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 -3:sc= 0.201 USER MOD Set 1.2: A 131 THR OG1 : rot 85:sc= 0.39 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 -1.907 -2.550 10.050 1.00 0.00 N ATOM 8 CA SER A 128 -1.428 -3.001 8.715 1.00 0.00 C ATOM 9 C SER A 128 -0.735 -1.858 7.913 1.00 0.00 C ATOM 10 O SER A 128 -0.941 -0.667 8.177 1.00 0.00 O ATOM 11 CB SER A 128 -2.632 -3.594 7.938 1.00 0.00 C ATOM 12 OG SER A 128 -3.616 -2.610 7.624 1.00 0.00 O ATOM 0 HA SER A 128 -0.664 -3.766 8.854 1.00 0.00 H new ATOM 0 HB2 SER A 128 -2.275 -4.054 7.016 1.00 0.00 H new ATOM 0 HB3 SER A 128 -3.090 -4.385 8.532 1.00 0.00 H new ATOM 0 HG SER A 128 -3.353 -1.749 8.011 1.00 0.00 H new ATOM 18 N CYS A 129 0.074 -2.238 6.903 1.00 0.00 N ATOM 19 CA CYS A 129 0.732 -1.261 5.987 1.00 0.00 C ATOM 20 C CYS A 129 -0.283 -0.515 5.064 1.00 0.00 C ATOM 21 O CYS A 129 -0.233 0.718 5.017 1.00 0.00 O ATOM 22 CB CYS A 129 1.845 -1.959 5.180 1.00 0.00 C ATOM 23 SG CYS A 129 2.929 -0.707 4.473 1.00 0.00 S ATOM 0 H CYS A 129 0.292 -3.212 6.694 1.00 0.00 H new ATOM 0 HA CYS A 129 1.187 -0.485 6.603 1.00 0.00 H new ATOM 0 HB2 CYS A 129 2.414 -2.629 5.825 1.00 0.00 H new ATOM 0 HB3 CYS A 129 1.410 -2.570 4.389 1.00 0.00 H new ATOM 28 N ALA A 130 -1.203 -1.232 4.376 1.00 0.00 N ATOM 29 CA ALA A 130 -2.313 -0.604 3.617 1.00 0.00 C ATOM 30 C ALA A 130 -3.576 -0.549 4.520 1.00 0.00 C ATOM 31 O ALA A 130 -4.345 -1.511 4.619 1.00 0.00 O ATOM 32 CB ALA A 130 -2.570 -1.389 2.316 1.00 0.00 C ATOM 0 H ALA A 130 -1.199 -2.251 4.331 1.00 0.00 H new ATOM 0 HA ALA A 130 -2.050 0.415 3.335 1.00 0.00 H new ATOM 0 HB1 ALA A 130 -3.386 -0.922 1.764 1.00 0.00 H new ATOM 0 HB2 ALA A 130 -1.668 -1.384 1.704 1.00 0.00 H new ATOM 0 HB3 ALA A 130 -2.838 -2.417 2.558 1.00 0.00 H new ATOM 38 N THR A 131 -3.754 0.605 5.185 1.00 0.00 N ATOM 39 CA THR A 131 -4.942 0.904 6.035 1.00 0.00 C ATOM 40 C THR A 131 -5.816 1.928 5.244 1.00 0.00 C ATOM 41 O THR A 131 -6.916 1.569 4.814 1.00 0.00 O ATOM 42 CB THR A 131 -4.492 1.365 7.458 1.00 0.00 C ATOM 43 OG1 THR A 131 -3.678 0.362 8.059 1.00 0.00 O ATOM 44 CG2 THR A 131 -5.662 1.620 8.424 1.00 0.00 C ATOM 0 H THR A 131 -3.078 1.369 5.154 1.00 0.00 H new ATOM 0 HA THR A 131 -5.557 0.025 6.229 1.00 0.00 H new ATOM 0 HB THR A 131 -3.956 2.301 7.302 1.00 0.00 H new ATOM 0 HG1 THR A 131 -2.750 0.474 7.765 1.00 0.00 H new ATOM 0 HG21 THR A 131 -5.273 1.937 9.392 1.00 0.00 H new ATOM 0 HG22 THR A 131 -6.305 2.401 8.018 1.00 0.00 H new ATOM 0 HG23 THR A 131 -6.238 0.703 8.547 1.00 0.00 H new ATOM 52 N THR A 132 -5.324 3.170 5.027 1.00 0.00 N ATOM 53 CA THR A 132 -5.987 4.175 4.152 1.00 0.00 C ATOM 54 C THR A 132 -5.541 3.869 2.687 1.00 0.00 C ATOM 55 O THR A 132 -4.341 3.789 2.396 1.00 0.00 O ATOM 56 CB THR A 132 -5.601 5.615 4.606 1.00 0.00 C ATOM 57 OG1 THR A 132 -5.925 5.801 5.982 1.00 0.00 O ATOM 58 CG2 THR A 132 -6.325 6.727 3.828 1.00 0.00 C ATOM 0 H THR A 132 -4.459 3.506 5.450 1.00 0.00 H new ATOM 0 HA THR A 132 -7.073 4.116 4.217 1.00 0.00 H new ATOM 0 HB THR A 132 -4.531 5.695 4.416 1.00 0.00 H new ATOM 0 HG1 THR A 132 -5.677 6.708 6.257 1.00 0.00 H new ATOM 0 HG21 THR A 132 -6.004 7.700 4.201 1.00 0.00 H new ATOM 0 HG22 THR A 132 -6.083 6.647 2.768 1.00 0.00 H new ATOM 0 HG23 THR A 132 -7.402 6.624 3.963 1.00 0.00 H new ATOM 66 N VAL A 133 -6.524 3.699 1.782 1.00 0.00 N ATOM 67 CA VAL A 133 -6.272 3.278 0.373 1.00 0.00 C ATOM 68 C VAL A 133 -5.810 4.493 -0.503 1.00 0.00 C ATOM 69 O VAL A 133 -6.616 5.220 -1.089 1.00 0.00 O ATOM 70 CB VAL A 133 -7.518 2.486 -0.164 1.00 0.00 C ATOM 71 CG1 VAL A 133 -8.862 3.254 -0.248 1.00 0.00 C ATOM 72 CG2 VAL A 133 -7.230 1.791 -1.514 1.00 0.00 C ATOM 0 H VAL A 133 -7.511 3.846 1.996 1.00 0.00 H new ATOM 0 HA VAL A 133 -5.434 2.583 0.318 1.00 0.00 H new ATOM 0 HB VAL A 133 -7.669 1.747 0.623 1.00 0.00 H new ATOM 0 HG11 VAL A 133 -9.636 2.591 -0.634 1.00 0.00 H new ATOM 0 HG12 VAL A 133 -9.145 3.603 0.745 1.00 0.00 H new ATOM 0 HG13 VAL A 133 -8.751 4.109 -0.915 1.00 0.00 H new ATOM 0 HG21 VAL A 133 -8.120 1.256 -1.845 1.00 0.00 H new ATOM 0 HG22 VAL A 133 -6.959 2.540 -2.258 1.00 0.00 H new ATOM 0 HG23 VAL A 133 -6.408 1.086 -1.392 1.00 0.00 H new ATOM 82 N ASP A 134 -4.480 4.680 -0.565 1.00 0.00 N ATOM 83 CA ASP A 134 -3.816 5.740 -1.369 1.00 0.00 C ATOM 84 C ASP A 134 -2.372 5.255 -1.681 1.00 0.00 C ATOM 85 O ASP A 134 -1.675 4.713 -0.814 1.00 0.00 O ATOM 86 CB ASP A 134 -3.734 7.107 -0.627 1.00 0.00 C ATOM 87 CG ASP A 134 -5.045 7.895 -0.528 1.00 0.00 C ATOM 88 OD1 ASP A 134 -5.713 7.973 0.502 1.00 0.00 O ATOM 89 OD2 ASP A 134 -5.382 8.492 -1.716 1.00 0.00 O ATOM 0 H ASP A 134 -3.820 4.094 -0.053 1.00 0.00 H new ATOM 0 HA ASP A 134 -4.407 5.902 -2.271 1.00 0.00 H new ATOM 0 HB2 ASP A 134 -3.363 6.929 0.382 1.00 0.00 H new ATOM 0 HB3 ASP A 134 -2.996 7.729 -1.133 1.00 0.00 H new ATOM 95 N ALA A 135 -1.900 5.511 -2.916 1.00 0.00 N ATOM 96 CA ALA A 135 -0.501 5.190 -3.332 1.00 0.00 C ATOM 97 C ALA A 135 0.627 5.926 -2.534 1.00 0.00 C ATOM 98 O ALA A 135 1.655 5.304 -2.249 1.00 0.00 O ATOM 99 CB ALA A 135 -0.370 5.482 -4.839 1.00 0.00 C ATOM 0 H ALA A 135 -2.461 5.940 -3.652 1.00 0.00 H new ATOM 0 HA ALA A 135 -0.344 4.136 -3.103 1.00 0.00 H new ATOM 0 HB1 ALA A 135 0.644 5.255 -5.167 1.00 0.00 H new ATOM 0 HB2 ALA A 135 -1.077 4.864 -5.392 1.00 0.00 H new ATOM 0 HB3 ALA A 135 -0.585 6.534 -5.026 1.00 0.00 H new ATOM 105 N LYS A 136 0.433 7.209 -2.155 1.00 0.00 N ATOM 106 CA LYS A 136 1.364 7.948 -1.249 1.00 0.00 C ATOM 107 C LYS A 136 1.382 7.479 0.249 1.00 0.00 C ATOM 108 O LYS A 136 2.357 7.775 0.946 1.00 0.00 O ATOM 109 CB LYS A 136 1.109 9.483 -1.367 1.00 0.00 C ATOM 110 CG LYS A 136 -0.322 10.077 -1.240 1.00 0.00 C ATOM 111 CD LYS A 136 -1.092 9.889 0.084 1.00 0.00 C ATOM 112 CE LYS A 136 -0.431 10.516 1.326 1.00 0.00 C ATOM 113 NZ LYS A 136 -1.224 10.255 2.541 1.00 0.00 N ATOM 0 H LYS A 136 -0.365 7.765 -2.462 1.00 0.00 H new ATOM 0 HA LYS A 136 2.366 7.702 -1.601 1.00 0.00 H new ATOM 0 HB2 LYS A 136 1.722 9.966 -0.606 1.00 0.00 H new ATOM 0 HB3 LYS A 136 1.498 9.796 -2.336 1.00 0.00 H new ATOM 0 HG2 LYS A 136 -0.253 11.148 -1.432 1.00 0.00 H new ATOM 0 HG3 LYS A 136 -0.929 9.649 -2.038 1.00 0.00 H new ATOM 0 HD2 LYS A 136 -2.088 10.316 -0.031 1.00 0.00 H new ATOM 0 HD3 LYS A 136 -1.221 8.821 0.262 1.00 0.00 H new ATOM 0 HE2 LYS A 136 0.573 10.111 1.450 1.00 0.00 H new ATOM 0 HE3 LYS A 136 -0.326 11.591 1.181 1.00 0.00 H new ATOM 0 HZ1 LYS A 136 -0.755 10.689 3.362 1.00 0.00 H new ATOM 0 HZ2 LYS A 136 -2.174 10.663 2.430 1.00 0.00 H new ATOM 0 HZ3 LYS A 136 -1.303 9.229 2.690 1.00 0.00 H new ATOM 126 N PHE A 137 0.353 6.752 0.739 1.00 0.00 N ATOM 127 CA PHE A 137 0.300 6.217 2.127 1.00 0.00 C ATOM 128 C PHE A 137 1.308 5.046 2.365 1.00 0.00 C ATOM 129 O PHE A 137 2.078 5.114 3.328 1.00 0.00 O ATOM 130 CB PHE A 137 -1.179 5.820 2.422 1.00 0.00 C ATOM 131 CG PHE A 137 -1.474 5.413 3.877 1.00 0.00 C ATOM 132 CD1 PHE A 137 -1.701 6.396 4.848 1.00 0.00 C ATOM 133 CD2 PHE A 137 -1.527 4.062 4.244 1.00 0.00 C ATOM 134 CE1 PHE A 137 -1.978 6.032 6.164 1.00 0.00 C ATOM 135 CE2 PHE A 137 -1.798 3.704 5.562 1.00 0.00 C ATOM 136 CZ PHE A 137 -2.027 4.687 6.519 1.00 0.00 C ATOM 0 H PHE A 137 -0.470 6.516 0.184 1.00 0.00 H new ATOM 0 HA PHE A 137 0.619 6.985 2.832 1.00 0.00 H new ATOM 0 HB2 PHE A 137 -1.822 6.660 2.160 1.00 0.00 H new ATOM 0 HB3 PHE A 137 -1.453 4.992 1.768 1.00 0.00 H new ATOM 0 HD1 PHE A 137 -1.661 7.440 4.576 1.00 0.00 H new ATOM 0 HD2 PHE A 137 -1.357 3.296 3.502 1.00 0.00 H new ATOM 0 HE1 PHE A 137 -2.155 6.794 6.909 1.00 0.00 H new ATOM 0 HE2 PHE A 137 -1.830 2.661 5.842 1.00 0.00 H new ATOM 0 HZ PHE A 137 -2.243 4.406 7.539 1.00 0.00 H new ATOM 146 N ARG A 138 1.301 3.997 1.517 1.00 0.00 N ATOM 147 CA ARG A 138 2.179 2.812 1.694 1.00 0.00 C ATOM 148 C ARG A 138 3.627 3.075 1.149 1.00 0.00 C ATOM 149 O ARG A 138 3.745 3.625 0.046 1.00 0.00 O ATOM 150 CB ARG A 138 1.644 1.559 0.952 1.00 0.00 C ATOM 151 CG ARG A 138 0.240 1.035 1.337 1.00 0.00 C ATOM 152 CD ARG A 138 -0.973 1.671 0.623 1.00 0.00 C ATOM 153 NE ARG A 138 -0.950 1.464 -0.849 1.00 0.00 N ATOM 154 CZ ARG A 138 -2.036 1.392 -1.642 1.00 0.00 C ATOM 155 NH1 ARG A 138 -3.287 1.468 -1.199 1.00 0.00 N ATOM 156 NH2 ARG A 138 -1.846 1.236 -2.938 1.00 0.00 N ATOM 0 H ARG A 138 0.696 3.943 0.698 1.00 0.00 H new ATOM 0 HA ARG A 138 2.194 2.633 2.769 1.00 0.00 H new ATOM 0 HB2 ARG A 138 1.638 1.780 -0.115 1.00 0.00 H new ATOM 0 HB3 ARG A 138 2.357 0.749 1.106 1.00 0.00 H new ATOM 0 HG2 ARG A 138 0.217 -0.038 1.149 1.00 0.00 H new ATOM 0 HG3 ARG A 138 0.111 1.174 2.410 1.00 0.00 H new ATOM 0 HD2 ARG A 138 -1.891 1.248 1.030 1.00 0.00 H new ATOM 0 HD3 ARG A 138 -0.994 2.740 0.834 1.00 0.00 H new ATOM 0 HE ARG A 138 -0.037 1.369 -1.295 1.00 0.00 H new ATOM 0 HH11 ARG A 138 -3.469 1.588 -0.203 1.00 0.00 H new ATOM 0 HH12 ARG A 138 -4.065 1.406 -1.856 1.00 0.00 H new ATOM 0 HH21 ARG A 138 -0.899 1.174 -3.311 1.00 0.00 H new ATOM 0 HH22 ARG A 138 -2.647 1.178 -3.567 1.00 0.00 H new ATOM 169 N PRO A 139 4.739 2.646 1.822 1.00 0.00 N ATOM 170 CA PRO A 139 6.118 2.725 1.263 1.00 0.00 C ATOM 171 C PRO A 139 6.349 1.889 -0.035 1.00 0.00 C ATOM 172 O PRO A 139 5.566 0.987 -0.359 1.00 0.00 O ATOM 173 CB PRO A 139 6.986 2.209 2.432 1.00 0.00 C ATOM 174 CG PRO A 139 6.153 2.423 3.694 1.00 0.00 C ATOM 175 CD PRO A 139 4.723 2.179 3.220 1.00 0.00 C ATOM 0 HA PRO A 139 6.354 3.737 0.934 1.00 0.00 H new ATOM 0 HB2 PRO A 139 7.233 1.156 2.300 1.00 0.00 H new ATOM 0 HB3 PRO A 139 7.929 2.753 2.489 1.00 0.00 H new ATOM 0 HG2 PRO A 139 6.438 1.730 4.486 1.00 0.00 H new ATOM 0 HG3 PRO A 139 6.278 3.430 4.092 1.00 0.00 H new ATOM 0 HD2 PRO A 139 4.452 1.125 3.288 1.00 0.00 H new ATOM 0 HD3 PRO A 139 4.001 2.733 3.820 1.00 0.00 H new ATOM 183 N ASN A 140 7.446 2.184 -0.761 1.00 0.00 N ATOM 184 CA ASN A 140 7.784 1.488 -2.033 1.00 0.00 C ATOM 185 C ASN A 140 8.257 0.031 -1.740 1.00 0.00 C ATOM 186 O ASN A 140 9.327 -0.196 -1.165 1.00 0.00 O ATOM 187 CB ASN A 140 8.849 2.331 -2.789 1.00 0.00 C ATOM 188 CG ASN A 140 9.117 1.879 -4.240 1.00 0.00 C ATOM 189 OD1 ASN A 140 8.299 2.090 -5.135 1.00 0.00 O ATOM 190 ND2 ASN A 140 10.256 1.256 -4.502 1.00 0.00 N ATOM 0 H ASN A 140 8.119 2.901 -0.492 1.00 0.00 H new ATOM 0 HA ASN A 140 6.906 1.401 -2.674 1.00 0.00 H new ATOM 0 HB2 ASN A 140 8.527 3.372 -2.801 1.00 0.00 H new ATOM 0 HB3 ASN A 140 9.785 2.293 -2.232 1.00 0.00 H new ATOM 0 HD21 ASN A 140 10.461 0.947 -5.452 1.00 0.00 H new ATOM 0 HD22 ASN A 140 10.928 1.086 -3.754 1.00 0.00 H new ATOM 197 N GLY A 141 7.402 -0.931 -2.124 1.00 0.00 N ATOM 198 CA GLY A 141 7.595 -2.365 -1.807 1.00 0.00 C ATOM 199 C GLY A 141 7.223 -2.742 -0.352 1.00 0.00 C ATOM 200 O GLY A 141 8.048 -3.347 0.338 1.00 0.00 O ATOM 0 H GLY A 141 6.557 -0.742 -2.663 1.00 0.00 H new ATOM 0 HA2 GLY A 141 6.993 -2.962 -2.492 1.00 0.00 H new ATOM 0 HA3 GLY A 141 8.637 -2.629 -1.985 1.00 0.00 H new ATOM 204 N CYS A 142 5.990 -2.418 0.096 1.00 0.00 N ATOM 205 CA CYS A 142 5.518 -2.757 1.469 1.00 0.00 C ATOM 206 C CYS A 142 4.897 -4.188 1.545 1.00 0.00 C ATOM 207 O CYS A 142 4.665 -4.859 0.531 1.00 0.00 O ATOM 208 CB CYS A 142 4.523 -1.670 1.944 1.00 0.00 C ATOM 209 SG CYS A 142 4.577 -1.575 3.747 1.00 0.00 S ATOM 0 H CYS A 142 5.300 -1.923 -0.468 1.00 0.00 H new ATOM 0 HA CYS A 142 6.377 -2.773 2.140 1.00 0.00 H new ATOM 0 HB2 CYS A 142 4.782 -0.705 1.508 1.00 0.00 H new ATOM 0 HB3 CYS A 142 3.514 -1.910 1.609 1.00 0.00 H new ATOM 214 N THR A 143 4.627 -4.648 2.782 1.00 0.00 N ATOM 215 CA THR A 143 4.060 -6.004 3.052 1.00 0.00 C ATOM 216 C THR A 143 2.545 -6.064 2.659 1.00 0.00 C ATOM 217 O THR A 143 2.211 -6.768 1.702 1.00 0.00 O ATOM 218 CB THR A 143 4.363 -6.406 4.532 1.00 0.00 C ATOM 219 OG1 THR A 143 5.767 -6.353 4.777 1.00 0.00 O ATOM 220 CG2 THR A 143 3.909 -7.831 4.899 1.00 0.00 C ATOM 0 H THR A 143 4.791 -4.100 3.626 1.00 0.00 H new ATOM 0 HA THR A 143 4.542 -6.752 2.422 1.00 0.00 H new ATOM 0 HB THR A 143 3.803 -5.694 5.138 1.00 0.00 H new ATOM 0 HG1 THR A 143 5.947 -6.605 5.707 1.00 0.00 H new ATOM 0 HG21 THR A 143 4.154 -8.034 5.941 1.00 0.00 H new ATOM 0 HG22 THR A 143 2.832 -7.918 4.756 1.00 0.00 H new ATOM 0 HG23 THR A 143 4.419 -8.551 4.259 1.00 0.00 H new ATOM 228 N ASP A 144 1.654 -5.336 3.367 1.00 0.00 N ATOM 229 CA ASP A 144 0.200 -5.305 3.058 1.00 0.00 C ATOM 230 C ASP A 144 -0.098 -4.189 2.023 1.00 0.00 C ATOM 231 O ASP A 144 0.412 -3.066 2.041 1.00 0.00 O ATOM 232 CB ASP A 144 -0.576 -5.115 4.390 1.00 0.00 C ATOM 233 CG ASP A 144 -2.100 -5.267 4.275 1.00 0.00 C ATOM 234 OD1 ASP A 144 -2.882 -4.319 4.337 1.00 0.00 O ATOM 235 OD2 ASP A 144 -2.481 -6.573 4.106 1.00 0.00 O ATOM 236 OXT ASP A 144 -1.010 -4.596 1.082 1.00 0.00 O ATOM 0 H ASP A 144 1.916 -4.756 4.164 1.00 0.00 H new ATOM 0 HA ASP A 144 -0.126 -6.241 2.604 1.00 0.00 H new ATOM 0 HB2 ASP A 144 -0.207 -5.839 5.116 1.00 0.00 H new ATOM 0 HB3 ASP A 144 -0.353 -4.124 4.786 1.00 0.00 H new