USER MOD reduce.3.24.130724 H: found=0, std=0, add=110, rem=0, adj=8 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 -22:sc= -7.99! USER MOD Set 1.2: A 8 CYS SG : rot 100:sc= -0.574! USER MOD Set 1.3: A 17 CYS SG : rot -101:sc= -0.256! USER MOD Set 1.4: A 18 HIS : no HE2:sc= -4.79! C(o=-14!,f=-20!) USER MOD Single : A 10 SER OG : rot -80:sc= -2.42! USER MOD Single : A 12 LYS NZ :NH3+ -148:sc= -0.641 (180deg=-1.66) 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+ -160:sc= -0.545 (180deg=-1.42!) USER MOD Single : A 16 GLN : amide:sc= -0.129 K(o=-0.13,f=-0.74) USER MOD ----------------------------------------------------------------- ATOM 48 N ASP A 4 0.598 -4.332 -2.130 1.00 0.00 N ATOM 49 CA ASP A 4 1.433 -3.624 -1.125 1.00 0.00 C ATOM 50 C ASP A 4 2.887 -3.573 -1.579 1.00 0.00 C ATOM 51 O ASP A 4 3.751 -4.176 -0.972 1.00 0.00 O ATOM 52 CB ASP A 4 1.294 -4.436 0.143 1.00 0.00 C ATOM 53 CG ASP A 4 -0.137 -4.321 0.645 1.00 0.00 C ATOM 54 OD1 ASP A 4 -1.042 -4.470 -0.157 1.00 0.00 O ATOM 55 OD2 ASP A 4 -0.303 -4.076 1.819 1.00 0.00 O ATOM 0 HA ASP A 4 1.116 -2.591 -0.982 1.00 0.00 H new ATOM 0 HB2 ASP A 4 1.544 -5.480 -0.048 1.00 0.00 H new ATOM 0 HB3 ASP A 4 1.990 -4.075 0.900 1.00 0.00 H new ATOM 60 N PRO A 5 3.112 -2.845 -2.635 1.00 0.00 N ATOM 61 CA PRO A 5 4.484 -2.703 -3.179 1.00 0.00 C ATOM 62 C PRO A 5 5.372 -1.973 -2.163 1.00 0.00 C ATOM 63 O PRO A 5 5.712 -2.534 -1.142 1.00 0.00 O ATOM 64 CB PRO A 5 4.277 -1.895 -4.457 1.00 0.00 C ATOM 65 CG PRO A 5 2.997 -1.158 -4.227 1.00 0.00 C ATOM 66 CD PRO A 5 2.130 -2.086 -3.420 1.00 0.00 C ATOM 0 HA PRO A 5 4.986 -3.650 -3.379 1.00 0.00 H new ATOM 0 HB2 PRO A 5 5.105 -1.208 -4.632 1.00 0.00 H new ATOM 0 HB3 PRO A 5 4.211 -2.543 -5.331 1.00 0.00 H new ATOM 0 HG2 PRO A 5 3.174 -0.224 -3.693 1.00 0.00 H new ATOM 0 HG3 PRO A 5 2.519 -0.899 -5.172 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.437 -1.539 -2.781 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.531 -2.737 -4.057 1.00 0.00 H new ATOM 74 N CYS A 6 5.733 -0.733 -2.422 1.00 0.00 N ATOM 75 CA CYS A 6 6.588 0.025 -1.460 1.00 0.00 C ATOM 76 C CYS A 6 7.575 -0.949 -0.780 1.00 0.00 C ATOM 77 O CYS A 6 7.943 -1.934 -1.387 1.00 0.00 O ATOM 78 CB CYS A 6 5.563 0.665 -0.514 1.00 0.00 C ATOM 79 SG CYS A 6 4.807 -0.587 0.543 1.00 0.00 S ATOM 0 H CYS A 6 5.469 -0.217 -3.261 1.00 0.00 H new ATOM 0 HA CYS A 6 7.227 0.791 -1.899 1.00 0.00 H new ATOM 0 HB2 CYS A 6 6.050 1.422 0.101 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.792 1.173 -1.094 1.00 0.00 H new ATOM 0 HG CYS A 6 4.936 -1.757 -0.009 1.00 0.00 H new ATOM 84 N PRO A 7 7.986 -0.682 0.435 1.00 0.00 N ATOM 85 CA PRO A 7 8.920 -1.580 1.112 1.00 0.00 C ATOM 86 C PRO A 7 8.120 -2.536 1.977 1.00 0.00 C ATOM 87 O PRO A 7 8.600 -3.050 2.968 1.00 0.00 O ATOM 88 CB PRO A 7 9.737 -0.637 1.973 1.00 0.00 C ATOM 89 CG PRO A 7 8.853 0.542 2.213 1.00 0.00 C ATOM 90 CD PRO A 7 7.655 0.428 1.304 1.00 0.00 C ATOM 0 HA PRO A 7 9.540 -2.179 0.445 1.00 0.00 H new ATOM 0 HB2 PRO A 7 10.025 -1.111 2.912 1.00 0.00 H new ATOM 0 HB3 PRO A 7 10.658 -0.342 1.469 1.00 0.00 H new ATOM 0 HG2 PRO A 7 8.537 0.574 3.256 1.00 0.00 H new ATOM 0 HG3 PRO A 7 9.393 1.468 2.015 1.00 0.00 H new ATOM 0 HD2 PRO A 7 6.742 0.236 1.868 1.00 0.00 H new ATOM 0 HD3 PRO A 7 7.494 1.345 0.738 1.00 0.00 H new ATOM 98 N CYS A 8 6.887 -2.763 1.620 1.00 0.00 N ATOM 99 CA CYS A 8 6.057 -3.669 2.443 1.00 0.00 C ATOM 100 C CYS A 8 5.960 -5.046 1.785 1.00 0.00 C ATOM 101 O CYS A 8 6.102 -6.065 2.431 1.00 0.00 O ATOM 102 CB CYS A 8 4.672 -3.027 2.528 1.00 0.00 C ATOM 103 SG CYS A 8 4.764 -1.527 3.537 1.00 0.00 S ATOM 0 H CYS A 8 6.427 -2.363 0.802 1.00 0.00 H new ATOM 0 HA CYS A 8 6.491 -3.809 3.433 1.00 0.00 H new ATOM 0 HB2 CYS A 8 4.310 -2.785 1.529 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.960 -3.728 2.964 1.00 0.00 H new ATOM 0 HG CYS A 8 4.824 -0.485 2.761 1.00 0.00 H new ATOM 108 N GLY A 9 5.710 -5.083 0.502 1.00 0.00 N ATOM 109 CA GLY A 9 5.597 -6.399 -0.192 1.00 0.00 C ATOM 110 C GLY A 9 4.587 -7.272 0.551 1.00 0.00 C ATOM 111 O GLY A 9 4.950 -8.136 1.324 1.00 0.00 O ATOM 0 H GLY A 9 5.580 -4.264 -0.092 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.280 -6.253 -1.225 1.00 0.00 H new ATOM 0 HA3 GLY A 9 6.569 -6.892 -0.223 1.00 0.00 H new ATOM 115 N SER A 10 3.319 -7.039 0.343 1.00 0.00 N ATOM 116 CA SER A 10 2.294 -7.832 1.049 1.00 0.00 C ATOM 117 C SER A 10 0.890 -7.503 0.512 1.00 0.00 C ATOM 118 O SER A 10 0.668 -7.432 -0.685 1.00 0.00 O ATOM 119 CB SER A 10 2.441 -7.369 2.488 1.00 0.00 C ATOM 120 OG SER A 10 2.180 -5.972 2.559 1.00 0.00 O ATOM 0 H SER A 10 2.955 -6.327 -0.291 1.00 0.00 H new ATOM 0 HA SER A 10 2.417 -8.908 0.927 1.00 0.00 H new ATOM 0 HB2 SER A 10 1.749 -7.913 3.130 1.00 0.00 H new ATOM 0 HB3 SER A 10 3.447 -7.582 2.850 1.00 0.00 H new ATOM 0 HG SER A 10 2.975 -5.476 2.273 1.00 0.00 H new ATOM 126 N GLY A 11 -0.048 -7.278 1.393 1.00 0.00 N ATOM 127 CA GLY A 11 -1.437 -6.938 0.962 1.00 0.00 C ATOM 128 C GLY A 11 -2.043 -5.925 1.943 1.00 0.00 C ATOM 129 O GLY A 11 -1.770 -5.956 3.124 1.00 0.00 O ATOM 0 H GLY A 11 0.090 -7.315 2.403 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.425 -6.522 -0.046 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.050 -7.839 0.928 1.00 0.00 H new ATOM 133 N LYS A 12 -2.863 -5.024 1.459 1.00 0.00 N ATOM 134 CA LYS A 12 -3.494 -4.002 2.358 1.00 0.00 C ATOM 135 C LYS A 12 -2.459 -3.039 2.935 1.00 0.00 C ATOM 136 O LYS A 12 -2.497 -1.852 2.674 1.00 0.00 O ATOM 137 CB LYS A 12 -4.178 -4.798 3.471 1.00 0.00 C ATOM 138 CG LYS A 12 -5.675 -4.876 3.182 1.00 0.00 C ATOM 139 CD LYS A 12 -6.278 -3.472 3.265 1.00 0.00 C ATOM 140 CE LYS A 12 -5.834 -2.801 4.566 1.00 0.00 C ATOM 141 NZ LYS A 12 -6.161 -3.784 5.635 1.00 0.00 N ATOM 0 H LYS A 12 -3.125 -4.951 0.476 1.00 0.00 H new ATOM 0 HA LYS A 12 -4.202 -3.382 1.808 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.754 -5.800 3.531 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.006 -4.320 4.435 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -5.845 -5.300 2.192 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -6.162 -5.537 3.899 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.959 -2.877 2.409 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -7.366 -3.529 3.226 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -4.768 -2.575 4.550 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -6.358 -1.858 4.723 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.410 -3.277 6.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -6.965 -4.370 5.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.336 -4.392 5.811 1.00 0.00 H new ATOM 155 N LYS A 13 -1.562 -3.552 3.727 1.00 0.00 N ATOM 156 CA LYS A 13 -0.493 -2.707 4.372 1.00 0.00 C ATOM 157 C LYS A 13 -0.352 -1.351 3.694 1.00 0.00 C ATOM 158 O LYS A 13 -0.738 -0.329 4.225 1.00 0.00 O ATOM 159 CB LYS A 13 0.829 -3.475 4.226 1.00 0.00 C ATOM 160 CG LYS A 13 0.698 -4.910 4.734 1.00 0.00 C ATOM 161 CD LYS A 13 0.481 -4.900 6.247 1.00 0.00 C ATOM 162 CE LYS A 13 0.936 -6.234 6.838 1.00 0.00 C ATOM 163 NZ LYS A 13 2.231 -5.932 7.505 1.00 0.00 N ATOM 0 H LYS A 13 -1.515 -4.542 3.966 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.756 -2.524 5.414 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.133 -3.484 3.179 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.614 -2.961 4.781 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -0.137 -5.407 4.240 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.596 -5.477 4.489 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.040 -4.081 6.699 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -0.572 -4.731 6.473 1.00 0.00 H new ATOM 0 HE2 LYS A 13 0.206 -6.621 7.549 1.00 0.00 H new ATOM 0 HE3 LYS A 13 1.057 -6.990 6.062 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 2.610 -6.799 7.937 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 2.908 -5.571 6.802 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 2.082 -5.214 8.243 1.00 0.00 H new ATOM 177 N TYR A 14 0.200 -1.355 2.527 1.00 0.00 N ATOM 178 CA TYR A 14 0.390 -0.097 1.766 1.00 0.00 C ATOM 179 C TYR A 14 -0.800 0.832 1.963 1.00 0.00 C ATOM 180 O TYR A 14 -0.646 1.971 2.353 1.00 0.00 O ATOM 181 CB TYR A 14 0.474 -0.564 0.331 1.00 0.00 C ATOM 182 CG TYR A 14 0.989 0.558 -0.531 1.00 0.00 C ATOM 183 CD1 TYR A 14 0.269 1.753 -0.633 1.00 0.00 C ATOM 184 CD2 TYR A 14 2.199 0.410 -1.215 1.00 0.00 C ATOM 185 CE1 TYR A 14 0.757 2.798 -1.419 1.00 0.00 C ATOM 186 CE2 TYR A 14 2.690 1.455 -2.001 1.00 0.00 C ATOM 187 CZ TYR A 14 1.969 2.651 -2.104 1.00 0.00 C ATOM 188 OH TYR A 14 2.454 3.685 -2.881 1.00 0.00 O ATOM 0 H TYR A 14 0.537 -2.194 2.054 1.00 0.00 H new ATOM 0 HA TYR A 14 1.268 0.466 2.081 1.00 0.00 H new ATOM 0 HB2 TYR A 14 1.135 -1.428 0.256 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -0.508 -0.883 -0.017 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.665 1.867 -0.103 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.754 -0.513 -1.136 1.00 0.00 H new ATOM 0 HE1 TYR A 14 0.200 3.720 -1.499 1.00 0.00 H new ATOM 0 HE2 TYR A 14 3.625 1.341 -2.529 1.00 0.00 H new ATOM 0 HH TYR A 14 3.306 3.418 -3.286 1.00 0.00 H new ATOM 198 N LYS A 15 -1.988 0.360 1.713 1.00 0.00 N ATOM 199 CA LYS A 15 -3.168 1.236 1.909 1.00 0.00 C ATOM 200 C LYS A 15 -3.027 1.950 3.253 1.00 0.00 C ATOM 201 O LYS A 15 -3.182 3.150 3.355 1.00 0.00 O ATOM 202 CB LYS A 15 -4.371 0.292 1.917 1.00 0.00 C ATOM 203 CG LYS A 15 -4.655 -0.183 0.491 1.00 0.00 C ATOM 204 CD LYS A 15 -5.215 0.979 -0.334 1.00 0.00 C ATOM 205 CE LYS A 15 -4.404 1.129 -1.622 1.00 0.00 C ATOM 206 NZ LYS A 15 -3.472 2.263 -1.363 1.00 0.00 N ATOM 0 H LYS A 15 -2.189 -0.585 1.385 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.272 1.997 1.136 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -4.172 -0.563 2.564 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -5.245 0.802 2.323 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -3.740 -0.560 0.033 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -5.367 -1.008 0.506 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -6.263 0.798 -0.571 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -5.173 1.902 0.244 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -3.858 0.214 -1.853 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -5.051 1.337 -2.474 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -3.133 2.647 -2.268 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.970 3.008 -0.836 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -2.662 1.926 -0.804 1.00 0.00 H new ATOM 220 N GLN A 16 -2.709 1.207 4.280 1.00 0.00 N ATOM 221 CA GLN A 16 -2.535 1.824 5.628 1.00 0.00 C ATOM 222 C GLN A 16 -1.129 2.422 5.761 1.00 0.00 C ATOM 223 O GLN A 16 -0.866 3.219 6.638 1.00 0.00 O ATOM 224 CB GLN A 16 -2.709 0.671 6.622 1.00 0.00 C ATOM 225 CG GLN A 16 -3.987 -0.111 6.301 1.00 0.00 C ATOM 226 CD GLN A 16 -5.139 0.426 7.151 1.00 0.00 C ATOM 227 OE1 GLN A 16 -4.982 0.653 8.335 1.00 0.00 O ATOM 228 NE2 GLN A 16 -6.300 0.637 6.596 1.00 0.00 N ATOM 0 H GLN A 16 -2.562 0.198 4.244 1.00 0.00 H new ATOM 0 HA GLN A 16 -3.248 2.630 5.802 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -1.846 0.007 6.576 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -2.757 1.061 7.639 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -4.228 -0.017 5.242 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -3.837 -1.172 6.501 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -6.433 0.447 5.603 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -7.076 0.992 7.155 1.00 0.00 H new ATOM 237 N CYS A 17 -0.222 2.038 4.902 1.00 0.00 N ATOM 238 CA CYS A 17 1.165 2.582 4.989 1.00 0.00 C ATOM 239 C CYS A 17 1.359 3.719 3.980 1.00 0.00 C ATOM 240 O CYS A 17 1.577 4.856 4.348 1.00 0.00 O ATOM 241 CB CYS A 17 2.074 1.396 4.651 1.00 0.00 C ATOM 242 SG CYS A 17 3.752 1.989 4.310 1.00 0.00 S ATOM 0 H CYS A 17 -0.381 1.373 4.145 1.00 0.00 H new ATOM 0 HA CYS A 17 1.385 2.998 5.972 1.00 0.00 H new ATOM 0 HB2 CYS A 17 2.089 0.689 5.481 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.684 0.862 3.785 1.00 0.00 H new ATOM 0 HG CYS A 17 3.944 2.033 3.025 1.00 0.00 H new ATOM 247 N HIS A 18 1.291 3.421 2.711 1.00 0.00 N ATOM 248 CA HIS A 18 1.479 4.484 1.684 1.00 0.00 C ATOM 249 C HIS A 18 0.153 4.810 0.988 1.00 0.00 C ATOM 250 O HIS A 18 0.124 5.527 0.009 1.00 0.00 O ATOM 251 CB HIS A 18 2.466 3.891 0.682 1.00 0.00 C ATOM 252 CG HIS A 18 3.839 3.850 1.287 1.00 0.00 C ATOM 253 ND1 HIS A 18 4.555 2.673 1.393 1.00 0.00 N ATOM 254 CD2 HIS A 18 4.643 4.829 1.816 1.00 0.00 C ATOM 255 CE1 HIS A 18 5.735 2.966 1.965 1.00 0.00 C ATOM 256 NE2 HIS A 18 5.841 4.268 2.244 1.00 0.00 N ATOM 0 H HIS A 18 1.113 2.487 2.341 1.00 0.00 H new ATOM 0 HA HIS A 18 1.839 5.414 2.124 1.00 0.00 H new ATOM 0 HB2 HIS A 18 2.153 2.886 0.400 1.00 0.00 H new ATOM 0 HB3 HIS A 18 2.477 4.489 -0.229 1.00 0.00 H new ATOM 0 HD1 HIS A 18 4.244 1.749 1.092 1.00 0.00 H new ATOM 0 HD2 HIS A 18 4.384 5.875 1.889 1.00 0.00 H new ATOM 0 HE1 HIS A 18 6.504 2.237 2.174 1.00 0.00 H new ATOM 264 N GLY A 19 -0.943 4.293 1.475 1.00 0.00 N ATOM 265 CA GLY A 19 -2.247 4.589 0.818 1.00 0.00 C ATOM 266 C GLY A 19 -2.933 5.747 1.540 1.00 0.00 C ATOM 267 O GLY A 19 -3.828 6.377 1.013 1.00 0.00 O ATOM 0 H GLY A 19 -0.992 3.684 2.292 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.088 4.843 -0.230 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.885 3.705 0.838 1.00 0.00 H new