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 -171:sc= -1.15 USER MOD Set 1.2: A 8 CYS SG : rot -89:sc= 1.12 USER MOD Set 1.3: A 10 CYS SG : rot 160:sc= 1.54 USER MOD Set 1.4: A 14 CYS SG : rot 115:sc= 1.78 USER MOD Set 1.5: A 20 CYS SG : rot 107:sc= -1.94 USER MOD Set 1.6: A 22 CYS SG : rot 52:sc= 0.541 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 180:sc=0.000246 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N CYS A 4 6.666 -1.404 4.545 1.00 43.20 N ATOM 27 CA CYS A 4 5.880 -1.608 3.351 1.00 2.01 C ATOM 28 C CYS A 4 6.870 -1.838 2.224 1.00 2.24 C ATOM 29 O CYS A 4 7.980 -1.303 2.223 1.00 63.42 O ATOM 30 CB CYS A 4 4.976 -0.427 3.013 1.00 3.32 C ATOM 31 SG CYS A 4 3.719 -0.851 1.783 1.00 62.04 S ATOM 0 HA CYS A 4 5.211 -2.455 3.503 1.00 2.01 H new ATOM 0 HB2 CYS A 4 4.487 -0.075 3.922 1.00 3.32 H new ATOM 0 HB3 CYS A 4 5.584 0.397 2.639 1.00 3.32 H new ATOM 0 HG CYS A 4 3.109 0.230 1.395 1.00 62.04 H new ATOM 36 N ASP A 5 6.428 -2.603 1.248 1.00 21.01 N ATOM 37 CA ASP A 5 7.171 -2.985 0.069 1.00 34.22 C ATOM 38 C ASP A 5 6.288 -2.813 -1.157 1.00 21.03 C ATOM 39 O ASP A 5 5.097 -2.475 -1.083 1.00 53.13 O ATOM 40 CB ASP A 5 7.668 -4.443 0.198 1.00 11.33 C ATOM 41 CG ASP A 5 6.558 -5.488 0.393 1.00 31.24 C ATOM 42 OD1 ASP A 5 5.359 -5.228 0.137 1.00 23.10 O ATOM 43 OD2 ASP A 5 6.838 -6.541 1.002 1.00 24.31 O ATOM 0 H ASP A 5 5.487 -2.996 1.258 1.00 21.01 H new ATOM 0 HA ASP A 5 8.047 -2.344 -0.036 1.00 34.22 H new ATOM 0 HB2 ASP A 5 8.235 -4.699 -0.697 1.00 11.33 H new ATOM 0 HB3 ASP A 5 8.357 -4.504 1.041 1.00 11.33 H new ATOM 48 N ASP A 6 6.941 -3.012 -2.289 1.00 35.21 N ATOM 49 CA ASP A 6 6.402 -2.959 -3.631 1.00 44.21 C ATOM 50 C ASP A 6 5.498 -4.171 -3.851 1.00 15.33 C ATOM 51 O ASP A 6 4.569 -4.076 -4.653 1.00 3.44 O ATOM 52 CB ASP A 6 7.563 -2.977 -4.625 1.00 53.11 C ATOM 53 CG ASP A 6 8.311 -4.308 -4.544 1.00 65.03 C ATOM 54 OD1 ASP A 6 8.984 -4.531 -3.511 1.00 0.44 O ATOM 55 OD2 ASP A 6 8.154 -5.132 -5.473 1.00 25.05 O ATOM 0 H ASP A 6 7.937 -3.231 -2.290 1.00 35.21 H new ATOM 0 HA ASP A 6 5.818 -2.050 -3.775 1.00 44.21 H new ATOM 0 HB2 ASP A 6 7.187 -2.825 -5.637 1.00 53.11 H new ATOM 0 HB3 ASP A 6 8.246 -2.155 -4.412 1.00 53.11 H new ATOM 60 N LYS A 7 5.716 -5.279 -3.120 1.00 41.15 N ATOM 61 CA LYS A 7 4.898 -6.488 -3.211 1.00 72.41 C ATOM 62 C LYS A 7 3.459 -6.108 -2.846 1.00 31.11 C ATOM 63 O LYS A 7 2.517 -6.568 -3.478 1.00 30.11 O ATOM 64 CB LYS A 7 5.434 -7.613 -2.301 1.00 72.30 C ATOM 65 CG LYS A 7 6.849 -8.099 -2.664 1.00 71.25 C ATOM 66 CD LYS A 7 7.446 -9.119 -1.671 1.00 62.33 C ATOM 67 CE LYS A 7 6.596 -10.388 -1.511 1.00 74.44 C ATOM 68 NZ LYS A 7 7.250 -11.463 -0.726 1.00 72.13 N ATOM 0 H LYS A 7 6.476 -5.354 -2.443 1.00 41.15 H new ATOM 0 HA LYS A 7 4.935 -6.882 -4.227 1.00 72.41 H new ATOM 0 HB2 LYS A 7 5.437 -7.260 -1.270 1.00 72.30 H new ATOM 0 HB3 LYS A 7 4.749 -8.459 -2.347 1.00 72.30 H new ATOM 0 HG2 LYS A 7 6.822 -8.549 -3.656 1.00 71.25 H new ATOM 0 HG3 LYS A 7 7.513 -7.236 -2.723 1.00 71.25 H new ATOM 0 HD2 LYS A 7 8.444 -9.400 -2.007 1.00 62.33 H new ATOM 0 HD3 LYS A 7 7.560 -8.642 -0.697 1.00 62.33 H new ATOM 0 HE2 LYS A 7 5.655 -10.123 -1.029 1.00 74.44 H new ATOM 0 HE3 LYS A 7 6.350 -10.774 -2.500 1.00 74.44 H new ATOM 0 HZ1 LYS A 7 6.614 -12.283 -0.664 1.00 72.13 H new ATOM 0 HZ2 LYS A 7 8.135 -11.746 -1.194 1.00 72.13 H new ATOM 0 HZ3 LYS A 7 7.461 -11.115 0.231 1.00 72.13 H new ATOM 82 N CYS A 8 3.291 -5.179 -1.896 1.00 24.00 N ATOM 83 CA CYS A 8 2.007 -4.667 -1.431 1.00 3.52 C ATOM 84 C CYS A 8 1.383 -3.696 -2.456 1.00 55.32 C ATOM 85 O CYS A 8 0.420 -2.995 -2.134 1.00 33.13 O ATOM 86 CB CYS A 8 2.262 -3.956 -0.093 1.00 15.02 C ATOM 87 SG CYS A 8 0.814 -3.352 0.808 1.00 3.51 S ATOM 0 H CYS A 8 4.081 -4.750 -1.415 1.00 24.00 H new ATOM 0 HA CYS A 8 1.298 -5.485 -1.307 1.00 3.52 H new ATOM 0 HB2 CYS A 8 2.803 -4.643 0.558 1.00 15.02 H new ATOM 0 HB3 CYS A 8 2.922 -3.109 -0.280 1.00 15.02 H new ATOM 0 HG CYS A 8 0.531 -2.145 0.416 1.00 3.51 H new ATOM 92 N GLY A 9 1.963 -3.546 -3.651 1.00 13.24 N ATOM 93 CA GLY A 9 1.491 -2.665 -4.708 1.00 33.41 C ATOM 94 C GLY A 9 1.621 -1.220 -4.257 1.00 15.45 C ATOM 95 O GLY A 9 0.852 -0.363 -4.688 1.00 54.53 O ATOM 0 H GLY A 9 2.806 -4.057 -3.912 1.00 13.24 H new ATOM 0 HA2 GLY A 9 2.070 -2.827 -5.617 1.00 33.41 H new ATOM 0 HA3 GLY A 9 0.452 -2.891 -4.947 1.00 33.41 H new ATOM 99 N CYS A 10 2.509 -0.979 -3.288 1.00 42.42 N ATOM 100 CA CYS A 10 2.743 0.337 -2.719 1.00 23.43 C ATOM 101 C CYS A 10 4.084 0.918 -3.124 1.00 52.22 C ATOM 102 O CYS A 10 5.099 0.232 -3.051 1.00 54.10 O ATOM 103 CB CYS A 10 2.751 0.268 -1.180 1.00 12.03 C ATOM 104 SG CYS A 10 1.199 -0.199 -0.339 1.00 42.23 S ATOM 0 H CYS A 10 3.091 -1.709 -2.876 1.00 42.42 H new ATOM 0 HA CYS A 10 1.936 0.966 -3.096 1.00 23.43 H new ATOM 0 HB2 CYS A 10 3.521 -0.443 -0.881 1.00 12.03 H new ATOM 0 HB3 CYS A 10 3.055 1.244 -0.803 1.00 12.03 H new ATOM 0 HG CYS A 10 1.466 -0.618 0.862 1.00 42.23 H new ATOM 109 N ALA A 11 4.059 2.200 -3.482 1.00 53.12 N ATOM 110 CA ALA A 11 5.255 2.944 -3.831 1.00 14.34 C ATOM 111 C ALA A 11 6.049 3.142 -2.525 1.00 73.41 C ATOM 112 O ALA A 11 5.517 2.905 -1.428 1.00 64.15 O ATOM 113 CB ALA A 11 4.853 4.279 -4.464 1.00 43.32 C ATOM 0 H ALA A 11 3.201 2.750 -3.537 1.00 53.12 H new ATOM 0 HA ALA A 11 5.872 2.418 -4.559 1.00 14.34 H new ATOM 0 HB1 ALA A 11 5.749 4.841 -4.728 1.00 43.32 H new ATOM 0 HB2 ALA A 11 4.264 4.093 -5.362 1.00 43.32 H new ATOM 0 HB3 ALA A 11 4.260 4.855 -3.754 1.00 43.32 H new ATOM 119 N VAL A 12 7.283 3.630 -2.634 1.00 63.14 N ATOM 120 CA VAL A 12 8.186 3.854 -1.515 1.00 12.41 C ATOM 121 C VAL A 12 8.646 5.324 -1.540 1.00 65.13 C ATOM 122 O VAL A 12 9.382 5.694 -2.457 1.00 30.31 O ATOM 123 CB VAL A 12 9.350 2.840 -1.617 1.00 13.00 C ATOM 124 CG1 VAL A 12 10.247 2.891 -0.375 1.00 34.44 C ATOM 125 CG2 VAL A 12 8.837 1.390 -1.762 1.00 34.43 C ATOM 0 H VAL A 12 7.691 3.887 -3.533 1.00 63.14 H new ATOM 0 HA VAL A 12 7.700 3.690 -0.553 1.00 12.41 H new ATOM 0 HB VAL A 12 9.916 3.123 -2.504 1.00 13.00 H new ATOM 0 HG11 VAL A 12 11.055 2.166 -0.479 1.00 34.44 H new ATOM 0 HG12 VAL A 12 10.668 3.891 -0.271 1.00 34.44 H new ATOM 0 HG13 VAL A 12 9.657 2.652 0.510 1.00 34.44 H new ATOM 0 HG21 VAL A 12 9.685 0.709 -1.831 1.00 34.43 H new ATOM 0 HG22 VAL A 12 8.232 1.130 -0.894 1.00 34.43 H new ATOM 0 HG23 VAL A 12 8.231 1.307 -2.664 1.00 34.43 H new ATOM 135 N PRO A 13 8.226 6.181 -0.589 1.00 24.12 N ATOM 136 CA PRO A 13 7.330 5.883 0.525 1.00 61.10 C ATOM 137 C PRO A 13 5.891 5.741 0.012 1.00 4.21 C ATOM 138 O PRO A 13 5.577 6.130 -1.114 1.00 60.54 O ATOM 139 CB PRO A 13 7.476 7.077 1.475 1.00 23.15 C ATOM 140 CG PRO A 13 7.757 8.240 0.525 1.00 43.22 C ATOM 141 CD PRO A 13 8.607 7.588 -0.563 1.00 71.31 C ATOM 0 HA PRO A 13 7.571 4.946 1.027 1.00 61.10 H new ATOM 0 HB2 PRO A 13 6.570 7.242 2.058 1.00 23.15 H new ATOM 0 HB3 PRO A 13 8.290 6.930 2.185 1.00 23.15 H new ATOM 0 HG2 PRO A 13 6.838 8.664 0.121 1.00 43.22 H new ATOM 0 HG3 PRO A 13 8.289 9.050 1.023 1.00 43.22 H new ATOM 0 HD2 PRO A 13 8.428 8.058 -1.530 1.00 71.31 H new ATOM 0 HD3 PRO A 13 9.669 7.700 -0.346 1.00 71.31 H new ATOM 149 N CYS A 14 4.993 5.161 0.807 1.00 71.25 N ATOM 150 CA CYS A 14 3.606 5.008 0.388 1.00 43.12 C ATOM 151 C CYS A 14 2.923 6.377 0.535 1.00 40.11 C ATOM 152 O CYS A 14 3.001 6.945 1.627 1.00 23.22 O ATOM 153 CB CYS A 14 2.953 3.923 1.232 1.00 72.52 C ATOM 154 SG CYS A 14 1.340 3.307 0.727 1.00 50.10 S ATOM 0 H CYS A 14 5.201 4.793 1.736 1.00 71.25 H new ATOM 0 HA CYS A 14 3.519 4.694 -0.652 1.00 43.12 H new ATOM 0 HB2 CYS A 14 3.636 3.075 1.270 1.00 72.52 H new ATOM 0 HB3 CYS A 14 2.860 4.303 2.249 1.00 72.52 H new ATOM 0 HG CYS A 14 1.438 2.054 0.397 1.00 50.10 H new ATOM 159 N PRO A 15 2.222 6.884 -0.497 1.00 43.01 N ATOM 160 CA PRO A 15 1.572 8.188 -0.425 1.00 42.44 C ATOM 161 C PRO A 15 0.544 8.317 0.697 1.00 54.42 C ATOM 162 O PRO A 15 0.501 9.324 1.409 1.00 63.43 O ATOM 163 CB PRO A 15 0.865 8.404 -1.774 1.00 53.34 C ATOM 164 CG PRO A 15 1.265 7.238 -2.678 1.00 0.55 C ATOM 165 CD PRO A 15 2.077 6.276 -1.813 1.00 24.02 C ATOM 0 HA PRO A 15 2.338 8.934 -0.211 1.00 42.44 H new ATOM 0 HB2 PRO A 15 -0.216 8.437 -1.642 1.00 53.34 H new ATOM 0 HB3 PRO A 15 1.161 9.355 -2.217 1.00 53.34 H new ATOM 0 HG2 PRO A 15 0.383 6.743 -3.085 1.00 0.55 H new ATOM 0 HG3 PRO A 15 1.854 7.589 -3.525 1.00 0.55 H new ATOM 0 HD2 PRO A 15 1.574 5.312 -1.736 1.00 24.02 H new ATOM 0 HD3 PRO A 15 3.054 6.091 -2.259 1.00 24.02 H new ATOM 173 N GLY A 16 -0.249 7.264 0.879 1.00 43.31 N ATOM 174 CA GLY A 16 -1.336 7.182 1.841 1.00 15.12 C ATOM 175 C GLY A 16 -2.611 7.009 1.028 1.00 53.44 C ATOM 176 O GLY A 16 -2.504 6.547 -0.107 1.00 32.52 O ATOM 0 H GLY A 16 -0.144 6.408 0.334 1.00 43.31 H new ATOM 0 HA2 GLY A 16 -1.191 6.343 2.521 1.00 15.12 H new ATOM 0 HA3 GLY A 16 -1.383 8.083 2.452 1.00 15.12 H new ATOM 180 N GLY A 17 -3.779 7.300 1.610 1.00 71.02 N ATOM 181 CA GLY A 17 -5.115 7.186 1.013 1.00 44.22 C ATOM 182 C GLY A 17 -5.121 7.176 -0.515 1.00 53.23 C ATOM 183 O GLY A 17 -5.466 6.144 -1.099 1.00 42.50 O ATOM 0 H GLY A 17 -3.820 7.643 2.570 1.00 71.02 H new ATOM 0 HA2 GLY A 17 -5.584 6.270 1.373 1.00 44.22 H new ATOM 0 HA3 GLY A 17 -5.728 8.017 1.362 1.00 44.22 H new ATOM 187 N THR A 18 -4.700 8.280 -1.143 1.00 4.34 N ATOM 188 CA THR A 18 -4.634 8.437 -2.588 1.00 4.10 C ATOM 189 C THR A 18 -3.712 7.373 -3.215 1.00 20.33 C ATOM 190 O THR A 18 -2.482 7.514 -3.215 1.00 1.33 O ATOM 191 CB THR A 18 -4.168 9.860 -2.956 1.00 41.31 C ATOM 192 OG1 THR A 18 -4.840 10.855 -2.202 1.00 54.14 O ATOM 193 CG2 THR A 18 -4.402 10.132 -4.444 1.00 30.12 C ATOM 0 H THR A 18 -4.388 9.110 -0.638 1.00 4.34 H new ATOM 0 HA THR A 18 -5.635 8.291 -2.995 1.00 4.10 H new ATOM 0 HB THR A 18 -3.104 9.910 -2.725 1.00 41.31 H new ATOM 0 HG1 THR A 18 -4.514 11.741 -2.465 1.00 54.14 H new ATOM 0 HG21 THR A 18 -4.068 11.141 -4.686 1.00 30.12 H new ATOM 0 HG22 THR A 18 -3.841 9.411 -5.038 1.00 30.12 H new ATOM 0 HG23 THR A 18 -5.465 10.038 -4.668 1.00 30.12 H new ATOM 201 N GLY A 19 -4.301 6.312 -3.772 1.00 20.42 N ATOM 202 CA GLY A 19 -3.597 5.215 -4.419 1.00 61.12 C ATOM 203 C GLY A 19 -3.139 4.114 -3.463 1.00 35.31 C ATOM 204 O GLY A 19 -2.312 3.284 -3.853 1.00 44.23 O ATOM 0 H GLY A 19 -5.314 6.194 -3.783 1.00 20.42 H new ATOM 0 HA2 GLY A 19 -4.248 4.776 -5.175 1.00 61.12 H new ATOM 0 HA3 GLY A 19 -2.726 5.614 -4.940 1.00 61.12 H new ATOM 208 N CYS A 20 -3.636 4.041 -2.218 1.00 53.43 N ATOM 209 CA CYS A 20 -3.181 2.994 -1.323 1.00 52.32 C ATOM 210 C CYS A 20 -3.951 1.691 -1.211 1.00 23.12 C ATOM 211 O CYS A 20 -5.109 1.590 -0.819 1.00 1.10 O ATOM 212 CB CYS A 20 -2.819 3.482 0.055 1.00 12.31 C ATOM 213 SG CYS A 20 -1.838 2.234 0.884 1.00 21.22 S ATOM 0 H CYS A 20 -4.331 4.678 -1.828 1.00 53.43 H new ATOM 0 HA CYS A 20 -2.295 2.708 -1.890 1.00 52.32 H new ATOM 0 HB2 CYS A 20 -2.260 4.415 -0.012 1.00 12.31 H new ATOM 0 HB3 CYS A 20 -3.722 3.692 0.628 1.00 12.31 H new ATOM 0 HG CYS A 20 -0.598 2.621 0.937 1.00 21.22 H new ATOM 218 N ARG A 21 -3.115 0.666 -1.364 1.00 43.21 N ATOM 219 CA ARG A 21 -3.326 -0.742 -1.269 1.00 53.15 C ATOM 220 C ARG A 21 -2.611 -1.089 0.035 1.00 35.34 C ATOM 221 O ARG A 21 -1.401 -1.326 0.143 1.00 42.01 O ATOM 222 CB ARG A 21 -2.844 -1.548 -2.494 1.00 73.22 C ATOM 223 CG ARG A 21 -1.731 -0.941 -3.356 1.00 71.02 C ATOM 224 CD ARG A 21 -2.226 0.105 -4.372 1.00 61.04 C ATOM 225 NE ARG A 21 -2.948 -0.509 -5.488 1.00 43.30 N ATOM 226 CZ ARG A 21 -2.440 -1.025 -6.609 1.00 42.21 C ATOM 227 NH1 ARG A 21 -1.128 -1.014 -6.844 1.00 15.12 N ATOM 228 NH2 ARG A 21 -3.284 -1.553 -7.484 1.00 70.24 N ATOM 0 H ARG A 21 -2.138 0.855 -1.590 1.00 43.21 H new ATOM 0 HA ARG A 21 -4.382 -1.012 -1.262 1.00 53.15 H new ATOM 0 HB2 ARG A 21 -2.502 -2.521 -2.141 1.00 73.22 H new ATOM 0 HB3 ARG A 21 -3.706 -1.727 -3.137 1.00 73.22 H new ATOM 0 HG2 ARG A 21 -0.992 -0.477 -2.703 1.00 71.02 H new ATOM 0 HG3 ARG A 21 -1.223 -1.742 -3.893 1.00 71.02 H new ATOM 0 HD2 ARG A 21 -2.878 0.819 -3.868 1.00 61.04 H new ATOM 0 HD3 ARG A 21 -1.375 0.667 -4.757 1.00 61.04 H new ATOM 0 HE ARG A 21 -3.963 -0.547 -5.398 1.00 43.30 H new ATOM 0 HH11 ARG A 21 -0.491 -0.606 -6.160 1.00 15.12 H new ATOM 0 HH12 ARG A 21 -0.761 -1.414 -7.708 1.00 15.12 H new ATOM 0 HH21 ARG A 21 -4.285 -1.555 -7.289 1.00 70.24 H new ATOM 0 HH22 ARG A 21 -2.932 -1.957 -8.352 1.00 70.24 H new ATOM 242 N CYS A 22 -3.260 -0.724 1.121 1.00 33.11 N ATOM 243 CA CYS A 22 -2.829 -1.047 2.490 1.00 32.32 C ATOM 244 C CYS A 22 -4.052 -1.364 3.366 1.00 31.22 C ATOM 245 O CYS A 22 -3.891 -1.817 4.497 1.00 22.31 O ATOM 246 CB CYS A 22 -1.910 -0.037 3.204 1.00 72.33 C ATOM 247 SG CYS A 22 -0.120 0.081 2.782 1.00 65.52 S ATOM 0 H CYS A 22 -4.123 -0.182 1.089 1.00 33.11 H new ATOM 0 HA CYS A 22 -2.188 -1.918 2.356 1.00 32.32 H new ATOM 0 HB2 CYS A 22 -2.341 0.952 3.048 1.00 72.33 H new ATOM 0 HB3 CYS A 22 -1.973 -0.247 4.272 1.00 72.33 H new ATOM 0 HG CYS A 22 0.014 0.224 1.497 1.00 65.52 H new ATOM 252 N THR A 23 -5.265 -1.111 2.877 1.00 64.24 N ATOM 253 CA THR A 23 -6.496 -1.373 3.592 1.00 11.55 C ATOM 254 C THR A 23 -7.126 -2.662 3.067 1.00 4.43 C ATOM 255 O THR A 23 -6.938 -3.019 1.899 1.00 73.21 O ATOM 256 CB THR A 23 -7.419 -0.159 3.391 1.00 74.15 C ATOM 257 OG1 THR A 23 -8.630 -0.317 4.092 1.00 50.23 O ATOM 258 CG2 THR A 23 -7.771 0.111 1.921 1.00 24.12 C ATOM 0 H THR A 23 -5.414 -0.709 1.951 1.00 64.24 H new ATOM 0 HA THR A 23 -6.318 -1.512 4.658 1.00 11.55 H new ATOM 0 HB THR A 23 -6.849 0.687 3.774 1.00 74.15 H new ATOM 0 HG1 THR A 23 -9.196 0.470 3.948 1.00 50.23 H new ATOM 0 HG21 THR A 23 -8.424 0.981 1.857 1.00 24.12 H new ATOM 0 HG22 THR A 23 -6.858 0.301 1.357 1.00 24.12 H new ATOM 0 HG23 THR A 23 -8.281 -0.757 1.504 1.00 24.12 H new