USER MOD reduce.3.24.130724 H: found=0, std=0, add=115, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 116 hydrogens (3 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 11:sc= 0.388 USER MOD Set 1.2: A 131 THR OG1 : rot 104:sc= 0.448 USER MOD Single : A 132 THR OG1 : rot 103:sc= 0.127 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 -170:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 127 4.308 0.729 10.900 1.00 0.00 C HETATM 2 O ACE A 127 5.508 0.542 10.682 1.00 0.00 O HETATM 3 CH3 ACE A 127 3.858 1.818 11.873 1.00 0.00 C HETATM 0 H1 ACE A 127 3.230 2.538 11.348 1.00 0.00 H new HETATM 0 H2 ACE A 127 3.291 1.367 12.687 1.00 0.00 H new HETATM 0 H3 ACE A 127 4.732 2.327 12.279 1.00 0.00 H new ATOM 7 N SER A 128 3.322 0.026 10.321 1.00 0.00 N ATOM 8 CA SER A 128 3.573 -1.072 9.346 1.00 0.00 C ATOM 9 C SER A 128 3.713 -0.553 7.880 1.00 0.00 C ATOM 10 O SER A 128 3.361 0.588 7.554 1.00 0.00 O ATOM 11 CB SER A 128 2.439 -2.121 9.497 1.00 0.00 C ATOM 12 OG SER A 128 1.165 -1.602 9.127 1.00 0.00 O ATOM 0 H SER A 128 2.333 0.193 10.507 1.00 0.00 H new ATOM 0 HA SER A 128 4.533 -1.539 9.568 1.00 0.00 H new ATOM 0 HB2 SER A 128 2.667 -2.990 8.880 1.00 0.00 H new ATOM 0 HB3 SER A 128 2.402 -2.465 10.531 1.00 0.00 H new ATOM 0 HG SER A 128 1.281 -0.734 8.688 1.00 0.00 H new ATOM 18 N CYS A 129 4.224 -1.428 6.990 1.00 0.00 N ATOM 19 CA CYS A 129 4.386 -1.125 5.538 1.00 0.00 C ATOM 20 C CYS A 129 2.998 -0.976 4.834 1.00 0.00 C ATOM 21 O CYS A 129 2.677 0.128 4.384 1.00 0.00 O ATOM 22 CB CYS A 129 5.300 -2.211 4.913 1.00 0.00 C ATOM 23 SG CYS A 129 6.061 -1.682 3.358 1.00 0.00 S ATOM 0 H CYS A 129 4.537 -2.364 7.248 1.00 0.00 H new ATOM 0 HA CYS A 129 4.872 -0.160 5.395 1.00 0.00 H new ATOM 0 HB2 CYS A 129 6.083 -2.473 5.624 1.00 0.00 H new ATOM 0 HB3 CYS A 129 4.715 -3.114 4.737 1.00 0.00 H new ATOM 28 N ALA A 130 2.166 -2.041 4.785 1.00 0.00 N ATOM 29 CA ALA A 130 0.787 -1.961 4.243 1.00 0.00 C ATOM 30 C ALA A 130 -0.188 -1.567 5.386 1.00 0.00 C ATOM 31 O ALA A 130 -0.400 -2.340 6.327 1.00 0.00 O ATOM 32 CB ALA A 130 0.403 -3.309 3.610 1.00 0.00 C ATOM 0 H ALA A 130 2.426 -2.970 5.115 1.00 0.00 H new ATOM 0 HA ALA A 130 0.729 -1.199 3.466 1.00 0.00 H new ATOM 0 HB1 ALA A 130 -0.610 -3.249 3.212 1.00 0.00 H new ATOM 0 HB2 ALA A 130 1.097 -3.542 2.802 1.00 0.00 H new ATOM 0 HB3 ALA A 130 0.450 -4.093 4.366 1.00 0.00 H new ATOM 38 N THR A 131 -0.747 -0.345 5.300 1.00 0.00 N ATOM 39 CA THR A 131 -1.631 0.225 6.356 1.00 0.00 C ATOM 40 C THR A 131 -2.957 0.687 5.673 1.00 0.00 C ATOM 41 O THR A 131 -3.948 -0.046 5.738 1.00 0.00 O ATOM 42 CB THR A 131 -0.848 1.319 7.157 1.00 0.00 C ATOM 43 OG1 THR A 131 0.348 0.772 7.707 1.00 0.00 O ATOM 44 CG2 THR A 131 -1.641 1.913 8.335 1.00 0.00 C ATOM 0 H THR A 131 -0.605 0.278 4.505 1.00 0.00 H new ATOM 0 HA THR A 131 -1.922 -0.504 7.112 1.00 0.00 H new ATOM 0 HB THR A 131 -0.648 2.108 6.432 1.00 0.00 H new ATOM 0 HG1 THR A 131 1.117 1.065 7.175 1.00 0.00 H new ATOM 0 HG21 THR A 131 -1.033 2.663 8.841 1.00 0.00 H new ATOM 0 HG22 THR A 131 -2.554 2.377 7.962 1.00 0.00 H new ATOM 0 HG23 THR A 131 -1.898 1.120 9.037 1.00 0.00 H new ATOM 52 N THR A 132 -2.978 1.875 5.033 1.00 0.00 N ATOM 53 CA THR A 132 -4.189 2.439 4.366 1.00 0.00 C ATOM 54 C THR A 132 -4.077 2.174 2.835 1.00 0.00 C ATOM 55 O THR A 132 -2.985 2.252 2.263 1.00 0.00 O ATOM 56 CB THR A 132 -4.300 3.963 4.694 1.00 0.00 C ATOM 57 OG1 THR A 132 -4.275 4.169 6.105 1.00 0.00 O ATOM 58 CG2 THR A 132 -5.587 4.636 4.182 1.00 0.00 C ATOM 0 H THR A 132 -2.158 2.478 4.959 1.00 0.00 H new ATOM 0 HA THR A 132 -5.098 1.961 4.731 1.00 0.00 H new ATOM 0 HB THR A 132 -3.448 4.412 4.184 1.00 0.00 H new ATOM 0 HG1 THR A 132 -3.391 4.497 6.372 1.00 0.00 H new ATOM 0 HG21 THR A 132 -5.579 5.691 4.454 1.00 0.00 H new ATOM 0 HG22 THR A 132 -5.640 4.541 3.097 1.00 0.00 H new ATOM 0 HG23 THR A 132 -6.454 4.152 4.631 1.00 0.00 H new ATOM 66 N VAL A 133 -5.224 1.900 2.176 1.00 0.00 N ATOM 67 CA VAL A 133 -5.289 1.605 0.708 1.00 0.00 C ATOM 68 C VAL A 133 -5.090 2.901 -0.154 1.00 0.00 C ATOM 69 O VAL A 133 -6.039 3.523 -0.641 1.00 0.00 O ATOM 70 CB VAL A 133 -6.605 0.821 0.351 1.00 0.00 C ATOM 71 CG1 VAL A 133 -6.552 -0.656 0.805 1.00 0.00 C ATOM 72 CG2 VAL A 133 -7.943 1.452 0.816 1.00 0.00 C ATOM 0 H VAL A 133 -6.134 1.874 2.636 1.00 0.00 H new ATOM 0 HA VAL A 133 -4.456 0.950 0.454 1.00 0.00 H new ATOM 0 HB VAL A 133 -6.616 0.887 -0.737 1.00 0.00 H new ATOM 0 HG11 VAL A 133 -7.484 -1.153 0.535 1.00 0.00 H new ATOM 0 HG12 VAL A 133 -5.718 -1.158 0.314 1.00 0.00 H new ATOM 0 HG13 VAL A 133 -6.417 -0.700 1.886 1.00 0.00 H new ATOM 0 HG21 VAL A 133 -8.772 0.815 0.508 1.00 0.00 H new ATOM 0 HG22 VAL A 133 -7.942 1.547 1.902 1.00 0.00 H new ATOM 0 HG23 VAL A 133 -8.056 2.438 0.365 1.00 0.00 H new ATOM 82 N ASP A 134 -3.810 3.274 -0.327 1.00 0.00 N ATOM 83 CA ASP A 134 -3.363 4.490 -1.050 1.00 0.00 C ATOM 84 C ASP A 134 -1.850 4.273 -1.324 1.00 0.00 C ATOM 85 O ASP A 134 -1.059 4.056 -0.395 1.00 0.00 O ATOM 86 CB ASP A 134 -3.535 5.809 -0.235 1.00 0.00 C ATOM 87 CG ASP A 134 -4.956 6.374 -0.148 1.00 0.00 C ATOM 88 OD1 ASP A 134 -5.658 6.289 0.859 1.00 0.00 O ATOM 89 OD2 ASP A 134 -5.347 6.978 -1.316 1.00 0.00 O ATOM 0 H ASP A 134 -3.032 2.726 0.040 1.00 0.00 H new ATOM 0 HA ASP A 134 -3.969 4.613 -1.948 1.00 0.00 H new ATOM 0 HB2 ASP A 134 -3.174 5.634 0.779 1.00 0.00 H new ATOM 0 HB3 ASP A 134 -2.891 6.570 -0.676 1.00 0.00 H new ATOM 95 N ALA A 135 -1.445 4.381 -2.603 1.00 0.00 N ATOM 96 CA ALA A 135 -0.012 4.278 -3.008 1.00 0.00 C ATOM 97 C ALA A 135 0.921 5.402 -2.446 1.00 0.00 C ATOM 98 O ALA A 135 2.054 5.099 -2.061 1.00 0.00 O ATOM 99 CB ALA A 135 0.053 4.242 -4.547 1.00 0.00 C ATOM 0 H ALA A 135 -2.084 4.540 -3.382 1.00 0.00 H new ATOM 0 HA ALA A 135 0.375 3.360 -2.565 1.00 0.00 H new ATOM 0 HB1 ALA A 135 1.093 4.167 -4.866 1.00 0.00 H new ATOM 0 HB2 ALA A 135 -0.502 3.379 -4.915 1.00 0.00 H new ATOM 0 HB3 ALA A 135 -0.385 5.155 -4.951 1.00 0.00 H new ATOM 105 N LYS A 136 0.448 6.667 -2.376 1.00 0.00 N ATOM 106 CA LYS A 136 1.181 7.788 -1.715 1.00 0.00 C ATOM 107 C LYS A 136 1.308 7.687 -0.154 1.00 0.00 C ATOM 108 O LYS A 136 2.255 8.254 0.398 1.00 0.00 O ATOM 109 CB LYS A 136 0.574 9.151 -2.171 1.00 0.00 C ATOM 110 CG LYS A 136 -0.954 9.420 -2.092 1.00 0.00 C ATOM 111 CD LYS A 136 -1.540 9.676 -0.686 1.00 0.00 C ATOM 112 CE LYS A 136 -3.039 10.033 -0.662 1.00 0.00 C ATOM 113 NZ LYS A 136 -3.328 11.383 -1.183 1.00 0.00 N ATOM 0 H LYS A 136 -0.449 6.946 -2.773 1.00 0.00 H new ATOM 0 HA LYS A 136 2.215 7.712 -2.051 1.00 0.00 H new ATOM 0 HB2 LYS A 136 1.064 9.929 -1.586 1.00 0.00 H new ATOM 0 HB3 LYS A 136 0.870 9.299 -3.210 1.00 0.00 H new ATOM 0 HG2 LYS A 136 -1.181 10.283 -2.718 1.00 0.00 H new ATOM 0 HG3 LYS A 136 -1.473 8.566 -2.527 1.00 0.00 H new ATOM 0 HD2 LYS A 136 -1.384 8.786 -0.076 1.00 0.00 H new ATOM 0 HD3 LYS A 136 -0.981 10.486 -0.218 1.00 0.00 H new ATOM 0 HE2 LYS A 136 -3.589 9.299 -1.251 1.00 0.00 H new ATOM 0 HE3 LYS A 136 -3.406 9.960 0.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 136 -4.352 11.560 -1.139 1.00 0.00 H new ATOM 0 HZ2 LYS A 136 -2.829 12.091 -0.608 1.00 0.00 H new ATOM 0 HZ3 LYS A 136 -3.007 11.450 -2.170 1.00 0.00 H new ATOM 126 N PHE A 137 0.402 6.969 0.544 1.00 0.00 N ATOM 127 CA PHE A 137 0.491 6.726 2.011 1.00 0.00 C ATOM 128 C PHE A 137 1.540 5.618 2.359 1.00 0.00 C ATOM 129 O PHE A 137 2.402 5.848 3.212 1.00 0.00 O ATOM 130 CB PHE A 137 -0.937 6.380 2.529 1.00 0.00 C ATOM 131 CG PHE A 137 -1.099 6.394 4.061 1.00 0.00 C ATOM 132 CD1 PHE A 137 -0.788 5.262 4.827 1.00 0.00 C ATOM 133 CD2 PHE A 137 -1.586 7.539 4.701 1.00 0.00 C ATOM 134 CE1 PHE A 137 -0.953 5.283 6.210 1.00 0.00 C ATOM 135 CE2 PHE A 137 -1.757 7.554 6.084 1.00 0.00 C ATOM 136 CZ PHE A 137 -1.440 6.426 6.836 1.00 0.00 C ATOM 0 H PHE A 137 -0.415 6.538 0.111 1.00 0.00 H new ATOM 0 HA PHE A 137 0.849 7.624 2.514 1.00 0.00 H new ATOM 0 HB2 PHE A 137 -1.644 7.089 2.098 1.00 0.00 H new ATOM 0 HB3 PHE A 137 -1.211 5.392 2.159 1.00 0.00 H new ATOM 0 HD1 PHE A 137 -0.419 4.370 4.343 1.00 0.00 H new ATOM 0 HD2 PHE A 137 -1.831 8.416 4.120 1.00 0.00 H new ATOM 0 HE1 PHE A 137 -0.703 4.411 6.797 1.00 0.00 H new ATOM 0 HE2 PHE A 137 -2.135 8.440 6.572 1.00 0.00 H new ATOM 0 HZ PHE A 137 -1.572 6.438 7.908 1.00 0.00 H new ATOM 146 N ARG A 138 1.448 4.436 1.717 1.00 0.00 N ATOM 147 CA ARG A 138 2.330 3.276 1.998 1.00 0.00 C ATOM 148 C ARG A 138 3.780 3.461 1.426 1.00 0.00 C ATOM 149 O ARG A 138 3.901 3.932 0.287 1.00 0.00 O ATOM 150 CB ARG A 138 1.739 2.001 1.347 1.00 0.00 C ATOM 151 CG ARG A 138 0.403 1.497 1.931 1.00 0.00 C ATOM 152 CD ARG A 138 -0.180 0.346 1.093 1.00 0.00 C ATOM 153 NE ARG A 138 -1.319 -0.294 1.790 1.00 0.00 N ATOM 154 CZ ARG A 138 -2.296 -0.998 1.193 1.00 0.00 C ATOM 155 NH1 ARG A 138 -2.388 -1.179 -0.123 1.00 0.00 N ATOM 156 NH2 ARG A 138 -3.219 -1.539 1.964 1.00 0.00 N ATOM 0 H ARG A 138 0.760 4.255 0.987 1.00 0.00 H new ATOM 0 HA ARG A 138 2.388 3.191 3.083 1.00 0.00 H new ATOM 0 HB2 ARG A 138 1.598 2.193 0.283 1.00 0.00 H new ATOM 0 HB3 ARG A 138 2.474 1.201 1.432 1.00 0.00 H new ATOM 0 HG2 ARG A 138 0.557 1.160 2.956 1.00 0.00 H new ATOM 0 HG3 ARG A 138 -0.312 2.319 1.969 1.00 0.00 H new ATOM 0 HD2 ARG A 138 -0.508 0.726 0.125 1.00 0.00 H new ATOM 0 HD3 ARG A 138 0.595 -0.395 0.898 1.00 0.00 H new ATOM 0 HE ARG A 138 -1.366 -0.193 2.804 1.00 0.00 H new ATOM 0 HH11 ARG A 138 -1.689 -0.771 -0.744 1.00 0.00 H new ATOM 0 HH12 ARG A 138 -3.157 -1.726 -0.510 1.00 0.00 H new ATOM 0 HH21 ARG A 138 -3.175 -1.416 2.976 1.00 0.00 H new ATOM 0 HH22 ARG A 138 -3.977 -2.081 1.549 1.00 0.00 H new ATOM 169 N PRO A 139 4.884 3.048 2.120 1.00 0.00 N ATOM 170 CA PRO A 139 6.265 3.072 1.558 1.00 0.00 C ATOM 171 C PRO A 139 6.487 2.207 0.276 1.00 0.00 C ATOM 172 O PRO A 139 5.663 1.354 -0.078 1.00 0.00 O ATOM 173 CB PRO A 139 7.116 2.571 2.745 1.00 0.00 C ATOM 174 CG PRO A 139 6.313 2.915 3.997 1.00 0.00 C ATOM 175 CD PRO A 139 4.868 2.706 3.555 1.00 0.00 C ATOM 0 HA PRO A 139 6.524 4.067 1.196 1.00 0.00 H new ATOM 0 HB2 PRO A 139 7.293 1.498 2.675 1.00 0.00 H new ATOM 0 HB3 PRO A 139 8.092 3.055 2.760 1.00 0.00 H new ATOM 0 HG2 PRO A 139 6.575 2.268 4.834 1.00 0.00 H new ATOM 0 HG3 PRO A 139 6.491 3.941 4.320 1.00 0.00 H new ATOM 0 HD2 PRO A 139 4.545 1.678 3.717 1.00 0.00 H new ATOM 0 HD3 PRO A 139 4.183 3.346 4.111 1.00 0.00 H new ATOM 183 N ASN A 140 7.630 2.435 -0.402 1.00 0.00 N ATOM 184 CA ASN A 140 7.974 1.743 -1.675 1.00 0.00 C ATOM 185 C ASN A 140 8.240 0.223 -1.438 1.00 0.00 C ATOM 186 O ASN A 140 9.168 -0.164 -0.720 1.00 0.00 O ATOM 187 CB ASN A 140 9.197 2.470 -2.306 1.00 0.00 C ATOM 188 CG ASN A 140 9.554 2.025 -3.739 1.00 0.00 C ATOM 189 OD1 ASN A 140 10.360 1.118 -3.942 1.00 0.00 O ATOM 190 ND2 ASN A 140 8.967 2.645 -4.752 1.00 0.00 N ATOM 0 H ASN A 140 8.340 3.098 -0.091 1.00 0.00 H new ATOM 0 HA ASN A 140 7.136 1.791 -2.370 1.00 0.00 H new ATOM 0 HB2 ASN A 140 8.999 3.542 -2.314 1.00 0.00 H new ATOM 0 HB3 ASN A 140 10.065 2.311 -1.666 1.00 0.00 H new ATOM 0 HD21 ASN A 140 9.182 2.372 -5.711 1.00 0.00 H new ATOM 0 HD22 ASN A 140 8.300 3.396 -4.573 1.00 0.00 H new ATOM 197 N GLY A 141 7.378 -0.605 -2.049 1.00 0.00 N ATOM 198 CA GLY A 141 7.403 -2.076 -1.883 1.00 0.00 C ATOM 199 C GLY A 141 6.621 -2.601 -0.653 1.00 0.00 C ATOM 200 O GLY A 141 7.168 -3.410 0.101 1.00 0.00 O ATOM 0 H GLY A 141 6.641 -0.278 -2.674 1.00 0.00 H new ATOM 0 HA2 GLY A 141 6.992 -2.537 -2.781 1.00 0.00 H new ATOM 0 HA3 GLY A 141 8.440 -2.402 -1.803 1.00 0.00 H new ATOM 204 N CYS A 142 5.348 -2.186 -0.485 1.00 0.00 N ATOM 205 CA CYS A 142 4.460 -2.695 0.592 1.00 0.00 C ATOM 206 C CYS A 142 3.507 -3.779 0.010 1.00 0.00 C ATOM 207 O CYS A 142 3.772 -4.968 0.216 1.00 0.00 O ATOM 208 CB CYS A 142 3.729 -1.513 1.266 1.00 0.00 C ATOM 209 SG CYS A 142 4.866 -0.520 2.249 1.00 0.00 S ATOM 0 H CYS A 142 4.904 -1.492 -1.087 1.00 0.00 H new ATOM 0 HA CYS A 142 5.038 -3.182 1.377 1.00 0.00 H new ATOM 0 HB2 CYS A 142 3.262 -0.889 0.504 1.00 0.00 H new ATOM 0 HB3 CYS A 142 2.929 -1.892 1.902 1.00 0.00 H new ATOM 214 N THR A 143 2.434 -3.392 -0.715 1.00 0.00 N ATOM 215 CA THR A 143 1.474 -4.348 -1.333 1.00 0.00 C ATOM 216 C THR A 143 1.898 -4.503 -2.822 1.00 0.00 C ATOM 217 O THR A 143 1.628 -3.629 -3.654 1.00 0.00 O ATOM 218 CB THR A 143 0.018 -3.825 -1.136 1.00 0.00 C ATOM 219 OG1 THR A 143 -0.256 -3.674 0.255 1.00 0.00 O ATOM 220 CG2 THR A 143 -1.062 -4.765 -1.700 1.00 0.00 C ATOM 0 H THR A 143 2.205 -2.414 -0.891 1.00 0.00 H new ATOM 0 HA THR A 143 1.492 -5.333 -0.867 1.00 0.00 H new ATOM 0 HB THR A 143 -0.026 -2.881 -1.679 1.00 0.00 H new ATOM 0 HG1 THR A 143 -1.212 -3.499 0.383 1.00 0.00 H new ATOM 0 HG21 THR A 143 -2.047 -4.333 -1.525 1.00 0.00 H new ATOM 0 HG22 THR A 143 -0.908 -4.895 -2.771 1.00 0.00 H new ATOM 0 HG23 THR A 143 -0.997 -5.733 -1.204 1.00 0.00 H new ATOM 228 N ASP A 144 2.582 -5.621 -3.127 1.00 0.00 N ATOM 229 CA ASP A 144 3.138 -5.892 -4.478 1.00 0.00 C ATOM 230 C ASP A 144 3.062 -7.413 -4.745 1.00 0.00 C ATOM 231 O ASP A 144 3.641 -8.264 -4.066 1.00 0.00 O ATOM 232 CB ASP A 144 4.575 -5.311 -4.636 1.00 0.00 C ATOM 233 CG ASP A 144 5.673 -5.828 -3.682 1.00 0.00 C ATOM 234 OD1 ASP A 144 6.462 -6.723 -3.983 1.00 0.00 O ATOM 235 OD2 ASP A 144 5.663 -5.179 -2.474 1.00 0.00 O ATOM 236 OXT ASP A 144 2.276 -7.709 -5.830 1.00 0.00 O ATOM 0 H ASP A 144 2.768 -6.363 -2.452 1.00 0.00 H new ATOM 0 HA ASP A 144 2.543 -5.381 -5.235 1.00 0.00 H new ATOM 0 HB2 ASP A 144 4.903 -5.503 -5.658 1.00 0.00 H new ATOM 0 HB3 ASP A 144 4.513 -4.229 -4.519 1.00 0.00 H new TER 243 ASP A 144