USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 106 hydrogens (9 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 14 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H2 : A 1 GLY N : A 14 ASP C :(NH2R) USER MOD NoAdj-H: A 11 2AGH1AA : A 11 2AG C1A : A 3 RVJ NE :(H bumps) USER MOD NoAdj-H: A 11 2AG H2 : A 11 2AG N : A 10 ILE C :(H bumps) USER MOD NoAdj-H: A 11 2AG H1E : A 11 2AG C1E : A 3 RVJ NG :(H bumps) USER MOD NoAdj-H: A 11 2AG H : A 11 2AG N : A 10 ILE C :(H bumps) USER MOD Set 1.1: A 4 THR OG1 : rot 93:sc= 1.89 USER MOD Set 1.2: A 6 SER OG : rot -170:sc= 0.817 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.0052 (180deg=-0.0052) USER MOD Single : A 5 LYS NZ :NH3+ -140:sc= -0.269 (180deg=-1.89!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.347 -1.486 -0.120 1.00 0.00 N ATOM 2 CA GLY A 1 -7.701 -2.240 -1.168 1.00 0.00 C ATOM 3 C GLY A 1 -6.343 -2.774 -0.762 1.00 0.00 C ATOM 4 O GLY A 1 -6.204 -3.379 0.303 1.00 0.00 O ATOM 0 H3 GLY A 1 -9.271 -1.147 -0.456 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.342 -3.073 -1.456 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.588 -1.606 -2.047 1.00 0.00 H new ATOM 8 N ARG A 2 -5.350 -2.540 -1.601 1.00 0.00 N ATOM 9 CA ARG A 2 -3.990 -3.036 -1.374 1.00 0.00 C ATOM 10 C ARG A 2 -3.119 -2.011 -0.660 1.00 0.00 C ATOM 11 O ARG A 2 -3.379 -0.818 -0.726 1.00 0.00 O ATOM 12 CB ARG A 2 -3.306 -3.400 -2.714 1.00 0.00 C ATOM 13 CG ARG A 2 -3.147 -2.221 -3.682 1.00 0.00 C ATOM 14 CD ARG A 2 -2.402 -2.603 -4.956 1.00 0.00 C ATOM 15 NE ARG A 2 -0.963 -2.867 -4.730 1.00 0.00 N ATOM 16 CZ ARG A 2 -0.108 -3.355 -5.660 1.00 0.00 C ATOM 17 NH1 ARG A 2 -0.550 -3.705 -6.860 1.00 0.00 N ATOM 18 NH2 ARG A 2 1.185 -3.488 -5.375 1.00 0.00 N ATOM 0 H ARG A 2 -5.456 -2.002 -2.461 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.088 -3.921 -0.745 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -2.321 -3.818 -2.504 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -3.886 -4.182 -3.204 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -4.132 -1.836 -3.944 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -2.612 -1.414 -3.181 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -2.865 -3.490 -5.388 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -2.508 -1.801 -5.686 1.00 0.00 H new ATOM 0 HE ARG A 2 -0.587 -2.666 -3.803 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -1.540 -3.607 -7.087 1.00 0.00 H new ATOM 0 HH12 ARG A 2 0.099 -4.072 -7.556 1.00 0.00 H new ATOM 0 HH21 ARG A 2 1.534 -3.222 -4.454 1.00 0.00 H new ATOM 0 HH22 ARG A 2 1.827 -3.856 -6.077 1.00 0.00 H new HETATM 32 N RVJ A 3 -2.113 -2.499 0.022 1.00 0.00 N HETATM 33 CA RVJ A 3 -1.062 -1.695 0.596 1.00 0.00 C HETATM 34 CB RVJ A 3 -1.364 -1.118 1.994 1.00 0.00 C HETATM 35 NG RVJ A 3 -0.445 -0.063 2.315 1.00 0.00 N HETATM 36 ND RVJ A 3 0.900 -0.189 2.706 1.00 0.00 N HETATM 37 NE RVJ A 3 1.425 0.986 2.748 1.00 0.00 N HETATM 38 C RVJ A 3 0.208 -2.483 0.616 1.00 0.00 C HETATM 39 O RVJ A 3 0.519 -3.165 1.588 1.00 0.00 O ATOM 44 N THR A 4 0.911 -2.443 -0.463 1.00 0.00 N ATOM 45 CA THR A 4 2.147 -3.128 -0.547 1.00 0.00 C ATOM 46 C THR A 4 3.258 -2.226 -0.066 1.00 0.00 C ATOM 47 O THR A 4 3.169 -0.991 -0.194 1.00 0.00 O ATOM 48 CB THR A 4 2.404 -3.617 -1.983 1.00 0.00 C ATOM 49 OG1 THR A 4 2.087 -2.562 -2.927 1.00 0.00 O ATOM 50 CG2 THR A 4 1.567 -4.851 -2.288 1.00 0.00 C ATOM 0 H THR A 4 0.644 -1.936 -1.307 1.00 0.00 H new ATOM 0 HA THR A 4 2.113 -4.009 0.094 1.00 0.00 H new ATOM 0 HB THR A 4 3.458 -3.881 -2.076 1.00 0.00 H new ATOM 0 HG1 THR A 4 2.895 -2.041 -3.118 1.00 0.00 H new ATOM 0 HG21 THR A 4 1.763 -5.181 -3.308 1.00 0.00 H new ATOM 0 HG22 THR A 4 1.828 -5.649 -1.592 1.00 0.00 H new ATOM 0 HG23 THR A 4 0.510 -4.609 -2.182 1.00 0.00 H new ATOM 58 N LYS A 5 4.292 -2.822 0.473 1.00 0.00 N ATOM 59 CA LYS A 5 5.438 -2.134 1.002 1.00 0.00 C ATOM 60 C LYS A 5 6.377 -1.759 -0.138 1.00 0.00 C ATOM 61 O LYS A 5 7.594 -1.980 -0.081 1.00 0.00 O ATOM 62 CB LYS A 5 6.119 -3.066 1.990 1.00 0.00 C ATOM 63 CG LYS A 5 5.212 -3.457 3.145 1.00 0.00 C ATOM 64 CD LYS A 5 5.745 -4.623 3.979 1.00 0.00 C ATOM 65 CE LYS A 5 7.003 -4.304 4.812 1.00 0.00 C ATOM 66 NZ LYS A 5 8.251 -4.175 4.014 1.00 0.00 N ATOM 0 H LYS A 5 4.359 -3.836 0.557 1.00 0.00 H new ATOM 0 HA LYS A 5 5.147 -1.214 1.509 1.00 0.00 H new ATOM 0 HB2 LYS A 5 6.446 -3.966 1.469 1.00 0.00 H new ATOM 0 HB3 LYS A 5 7.013 -2.582 2.383 1.00 0.00 H new ATOM 0 HG2 LYS A 5 5.072 -2.592 3.794 1.00 0.00 H new ATOM 0 HG3 LYS A 5 4.231 -3.722 2.751 1.00 0.00 H new ATOM 0 HD2 LYS A 5 4.957 -4.959 4.653 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.970 -5.455 3.312 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.837 -3.375 5.357 1.00 0.00 H new ATOM 0 HE3 LYS A 5 7.141 -5.089 5.555 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 9.039 -4.620 4.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 8.126 -4.646 3.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 8.463 -3.168 3.861 1.00 0.00 H new ATOM 80 N SER A 6 5.801 -1.183 -1.153 1.00 0.00 N ATOM 81 CA SER A 6 6.489 -0.716 -2.302 1.00 0.00 C ATOM 82 C SER A 6 7.184 0.587 -1.928 1.00 0.00 C ATOM 83 O SER A 6 7.052 1.063 -0.793 1.00 0.00 O ATOM 84 CB SER A 6 5.447 -0.461 -3.387 1.00 0.00 C ATOM 85 OG SER A 6 4.577 -1.580 -3.510 1.00 0.00 O ATOM 0 H SER A 6 4.794 -1.023 -1.196 1.00 0.00 H new ATOM 0 HA SER A 6 7.227 -1.435 -2.659 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.870 0.431 -3.144 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.943 -0.271 -4.339 1.00 0.00 H new ATOM 0 HG SER A 6 4.018 -1.473 -4.308 1.00 0.00 H new ATOM 91 N ILE A 7 7.922 1.148 -2.824 1.00 0.00 N ATOM 92 CA ILE A 7 8.536 2.417 -2.575 1.00 0.00 C ATOM 93 C ILE A 7 8.239 3.386 -3.721 1.00 0.00 C ATOM 94 O ILE A 7 8.709 3.195 -4.852 1.00 0.00 O ATOM 95 CB ILE A 7 10.070 2.310 -2.271 1.00 0.00 C ATOM 96 CG1 ILE A 7 10.826 1.534 -3.368 1.00 0.00 C ATOM 97 CG2 ILE A 7 10.289 1.662 -0.905 1.00 0.00 C ATOM 98 CD1 ILE A 7 12.326 1.450 -3.149 1.00 0.00 C ATOM 0 H ILE A 7 8.118 0.749 -3.742 1.00 0.00 H new ATOM 0 HA ILE A 7 8.092 2.818 -1.664 1.00 0.00 H new ATOM 0 HB ILE A 7 10.476 3.321 -2.258 1.00 0.00 H new ATOM 0 HG12 ILE A 7 10.422 0.524 -3.427 1.00 0.00 H new ATOM 0 HG13 ILE A 7 10.637 2.010 -4.330 1.00 0.00 H new ATOM 0 HG21 ILE A 7 11.358 1.592 -0.703 1.00 0.00 H new ATOM 0 HG22 ILE A 7 9.813 2.268 -0.134 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.853 0.663 -0.902 1.00 0.00 H new ATOM 0 HD11 ILE A 7 12.782 0.888 -3.964 1.00 0.00 H new ATOM 0 HD12 ILE A 7 12.746 2.455 -3.121 1.00 0.00 H new ATOM 0 HD13 ILE A 7 12.528 0.946 -2.204 1.00 0.00 H new ATOM 110 N PRO A 8 7.379 4.396 -3.495 1.00 0.00 N ATOM 111 CA PRO A 8 6.641 4.609 -2.226 1.00 0.00 C ATOM 112 C PRO A 8 5.488 3.599 -2.050 1.00 0.00 C ATOM 113 O PRO A 8 4.972 3.057 -3.046 1.00 0.00 O ATOM 114 CB PRO A 8 6.067 6.029 -2.387 1.00 0.00 C ATOM 115 CG PRO A 8 6.749 6.602 -3.583 1.00 0.00 C ATOM 116 CD PRO A 8 7.070 5.441 -4.459 1.00 0.00 C ATOM 0 HA PRO A 8 7.283 4.481 -1.354 1.00 0.00 H new ATOM 0 HB2 PRO A 8 4.986 6.002 -2.527 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.258 6.632 -1.500 1.00 0.00 H new ATOM 0 HG2 PRO A 8 6.104 7.314 -4.098 1.00 0.00 H new ATOM 0 HG3 PRO A 8 7.654 7.139 -3.298 1.00 0.00 H new ATOM 0 HD2 PRO A 8 6.229 5.169 -5.097 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.914 5.650 -5.116 1.00 0.00 H new ATOM 124 N PRO A 9 5.092 3.298 -0.800 1.00 0.00 N ATOM 125 CA PRO A 9 4.020 2.347 -0.528 1.00 0.00 C ATOM 126 C PRO A 9 2.650 2.940 -0.850 1.00 0.00 C ATOM 127 O PRO A 9 2.283 4.013 -0.354 1.00 0.00 O ATOM 128 CB PRO A 9 4.164 2.062 0.970 1.00 0.00 C ATOM 129 CG PRO A 9 4.764 3.298 1.528 1.00 0.00 C ATOM 130 CD PRO A 9 5.672 3.843 0.452 1.00 0.00 C ATOM 0 HA PRO A 9 4.092 1.448 -1.139 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.198 1.848 1.428 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.801 1.196 1.150 1.00 0.00 H new ATOM 0 HG2 PRO A 9 3.993 4.022 1.791 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.323 3.083 2.439 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.681 4.933 0.449 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.702 3.516 0.593 1.00 0.00 H new ATOM 138 N ILE A 10 1.929 2.278 -1.701 1.00 0.00 N ATOM 139 CA ILE A 10 0.623 2.734 -2.102 1.00 0.00 C ATOM 140 C ILE A 10 -0.420 1.928 -1.365 1.00 0.00 C ATOM 141 O ILE A 10 -0.503 0.698 -1.540 1.00 0.00 O ATOM 142 CB ILE A 10 0.419 2.585 -3.634 1.00 0.00 C ATOM 143 CG1 ILE A 10 1.480 3.402 -4.390 1.00 0.00 C ATOM 144 CG2 ILE A 10 -0.986 3.025 -4.041 1.00 0.00 C ATOM 145 CD1 ILE A 10 1.387 3.291 -5.894 1.00 0.00 C ATOM 0 H ILE A 10 2.224 1.406 -2.140 1.00 0.00 H new ATOM 0 HA ILE A 10 0.528 3.792 -1.856 1.00 0.00 H new ATOM 0 HB ILE A 10 0.532 1.533 -3.897 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.386 4.450 -4.107 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.470 3.074 -4.073 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.105 2.912 -5.119 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.723 2.408 -3.528 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.134 4.070 -3.768 1.00 0.00 H new ATOM 0 HD11 ILE A 10 2.169 3.896 -6.353 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.513 2.250 -6.190 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.412 3.647 -6.226 1.00 0.00 H new HETATM 157 C1A 2AG A 11 0.526 1.889 2.418 1.00 0.00 C HETATM 158 C1E 2AG A 11 -0.642 1.258 2.161 1.00 0.00 C HETATM 159 CB 2AG A 11 -1.924 1.916 1.742 1.00 0.00 C HETATM 160 CA 2AG A 11 -2.186 1.916 0.236 1.00 0.00 C HETATM 161 C 2AG A 11 -3.554 2.472 -0.013 1.00 0.00 C HETATM 162 O 2AG A 11 -3.762 3.691 -0.099 1.00 0.00 O HETATM 163 N 2AG A 11 -1.172 2.589 -0.510 1.00 0.00 N HETATM 0 HB3 2AG A 11 -2.753 1.413 2.240 1.00 0.00 H new HETATM 0 HB2 2AG A 11 -1.918 2.947 2.095 1.00 0.00 H new HETATM 0 HA 2AG A 11 -2.147 0.888 -0.125 1.00 0.00 H new HETATM 0 H1A 2AG A 11 0.591 2.973 2.326 1.00 0.00 H new ATOM 169 N PHE A 12 -4.466 1.577 -0.146 1.00 0.00 N ATOM 170 CA PHE A 12 -5.857 1.860 -0.227 1.00 0.00 C ATOM 171 C PHE A 12 -6.465 1.245 1.004 1.00 0.00 C ATOM 172 O PHE A 12 -6.260 0.050 1.241 1.00 0.00 O ATOM 173 CB PHE A 12 -6.482 1.199 -1.460 1.00 0.00 C ATOM 174 CG PHE A 12 -5.936 1.661 -2.773 1.00 0.00 C ATOM 175 CD1 PHE A 12 -4.804 1.079 -3.319 1.00 0.00 C ATOM 176 CD2 PHE A 12 -6.565 2.667 -3.470 1.00 0.00 C ATOM 177 CE1 PHE A 12 -4.315 1.502 -4.535 1.00 0.00 C ATOM 178 CE2 PHE A 12 -6.083 3.092 -4.679 1.00 0.00 C ATOM 179 CZ PHE A 12 -4.956 2.511 -5.217 1.00 0.00 C ATOM 0 H PHE A 12 -4.255 0.581 -0.204 1.00 0.00 H new ATOM 0 HA PHE A 12 -6.029 2.934 -0.300 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.342 0.121 -1.385 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -7.556 1.383 -1.446 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -4.300 0.286 -2.786 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -7.451 3.127 -3.058 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -3.431 1.043 -4.952 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -6.588 3.884 -5.212 1.00 0.00 H new ATOM 0 HZ PHE A 12 -4.577 2.846 -6.171 1.00 0.00 H new ATOM 189 N PRO A 13 -7.196 2.008 1.817 1.00 0.00 N ATOM 190 CA PRO A 13 -7.822 1.487 3.051 1.00 0.00 C ATOM 191 C PRO A 13 -8.814 0.360 2.768 1.00 0.00 C ATOM 192 O PRO A 13 -9.116 -0.468 3.630 1.00 0.00 O ATOM 193 CB PRO A 13 -8.557 2.700 3.620 1.00 0.00 C ATOM 194 CG PRO A 13 -7.895 3.880 3.004 1.00 0.00 C ATOM 195 CD PRO A 13 -7.458 3.447 1.638 1.00 0.00 C ATOM 0 HA PRO A 13 -7.083 1.060 3.728 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -9.618 2.670 3.372 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -8.484 2.730 4.707 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -8.582 4.724 2.944 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -7.043 4.204 3.601 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -8.231 3.627 0.891 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.567 3.982 1.310 1.00 0.00 H new ATOM 203 N ASP A 14 -9.287 0.335 1.563 1.00 0.00 N ATOM 204 CA ASP A 14 -10.258 -0.639 1.109 1.00 0.00 C ATOM 205 C ASP A 14 -9.658 -1.511 0.006 1.00 0.00 C ATOM 206 O ASP A 14 -10.380 -2.213 -0.708 1.00 0.00 O ATOM 207 CB ASP A 14 -11.488 0.095 0.561 1.00 0.00 C ATOM 208 CG ASP A 14 -11.202 0.857 -0.724 1.00 0.00 C ATOM 209 OD1 ASP A 14 -11.875 0.593 -1.744 1.00 0.00 O ATOM 210 OD2 ASP A 14 -10.287 1.719 -0.752 1.00 0.00 O ATOM 0 H ASP A 14 -9.010 1.002 0.842 1.00 0.00 H new ATOM 0 HA ASP A 14 -10.544 -1.275 1.947 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -12.284 -0.627 0.379 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -11.855 0.791 1.315 1.00 0.00 H new TER 215 ASP A 14