USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 112 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 4 CYS SG : rot -62:sc= 0.781 USER MOD Set 1.2: A 8 CYS SG : rot -66:sc= 1.4 USER MOD Set 1.3: A 10 CYS SG : rot 153:sc= 0.708 USER MOD Set 1.4: A 14 CYS SG : rot 180:sc= -0.736 USER MOD Set 1.5: A 20 CYS SG : rot 78:sc= 0.534 USER MOD Set 1.6: A 22 CYS SG : rot 62:sc= 0.262 USER MOD Single : A 7 LYS NZ :NH3+ 174:sc= 0.706 (180deg=0.659) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.0121 USER MOD Single : A 23 THR OG1 : rot -19:sc= 0.623 USER MOD ----------------------------------------------------------------- ATOM 26 N CYS A 4 -2.005 1.947 -4.980 1.00 32.32 N ATOM 27 CA CYS A 4 -2.542 1.000 -4.019 1.00 23.43 C ATOM 28 C CYS A 4 -4.004 1.292 -3.735 1.00 41.31 C ATOM 29 O CYS A 4 -4.465 2.409 -3.952 1.00 12.53 O ATOM 30 CB CYS A 4 -1.796 1.147 -2.684 1.00 44.54 C ATOM 31 SG CYS A 4 -0.724 -0.192 -2.116 1.00 4.14 S ATOM 0 HA CYS A 4 -2.427 0.000 -4.438 1.00 23.43 H new ATOM 0 HB2 CYS A 4 -1.188 2.049 -2.747 1.00 44.54 H new ATOM 0 HB3 CYS A 4 -2.543 1.319 -1.909 1.00 44.54 H new ATOM 0 HG CYS A 4 -1.432 -1.267 -1.933 1.00 4.14 H new ATOM 36 N ASP A 5 -4.666 0.318 -3.108 1.00 73.30 N ATOM 37 CA ASP A 5 -6.063 0.391 -2.716 1.00 62.31 C ATOM 38 C ASP A 5 -6.207 -0.450 -1.446 1.00 12.31 C ATOM 39 O ASP A 5 -5.236 -1.025 -0.934 1.00 21.50 O ATOM 40 CB ASP A 5 -7.000 -0.207 -3.790 1.00 13.35 C ATOM 41 CG ASP A 5 -6.628 0.119 -5.230 1.00 14.23 C ATOM 42 OD1 ASP A 5 -5.730 -0.576 -5.763 1.00 41.03 O ATOM 43 OD2 ASP A 5 -7.251 1.017 -5.836 1.00 21.00 O ATOM 0 H ASP A 5 -4.226 -0.567 -2.854 1.00 73.30 H new ATOM 0 HA ASP A 5 -6.340 1.436 -2.573 1.00 62.31 H new ATOM 0 HB2 ASP A 5 -7.016 -1.291 -3.672 1.00 13.35 H new ATOM 0 HB3 ASP A 5 -8.013 0.149 -3.604 1.00 13.35 H new ATOM 48 N ASP A 6 -7.439 -0.523 -0.962 1.00 34.11 N ATOM 49 CA ASP A 6 -7.931 -1.276 0.195 1.00 52.35 C ATOM 50 C ASP A 6 -8.153 -2.747 -0.178 1.00 13.11 C ATOM 51 O ASP A 6 -8.389 -3.601 0.672 1.00 33.41 O ATOM 52 CB ASP A 6 -9.329 -0.736 0.575 1.00 33.45 C ATOM 53 CG ASP A 6 -10.265 -0.615 -0.637 1.00 32.44 C ATOM 54 OD1 ASP A 6 -10.974 -1.577 -1.003 1.00 72.31 O ATOM 55 OD2 ASP A 6 -10.193 0.447 -1.299 1.00 61.24 O ATOM 0 H ASP A 6 -8.197 -0.008 -1.410 1.00 34.11 H new ATOM 0 HA ASP A 6 -7.202 -1.178 0.999 1.00 52.35 H new ATOM 0 HB2 ASP A 6 -9.781 -1.397 1.314 1.00 33.45 H new ATOM 0 HB3 ASP A 6 -9.221 0.241 1.045 1.00 33.45 H new ATOM 60 N LYS A 7 -8.098 -3.036 -1.475 1.00 21.24 N ATOM 61 CA LYS A 7 -8.346 -4.323 -2.102 1.00 14.01 C ATOM 62 C LYS A 7 -7.131 -5.202 -2.008 1.00 2.51 C ATOM 63 O LYS A 7 -7.243 -6.313 -1.494 1.00 74.04 O ATOM 64 CB LYS A 7 -8.857 -4.111 -3.548 1.00 51.52 C ATOM 65 CG LYS A 7 -10.087 -3.185 -3.529 1.00 13.15 C ATOM 66 CD LYS A 7 -10.862 -2.985 -4.835 1.00 24.00 C ATOM 67 CE LYS A 7 -12.262 -2.400 -4.551 1.00 12.34 C ATOM 68 NZ LYS A 7 -12.272 -1.264 -3.593 1.00 32.04 N ATOM 0 H LYS A 7 -7.861 -2.321 -2.163 1.00 21.24 H new ATOM 0 HA LYS A 7 -9.134 -4.854 -1.568 1.00 14.01 H new ATOM 0 HB2 LYS A 7 -8.070 -3.674 -4.163 1.00 51.52 H new ATOM 0 HB3 LYS A 7 -9.117 -5.070 -3.997 1.00 51.52 H new ATOM 0 HG2 LYS A 7 -10.783 -3.571 -2.784 1.00 13.15 H new ATOM 0 HG3 LYS A 7 -9.761 -2.205 -3.182 1.00 13.15 H new ATOM 0 HD2 LYS A 7 -10.309 -2.316 -5.494 1.00 24.00 H new ATOM 0 HD3 LYS A 7 -10.959 -3.937 -5.356 1.00 24.00 H new ATOM 0 HE2 LYS A 7 -12.701 -2.069 -5.492 1.00 12.34 H new ATOM 0 HE3 LYS A 7 -12.901 -3.193 -4.162 1.00 12.34 H new ATOM 0 HZ1 LYS A 7 -13.231 -0.866 -3.536 1.00 32.04 H new ATOM 0 HZ2 LYS A 7 -11.980 -1.600 -2.653 1.00 32.04 H new ATOM 0 HZ3 LYS A 7 -11.612 -0.530 -3.919 1.00 32.04 H new ATOM 82 N CYS A 8 -5.968 -4.649 -2.350 1.00 21.32 N ATOM 83 CA CYS A 8 -4.681 -5.327 -2.337 1.00 64.32 C ATOM 84 C CYS A 8 -4.238 -5.845 -0.961 1.00 65.02 C ATOM 85 O CYS A 8 -3.114 -6.324 -0.835 1.00 21.44 O ATOM 86 CB CYS A 8 -3.604 -4.386 -2.874 1.00 12.31 C ATOM 87 SG CYS A 8 -3.067 -3.130 -1.692 1.00 42.14 S ATOM 0 H CYS A 8 -5.898 -3.678 -2.655 1.00 21.32 H new ATOM 0 HA CYS A 8 -4.809 -6.206 -2.969 1.00 64.32 H new ATOM 0 HB2 CYS A 8 -2.740 -4.976 -3.179 1.00 12.31 H new ATOM 0 HB3 CYS A 8 -3.982 -3.890 -3.768 1.00 12.31 H new ATOM 0 HG CYS A 8 -4.048 -2.311 -1.454 1.00 42.14 H new ATOM 92 N GLY A 9 -5.006 -5.637 0.107 1.00 63.41 N ATOM 93 CA GLY A 9 -4.610 -6.110 1.425 1.00 11.11 C ATOM 94 C GLY A 9 -3.875 -5.029 2.210 1.00 51.43 C ATOM 95 O GLY A 9 -2.956 -5.338 2.975 1.00 45.30 O ATOM 0 H GLY A 9 -5.900 -5.147 0.083 1.00 63.41 H new ATOM 0 HA2 GLY A 9 -5.493 -6.426 1.980 1.00 11.11 H new ATOM 0 HA3 GLY A 9 -3.969 -6.985 1.321 1.00 11.11 H new ATOM 99 N CYS A 10 -4.153 -3.746 1.927 1.00 22.32 N ATOM 100 CA CYS A 10 -3.510 -2.665 2.657 1.00 33.34 C ATOM 101 C CYS A 10 -4.586 -1.771 3.238 1.00 12.43 C ATOM 102 O CYS A 10 -5.697 -1.695 2.717 1.00 31.23 O ATOM 103 CB CYS A 10 -2.748 -1.708 1.726 1.00 12.34 C ATOM 104 SG CYS A 10 -1.042 -1.929 1.186 1.00 10.51 S ATOM 0 H CYS A 10 -4.810 -3.445 1.207 1.00 22.32 H new ATOM 0 HA CYS A 10 -2.850 -3.137 3.385 1.00 33.34 H new ATOM 0 HB2 CYS A 10 -3.343 -1.639 0.816 1.00 12.34 H new ATOM 0 HB3 CYS A 10 -2.786 -0.730 2.206 1.00 12.34 H new ATOM 0 HG CYS A 10 -0.872 -1.346 0.037 1.00 10.51 H new ATOM 109 N ALA A 11 -4.223 -1.046 4.287 1.00 41.52 N ATOM 110 CA ALA A 11 -5.098 -0.074 4.877 1.00 13.01 C ATOM 111 C ALA A 11 -4.938 1.144 3.960 1.00 2.44 C ATOM 112 O ALA A 11 -3.956 1.279 3.198 1.00 41.50 O ATOM 113 CB ALA A 11 -4.657 0.285 6.296 1.00 14.12 C ATOM 0 H ALA A 11 -3.314 -1.123 4.743 1.00 41.52 H new ATOM 0 HA ALA A 11 -6.124 -0.434 4.960 1.00 13.01 H new ATOM 0 HB1 ALA A 11 -5.341 1.024 6.714 1.00 14.12 H new ATOM 0 HB2 ALA A 11 -4.666 -0.611 6.917 1.00 14.12 H new ATOM 0 HB3 ALA A 11 -3.649 0.698 6.270 1.00 14.12 H new ATOM 119 N VAL A 12 -5.904 2.036 4.038 1.00 31.41 N ATOM 120 CA VAL A 12 -5.944 3.269 3.294 1.00 22.12 C ATOM 121 C VAL A 12 -6.553 4.327 4.229 1.00 11.53 C ATOM 122 O VAL A 12 -7.439 3.969 5.010 1.00 13.03 O ATOM 123 CB VAL A 12 -6.705 3.106 1.963 1.00 23.13 C ATOM 124 CG1 VAL A 12 -5.912 2.278 0.934 1.00 12.12 C ATOM 125 CG2 VAL A 12 -8.092 2.473 2.111 1.00 33.50 C ATOM 0 H VAL A 12 -6.713 1.913 4.647 1.00 31.41 H new ATOM 0 HA VAL A 12 -4.946 3.586 2.991 1.00 22.12 H new ATOM 0 HB VAL A 12 -6.830 4.129 1.609 1.00 23.13 H new ATOM 0 HG11 VAL A 12 -6.490 2.191 0.014 1.00 12.12 H new ATOM 0 HG12 VAL A 12 -4.964 2.772 0.722 1.00 12.12 H new ATOM 0 HG13 VAL A 12 -5.721 1.284 1.337 1.00 12.12 H new ATOM 0 HG21 VAL A 12 -8.562 2.393 1.131 1.00 33.50 H new ATOM 0 HG22 VAL A 12 -7.994 1.479 2.548 1.00 33.50 H new ATOM 0 HG23 VAL A 12 -8.709 3.095 2.759 1.00 33.50 H new ATOM 135 N PRO A 13 -6.133 5.602 4.189 1.00 22.31 N ATOM 136 CA PRO A 13 -5.086 6.133 3.333 1.00 12.22 C ATOM 137 C PRO A 13 -3.736 5.520 3.730 1.00 70.23 C ATOM 138 O PRO A 13 -3.400 5.346 4.909 1.00 72.35 O ATOM 139 CB PRO A 13 -5.130 7.647 3.506 1.00 63.12 C ATOM 140 CG PRO A 13 -5.771 7.859 4.873 1.00 70.23 C ATOM 141 CD PRO A 13 -6.693 6.654 5.023 1.00 71.44 C ATOM 0 HA PRO A 13 -5.228 5.883 2.282 1.00 12.22 H new ATOM 0 HB2 PRO A 13 -4.130 8.080 3.465 1.00 63.12 H new ATOM 0 HB3 PRO A 13 -5.714 8.119 2.716 1.00 63.12 H new ATOM 0 HG2 PRO A 13 -5.024 7.894 5.666 1.00 70.23 H new ATOM 0 HG3 PRO A 13 -6.325 8.797 4.916 1.00 70.23 H new ATOM 0 HD2 PRO A 13 -6.750 6.336 6.064 1.00 71.44 H new ATOM 0 HD3 PRO A 13 -7.707 6.900 4.709 1.00 71.44 H new ATOM 149 N CYS A 14 -3.020 5.058 2.709 1.00 54.42 N ATOM 150 CA CYS A 14 -1.722 4.421 2.822 1.00 22.34 C ATOM 151 C CYS A 14 -0.671 5.488 3.159 1.00 14.25 C ATOM 152 O CYS A 14 -0.773 6.601 2.644 1.00 61.41 O ATOM 153 CB CYS A 14 -1.439 3.726 1.480 1.00 23.44 C ATOM 154 SG CYS A 14 -0.222 2.382 1.511 1.00 51.12 S ATOM 0 H CYS A 14 -3.346 5.122 1.744 1.00 54.42 H new ATOM 0 HA CYS A 14 -1.693 3.678 3.619 1.00 22.34 H new ATOM 0 HB2 CYS A 14 -2.378 3.328 1.096 1.00 23.44 H new ATOM 0 HB3 CYS A 14 -1.098 4.479 0.770 1.00 23.44 H new ATOM 0 HG CYS A 14 -0.088 1.891 0.315 1.00 51.12 H new ATOM 159 N PRO A 15 0.373 5.175 3.943 1.00 10.53 N ATOM 160 CA PRO A 15 1.396 6.155 4.294 1.00 70.43 C ATOM 161 C PRO A 15 2.345 6.455 3.128 1.00 34.42 C ATOM 162 O PRO A 15 2.937 7.528 3.097 1.00 45.32 O ATOM 163 CB PRO A 15 2.147 5.529 5.469 1.00 5.45 C ATOM 164 CG PRO A 15 2.022 4.030 5.213 1.00 24.13 C ATOM 165 CD PRO A 15 0.627 3.912 4.613 1.00 31.33 C ATOM 0 HA PRO A 15 0.951 7.117 4.547 1.00 70.43 H new ATOM 0 HB2 PRO A 15 3.189 5.846 5.494 1.00 5.45 H new ATOM 0 HB3 PRO A 15 1.705 5.811 6.424 1.00 5.45 H new ATOM 0 HG2 PRO A 15 2.790 3.670 4.528 1.00 24.13 H new ATOM 0 HG3 PRO A 15 2.118 3.452 6.132 1.00 24.13 H new ATOM 0 HD2 PRO A 15 0.573 3.080 3.911 1.00 31.33 H new ATOM 0 HD3 PRO A 15 -0.117 3.724 5.388 1.00 31.33 H new ATOM 173 N GLY A 16 2.495 5.521 2.181 1.00 30.50 N ATOM 174 CA GLY A 16 3.366 5.676 1.026 1.00 33.31 C ATOM 175 C GLY A 16 4.830 5.695 1.445 1.00 24.50 C ATOM 176 O GLY A 16 5.391 6.766 1.671 1.00 3.40 O ATOM 0 H GLY A 16 2.005 4.627 2.202 1.00 30.50 H new ATOM 0 HA2 GLY A 16 3.195 4.859 0.325 1.00 33.31 H new ATOM 0 HA3 GLY A 16 3.122 6.601 0.503 1.00 33.31 H new ATOM 180 N GLY A 17 5.453 4.525 1.608 1.00 61.24 N ATOM 181 CA GLY A 17 6.852 4.435 2.005 1.00 14.32 C ATOM 182 C GLY A 17 7.164 3.146 2.740 1.00 34.15 C ATOM 183 O GLY A 17 6.411 2.177 2.605 1.00 22.44 O ATOM 0 H GLY A 17 5.001 3.621 1.468 1.00 61.24 H new ATOM 0 HA2 GLY A 17 7.483 4.507 1.119 1.00 14.32 H new ATOM 0 HA3 GLY A 17 7.101 5.283 2.643 1.00 14.32 H new ATOM 187 N THR A 18 8.252 3.141 3.513 1.00 64.52 N ATOM 188 CA THR A 18 8.742 2.014 4.298 1.00 1.11 C ATOM 189 C THR A 18 7.625 1.358 5.119 1.00 30.23 C ATOM 190 O THR A 18 7.535 0.128 5.153 1.00 31.42 O ATOM 191 CB THR A 18 9.937 2.493 5.150 1.00 13.11 C ATOM 192 OG1 THR A 18 10.880 3.087 4.277 1.00 42.21 O ATOM 193 CG2 THR A 18 10.635 1.381 5.935 1.00 51.54 C ATOM 0 H THR A 18 8.843 3.967 3.611 1.00 64.52 H new ATOM 0 HA THR A 18 9.092 1.223 3.635 1.00 1.11 H new ATOM 0 HB THR A 18 9.544 3.190 5.890 1.00 13.11 H new ATOM 0 HG1 THR A 18 11.651 3.402 4.794 1.00 42.21 H new ATOM 0 HG21 THR A 18 11.462 1.803 6.506 1.00 51.54 H new ATOM 0 HG22 THR A 18 9.924 0.915 6.617 1.00 51.54 H new ATOM 0 HG23 THR A 18 11.017 0.631 5.242 1.00 51.54 H new ATOM 201 N GLY A 19 6.714 2.145 5.695 1.00 10.43 N ATOM 202 CA GLY A 19 5.605 1.649 6.495 1.00 14.23 C ATOM 203 C GLY A 19 4.505 0.951 5.687 1.00 53.44 C ATOM 204 O GLY A 19 3.525 0.498 6.280 1.00 32.04 O ATOM 0 H GLY A 19 6.731 3.162 5.614 1.00 10.43 H new ATOM 0 HA2 GLY A 19 5.992 0.951 7.238 1.00 14.23 H new ATOM 0 HA3 GLY A 19 5.164 2.483 7.041 1.00 14.23 H new ATOM 208 N CYS A 20 4.581 0.902 4.351 1.00 51.21 N ATOM 209 CA CYS A 20 3.590 0.255 3.496 1.00 22.12 C ATOM 210 C CYS A 20 3.645 -1.276 3.664 1.00 54.20 C ATOM 211 O CYS A 20 4.729 -1.832 3.797 1.00 52.24 O ATOM 212 CB CYS A 20 3.843 0.645 2.039 1.00 14.32 C ATOM 213 SG CYS A 20 2.582 0.000 0.897 1.00 15.10 S ATOM 0 H CYS A 20 5.350 1.321 3.828 1.00 51.21 H new ATOM 0 HA CYS A 20 2.594 0.589 3.788 1.00 22.12 H new ATOM 0 HB2 CYS A 20 3.874 1.732 1.960 1.00 14.32 H new ATOM 0 HB3 CYS A 20 4.822 0.276 1.735 1.00 14.32 H new ATOM 0 HG CYS A 20 1.507 0.727 0.982 1.00 15.10 H new ATOM 218 N ARG A 21 2.512 -1.993 3.528 1.00 32.54 N ATOM 219 CA ARG A 21 2.487 -3.450 3.690 1.00 32.34 C ATOM 220 C ARG A 21 3.099 -4.197 2.512 1.00 14.35 C ATOM 221 O ARG A 21 3.224 -5.409 2.629 1.00 1.22 O ATOM 222 CB ARG A 21 1.048 -4.003 3.838 1.00 23.44 C ATOM 223 CG ARG A 21 0.164 -3.450 4.958 1.00 64.11 C ATOM 224 CD ARG A 21 -0.271 -4.487 6.012 1.00 45.42 C ATOM 225 NE ARG A 21 -1.315 -5.413 5.529 1.00 42.05 N ATOM 226 CZ ARG A 21 -1.912 -6.358 6.271 1.00 45.11 C ATOM 227 NH1 ARG A 21 -1.649 -6.507 7.567 1.00 11.10 N ATOM 228 NH2 ARG A 21 -2.781 -7.187 5.714 1.00 33.33 N ATOM 0 H ARG A 21 1.605 -1.582 3.306 1.00 32.54 H new ATOM 0 HA ARG A 21 3.072 -3.618 4.594 1.00 32.34 H new ATOM 0 HB2 ARG A 21 0.530 -3.835 2.894 1.00 23.44 H new ATOM 0 HB3 ARG A 21 1.120 -5.082 3.975 1.00 23.44 H new ATOM 0 HG2 ARG A 21 0.700 -2.645 5.461 1.00 64.11 H new ATOM 0 HG3 ARG A 21 -0.728 -3.009 4.513 1.00 64.11 H new ATOM 0 HD2 ARG A 21 0.600 -5.064 6.324 1.00 45.42 H new ATOM 0 HD3 ARG A 21 -0.640 -3.964 6.894 1.00 45.42 H new ATOM 0 HE ARG A 21 -1.605 -5.327 4.555 1.00 42.05 H new ATOM 0 HH11 ARG A 21 -0.976 -5.892 8.025 1.00 11.10 H new ATOM 0 HH12 ARG A 21 -2.121 -7.236 8.103 1.00 11.10 H new ATOM 0 HH21 ARG A 21 -2.997 -7.107 4.720 1.00 33.33 H new ATOM 0 HH22 ARG A 21 -3.235 -7.905 6.279 1.00 33.33 H new ATOM 242 N CYS A 22 3.405 -3.523 1.391 1.00 33.20 N ATOM 243 CA CYS A 22 3.952 -4.201 0.221 1.00 42.32 C ATOM 244 C CYS A 22 5.352 -3.796 -0.244 1.00 15.44 C ATOM 245 O CYS A 22 5.918 -4.524 -1.051 1.00 24.11 O ATOM 246 CB CYS A 22 3.054 -3.980 -1.008 1.00 73.12 C ATOM 247 SG CYS A 22 1.250 -4.028 -0.822 1.00 60.12 S ATOM 0 H CYS A 22 3.281 -2.517 1.278 1.00 33.20 H new ATOM 0 HA CYS A 22 4.003 -5.230 0.576 1.00 42.32 H new ATOM 0 HB2 CYS A 22 3.312 -3.009 -1.430 1.00 73.12 H new ATOM 0 HB3 CYS A 22 3.325 -4.732 -1.749 1.00 73.12 H new ATOM 0 HG CYS A 22 0.871 -3.078 -0.020 1.00 60.12 H new ATOM 252 N THR A 23 5.847 -2.621 0.151 1.00 64.33 N ATOM 253 CA THR A 23 7.140 -2.011 -0.208 1.00 15.24 C ATOM 254 C THR A 23 7.331 -1.701 -1.706 1.00 71.53 C ATOM 255 O THR A 23 8.117 -0.808 -2.010 1.00 23.42 O ATOM 256 CB THR A 23 8.359 -2.725 0.406 1.00 1.14 C ATOM 257 OG1 THR A 23 8.621 -3.976 -0.191 1.00 52.41 O ATOM 258 CG2 THR A 23 8.189 -2.909 1.913 1.00 10.42 C ATOM 0 H THR A 23 5.316 -2.019 0.780 1.00 64.33 H new ATOM 0 HA THR A 23 7.085 -1.032 0.269 1.00 15.24 H new ATOM 0 HB THR A 23 9.213 -2.077 0.210 1.00 1.14 H new ATOM 0 HG1 THR A 23 7.822 -4.285 -0.668 1.00 52.41 H new ATOM 0 HG21 THR A 23 9.065 -3.416 2.319 1.00 10.42 H new ATOM 0 HG22 THR A 23 8.081 -1.934 2.389 1.00 10.42 H new ATOM 0 HG23 THR A 23 7.300 -3.509 2.108 1.00 10.42 H new