USER MOD reduce.3.24.130724 H: found=0, std=0, add=110, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 107 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 Set 1.1: A 6 CYS SG : rot -134:sc= -9.04! USER MOD Set 1.2: A 8 CYS SG : rot 101:sc= -0.478! USER MOD Set 1.3: A 17 CYS SG : rot -112:sc= -1.19! USER MOD Set 1.4: A 18 HIS : no HE2:sc= -2.52 K(o=-13,f=-19!) USER MOD Single : A 10 SER OG : rot 97:sc= -8.66! USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -0.095 X(o=-0.095,f=-0.41) USER MOD ----------------------------------------------------------------- ATOM 48 N ASP A 4 0.632 -4.086 -2.065 1.00 0.00 N ATOM 49 CA ASP A 4 1.569 -3.534 -1.054 1.00 0.00 C ATOM 50 C ASP A 4 3.011 -3.580 -1.548 1.00 0.00 C ATOM 51 O ASP A 4 3.858 -4.201 -0.939 1.00 0.00 O ATOM 52 CB ASP A 4 1.395 -4.405 0.168 1.00 0.00 C ATOM 53 CG ASP A 4 0.024 -4.143 0.773 1.00 0.00 C ATOM 54 OD1 ASP A 4 -0.778 -3.493 0.123 1.00 0.00 O ATOM 55 OD2 ASP A 4 -0.202 -4.598 1.873 1.00 0.00 O ATOM 0 HA ASP A 4 1.355 -2.486 -0.844 1.00 0.00 H new ATOM 0 HB2 ASP A 4 1.492 -5.456 -0.102 1.00 0.00 H new ATOM 0 HB3 ASP A 4 2.176 -4.190 0.898 1.00 0.00 H new ATOM 60 N PRO A 5 3.247 -2.894 -2.630 1.00 0.00 N ATOM 61 CA PRO A 5 4.613 -2.822 -3.204 1.00 0.00 C ATOM 62 C PRO A 5 5.525 -2.093 -2.207 1.00 0.00 C ATOM 63 O PRO A 5 5.812 -2.617 -1.150 1.00 0.00 O ATOM 64 CB PRO A 5 4.405 -2.021 -4.492 1.00 0.00 C ATOM 65 CG PRO A 5 3.170 -1.222 -4.223 1.00 0.00 C ATOM 66 CD PRO A 5 2.283 -2.125 -3.419 1.00 0.00 C ATOM 0 HA PRO A 5 5.083 -3.786 -3.402 1.00 0.00 H new ATOM 0 HB2 PRO A 5 5.259 -1.378 -4.705 1.00 0.00 H new ATOM 0 HB3 PRO A 5 4.277 -2.676 -5.354 1.00 0.00 H new ATOM 0 HG2 PRO A 5 3.403 -0.309 -3.674 1.00 0.00 H new ATOM 0 HG3 PRO A 5 2.686 -0.921 -5.152 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.597 -1.562 -2.786 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.674 -2.768 -4.055 1.00 0.00 H new ATOM 74 N CYS A 6 5.952 -0.886 -2.516 1.00 0.00 N ATOM 75 CA CYS A 6 6.819 -0.113 -1.574 1.00 0.00 C ATOM 76 C CYS A 6 7.722 -1.089 -0.786 1.00 0.00 C ATOM 77 O CYS A 6 8.075 -2.124 -1.315 1.00 0.00 O ATOM 78 CB CYS A 6 5.794 0.644 -0.717 1.00 0.00 C ATOM 79 SG CYS A 6 4.927 -0.504 0.371 1.00 0.00 S ATOM 0 H CYS A 6 5.733 -0.404 -3.388 1.00 0.00 H new ATOM 0 HA CYS A 6 7.521 0.581 -2.038 1.00 0.00 H new ATOM 0 HB2 CYS A 6 6.297 1.408 -0.125 1.00 0.00 H new ATOM 0 HB3 CYS A 6 5.079 1.158 -1.360 1.00 0.00 H new ATOM 0 HG CYS A 6 3.650 -0.267 0.322 1.00 0.00 H new ATOM 84 N PRO A 7 8.084 -0.771 0.435 1.00 0.00 N ATOM 85 CA PRO A 7 8.936 -1.671 1.206 1.00 0.00 C ATOM 86 C PRO A 7 8.045 -2.545 2.069 1.00 0.00 C ATOM 87 O PRO A 7 8.444 -3.023 3.111 1.00 0.00 O ATOM 88 CB PRO A 7 9.749 -0.724 2.067 1.00 0.00 C ATOM 89 CG PRO A 7 8.913 0.507 2.196 1.00 0.00 C ATOM 90 CD PRO A 7 7.762 0.402 1.227 1.00 0.00 C ATOM 0 HA PRO A 7 9.564 -2.329 0.605 1.00 0.00 H new ATOM 0 HB2 PRO A 7 9.958 -1.161 3.043 1.00 0.00 H new ATOM 0 HB3 PRO A 7 10.711 -0.500 1.605 1.00 0.00 H new ATOM 0 HG2 PRO A 7 8.542 0.609 3.216 1.00 0.00 H new ATOM 0 HG3 PRO A 7 9.509 1.395 1.983 1.00 0.00 H new ATOM 0 HD2 PRO A 7 6.811 0.286 1.746 1.00 0.00 H new ATOM 0 HD3 PRO A 7 7.679 1.294 0.606 1.00 0.00 H new ATOM 98 N CYS A 8 6.825 -2.741 1.650 1.00 0.00 N ATOM 99 CA CYS A 8 5.911 -3.566 2.469 1.00 0.00 C ATOM 100 C CYS A 8 5.809 -4.981 1.898 1.00 0.00 C ATOM 101 O CYS A 8 5.992 -5.959 2.596 1.00 0.00 O ATOM 102 CB CYS A 8 4.543 -2.879 2.422 1.00 0.00 C ATOM 103 SG CYS A 8 4.610 -1.339 3.372 1.00 0.00 S ATOM 0 H CYS A 8 6.431 -2.368 0.786 1.00 0.00 H new ATOM 0 HA CYS A 8 6.276 -3.653 3.492 1.00 0.00 H new ATOM 0 HB2 CYS A 8 4.264 -2.670 1.389 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.778 -3.539 2.832 1.00 0.00 H new ATOM 0 HG CYS A 8 4.728 -0.332 2.558 1.00 0.00 H new ATOM 108 N GLY A 9 5.513 -5.096 0.628 1.00 0.00 N ATOM 109 CA GLY A 9 5.392 -6.451 0.014 1.00 0.00 C ATOM 110 C GLY A 9 4.265 -7.222 0.704 1.00 0.00 C ATOM 111 O GLY A 9 4.498 -7.995 1.613 1.00 0.00 O ATOM 0 H GLY A 9 5.351 -4.314 -0.007 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.187 -6.362 -1.053 1.00 0.00 H new ATOM 0 HA3 GLY A 9 6.332 -6.993 0.114 1.00 0.00 H new ATOM 115 N SER A 10 3.042 -7.009 0.293 1.00 0.00 N ATOM 116 CA SER A 10 1.913 -7.712 0.936 1.00 0.00 C ATOM 117 C SER A 10 0.584 -7.377 0.228 1.00 0.00 C ATOM 118 O SER A 10 0.485 -7.416 -0.987 1.00 0.00 O ATOM 119 CB SER A 10 1.931 -7.164 2.350 1.00 0.00 C ATOM 120 OG SER A 10 1.710 -5.765 2.310 1.00 0.00 O ATOM 0 H SER A 10 2.784 -6.375 -0.463 1.00 0.00 H new ATOM 0 HA SER A 10 2.001 -8.798 0.897 1.00 0.00 H new ATOM 0 HB2 SER A 10 1.161 -7.649 2.951 1.00 0.00 H new ATOM 0 HB3 SER A 10 2.888 -7.380 2.824 1.00 0.00 H new ATOM 0 HG SER A 10 0.762 -5.579 2.474 1.00 0.00 H new ATOM 126 N GLY A 11 -0.434 -7.031 0.976 1.00 0.00 N ATOM 127 CA GLY A 11 -1.751 -6.697 0.345 1.00 0.00 C ATOM 128 C GLY A 11 -2.421 -5.496 1.037 1.00 0.00 C ATOM 129 O GLY A 11 -2.961 -4.624 0.385 1.00 0.00 O ATOM 0 H GLY A 11 -0.412 -6.965 1.994 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.603 -6.473 -0.711 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.411 -7.563 0.398 1.00 0.00 H new ATOM 133 N LYS A 12 -2.411 -5.445 2.344 1.00 0.00 N ATOM 134 CA LYS A 12 -3.073 -4.302 3.055 1.00 0.00 C ATOM 135 C LYS A 12 -2.044 -3.304 3.583 1.00 0.00 C ATOM 136 O LYS A 12 -2.292 -2.118 3.656 1.00 0.00 O ATOM 137 CB LYS A 12 -3.826 -4.953 4.212 1.00 0.00 C ATOM 138 CG LYS A 12 -4.627 -6.145 3.684 1.00 0.00 C ATOM 139 CD LYS A 12 -5.258 -6.901 4.853 1.00 0.00 C ATOM 140 CE LYS A 12 -4.197 -7.165 5.924 1.00 0.00 C ATOM 141 NZ LYS A 12 -4.865 -8.056 6.912 1.00 0.00 N ATOM 0 H LYS A 12 -1.976 -6.140 2.950 1.00 0.00 H new ATOM 0 HA LYS A 12 -3.728 -3.738 2.391 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.125 -5.282 4.979 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.494 -4.230 4.680 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -5.403 -5.800 3.001 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -3.976 -6.810 3.117 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.079 -6.320 5.275 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.680 -7.843 4.505 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -3.314 -7.640 5.497 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -3.866 -6.237 6.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -4.201 -8.283 7.679 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -5.698 -7.574 7.306 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.163 -8.934 6.441 1.00 0.00 H new ATOM 155 N LYS A 13 -0.905 -3.794 3.949 1.00 0.00 N ATOM 156 CA LYS A 13 0.184 -2.920 4.483 1.00 0.00 C ATOM 157 C LYS A 13 0.156 -1.543 3.836 1.00 0.00 C ATOM 158 O LYS A 13 -0.304 -0.576 4.407 1.00 0.00 O ATOM 159 CB LYS A 13 1.496 -3.627 4.120 1.00 0.00 C ATOM 160 CG LYS A 13 1.547 -5.018 4.740 1.00 0.00 C ATOM 161 CD LYS A 13 1.479 -4.912 6.264 1.00 0.00 C ATOM 162 CE LYS A 13 0.435 -5.895 6.797 1.00 0.00 C ATOM 163 NZ LYS A 13 0.383 -5.642 8.264 1.00 0.00 N ATOM 0 H LYS A 13 -0.668 -4.785 3.903 1.00 0.00 H new ATOM 0 HA LYS A 13 0.070 -2.772 5.557 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.586 -3.703 3.036 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.342 -3.036 4.470 1.00 0.00 H new ATOM 0 HG2 LYS A 13 0.717 -5.620 4.371 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.465 -5.525 4.443 1.00 0.00 H new ATOM 0 HD2 LYS A 13 2.455 -5.130 6.698 1.00 0.00 H new ATOM 0 HD3 LYS A 13 1.220 -3.895 6.557 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -0.537 -5.729 6.333 1.00 0.00 H new ATOM 0 HE3 LYS A 13 0.718 -6.926 6.584 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -0.312 -6.279 8.702 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 1.321 -5.815 8.680 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 0.104 -4.655 8.436 1.00 0.00 H new ATOM 177 N TYR A 14 0.656 -1.471 2.649 1.00 0.00 N ATOM 178 CA TYR A 14 0.698 -0.192 1.902 1.00 0.00 C ATOM 179 C TYR A 14 -0.531 0.659 2.199 1.00 0.00 C ATOM 180 O TYR A 14 -0.417 1.793 2.613 1.00 0.00 O ATOM 181 CB TYR A 14 0.713 -0.650 0.463 1.00 0.00 C ATOM 182 CG TYR A 14 1.127 0.485 -0.432 1.00 0.00 C ATOM 183 CD1 TYR A 14 0.341 1.637 -0.517 1.00 0.00 C ATOM 184 CD2 TYR A 14 2.316 0.390 -1.160 1.00 0.00 C ATOM 185 CE1 TYR A 14 0.743 2.694 -1.335 1.00 0.00 C ATOM 186 CE2 TYR A 14 2.719 1.443 -1.979 1.00 0.00 C ATOM 187 CZ TYR A 14 1.935 2.600 -2.067 1.00 0.00 C ATOM 188 OH TYR A 14 2.334 3.644 -2.875 1.00 0.00 O ATOM 0 H TYR A 14 1.050 -2.267 2.147 1.00 0.00 H new ATOM 0 HA TYR A 14 1.550 0.436 2.164 1.00 0.00 H new ATOM 0 HB2 TYR A 14 1.402 -1.487 0.346 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -0.276 -1.009 0.176 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.576 1.709 0.049 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.923 -0.500 -1.088 1.00 0.00 H new ATOM 0 HE1 TYR A 14 0.136 3.584 -1.404 1.00 0.00 H new ATOM 0 HE2 TYR A 14 3.635 1.367 -2.545 1.00 0.00 H new ATOM 0 HH TYR A 14 3.182 3.416 -3.310 1.00 0.00 H new ATOM 198 N LYS A 15 -1.704 0.131 2.002 1.00 0.00 N ATOM 199 CA LYS A 15 -2.916 0.934 2.292 1.00 0.00 C ATOM 200 C LYS A 15 -2.736 1.645 3.636 1.00 0.00 C ATOM 201 O LYS A 15 -2.975 2.829 3.767 1.00 0.00 O ATOM 202 CB LYS A 15 -4.056 -0.079 2.366 1.00 0.00 C ATOM 203 CG LYS A 15 -5.178 0.343 1.419 1.00 0.00 C ATOM 204 CD LYS A 15 -6.320 0.966 2.225 1.00 0.00 C ATOM 205 CE LYS A 15 -7.512 0.006 2.255 1.00 0.00 C ATOM 206 NZ LYS A 15 -8.697 0.872 2.515 1.00 0.00 N ATOM 0 H LYS A 15 -1.874 -0.813 1.656 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.110 1.698 1.539 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -3.693 -1.071 2.097 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.433 -0.144 3.387 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -4.802 1.059 0.689 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -5.541 -0.520 0.861 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -5.987 1.180 3.241 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -6.616 1.916 1.780 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -7.613 -0.528 1.310 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -7.394 -0.746 3.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -9.555 0.285 2.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -8.576 1.362 3.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -8.788 1.574 1.753 1.00 0.00 H new ATOM 220 N GLN A 16 -2.297 0.920 4.629 1.00 0.00 N ATOM 221 CA GLN A 16 -2.077 1.526 5.974 1.00 0.00 C ATOM 222 C GLN A 16 -0.747 2.283 5.997 1.00 0.00 C ATOM 223 O GLN A 16 -0.517 3.133 6.835 1.00 0.00 O ATOM 224 CB GLN A 16 -2.007 0.339 6.942 1.00 0.00 C ATOM 225 CG GLN A 16 -3.149 -0.645 6.669 1.00 0.00 C ATOM 226 CD GLN A 16 -4.175 -0.557 7.800 1.00 0.00 C ATOM 227 OE1 GLN A 16 -3.818 -0.576 8.962 1.00 0.00 O ATOM 228 NE2 GLN A 16 -5.443 -0.463 7.511 1.00 0.00 N ATOM 0 H GLN A 16 -2.080 -0.075 4.566 1.00 0.00 H new ATOM 0 HA GLN A 16 -2.866 2.231 6.237 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -1.048 -0.169 6.835 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -2.065 0.697 7.970 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -3.622 -0.414 5.715 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -2.759 -1.660 6.594 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -5.744 -0.447 6.537 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -6.134 -0.406 8.259 1.00 0.00 H new ATOM 237 N CYS A 17 0.137 1.964 5.093 1.00 0.00 N ATOM 238 CA CYS A 17 1.466 2.643 5.069 1.00 0.00 C ATOM 239 C CYS A 17 1.486 3.772 4.034 1.00 0.00 C ATOM 240 O CYS A 17 1.617 4.933 4.366 1.00 0.00 O ATOM 241 CB CYS A 17 2.449 1.534 4.678 1.00 0.00 C ATOM 242 SG CYS A 17 4.027 2.256 4.159 1.00 0.00 S ATOM 0 H CYS A 17 -0.003 1.261 4.367 1.00 0.00 H new ATOM 0 HA CYS A 17 1.713 3.104 6.025 1.00 0.00 H new ATOM 0 HB2 CYS A 17 2.607 0.863 5.522 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.031 0.935 3.869 1.00 0.00 H new ATOM 0 HG CYS A 17 4.196 2.060 2.885 1.00 0.00 H new ATOM 247 N HIS A 18 1.377 3.434 2.782 1.00 0.00 N ATOM 248 CA HIS A 18 1.412 4.472 1.716 1.00 0.00 C ATOM 249 C HIS A 18 0.021 4.671 1.098 1.00 0.00 C ATOM 250 O HIS A 18 -0.125 5.326 0.085 1.00 0.00 O ATOM 251 CB HIS A 18 2.387 3.917 0.684 1.00 0.00 C ATOM 252 CG HIS A 18 3.785 3.952 1.238 1.00 0.00 C ATOM 253 ND1 HIS A 18 4.614 2.843 1.205 1.00 0.00 N ATOM 254 CD2 HIS A 18 4.513 4.950 1.835 1.00 0.00 C ATOM 255 CE1 HIS A 18 5.784 3.195 1.766 1.00 0.00 C ATOM 256 NE2 HIS A 18 5.777 4.469 2.169 1.00 0.00 N ATOM 0 H HIS A 18 1.264 2.477 2.448 1.00 0.00 H new ATOM 0 HA HIS A 18 1.716 5.447 2.096 1.00 0.00 H new ATOM 0 HB2 HIS A 18 2.114 2.894 0.424 1.00 0.00 H new ATOM 0 HB3 HIS A 18 2.334 4.504 -0.233 1.00 0.00 H new ATOM 0 HD1 HIS A 18 4.380 1.926 0.824 1.00 0.00 H new ATOM 0 HD2 HIS A 18 4.160 5.954 2.018 1.00 0.00 H new ATOM 0 HE1 HIS A 18 6.627 2.529 1.877 1.00 0.00 H new ATOM 264 N GLY A 19 -1.002 4.107 1.688 1.00 0.00 N ATOM 265 CA GLY A 19 -2.369 4.269 1.114 1.00 0.00 C ATOM 266 C GLY A 19 -3.017 5.544 1.652 1.00 0.00 C ATOM 267 O GLY A 19 -4.208 5.748 1.515 1.00 0.00 O ATOM 0 H GLY A 19 -0.949 3.545 2.537 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.312 4.312 0.026 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.983 3.405 1.368 1.00 0.00 H new