USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 113 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 128 SER OG : rot 0:sc= 0.267 USER MOD Set 1.2: A 131 THR OG1 : rot 98:sc= 0.397 USER MOD Single : A 132 THR OG1 : rot 180:sc= 0 USER MOD Single : A 136 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 140 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 143 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 7 N SER A 128 -0.030 -1.633 9.975 1.00 0.00 N ATOM 8 CA SER A 128 0.316 -2.394 8.742 1.00 0.00 C ATOM 9 C SER A 128 0.704 -1.460 7.554 1.00 0.00 C ATOM 10 O SER A 128 0.402 -0.261 7.545 1.00 0.00 O ATOM 11 CB SER A 128 -0.882 -3.314 8.385 1.00 0.00 C ATOM 12 OG SER A 128 -2.048 -2.575 8.026 1.00 0.00 O ATOM 0 HA SER A 128 1.202 -3.000 8.934 1.00 0.00 H new ATOM 0 HB2 SER A 128 -0.601 -3.968 7.559 1.00 0.00 H new ATOM 0 HB3 SER A 128 -1.110 -3.956 9.236 1.00 0.00 H new ATOM 0 HG SER A 128 -1.856 -1.615 8.079 1.00 0.00 H new ATOM 18 N CYS A 129 1.363 -2.043 6.531 1.00 0.00 N ATOM 19 CA CYS A 129 1.734 -1.316 5.282 1.00 0.00 C ATOM 20 C CYS A 129 0.491 -0.845 4.462 1.00 0.00 C ATOM 21 O CYS A 129 0.370 0.358 4.212 1.00 0.00 O ATOM 22 CB CYS A 129 2.677 -2.205 4.445 1.00 0.00 C ATOM 23 SG CYS A 129 3.239 -1.305 2.988 1.00 0.00 S ATOM 0 H CYS A 129 1.654 -3.021 6.539 1.00 0.00 H new ATOM 0 HA CYS A 129 2.255 -0.400 5.559 1.00 0.00 H new ATOM 0 HB2 CYS A 129 3.533 -2.510 5.047 1.00 0.00 H new ATOM 0 HB3 CYS A 129 2.159 -3.116 4.143 1.00 0.00 H new ATOM 28 N ALA A 130 -0.427 -1.764 4.085 1.00 0.00 N ATOM 29 CA ALA A 130 -1.696 -1.404 3.410 1.00 0.00 C ATOM 30 C ALA A 130 -2.801 -1.179 4.478 1.00 0.00 C ATOM 31 O ALA A 130 -3.332 -2.133 5.059 1.00 0.00 O ATOM 32 CB ALA A 130 -2.075 -2.515 2.413 1.00 0.00 C ATOM 0 H ALA A 130 -0.312 -2.766 4.238 1.00 0.00 H new ATOM 0 HA ALA A 130 -1.582 -0.477 2.849 1.00 0.00 H new ATOM 0 HB1 ALA A 130 -3.008 -2.254 1.914 1.00 0.00 H new ATOM 0 HB2 ALA A 130 -1.285 -2.622 1.670 1.00 0.00 H new ATOM 0 HB3 ALA A 130 -2.201 -3.456 2.948 1.00 0.00 H new ATOM 38 N THR A 131 -3.110 0.104 4.736 1.00 0.00 N ATOM 39 CA THR A 131 -4.157 0.523 5.712 1.00 0.00 C ATOM 40 C THR A 131 -5.175 1.395 4.913 1.00 0.00 C ATOM 41 O THR A 131 -6.261 0.900 4.598 1.00 0.00 O ATOM 42 CB THR A 131 -3.496 1.191 6.961 1.00 0.00 C ATOM 43 OG1 THR A 131 -2.581 0.285 7.572 1.00 0.00 O ATOM 44 CG2 THR A 131 -4.503 1.604 8.047 1.00 0.00 C ATOM 0 H THR A 131 -2.646 0.888 4.278 1.00 0.00 H new ATOM 0 HA THR A 131 -4.714 -0.308 6.145 1.00 0.00 H new ATOM 0 HB THR A 131 -3.004 2.087 6.582 1.00 0.00 H new ATOM 0 HG1 THR A 131 -1.670 0.488 7.273 1.00 0.00 H new ATOM 0 HG21 THR A 131 -3.971 2.060 8.882 1.00 0.00 H new ATOM 0 HG22 THR A 131 -5.211 2.321 7.633 1.00 0.00 H new ATOM 0 HG23 THR A 131 -5.042 0.724 8.397 1.00 0.00 H new ATOM 52 N THR A 132 -4.826 2.655 4.569 1.00 0.00 N ATOM 53 CA THR A 132 -5.653 3.521 3.681 1.00 0.00 C ATOM 54 C THR A 132 -5.093 3.324 2.240 1.00 0.00 C ATOM 55 O THR A 132 -3.886 3.471 2.009 1.00 0.00 O ATOM 56 CB THR A 132 -5.605 5.008 4.148 1.00 0.00 C ATOM 57 OG1 THR A 132 -5.975 5.105 5.521 1.00 0.00 O ATOM 58 CG2 THR A 132 -6.554 5.932 3.366 1.00 0.00 C ATOM 0 H THR A 132 -3.969 3.103 4.894 1.00 0.00 H new ATOM 0 HA THR A 132 -6.707 3.246 3.714 1.00 0.00 H new ATOM 0 HB THR A 132 -4.579 5.330 3.972 1.00 0.00 H new ATOM 0 HG1 THR A 132 -5.940 6.043 5.804 1.00 0.00 H new ATOM 0 HG21 THR A 132 -6.466 6.950 3.746 1.00 0.00 H new ATOM 0 HG22 THR A 132 -6.289 5.915 2.309 1.00 0.00 H new ATOM 0 HG23 THR A 132 -7.581 5.587 3.488 1.00 0.00 H new ATOM 66 N VAL A 133 -5.983 2.994 1.284 1.00 0.00 N ATOM 67 CA VAL A 133 -5.589 2.614 -0.107 1.00 0.00 C ATOM 68 C VAL A 133 -5.233 3.862 -0.985 1.00 0.00 C ATOM 69 O VAL A 133 -6.061 4.418 -1.711 1.00 0.00 O ATOM 70 CB VAL A 133 -6.671 1.679 -0.759 1.00 0.00 C ATOM 71 CG1 VAL A 133 -6.661 0.259 -0.144 1.00 0.00 C ATOM 72 CG2 VAL A 133 -8.127 2.211 -0.794 1.00 0.00 C ATOM 0 H VAL A 133 -6.991 2.980 1.442 1.00 0.00 H new ATOM 0 HA VAL A 133 -4.668 2.035 -0.050 1.00 0.00 H new ATOM 0 HB VAL A 133 -6.349 1.652 -1.800 1.00 0.00 H new ATOM 0 HG11 VAL A 133 -7.425 -0.351 -0.626 1.00 0.00 H new ATOM 0 HG12 VAL A 133 -5.683 -0.197 -0.297 1.00 0.00 H new ATOM 0 HG13 VAL A 133 -6.868 0.324 0.924 1.00 0.00 H new ATOM 0 HG21 VAL A 133 -8.773 1.472 -1.268 1.00 0.00 H new ATOM 0 HG22 VAL A 133 -8.472 2.395 0.224 1.00 0.00 H new ATOM 0 HG23 VAL A 133 -8.161 3.141 -1.362 1.00 0.00 H new ATOM 82 N ASP A 134 -3.956 4.269 -0.893 1.00 0.00 N ATOM 83 CA ASP A 134 -3.360 5.383 -1.673 1.00 0.00 C ATOM 84 C ASP A 134 -1.841 5.070 -1.737 1.00 0.00 C ATOM 85 O ASP A 134 -1.192 4.893 -0.699 1.00 0.00 O ATOM 86 CB ASP A 134 -3.575 6.781 -1.024 1.00 0.00 C ATOM 87 CG ASP A 134 -4.993 7.352 -1.150 1.00 0.00 C ATOM 88 OD1 ASP A 134 -5.412 7.903 -2.167 1.00 0.00 O ATOM 89 OD2 ASP A 134 -5.730 7.171 -0.009 1.00 0.00 O ATOM 0 H ASP A 134 -3.288 3.827 -0.261 1.00 0.00 H new ATOM 0 HA ASP A 134 -3.837 5.441 -2.651 1.00 0.00 H new ATOM 0 HB2 ASP A 134 -3.320 6.715 0.034 1.00 0.00 H new ATOM 0 HB3 ASP A 134 -2.876 7.485 -1.477 1.00 0.00 H new ATOM 95 N ALA A 135 -1.264 5.027 -2.953 1.00 0.00 N ATOM 96 CA ALA A 135 0.182 4.705 -3.154 1.00 0.00 C ATOM 97 C ALA A 135 1.216 5.644 -2.449 1.00 0.00 C ATOM 98 O ALA A 135 2.242 5.148 -1.977 1.00 0.00 O ATOM 99 CB ALA A 135 0.454 4.666 -4.670 1.00 0.00 C ATOM 0 H ALA A 135 -1.770 5.210 -3.820 1.00 0.00 H new ATOM 0 HA ALA A 135 0.340 3.742 -2.668 1.00 0.00 H new ATOM 0 HB1 ALA A 135 1.504 4.433 -4.845 1.00 0.00 H new ATOM 0 HB2 ALA A 135 -0.170 3.901 -5.132 1.00 0.00 H new ATOM 0 HB3 ALA A 135 0.220 5.637 -5.107 1.00 0.00 H new ATOM 105 N LYS A 136 0.944 6.965 -2.349 1.00 0.00 N ATOM 106 CA LYS A 136 1.786 7.927 -1.578 1.00 0.00 C ATOM 107 C LYS A 136 1.727 7.683 -0.032 1.00 0.00 C ATOM 108 O LYS A 136 2.772 7.725 0.623 1.00 0.00 O ATOM 109 CB LYS A 136 1.379 9.397 -1.893 1.00 0.00 C ATOM 110 CG LYS A 136 1.627 9.922 -3.328 1.00 0.00 C ATOM 111 CD LYS A 136 0.521 9.580 -4.354 1.00 0.00 C ATOM 112 CE LYS A 136 0.724 10.188 -5.756 1.00 0.00 C ATOM 113 NZ LYS A 136 0.521 11.650 -5.795 1.00 0.00 N ATOM 0 H LYS A 136 0.138 7.400 -2.797 1.00 0.00 H new ATOM 0 HA LYS A 136 2.814 7.756 -1.898 1.00 0.00 H new ATOM 0 HB2 LYS A 136 0.316 9.504 -1.676 1.00 0.00 H new ATOM 0 HB3 LYS A 136 1.913 10.048 -1.201 1.00 0.00 H new ATOM 0 HG2 LYS A 136 1.740 11.005 -3.287 1.00 0.00 H new ATOM 0 HG3 LYS A 136 2.572 9.516 -3.688 1.00 0.00 H new ATOM 0 HD2 LYS A 136 0.458 8.496 -4.450 1.00 0.00 H new ATOM 0 HD3 LYS A 136 -0.437 9.922 -3.961 1.00 0.00 H new ATOM 0 HE2 LYS A 136 1.732 9.959 -6.101 1.00 0.00 H new ATOM 0 HE3 LYS A 136 0.033 9.714 -6.453 1.00 0.00 H new ATOM 0 HZ1 LYS A 136 0.672 11.996 -6.764 1.00 0.00 H new ATOM 0 HZ2 LYS A 136 -0.449 11.874 -5.495 1.00 0.00 H new ATOM 0 HZ3 LYS A 136 1.197 12.112 -5.153 1.00 0.00 H new ATOM 126 N PHE A 137 0.527 7.417 0.532 1.00 0.00 N ATOM 127 CA PHE A 137 0.345 7.023 1.960 1.00 0.00 C ATOM 128 C PHE A 137 1.089 5.697 2.340 1.00 0.00 C ATOM 129 O PHE A 137 1.837 5.679 3.322 1.00 0.00 O ATOM 130 CB PHE A 137 -1.192 6.929 2.224 1.00 0.00 C ATOM 131 CG PHE A 137 -1.607 6.658 3.686 1.00 0.00 C ATOM 132 CD1 PHE A 137 -1.728 5.343 4.155 1.00 0.00 C ATOM 133 CD2 PHE A 137 -1.867 7.722 4.557 1.00 0.00 C ATOM 134 CE1 PHE A 137 -2.087 5.099 5.478 1.00 0.00 C ATOM 135 CE2 PHE A 137 -2.238 7.474 5.877 1.00 0.00 C ATOM 136 CZ PHE A 137 -2.347 6.163 6.336 1.00 0.00 C ATOM 0 H PHE A 137 -0.350 7.468 0.013 1.00 0.00 H new ATOM 0 HA PHE A 137 0.800 7.778 2.601 1.00 0.00 H new ATOM 0 HB2 PHE A 137 -1.655 7.862 1.902 1.00 0.00 H new ATOM 0 HB3 PHE A 137 -1.602 6.137 1.597 1.00 0.00 H new ATOM 0 HD1 PHE A 137 -1.542 4.515 3.487 1.00 0.00 H new ATOM 0 HD2 PHE A 137 -1.780 8.739 4.205 1.00 0.00 H new ATOM 0 HE1 PHE A 137 -2.164 4.084 5.838 1.00 0.00 H new ATOM 0 HE2 PHE A 137 -2.441 8.298 6.545 1.00 0.00 H new ATOM 0 HZ PHE A 137 -2.634 5.972 7.360 1.00 0.00 H new ATOM 146 N ARG A 138 0.864 4.610 1.577 1.00 0.00 N ATOM 147 CA ARG A 138 1.409 3.265 1.877 1.00 0.00 C ATOM 148 C ARG A 138 2.930 3.150 1.514 1.00 0.00 C ATOM 149 O ARG A 138 3.307 3.633 0.439 1.00 0.00 O ATOM 150 CB ARG A 138 0.643 2.191 1.063 1.00 0.00 C ATOM 151 CG ARG A 138 -0.876 2.090 1.344 1.00 0.00 C ATOM 152 CD ARG A 138 -1.618 1.090 0.439 1.00 0.00 C ATOM 153 NE ARG A 138 -1.743 1.563 -0.962 1.00 0.00 N ATOM 154 CZ ARG A 138 -2.429 0.925 -1.928 1.00 0.00 C ATOM 155 NH1 ARG A 138 -3.076 -0.224 -1.745 1.00 0.00 N ATOM 156 NH2 ARG A 138 -2.465 1.473 -3.129 1.00 0.00 N ATOM 0 H ARG A 138 0.296 4.637 0.730 1.00 0.00 H new ATOM 0 HA ARG A 138 1.288 3.107 2.949 1.00 0.00 H new ATOM 0 HB2 ARG A 138 0.784 2.397 0.002 1.00 0.00 H new ATOM 0 HB3 ARG A 138 1.096 1.220 1.262 1.00 0.00 H new ATOM 0 HG2 ARG A 138 -1.024 1.801 2.384 1.00 0.00 H new ATOM 0 HG3 ARG A 138 -1.324 3.076 1.221 1.00 0.00 H new ATOM 0 HD2 ARG A 138 -1.090 0.137 0.450 1.00 0.00 H new ATOM 0 HD3 ARG A 138 -2.613 0.908 0.846 1.00 0.00 H new ATOM 0 HE ARG A 138 -1.275 2.435 -1.211 1.00 0.00 H new ATOM 0 HH11 ARG A 138 -3.070 -0.672 -0.829 1.00 0.00 H new ATOM 0 HH12 ARG A 138 -3.578 -0.656 -2.521 1.00 0.00 H new ATOM 0 HH21 ARG A 138 -1.982 2.354 -3.302 1.00 0.00 H new ATOM 0 HH22 ARG A 138 -2.976 1.015 -3.883 1.00 0.00 H new ATOM 169 N PRO A 139 3.815 2.485 2.319 1.00 0.00 N ATOM 170 CA PRO A 139 5.247 2.269 1.969 1.00 0.00 C ATOM 171 C PRO A 139 5.455 1.473 0.644 1.00 0.00 C ATOM 172 O PRO A 139 5.053 0.309 0.526 1.00 0.00 O ATOM 173 CB PRO A 139 5.798 1.528 3.203 1.00 0.00 C ATOM 174 CG PRO A 139 4.890 1.943 4.359 1.00 0.00 C ATOM 175 CD PRO A 139 3.515 2.088 3.708 1.00 0.00 C ATOM 0 HA PRO A 139 5.767 3.205 1.763 1.00 0.00 H new ATOM 0 HB2 PRO A 139 5.778 0.448 3.055 1.00 0.00 H new ATOM 0 HB3 PRO A 139 6.834 1.804 3.398 1.00 0.00 H new ATOM 0 HG2 PRO A 139 4.881 1.193 5.150 1.00 0.00 H new ATOM 0 HG3 PRO A 139 5.220 2.879 4.811 1.00 0.00 H new ATOM 0 HD2 PRO A 139 2.956 1.153 3.744 1.00 0.00 H new ATOM 0 HD3 PRO A 139 2.911 2.840 4.216 1.00 0.00 H new ATOM 183 N ASN A 140 6.064 2.143 -0.352 1.00 0.00 N ATOM 184 CA ASN A 140 6.192 1.606 -1.735 1.00 0.00 C ATOM 185 C ASN A 140 7.274 0.489 -1.797 1.00 0.00 C ATOM 186 O ASN A 140 8.454 0.718 -1.511 1.00 0.00 O ATOM 187 CB ASN A 140 6.521 2.757 -2.728 1.00 0.00 C ATOM 188 CG ASN A 140 5.383 3.780 -2.948 1.00 0.00 C ATOM 189 OD1 ASN A 140 4.370 3.484 -3.583 1.00 0.00 O ATOM 190 ND2 ASN A 140 5.522 4.992 -2.431 1.00 0.00 N ATOM 0 H ASN A 140 6.481 3.066 -0.230 1.00 0.00 H new ATOM 0 HA ASN A 140 5.240 1.162 -2.026 1.00 0.00 H new ATOM 0 HB2 ASN A 140 7.401 3.288 -2.365 1.00 0.00 H new ATOM 0 HB3 ASN A 140 6.787 2.320 -3.691 1.00 0.00 H new ATOM 0 HD21 ASN A 140 4.787 5.688 -2.558 1.00 0.00 H new ATOM 0 HD22 ASN A 140 6.364 5.229 -1.906 1.00 0.00 H new ATOM 197 N GLY A 141 6.820 -0.723 -2.154 1.00 0.00 N ATOM 198 CA GLY A 141 7.664 -1.942 -2.164 1.00 0.00 C ATOM 199 C GLY A 141 7.816 -2.617 -0.778 1.00 0.00 C ATOM 200 O GLY A 141 8.947 -2.884 -0.363 1.00 0.00 O ATOM 0 H GLY A 141 5.857 -0.892 -2.445 1.00 0.00 H new ATOM 0 HA2 GLY A 141 7.236 -2.662 -2.862 1.00 0.00 H new ATOM 0 HA3 GLY A 141 8.654 -1.683 -2.541 1.00 0.00 H new ATOM 204 N CYS A 142 6.690 -2.913 -0.096 1.00 0.00 N ATOM 205 CA CYS A 142 6.684 -3.578 1.232 1.00 0.00 C ATOM 206 C CYS A 142 6.050 -4.995 1.153 1.00 0.00 C ATOM 207 O CYS A 142 5.099 -5.238 0.400 1.00 0.00 O ATOM 208 CB CYS A 142 5.903 -2.682 2.210 1.00 0.00 C ATOM 209 SG CYS A 142 4.166 -2.551 1.738 1.00 0.00 S ATOM 0 H CYS A 142 5.757 -2.699 -0.447 1.00 0.00 H new ATOM 0 HA CYS A 142 7.708 -3.711 1.580 1.00 0.00 H new ATOM 0 HB2 CYS A 142 5.978 -3.089 3.218 1.00 0.00 H new ATOM 0 HB3 CYS A 142 6.351 -1.689 2.233 1.00 0.00 H new ATOM 214 N THR A 143 6.572 -5.920 1.981 1.00 0.00 N ATOM 215 CA THR A 143 6.066 -7.319 2.063 1.00 0.00 C ATOM 216 C THR A 143 4.988 -7.368 3.189 1.00 0.00 C ATOM 217 O THR A 143 5.309 -7.244 4.376 1.00 0.00 O ATOM 218 CB THR A 143 7.257 -8.297 2.312 1.00 0.00 C ATOM 219 OG1 THR A 143 8.221 -8.163 1.270 1.00 0.00 O ATOM 220 CG2 THR A 143 6.848 -9.781 2.344 1.00 0.00 C ATOM 0 H THR A 143 7.351 -5.729 2.611 1.00 0.00 H new ATOM 0 HA THR A 143 5.601 -7.636 1.129 1.00 0.00 H new ATOM 0 HB THR A 143 7.653 -8.023 3.290 1.00 0.00 H new ATOM 0 HG1 THR A 143 8.966 -8.778 1.433 1.00 0.00 H new ATOM 0 HG21 THR A 143 7.729 -10.398 2.521 1.00 0.00 H new ATOM 0 HG22 THR A 143 6.125 -9.942 3.144 1.00 0.00 H new ATOM 0 HG23 THR A 143 6.399 -10.055 1.389 1.00 0.00 H new ATOM 228 N ASP A 144 3.715 -7.544 2.788 1.00 0.00 N ATOM 229 CA ASP A 144 2.562 -7.585 3.727 1.00 0.00 C ATOM 230 C ASP A 144 1.561 -8.678 3.283 1.00 0.00 C ATOM 231 O ASP A 144 1.229 -9.612 4.014 1.00 0.00 O ATOM 232 CB ASP A 144 1.916 -6.180 3.917 1.00 0.00 C ATOM 233 CG ASP A 144 1.273 -5.498 2.692 1.00 0.00 C ATOM 234 OD1 ASP A 144 0.059 -5.470 2.495 1.00 0.00 O ATOM 235 OD2 ASP A 144 2.204 -4.928 1.862 1.00 0.00 O ATOM 236 OXT ASP A 144 1.085 -8.501 2.005 1.00 0.00 O ATOM 0 H ASP A 144 3.450 -7.662 1.810 1.00 0.00 H new ATOM 0 HA ASP A 144 2.919 -7.863 4.719 1.00 0.00 H new ATOM 0 HB2 ASP A 144 1.151 -6.268 4.688 1.00 0.00 H new ATOM 0 HB3 ASP A 144 2.684 -5.511 4.305 1.00 0.00 H new