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 29:sc= 0.47 USER MOD Single : A 8 CYS SG : rot -157:sc= 0.319 USER MOD Single : A 12 GLN : amide:sc= -0.0493 K(o=-0.049,f=-1.7!) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.00967 USER MOD Single : A 14 CYS SG : rot 38:sc= 0.0102 USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 37 N PRO A 4 0.383 5.427 -5.379 1.00 12.43 N ATOM 38 CA PRO A 4 -0.356 6.531 -4.758 1.00 43.34 C ATOM 39 C PRO A 4 -1.669 6.072 -4.134 1.00 23.22 C ATOM 40 O PRO A 4 -2.112 6.618 -3.123 1.00 62.14 O ATOM 41 CB PRO A 4 -0.624 7.481 -5.929 1.00 23.32 C ATOM 42 CG PRO A 4 -0.602 6.609 -7.136 1.00 71.35 C ATOM 43 CD PRO A 4 0.401 5.526 -6.848 1.00 0.32 C ATOM 0 HA PRO A 4 0.203 6.986 -3.940 1.00 43.34 H new ATOM 0 HB2 PRO A 4 -1.586 7.982 -5.820 1.00 23.32 H new ATOM 0 HB3 PRO A 4 0.136 8.260 -5.989 1.00 23.32 H new ATOM 0 HG2 PRO A 4 -1.588 6.186 -7.330 1.00 71.35 H new ATOM 0 HG3 PRO A 4 -0.319 7.177 -8.022 1.00 71.35 H new ATOM 0 HD2 PRO A 4 0.121 4.583 -7.318 1.00 0.32 H new ATOM 0 HD3 PRO A 4 1.392 5.786 -7.221 1.00 0.32 H new ATOM 51 N VAL A 5 -2.287 5.064 -4.741 1.00 60.03 N ATOM 52 CA VAL A 5 -3.549 4.530 -4.244 1.00 20.25 C ATOM 53 C VAL A 5 -3.420 4.076 -2.794 1.00 22.50 C ATOM 54 O VAL A 5 -2.349 4.174 -2.195 1.00 1.34 O ATOM 55 CB VAL A 5 -4.034 3.345 -5.100 1.00 63.10 C ATOM 56 CG1 VAL A 5 -4.133 3.749 -6.563 1.00 73.11 C ATOM 57 CG2 VAL A 5 -3.107 2.151 -4.930 1.00 62.20 C ATOM 0 H VAL A 5 -1.934 4.601 -5.578 1.00 60.03 H new ATOM 0 HA VAL A 5 -4.280 5.336 -4.306 1.00 20.25 H new ATOM 0 HB VAL A 5 -5.028 3.056 -4.759 1.00 63.10 H new ATOM 0 HG11 VAL A 5 -4.477 2.899 -7.153 1.00 73.11 H new ATOM 0 HG12 VAL A 5 -4.840 4.572 -6.666 1.00 73.11 H new ATOM 0 HG13 VAL A 5 -3.153 4.065 -6.920 1.00 73.11 H new ATOM 0 HG21 VAL A 5 -3.465 1.323 -5.542 1.00 62.20 H new ATOM 0 HG22 VAL A 5 -2.100 2.425 -5.243 1.00 62.20 H new ATOM 0 HG23 VAL A 5 -3.092 1.848 -3.883 1.00 62.20 H new ATOM 67 N TYR A 6 -4.517 3.577 -2.236 1.00 55.11 N ATOM 68 CA TYR A 6 -4.528 3.109 -0.855 1.00 70.13 C ATOM 69 C TYR A 6 -3.407 2.103 -0.613 1.00 3.25 C ATOM 70 O TYR A 6 -3.069 1.307 -1.489 1.00 70.02 O ATOM 71 CB TYR A 6 -5.879 2.474 -0.520 1.00 42.23 C ATOM 72 CG TYR A 6 -7.063 3.332 -0.904 1.00 40.52 C ATOM 73 CD1 TYR A 6 -7.486 4.373 -0.086 1.00 33.53 C ATOM 74 CD2 TYR A 6 -7.759 3.103 -2.084 1.00 60.15 C ATOM 75 CE1 TYR A 6 -8.568 5.159 -0.432 1.00 31.11 C ATOM 76 CE2 TYR A 6 -8.841 3.885 -2.439 1.00 41.24 C ATOM 77 CZ TYR A 6 -9.242 4.912 -1.610 1.00 23.31 C ATOM 78 OH TYR A 6 -10.320 5.692 -1.959 1.00 42.22 O ATOM 0 H TYR A 6 -5.411 3.486 -2.719 1.00 55.11 H new ATOM 0 HA TYR A 6 -4.367 3.969 -0.205 1.00 70.13 H new ATOM 0 HB2 TYR A 6 -5.956 1.514 -1.030 1.00 42.23 H new ATOM 0 HB3 TYR A 6 -5.920 2.271 0.550 1.00 42.23 H new ATOM 0 HD1 TYR A 6 -6.960 4.571 0.836 1.00 33.53 H new ATOM 0 HD2 TYR A 6 -7.449 2.299 -2.735 1.00 60.15 H new ATOM 0 HE1 TYR A 6 -8.885 5.963 0.216 1.00 31.11 H new ATOM 0 HE2 TYR A 6 -9.370 3.693 -3.361 1.00 41.24 H new ATOM 0 HH TYR A 6 -10.680 5.387 -2.818 1.00 42.22 H new ATOM 88 N THR A 7 -2.832 2.145 0.586 1.00 74.02 N ATOM 89 CA THR A 7 -1.749 1.239 0.946 1.00 0.20 C ATOM 90 C THR A 7 -2.289 -0.044 1.567 1.00 63.11 C ATOM 91 O THR A 7 -2.966 -0.012 2.595 1.00 3.30 O ATOM 92 CB THR A 7 -0.768 1.901 1.933 1.00 75.41 C ATOM 93 OG1 THR A 7 -1.438 2.200 3.163 1.00 73.43 O ATOM 94 CG2 THR A 7 -0.186 3.176 1.344 1.00 42.34 C ATOM 0 H THR A 7 -3.099 2.797 1.323 1.00 74.02 H new ATOM 0 HA THR A 7 -1.219 0.998 0.025 1.00 0.20 H new ATOM 0 HB THR A 7 0.047 1.203 2.124 1.00 75.41 H new ATOM 0 HG1 THR A 7 -2.165 1.559 3.304 1.00 73.43 H new ATOM 0 HG21 THR A 7 0.503 3.625 2.059 1.00 42.34 H new ATOM 0 HG22 THR A 7 0.348 2.941 0.423 1.00 42.34 H new ATOM 0 HG23 THR A 7 -0.992 3.877 1.127 1.00 42.34 H new ATOM 102 N CYS A 8 -1.985 -1.174 0.937 1.00 2.01 N ATOM 103 CA CYS A 8 -2.439 -2.470 1.428 1.00 50.45 C ATOM 104 C CYS A 8 -1.318 -3.194 2.168 1.00 74.44 C ATOM 105 O CYS A 8 -0.151 -2.815 2.072 1.00 30.32 O ATOM 106 CB CYS A 8 -2.939 -3.331 0.266 1.00 21.23 C ATOM 107 SG CYS A 8 -4.253 -4.507 0.725 1.00 52.54 S ATOM 0 H CYS A 8 -1.426 -1.218 0.085 1.00 2.01 H new ATOM 0 HA CYS A 8 -3.260 -2.301 2.125 1.00 50.45 H new ATOM 0 HB2 CYS A 8 -3.310 -2.677 -0.523 1.00 21.23 H new ATOM 0 HB3 CYS A 8 -2.098 -3.886 -0.149 1.00 21.23 H new ATOM 0 HG CYS A 8 -4.272 -5.490 -0.126 1.00 52.54 H new ATOM 112 N ARG A 9 -1.682 -4.239 2.904 1.00 14.24 N ATOM 113 CA ARG A 9 -0.709 -5.016 3.661 1.00 23.34 C ATOM 114 C ARG A 9 0.447 -5.458 2.768 1.00 0.23 C ATOM 115 O ARG A 9 0.342 -5.481 1.542 1.00 44.42 O ATOM 116 CB ARG A 9 -1.379 -6.240 4.289 1.00 25.01 C ATOM 117 CG ARG A 9 -1.980 -5.970 5.658 1.00 13.34 C ATOM 118 CD ARG A 9 -2.019 -7.230 6.509 1.00 44.22 C ATOM 119 NE ARG A 9 -2.248 -6.931 7.920 1.00 72.12 N ATOM 120 CZ ARG A 9 -2.398 -7.864 8.853 1.00 33.04 C ATOM 121 NH1 ARG A 9 -2.343 -9.148 8.527 1.00 2.14 N ATOM 122 NH2 ARG A 9 -2.604 -7.513 10.117 1.00 61.25 N ATOM 0 H ARG A 9 -2.644 -4.567 2.992 1.00 14.24 H new ATOM 0 HA ARG A 9 -0.312 -4.381 4.453 1.00 23.34 H new ATOM 0 HB2 ARG A 9 -2.163 -6.597 3.621 1.00 25.01 H new ATOM 0 HB3 ARG A 9 -0.645 -7.041 4.375 1.00 25.01 H new ATOM 0 HG2 ARG A 9 -1.396 -5.204 6.168 1.00 13.34 H new ATOM 0 HG3 ARG A 9 -2.990 -5.577 5.542 1.00 13.34 H new ATOM 0 HD2 ARG A 9 -2.808 -7.889 6.145 1.00 44.22 H new ATOM 0 HD3 ARG A 9 -1.078 -7.770 6.401 1.00 44.22 H new ATOM 0 HE ARG A 9 -2.295 -5.953 8.204 1.00 72.12 H new ATOM 0 HH11 ARG A 9 -2.185 -9.422 7.557 1.00 2.14 H new ATOM 0 HH12 ARG A 9 -2.459 -9.862 9.246 1.00 2.14 H new ATOM 0 HH21 ARG A 9 -2.647 -6.526 10.372 1.00 61.25 H new ATOM 0 HH22 ARG A 9 -2.719 -8.230 10.833 1.00 61.25 H new ATOM 136 N PRO A 10 1.577 -5.817 3.396 1.00 13.41 N ATOM 137 CA PRO A 10 2.774 -6.264 2.678 1.00 52.21 C ATOM 138 C PRO A 10 2.584 -7.631 2.030 1.00 51.13 C ATOM 139 O PRO A 10 2.898 -7.821 0.856 1.00 62.15 O ATOM 140 CB PRO A 10 3.839 -6.335 3.774 1.00 24.34 C ATOM 141 CG PRO A 10 3.073 -6.547 5.034 1.00 10.23 C ATOM 142 CD PRO A 10 1.772 -5.814 4.856 1.00 42.24 C ATOM 0 HA PRO A 10 3.031 -5.594 1.858 1.00 52.21 H new ATOM 0 HB2 PRO A 10 4.538 -7.151 3.594 1.00 24.34 H new ATOM 0 HB3 PRO A 10 4.425 -5.417 3.817 1.00 24.34 H new ATOM 0 HG2 PRO A 10 2.902 -7.609 5.213 1.00 10.23 H new ATOM 0 HG3 PRO A 10 3.622 -6.164 5.894 1.00 10.23 H new ATOM 0 HD2 PRO A 10 0.954 -6.316 5.372 1.00 42.24 H new ATOM 0 HD3 PRO A 10 1.824 -4.800 5.253 1.00 42.24 H new ATOM 150 N GLY A 11 2.067 -8.581 2.803 1.00 71.00 N ATOM 151 CA GLY A 11 1.844 -9.919 2.286 1.00 11.41 C ATOM 152 C GLY A 11 0.712 -9.970 1.279 1.00 44.44 C ATOM 153 O GLY A 11 0.779 -10.712 0.299 1.00 33.14 O ATOM 0 H GLY A 11 1.799 -8.448 3.778 1.00 71.00 H new ATOM 0 HA2 GLY A 11 2.759 -10.282 1.818 1.00 11.41 H new ATOM 0 HA3 GLY A 11 1.621 -10.592 3.113 1.00 11.41 H new ATOM 157 N GLN A 12 -0.329 -9.180 1.520 1.00 1.21 N ATOM 158 CA GLN A 12 -1.481 -9.141 0.627 1.00 44.43 C ATOM 159 C GLN A 12 -1.277 -8.110 -0.479 1.00 60.20 C ATOM 160 O GLN A 12 -0.725 -7.034 -0.246 1.00 62.25 O ATOM 161 CB GLN A 12 -2.752 -8.817 1.413 1.00 31.44 C ATOM 162 CG GLN A 12 -3.149 -9.903 2.401 1.00 72.14 C ATOM 163 CD GLN A 12 -4.604 -9.809 2.817 1.00 22.42 C ATOM 164 OE1 GLN A 12 -5.359 -8.987 2.297 1.00 22.41 O ATOM 165 NE2 GLN A 12 -5.005 -10.654 3.760 1.00 13.43 N ATOM 0 H GLN A 12 -0.398 -8.559 2.326 1.00 1.21 H new ATOM 0 HA GLN A 12 -1.587 -10.124 0.168 1.00 44.43 H new ATOM 0 HB2 GLN A 12 -2.607 -7.881 1.953 1.00 31.44 H new ATOM 0 HB3 GLN A 12 -3.572 -8.657 0.713 1.00 31.44 H new ATOM 0 HG2 GLN A 12 -2.965 -10.880 1.954 1.00 72.14 H new ATOM 0 HG3 GLN A 12 -2.517 -9.833 3.286 1.00 72.14 H new ATOM 0 HE21 GLN A 12 -4.345 -11.319 4.163 1.00 13.43 H new ATOM 0 HE22 GLN A 12 -5.973 -10.638 4.081 1.00 13.43 H new ATOM 174 N THR A 13 -1.726 -8.446 -1.684 1.00 72.14 N ATOM 175 CA THR A 13 -1.592 -7.551 -2.827 1.00 30.22 C ATOM 176 C THR A 13 -2.417 -6.284 -2.633 1.00 35.41 C ATOM 177 O THR A 13 -3.362 -6.261 -1.843 1.00 21.30 O ATOM 178 CB THR A 13 -2.028 -8.239 -4.134 1.00 33.50 C ATOM 179 OG1 THR A 13 -1.660 -9.623 -4.106 1.00 11.13 O ATOM 180 CG2 THR A 13 -1.392 -7.565 -5.340 1.00 3.45 C ATOM 0 H THR A 13 -2.186 -9.332 -1.894 1.00 72.14 H new ATOM 0 HA THR A 13 -0.537 -7.287 -2.899 1.00 30.22 H new ATOM 0 HB THR A 13 -3.111 -8.153 -4.219 1.00 33.50 H new ATOM 0 HG1 THR A 13 -1.942 -10.053 -4.940 1.00 11.13 H new ATOM 0 HG21 THR A 13 -1.715 -8.069 -6.251 1.00 3.45 H new ATOM 0 HG22 THR A 13 -1.698 -6.519 -5.376 1.00 3.45 H new ATOM 0 HG23 THR A 13 -0.307 -7.623 -5.259 1.00 3.45 H new ATOM 188 N CYS A 14 -2.056 -5.232 -3.359 1.00 14.53 N ATOM 189 CA CYS A 14 -2.764 -3.960 -3.267 1.00 63.01 C ATOM 190 C CYS A 14 -3.445 -3.620 -4.590 1.00 21.14 C ATOM 191 O CYS A 14 -2.787 -3.480 -5.620 1.00 53.32 O ATOM 192 CB CYS A 14 -1.796 -2.841 -2.877 1.00 21.12 C ATOM 193 SG CYS A 14 -0.304 -2.751 -3.919 1.00 34.01 S ATOM 0 H CYS A 14 -1.277 -5.235 -4.018 1.00 14.53 H new ATOM 0 HA CYS A 14 -3.530 -4.054 -2.497 1.00 63.01 H new ATOM 0 HB2 CYS A 14 -2.321 -1.887 -2.929 1.00 21.12 H new ATOM 0 HB3 CYS A 14 -1.493 -2.982 -1.839 1.00 21.12 H new ATOM 0 HG CYS A 14 -0.619 -3.017 -5.152 1.00 34.01 H new ATOM 198 N ALA A 15 -4.767 -3.489 -4.551 1.00 41.02 N ATOM 199 CA ALA A 15 -5.537 -3.163 -5.745 1.00 72.30 C ATOM 200 C ALA A 15 -6.070 -1.736 -5.682 1.00 40.11 C ATOM 201 O ALA A 15 -6.156 -1.142 -4.607 1.00 71.30 O ATOM 202 CB ALA A 15 -6.683 -4.149 -5.919 1.00 61.21 C ATOM 0 H ALA A 15 -5.327 -3.604 -3.706 1.00 41.02 H new ATOM 0 HA ALA A 15 -4.874 -3.237 -6.607 1.00 72.30 H new ATOM 0 HB1 ALA A 15 -7.250 -3.894 -6.814 1.00 61.21 H new ATOM 0 HB2 ALA A 15 -6.283 -5.158 -6.018 1.00 61.21 H new ATOM 0 HB3 ALA A 15 -7.338 -4.102 -5.049 1.00 61.21 H new ATOM 208 N ARG A 16 -6.426 -1.190 -6.841 1.00 25.33 N ATOM 209 CA ARG A 16 -6.948 0.169 -6.917 1.00 31.42 C ATOM 210 C ARG A 16 -8.364 0.175 -7.485 1.00 51.43 C ATOM 211 O ARG A 16 -8.619 -0.385 -8.551 1.00 11.35 O ATOM 212 CB ARG A 16 -6.036 1.041 -7.781 1.00 62.12 C ATOM 213 CG ARG A 16 -5.691 0.418 -9.124 1.00 30.20 C ATOM 214 CD ARG A 16 -5.086 1.440 -10.073 1.00 64.13 C ATOM 215 NE ARG A 16 -4.850 0.881 -11.402 1.00 24.34 N ATOM 216 CZ ARG A 16 -4.607 1.620 -12.478 1.00 4.51 C ATOM 217 NH1 ARG A 16 -4.567 2.942 -12.383 1.00 13.32 N ATOM 218 NH2 ARG A 16 -4.402 1.038 -13.652 1.00 63.03 N ATOM 0 H ARG A 16 -6.362 -1.668 -7.740 1.00 25.33 H new ATOM 0 HA ARG A 16 -6.978 0.578 -5.907 1.00 31.42 H new ATOM 0 HB2 ARG A 16 -6.521 2.003 -7.950 1.00 62.12 H new ATOM 0 HB3 ARG A 16 -5.114 1.240 -7.235 1.00 62.12 H new ATOM 0 HG2 ARG A 16 -4.989 -0.403 -8.976 1.00 30.20 H new ATOM 0 HG3 ARG A 16 -6.590 -0.008 -9.571 1.00 30.20 H new ATOM 0 HD2 ARG A 16 -5.753 2.299 -10.154 1.00 64.13 H new ATOM 0 HD3 ARG A 16 -4.145 1.805 -9.661 1.00 64.13 H new ATOM 0 HE ARG A 16 -4.873 -0.133 -11.509 1.00 24.34 H new ATOM 0 HH11 ARG A 16 -4.723 3.394 -11.482 1.00 13.32 H new ATOM 0 HH12 ARG A 16 -4.380 3.507 -13.211 1.00 13.32 H new ATOM 0 HH21 ARG A 16 -4.431 0.021 -13.729 1.00 63.03 H new ATOM 0 HH22 ARG A 16 -4.215 1.607 -14.478 1.00 63.03 H new ATOM 232 N GLY A 17 -9.282 0.814 -6.766 1.00 33.32 N ATOM 233 CA GLY A 17 -10.661 0.881 -7.214 1.00 20.12 C ATOM 234 C GLY A 17 -11.265 -0.491 -7.438 1.00 73.02 C ATOM 235 O GLY A 17 -11.210 -1.029 -8.545 1.00 40.30 O ATOM 0 H GLY A 17 -9.095 1.286 -5.881 1.00 33.32 H new ATOM 0 HA2 GLY A 17 -11.254 1.419 -6.475 1.00 20.12 H new ATOM 0 HA3 GLY A 17 -10.711 1.453 -8.141 1.00 20.12 H new ATOM 239 N LEU A 18 -11.843 -1.061 -6.386 1.00 45.40 N ATOM 240 CA LEU A 18 -12.459 -2.380 -6.472 1.00 63.14 C ATOM 241 C LEU A 18 -13.893 -2.346 -5.956 1.00 14.05 C ATOM 242 O LEU A 18 -14.150 -2.629 -4.785 1.00 24.32 O ATOM 243 CB LEU A 18 -11.642 -3.399 -5.676 1.00 62.21 C ATOM 244 CG LEU A 18 -10.614 -4.204 -6.472 1.00 21.41 C ATOM 245 CD1 LEU A 18 -9.747 -5.034 -5.538 1.00 22.12 C ATOM 246 CD2 LEU A 18 -11.308 -5.096 -7.491 1.00 70.10 C ATOM 0 H LEU A 18 -11.898 -0.630 -5.463 1.00 45.40 H new ATOM 0 HA LEU A 18 -12.477 -2.678 -7.520 1.00 63.14 H new ATOM 0 HB2 LEU A 18 -11.121 -2.872 -4.876 1.00 62.21 H new ATOM 0 HB3 LEU A 18 -12.332 -4.097 -5.201 1.00 62.21 H new ATOM 0 HG LEU A 18 -9.971 -3.506 -7.008 1.00 21.41 H new ATOM 0 HD11 LEU A 18 -9.021 -5.600 -6.122 1.00 22.12 H new ATOM 0 HD12 LEU A 18 -9.222 -4.375 -4.847 1.00 22.12 H new ATOM 0 HD13 LEU A 18 -10.376 -5.723 -4.974 1.00 22.12 H new ATOM 0 HD21 LEU A 18 -10.561 -5.661 -8.048 1.00 70.10 H new ATOM 0 HD22 LEU A 18 -11.975 -5.786 -6.975 1.00 70.10 H new ATOM 0 HD23 LEU A 18 -11.885 -4.480 -8.180 1.00 70.10 H new ATOM 258 N HIS A 19 -14.826 -1.999 -6.837 1.00 33.23 N ATOM 259 CA HIS A 19 -16.236 -1.931 -6.470 1.00 55.01 C ATOM 260 C HIS A 19 -16.438 -1.034 -5.252 1.00 75.33 C ATOM 261 O HIS A 19 -17.183 -1.376 -4.335 1.00 13.55 O ATOM 262 CB HIS A 19 -16.779 -3.331 -6.182 1.00 63.35 C ATOM 263 CG HIS A 19 -16.439 -4.334 -7.242 1.00 30.45 C ATOM 264 ND1 HIS A 19 -17.230 -4.557 -8.348 1.00 75.45 N ATOM 265 CD2 HIS A 19 -15.385 -5.175 -7.359 1.00 63.02 C ATOM 266 CE1 HIS A 19 -16.679 -5.493 -9.100 1.00 64.12 C ATOM 267 NE2 HIS A 19 -15.557 -5.884 -8.522 1.00 72.33 N ATOM 0 H HIS A 19 -14.631 -1.761 -7.809 1.00 33.23 H new ATOM 0 HA HIS A 19 -16.784 -1.503 -7.310 1.00 55.01 H new ATOM 0 HB2 HIS A 19 -16.384 -3.676 -5.227 1.00 63.35 H new ATOM 0 HB3 HIS A 19 -17.863 -3.277 -6.078 1.00 63.35 H new ATOM 0 HD2 HIS A 19 -14.562 -5.271 -6.666 1.00 63.02 H new ATOM 0 HE1 HIS A 19 -17.078 -5.874 -10.029 1.00 64.12 H new ATOM 0 HE2 HIS A 19 -14.922 -6.597 -8.881 1.00 72.33 H new