USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=3 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+ 163:sc= -0.106 (180deg=-0.713) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= 0 K(o=0,f=-1.9!) 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 -3.491 -5.211 8.493 1.00 1.00 N ATOM 2 CA GLU A 1 -2.343 -4.552 7.809 1.00 1.00 C ATOM 3 C GLU A 1 -1.956 -3.283 8.564 1.00 1.00 C ATOM 4 O GLU A 1 -2.306 -2.175 8.154 1.00 1.00 O ATOM 5 CB GLU A 1 -2.739 -4.209 6.368 1.00 1.00 C ATOM 6 CG GLU A 1 -4.161 -3.640 6.336 1.00 1.00 C ATOM 7 CD GLU A 1 -4.501 -3.181 4.923 1.00 1.00 C ATOM 8 OE1 GLU A 1 -3.611 -3.194 4.090 1.00 1.00 O ATOM 9 OE2 GLU A 1 -5.648 -2.840 4.690 1.00 1.00 O ATOM 0 H1 GLU A 1 -3.936 -5.893 7.846 1.00 1.00 H new ATOM 0 H2 GLU A 1 -3.151 -5.709 9.340 1.00 1.00 H new ATOM 0 H3 GLU A 1 -4.189 -4.492 8.771 1.00 1.00 H new ATOM 0 HA GLU A 1 -1.488 -5.228 7.794 1.00 1.00 H new ATOM 0 HB2 GLU A 1 -2.039 -3.484 5.953 1.00 1.00 H new ATOM 0 HB3 GLU A 1 -2.681 -5.101 5.744 1.00 1.00 H new ATOM 0 HG2 GLU A 1 -4.873 -4.397 6.664 1.00 1.00 H new ATOM 0 HG3 GLU A 1 -4.244 -2.803 7.030 1.00 1.00 H new ATOM 18 N LEU A 2 -1.227 -3.445 9.662 1.00 1.00 N ATOM 19 CA LEU A 2 -0.801 -2.294 10.448 1.00 1.00 C ATOM 20 C LEU A 2 0.181 -1.453 9.642 1.00 1.00 C ATOM 21 O LEU A 2 0.111 -0.224 9.646 1.00 1.00 O ATOM 22 CB LEU A 2 -0.124 -2.756 11.743 1.00 1.00 C ATOM 23 CG LEU A 2 -1.136 -3.443 12.671 1.00 1.00 C ATOM 24 CD1 LEU A 2 -0.388 -4.017 13.879 1.00 1.00 C ATOM 25 CD2 LEU A 2 -2.201 -2.436 13.151 1.00 1.00 C ATOM 0 H LEU A 2 -0.922 -4.348 10.024 1.00 1.00 H new ATOM 0 HA LEU A 2 -1.679 -1.698 10.695 1.00 1.00 H new ATOM 0 HB2 LEU A 2 0.688 -3.445 11.509 1.00 1.00 H new ATOM 0 HB3 LEU A 2 0.321 -1.901 12.252 1.00 1.00 H new ATOM 0 HG LEU A 2 -1.639 -4.242 12.126 1.00 1.00 H new ATOM 0 HD11 LEU A 2 -1.097 -4.508 14.546 1.00 1.00 H new ATOM 0 HD12 LEU A 2 0.351 -4.742 13.538 1.00 1.00 H new ATOM 0 HD13 LEU A 2 0.114 -3.210 14.413 1.00 1.00 H new ATOM 0 HD21 LEU A 2 -2.910 -2.941 13.808 1.00 1.00 H new ATOM 0 HD22 LEU A 2 -1.716 -1.625 13.695 1.00 1.00 H new ATOM 0 HD23 LEU A 2 -2.731 -2.029 12.290 1.00 1.00 H new ATOM 37 N TYR A 3 1.098 -2.123 8.947 1.00 1.00 N ATOM 38 CA TYR A 3 2.089 -1.424 8.131 1.00 1.00 C ATOM 39 C TYR A 3 1.570 -1.257 6.708 1.00 1.00 C ATOM 40 O TYR A 3 1.114 -2.218 6.087 1.00 1.00 O ATOM 41 CB TYR A 3 3.402 -2.210 8.105 1.00 1.00 C ATOM 42 CG TYR A 3 3.937 -2.345 9.510 1.00 1.00 C ATOM 43 CD1 TYR A 3 4.647 -1.292 10.096 1.00 1.00 C ATOM 44 CD2 TYR A 3 3.721 -3.526 10.230 1.00 1.00 C ATOM 45 CE1 TYR A 3 5.144 -1.418 11.400 1.00 1.00 C ATOM 46 CE2 TYR A 3 4.217 -3.656 11.533 1.00 1.00 C ATOM 47 CZ TYR A 3 4.928 -2.600 12.118 1.00 1.00 C ATOM 48 OH TYR A 3 5.418 -2.728 13.401 1.00 1.00 O ATOM 0 H TYR A 3 1.176 -3.140 8.932 1.00 1.00 H new ATOM 0 HA TYR A 3 2.268 -0.442 8.568 1.00 1.00 H new ATOM 0 HB2 TYR A 3 3.239 -3.196 7.670 1.00 1.00 H new ATOM 0 HB3 TYR A 3 4.131 -1.700 7.475 1.00 1.00 H new ATOM 0 HD1 TYR A 3 4.813 -0.380 9.542 1.00 1.00 H new ATOM 0 HD2 TYR A 3 3.171 -4.339 9.779 1.00 1.00 H new ATOM 0 HE1 TYR A 3 5.693 -0.604 11.850 1.00 1.00 H new ATOM 0 HE2 TYR A 3 4.052 -4.569 12.086 1.00 1.00 H new ATOM 0 HH TYR A 3 5.179 -3.610 13.756 1.00 1.00 H new ATOM 58 N GLU A 4 1.639 -0.033 6.189 1.00 1.00 N ATOM 59 CA GLU A 4 1.172 0.246 4.827 1.00 1.00 C ATOM 60 C GLU A 4 2.352 0.298 3.866 1.00 1.00 C ATOM 61 O GLU A 4 3.286 1.074 4.064 1.00 1.00 O ATOM 62 CB GLU A 4 0.428 1.584 4.799 1.00 1.00 C ATOM 63 CG GLU A 4 -0.849 1.474 5.637 1.00 1.00 C ATOM 64 CD GLU A 4 -1.573 2.816 5.656 1.00 1.00 C ATOM 65 OE1 GLU A 4 -1.062 3.753 5.064 1.00 1.00 O ATOM 66 OE2 GLU A 4 -2.628 2.891 6.266 1.00 1.00 O ATOM 0 H GLU A 4 2.010 0.778 6.684 1.00 1.00 H new ATOM 0 HA GLU A 4 0.497 -0.552 4.517 1.00 1.00 H new ATOM 0 HB2 GLU A 4 1.066 2.376 5.191 1.00 1.00 H new ATOM 0 HB3 GLU A 4 0.180 1.853 3.772 1.00 1.00 H new ATOM 0 HG2 GLU A 4 -1.501 0.705 5.223 1.00 1.00 H new ATOM 0 HG3 GLU A 4 -0.602 1.169 6.654 1.00 1.00 H new ATOM 73 N ASN A 5 2.314 -0.539 2.824 1.00 1.00 N ATOM 74 CA ASN A 5 3.399 -0.580 1.843 1.00 1.00 C ATOM 75 C ASN A 5 3.049 0.238 0.594 1.00 1.00 C ATOM 76 O ASN A 5 1.998 0.873 0.528 1.00 1.00 O ATOM 77 CB ASN A 5 3.687 -2.029 1.461 1.00 1.00 C ATOM 78 CG ASN A 5 3.890 -2.871 2.715 1.00 1.00 C ATOM 79 OD1 ASN A 5 3.042 -3.696 3.051 1.00 1.00 O ATOM 80 ND2 ASN A 5 4.970 -2.716 3.429 1.00 1.00 N ATOM 0 H ASN A 5 1.551 -1.191 2.640 1.00 1.00 H new ATOM 0 HA ASN A 5 4.288 -0.138 2.292 1.00 1.00 H new ATOM 0 HB2 ASN A 5 2.860 -2.430 0.874 1.00 1.00 H new ATOM 0 HB3 ASN A 5 4.577 -2.078 0.833 1.00 1.00 H new ATOM 0 HD21 ASN A 5 5.112 -3.279 4.267 1.00 1.00 H new ATOM 0 HD22 ASN A 5 5.672 -2.031 3.149 1.00 1.00 H new ATOM 87 N LYS A 6 3.966 0.250 -0.378 1.00 1.00 N ATOM 88 CA LYS A 6 3.790 1.031 -1.614 1.00 1.00 C ATOM 89 C LYS A 6 3.296 0.219 -2.836 1.00 1.00 C ATOM 90 O LYS A 6 2.654 0.784 -3.702 1.00 1.00 O ATOM 91 CB LYS A 6 5.123 1.695 -1.983 1.00 1.00 C ATOM 92 CG LYS A 6 5.826 2.203 -0.722 1.00 1.00 C ATOM 93 CD LYS A 6 4.908 3.165 0.037 1.00 1.00 C ATOM 94 CE LYS A 6 5.708 3.908 1.111 1.00 1.00 C ATOM 95 NZ LYS A 6 4.770 4.476 2.119 1.00 1.00 N ATOM 0 H LYS A 6 4.841 -0.272 -0.336 1.00 1.00 H new ATOM 0 HA LYS A 6 3.008 1.757 -1.391 1.00 1.00 H new ATOM 0 HB2 LYS A 6 5.762 0.981 -2.502 1.00 1.00 H new ATOM 0 HB3 LYS A 6 4.948 2.523 -2.669 1.00 1.00 H new ATOM 0 HG2 LYS A 6 6.095 1.363 -0.082 1.00 1.00 H new ATOM 0 HG3 LYS A 6 6.753 2.708 -0.991 1.00 1.00 H new ATOM 0 HD2 LYS A 6 4.462 3.879 -0.656 1.00 1.00 H new ATOM 0 HD3 LYS A 6 4.089 2.613 0.498 1.00 1.00 H new ATOM 0 HE2 LYS A 6 6.410 3.228 1.593 1.00 1.00 H new ATOM 0 HE3 LYS A 6 6.297 4.704 0.656 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 5.310 4.981 2.850 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 4.117 5.137 1.652 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 4.227 3.707 2.560 1.00 1.00 H new ATOM 109 N PRO A 7 3.612 -1.051 -2.961 1.00 1.00 N ATOM 110 CA PRO A 7 3.228 -1.894 -4.131 1.00 1.00 C ATOM 111 C PRO A 7 2.010 -2.763 -3.848 1.00 1.00 C ATOM 112 O PRO A 7 1.418 -3.357 -4.749 1.00 1.00 O ATOM 113 CB PRO A 7 4.464 -2.740 -4.283 1.00 1.00 C ATOM 114 CG PRO A 7 4.869 -3.038 -2.868 1.00 1.00 C ATOM 115 CD PRO A 7 4.343 -1.863 -2.012 1.00 1.00 C ATOM 0 HA PRO A 7 2.946 -1.318 -5.012 1.00 1.00 H new ATOM 0 HB2 PRO A 7 4.258 -3.653 -4.841 1.00 1.00 H new ATOM 0 HB3 PRO A 7 5.249 -2.208 -4.821 1.00 1.00 H new ATOM 0 HG2 PRO A 7 4.445 -3.984 -2.533 1.00 1.00 H new ATOM 0 HG3 PRO A 7 5.952 -3.127 -2.784 1.00 1.00 H new ATOM 0 HD2 PRO A 7 3.700 -2.212 -1.204 1.00 1.00 H new ATOM 0 HD3 PRO A 7 5.159 -1.305 -1.552 1.00 1.00 H new ATOM 123 N ARG A 8 1.615 -2.760 -2.587 1.00 1.00 N ATOM 124 CA ARG A 8 0.434 -3.470 -2.126 1.00 1.00 C ATOM 125 C ARG A 8 -0.610 -2.402 -1.885 1.00 1.00 C ATOM 126 O ARG A 8 -1.805 -2.593 -2.114 1.00 1.00 O ATOM 127 CB ARG A 8 0.779 -4.270 -0.845 1.00 1.00 C ATOM 128 CG ARG A 8 -0.361 -4.239 0.186 1.00 1.00 C ATOM 129 CD ARG A 8 0.025 -5.077 1.404 1.00 1.00 C ATOM 130 NE ARG A 8 0.176 -6.480 1.031 1.00 1.00 N ATOM 131 CZ ARG A 8 -0.881 -7.278 0.925 1.00 1.00 C ATOM 132 NH1 ARG A 8 -2.080 -6.804 1.121 1.00 1.00 N ATOM 133 NH2 ARG A 8 -0.720 -8.537 0.623 1.00 1.00 N ATOM 0 H ARG A 8 2.109 -2.260 -1.848 1.00 1.00 H new ATOM 0 HA ARG A 8 0.062 -4.200 -2.846 1.00 1.00 H new ATOM 0 HB2 ARG A 8 0.996 -5.304 -1.112 1.00 1.00 H new ATOM 0 HB3 ARG A 8 1.684 -3.860 -0.396 1.00 1.00 H new ATOM 0 HG2 ARG A 8 -0.563 -3.212 0.488 1.00 1.00 H new ATOM 0 HG3 ARG A 8 -1.278 -4.627 -0.259 1.00 1.00 H new ATOM 0 HD2 ARG A 8 0.957 -4.705 1.828 1.00 1.00 H new ATOM 0 HD3 ARG A 8 -0.738 -4.980 2.176 1.00 1.00 H new ATOM 0 HE ARG A 8 1.107 -6.854 0.849 1.00 1.00 H new ATOM 0 HH11 ARG A 8 -2.207 -5.820 1.356 1.00 1.00 H new ATOM 0 HH12 ARG A 8 -2.891 -7.418 1.039 1.00 1.00 H new ATOM 0 HH21 ARG A 8 0.217 -8.909 0.468 1.00 1.00 H new ATOM 0 HH22 ARG A 8 -1.531 -9.150 0.542 1.00 1.00 H new ATOM 147 N ARG A 9 -0.107 -1.246 -1.444 1.00 1.00 N ATOM 148 CA ARG A 9 -0.930 -0.077 -1.180 1.00 1.00 C ATOM 149 C ARG A 9 -0.486 1.129 -2.050 1.00 1.00 C ATOM 150 O ARG A 9 -0.359 2.251 -1.555 1.00 1.00 O ATOM 151 CB ARG A 9 -0.840 0.234 0.329 1.00 1.00 C ATOM 152 CG ARG A 9 -2.135 -0.197 1.037 1.00 1.00 C ATOM 153 CD ARG A 9 -1.959 -0.084 2.548 1.00 1.00 C ATOM 154 NE ARG A 9 -3.154 -0.566 3.230 1.00 1.00 N ATOM 155 CZ ARG A 9 -4.271 0.153 3.238 1.00 1.00 C ATOM 156 NH1 ARG A 9 -4.299 1.317 2.644 1.00 1.00 N ATOM 157 NH2 ARG A 9 -5.342 -0.298 3.834 1.00 1.00 N ATOM 0 H ARG A 9 0.886 -1.101 -1.261 1.00 1.00 H new ATOM 0 HA ARG A 9 -1.968 -0.276 -1.448 1.00 1.00 H new ATOM 0 HB2 ARG A 9 0.012 -0.287 0.765 1.00 1.00 H new ATOM 0 HB3 ARG A 9 -0.672 1.301 0.479 1.00 1.00 H new ATOM 0 HG2 ARG A 9 -2.965 0.430 0.710 1.00 1.00 H new ATOM 0 HG3 ARG A 9 -2.384 -1.223 0.766 1.00 1.00 H new ATOM 0 HD2 ARG A 9 -1.092 -0.663 2.865 1.00 1.00 H new ATOM 0 HD3 ARG A 9 -1.768 0.953 2.823 1.00 1.00 H new ATOM 0 HE ARG A 9 -3.132 -1.467 3.707 1.00 1.00 H new ATOM 0 HH11 ARG A 9 -3.465 1.671 2.176 1.00 1.00 H new ATOM 0 HH12 ARG A 9 -5.155 1.871 2.648 1.00 1.00 H new ATOM 0 HH21 ARG A 9 -5.324 -1.207 4.297 1.00 1.00 H new ATOM 0 HH22 ARG A 9 -6.197 0.259 3.837 1.00 1.00 H new ATOM 171 N PRO A 10 -0.253 0.921 -3.324 1.00 1.00 N ATOM 172 CA PRO A 10 0.180 1.998 -4.265 1.00 1.00 C ATOM 173 C PRO A 10 -0.919 3.040 -4.474 1.00 1.00 C ATOM 174 O PRO A 10 -2.090 2.782 -4.199 1.00 1.00 O ATOM 175 CB PRO A 10 0.513 1.242 -5.571 1.00 1.00 C ATOM 176 CG PRO A 10 -0.260 -0.031 -5.486 1.00 1.00 C ATOM 177 CD PRO A 10 -0.369 -0.367 -4.002 1.00 1.00 C ATOM 0 HA PRO A 10 1.031 2.565 -3.887 1.00 1.00 H new ATOM 0 HB2 PRO A 10 0.224 1.822 -6.448 1.00 1.00 H new ATOM 0 HB3 PRO A 10 1.583 1.050 -5.654 1.00 1.00 H new ATOM 0 HG2 PRO A 10 -1.248 0.083 -5.932 1.00 1.00 H new ATOM 0 HG3 PRO A 10 0.245 -0.830 -6.029 1.00 1.00 H new ATOM 0 HD2 PRO A 10 -1.319 -0.851 -3.774 1.00 1.00 H new ATOM 0 HD3 PRO A 10 0.421 -1.051 -3.691 1.00 1.00 H new ATOM 185 N TYR A 11 -0.530 4.223 -4.944 1.00 1.00 N ATOM 186 CA TYR A 11 -1.494 5.296 -5.165 1.00 1.00 C ATOM 187 C TYR A 11 -2.266 5.070 -6.460 1.00 1.00 C ATOM 188 O TYR A 11 -3.230 5.779 -6.748 1.00 1.00 O ATOM 189 CB TYR A 11 -0.767 6.640 -5.239 1.00 1.00 C ATOM 190 CG TYR A 11 0.218 6.743 -4.097 1.00 1.00 C ATOM 191 CD1 TYR A 11 -0.228 7.076 -2.811 1.00 1.00 C ATOM 192 CD2 TYR A 11 1.577 6.499 -4.323 1.00 1.00 C ATOM 193 CE1 TYR A 11 0.690 7.167 -1.754 1.00 1.00 C ATOM 194 CE2 TYR A 11 2.492 6.590 -3.269 1.00 1.00 C ATOM 195 CZ TYR A 11 2.049 6.923 -1.984 1.00 1.00 C ATOM 196 OH TYR A 11 2.953 7.010 -0.945 1.00 1.00 O ATOM 0 H TYR A 11 0.434 4.461 -5.177 1.00 1.00 H new ATOM 0 HA TYR A 11 -2.197 5.302 -4.332 1.00 1.00 H new ATOM 0 HB2 TYR A 11 -0.246 6.732 -6.192 1.00 1.00 H new ATOM 0 HB3 TYR A 11 -1.486 7.458 -5.188 1.00 1.00 H new ATOM 0 HD1 TYR A 11 -1.277 7.262 -2.634 1.00 1.00 H new ATOM 0 HD2 TYR A 11 1.920 6.240 -5.314 1.00 1.00 H new ATOM 0 HE1 TYR A 11 0.348 7.425 -0.763 1.00 1.00 H new ATOM 0 HE2 TYR A 11 3.541 6.403 -3.447 1.00 1.00 H new ATOM 0 HH TYR A 11 3.853 6.810 -1.277 1.00 1.00 H new ATOM 206 N ILE A 12 -1.847 4.076 -7.232 1.00 1.00 N ATOM 207 CA ILE A 12 -2.523 3.773 -8.488 1.00 1.00 C ATOM 208 C ILE A 12 -3.960 3.342 -8.201 1.00 1.00 C ATOM 209 O ILE A 12 -4.899 3.788 -8.862 1.00 1.00 O ATOM 210 CB ILE A 12 -1.761 2.657 -9.233 1.00 1.00 C ATOM 211 CG1 ILE A 12 -0.527 3.247 -9.930 1.00 1.00 C ATOM 212 CG2 ILE A 12 -2.667 2.009 -10.293 1.00 1.00 C ATOM 213 CD1 ILE A 12 0.291 4.071 -8.932 1.00 1.00 C ATOM 0 H ILE A 12 -1.053 3.473 -7.016 1.00 1.00 H new ATOM 0 HA ILE A 12 -2.542 4.662 -9.119 1.00 1.00 H new ATOM 0 HB ILE A 12 -1.454 1.903 -8.508 1.00 1.00 H new ATOM 0 HG12 ILE A 12 0.086 2.446 -10.342 1.00 1.00 H new ATOM 0 HG13 ILE A 12 -0.836 3.874 -10.766 1.00 1.00 H new ATOM 0 HG21 ILE A 12 -2.117 1.223 -10.811 1.00 1.00 H new ATOM 0 HG22 ILE A 12 -3.544 1.579 -9.809 1.00 1.00 H new ATOM 0 HG23 ILE A 12 -2.984 2.765 -11.012 1.00 1.00 H new ATOM 0 HD11 ILE A 12 1.165 4.487 -9.433 1.00 1.00 H new ATOM 0 HD12 ILE A 12 -0.323 4.882 -8.541 1.00 1.00 H new ATOM 0 HD13 ILE A 12 0.614 3.432 -8.110 1.00 1.00 H new ATOM 225 N LEU A 13 -4.119 2.474 -7.206 1.00 1.00 N ATOM 226 CA LEU A 13 -5.439 1.985 -6.827 1.00 1.00 C ATOM 227 C LEU A 13 -6.137 2.993 -5.921 1.00 1.00 C ATOM 228 O LEU A 13 -6.915 3.782 -6.431 1.00 1.00 O ATOM 229 CB LEU A 13 -5.299 0.652 -6.087 1.00 1.00 C ATOM 230 CG LEU A 13 -4.582 -0.376 -6.973 1.00 1.00 C ATOM 231 CD1 LEU A 13 -4.292 -1.631 -6.146 1.00 1.00 C ATOM 232 CD2 LEU A 13 -5.465 -0.750 -8.177 1.00 1.00 C ATOM 233 OXT LEU A 13 -5.881 2.960 -4.729 1.00 1.00 O ATOM 0 H LEU A 13 -3.352 2.096 -6.650 1.00 1.00 H new ATOM 0 HA LEU A 13 -6.034 1.846 -7.730 1.00 1.00 H new ATOM 0 HB2 LEU A 13 -4.740 0.798 -5.163 1.00 1.00 H new ATOM 0 HB3 LEU A 13 -6.284 0.278 -5.808 1.00 1.00 H new ATOM 0 HG LEU A 13 -3.650 0.054 -7.340 1.00 1.00 H new ATOM 0 HD11 LEU A 13 -3.782 -2.367 -6.768 1.00 1.00 H new ATOM 0 HD12 LEU A 13 -3.657 -1.370 -5.299 1.00 1.00 H new ATOM 0 HD13 LEU A 13 -5.229 -2.051 -5.781 1.00 1.00 H new ATOM 0 HD21 LEU A 13 -4.945 -1.480 -8.797 1.00 1.00 H new ATOM 0 HD22 LEU A 13 -6.402 -1.178 -7.822 1.00 1.00 H new ATOM 0 HD23 LEU A 13 -5.674 0.143 -8.766 1.00 1.00 H new TER 245 LEU A 13