USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=8 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 -151:sc= 0.233 USER MOD Set 1.2: A 8 CYS SG : rot -42:sc= 0.302 USER MOD Set 1.3: A 10 CYS SG : rot 52:sc= 3.35 USER MOD Set 1.4: A 14 CYS SG : rot 117:sc= 1.41 USER MOD Set 1.5: A 20 CYS SG : rot 122:sc= -2.03! USER MOD Set 1.6: A 22 CYS SG : rot 42:sc= 0.438 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.0371 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N CYS A 4 5.621 -1.040 5.463 1.00 42.32 N ATOM 27 CA CYS A 4 5.045 -1.759 4.341 1.00 34.31 C ATOM 28 C CYS A 4 6.109 -1.853 3.257 1.00 44.25 C ATOM 29 O CYS A 4 7.075 -1.084 3.247 1.00 62.43 O ATOM 30 CB CYS A 4 3.818 -0.992 3.861 1.00 31.33 C ATOM 31 SG CYS A 4 2.719 -1.960 2.802 1.00 61.11 S ATOM 0 HA CYS A 4 4.732 -2.767 4.615 1.00 34.31 H new ATOM 0 HB2 CYS A 4 3.257 -0.643 4.728 1.00 31.33 H new ATOM 0 HB3 CYS A 4 4.145 -0.107 3.316 1.00 31.33 H new ATOM 0 HG CYS A 4 2.095 -1.166 1.983 1.00 61.11 H new ATOM 36 N ASP A 5 5.875 -2.744 2.306 1.00 32.20 N ATOM 37 CA ASP A 5 6.748 -3.021 1.192 1.00 2.53 C ATOM 38 C ASP A 5 5.974 -2.959 -0.114 1.00 22.43 C ATOM 39 O ASP A 5 4.746 -2.780 -0.142 1.00 24.43 O ATOM 40 CB ASP A 5 7.351 -4.422 1.393 1.00 3.53 C ATOM 41 CG ASP A 5 6.327 -5.567 1.402 1.00 33.24 C ATOM 42 OD1 ASP A 5 5.104 -5.356 1.222 1.00 40.51 O ATOM 43 OD2 ASP A 5 6.758 -6.705 1.664 1.00 10.13 O ATOM 0 H ASP A 5 5.031 -3.316 2.296 1.00 32.20 H new ATOM 0 HA ASP A 5 7.542 -2.276 1.144 1.00 2.53 H new ATOM 0 HB2 ASP A 5 8.076 -4.608 0.601 1.00 3.53 H new ATOM 0 HB3 ASP A 5 7.898 -4.435 2.335 1.00 3.53 H new ATOM 48 N ASP A 6 6.740 -3.128 -1.188 1.00 5.11 N ATOM 49 CA ASP A 6 6.251 -3.136 -2.552 1.00 32.04 C ATOM 50 C ASP A 6 5.340 -4.324 -2.788 1.00 73.31 C ATOM 51 O ASP A 6 4.349 -4.203 -3.500 1.00 14.33 O ATOM 52 CB ASP A 6 7.417 -3.236 -3.525 1.00 32.05 C ATOM 53 CG ASP A 6 6.874 -3.149 -4.947 1.00 73.01 C ATOM 54 OD1 ASP A 6 6.382 -2.059 -5.322 1.00 15.11 O ATOM 55 OD2 ASP A 6 6.925 -4.168 -5.669 1.00 42.42 O ATOM 0 H ASP A 6 7.749 -3.267 -1.125 1.00 5.11 H new ATOM 0 HA ASP A 6 5.699 -2.210 -2.713 1.00 32.04 H new ATOM 0 HB2 ASP A 6 8.131 -2.433 -3.343 1.00 32.05 H new ATOM 0 HB3 ASP A 6 7.950 -4.176 -3.381 1.00 32.05 H new ATOM 60 N LYS A 7 5.641 -5.468 -2.165 1.00 5.21 N ATOM 61 CA LYS A 7 4.833 -6.663 -2.335 1.00 32.33 C ATOM 62 C LYS A 7 3.388 -6.368 -1.957 1.00 52.10 C ATOM 63 O LYS A 7 2.481 -6.811 -2.665 1.00 33.34 O ATOM 64 CB LYS A 7 5.431 -7.852 -1.581 1.00 2.21 C ATOM 65 CG LYS A 7 6.809 -8.270 -2.142 1.00 64.40 C ATOM 66 CD LYS A 7 7.969 -8.085 -1.151 1.00 53.31 C ATOM 67 CE LYS A 7 8.004 -9.109 -0.009 1.00 64.23 C ATOM 68 NZ LYS A 7 8.371 -10.474 -0.454 1.00 33.20 N ATOM 0 H LYS A 7 6.439 -5.584 -1.541 1.00 5.21 H new ATOM 0 HA LYS A 7 4.835 -6.956 -3.385 1.00 32.33 H new ATOM 0 HB2 LYS A 7 5.533 -7.596 -0.526 1.00 2.21 H new ATOM 0 HB3 LYS A 7 4.746 -8.698 -1.639 1.00 2.21 H new ATOM 0 HG2 LYS A 7 6.765 -9.317 -2.443 1.00 64.40 H new ATOM 0 HG3 LYS A 7 7.016 -7.688 -3.040 1.00 64.40 H new ATOM 0 HD2 LYS A 7 8.910 -8.139 -1.699 1.00 53.31 H new ATOM 0 HD3 LYS A 7 7.907 -7.085 -0.722 1.00 53.31 H new ATOM 0 HE2 LYS A 7 8.717 -8.777 0.745 1.00 64.23 H new ATOM 0 HE3 LYS A 7 7.025 -9.142 0.470 1.00 64.23 H new ATOM 0 HZ1 LYS A 7 8.376 -11.116 0.364 1.00 33.20 H new ATOM 0 HZ2 LYS A 7 7.678 -10.809 -1.153 1.00 33.20 H new ATOM 0 HZ3 LYS A 7 9.317 -10.456 -0.886 1.00 33.20 H new ATOM 82 N CYS A 8 3.138 -5.552 -0.929 1.00 20.54 N ATOM 83 CA CYS A 8 1.781 -5.207 -0.548 1.00 54.43 C ATOM 84 C CYS A 8 1.126 -4.214 -1.543 1.00 70.13 C ATOM 85 O CYS A 8 0.104 -3.620 -1.193 1.00 75.32 O ATOM 86 CB CYS A 8 1.822 -4.642 0.869 1.00 11.14 C ATOM 87 SG CYS A 8 0.201 -4.227 1.582 1.00 11.51 S ATOM 0 H CYS A 8 3.861 -5.123 -0.352 1.00 20.54 H new ATOM 0 HA CYS A 8 1.157 -6.100 -0.576 1.00 54.43 H new ATOM 0 HB2 CYS A 8 2.312 -5.367 1.518 1.00 11.14 H new ATOM 0 HB3 CYS A 8 2.441 -3.745 0.868 1.00 11.14 H new ATOM 0 HG CYS A 8 -0.534 -3.647 0.680 1.00 11.51 H new ATOM 92 N GLY A 9 1.675 -3.943 -2.733 1.00 53.41 N ATOM 93 CA GLY A 9 1.072 -3.021 -3.690 1.00 13.22 C ATOM 94 C GLY A 9 1.181 -1.635 -3.101 1.00 52.31 C ATOM 95 O GLY A 9 0.192 -0.905 -2.995 1.00 32.44 O ATOM 0 H GLY A 9 2.549 -4.359 -3.055 1.00 53.41 H new ATOM 0 HA2 GLY A 9 1.585 -3.073 -4.650 1.00 13.22 H new ATOM 0 HA3 GLY A 9 0.029 -3.282 -3.871 1.00 13.22 H new ATOM 99 N CYS A 10 2.340 -1.328 -2.526 1.00 72.35 N ATOM 100 CA CYS A 10 2.567 -0.046 -1.891 1.00 31.53 C ATOM 101 C CYS A 10 3.939 0.537 -2.194 1.00 53.42 C ATOM 102 O CYS A 10 4.956 -0.142 -2.083 1.00 40.20 O ATOM 103 CB CYS A 10 2.404 -0.234 -0.372 1.00 11.12 C ATOM 104 SG CYS A 10 0.805 -0.924 0.239 1.00 3.52 S ATOM 0 H CYS A 10 3.140 -1.960 -2.490 1.00 72.35 H new ATOM 0 HA CYS A 10 1.840 0.663 -2.288 1.00 31.53 H new ATOM 0 HB2 CYS A 10 3.205 -0.887 -0.027 1.00 11.12 H new ATOM 0 HB3 CYS A 10 2.555 0.735 0.104 1.00 11.12 H new ATOM 0 HG CYS A 10 0.539 -2.028 -0.394 1.00 3.52 H new ATOM 109 N ALA A 11 3.956 1.826 -2.527 1.00 60.31 N ATOM 110 CA ALA A 11 5.191 2.546 -2.788 1.00 44.03 C ATOM 111 C ALA A 11 5.916 2.680 -1.437 1.00 62.23 C ATOM 112 O ALA A 11 5.367 2.320 -0.383 1.00 31.25 O ATOM 113 CB ALA A 11 4.906 3.912 -3.425 1.00 41.53 C ATOM 0 H ALA A 11 3.115 2.395 -2.622 1.00 60.31 H new ATOM 0 HA ALA A 11 5.818 2.011 -3.501 1.00 44.03 H new ATOM 0 HB1 ALA A 11 5.847 4.431 -3.610 1.00 41.53 H new ATOM 0 HB2 ALA A 11 4.378 3.771 -4.368 1.00 41.53 H new ATOM 0 HB3 ALA A 11 4.291 4.507 -2.750 1.00 41.53 H new ATOM 119 N VAL A 12 7.134 3.208 -1.452 1.00 75.34 N ATOM 120 CA VAL A 12 7.943 3.392 -0.261 1.00 10.51 C ATOM 121 C VAL A 12 8.331 4.878 -0.253 1.00 34.35 C ATOM 122 O VAL A 12 9.219 5.258 -1.020 1.00 43.21 O ATOM 123 CB VAL A 12 9.128 2.403 -0.299 1.00 20.23 C ATOM 124 CG1 VAL A 12 10.001 2.554 0.946 1.00 54.50 C ATOM 125 CG2 VAL A 12 8.653 0.937 -0.369 1.00 22.14 C ATOM 0 H VAL A 12 7.591 3.524 -2.307 1.00 75.34 H new ATOM 0 HA VAL A 12 7.428 3.169 0.674 1.00 10.51 H new ATOM 0 HB VAL A 12 9.698 2.642 -1.197 1.00 20.23 H new ATOM 0 HG11 VAL A 12 10.829 1.847 0.897 1.00 54.50 H new ATOM 0 HG12 VAL A 12 10.393 3.570 0.994 1.00 54.50 H new ATOM 0 HG13 VAL A 12 9.404 2.353 1.836 1.00 54.50 H new ATOM 0 HG21 VAL A 12 9.519 0.275 -0.394 1.00 22.14 H new ATOM 0 HG22 VAL A 12 8.047 0.709 0.508 1.00 22.14 H new ATOM 0 HG23 VAL A 12 8.058 0.790 -1.270 1.00 22.14 H new ATOM 135 N PRO A 13 7.695 5.740 0.565 1.00 73.32 N ATOM 136 CA PRO A 13 6.620 5.444 1.514 1.00 13.00 C ATOM 137 C PRO A 13 5.283 5.148 0.821 1.00 25.43 C ATOM 138 O PRO A 13 5.091 5.494 -0.349 1.00 30.53 O ATOM 139 CB PRO A 13 6.510 6.713 2.357 1.00 35.01 C ATOM 140 CG PRO A 13 6.895 7.818 1.379 1.00 2.42 C ATOM 141 CD PRO A 13 8.014 7.163 0.585 1.00 32.41 C ATOM 0 HA PRO A 13 6.842 4.550 2.097 1.00 13.00 H new ATOM 0 HB2 PRO A 13 5.501 6.852 2.744 1.00 35.01 H new ATOM 0 HB3 PRO A 13 7.180 6.685 3.216 1.00 35.01 H new ATOM 0 HG2 PRO A 13 6.059 8.109 0.742 1.00 2.42 H new ATOM 0 HG3 PRO A 13 7.232 8.718 1.893 1.00 2.42 H new ATOM 0 HD2 PRO A 13 8.067 7.568 -0.426 1.00 32.41 H new ATOM 0 HD3 PRO A 13 8.983 7.342 1.051 1.00 32.41 H new ATOM 149 N CYS A 14 4.364 4.487 1.538 1.00 51.21 N ATOM 150 CA CYS A 14 3.059 4.169 0.972 1.00 62.34 C ATOM 151 C CYS A 14 2.293 5.485 0.792 1.00 45.31 C ATOM 152 O CYS A 14 2.280 6.268 1.739 1.00 30.44 O ATOM 153 CB CYS A 14 2.306 3.197 1.893 1.00 72.21 C ATOM 154 SG CYS A 14 0.761 2.501 1.224 1.00 11.24 S ATOM 0 H CYS A 14 4.503 4.169 2.497 1.00 51.21 H new ATOM 0 HA CYS A 14 3.164 3.676 0.005 1.00 62.34 H new ATOM 0 HB2 CYS A 14 2.974 2.373 2.143 1.00 72.21 H new ATOM 0 HB3 CYS A 14 2.075 3.715 2.824 1.00 72.21 H new ATOM 0 HG CYS A 14 0.879 1.211 1.113 1.00 11.24 H new ATOM 159 N PRO A 15 1.605 5.710 -0.341 1.00 20.31 N ATOM 160 CA PRO A 15 0.855 6.942 -0.579 1.00 30.41 C ATOM 161 C PRO A 15 -0.258 7.158 0.435 1.00 53.43 C ATOM 162 O PRO A 15 -0.387 8.221 1.040 1.00 53.22 O ATOM 163 CB PRO A 15 0.242 6.804 -1.982 1.00 12.45 C ATOM 164 CG PRO A 15 0.338 5.324 -2.303 1.00 2.44 C ATOM 165 CD PRO A 15 1.557 4.862 -1.521 1.00 5.51 C ATOM 0 HA PRO A 15 1.524 7.798 -0.489 1.00 30.41 H new ATOM 0 HB2 PRO A 15 -0.793 7.146 -1.997 1.00 12.45 H new ATOM 0 HB3 PRO A 15 0.786 7.403 -2.712 1.00 12.45 H new ATOM 0 HG2 PRO A 15 -0.561 4.789 -1.996 1.00 2.44 H new ATOM 0 HG3 PRO A 15 0.461 5.154 -3.373 1.00 2.44 H new ATOM 0 HD2 PRO A 15 1.472 3.811 -1.246 1.00 5.51 H new ATOM 0 HD3 PRO A 15 2.466 4.963 -2.114 1.00 5.51 H new ATOM 173 N GLY A 16 -1.021 6.094 0.673 1.00 32.43 N ATOM 174 CA GLY A 16 -2.166 6.127 1.557 1.00 1.31 C ATOM 175 C GLY A 16 -3.321 6.715 0.743 1.00 72.11 C ATOM 176 O GLY A 16 -3.139 7.579 -0.119 1.00 13.23 O ATOM 0 H GLY A 16 -0.854 5.181 0.251 1.00 32.43 H new ATOM 0 HA2 GLY A 16 -2.411 5.126 1.913 1.00 1.31 H new ATOM 0 HA3 GLY A 16 -1.960 6.737 2.437 1.00 1.31 H new ATOM 180 N GLY A 17 -4.530 6.253 1.024 1.00 14.35 N ATOM 181 CA GLY A 17 -5.720 6.699 0.323 1.00 71.24 C ATOM 182 C GLY A 17 -5.676 6.217 -1.117 1.00 62.44 C ATOM 183 O GLY A 17 -5.290 5.074 -1.366 1.00 15.42 O ATOM 0 H GLY A 17 -4.712 5.557 1.747 1.00 14.35 H new ATOM 0 HA2 GLY A 17 -6.611 6.314 0.818 1.00 71.24 H new ATOM 0 HA3 GLY A 17 -5.784 7.787 0.351 1.00 71.24 H new ATOM 187 N THR A 18 -6.085 7.088 -2.031 1.00 51.21 N ATOM 188 CA THR A 18 -6.175 6.932 -3.473 1.00 53.53 C ATOM 189 C THR A 18 -5.046 6.101 -4.083 1.00 23.23 C ATOM 190 O THR A 18 -3.949 6.609 -4.327 1.00 74.51 O ATOM 191 CB THR A 18 -6.280 8.323 -4.145 1.00 3.13 C ATOM 192 OG1 THR A 18 -5.700 9.359 -3.352 1.00 43.24 O ATOM 193 CG2 THR A 18 -7.740 8.687 -4.404 1.00 42.12 C ATOM 0 H THR A 18 -6.394 8.018 -1.748 1.00 51.21 H new ATOM 0 HA THR A 18 -7.082 6.360 -3.670 1.00 53.53 H new ATOM 0 HB THR A 18 -5.729 8.248 -5.082 1.00 3.13 H new ATOM 0 HG1 THR A 18 -5.789 10.216 -3.818 1.00 43.24 H new ATOM 0 HG21 THR A 18 -7.792 9.668 -4.877 1.00 42.12 H new ATOM 0 HG22 THR A 18 -8.189 7.943 -5.062 1.00 42.12 H new ATOM 0 HG23 THR A 18 -8.282 8.710 -3.459 1.00 42.12 H new ATOM 201 N GLY A 19 -5.326 4.824 -4.335 1.00 42.12 N ATOM 202 CA GLY A 19 -4.415 3.869 -4.948 1.00 4.32 C ATOM 203 C GLY A 19 -3.916 2.781 -4.014 1.00 20.12 C ATOM 204 O GLY A 19 -3.394 1.760 -4.467 1.00 1.20 O ATOM 0 H GLY A 19 -6.231 4.413 -4.107 1.00 42.12 H new ATOM 0 HA2 GLY A 19 -4.917 3.401 -5.795 1.00 4.32 H new ATOM 0 HA3 GLY A 19 -3.556 4.410 -5.346 1.00 4.32 H new ATOM 208 N CYS A 20 -4.088 2.939 -2.705 1.00 24.45 N ATOM 209 CA CYS A 20 -3.589 1.970 -1.758 1.00 55.33 C ATOM 210 C CYS A 20 -4.302 0.640 -1.624 1.00 12.14 C ATOM 211 O CYS A 20 -5.519 0.500 -1.518 1.00 24.21 O ATOM 212 CB CYS A 20 -3.303 2.619 -0.404 1.00 41.30 C ATOM 213 SG CYS A 20 -2.433 1.515 0.759 1.00 42.31 S ATOM 0 H CYS A 20 -4.571 3.733 -2.284 1.00 24.45 H new ATOM 0 HA CYS A 20 -2.660 1.648 -2.228 1.00 55.33 H new ATOM 0 HB2 CYS A 20 -2.704 3.516 -0.559 1.00 41.30 H new ATOM 0 HB3 CYS A 20 -4.244 2.938 0.044 1.00 41.30 H new ATOM 0 HG CYS A 20 -1.314 2.066 1.126 1.00 42.31 H new ATOM 218 N ARG A 21 -3.401 -0.335 -1.509 1.00 41.03 N ATOM 219 CA ARG A 21 -3.567 -1.732 -1.289 1.00 21.25 C ATOM 220 C ARG A 21 -3.173 -1.873 0.177 1.00 24.44 C ATOM 221 O ARG A 21 -2.016 -2.140 0.559 1.00 73.13 O ATOM 222 CB ARG A 21 -2.699 -2.587 -2.223 1.00 43.22 C ATOM 223 CG ARG A 21 -3.225 -2.692 -3.660 1.00 73.31 C ATOM 224 CD ARG A 21 -2.699 -1.608 -4.606 1.00 41.22 C ATOM 225 NE ARG A 21 -3.035 -1.918 -6.003 1.00 14.11 N ATOM 226 CZ ARG A 21 -3.444 -1.089 -6.969 1.00 70.31 C ATOM 227 NH1 ARG A 21 -3.633 0.208 -6.768 1.00 34.42 N ATOM 228 NH2 ARG A 21 -3.687 -1.608 -8.157 1.00 52.11 N ATOM 0 H ARG A 21 -2.409 -0.108 -1.581 1.00 41.03 H new ATOM 0 HA ARG A 21 -4.575 -2.088 -1.502 1.00 21.25 H new ATOM 0 HB2 ARG A 21 -1.693 -2.169 -2.247 1.00 43.22 H new ATOM 0 HB3 ARG A 21 -2.617 -3.590 -1.805 1.00 43.22 H new ATOM 0 HG2 ARG A 21 -2.957 -3.669 -4.062 1.00 73.31 H new ATOM 0 HG3 ARG A 21 -4.314 -2.643 -3.640 1.00 73.31 H new ATOM 0 HD2 ARG A 21 -3.125 -0.643 -4.332 1.00 41.22 H new ATOM 0 HD3 ARG A 21 -1.618 -1.521 -4.499 1.00 41.22 H new ATOM 0 HE ARG A 21 -2.944 -2.898 -6.272 1.00 14.11 H new ATOM 0 HH11 ARG A 21 -3.465 0.611 -5.846 1.00 34.42 H new ATOM 0 HH12 ARG A 21 -3.946 0.803 -7.535 1.00 34.42 H new ATOM 0 HH21 ARG A 21 -3.561 -2.608 -8.312 1.00 52.11 H new ATOM 0 HH22 ARG A 21 -4.001 -1.009 -8.921 1.00 52.11 H new ATOM 242 N CYS A 22 -4.052 -1.402 1.047 1.00 52.13 N ATOM 243 CA CYS A 22 -3.894 -1.543 2.501 1.00 51.45 C ATOM 244 C CYS A 22 -5.243 -1.637 3.228 1.00 50.10 C ATOM 245 O CYS A 22 -5.345 -2.387 4.194 1.00 50.21 O ATOM 246 CB CYS A 22 -2.966 -0.538 3.199 1.00 32.25 C ATOM 247 SG CYS A 22 -1.142 -0.651 3.008 1.00 11.43 S ATOM 0 H CYS A 22 -4.901 -0.908 0.772 1.00 52.13 H new ATOM 0 HA CYS A 22 -3.367 -2.494 2.586 1.00 51.45 H new ATOM 0 HB2 CYS A 22 -3.262 0.456 2.865 1.00 32.25 H new ATOM 0 HB3 CYS A 22 -3.180 -0.592 4.266 1.00 32.25 H new ATOM 0 HG CYS A 22 -0.851 -0.915 1.769 1.00 11.43 H new ATOM 252 N THR A 23 -6.282 -0.917 2.810 1.00 23.41 N ATOM 253 CA THR A 23 -7.592 -0.988 3.455 1.00 4.52 C ATOM 254 C THR A 23 -8.212 -2.378 3.223 1.00 50.30 C ATOM 255 O THR A 23 -7.663 -3.178 2.459 1.00 13.41 O ATOM 256 CB THR A 23 -8.455 0.172 2.918 1.00 71.44 C ATOM 257 OG1 THR A 23 -9.645 0.288 3.655 1.00 34.14 O ATOM 258 CG2 THR A 23 -8.831 0.066 1.436 1.00 33.15 C ATOM 0 H THR A 23 -6.241 -0.272 2.021 1.00 23.41 H new ATOM 0 HA THR A 23 -7.516 -0.871 4.536 1.00 4.52 H new ATOM 0 HB THR A 23 -7.821 1.051 3.030 1.00 71.44 H new ATOM 0 HG1 THR A 23 -10.178 1.030 3.301 1.00 34.14 H new ATOM 0 HG21 THR A 23 -9.437 0.926 1.152 1.00 33.15 H new ATOM 0 HG22 THR A 23 -7.924 0.045 0.831 1.00 33.15 H new ATOM 0 HG23 THR A 23 -9.399 -0.849 1.269 1.00 33.15 H new