USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=5 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+ -174:sc= 0 (180deg=-0.0303) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 151:sc= 1.27 (180deg=0.867) USER MOD Single : A 9 LYS NZ :NH3+ 165:sc= -0.0721 (180deg=-0.36) USER MOD Single : A 11 TYR OH : rot 180:sc= 0.0881 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=-0.41) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc=-0.00199 X(o=-0.002,f=-0.034) USER MOD ----------------------------------------------------------------- ATOM 29 N LYS A 3 -3.247 7.107 -0.463 1.00 0.00 N ATOM 30 CA LYS A 3 -2.412 6.344 -1.370 1.00 0.00 C ATOM 31 C LYS A 3 -2.198 4.939 -0.837 1.00 0.00 C ATOM 32 O LYS A 3 -2.135 3.980 -1.600 1.00 0.00 O ATOM 33 CB LYS A 3 -1.068 7.048 -1.564 1.00 0.00 C ATOM 34 CG LYS A 3 -1.185 8.466 -2.107 1.00 0.00 C ATOM 35 CD LYS A 3 0.165 9.163 -2.146 1.00 0.00 C ATOM 36 CE LYS A 3 0.042 10.606 -2.619 1.00 0.00 C ATOM 37 NZ LYS A 3 -0.411 10.711 -4.022 1.00 0.00 N ATOM 0 HA LYS A 3 -2.915 6.275 -2.334 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -0.544 7.078 -0.609 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -0.455 6.458 -2.246 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -1.610 8.438 -3.110 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -1.873 9.039 -1.485 1.00 0.00 H new ATOM 0 HD2 LYS A 3 0.614 9.143 -1.153 1.00 0.00 H new ATOM 0 HD3 LYS A 3 0.836 8.619 -2.810 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -0.659 11.136 -1.975 1.00 0.00 H new ATOM 0 HE3 LYS A 3 1.007 11.101 -2.515 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -0.380 11.706 -4.323 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 0.213 10.145 -4.632 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -1.385 10.356 -4.100 1.00 0.00 H new ATOM 51 N CYS A 4 -2.171 4.817 0.467 1.00 0.00 N ATOM 52 CA CYS A 4 -1.891 3.560 1.116 1.00 0.00 C ATOM 53 C CYS A 4 -3.058 2.613 0.950 1.00 0.00 C ATOM 54 O CYS A 4 -2.879 1.479 0.538 1.00 0.00 O ATOM 55 CB CYS A 4 -1.576 3.766 2.601 1.00 0.00 C ATOM 56 SG CYS A 4 -1.217 2.222 3.509 1.00 0.00 S ATOM 0 H CYS A 4 -2.343 5.589 1.111 1.00 0.00 H new ATOM 0 HA CYS A 4 -1.013 3.121 0.643 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -0.720 4.435 2.690 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.421 4.265 3.075 1.00 0.00 H new ATOM 61 N LYS A 5 -4.264 3.098 1.219 1.00 0.00 N ATOM 62 CA LYS A 5 -5.469 2.282 1.109 1.00 0.00 C ATOM 63 C LYS A 5 -5.713 1.853 -0.318 1.00 0.00 C ATOM 64 O LYS A 5 -6.235 0.758 -0.563 1.00 0.00 O ATOM 65 CB LYS A 5 -6.694 2.996 1.691 1.00 0.00 C ATOM 66 CG LYS A 5 -6.606 3.241 3.192 1.00 0.00 C ATOM 67 CD LYS A 5 -6.526 1.930 3.965 1.00 0.00 C ATOM 68 CE LYS A 5 -6.361 2.167 5.452 1.00 0.00 C ATOM 69 NZ LYS A 5 -6.323 0.901 6.203 1.00 0.00 N ATOM 0 H LYS A 5 -4.435 4.058 1.517 1.00 0.00 H new ATOM 0 HA LYS A 5 -5.305 1.383 1.703 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -6.821 3.952 1.183 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.583 2.402 1.481 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -5.729 3.849 3.412 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -7.477 3.807 3.522 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -7.430 1.347 3.787 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -5.688 1.340 3.595 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -5.442 2.725 5.632 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -7.184 2.782 5.816 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -6.209 1.102 7.217 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -7.210 0.380 6.051 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -5.523 0.325 5.872 1.00 0.00 H new ATOM 83 N GLU A 6 -5.294 2.685 -1.254 1.00 0.00 N ATOM 84 CA GLU A 6 -5.427 2.369 -2.640 1.00 0.00 C ATOM 85 C GLU A 6 -4.477 1.237 -2.982 1.00 0.00 C ATOM 86 O GLU A 6 -4.887 0.213 -3.510 1.00 0.00 O ATOM 87 CB GLU A 6 -5.118 3.572 -3.509 1.00 0.00 C ATOM 88 CG GLU A 6 -5.408 3.318 -4.969 1.00 0.00 C ATOM 89 CD GLU A 6 -4.963 4.428 -5.859 1.00 0.00 C ATOM 90 OE1 GLU A 6 -3.971 4.249 -6.605 1.00 0.00 O ATOM 91 OE2 GLU A 6 -5.571 5.518 -5.821 1.00 0.00 O ATOM 0 H GLU A 6 -4.858 3.587 -1.064 1.00 0.00 H new ATOM 0 HA GLU A 6 -6.457 2.069 -2.832 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -5.706 4.424 -3.168 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -4.068 3.842 -3.392 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -4.915 2.396 -5.275 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -6.479 3.165 -5.098 1.00 0.00 H new ATOM 98 N LEU A 7 -3.209 1.409 -2.631 1.00 0.00 N ATOM 99 CA LEU A 7 -2.189 0.401 -2.910 1.00 0.00 C ATOM 100 C LEU A 7 -2.491 -0.895 -2.170 1.00 0.00 C ATOM 101 O LEU A 7 -2.259 -1.976 -2.686 1.00 0.00 O ATOM 102 CB LEU A 7 -0.795 0.909 -2.535 1.00 0.00 C ATOM 103 CG LEU A 7 -0.295 2.159 -3.272 1.00 0.00 C ATOM 104 CD1 LEU A 7 1.056 2.565 -2.748 1.00 0.00 C ATOM 105 CD2 LEU A 7 -0.209 1.925 -4.764 1.00 0.00 C ATOM 0 H LEU A 7 -2.860 2.239 -2.151 1.00 0.00 H new ATOM 0 HA LEU A 7 -2.206 0.203 -3.982 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -0.786 1.118 -1.465 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -0.081 0.104 -2.709 1.00 0.00 H new ATOM 0 HG LEU A 7 -1.014 2.958 -3.091 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.400 3.453 -3.278 1.00 0.00 H new ATOM 0 HD12 LEU A 7 0.982 2.785 -1.683 1.00 0.00 H new ATOM 0 HD13 LEU A 7 1.766 1.752 -2.903 1.00 0.00 H new ATOM 0 HD21 LEU A 7 0.148 2.831 -5.254 1.00 0.00 H new ATOM 0 HD22 LEU A 7 0.482 1.107 -4.965 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -1.196 1.669 -5.150 1.00 0.00 H new ATOM 117 N LYS A 8 -3.054 -0.764 -0.986 1.00 0.00 N ATOM 118 CA LYS A 8 -3.418 -1.894 -0.141 1.00 0.00 C ATOM 119 C LYS A 8 -4.525 -2.710 -0.815 1.00 0.00 C ATOM 120 O LYS A 8 -4.618 -3.929 -0.638 1.00 0.00 O ATOM 121 CB LYS A 8 -3.927 -1.373 1.214 1.00 0.00 C ATOM 122 CG LYS A 8 -3.798 -2.341 2.380 1.00 0.00 C ATOM 123 CD LYS A 8 -2.331 -2.551 2.734 1.00 0.00 C ATOM 124 CE LYS A 8 -2.149 -3.381 3.990 1.00 0.00 C ATOM 125 NZ LYS A 8 -0.726 -3.462 4.395 1.00 0.00 N ATOM 0 H LYS A 8 -3.277 0.142 -0.574 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.543 -2.527 0.010 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.383 -0.461 1.460 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -4.977 -1.099 1.107 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.336 -1.953 3.245 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -4.257 -3.295 2.122 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.827 -3.042 1.902 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.851 -1.582 2.870 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.733 -2.946 4.801 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.537 -4.386 3.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -0.665 -3.577 5.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.278 -4.276 3.928 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.235 -2.589 4.114 1.00 0.00 H new ATOM 139 N LYS A 9 -5.375 -2.025 -1.569 1.00 0.00 N ATOM 140 CA LYS A 9 -6.466 -2.668 -2.282 1.00 0.00 C ATOM 141 C LYS A 9 -5.962 -3.232 -3.599 1.00 0.00 C ATOM 142 O LYS A 9 -6.318 -4.348 -3.994 1.00 0.00 O ATOM 143 CB LYS A 9 -7.605 -1.674 -2.539 1.00 0.00 C ATOM 144 CG LYS A 9 -8.815 -2.285 -3.223 1.00 0.00 C ATOM 145 CD LYS A 9 -9.897 -1.255 -3.466 1.00 0.00 C ATOM 146 CE LYS A 9 -11.127 -1.877 -4.105 1.00 0.00 C ATOM 147 NZ LYS A 9 -11.716 -2.941 -3.266 1.00 0.00 N ATOM 0 H LYS A 9 -5.327 -1.015 -1.702 1.00 0.00 H new ATOM 0 HA LYS A 9 -6.850 -3.481 -1.667 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -7.918 -1.242 -1.588 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -7.228 -0.856 -3.153 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -8.512 -2.727 -4.172 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -9.212 -3.093 -2.608 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -10.174 -0.787 -2.521 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -9.511 -0.466 -4.111 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -11.873 -1.102 -4.282 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -10.859 -2.290 -5.077 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -12.675 -3.159 -3.604 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -11.126 -3.795 -3.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -11.762 -2.619 -2.278 1.00 0.00 H new ATOM 161 N ARG A 10 -5.141 -2.443 -4.267 1.00 0.00 N ATOM 162 CA ARG A 10 -4.527 -2.810 -5.533 1.00 0.00 C ATOM 163 C ARG A 10 -3.660 -4.045 -5.400 1.00 0.00 C ATOM 164 O ARG A 10 -3.641 -4.900 -6.285 1.00 0.00 O ATOM 165 CB ARG A 10 -3.684 -1.657 -6.056 1.00 0.00 C ATOM 166 CG ARG A 10 -4.487 -0.489 -6.572 1.00 0.00 C ATOM 167 CD ARG A 10 -3.624 0.743 -6.764 1.00 0.00 C ATOM 168 NE ARG A 10 -2.494 0.542 -7.672 1.00 0.00 N ATOM 169 CZ ARG A 10 -1.677 1.517 -8.104 1.00 0.00 C ATOM 170 NH1 ARG A 10 -1.931 2.800 -7.812 1.00 0.00 N ATOM 171 NH2 ARG A 10 -0.618 1.209 -8.844 1.00 0.00 N ATOM 0 H ARG A 10 -4.877 -1.513 -3.941 1.00 0.00 H new ATOM 0 HA ARG A 10 -5.331 -3.033 -6.235 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -3.029 -1.309 -5.257 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.042 -2.025 -6.857 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -4.953 -0.758 -7.520 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -5.293 -0.264 -5.873 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -4.245 1.553 -7.147 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -3.245 1.063 -5.794 1.00 0.00 H new ATOM 0 HE ARG A 10 -2.314 -0.407 -8.001 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -2.751 3.044 -7.257 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -1.304 3.533 -8.145 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -0.428 0.236 -9.082 1.00 0.00 H new ATOM 0 HH22 ARG A 10 0.005 1.946 -9.174 1.00 0.00 H new ATOM 185 N TYR A 11 -2.950 -4.143 -4.302 1.00 0.00 N ATOM 186 CA TYR A 11 -2.044 -5.246 -4.089 1.00 0.00 C ATOM 187 C TYR A 11 -2.394 -5.998 -2.787 1.00 0.00 C ATOM 188 O TYR A 11 -1.850 -5.695 -1.726 1.00 0.00 O ATOM 189 CB TYR A 11 -0.587 -4.735 -4.024 1.00 0.00 C ATOM 190 CG TYR A 11 -0.165 -3.839 -5.189 1.00 0.00 C ATOM 191 CD1 TYR A 11 -0.383 -2.463 -5.146 1.00 0.00 C ATOM 192 CD2 TYR A 11 0.438 -4.362 -6.320 1.00 0.00 C ATOM 193 CE1 TYR A 11 -0.021 -1.645 -6.190 1.00 0.00 C ATOM 194 CE2 TYR A 11 0.812 -3.547 -7.371 1.00 0.00 C ATOM 195 CZ TYR A 11 0.577 -2.188 -7.299 1.00 0.00 C ATOM 196 OH TYR A 11 0.938 -1.372 -8.341 1.00 0.00 O ATOM 0 H TYR A 11 -2.983 -3.468 -3.538 1.00 0.00 H new ATOM 0 HA TYR A 11 -2.144 -5.936 -4.927 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.452 -4.183 -3.094 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.082 -5.594 -3.985 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -0.847 -2.029 -4.272 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.619 -5.425 -6.382 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -0.206 -0.582 -6.138 1.00 0.00 H new ATOM 0 HE2 TYR A 11 1.286 -3.970 -8.244 1.00 0.00 H new ATOM 0 HH TYR A 11 1.350 -1.909 -9.050 1.00 0.00 H new ATOM 206 N PRO A 12 -3.364 -6.936 -2.830 1.00 0.00 N ATOM 207 CA PRO A 12 -3.756 -7.721 -1.661 1.00 0.00 C ATOM 208 C PRO A 12 -2.825 -8.918 -1.417 1.00 0.00 C ATOM 209 O PRO A 12 -2.647 -9.375 -0.274 1.00 0.00 O ATOM 210 CB PRO A 12 -5.174 -8.223 -2.015 1.00 0.00 C ATOM 211 CG PRO A 12 -5.509 -7.600 -3.336 1.00 0.00 C ATOM 212 CD PRO A 12 -4.199 -7.267 -3.984 1.00 0.00 C ATOM 0 HA PRO A 12 -3.711 -7.126 -0.749 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.199 -9.311 -2.078 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -5.894 -7.931 -1.251 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.086 -8.287 -3.955 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -6.116 -6.705 -3.202 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.798 -8.108 -4.550 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -4.288 -6.430 -4.677 1.00 0.00 H new ATOM 220 N ASN A 13 -2.200 -9.387 -2.483 1.00 0.00 N ATOM 221 CA ASN A 13 -1.348 -10.582 -2.438 1.00 0.00 C ATOM 222 C ASN A 13 0.092 -10.189 -2.237 1.00 0.00 C ATOM 223 O ASN A 13 1.007 -11.013 -2.323 1.00 0.00 O ATOM 224 CB ASN A 13 -1.470 -11.368 -3.741 1.00 0.00 C ATOM 225 CG ASN A 13 -2.859 -11.905 -3.998 1.00 0.00 C ATOM 226 OD1 ASN A 13 -3.581 -12.279 -3.074 1.00 0.00 O ATOM 227 ND2 ASN A 13 -3.257 -11.921 -5.238 1.00 0.00 N ATOM 0 H ASN A 13 -2.263 -8.958 -3.406 1.00 0.00 H new ATOM 0 HA ASN A 13 -1.676 -11.203 -1.605 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -1.179 -10.725 -4.572 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -0.766 -12.200 -3.720 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -4.194 -12.251 -5.469 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -2.632 -11.603 -5.979 1.00 0.00 H new ATOM 234 N CYS A 14 0.287 -8.945 -1.970 1.00 0.00 N ATOM 235 CA CYS A 14 1.584 -8.398 -1.765 1.00 0.00 C ATOM 236 C CYS A 14 1.511 -7.530 -0.533 1.00 0.00 C ATOM 237 O CYS A 14 0.406 -7.227 -0.055 1.00 0.00 O ATOM 238 CB CYS A 14 1.973 -7.544 -2.968 1.00 0.00 C ATOM 239 SG CYS A 14 1.832 -8.365 -4.594 1.00 0.00 S ATOM 0 H CYS A 14 -0.467 -8.264 -1.886 1.00 0.00 H new ATOM 0 HA CYS A 14 2.326 -9.187 -1.643 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.347 -6.652 -2.976 1.00 0.00 H new ATOM 0 HB3 CYS A 14 3.002 -7.210 -2.837 1.00 0.00 H new ATOM 244 N GLU A 15 2.630 -7.143 0.001 1.00 0.00 N ATOM 245 CA GLU A 15 2.622 -6.281 1.138 1.00 0.00 C ATOM 246 C GLU A 15 3.123 -4.919 0.758 1.00 0.00 C ATOM 247 O GLU A 15 4.267 -4.766 0.317 1.00 0.00 O ATOM 248 CB GLU A 15 3.442 -6.838 2.304 1.00 0.00 C ATOM 249 CG GLU A 15 3.450 -5.917 3.534 1.00 0.00 C ATOM 250 CD GLU A 15 2.076 -5.716 4.155 1.00 0.00 C ATOM 251 OE1 GLU A 15 1.158 -5.177 3.494 1.00 0.00 O ATOM 252 OE2 GLU A 15 1.894 -6.077 5.346 1.00 0.00 O ATOM 0 H GLU A 15 3.556 -7.411 -0.333 1.00 0.00 H new ATOM 0 HA GLU A 15 1.589 -6.210 1.478 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.041 -7.811 2.589 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.468 -7.000 1.973 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.121 -6.334 4.285 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.855 -4.946 3.248 1.00 0.00 H new ATOM 259 N VAL A 16 2.273 -3.950 0.887 1.00 0.00 N ATOM 260 CA VAL A 16 2.657 -2.599 0.663 1.00 0.00 C ATOM 261 C VAL A 16 2.953 -1.948 1.995 1.00 0.00 C ATOM 262 O VAL A 16 2.106 -1.900 2.896 1.00 0.00 O ATOM 263 CB VAL A 16 1.632 -1.785 -0.193 1.00 0.00 C ATOM 264 CG1 VAL A 16 0.247 -1.786 0.416 1.00 0.00 C ATOM 265 CG2 VAL A 16 2.123 -0.358 -0.424 1.00 0.00 C ATOM 0 H VAL A 16 1.296 -4.076 1.150 1.00 0.00 H new ATOM 0 HA VAL A 16 3.561 -2.600 0.054 1.00 0.00 H new ATOM 0 HB VAL A 16 1.558 -2.285 -1.159 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.428 -1.208 -0.215 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -0.116 -2.811 0.493 1.00 0.00 H new ATOM 0 HG13 VAL A 16 0.286 -1.340 1.410 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.392 0.186 -1.022 1.00 0.00 H new ATOM 0 HG22 VAL A 16 2.252 0.142 0.536 1.00 0.00 H new ATOM 0 HG23 VAL A 16 3.077 -0.382 -0.951 1.00 0.00 H new ATOM 275 N ARG A 17 4.162 -1.531 2.136 1.00 0.00 N ATOM 276 CA ARG A 17 4.617 -0.928 3.340 1.00 0.00 C ATOM 277 C ARG A 17 4.352 0.536 3.249 1.00 0.00 C ATOM 278 O ARG A 17 4.875 1.207 2.344 1.00 0.00 O ATOM 279 CB ARG A 17 6.103 -1.144 3.504 1.00 0.00 C ATOM 280 CG ARG A 17 6.553 -2.571 3.311 1.00 0.00 C ATOM 281 CD ARG A 17 8.048 -2.678 3.471 1.00 0.00 C ATOM 282 NE ARG A 17 8.472 -2.491 4.858 1.00 0.00 N ATOM 283 CZ ARG A 17 9.181 -1.458 5.326 1.00 0.00 C ATOM 284 NH1 ARG A 17 9.405 -0.390 4.566 1.00 0.00 N ATOM 285 NH2 ARG A 17 9.615 -1.483 6.579 1.00 0.00 N ATOM 0 H ARG A 17 4.873 -1.600 1.408 1.00 0.00 H new ATOM 0 HA ARG A 17 4.100 -1.370 4.192 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.630 -0.511 2.791 1.00 0.00 H new ATOM 0 HB3 ARG A 17 6.397 -0.815 4.501 1.00 0.00 H new ATOM 0 HG2 ARG A 17 6.056 -3.216 4.035 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.261 -2.920 2.320 1.00 0.00 H new ATOM 0 HD2 ARG A 17 8.380 -3.655 3.121 1.00 0.00 H new ATOM 0 HD3 ARG A 17 8.533 -1.932 2.841 1.00 0.00 H new ATOM 0 HE ARG A 17 8.203 -3.212 5.528 1.00 0.00 H new ATOM 0 HH11 ARG A 17 9.035 -0.353 3.616 1.00 0.00 H new ATOM 0 HH12 ARG A 17 9.947 0.392 4.933 1.00 0.00 H new ATOM 0 HH21 ARG A 17 9.407 -2.284 7.175 1.00 0.00 H new ATOM 0 HH22 ARG A 17 10.157 -0.701 6.947 1.00 0.00 H new ATOM 299 N CYS A 18 3.521 1.016 4.121 1.00 0.00 N ATOM 300 CA CYS A 18 3.197 2.405 4.170 1.00 0.00 C ATOM 301 C CYS A 18 3.883 3.024 5.366 1.00 0.00 C ATOM 302 O CYS A 18 3.529 2.737 6.515 1.00 0.00 O ATOM 303 CB CYS A 18 1.683 2.591 4.298 1.00 0.00 C ATOM 304 SG CYS A 18 0.696 1.787 2.988 1.00 0.00 S ATOM 0 H CYS A 18 3.046 0.450 4.823 1.00 0.00 H new ATOM 0 HA CYS A 18 3.533 2.888 3.252 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.364 2.201 5.264 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.461 3.658 4.297 1.00 0.00 H new ATOM 309 N ASP A 19 4.869 3.829 5.114 1.00 0.00 N ATOM 310 CA ASP A 19 5.578 4.535 6.156 1.00 0.00 C ATOM 311 C ASP A 19 5.742 5.965 5.742 1.00 0.00 C ATOM 312 O ASP A 19 6.508 6.267 4.830 1.00 0.00 O ATOM 313 CB ASP A 19 6.953 3.926 6.474 1.00 0.00 C ATOM 314 CG ASP A 19 6.887 2.585 7.167 1.00 0.00 C ATOM 315 OD1 ASP A 19 7.291 1.558 6.572 1.00 0.00 O ATOM 316 OD2 ASP A 19 6.434 2.529 8.349 1.00 0.00 O ATOM 0 H ASP A 19 5.213 4.021 4.173 1.00 0.00 H new ATOM 0 HA ASP A 19 4.986 4.454 7.068 1.00 0.00 H new ATOM 0 HB2 ASP A 19 7.514 3.816 5.546 1.00 0.00 H new ATOM 0 HB3 ASP A 19 7.510 4.621 7.102 1.00 0.00 H new ATOM 335 N PRO A 21 5.367 9.166 3.777 1.00 0.00 N ATOM 336 CA PRO A 21 5.073 9.358 2.375 1.00 0.00 C ATOM 337 C PRO A 21 5.648 8.219 1.527 1.00 0.00 C ATOM 338 O PRO A 21 5.584 8.252 0.285 1.00 0.00 O ATOM 339 CB PRO A 21 5.796 10.666 2.068 1.00 0.00 C ATOM 340 CG PRO A 21 7.009 10.628 2.933 1.00 0.00 C ATOM 341 CD PRO A 21 6.623 9.856 4.173 1.00 0.00 C ATOM 0 HA PRO A 21 4.005 9.377 2.157 1.00 0.00 H new ATOM 0 HB2 PRO A 21 6.062 10.736 1.013 1.00 0.00 H new ATOM 0 HB3 PRO A 21 5.171 11.529 2.297 1.00 0.00 H new ATOM 0 HG2 PRO A 21 7.839 10.145 2.417 1.00 0.00 H new ATOM 0 HG3 PRO A 21 7.336 11.636 3.189 1.00 0.00 H new ATOM 0 HD2 PRO A 21 7.398 9.145 4.460 1.00 0.00 H new ATOM 0 HD3 PRO A 21 6.466 10.518 5.025 1.00 0.00 H new ATOM 349 N ARG A 22 6.208 7.217 2.184 1.00 0.00 N ATOM 350 CA ARG A 22 6.818 6.118 1.475 1.00 0.00 C ATOM 351 C ARG A 22 5.900 4.916 1.440 1.00 0.00 C ATOM 352 O ARG A 22 5.343 4.517 2.462 1.00 0.00 O ATOM 353 CB ARG A 22 8.181 5.735 2.072 1.00 0.00 C ATOM 354 CG ARG A 22 8.846 4.556 1.363 1.00 0.00 C ATOM 355 CD ARG A 22 9.104 4.865 -0.103 1.00 0.00 C ATOM 356 NE ARG A 22 9.546 3.695 -0.858 1.00 0.00 N ATOM 357 CZ ARG A 22 9.686 3.662 -2.198 1.00 0.00 C ATOM 358 NH1 ARG A 22 9.475 4.762 -2.925 1.00 0.00 N ATOM 359 NH2 ARG A 22 10.043 2.538 -2.803 1.00 0.00 N ATOM 0 H ARG A 22 6.250 7.147 3.201 1.00 0.00 H new ATOM 0 HA ARG A 22 6.988 6.455 0.452 1.00 0.00 H new ATOM 0 HB2 ARG A 22 8.845 6.598 2.026 1.00 0.00 H new ATOM 0 HB3 ARG A 22 8.051 5.489 3.126 1.00 0.00 H new ATOM 0 HG2 ARG A 22 9.788 4.316 1.857 1.00 0.00 H new ATOM 0 HG3 ARG A 22 8.210 3.675 1.444 1.00 0.00 H new ATOM 0 HD2 ARG A 22 8.193 5.259 -0.553 1.00 0.00 H new ATOM 0 HD3 ARG A 22 9.860 5.647 -0.177 1.00 0.00 H new ATOM 0 HE ARG A 22 9.763 2.846 -0.336 1.00 0.00 H new ATOM 0 HH11 ARG A 22 9.207 5.633 -2.466 1.00 0.00 H new ATOM 0 HH12 ARG A 22 9.582 4.732 -3.939 1.00 0.00 H new ATOM 0 HH21 ARG A 22 10.213 1.695 -2.254 1.00 0.00 H new ATOM 0 HH22 ARG A 22 10.148 2.516 -3.817 1.00 0.00 H new ATOM 373 N TYR A 23 5.720 4.368 0.263 1.00 0.00 N ATOM 374 CA TYR A 23 4.921 3.192 0.083 1.00 0.00 C ATOM 375 C TYR A 23 5.660 2.266 -0.861 1.00 0.00 C ATOM 376 O TYR A 23 5.914 2.641 -2.014 1.00 0.00 O ATOM 377 CB TYR A 23 3.566 3.545 -0.562 1.00 0.00 C ATOM 378 CG TYR A 23 2.846 4.724 0.054 1.00 0.00 C ATOM 379 CD1 TYR A 23 2.860 5.957 -0.573 1.00 0.00 C ATOM 380 CD2 TYR A 23 2.183 4.612 1.260 1.00 0.00 C ATOM 381 CE1 TYR A 23 2.236 7.044 -0.019 1.00 0.00 C ATOM 382 CE2 TYR A 23 1.549 5.698 1.823 1.00 0.00 C ATOM 383 CZ TYR A 23 1.583 6.911 1.177 1.00 0.00 C ATOM 384 OH TYR A 23 0.963 7.992 1.727 1.00 0.00 O ATOM 0 H TYR A 23 6.128 4.731 -0.598 1.00 0.00 H new ATOM 0 HA TYR A 23 4.745 2.728 1.053 1.00 0.00 H new ATOM 0 HB2 TYR A 23 3.728 3.751 -1.620 1.00 0.00 H new ATOM 0 HB3 TYR A 23 2.916 2.672 -0.504 1.00 0.00 H new ATOM 0 HD1 TYR A 23 3.373 6.065 -1.517 1.00 0.00 H new ATOM 0 HD2 TYR A 23 2.161 3.660 1.769 1.00 0.00 H new ATOM 0 HE1 TYR A 23 2.259 7.999 -0.522 1.00 0.00 H new ATOM 0 HE2 TYR A 23 1.029 5.597 2.764 1.00 0.00 H new ATOM 0 HH TYR A 23 0.545 7.733 2.575 1.00 0.00 H new ATOM 394 N GLU A 24 6.055 1.107 -0.397 1.00 0.00 N ATOM 395 CA GLU A 24 6.646 0.135 -1.311 1.00 0.00 C ATOM 396 C GLU A 24 5.951 -1.200 -1.203 1.00 0.00 C ATOM 397 O GLU A 24 5.712 -1.693 -0.104 1.00 0.00 O ATOM 398 CB GLU A 24 8.189 -0.023 -1.218 1.00 0.00 C ATOM 399 CG GLU A 24 8.781 -0.486 0.115 1.00 0.00 C ATOM 400 CD GLU A 24 9.026 0.627 1.096 1.00 0.00 C ATOM 401 OE1 GLU A 24 8.484 0.591 2.200 1.00 0.00 O ATOM 402 OE2 GLU A 24 9.820 1.545 0.772 1.00 0.00 O ATOM 0 H GLU A 24 5.986 0.810 0.576 1.00 0.00 H new ATOM 0 HA GLU A 24 6.479 0.554 -2.303 1.00 0.00 H new ATOM 0 HB2 GLU A 24 8.500 -0.731 -1.986 1.00 0.00 H new ATOM 0 HB3 GLU A 24 8.639 0.937 -1.469 1.00 0.00 H new ATOM 0 HG2 GLU A 24 8.106 -1.213 0.567 1.00 0.00 H new ATOM 0 HG3 GLU A 24 9.722 -1.001 -0.077 1.00 0.00 H new ATOM 409 N VAL A 25 5.599 -1.770 -2.326 1.00 0.00 N ATOM 410 CA VAL A 25 4.894 -3.018 -2.331 1.00 0.00 C ATOM 411 C VAL A 25 5.807 -4.177 -2.729 1.00 0.00 C ATOM 412 O VAL A 25 6.448 -4.166 -3.788 1.00 0.00 O ATOM 413 CB VAL A 25 3.593 -2.968 -3.195 1.00 0.00 C ATOM 414 CG1 VAL A 25 3.869 -2.711 -4.667 1.00 0.00 C ATOM 415 CG2 VAL A 25 2.779 -4.222 -3.011 1.00 0.00 C ATOM 0 H VAL A 25 5.792 -1.385 -3.251 1.00 0.00 H new ATOM 0 HA VAL A 25 4.569 -3.200 -1.307 1.00 0.00 H new ATOM 0 HB VAL A 25 3.013 -2.118 -2.836 1.00 0.00 H new ATOM 0 HG11 VAL A 25 2.927 -2.687 -5.215 1.00 0.00 H new ATOM 0 HG12 VAL A 25 4.379 -1.754 -4.780 1.00 0.00 H new ATOM 0 HG13 VAL A 25 4.499 -3.507 -5.063 1.00 0.00 H new ATOM 0 HG21 VAL A 25 1.878 -4.164 -3.622 1.00 0.00 H new ATOM 0 HG22 VAL A 25 3.369 -5.087 -3.315 1.00 0.00 H new ATOM 0 HG23 VAL A 25 2.500 -4.324 -1.962 1.00 0.00 H new ATOM 425 N HIS A 26 5.900 -5.139 -1.856 1.00 0.00 N ATOM 426 CA HIS A 26 6.707 -6.316 -2.067 1.00 0.00 C ATOM 427 C HIS A 26 5.785 -7.505 -2.270 1.00 0.00 C ATOM 428 O HIS A 26 4.903 -7.759 -1.441 1.00 0.00 O ATOM 429 CB HIS A 26 7.624 -6.571 -0.856 1.00 0.00 C ATOM 430 CG HIS A 26 8.577 -5.449 -0.530 1.00 0.00 C ATOM 431 ND1 HIS A 26 8.927 -5.084 0.754 1.00 0.00 N ATOM 432 CD2 HIS A 26 9.282 -4.632 -1.349 1.00 0.00 C ATOM 433 CE1 HIS A 26 9.807 -4.086 0.680 1.00 0.00 C ATOM 434 NE2 HIS A 26 10.061 -3.769 -0.577 1.00 0.00 N ATOM 0 H HIS A 26 5.411 -5.131 -0.961 1.00 0.00 H new ATOM 0 HA HIS A 26 7.335 -6.170 -2.946 1.00 0.00 H new ATOM 0 HB2 HIS A 26 7.001 -6.764 0.018 1.00 0.00 H new ATOM 0 HB3 HIS A 26 8.202 -7.476 -1.042 1.00 0.00 H new ATOM 0 HD2 HIS A 26 9.247 -4.646 -2.428 1.00 0.00 H new ATOM 0 HE1 HIS A 26 10.254 -3.600 1.535 1.00 0.00 H new ATOM 0 HE2 HIS A 26 10.695 -3.044 -0.913 1.00 0.00 H new ATOM 442 N CYS A 27 5.949 -8.195 -3.361 1.00 0.00 N ATOM 443 CA CYS A 27 5.118 -9.340 -3.668 1.00 0.00 C ATOM 444 C CYS A 27 5.867 -10.635 -3.398 1.00 0.00 C ATOM 445 O CYS A 27 6.421 -11.229 -4.346 1.00 0.00 O ATOM 446 CB CYS A 27 4.648 -9.285 -5.124 1.00 0.00 C ATOM 447 SG CYS A 27 3.562 -7.879 -5.522 1.00 0.00 S ATOM 448 OXT CYS A 27 5.935 -11.057 -2.225 1.00 0.00 O ATOM 0 H CYS A 27 6.657 -7.987 -4.065 1.00 0.00 H new ATOM 0 HA CYS A 27 4.242 -9.311 -3.020 1.00 0.00 H new ATOM 0 HB2 CYS A 27 5.523 -9.245 -5.772 1.00 0.00 H new ATOM 0 HB3 CYS A 27 4.121 -10.210 -5.356 1.00 0.00 H new