USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 124 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 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -4.361 -6.587 10.791 1.00 1.00 N ATOM 2 CA GLU A 1 -5.195 -6.157 9.634 1.00 1.00 C ATOM 3 C GLU A 1 -4.994 -7.131 8.478 1.00 1.00 C ATOM 4 O GLU A 1 -3.873 -7.338 8.014 1.00 1.00 O ATOM 5 CB GLU A 1 -4.781 -4.747 9.209 1.00 1.00 C ATOM 6 CG GLU A 1 -5.704 -4.257 8.090 1.00 1.00 C ATOM 7 CD GLU A 1 -5.316 -2.841 7.680 1.00 1.00 C ATOM 8 OE1 GLU A 1 -4.580 -2.211 8.420 1.00 1.00 O ATOM 9 OE2 GLU A 1 -5.762 -2.407 6.630 1.00 1.00 O ATOM 0 H1 GLU A 1 -4.496 -5.925 11.581 1.00 1.00 H new ATOM 0 H2 GLU A 1 -4.645 -7.542 11.088 1.00 1.00 H new ATOM 0 H3 GLU A 1 -3.359 -6.595 10.513 1.00 1.00 H new ATOM 0 HA GLU A 1 -6.247 -6.151 9.917 1.00 1.00 H new ATOM 0 HB2 GLU A 1 -4.834 -4.069 10.061 1.00 1.00 H new ATOM 0 HB3 GLU A 1 -3.746 -4.748 8.866 1.00 1.00 H new ATOM 0 HG2 GLU A 1 -5.635 -4.925 7.232 1.00 1.00 H new ATOM 0 HG3 GLU A 1 -6.740 -4.276 8.427 1.00 1.00 H new ATOM 18 N LEU A 2 -6.090 -7.726 8.017 1.00 1.00 N ATOM 19 CA LEU A 2 -6.026 -8.678 6.914 1.00 1.00 C ATOM 20 C LEU A 2 -5.526 -7.993 5.645 1.00 1.00 C ATOM 21 O LEU A 2 -4.714 -8.550 4.906 1.00 1.00 O ATOM 22 CB LEU A 2 -7.411 -9.279 6.660 1.00 1.00 C ATOM 23 CG LEU A 2 -7.818 -10.188 7.832 1.00 1.00 C ATOM 24 CD1 LEU A 2 -9.304 -10.539 7.699 1.00 1.00 C ATOM 25 CD2 LEU A 2 -6.982 -11.483 7.835 1.00 1.00 C ATOM 0 H LEU A 2 -7.027 -7.567 8.387 1.00 1.00 H new ATOM 0 HA LEU A 2 -5.330 -9.472 7.184 1.00 1.00 H new ATOM 0 HB2 LEU A 2 -8.144 -8.482 6.537 1.00 1.00 H new ATOM 0 HB3 LEU A 2 -7.403 -9.851 5.732 1.00 1.00 H new ATOM 0 HG LEU A 2 -7.638 -9.659 8.768 1.00 1.00 H new ATOM 0 HD11 LEU A 2 -9.601 -11.184 8.526 1.00 1.00 H new ATOM 0 HD12 LEU A 2 -9.897 -9.625 7.720 1.00 1.00 H new ATOM 0 HD13 LEU A 2 -9.472 -11.059 6.756 1.00 1.00 H new ATOM 0 HD21 LEU A 2 -7.287 -12.111 8.672 1.00 1.00 H new ATOM 0 HD22 LEU A 2 -7.142 -12.021 6.901 1.00 1.00 H new ATOM 0 HD23 LEU A 2 -5.925 -11.234 7.934 1.00 1.00 H new ATOM 37 N TYR A 3 -6.018 -6.782 5.397 1.00 1.00 N ATOM 38 CA TYR A 3 -5.613 -6.031 4.214 1.00 1.00 C ATOM 39 C TYR A 3 -4.266 -5.351 4.443 1.00 1.00 C ATOM 40 O TYR A 3 -4.006 -4.813 5.519 1.00 1.00 O ATOM 41 CB TYR A 3 -6.668 -4.977 3.877 1.00 1.00 C ATOM 42 CG TYR A 3 -7.951 -5.662 3.473 1.00 1.00 C ATOM 43 CD1 TYR A 3 -8.885 -6.034 4.447 1.00 1.00 C ATOM 44 CD2 TYR A 3 -8.206 -5.925 2.122 1.00 1.00 C ATOM 45 CE1 TYR A 3 -10.074 -6.670 4.070 1.00 1.00 C ATOM 46 CE2 TYR A 3 -9.395 -6.561 1.744 1.00 1.00 C ATOM 47 CZ TYR A 3 -10.328 -6.934 2.717 1.00 1.00 C ATOM 48 OH TYR A 3 -11.500 -7.561 2.345 1.00 1.00 O ATOM 0 H TYR A 3 -6.692 -6.304 5.994 1.00 1.00 H new ATOM 0 HA TYR A 3 -5.517 -6.728 3.381 1.00 1.00 H new ATOM 0 HB2 TYR A 3 -6.843 -4.333 4.739 1.00 1.00 H new ATOM 0 HB3 TYR A 3 -6.314 -4.338 3.068 1.00 1.00 H new ATOM 0 HD1 TYR A 3 -8.688 -5.830 5.489 1.00 1.00 H new ATOM 0 HD2 TYR A 3 -7.485 -5.637 1.371 1.00 1.00 H new ATOM 0 HE1 TYR A 3 -10.795 -6.957 4.821 1.00 1.00 H new ATOM 0 HE2 TYR A 3 -9.591 -6.763 0.701 1.00 1.00 H new ATOM 0 HH TYR A 3 -11.519 -7.667 1.371 1.00 1.00 H new ATOM 58 N GLU A 4 -3.412 -5.381 3.424 1.00 1.00 N ATOM 59 CA GLU A 4 -2.091 -4.766 3.521 1.00 1.00 C ATOM 60 C GLU A 4 -2.162 -3.281 3.178 1.00 1.00 C ATOM 61 O GLU A 4 -2.620 -2.904 2.099 1.00 1.00 O ATOM 62 CB GLU A 4 -1.121 -5.463 2.565 1.00 1.00 C ATOM 63 CG GLU A 4 -0.868 -6.892 3.049 1.00 1.00 C ATOM 64 CD GLU A 4 0.028 -7.630 2.060 1.00 1.00 C ATOM 65 OE1 GLU A 4 0.429 -7.017 1.084 1.00 1.00 O ATOM 66 OE2 GLU A 4 0.299 -8.796 2.293 1.00 1.00 O ATOM 0 H GLU A 4 -3.609 -5.822 2.526 1.00 1.00 H new ATOM 0 HA GLU A 4 -1.736 -4.874 4.546 1.00 1.00 H new ATOM 0 HB2 GLU A 4 -1.534 -5.477 1.556 1.00 1.00 H new ATOM 0 HB3 GLU A 4 -0.182 -4.912 2.517 1.00 1.00 H new ATOM 0 HG2 GLU A 4 -0.399 -6.873 4.033 1.00 1.00 H new ATOM 0 HG3 GLU A 4 -1.815 -7.420 3.158 1.00 1.00 H new ATOM 73 N ASN A 5 -1.705 -2.443 4.105 1.00 1.00 N ATOM 74 CA ASN A 5 -1.714 -0.996 3.898 1.00 1.00 C ATOM 75 C ASN A 5 -0.416 -0.545 3.237 1.00 1.00 C ATOM 76 O ASN A 5 0.660 -0.649 3.828 1.00 1.00 O ATOM 77 CB ASN A 5 -1.878 -0.278 5.239 1.00 1.00 C ATOM 78 CG ASN A 5 -2.010 1.223 5.012 1.00 1.00 C ATOM 79 OD1 ASN A 5 -1.093 1.983 5.324 1.00 1.00 O ATOM 80 ND2 ASN A 5 -3.104 1.699 4.483 1.00 1.00 N ATOM 0 H ASN A 5 -1.325 -2.739 5.004 1.00 1.00 H new ATOM 0 HA ASN A 5 -2.551 -0.745 3.246 1.00 1.00 H new ATOM 0 HB2 ASN A 5 -2.760 -0.655 5.758 1.00 1.00 H new ATOM 0 HB3 ASN A 5 -1.020 -0.484 5.879 1.00 1.00 H new ATOM 0 HD21 ASN A 5 -3.201 2.702 4.327 1.00 1.00 H new ATOM 0 HD22 ASN A 5 -3.862 1.068 4.225 1.00 1.00 H new ATOM 87 N LYS A 6 -0.521 -0.050 2.008 1.00 1.00 N ATOM 88 CA LYS A 6 0.660 0.406 1.275 1.00 1.00 C ATOM 89 C LYS A 6 1.516 1.299 2.176 1.00 1.00 C ATOM 90 O LYS A 6 1.051 1.763 3.217 1.00 1.00 O ATOM 91 CB LYS A 6 0.241 1.193 0.001 1.00 1.00 C ATOM 92 CG LYS A 6 -1.263 1.019 -0.252 1.00 1.00 C ATOM 93 CD LYS A 6 -1.654 1.736 -1.547 1.00 1.00 C ATOM 94 CE LYS A 6 -3.173 1.910 -1.600 1.00 1.00 C ATOM 95 NZ LYS A 6 -3.554 2.550 -2.891 1.00 1.00 N ATOM 0 H LYS A 6 -1.401 0.046 1.501 1.00 1.00 H new ATOM 0 HA LYS A 6 1.240 -0.466 0.972 1.00 1.00 H new ATOM 0 HB2 LYS A 6 0.478 2.250 0.122 1.00 1.00 H new ATOM 0 HB3 LYS A 6 0.807 0.836 -0.860 1.00 1.00 H new ATOM 0 HG2 LYS A 6 -1.510 -0.040 -0.323 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -1.832 1.424 0.585 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -1.165 2.709 -1.598 1.00 1.00 H new ATOM 0 HD3 LYS A 6 -1.313 1.162 -2.409 1.00 1.00 H new ATOM 0 HE2 LYS A 6 -3.664 0.942 -1.503 1.00 1.00 H new ATOM 0 HE3 LYS A 6 -3.509 2.524 -0.764 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 -4.587 2.669 -2.928 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 -3.095 3.480 -2.966 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 -3.246 1.948 -3.681 1.00 1.00 H new ATOM 109 N PRO A 7 2.735 1.573 1.789 1.00 1.00 N ATOM 110 CA PRO A 7 3.637 2.452 2.567 1.00 1.00 C ATOM 111 C PRO A 7 3.448 3.896 2.118 1.00 1.00 C ATOM 112 O PRO A 7 2.387 4.484 2.329 1.00 1.00 O ATOM 113 CB PRO A 7 5.008 1.918 2.179 1.00 1.00 C ATOM 114 CG PRO A 7 4.853 1.614 0.726 1.00 1.00 C ATOM 115 CD PRO A 7 3.413 1.088 0.564 1.00 1.00 C ATOM 0 HA PRO A 7 3.469 2.449 3.644 1.00 1.00 H new ATOM 0 HB2 PRO A 7 5.792 2.654 2.356 1.00 1.00 H new ATOM 0 HB3 PRO A 7 5.271 1.028 2.751 1.00 1.00 H new ATOM 0 HG2 PRO A 7 5.015 2.505 0.120 1.00 1.00 H new ATOM 0 HG3 PRO A 7 5.581 0.870 0.401 1.00 1.00 H new ATOM 0 HD2 PRO A 7 2.941 1.477 -0.338 1.00 1.00 H new ATOM 0 HD3 PRO A 7 3.387 0.001 0.493 1.00 1.00 H new ATOM 123 N ARG A 8 4.456 4.447 1.450 1.00 1.00 N ATOM 124 CA ARG A 8 4.354 5.796 0.922 1.00 1.00 C ATOM 125 C ARG A 8 3.677 5.743 -0.436 1.00 1.00 C ATOM 126 O ARG A 8 2.468 5.542 -0.544 1.00 1.00 O ATOM 127 CB ARG A 8 5.740 6.435 0.787 1.00 1.00 C ATOM 128 CG ARG A 8 6.291 6.787 2.167 1.00 1.00 C ATOM 129 CD ARG A 8 7.677 7.411 2.009 1.00 1.00 C ATOM 130 NE ARG A 8 8.622 6.420 1.504 1.00 1.00 N ATOM 131 CZ ARG A 8 9.230 5.568 2.322 1.00 1.00 C ATOM 132 NH1 ARG A 8 8.991 5.606 3.604 1.00 1.00 N ATOM 133 NH2 ARG A 8 10.070 4.691 1.843 1.00 1.00 N ATOM 0 H ARG A 8 5.345 3.982 1.264 1.00 1.00 H new ATOM 0 HA ARG A 8 3.766 6.404 1.610 1.00 1.00 H new ATOM 0 HB2 ARG A 8 6.418 5.748 0.280 1.00 1.00 H new ATOM 0 HB3 ARG A 8 5.677 7.333 0.172 1.00 1.00 H new ATOM 0 HG2 ARG A 8 5.621 7.482 2.673 1.00 1.00 H new ATOM 0 HG3 ARG A 8 6.350 5.893 2.787 1.00 1.00 H new ATOM 0 HD2 ARG A 8 7.627 8.258 1.325 1.00 1.00 H new ATOM 0 HD3 ARG A 8 8.022 7.797 2.968 1.00 1.00 H new ATOM 0 HE ARG A 8 8.819 6.381 0.504 1.00 1.00 H new ATOM 0 HH11 ARG A 8 8.336 6.291 3.981 1.00 1.00 H new ATOM 0 HH12 ARG A 8 9.459 4.951 4.230 1.00 1.00 H new ATOM 0 HH21 ARG A 8 10.259 4.660 0.841 1.00 1.00 H new ATOM 0 HH22 ARG A 8 10.537 4.037 2.471 1.00 1.00 H new ATOM 147 N ARG A 9 4.494 5.889 -1.471 1.00 1.00 N ATOM 148 CA ARG A 9 4.025 5.822 -2.843 1.00 1.00 C ATOM 149 C ARG A 9 4.259 4.398 -3.352 1.00 1.00 C ATOM 150 O ARG A 9 5.412 3.975 -3.463 1.00 1.00 O ATOM 151 CB ARG A 9 4.818 6.822 -3.689 1.00 1.00 C ATOM 152 CG ARG A 9 4.504 8.257 -3.222 1.00 1.00 C ATOM 153 CD ARG A 9 5.679 9.191 -3.536 1.00 1.00 C ATOM 154 NE ARG A 9 5.847 9.329 -4.984 1.00 1.00 N ATOM 155 CZ ARG A 9 6.712 8.578 -5.669 1.00 1.00 C ATOM 156 NH1 ARG A 9 7.438 7.681 -5.057 1.00 1.00 N ATOM 157 NH2 ARG A 9 6.831 8.738 -6.958 1.00 1.00 N ATOM 0 H ARG A 9 5.496 6.056 -1.381 1.00 1.00 H new ATOM 0 HA ARG A 9 2.965 6.069 -2.907 1.00 1.00 H new ATOM 0 HB2 ARG A 9 5.886 6.625 -3.598 1.00 1.00 H new ATOM 0 HB3 ARG A 9 4.561 6.707 -4.742 1.00 1.00 H new ATOM 0 HG2 ARG A 9 3.602 8.618 -3.717 1.00 1.00 H new ATOM 0 HG3 ARG A 9 4.304 8.262 -2.151 1.00 1.00 H new ATOM 0 HD2 ARG A 9 5.504 10.169 -3.089 1.00 1.00 H new ATOM 0 HD3 ARG A 9 6.594 8.797 -3.093 1.00 1.00 H new ATOM 0 HE ARG A 9 5.287 10.019 -5.484 1.00 1.00 H new ATOM 0 HH11 ARG A 9 7.346 7.551 -4.050 1.00 1.00 H new ATOM 0 HH12 ARG A 9 8.097 7.110 -5.587 1.00 1.00 H new ATOM 0 HH21 ARG A 9 6.264 9.436 -7.440 1.00 1.00 H new ATOM 0 HH22 ARG A 9 7.491 8.166 -7.484 1.00 1.00 H new ATOM 171 N PRO A 10 3.232 3.625 -3.625 1.00 1.00 N ATOM 172 CA PRO A 10 3.420 2.219 -4.074 1.00 1.00 C ATOM 173 C PRO A 10 3.873 2.138 -5.532 1.00 1.00 C ATOM 174 O PRO A 10 3.920 1.057 -6.115 1.00 1.00 O ATOM 175 CB PRO A 10 2.036 1.593 -3.876 1.00 1.00 C ATOM 176 CG PRO A 10 1.079 2.725 -4.061 1.00 1.00 C ATOM 177 CD PRO A 10 1.797 3.981 -3.550 1.00 1.00 C ATOM 0 HA PRO A 10 4.202 1.704 -3.517 1.00 1.00 H new ATOM 0 HB2 PRO A 10 1.854 0.798 -4.599 1.00 1.00 H new ATOM 0 HB3 PRO A 10 1.939 1.151 -2.885 1.00 1.00 H new ATOM 0 HG2 PRO A 10 0.803 2.834 -5.110 1.00 1.00 H new ATOM 0 HG3 PRO A 10 0.158 2.550 -3.506 1.00 1.00 H new ATOM 0 HD2 PRO A 10 1.568 4.851 -4.166 1.00 1.00 H new ATOM 0 HD3 PRO A 10 1.499 4.225 -2.530 1.00 1.00 H new ATOM 185 N TYR A 11 4.199 3.294 -6.107 1.00 1.00 N ATOM 186 CA TYR A 11 4.645 3.364 -7.498 1.00 1.00 C ATOM 187 C TYR A 11 3.549 2.881 -8.444 1.00 1.00 C ATOM 188 O TYR A 11 3.791 2.677 -9.634 1.00 1.00 O ATOM 189 CB TYR A 11 5.910 2.521 -7.698 1.00 1.00 C ATOM 190 CG TYR A 11 6.957 2.935 -6.693 1.00 1.00 C ATOM 191 CD1 TYR A 11 7.748 4.065 -6.928 1.00 1.00 C ATOM 192 CD2 TYR A 11 7.136 2.188 -5.523 1.00 1.00 C ATOM 193 CE1 TYR A 11 8.719 4.448 -5.996 1.00 1.00 C ATOM 194 CE2 TYR A 11 8.106 2.570 -4.589 1.00 1.00 C ATOM 195 CZ TYR A 11 8.898 3.699 -4.826 1.00 1.00 C ATOM 196 OH TYR A 11 9.855 4.076 -3.905 1.00 1.00 O ATOM 0 H TYR A 11 4.163 4.196 -5.631 1.00 1.00 H new ATOM 0 HA TYR A 11 4.871 4.406 -7.727 1.00 1.00 H new ATOM 0 HB2 TYR A 11 5.677 1.463 -7.580 1.00 1.00 H new ATOM 0 HB3 TYR A 11 6.291 2.653 -8.711 1.00 1.00 H new ATOM 0 HD1 TYR A 11 7.609 4.642 -7.830 1.00 1.00 H new ATOM 0 HD2 TYR A 11 6.525 1.316 -5.341 1.00 1.00 H new ATOM 0 HE1 TYR A 11 9.330 5.320 -6.179 1.00 1.00 H new ATOM 0 HE2 TYR A 11 8.243 1.994 -3.686 1.00 1.00 H new ATOM 0 HH TYR A 11 9.848 3.450 -3.151 1.00 1.00 H new ATOM 206 N ILE A 12 2.339 2.708 -7.911 1.00 1.00 N ATOM 207 CA ILE A 12 1.196 2.259 -8.713 1.00 1.00 C ATOM 208 C ILE A 12 0.138 3.357 -8.781 1.00 1.00 C ATOM 209 O ILE A 12 -0.268 3.905 -7.755 1.00 1.00 O ATOM 210 CB ILE A 12 0.584 0.998 -8.097 1.00 1.00 C ATOM 211 CG1 ILE A 12 1.595 -0.148 -8.169 1.00 1.00 C ATOM 212 CG2 ILE A 12 -0.679 0.609 -8.869 1.00 1.00 C ATOM 213 CD1 ILE A 12 1.113 -1.311 -7.298 1.00 1.00 C ATOM 0 H ILE A 12 2.123 2.871 -6.928 1.00 1.00 H new ATOM 0 HA ILE A 12 1.545 2.034 -9.721 1.00 1.00 H new ATOM 0 HB ILE A 12 0.327 1.194 -7.056 1.00 1.00 H new ATOM 0 HG12 ILE A 12 1.714 -0.478 -9.201 1.00 1.00 H new ATOM 0 HG13 ILE A 12 2.573 0.194 -7.829 1.00 1.00 H new ATOM 0 HG21 ILE A 12 -1.113 -0.289 -8.429 1.00 1.00 H new ATOM 0 HG22 ILE A 12 -1.402 1.423 -8.818 1.00 1.00 H new ATOM 0 HG23 ILE A 12 -0.423 0.415 -9.911 1.00 1.00 H new ATOM 0 HD11 ILE A 12 1.834 -2.127 -7.350 1.00 1.00 H new ATOM 0 HD12 ILE A 12 1.017 -0.977 -6.265 1.00 1.00 H new ATOM 0 HD13 ILE A 12 0.145 -1.659 -7.658 1.00 1.00 H new ATOM 225 N LEU A 13 -0.301 3.676 -9.994 1.00 1.00 N ATOM 226 CA LEU A 13 -1.310 4.714 -10.182 1.00 1.00 C ATOM 227 C LEU A 13 -1.975 4.567 -11.548 1.00 1.00 C ATOM 228 O LEU A 13 -3.190 4.657 -11.606 1.00 1.00 O ATOM 229 CB LEU A 13 -0.653 6.097 -10.067 1.00 1.00 C ATOM 230 CG LEU A 13 -1.690 7.212 -10.272 1.00 1.00 C ATOM 231 CD1 LEU A 13 -2.822 7.087 -9.239 1.00 1.00 C ATOM 232 CD2 LEU A 13 -0.995 8.568 -10.116 1.00 1.00 C ATOM 233 OXT LEU A 13 -1.258 4.366 -12.514 1.00 1.00 O ATOM 0 H LEU A 13 0.022 3.235 -10.855 1.00 1.00 H new ATOM 0 HA LEU A 13 -2.073 4.610 -9.410 1.00 1.00 H new ATOM 0 HB2 LEU A 13 -0.187 6.203 -9.087 1.00 1.00 H new ATOM 0 HB3 LEU A 13 0.140 6.191 -10.809 1.00 1.00 H new ATOM 0 HG LEU A 13 -2.121 7.126 -11.269 1.00 1.00 H new ATOM 0 HD11 LEU A 13 -3.549 7.884 -9.397 1.00 1.00 H new ATOM 0 HD12 LEU A 13 -3.313 6.120 -9.352 1.00 1.00 H new ATOM 0 HD13 LEU A 13 -2.408 7.168 -8.234 1.00 1.00 H new ATOM 0 HD21 LEU A 13 -1.721 9.368 -10.259 1.00 1.00 H new ATOM 0 HD22 LEU A 13 -0.565 8.644 -9.117 1.00 1.00 H new ATOM 0 HD23 LEU A 13 -0.204 8.659 -10.860 1.00 1.00 H new TER 245 LEU A 13