USER MOD reduce.3.24.130724 H: found=0, std=0, add=110, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 105 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 3 CYS SG : rot 150:sc= 0.0151 USER MOD Set 1.2: A 7 CYS SG : rot 179:sc=0.000156 USER MOD Set 1.3: A 9 CYS SG : rot 173:sc= 0.0129 USER MOD Set 1.4: A 13 CYS SG : rot 180:sc= -1.71! USER MOD Set 1.5: A 19 CYS SG : rot -171:sc= -5.07! USER MOD Single : A 6 LYS NZ :NH3+ -166:sc= 1.02 (180deg=0.558) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 17 N CYS A 3 -1.287 -3.472 -3.967 1.00 43.54 N ATOM 18 CA CYS A 3 -1.330 -3.880 -2.595 1.00 44.24 C ATOM 19 C CYS A 3 -2.615 -3.472 -1.915 1.00 71.21 C ATOM 20 O CYS A 3 -3.258 -2.515 -2.315 1.00 73.14 O ATOM 21 CB CYS A 3 -0.184 -3.247 -1.884 1.00 53.51 C ATOM 22 SG CYS A 3 1.425 -3.734 -2.485 1.00 33.15 S ATOM 0 HA CYS A 3 -1.273 -4.968 -2.561 1.00 44.24 H new ATOM 0 HB2 CYS A 3 -0.276 -2.164 -1.967 1.00 53.51 H new ATOM 0 HB3 CYS A 3 -0.251 -3.492 -0.824 1.00 53.51 H new ATOM 0 HG CYS A 3 2.267 -2.758 -2.312 1.00 33.15 H new ATOM 27 N ASP A 4 -2.934 -4.169 -0.861 1.00 32.43 N ATOM 28 CA ASP A 4 -4.124 -3.916 -0.077 1.00 70.51 C ATOM 29 C ASP A 4 -3.676 -3.765 1.387 1.00 41.24 C ATOM 30 O ASP A 4 -2.451 -3.781 1.672 1.00 72.44 O ATOM 31 CB ASP A 4 -5.114 -5.104 -0.258 1.00 1.41 C ATOM 32 CG ASP A 4 -6.487 -4.895 0.362 1.00 74.43 C ATOM 33 OD1 ASP A 4 -7.388 -4.314 -0.283 1.00 3.22 O ATOM 34 OD2 ASP A 4 -6.689 -5.297 1.513 1.00 53.21 O ATOM 0 H ASP A 4 -2.369 -4.943 -0.511 1.00 32.43 H new ATOM 0 HA ASP A 4 -4.640 -3.009 -0.394 1.00 70.51 H new ATOM 0 HB2 ASP A 4 -5.238 -5.295 -1.324 1.00 1.41 H new ATOM 0 HB3 ASP A 4 -4.668 -5.999 0.176 1.00 1.41 H new ATOM 39 N ASP A 5 -4.619 -3.675 2.297 1.00 45.53 N ATOM 40 CA ASP A 5 -4.358 -3.478 3.728 1.00 2.05 C ATOM 41 C ASP A 5 -3.817 -4.765 4.313 1.00 34.50 C ATOM 42 O ASP A 5 -3.134 -4.765 5.330 1.00 11.10 O ATOM 43 CB ASP A 5 -5.653 -3.036 4.453 1.00 64.52 C ATOM 44 CG ASP A 5 -5.517 -2.935 5.972 1.00 65.41 C ATOM 45 OD1 ASP A 5 -5.709 -3.959 6.662 1.00 73.33 O ATOM 46 OD2 ASP A 5 -5.252 -1.835 6.511 1.00 73.42 O ATOM 0 H ASP A 5 -5.612 -3.736 2.072 1.00 45.53 H new ATOM 0 HA ASP A 5 -3.617 -2.690 3.864 1.00 2.05 H new ATOM 0 HB2 ASP A 5 -5.962 -2.067 4.062 1.00 64.52 H new ATOM 0 HB3 ASP A 5 -6.448 -3.743 4.217 1.00 64.52 H new ATOM 51 N LYS A 6 -4.071 -5.855 3.583 1.00 53.52 N ATOM 52 CA LYS A 6 -3.621 -7.222 3.914 1.00 61.21 C ATOM 53 C LYS A 6 -2.115 -7.234 4.143 1.00 41.44 C ATOM 54 O LYS A 6 -1.585 -7.960 4.997 1.00 44.15 O ATOM 55 CB LYS A 6 -3.941 -8.149 2.735 1.00 30.33 C ATOM 56 CG LYS A 6 -5.394 -8.132 2.298 1.00 11.10 C ATOM 57 CD LYS A 6 -6.321 -8.700 3.352 1.00 41.40 C ATOM 58 CE LYS A 6 -7.772 -8.444 2.987 1.00 65.42 C ATOM 59 NZ LYS A 6 -8.085 -6.996 2.983 1.00 71.32 N ATOM 0 H LYS A 6 -4.611 -5.816 2.719 1.00 53.52 H new ATOM 0 HA LYS A 6 -4.130 -7.558 4.817 1.00 61.21 H new ATOM 0 HB2 LYS A 6 -3.316 -7.867 1.887 1.00 30.33 H new ATOM 0 HB3 LYS A 6 -3.668 -9.169 3.006 1.00 30.33 H new ATOM 0 HG2 LYS A 6 -5.690 -7.108 2.071 1.00 11.10 H new ATOM 0 HG3 LYS A 6 -5.500 -8.706 1.377 1.00 11.10 H new ATOM 0 HD2 LYS A 6 -6.150 -9.772 3.454 1.00 41.40 H new ATOM 0 HD3 LYS A 6 -6.099 -8.249 4.319 1.00 41.40 H new ATOM 0 HE2 LYS A 6 -7.980 -8.865 2.003 1.00 65.42 H new ATOM 0 HE3 LYS A 6 -8.422 -8.956 3.697 1.00 65.42 H new ATOM 0 HZ1 LYS A 6 -9.116 -6.864 2.966 1.00 71.32 H new ATOM 0 HZ2 LYS A 6 -7.693 -6.554 3.839 1.00 71.32 H new ATOM 0 HZ3 LYS A 6 -7.666 -6.552 2.141 1.00 71.32 H new ATOM 73 N CYS A 7 -1.449 -6.418 3.374 1.00 30.52 N ATOM 74 CA CYS A 7 -0.032 -6.248 3.433 1.00 62.25 C ATOM 75 C CYS A 7 0.412 -5.522 4.674 1.00 43.51 C ATOM 76 O CYS A 7 1.368 -5.911 5.338 1.00 25.21 O ATOM 77 CB CYS A 7 0.369 -5.347 2.318 1.00 44.40 C ATOM 78 SG CYS A 7 0.648 -6.061 0.740 1.00 25.42 S ATOM 0 H CYS A 7 -1.897 -5.836 2.667 1.00 30.52 H new ATOM 0 HA CYS A 7 0.408 -7.245 3.398 1.00 62.25 H new ATOM 0 HB2 CYS A 7 -0.405 -4.587 2.208 1.00 44.40 H new ATOM 0 HB3 CYS A 7 1.282 -4.832 2.617 1.00 44.40 H new ATOM 0 HG CYS A 7 0.964 -5.128 -0.109 1.00 25.42 H new ATOM 83 N GLY A 8 -0.283 -4.465 4.968 1.00 63.21 N ATOM 84 CA GLY A 8 0.233 -3.510 5.877 1.00 55.45 C ATOM 85 C GLY A 8 0.949 -2.438 5.065 1.00 13.44 C ATOM 86 O GLY A 8 1.808 -1.725 5.568 1.00 32.50 O ATOM 0 H GLY A 8 -1.205 -4.250 4.589 1.00 63.21 H new ATOM 0 HA2 GLY A 8 -0.571 -3.070 6.467 1.00 55.45 H new ATOM 0 HA3 GLY A 8 0.921 -3.982 6.578 1.00 55.45 H new ATOM 90 N CYS A 9 0.634 -2.395 3.759 1.00 52.40 N ATOM 91 CA CYS A 9 1.131 -1.368 2.875 1.00 72.12 C ATOM 92 C CYS A 9 0.120 -0.257 2.841 1.00 54.31 C ATOM 93 O CYS A 9 -0.974 -0.389 3.390 1.00 75.23 O ATOM 94 CB CYS A 9 1.303 -1.879 1.434 1.00 35.31 C ATOM 95 SG CYS A 9 2.940 -2.466 0.915 1.00 64.51 S ATOM 0 H CYS A 9 0.028 -3.077 3.303 1.00 52.40 H new ATOM 0 HA CYS A 9 2.102 -1.042 3.247 1.00 72.12 H new ATOM 0 HB2 CYS A 9 0.595 -2.694 1.284 1.00 35.31 H new ATOM 0 HB3 CYS A 9 1.010 -1.075 0.759 1.00 35.31 H new ATOM 0 HG CYS A 9 2.854 -3.002 -0.266 1.00 64.51 H new ATOM 100 N ALA A 10 0.482 0.804 2.199 1.00 32.14 N ATOM 101 CA ALA A 10 -0.424 1.909 1.967 1.00 3.34 C ATOM 102 C ALA A 10 -1.528 1.458 1.007 1.00 64.24 C ATOM 103 O ALA A 10 -1.298 0.556 0.169 1.00 41.24 O ATOM 104 CB ALA A 10 0.347 3.070 1.376 1.00 4.41 C ATOM 0 H ALA A 10 1.416 0.942 1.814 1.00 32.14 H new ATOM 0 HA ALA A 10 -0.877 2.228 2.906 1.00 3.34 H new ATOM 0 HB1 ALA A 10 -0.331 3.905 1.199 1.00 4.41 H new ATOM 0 HB2 ALA A 10 1.129 3.378 2.070 1.00 4.41 H new ATOM 0 HB3 ALA A 10 0.799 2.764 0.433 1.00 4.41 H new ATOM 110 N VAL A 11 -2.710 2.026 1.153 1.00 62.02 N ATOM 111 CA VAL A 11 -3.847 1.713 0.303 1.00 24.31 C ATOM 112 C VAL A 11 -4.505 3.024 -0.159 1.00 64.43 C ATOM 113 O VAL A 11 -5.179 3.685 0.639 1.00 14.41 O ATOM 114 CB VAL A 11 -4.928 0.876 1.054 1.00 1.30 C ATOM 115 CG1 VAL A 11 -6.038 0.432 0.109 1.00 23.52 C ATOM 116 CG2 VAL A 11 -4.319 -0.319 1.761 1.00 12.02 C ATOM 0 H VAL A 11 -2.911 2.723 1.870 1.00 62.02 H new ATOM 0 HA VAL A 11 -3.475 1.129 -0.539 1.00 24.31 H new ATOM 0 HB VAL A 11 -5.366 1.525 1.813 1.00 1.30 H new ATOM 0 HG11 VAL A 11 -6.776 -0.149 0.662 1.00 23.52 H new ATOM 0 HG12 VAL A 11 -6.518 1.309 -0.326 1.00 23.52 H new ATOM 0 HG13 VAL A 11 -5.615 -0.182 -0.686 1.00 23.52 H new ATOM 0 HG21 VAL A 11 -5.103 -0.877 2.273 1.00 12.02 H new ATOM 0 HG22 VAL A 11 -3.832 -0.964 1.030 1.00 12.02 H new ATOM 0 HG23 VAL A 11 -3.584 0.025 2.489 1.00 12.02 H new ATOM 126 N PRO A 12 -4.334 3.432 -1.432 1.00 23.12 N ATOM 127 CA PRO A 12 -3.542 2.698 -2.429 1.00 2.43 C ATOM 128 C PRO A 12 -2.041 2.873 -2.175 1.00 52.22 C ATOM 129 O PRO A 12 -1.610 3.824 -1.492 1.00 34.41 O ATOM 130 CB PRO A 12 -3.934 3.366 -3.750 1.00 11.13 C ATOM 131 CG PRO A 12 -4.327 4.748 -3.371 1.00 65.33 C ATOM 132 CD PRO A 12 -4.928 4.654 -2.000 1.00 42.30 C ATOM 0 HA PRO A 12 -3.731 1.625 -2.410 1.00 2.43 H new ATOM 0 HB2 PRO A 12 -3.102 3.370 -4.454 1.00 11.13 H new ATOM 0 HB3 PRO A 12 -4.757 2.838 -4.232 1.00 11.13 H new ATOM 0 HG2 PRO A 12 -3.463 5.412 -3.372 1.00 65.33 H new ATOM 0 HG3 PRO A 12 -5.044 5.157 -4.083 1.00 65.33 H new ATOM 0 HD2 PRO A 12 -4.688 5.531 -1.398 1.00 42.30 H new ATOM 0 HD3 PRO A 12 -6.015 4.586 -2.045 1.00 42.30 H new ATOM 140 N CYS A 13 -1.262 1.985 -2.699 1.00 33.24 N ATOM 141 CA CYS A 13 0.145 2.011 -2.476 1.00 11.14 C ATOM 142 C CYS A 13 0.833 2.686 -3.677 1.00 54.14 C ATOM 143 O CYS A 13 0.391 2.509 -4.810 1.00 31.44 O ATOM 144 CB CYS A 13 0.639 0.570 -2.235 1.00 13.42 C ATOM 145 SG CYS A 13 2.356 0.423 -1.795 1.00 13.34 S ATOM 0 H CYS A 13 -1.583 1.221 -3.294 1.00 33.24 H new ATOM 0 HA CYS A 13 0.395 2.595 -1.590 1.00 11.14 H new ATOM 0 HB2 CYS A 13 0.038 0.124 -1.443 1.00 13.42 H new ATOM 0 HB3 CYS A 13 0.460 -0.014 -3.138 1.00 13.42 H new ATOM 0 HG CYS A 13 2.652 -0.830 -1.616 1.00 13.34 H new ATOM 150 N PRO A 14 1.898 3.508 -3.440 1.00 40.13 N ATOM 151 CA PRO A 14 2.612 4.227 -4.521 1.00 64.31 C ATOM 152 C PRO A 14 3.312 3.283 -5.511 1.00 21.31 C ATOM 153 O PRO A 14 3.609 3.654 -6.645 1.00 3.31 O ATOM 154 CB PRO A 14 3.628 5.101 -3.778 1.00 22.40 C ATOM 155 CG PRO A 14 3.765 4.491 -2.428 1.00 41.45 C ATOM 156 CD PRO A 14 2.453 3.836 -2.110 1.00 44.22 C ATOM 0 HA PRO A 14 1.922 4.801 -5.139 1.00 64.31 H new ATOM 0 HB2 PRO A 14 4.585 5.120 -4.299 1.00 22.40 H new ATOM 0 HB3 PRO A 14 3.282 6.132 -3.709 1.00 22.40 H new ATOM 0 HG2 PRO A 14 4.574 3.761 -2.415 1.00 41.45 H new ATOM 0 HG3 PRO A 14 4.008 5.250 -1.684 1.00 41.45 H new ATOM 0 HD2 PRO A 14 2.588 2.943 -1.500 1.00 44.22 H new ATOM 0 HD3 PRO A 14 1.795 4.504 -1.555 1.00 44.22 H new ATOM 164 N GLY A 15 3.608 2.085 -5.056 1.00 15.20 N ATOM 165 CA GLY A 15 4.140 1.069 -5.938 1.00 33.41 C ATOM 166 C GLY A 15 5.652 0.978 -5.970 1.00 12.35 C ATOM 167 O GLY A 15 6.196 -0.122 -5.865 1.00 42.22 O ATOM 0 H GLY A 15 3.490 1.792 -4.086 1.00 15.20 H new ATOM 0 HA2 GLY A 15 3.739 0.101 -5.637 1.00 33.41 H new ATOM 0 HA3 GLY A 15 3.781 1.262 -6.949 1.00 33.41 H new ATOM 171 N GLY A 16 6.326 2.102 -6.104 1.00 55.33 N ATOM 172 CA GLY A 16 7.778 2.088 -6.242 1.00 2.43 C ATOM 173 C GLY A 16 8.529 2.076 -4.921 1.00 14.34 C ATOM 174 O GLY A 16 8.411 1.128 -4.133 1.00 11.10 O ATOM 0 H GLY A 16 5.903 3.030 -6.121 1.00 55.33 H new ATOM 0 HA2 GLY A 16 8.068 1.211 -6.820 1.00 2.43 H new ATOM 0 HA3 GLY A 16 8.086 2.963 -6.814 1.00 2.43 H new ATOM 178 N THR A 17 9.282 3.133 -4.673 1.00 72.12 N ATOM 179 CA THR A 17 10.108 3.265 -3.475 1.00 22.34 C ATOM 180 C THR A 17 9.243 3.259 -2.198 1.00 14.43 C ATOM 181 O THR A 17 9.660 2.762 -1.150 1.00 45.12 O ATOM 182 CB THR A 17 10.938 4.564 -3.564 1.00 52.12 C ATOM 183 OG1 THR A 17 11.656 4.563 -4.811 1.00 44.20 O ATOM 184 CG2 THR A 17 11.934 4.677 -2.411 1.00 23.43 C ATOM 0 H THR A 17 9.341 3.935 -5.301 1.00 72.12 H new ATOM 0 HA THR A 17 10.782 2.410 -3.418 1.00 22.34 H new ATOM 0 HB THR A 17 10.259 5.414 -3.504 1.00 52.12 H new ATOM 0 HG1 THR A 17 12.187 5.383 -4.883 1.00 44.20 H new ATOM 0 HG21 THR A 17 12.499 5.604 -2.508 1.00 23.43 H new ATOM 0 HG22 THR A 17 11.395 4.678 -1.464 1.00 23.43 H new ATOM 0 HG23 THR A 17 12.619 3.830 -2.438 1.00 23.43 H new ATOM 192 N GLY A 18 8.021 3.748 -2.322 1.00 23.34 N ATOM 193 CA GLY A 18 7.110 3.785 -1.201 1.00 23.14 C ATOM 194 C GLY A 18 6.384 2.463 -1.002 1.00 23.51 C ATOM 195 O GLY A 18 5.351 2.393 -0.322 1.00 33.22 O ATOM 0 H GLY A 18 7.641 4.124 -3.190 1.00 23.34 H new ATOM 0 HA2 GLY A 18 7.663 4.033 -0.295 1.00 23.14 H new ATOM 0 HA3 GLY A 18 6.379 4.579 -1.356 1.00 23.14 H new ATOM 199 N CYS A 19 6.862 1.421 -1.633 1.00 55.24 N ATOM 200 CA CYS A 19 6.305 0.149 -1.423 1.00 52.21 C ATOM 201 C CYS A 19 7.179 -0.662 -0.512 1.00 3.53 C ATOM 202 O CYS A 19 8.371 -0.772 -0.719 1.00 42.42 O ATOM 203 CB CYS A 19 6.091 -0.609 -2.704 1.00 45.44 C ATOM 204 SG CYS A 19 5.426 -2.272 -2.425 1.00 55.40 S ATOM 0 H CYS A 19 7.638 1.449 -2.294 1.00 55.24 H new ATOM 0 HA CYS A 19 5.330 0.311 -0.964 1.00 52.21 H new ATOM 0 HB2 CYS A 19 5.407 -0.050 -3.343 1.00 45.44 H new ATOM 0 HB3 CYS A 19 7.037 -0.685 -3.240 1.00 45.44 H new ATOM 0 HG CYS A 19 5.441 -2.938 -3.541 1.00 55.40 H new ATOM 209 N ARG A 20 6.565 -1.239 0.486 1.00 14.32 N ATOM 210 CA ARG A 20 7.222 -2.142 1.419 1.00 2.25 C ATOM 211 C ARG A 20 7.290 -3.589 0.844 1.00 42.22 C ATOM 212 O ARG A 20 7.345 -4.559 1.580 1.00 14.20 O ATOM 213 CB ARG A 20 6.438 -2.123 2.717 1.00 45.32 C ATOM 214 CG ARG A 20 6.330 -0.736 3.342 1.00 60.53 C ATOM 215 CD ARG A 20 5.484 -0.769 4.591 1.00 3.13 C ATOM 216 NE ARG A 20 6.047 -1.709 5.563 1.00 41.43 N ATOM 217 CZ ARG A 20 5.457 -2.143 6.667 1.00 32.21 C ATOM 218 NH1 ARG A 20 4.289 -1.643 7.047 1.00 64.12 N ATOM 219 NH2 ARG A 20 6.052 -3.072 7.409 1.00 51.24 N ATOM 0 H ARG A 20 5.575 -1.098 0.685 1.00 14.32 H new ATOM 0 HA ARG A 20 8.247 -1.814 1.590 1.00 2.25 H new ATOM 0 HB2 ARG A 20 5.435 -2.509 2.532 1.00 45.32 H new ATOM 0 HB3 ARG A 20 6.913 -2.798 3.429 1.00 45.32 H new ATOM 0 HG2 ARG A 20 7.326 -0.363 3.583 1.00 60.53 H new ATOM 0 HG3 ARG A 20 5.895 -0.042 2.623 1.00 60.53 H new ATOM 0 HD2 ARG A 20 5.430 0.228 5.028 1.00 3.13 H new ATOM 0 HD3 ARG A 20 4.465 -1.062 4.340 1.00 3.13 H new ATOM 0 HE ARG A 20 6.984 -2.064 5.371 1.00 41.43 H new ATOM 0 HH11 ARG A 20 3.838 -0.919 6.488 1.00 64.12 H new ATOM 0 HH12 ARG A 20 3.842 -1.983 7.898 1.00 64.12 H new ATOM 0 HH21 ARG A 20 6.958 -3.447 7.127 1.00 51.24 H new ATOM 0 HH22 ARG A 20 5.603 -3.410 8.260 1.00 51.24 H new ATOM 233 N CYS A 21 7.305 -3.686 -0.475 1.00 62.14 N ATOM 234 CA CYS A 21 7.388 -4.948 -1.218 1.00 31.23 C ATOM 235 C CYS A 21 8.405 -4.804 -2.327 1.00 14.10 C ATOM 236 O CYS A 21 8.422 -5.581 -3.275 1.00 0.20 O ATOM 237 CB CYS A 21 6.020 -5.334 -1.833 1.00 22.33 C ATOM 238 SG CYS A 21 4.868 -6.028 -0.669 1.00 3.44 S ATOM 0 H CYS A 21 7.259 -2.869 -1.083 1.00 62.14 H new ATOM 0 HA CYS A 21 7.685 -5.734 -0.524 1.00 31.23 H new ATOM 0 HB2 CYS A 21 5.574 -4.448 -2.284 1.00 22.33 H new ATOM 0 HB3 CYS A 21 6.185 -6.052 -2.636 1.00 22.33 H new ATOM 0 HG CYS A 21 3.756 -6.315 -1.278 1.00 3.44 H new