USER MOD reduce.3.24.130724 H: found=0, std=0, add=120, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 117 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 Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 26:sc= 0.267 USER MOD Single : A 8 CYS SG : rot -158:sc= 0.329 USER MOD Single : A 12 GLN : amide:sc= -0.162 K(o=-0.16,f=-0.85) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.00782 USER MOD Single : A 14 CYS SG : rot 38:sc=-0.00455 USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 37 N PRO A 4 0.598 5.490 -5.202 1.00 74.55 N ATOM 38 CA PRO A 4 -0.190 6.576 -4.612 1.00 23.13 C ATOM 39 C PRO A 4 -1.540 6.096 -4.091 1.00 55.34 C ATOM 40 O PRO A 4 -2.055 6.615 -3.101 1.00 32.14 O ATOM 41 CB PRO A 4 -0.381 7.550 -5.777 1.00 62.21 C ATOM 42 CG PRO A 4 -0.269 6.705 -6.999 1.00 63.00 C ATOM 43 CD PRO A 4 0.718 5.621 -6.664 1.00 44.21 C ATOM 0 HA PRO A 4 0.307 7.017 -3.748 1.00 23.13 H new ATOM 0 HB2 PRO A 4 -1.351 8.044 -5.725 1.00 62.21 H new ATOM 0 HB3 PRO A 4 0.377 8.333 -5.766 1.00 62.21 H new ATOM 0 HG2 PRO A 4 -1.236 6.282 -7.271 1.00 63.00 H new ATOM 0 HG3 PRO A 4 0.072 7.294 -7.851 1.00 63.00 H new ATOM 0 HD2 PRO A 4 0.477 4.687 -7.172 1.00 44.21 H new ATOM 0 HD3 PRO A 4 1.731 5.894 -6.961 1.00 44.21 H new ATOM 51 N VAL A 5 -2.110 5.102 -4.766 1.00 13.44 N ATOM 52 CA VAL A 5 -3.401 4.552 -4.370 1.00 60.51 C ATOM 53 C VAL A 5 -3.369 4.058 -2.928 1.00 14.51 C ATOM 54 O VAL A 5 -2.342 4.143 -2.254 1.00 53.12 O ATOM 55 CB VAL A 5 -3.821 3.389 -5.289 1.00 44.25 C ATOM 56 CG1 VAL A 5 -3.821 3.832 -6.745 1.00 4.24 C ATOM 57 CG2 VAL A 5 -2.903 2.193 -5.088 1.00 22.12 C ATOM 0 H VAL A 5 -1.698 4.662 -5.589 1.00 13.44 H new ATOM 0 HA VAL A 5 -4.129 5.358 -4.459 1.00 60.51 H new ATOM 0 HB VAL A 5 -4.835 3.088 -5.025 1.00 44.25 H new ATOM 0 HG11 VAL A 5 -4.120 2.997 -7.379 1.00 4.24 H new ATOM 0 HG12 VAL A 5 -4.523 4.656 -6.875 1.00 4.24 H new ATOM 0 HG13 VAL A 5 -2.820 4.160 -7.025 1.00 4.24 H new ATOM 0 HG21 VAL A 5 -3.214 1.381 -5.745 1.00 22.12 H new ATOM 0 HG22 VAL A 5 -1.878 2.478 -5.324 1.00 22.12 H new ATOM 0 HG23 VAL A 5 -2.958 1.862 -4.051 1.00 22.12 H new ATOM 67 N TYR A 6 -4.501 3.543 -2.460 1.00 64.10 N ATOM 68 CA TYR A 6 -4.604 3.037 -1.096 1.00 43.43 C ATOM 69 C TYR A 6 -3.499 2.027 -0.805 1.00 24.30 C ATOM 70 O TYR A 6 -3.162 1.196 -1.649 1.00 64.50 O ATOM 71 CB TYR A 6 -5.972 2.392 -0.871 1.00 53.51 C ATOM 72 CG TYR A 6 -7.130 3.259 -1.312 1.00 50.22 C ATOM 73 CD1 TYR A 6 -7.743 3.059 -2.543 1.00 14.31 C ATOM 74 CD2 TYR A 6 -7.610 4.279 -0.499 1.00 62.52 C ATOM 75 CE1 TYR A 6 -8.801 3.849 -2.951 1.00 11.14 C ATOM 76 CE2 TYR A 6 -8.668 5.072 -0.898 1.00 2.20 C ATOM 77 CZ TYR A 6 -9.260 4.854 -2.124 1.00 61.25 C ATOM 78 OH TYR A 6 -10.313 5.643 -2.526 1.00 11.21 O ATOM 0 H TYR A 6 -5.360 3.465 -3.005 1.00 64.10 H new ATOM 0 HA TYR A 6 -4.490 3.879 -0.414 1.00 43.43 H new ATOM 0 HB2 TYR A 6 -6.011 1.446 -1.411 1.00 53.51 H new ATOM 0 HB3 TYR A 6 -6.085 2.160 0.188 1.00 53.51 H new ATOM 0 HD1 TYR A 6 -7.387 2.273 -3.192 1.00 14.31 H new ATOM 0 HD2 TYR A 6 -7.148 4.454 0.461 1.00 62.52 H new ATOM 0 HE1 TYR A 6 -9.266 3.681 -3.911 1.00 11.14 H new ATOM 0 HE2 TYR A 6 -9.030 5.859 -0.253 1.00 2.20 H new ATOM 0 HH TYR A 6 -10.513 6.302 -1.829 1.00 11.21 H new ATOM 88 N THR A 7 -2.937 2.104 0.398 1.00 73.53 N ATOM 89 CA THR A 7 -1.870 1.197 0.802 1.00 11.24 C ATOM 90 C THR A 7 -2.436 -0.089 1.394 1.00 63.05 C ATOM 91 O THR A 7 -3.263 -0.054 2.305 1.00 60.31 O ATOM 92 CB THR A 7 -0.935 1.856 1.835 1.00 73.53 C ATOM 93 OG1 THR A 7 -1.652 2.121 3.046 1.00 71.05 O ATOM 94 CG2 THR A 7 -0.354 3.151 1.289 1.00 3.12 C ATOM 0 H THR A 7 -3.203 2.785 1.109 1.00 73.53 H new ATOM 0 HA THR A 7 -1.299 0.960 -0.096 1.00 11.24 H new ATOM 0 HB THR A 7 -0.116 1.168 2.042 1.00 73.53 H new ATOM 0 HG1 THR A 7 -2.405 1.498 3.123 1.00 71.05 H new ATOM 0 HG21 THR A 7 0.303 3.598 2.035 1.00 3.12 H new ATOM 0 HG22 THR A 7 0.216 2.941 0.384 1.00 3.12 H new ATOM 0 HG23 THR A 7 -1.163 3.843 1.056 1.00 3.12 H new ATOM 102 N CYS A 8 -1.984 -1.224 0.870 1.00 52.21 N ATOM 103 CA CYS A 8 -2.445 -2.523 1.346 1.00 42.43 C ATOM 104 C CYS A 8 -1.340 -3.245 2.111 1.00 45.14 C ATOM 105 O CYS A 8 -0.171 -2.862 2.042 1.00 33.55 O ATOM 106 CB CYS A 8 -2.913 -3.383 0.170 1.00 0.04 C ATOM 107 SG CYS A 8 -4.232 -4.566 0.594 1.00 61.11 S ATOM 0 H CYS A 8 -1.299 -1.270 0.116 1.00 52.21 H new ATOM 0 HA CYS A 8 -3.283 -2.358 2.023 1.00 42.43 H new ATOM 0 HB2 CYS A 8 -3.268 -2.729 -0.626 1.00 0.04 H new ATOM 0 HB3 CYS A 8 -2.060 -3.933 -0.226 1.00 0.04 H new ATOM 0 HG CYS A 8 -4.239 -5.537 -0.271 1.00 61.11 H new ATOM 112 N ARG A 9 -1.717 -4.291 2.838 1.00 33.10 N ATOM 113 CA ARG A 9 -0.759 -5.067 3.616 1.00 11.54 C ATOM 114 C ARG A 9 0.417 -5.507 2.749 1.00 55.30 C ATOM 115 O ARG A 9 0.339 -5.531 1.520 1.00 15.25 O ATOM 116 CB ARG A 9 -1.440 -6.291 4.230 1.00 14.03 C ATOM 117 CG ARG A 9 -2.074 -6.020 5.585 1.00 22.22 C ATOM 118 CD ARG A 9 -2.152 -7.285 6.426 1.00 11.32 C ATOM 119 NE ARG A 9 -3.082 -7.143 7.543 1.00 13.51 N ATOM 120 CZ ARG A 9 -2.815 -6.439 8.637 1.00 5.25 C ATOM 121 NH1 ARG A 9 -1.651 -5.816 8.761 1.00 25.20 N ATOM 122 NH2 ARG A 9 -3.712 -6.356 9.611 1.00 75.51 N ATOM 0 H ARG A 9 -2.680 -4.621 2.905 1.00 33.10 H new ATOM 0 HA ARG A 9 -0.380 -4.431 4.416 1.00 11.54 H new ATOM 0 HB2 ARG A 9 -2.207 -6.651 3.545 1.00 14.03 H new ATOM 0 HB3 ARG A 9 -0.706 -7.090 4.335 1.00 14.03 H new ATOM 0 HG2 ARG A 9 -1.494 -5.265 6.115 1.00 22.22 H new ATOM 0 HG3 ARG A 9 -3.075 -5.613 5.445 1.00 22.22 H new ATOM 0 HD2 ARG A 9 -2.465 -8.119 5.798 1.00 11.32 H new ATOM 0 HD3 ARG A 9 -1.161 -7.528 6.808 1.00 11.32 H new ATOM 0 HE ARG A 9 -3.986 -7.610 7.479 1.00 13.51 H new ATOM 0 HH11 ARG A 9 -0.958 -5.877 8.015 1.00 25.20 H new ATOM 0 HH12 ARG A 9 -1.449 -5.276 9.602 1.00 25.20 H new ATOM 0 HH21 ARG A 9 -4.609 -6.833 9.520 1.00 75.51 H new ATOM 0 HH22 ARG A 9 -3.505 -5.815 10.450 1.00 75.51 H new ATOM 136 N PRO A 10 1.533 -5.863 3.401 1.00 10.04 N ATOM 137 CA PRO A 10 2.746 -6.309 2.710 1.00 41.34 C ATOM 138 C PRO A 10 2.573 -7.677 2.059 1.00 52.33 C ATOM 139 O PRO A 10 2.913 -7.867 0.892 1.00 62.40 O ATOM 140 CB PRO A 10 3.788 -6.377 3.829 1.00 31.30 C ATOM 141 CG PRO A 10 2.995 -6.589 5.072 1.00 33.12 C ATOM 142 CD PRO A 10 1.697 -5.859 4.865 1.00 52.42 C ATOM 0 HA PRO A 10 3.020 -5.639 1.895 1.00 41.34 H new ATOM 0 HB2 PRO A 10 4.493 -7.192 3.665 1.00 31.30 H new ATOM 0 HB3 PRO A 10 4.371 -5.458 3.883 1.00 31.30 H new ATOM 0 HG2 PRO A 10 2.822 -7.651 5.248 1.00 33.12 H new ATOM 0 HG3 PRO A 10 3.525 -6.204 5.943 1.00 33.12 H new ATOM 0 HD2 PRO A 10 0.869 -6.363 5.364 1.00 52.42 H new ATOM 0 HD3 PRO A 10 1.739 -4.845 5.262 1.00 52.42 H new ATOM 150 N GLY A 11 2.040 -8.627 2.821 1.00 2.13 N ATOM 151 CA GLY A 11 1.831 -9.965 2.301 1.00 72.31 C ATOM 152 C GLY A 11 0.741 -10.014 1.248 1.00 21.13 C ATOM 153 O GLY A 11 0.847 -10.755 0.271 1.00 13.23 O ATOM 0 H GLY A 11 1.749 -8.494 3.790 1.00 2.13 H new ATOM 0 HA2 GLY A 11 2.763 -10.335 1.873 1.00 72.31 H new ATOM 0 HA3 GLY A 11 1.570 -10.634 3.121 1.00 72.31 H new ATOM 157 N GLN A 12 -0.309 -9.224 1.449 1.00 60.32 N ATOM 158 CA GLN A 12 -1.424 -9.183 0.510 1.00 65.04 C ATOM 159 C GLN A 12 -1.177 -8.147 -0.583 1.00 20.54 C ATOM 160 O GLN A 12 -0.566 -7.106 -0.340 1.00 15.23 O ATOM 161 CB GLN A 12 -2.726 -8.865 1.245 1.00 35.33 C ATOM 162 CG GLN A 12 -3.287 -10.043 2.026 1.00 72.22 C ATOM 163 CD GLN A 12 -3.709 -11.190 1.129 1.00 61.14 C ATOM 164 OE1 GLN A 12 -4.112 -10.982 -0.016 1.00 75.20 O ATOM 165 NE2 GLN A 12 -3.617 -12.410 1.645 1.00 74.24 N ATOM 0 H GLN A 12 -0.411 -8.604 2.253 1.00 60.32 H new ATOM 0 HA GLN A 12 -1.509 -10.164 0.043 1.00 65.04 H new ATOM 0 HB2 GLN A 12 -2.553 -8.035 1.930 1.00 35.33 H new ATOM 0 HB3 GLN A 12 -3.470 -8.532 0.521 1.00 35.33 H new ATOM 0 HG2 GLN A 12 -2.536 -10.397 2.732 1.00 72.22 H new ATOM 0 HG3 GLN A 12 -4.144 -9.711 2.612 1.00 72.22 H new ATOM 0 HE21 GLN A 12 -3.278 -12.536 2.599 1.00 74.24 H new ATOM 0 HE22 GLN A 12 -3.886 -13.221 1.088 1.00 74.24 H new ATOM 174 N THR A 13 -1.655 -8.440 -1.788 1.00 33.30 N ATOM 175 CA THR A 13 -1.486 -7.536 -2.918 1.00 43.21 C ATOM 176 C THR A 13 -2.318 -6.271 -2.740 1.00 20.21 C ATOM 177 O THR A 13 -3.287 -6.255 -1.981 1.00 33.34 O ATOM 178 CB THR A 13 -1.880 -8.213 -4.244 1.00 64.41 C ATOM 179 OG1 THR A 13 -1.549 -9.606 -4.200 1.00 10.03 O ATOM 180 CG2 THR A 13 -1.171 -7.556 -5.419 1.00 74.10 C ATOM 0 H THR A 13 -2.163 -9.297 -2.006 1.00 33.30 H new ATOM 0 HA THR A 13 -0.429 -7.271 -2.954 1.00 43.21 H new ATOM 0 HB THR A 13 -2.956 -8.099 -4.379 1.00 64.41 H new ATOM 0 HG1 THR A 13 -1.804 -10.030 -5.046 1.00 10.03 H new ATOM 0 HG21 THR A 13 -1.465 -8.051 -6.344 1.00 74.10 H new ATOM 0 HG22 THR A 13 -1.447 -6.503 -5.468 1.00 74.10 H new ATOM 0 HG23 THR A 13 -0.092 -7.643 -5.288 1.00 74.10 H new ATOM 188 N CYS A 14 -1.935 -5.212 -3.445 1.00 5.03 N ATOM 189 CA CYS A 14 -2.645 -3.942 -3.365 1.00 55.31 C ATOM 190 C CYS A 14 -3.284 -3.591 -4.706 1.00 13.22 C ATOM 191 O CYS A 14 -2.596 -3.457 -5.717 1.00 3.52 O ATOM 192 CB CYS A 14 -1.692 -2.826 -2.935 1.00 4.44 C ATOM 193 SG CYS A 14 -0.171 -2.721 -3.932 1.00 60.13 S ATOM 0 H CYS A 14 -1.136 -5.209 -4.079 1.00 5.03 H new ATOM 0 HA CYS A 14 -3.435 -4.043 -2.620 1.00 55.31 H new ATOM 0 HB2 CYS A 14 -2.217 -1.873 -2.992 1.00 4.44 H new ATOM 0 HB3 CYS A 14 -1.419 -2.978 -1.891 1.00 4.44 H new ATOM 0 HG CYS A 14 -0.452 -2.962 -5.178 1.00 60.13 H new ATOM 198 N ALA A 15 -4.605 -3.444 -4.705 1.00 51.31 N ATOM 199 CA ALA A 15 -5.337 -3.106 -5.920 1.00 22.42 C ATOM 200 C ALA A 15 -5.852 -1.672 -5.870 1.00 32.13 C ATOM 201 O ALA A 15 -5.962 -1.079 -4.796 1.00 44.15 O ATOM 202 CB ALA A 15 -6.490 -4.077 -6.128 1.00 11.31 C ATOM 0 H ALA A 15 -5.190 -3.554 -3.877 1.00 51.31 H new ATOM 0 HA ALA A 15 -4.651 -3.188 -6.763 1.00 22.42 H new ATOM 0 HB1 ALA A 15 -7.028 -3.813 -7.038 1.00 11.31 H new ATOM 0 HB2 ALA A 15 -6.100 -5.091 -6.218 1.00 11.31 H new ATOM 0 HB3 ALA A 15 -7.169 -4.023 -5.277 1.00 11.31 H new ATOM 208 N ARG A 16 -6.167 -1.120 -7.037 1.00 63.11 N ATOM 209 CA ARG A 16 -6.669 0.246 -7.126 1.00 22.32 C ATOM 210 C ARG A 16 -8.110 0.264 -7.628 1.00 24.22 C ATOM 211 O ARG A 16 -8.436 -0.368 -8.632 1.00 0.03 O ATOM 212 CB ARG A 16 -5.783 1.078 -8.055 1.00 72.21 C ATOM 213 CG ARG A 16 -5.558 0.439 -9.416 1.00 34.22 C ATOM 214 CD ARG A 16 -5.531 1.481 -10.523 1.00 35.20 C ATOM 215 NE ARG A 16 -6.851 1.686 -11.114 1.00 32.11 N ATOM 216 CZ ARG A 16 -7.380 0.881 -12.029 1.00 45.44 C ATOM 217 NH1 ARG A 16 -6.704 -0.177 -12.456 1.00 51.42 N ATOM 218 NH2 ARG A 16 -8.586 1.134 -12.520 1.00 14.45 N ATOM 0 H ARG A 16 -6.083 -1.598 -7.934 1.00 63.11 H new ATOM 0 HA ARG A 16 -6.645 0.681 -6.127 1.00 22.32 H new ATOM 0 HB2 ARG A 16 -6.237 2.059 -8.194 1.00 72.21 H new ATOM 0 HB3 ARG A 16 -4.818 1.239 -7.575 1.00 72.21 H new ATOM 0 HG2 ARG A 16 -4.617 -0.111 -9.410 1.00 34.22 H new ATOM 0 HG3 ARG A 16 -6.349 -0.284 -9.615 1.00 34.22 H new ATOM 0 HD2 ARG A 16 -5.162 2.425 -10.123 1.00 35.20 H new ATOM 0 HD3 ARG A 16 -4.831 1.168 -11.298 1.00 35.20 H new ATOM 0 HE ARG A 16 -7.397 2.491 -10.807 1.00 32.11 H new ATOM 0 HH11 ARG A 16 -5.776 -0.374 -12.082 1.00 51.42 H new ATOM 0 HH12 ARG A 16 -7.112 -0.794 -13.159 1.00 51.42 H new ATOM 0 HH21 ARG A 16 -9.109 1.948 -12.195 1.00 14.45 H new ATOM 0 HH22 ARG A 16 -8.991 0.515 -13.222 1.00 14.45 H new ATOM 232 N GLY A 17 -8.968 0.992 -6.921 1.00 13.51 N ATOM 233 CA GLY A 17 -10.364 1.079 -7.310 1.00 22.35 C ATOM 234 C GLY A 17 -10.999 -0.285 -7.496 1.00 41.13 C ATOM 235 O GLY A 17 -11.090 -0.788 -8.617 1.00 41.42 O ATOM 0 H GLY A 17 -8.722 1.523 -6.086 1.00 13.51 H new ATOM 0 HA2 GLY A 17 -10.916 1.633 -6.551 1.00 22.35 H new ATOM 0 HA3 GLY A 17 -10.445 1.644 -8.239 1.00 22.35 H new ATOM 239 N LEU A 18 -11.438 -0.887 -6.396 1.00 52.35 N ATOM 240 CA LEU A 18 -12.067 -2.202 -6.443 1.00 70.23 C ATOM 241 C LEU A 18 -13.498 -2.141 -5.918 1.00 43.10 C ATOM 242 O LEU A 18 -13.746 -2.374 -4.735 1.00 13.34 O ATOM 243 CB LEU A 18 -11.254 -3.207 -5.626 1.00 30.35 C ATOM 244 CG LEU A 18 -10.269 -4.073 -6.413 1.00 11.54 C ATOM 245 CD1 LEU A 18 -9.495 -4.987 -5.476 1.00 2.42 C ATOM 246 CD2 LEU A 18 -11.001 -4.886 -7.470 1.00 41.02 C ATOM 0 H LEU A 18 -11.370 -0.485 -5.461 1.00 52.35 H new ATOM 0 HA LEU A 18 -12.095 -2.527 -7.483 1.00 70.23 H new ATOM 0 HB2 LEU A 18 -10.698 -2.660 -4.865 1.00 30.35 H new ATOM 0 HB3 LEU A 18 -11.948 -3.865 -5.103 1.00 30.35 H new ATOM 0 HG LEU A 18 -9.559 -3.417 -6.916 1.00 11.54 H new ATOM 0 HD11 LEU A 18 -8.799 -5.595 -6.054 1.00 2.42 H new ATOM 0 HD12 LEU A 18 -8.940 -4.385 -4.757 1.00 2.42 H new ATOM 0 HD13 LEU A 18 -10.191 -5.637 -4.945 1.00 2.42 H new ATOM 0 HD21 LEU A 18 -10.285 -5.496 -8.020 1.00 41.02 H new ATOM 0 HD22 LEU A 18 -11.734 -5.533 -6.988 1.00 41.02 H new ATOM 0 HD23 LEU A 18 -11.509 -4.212 -8.160 1.00 41.02 H new ATOM 258 N HIS A 19 -14.436 -1.828 -6.806 1.00 60.12 N ATOM 259 CA HIS A 19 -15.843 -1.739 -6.433 1.00 31.13 C ATOM 260 C HIS A 19 -16.033 -0.789 -5.254 1.00 54.45 C ATOM 261 O HIS A 19 -16.877 -1.018 -4.389 1.00 20.01 O ATOM 262 CB HIS A 19 -16.387 -3.124 -6.079 1.00 52.50 C ATOM 263 CG HIS A 19 -16.100 -4.163 -7.118 1.00 23.41 C ATOM 264 ND1 HIS A 19 -16.965 -4.453 -8.152 1.00 25.40 N ATOM 265 CD2 HIS A 19 -15.034 -4.983 -7.279 1.00 55.22 C ATOM 266 CE1 HIS A 19 -16.445 -5.408 -8.903 1.00 44.54 C ATOM 267 NE2 HIS A 19 -15.273 -5.746 -8.396 1.00 32.05 N ATOM 0 H HIS A 19 -14.247 -1.632 -7.789 1.00 60.12 H new ATOM 0 HA HIS A 19 -16.396 -1.347 -7.287 1.00 31.13 H new ATOM 0 HB2 HIS A 19 -15.957 -3.443 -5.130 1.00 52.50 H new ATOM 0 HB3 HIS A 19 -17.465 -3.056 -5.933 1.00 52.50 H new ATOM 0 HD2 HIS A 19 -14.159 -5.028 -6.647 1.00 55.22 H new ATOM 0 HE1 HIS A 19 -16.901 -5.839 -9.782 1.00 44.54 H new ATOM 0 HE2 HIS A 19 -14.647 -6.458 -8.773 1.00 32.05 H new