USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=5 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+ -168:sc= -0.107 (180deg=-0.348) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN :FLIP amide:sc=-0.00268 F(o=-1.3!,f=-0.0027) USER MOD Single : A 6 LYS NZ :NH3+ 145:sc= -0.19 (180deg=-1.27!) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -2.432 -8.970 8.980 1.00 1.00 N ATOM 2 CA GLU A 1 -1.429 -9.190 7.901 1.00 1.00 C ATOM 3 C GLU A 1 -1.902 -8.506 6.625 1.00 1.00 C ATOM 4 O GLU A 1 -1.112 -8.239 5.719 1.00 1.00 O ATOM 5 CB GLU A 1 -1.263 -10.695 7.665 1.00 1.00 C ATOM 6 CG GLU A 1 -0.170 -10.935 6.622 1.00 1.00 C ATOM 7 CD GLU A 1 0.052 -12.432 6.437 1.00 1.00 C ATOM 8 OE1 GLU A 1 -0.417 -13.189 7.272 1.00 1.00 O ATOM 9 OE2 GLU A 1 0.687 -12.801 5.464 1.00 1.00 O ATOM 0 H1 GLU A 1 -2.026 -9.254 9.894 1.00 1.00 H new ATOM 0 H2 GLU A 1 -2.690 -7.963 9.014 1.00 1.00 H new ATOM 0 H3 GLU A 1 -3.281 -9.539 8.786 1.00 1.00 H new ATOM 0 HA GLU A 1 -0.468 -8.767 8.194 1.00 1.00 H new ATOM 0 HB2 GLU A 1 -1.004 -11.193 8.599 1.00 1.00 H new ATOM 0 HB3 GLU A 1 -2.205 -11.126 7.325 1.00 1.00 H new ATOM 0 HG2 GLU A 1 -0.455 -10.481 5.673 1.00 1.00 H new ATOM 0 HG3 GLU A 1 0.757 -10.457 6.938 1.00 1.00 H new ATOM 18 N LEU A 2 -3.197 -8.225 6.561 1.00 1.00 N ATOM 19 CA LEU A 2 -3.772 -7.573 5.391 1.00 1.00 C ATOM 20 C LEU A 2 -3.420 -6.088 5.383 1.00 1.00 C ATOM 21 O LEU A 2 -3.398 -5.440 6.429 1.00 1.00 O ATOM 22 CB LEU A 2 -5.291 -7.741 5.412 1.00 1.00 C ATOM 23 CG LEU A 2 -5.641 -9.229 5.525 1.00 1.00 C ATOM 24 CD1 LEU A 2 -7.161 -9.380 5.649 1.00 1.00 C ATOM 25 CD2 LEU A 2 -5.149 -9.985 4.279 1.00 1.00 C ATOM 0 H LEU A 2 -3.866 -8.437 7.301 1.00 1.00 H new ATOM 0 HA LEU A 2 -3.363 -8.034 4.492 1.00 1.00 H new ATOM 0 HB2 LEU A 2 -5.716 -7.192 6.252 1.00 1.00 H new ATOM 0 HB3 LEU A 2 -5.726 -7.322 4.505 1.00 1.00 H new ATOM 0 HG LEU A 2 -5.154 -9.647 6.406 1.00 1.00 H new ATOM 0 HD11 LEU A 2 -7.416 -10.437 5.730 1.00 1.00 H new ATOM 0 HD12 LEU A 2 -7.508 -8.854 6.539 1.00 1.00 H new ATOM 0 HD13 LEU A 2 -7.642 -8.957 4.767 1.00 1.00 H new ATOM 0 HD21 LEU A 2 -5.403 -11.041 4.370 1.00 1.00 H new ATOM 0 HD22 LEU A 2 -5.627 -9.572 3.391 1.00 1.00 H new ATOM 0 HD23 LEU A 2 -4.068 -9.878 4.192 1.00 1.00 H new ATOM 37 N TYR A 3 -3.143 -5.555 4.195 1.00 1.00 N ATOM 38 CA TYR A 3 -2.792 -4.146 4.065 1.00 1.00 C ATOM 39 C TYR A 3 -4.046 -3.276 4.068 1.00 1.00 C ATOM 40 O TYR A 3 -4.634 -3.017 3.018 1.00 1.00 O ATOM 41 CB TYR A 3 -2.020 -3.918 2.764 1.00 1.00 C ATOM 42 CG TYR A 3 -0.723 -4.690 2.803 1.00 1.00 C ATOM 43 CD1 TYR A 3 -0.677 -6.006 2.329 1.00 1.00 C ATOM 44 CD2 TYR A 3 0.435 -4.088 3.313 1.00 1.00 C ATOM 45 CE1 TYR A 3 0.527 -6.720 2.363 1.00 1.00 C ATOM 46 CE2 TYR A 3 1.638 -4.803 3.348 1.00 1.00 C ATOM 47 CZ TYR A 3 1.684 -6.120 2.872 1.00 1.00 C ATOM 48 OH TYR A 3 2.870 -6.823 2.906 1.00 1.00 O ATOM 0 H TYR A 3 -3.155 -6.074 3.317 1.00 1.00 H new ATOM 0 HA TYR A 3 -2.168 -3.869 4.915 1.00 1.00 H new ATOM 0 HB2 TYR A 3 -2.620 -4.238 1.912 1.00 1.00 H new ATOM 0 HB3 TYR A 3 -1.818 -2.855 2.630 1.00 1.00 H new ATOM 0 HD1 TYR A 3 -1.570 -6.471 1.937 1.00 1.00 H new ATOM 0 HD2 TYR A 3 0.399 -3.073 3.679 1.00 1.00 H new ATOM 0 HE1 TYR A 3 0.563 -7.735 1.996 1.00 1.00 H new ATOM 0 HE2 TYR A 3 2.530 -4.340 3.742 1.00 1.00 H new ATOM 0 HH TYR A 3 3.574 -6.259 3.288 1.00 1.00 H new ATOM 58 N GLU A 4 -4.448 -2.825 5.251 1.00 1.00 N ATOM 59 CA GLU A 4 -5.631 -1.980 5.370 1.00 1.00 C ATOM 60 C GLU A 4 -5.388 -0.629 4.705 1.00 1.00 C ATOM 61 O GLU A 4 -6.271 -0.084 4.042 1.00 1.00 O ATOM 62 CB GLU A 4 -5.980 -1.772 6.845 1.00 1.00 C ATOM 63 CG GLU A 4 -6.447 -3.096 7.451 1.00 1.00 C ATOM 64 CD GLU A 4 -6.732 -2.918 8.938 1.00 1.00 C ATOM 65 OE1 GLU A 4 -6.561 -1.814 9.426 1.00 1.00 O ATOM 66 OE2 GLU A 4 -7.116 -3.890 9.568 1.00 1.00 O ATOM 0 H GLU A 4 -3.978 -3.028 6.133 1.00 1.00 H new ATOM 0 HA GLU A 4 -6.463 -2.476 4.870 1.00 1.00 H new ATOM 0 HB2 GLU A 4 -5.110 -1.399 7.386 1.00 1.00 H new ATOM 0 HB3 GLU A 4 -6.763 -1.020 6.942 1.00 1.00 H new ATOM 0 HG2 GLU A 4 -7.345 -3.443 6.939 1.00 1.00 H new ATOM 0 HG3 GLU A 4 -5.683 -3.860 7.308 1.00 1.00 H new ATOM 73 N ASN A 5 -4.180 -0.095 4.888 1.00 1.00 N ATOM 74 CA ASN A 5 -3.807 1.197 4.303 1.00 1.00 C ATOM 75 C ASN A 5 -2.641 1.020 3.339 1.00 1.00 C ATOM 76 O ASN A 5 -2.257 -0.104 3.014 1.00 1.00 O ATOM 77 CB ASN A 5 -3.407 2.171 5.414 1.00 1.00 C ATOM 78 CG ASN A 5 -4.613 2.496 6.292 1.00 1.00 C ATOM 79 OD1 ASN A 5 -5.820 2.315 5.828 1.00 1.00 O flip ATOM 80 ND2 ASN A 5 -4.450 2.926 7.434 1.00 1.00 N flip ATOM 0 H ASN A 5 -3.442 -0.536 5.437 1.00 1.00 H new ATOM 0 HA ASN A 5 -4.662 1.597 3.758 1.00 1.00 H new ATOM 0 HB2 ASN A 5 -2.613 1.735 6.021 1.00 1.00 H new ATOM 0 HB3 ASN A 5 -3.008 3.087 4.978 1.00 1.00 H new ATOM 0 HD21 ASN A 5 -3.507 3.067 7.796 1.00 1.00 H new ATOM 0 HD22 ASN A 5 -5.258 3.141 8.018 1.00 1.00 H new ATOM 87 N LYS A 6 -2.075 2.135 2.887 1.00 1.00 N ATOM 88 CA LYS A 6 -0.947 2.081 1.962 1.00 1.00 C ATOM 89 C LYS A 6 0.311 1.628 2.700 1.00 1.00 C ATOM 90 O LYS A 6 0.440 1.865 3.901 1.00 1.00 O ATOM 91 CB LYS A 6 -0.694 3.468 1.342 1.00 1.00 C ATOM 92 CG LYS A 6 -2.025 4.199 1.125 1.00 1.00 C ATOM 93 CD LYS A 6 -2.944 3.351 0.241 1.00 1.00 C ATOM 94 CE LYS A 6 -4.199 4.155 -0.102 1.00 1.00 C ATOM 95 NZ LYS A 6 -3.806 5.451 -0.723 1.00 1.00 N ATOM 0 H LYS A 6 -2.374 3.076 3.142 1.00 1.00 H new ATOM 0 HA LYS A 6 -1.186 1.371 1.170 1.00 1.00 H new ATOM 0 HB2 LYS A 6 -0.050 4.055 1.996 1.00 1.00 H new ATOM 0 HB3 LYS A 6 -0.170 3.360 0.392 1.00 1.00 H new ATOM 0 HG2 LYS A 6 -2.505 4.392 2.084 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -1.847 5.167 0.657 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -2.423 3.061 -0.672 1.00 1.00 H new ATOM 0 HD3 LYS A 6 -3.218 2.431 0.758 1.00 1.00 H new ATOM 0 HE2 LYS A 6 -4.831 3.589 -0.786 1.00 1.00 H new ATOM 0 HE3 LYS A 6 -4.786 4.335 0.799 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 -4.503 5.714 -1.449 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 -3.772 6.190 0.008 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 -2.868 5.355 -1.162 1.00 1.00 H new ATOM 109 N PRO A 7 1.255 1.023 2.021 1.00 1.00 N ATOM 110 CA PRO A 7 2.522 0.591 2.653 1.00 1.00 C ATOM 111 C PRO A 7 3.511 1.746 2.598 1.00 1.00 C ATOM 112 O PRO A 7 3.208 2.844 3.067 1.00 1.00 O ATOM 113 CB PRO A 7 2.942 -0.563 1.753 1.00 1.00 C ATOM 114 CG PRO A 7 2.594 -0.058 0.401 1.00 1.00 C ATOM 115 CD PRO A 7 1.253 0.675 0.579 1.00 1.00 C ATOM 0 HA PRO A 7 2.452 0.300 3.701 1.00 1.00 H new ATOM 0 HB2 PRO A 7 4.006 -0.782 1.843 1.00 1.00 H new ATOM 0 HB3 PRO A 7 2.406 -1.481 1.994 1.00 1.00 H new ATOM 0 HG2 PRO A 7 3.363 0.614 0.021 1.00 1.00 H new ATOM 0 HG3 PRO A 7 2.504 -0.876 -0.314 1.00 1.00 H new ATOM 0 HD2 PRO A 7 1.191 1.562 -0.051 1.00 1.00 H new ATOM 0 HD3 PRO A 7 0.407 0.039 0.318 1.00 1.00 H new ATOM 123 N ARG A 8 4.665 1.532 1.978 1.00 1.00 N ATOM 124 CA ARG A 8 5.633 2.606 1.827 1.00 1.00 C ATOM 125 C ARG A 8 5.268 3.414 0.592 1.00 1.00 C ATOM 126 O ARG A 8 4.489 4.365 0.664 1.00 1.00 O ATOM 127 CB ARG A 8 7.053 2.041 1.716 1.00 1.00 C ATOM 128 CG ARG A 8 8.061 3.189 1.640 1.00 1.00 C ATOM 129 CD ARG A 8 9.473 2.616 1.505 1.00 1.00 C ATOM 130 NE ARG A 8 9.854 1.918 2.729 1.00 1.00 N ATOM 131 CZ ARG A 8 11.023 1.298 2.831 1.00 1.00 C ATOM 132 NH1 ARG A 8 11.852 1.296 1.824 1.00 1.00 N ATOM 133 NH2 ARG A 8 11.343 0.689 3.940 1.00 1.00 N ATOM 0 H ARG A 8 4.949 0.638 1.578 1.00 1.00 H new ATOM 0 HA ARG A 8 5.610 3.253 2.704 1.00 1.00 H new ATOM 0 HB2 ARG A 8 7.271 1.409 2.577 1.00 1.00 H new ATOM 0 HB3 ARG A 8 7.136 1.412 0.830 1.00 1.00 H new ATOM 0 HG2 ARG A 8 7.834 3.831 0.789 1.00 1.00 H new ATOM 0 HG3 ARG A 8 7.992 3.808 2.534 1.00 1.00 H new ATOM 0 HD2 ARG A 8 9.515 1.930 0.659 1.00 1.00 H new ATOM 0 HD3 ARG A 8 10.181 3.419 1.300 1.00 1.00 H new ATOM 0 HE ARG A 8 9.210 1.907 3.520 1.00 1.00 H new ATOM 0 HH11 ARG A 8 11.602 1.771 0.957 1.00 1.00 H new ATOM 0 HH12 ARG A 8 12.750 0.819 1.904 1.00 1.00 H new ATOM 0 HH21 ARG A 8 10.695 0.690 4.728 1.00 1.00 H new ATOM 0 HH22 ARG A 8 12.241 0.212 4.019 1.00 1.00 H new ATOM 147 N ARG A 9 5.798 2.993 -0.554 1.00 1.00 N ATOM 148 CA ARG A 9 5.492 3.636 -1.822 1.00 1.00 C ATOM 149 C ARG A 9 4.380 2.827 -2.503 1.00 1.00 C ATOM 150 O ARG A 9 4.629 1.700 -2.932 1.00 1.00 O ATOM 151 CB ARG A 9 6.743 3.655 -2.716 1.00 1.00 C ATOM 152 CG ARG A 9 7.677 4.812 -2.306 1.00 1.00 C ATOM 153 CD ARG A 9 7.274 6.101 -3.031 1.00 1.00 C ATOM 154 NE ARG A 9 8.152 7.197 -2.636 1.00 1.00 N ATOM 155 CZ ARG A 9 7.967 7.846 -1.491 1.00 1.00 C ATOM 156 NH1 ARG A 9 6.988 7.505 -0.699 1.00 1.00 N ATOM 157 NH2 ARG A 9 8.765 8.822 -1.158 1.00 1.00 N ATOM 0 H ARG A 9 6.443 2.206 -0.627 1.00 1.00 H new ATOM 0 HA ARG A 9 5.170 4.664 -1.657 1.00 1.00 H new ATOM 0 HB2 ARG A 9 7.272 2.705 -2.633 1.00 1.00 H new ATOM 0 HB3 ARG A 9 6.450 3.767 -3.760 1.00 1.00 H new ATOM 0 HG2 ARG A 9 7.629 4.963 -1.228 1.00 1.00 H new ATOM 0 HG3 ARG A 9 8.709 4.558 -2.547 1.00 1.00 H new ATOM 0 HD2 ARG A 9 7.328 5.952 -4.109 1.00 1.00 H new ATOM 0 HD3 ARG A 9 6.240 6.351 -2.795 1.00 1.00 H new ATOM 0 HE ARG A 9 8.921 7.470 -3.249 1.00 1.00 H new ATOM 0 HH11 ARG A 9 6.365 6.740 -0.959 1.00 1.00 H new ATOM 0 HH12 ARG A 9 6.846 8.003 0.180 1.00 1.00 H new ATOM 0 HH21 ARG A 9 9.531 9.088 -1.776 1.00 1.00 H new ATOM 0 HH22 ARG A 9 8.623 9.320 -0.279 1.00 1.00 H new ATOM 171 N PRO A 10 3.167 3.327 -2.588 1.00 1.00 N ATOM 172 CA PRO A 10 2.057 2.551 -3.204 1.00 1.00 C ATOM 173 C PRO A 10 2.180 2.491 -4.726 1.00 1.00 C ATOM 174 O PRO A 10 2.928 3.262 -5.327 1.00 1.00 O ATOM 175 CB PRO A 10 0.797 3.301 -2.756 1.00 1.00 C ATOM 176 CG PRO A 10 1.239 4.718 -2.587 1.00 1.00 C ATOM 177 CD PRO A 10 2.709 4.662 -2.142 1.00 1.00 C ATOM 0 HA PRO A 10 2.052 1.506 -2.892 1.00 1.00 H new ATOM 0 HB2 PRO A 10 0.003 3.220 -3.498 1.00 1.00 H new ATOM 0 HB3 PRO A 10 0.405 2.895 -1.824 1.00 1.00 H new ATOM 0 HG2 PRO A 10 1.136 5.271 -3.521 1.00 1.00 H new ATOM 0 HG3 PRO A 10 0.627 5.230 -1.844 1.00 1.00 H new ATOM 0 HD2 PRO A 10 3.295 5.459 -2.600 1.00 1.00 H new ATOM 0 HD3 PRO A 10 2.804 4.776 -1.062 1.00 1.00 H new ATOM 185 N TYR A 11 1.451 1.567 -5.341 1.00 1.00 N ATOM 186 CA TYR A 11 1.502 1.418 -6.790 1.00 1.00 C ATOM 187 C TYR A 11 0.949 2.666 -7.470 1.00 1.00 C ATOM 188 O TYR A 11 -0.103 3.180 -7.090 1.00 1.00 O ATOM 189 CB TYR A 11 0.681 0.201 -7.219 1.00 1.00 C ATOM 190 CG TYR A 11 1.238 -1.041 -6.563 1.00 1.00 C ATOM 191 CD1 TYR A 11 2.362 -1.678 -7.104 1.00 1.00 C ATOM 192 CD2 TYR A 11 0.628 -1.556 -5.413 1.00 1.00 C ATOM 193 CE1 TYR A 11 2.874 -2.831 -6.496 1.00 1.00 C ATOM 194 CE2 TYR A 11 1.141 -2.707 -4.804 1.00 1.00 C ATOM 195 CZ TYR A 11 2.263 -3.345 -5.345 1.00 1.00 C ATOM 196 OH TYR A 11 2.768 -4.480 -4.744 1.00 1.00 O ATOM 0 H TYR A 11 0.825 0.917 -4.866 1.00 1.00 H new ATOM 0 HA TYR A 11 2.541 1.279 -7.088 1.00 1.00 H new ATOM 0 HB2 TYR A 11 -0.363 0.336 -6.938 1.00 1.00 H new ATOM 0 HB3 TYR A 11 0.708 0.095 -8.304 1.00 1.00 H new ATOM 0 HD1 TYR A 11 2.834 -1.280 -7.990 1.00 1.00 H new ATOM 0 HD2 TYR A 11 -0.239 -1.065 -4.996 1.00 1.00 H new ATOM 0 HE1 TYR A 11 3.739 -3.324 -6.914 1.00 1.00 H new ATOM 0 HE2 TYR A 11 0.671 -3.103 -3.916 1.00 1.00 H new ATOM 0 HH TYR A 11 2.228 -4.701 -3.957 1.00 1.00 H new ATOM 206 N ILE A 12 1.672 3.145 -8.479 1.00 1.00 N ATOM 207 CA ILE A 12 1.263 4.336 -9.224 1.00 1.00 C ATOM 208 C ILE A 12 1.510 4.124 -10.712 1.00 1.00 C ATOM 209 O ILE A 12 2.587 3.686 -11.114 1.00 1.00 O ATOM 210 CB ILE A 12 2.056 5.553 -8.732 1.00 1.00 C ATOM 211 CG1 ILE A 12 1.550 6.831 -9.420 1.00 1.00 C ATOM 212 CG2 ILE A 12 3.540 5.357 -9.060 1.00 1.00 C ATOM 213 CD1 ILE A 12 0.089 7.108 -9.036 1.00 1.00 C ATOM 0 H ILE A 12 2.545 2.727 -8.801 1.00 1.00 H new ATOM 0 HA ILE A 12 0.200 4.513 -9.061 1.00 1.00 H new ATOM 0 HB ILE A 12 1.922 5.652 -7.655 1.00 1.00 H new ATOM 0 HG12 ILE A 12 2.174 7.677 -9.132 1.00 1.00 H new ATOM 0 HG13 ILE A 12 1.634 6.726 -10.502 1.00 1.00 H new ATOM 0 HG21 ILE A 12 4.107 6.220 -8.712 1.00 1.00 H new ATOM 0 HG22 ILE A 12 3.907 4.458 -8.564 1.00 1.00 H new ATOM 0 HG23 ILE A 12 3.664 5.253 -10.138 1.00 1.00 H new ATOM 0 HD11 ILE A 12 -0.252 8.017 -9.533 1.00 1.00 H new ATOM 0 HD12 ILE A 12 -0.534 6.269 -9.346 1.00 1.00 H new ATOM 0 HD13 ILE A 12 0.014 7.235 -7.956 1.00 1.00 H new ATOM 225 N LEU A 13 0.505 4.432 -11.527 1.00 1.00 N ATOM 226 CA LEU A 13 0.628 4.266 -12.972 1.00 1.00 C ATOM 227 C LEU A 13 -0.309 5.222 -13.707 1.00 1.00 C ATOM 228 O LEU A 13 -0.898 6.063 -13.051 1.00 1.00 O ATOM 229 CB LEU A 13 0.330 2.806 -13.379 1.00 1.00 C ATOM 230 CG LEU A 13 -0.859 2.214 -12.583 1.00 1.00 C ATOM 231 CD1 LEU A 13 -0.462 1.894 -11.123 1.00 1.00 C ATOM 232 CD2 LEU A 13 -2.049 3.186 -12.602 1.00 1.00 C ATOM 233 OXT LEU A 13 -0.420 5.098 -14.917 1.00 1.00 O ATOM 0 H LEU A 13 -0.396 4.795 -11.215 1.00 1.00 H new ATOM 0 HA LEU A 13 1.654 4.503 -13.254 1.00 1.00 H new ATOM 0 HB2 LEU A 13 0.109 2.765 -14.446 1.00 1.00 H new ATOM 0 HB3 LEU A 13 1.217 2.195 -13.214 1.00 1.00 H new ATOM 0 HG LEU A 13 -1.148 1.280 -13.066 1.00 1.00 H new ATOM 0 HD11 LEU A 13 -1.321 1.480 -10.595 1.00 1.00 H new ATOM 0 HD12 LEU A 13 0.351 1.168 -11.118 1.00 1.00 H new ATOM 0 HD13 LEU A 13 -0.136 2.808 -10.626 1.00 1.00 H new ATOM 0 HD21 LEU A 13 -2.878 2.757 -12.039 1.00 1.00 H new ATOM 0 HD22 LEU A 13 -1.753 4.132 -12.149 1.00 1.00 H new ATOM 0 HD23 LEU A 13 -2.361 3.359 -13.632 1.00 1.00 H new TER 245 LEU A 13