 2.433 -3.953 -2.266 1.00 0.00 H new ATOM 425 N HIS A 26 5.743 -4.868 -1.660 1.00 0.00 N ATOM 426 CA HIS A 26 6.494 -6.076 -1.779 1.00 0.00 C ATOM 427 C HIS A 26 5.556 -7.204 -2.210 1.00 0.00 C ATOM 428 O HIS A 26 4.586 -7.520 -1.508 1.00 0.00 O ATOM 429 CB HIS A 26 7.132 -6.377 -0.412 1.00 0.00 C ATOM 430 CG HIS A 26 8.108 -7.502 -0.402 1.00 0.00 C ATOM 431 ND1 HIS A 26 7.951 -8.650 0.339 1.00 0.00 N ATOM 432 CD2 HIS A 26 9.303 -7.610 -1.019 1.00 0.00 C ATOM 433 CE1 HIS A 26 9.034 -9.407 0.161 1.00 0.00 C ATOM 434 NE2 HIS A 26 9.894 -8.819 -0.660 1.00 0.00 N ATOM 0 H HIS A 26 5.243 -4.785 -0.775 1.00 0.00 H new ATOM 0 HA HIS A 26 7.280 -5.982 -2.528 1.00 0.00 H new ATOM 0 HB2 HIS A 26 7.635 -5.477 -0.058 1.00 0.00 H new ATOM 0 HB3 HIS A 26 6.338 -6.600 0.301 1.00 0.00 H new ATOM 0 HD2 HIS A 26 9.733 -6.876 -1.685 1.00 0.00 H new ATOM 0 HE1 HIS A 26 9.190 -10.370 0.624 1.00 0.00 H new ATOM 0 HE2 HIS A 26 10.799 -9.177 -0.965 1.00 0.00 H new ATOM 442 N CYS A 27 5.817 -7.762 -3.356 1.00 0.00 N ATOM 443 CA CYS A 27 5.012 -8.831 -3.897 1.00 0.00 C ATOM 444 C CYS A 27 5.833 -10.093 -3.989 1.00 0.00 C ATOM 445 O CYS A 27 5.576 -11.033 -3.218 1.00 0.00 O ATOM 446 CB CYS A 27 4.440 -8.466 -5.272 1.00 0.00 C ATOM 447 SG CYS A 27 3.246 -7.084 -5.265 1.00 0.00 S ATOM 448 OXT CYS A 27 6.773 -10.143 -4.810 1.00 0.00 O ATOM 0 H CYS A 27 6.600 -7.490 -3.950 1.00 0.00 H new ATOM 0 HA CYS A 27 4.170 -8.995 -3.224 1.00 0.00 H new ATOM 0 HB2 CYS A 27 5.265 -8.211 -5.937 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.953 -9.346 -5.692 1.00 0.00 H new