USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 98 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 1 HIS : no HD1:sc= -0.0421 X(o=-0.042,f=-0.042) USER MOD Single : A 1 HIS N :NH3+ -137:sc= -2.74! (180deg=-6.06!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -4.116 4.413 5.687 1.00 0.00 N ATOM 2 CA HIS A 1 -5.336 4.637 4.861 1.00 0.00 C ATOM 3 C HIS A 1 -5.291 3.850 3.549 1.00 0.00 C ATOM 4 O HIS A 1 -6.268 3.197 3.184 1.00 0.00 O ATOM 5 CB HIS A 1 -5.480 6.136 4.580 1.00 0.00 C ATOM 6 CG HIS A 1 -5.612 6.967 5.819 1.00 0.00 C ATOM 7 ND1 HIS A 1 -6.636 6.804 6.728 1.00 0.00 N ATOM 8 CD2 HIS A 1 -4.843 7.973 6.298 1.00 0.00 C ATOM 9 CE1 HIS A 1 -6.493 7.675 7.711 1.00 0.00 C ATOM 10 NE2 HIS A 1 -5.412 8.394 7.475 1.00 0.00 N ATOM 0 H1 HIS A 1 -4.389 4.284 6.682 1.00 0.00 H new ATOM 0 H2 HIS A 1 -3.621 3.563 5.351 1.00 0.00 H new ATOM 0 H3 HIS A 1 -3.485 5.236 5.605 1.00 0.00 H new ATOM 0 HA HIS A 1 -6.201 4.277 5.419 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -4.612 6.476 4.015 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -6.354 6.297 3.949 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -3.949 8.370 5.840 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -7.149 7.781 8.562 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -5.056 9.142 8.071 1.00 0.00 H new ATOM 21 N PRO A 2 -4.161 3.896 2.813 1.00 0.00 N ATOM 22 CA PRO A 2 -4.027 3.178 1.545 1.00 0.00 C ATOM 23 C PRO A 2 -3.703 1.700 1.746 1.00 0.00 C ATOM 24 O PRO A 2 -2.688 1.204 1.255 1.00 0.00 O ATOM 25 CB PRO A 2 -2.864 3.898 0.868 1.00 0.00 C ATOM 26 CG PRO A 2 -2.006 4.363 1.993 1.00 0.00 C ATOM 27 CD PRO A 2 -2.933 4.644 3.150 1.00 0.00 C ATOM 0 HA PRO A 2 -4.950 3.184 0.965 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -2.318 3.230 0.202 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -3.213 4.735 0.263 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -1.271 3.604 2.260 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -1.451 5.259 1.714 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -2.506 4.306 4.094 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -3.131 5.711 3.253 1.00 0.00 H new ATOM 35 N LEU A 3 -4.572 1.002 2.470 1.00 0.00 N ATOM 36 CA LEU A 3 -4.378 -0.419 2.736 1.00 0.00 C ATOM 37 C LEU A 3 -5.399 -1.277 1.989 1.00 0.00 C ATOM 38 O LEU A 3 -5.542 -2.467 2.269 1.00 0.00 O ATOM 39 CB LEU A 3 -4.441 -0.686 4.245 1.00 0.00 C ATOM 40 CG LEU A 3 -5.748 -0.288 4.938 1.00 0.00 C ATOM 41 CD1 LEU A 3 -6.935 -1.047 4.364 1.00 0.00 C ATOM 42 CD2 LEU A 3 -5.643 -0.516 6.439 1.00 0.00 C ATOM 0 H LEU A 3 -5.417 1.397 2.883 1.00 0.00 H new ATOM 0 HA LEU A 3 -3.391 -0.699 2.369 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -4.271 -1.749 4.414 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -3.620 -0.152 4.724 1.00 0.00 H new ATOM 0 HG LEU A 3 -5.914 0.774 4.755 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -7.846 -0.741 4.878 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -7.027 -0.827 3.300 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -6.783 -2.118 4.502 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -6.579 -0.228 6.917 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -5.445 -1.570 6.634 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -4.830 0.087 6.843 1.00 0.00 H new ATOM 54 N LYS A 4 -6.104 -0.671 1.038 1.00 0.00 N ATOM 55 CA LYS A 4 -7.106 -1.388 0.256 1.00 0.00 C ATOM 56 C LYS A 4 -6.450 -2.268 -0.805 1.00 0.00 C ATOM 57 O LYS A 4 -7.071 -3.194 -1.327 1.00 0.00 O ATOM 58 CB LYS A 4 -8.068 -0.400 -0.406 1.00 0.00 C ATOM 59 CG LYS A 4 -9.148 -1.068 -1.243 1.00 0.00 C ATOM 60 CD LYS A 4 -10.075 -0.044 -1.877 1.00 0.00 C ATOM 61 CE LYS A 4 -11.155 -0.711 -2.713 1.00 0.00 C ATOM 62 NZ LYS A 4 -12.067 0.286 -3.339 1.00 0.00 N ATOM 0 H LYS A 4 -6.000 0.313 0.791 1.00 0.00 H new ATOM 0 HA LYS A 4 -7.665 -2.031 0.935 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -8.542 0.206 0.367 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -7.498 0.280 -1.039 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -8.684 -1.672 -2.023 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -9.727 -1.746 -0.617 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -10.539 0.560 -1.097 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -9.495 0.634 -2.504 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -10.690 -1.316 -3.491 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -11.734 -1.389 -2.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -12.789 -0.209 -3.901 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -12.530 0.847 -2.596 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -11.519 0.917 -3.958 1.00 0.00 H new ATOM 76 N GLN A 5 -5.193 -1.975 -1.119 1.00 0.00 N ATOM 77 CA GLN A 5 -4.452 -2.739 -2.117 1.00 0.00 C ATOM 78 C GLN A 5 -3.316 -3.537 -1.474 1.00 0.00 C ATOM 79 O GLN A 5 -2.629 -4.304 -2.147 1.00 0.00 O ATOM 80 CB GLN A 5 -3.895 -1.799 -3.190 1.00 0.00 C ATOM 81 CG GLN A 5 -3.107 -2.506 -4.281 1.00 0.00 C ATOM 82 CD GLN A 5 -2.573 -1.547 -5.328 1.00 0.00 C ATOM 83 OE1 GLN A 5 -3.338 -0.848 -5.993 1.00 0.00 O ATOM 84 NE2 GLN A 5 -1.256 -1.511 -5.481 1.00 0.00 N ATOM 0 H GLN A 5 -4.664 -1.212 -0.696 1.00 0.00 H new ATOM 0 HA GLN A 5 -5.139 -3.447 -2.581 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -4.722 -1.255 -3.647 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -3.252 -1.059 -2.713 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -2.275 -3.047 -3.831 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -3.745 -3.247 -4.763 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -0.660 -2.108 -4.908 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -0.840 -0.886 -6.172 1.00 0.00 H new ATOM 93 N TYR A 6 -3.123 -3.354 -0.167 1.00 0.00 N ATOM 94 CA TYR A 6 -2.071 -4.058 0.558 1.00 0.00 C ATOM 95 C TYR A 6 -0.693 -3.623 0.071 1.00 0.00 C ATOM 96 O TYR A 6 -0.151 -4.190 -0.878 1.00 0.00 O ATOM 97 CB TYR A 6 -2.227 -5.575 0.402 1.00 0.00 C ATOM 98 CG TYR A 6 -3.541 -6.128 0.922 1.00 0.00 C ATOM 99 CD1 TYR A 6 -4.504 -5.301 1.497 1.00 0.00 C ATOM 100 CD2 TYR A 6 -3.816 -7.488 0.840 1.00 0.00 C ATOM 101 CE1 TYR A 6 -5.695 -5.816 1.971 1.00 0.00 C ATOM 102 CE2 TYR A 6 -5.007 -8.008 1.311 1.00 0.00 C ATOM 103 CZ TYR A 6 -5.943 -7.168 1.875 1.00 0.00 C ATOM 104 OH TYR A 6 -7.129 -7.682 2.345 1.00 0.00 O ATOM 0 H TYR A 6 -3.682 -2.724 0.408 1.00 0.00 H new ATOM 0 HA TYR A 6 -2.164 -3.803 1.614 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -2.132 -5.831 -0.653 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -1.407 -6.068 0.925 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -4.316 -4.240 1.573 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -3.086 -8.151 0.400 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -6.430 -5.161 2.416 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -5.203 -9.067 1.237 1.00 0.00 H new ATOM 0 HH TYR A 6 -7.146 -8.651 2.200 1.00 0.00 H new ATOM 114 N TRP A 7 -0.132 -2.613 0.728 1.00 0.00 N ATOM 115 CA TRP A 7 1.182 -2.097 0.364 1.00 0.00 C ATOM 116 C TRP A 7 2.268 -3.139 0.616 1.00 0.00 C ATOM 117 O TRP A 7 1.981 -4.261 1.035 1.00 0.00 O ATOM 118 CB TRP A 7 1.489 -0.823 1.152 1.00 0.00 C ATOM 119 CG TRP A 7 1.493 -1.030 2.636 1.00 0.00 C ATOM 120 CD1 TRP A 7 2.300 -1.873 3.344 1.00 0.00 C ATOM 121 CD2 TRP A 7 0.648 -0.384 3.595 1.00 0.00 C ATOM 122 NE1 TRP A 7 2.010 -1.790 4.684 1.00 0.00 N ATOM 123 CE2 TRP A 7 1.000 -0.882 4.864 1.00 0.00 C ATOM 124 CE3 TRP A 7 -0.370 0.570 3.504 1.00 0.00 C ATOM 125 CZ2 TRP A 7 0.368 -0.459 6.031 1.00 0.00 C ATOM 126 CZ3 TRP A 7 -0.997 0.988 4.664 1.00 0.00 C ATOM 127 CH2 TRP A 7 -0.625 0.474 5.912 1.00 0.00 C ATOM 0 H TRP A 7 -0.568 -2.135 1.517 1.00 0.00 H new ATOM 0 HA TRP A 7 1.169 -1.864 -0.701 1.00 0.00 H new ATOM 0 HB2 TRP A 7 2.461 -0.439 0.843 1.00 0.00 H new ATOM 0 HB3 TRP A 7 0.751 -0.062 0.900 1.00 0.00 H new ATOM 0 HD1 TRP A 7 3.056 -2.512 2.913 1.00 0.00 H new ATOM 0 HE1 TRP A 7 2.471 -2.318 5.424 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -0.662 0.973 2.545 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 0.652 -0.854 6.995 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -1.786 1.723 4.606 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -1.133 0.822 6.800 1.00 0.00 H new ATOM 138 N TRP A 8 3.514 -2.758 0.359 1.00 0.00 N ATOM 139 CA TRP A 8 4.645 -3.657 0.558 1.00 0.00 C ATOM 140 C TRP A 8 5.955 -2.878 0.389 1.00 0.00 C ATOM 141 O TRP A 8 6.407 -2.208 1.318 1.00 0.00 O ATOM 142 CB TRP A 8 4.565 -4.821 -0.438 1.00 0.00 C ATOM 143 CG TRP A 8 5.662 -5.845 -0.313 1.00 0.00 C ATOM 144 CD1 TRP A 8 5.825 -6.943 -1.110 1.00 0.00 C ATOM 145 CD2 TRP A 8 6.693 -5.930 0.692 1.00 0.00 C ATOM 146 NE1 TRP A 8 6.920 -7.664 -0.710 1.00 0.00 N ATOM 147 CE2 TRP A 8 7.465 -7.073 0.397 1.00 0.00 C ATOM 148 CE3 TRP A 8 7.058 -5.149 1.799 1.00 0.00 C ATOM 149 CZ2 TRP A 8 8.567 -7.450 1.160 1.00 0.00 C ATOM 150 CZ3 TRP A 8 8.150 -5.531 2.555 1.00 0.00 C ATOM 151 CH2 TRP A 8 8.893 -6.669 2.231 1.00 0.00 C ATOM 0 H TRP A 8 3.767 -1.833 0.012 1.00 0.00 H new ATOM 0 HA TRP A 8 4.615 -4.069 1.567 1.00 0.00 H new ATOM 0 HB2 TRP A 8 3.605 -5.322 -0.311 1.00 0.00 H new ATOM 0 HB3 TRP A 8 4.582 -4.415 -1.449 1.00 0.00 H new ATOM 0 HD1 TRP A 8 5.182 -7.205 -1.937 1.00 0.00 H new ATOM 0 HE1 TRP A 8 7.272 -8.506 -1.165 1.00 0.00 H new ATOM 0 HE3 TRP A 8 6.495 -4.264 2.056 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 9.143 -8.329 0.913 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 8.434 -4.939 3.412 1.00 0.00 H new ATOM 0 HH2 TRP A 8 9.743 -6.936 2.841 1.00 0.00 H new ATOM 162 N ARG A 9 6.559 -2.962 -0.791 1.00 0.00 N ATOM 163 CA ARG A 9 7.807 -2.259 -1.061 1.00 0.00 C ATOM 164 C ARG A 9 7.620 -0.744 -0.967 1.00 0.00 C ATOM 165 O ARG A 9 8.328 -0.075 -0.213 1.00 0.00 O ATOM 166 CB ARG A 9 8.351 -2.642 -2.440 1.00 0.00 C ATOM 167 CG ARG A 9 8.643 -4.126 -2.588 1.00 0.00 C ATOM 168 CD ARG A 9 9.679 -4.592 -1.578 1.00 0.00 C ATOM 169 NE ARG A 9 9.970 -6.019 -1.709 1.00 0.00 N ATOM 170 CZ ARG A 9 10.841 -6.670 -0.942 1.00 0.00 C ATOM 171 NH1 ARG A 9 11.509 -6.030 0.009 1.00 0.00 N ATOM 172 NH2 ARG A 9 11.045 -7.967 -1.128 1.00 0.00 N ATOM 0 H ARG A 9 6.205 -3.510 -1.575 1.00 0.00 H new ATOM 0 HA ARG A 9 8.530 -2.559 -0.302 1.00 0.00 H new ATOM 0 HB2 ARG A 9 7.630 -2.344 -3.201 1.00 0.00 H new ATOM 0 HB3 ARG A 9 9.265 -2.080 -2.630 1.00 0.00 H new ATOM 0 HG2 ARG A 9 7.722 -4.694 -2.455 1.00 0.00 H new ATOM 0 HG3 ARG A 9 9.000 -4.329 -3.598 1.00 0.00 H new ATOM 0 HD2 ARG A 9 10.598 -4.021 -1.712 1.00 0.00 H new ATOM 0 HD3 ARG A 9 9.320 -4.386 -0.570 1.00 0.00 H new ATOM 0 HE ARG A 9 9.477 -6.546 -2.430 1.00 0.00 H new ATOM 0 HH11 ARG A 9 11.357 -5.032 0.156 1.00 0.00 H new ATOM 0 HH12 ARG A 9 12.175 -6.536 0.593 1.00 0.00 H new ATOM 0 HH21 ARG A 9 10.535 -8.464 -1.858 1.00 0.00 H new ATOM 0 HH22 ARG A 9 11.712 -8.468 -0.541 1.00 0.00 H new ATOM 186 N PRO A 10 6.666 -0.172 -1.729 1.00 0.00 N ATOM 187 CA PRO A 10 6.410 1.272 -1.710 1.00 0.00 C ATOM 188 C PRO A 10 6.036 1.776 -0.321 1.00 0.00 C ATOM 189 O PRO A 10 6.852 2.384 0.372 1.00 0.00 O ATOM 190 CB PRO A 10 5.241 1.457 -2.689 1.00 0.00 C ATOM 191 CG PRO A 10 4.644 0.101 -2.853 1.00 0.00 C ATOM 192 CD PRO A 10 5.768 -0.875 -2.662 1.00 0.00 C ATOM 0 HA PRO A 10 7.297 1.841 -1.988 1.00 0.00 H new ATOM 0 HB2 PRO A 10 4.509 2.164 -2.298 1.00 0.00 H new ATOM 0 HB3 PRO A 10 5.587 1.852 -3.644 1.00 0.00 H new ATOM 0 HG2 PRO A 10 3.853 -0.068 -2.122 1.00 0.00 H new ATOM 0 HG3 PRO A 10 4.195 -0.010 -3.840 1.00 0.00 H new ATOM 0 HD2 PRO A 10 5.416 -1.820 -2.248 1.00 0.00 H new ATOM 0 HD3 PRO A 10 6.266 -1.106 -3.604 1.00 0.00 H new