USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=4 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+ -117:sc= 0.0815 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -6.63! C(o=-6.6!,f=-8.6!) USER MOD Single : A 6 LYS NZ :NH3+ -154:sc= -0.0224 (180deg=-0.504) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -3.625 -3.967 7.033 1.00 1.00 N ATOM 2 CA GLU A 1 -2.438 -4.419 7.814 1.00 1.00 C ATOM 3 C GLU A 1 -1.815 -3.214 8.516 1.00 1.00 C ATOM 4 O GLU A 1 -1.984 -2.075 8.078 1.00 1.00 O ATOM 5 CB GLU A 1 -1.428 -5.068 6.861 1.00 1.00 C ATOM 6 CG GLU A 1 -0.235 -5.597 7.658 1.00 1.00 C ATOM 7 CD GLU A 1 0.724 -6.335 6.733 1.00 1.00 C ATOM 8 OE1 GLU A 1 0.507 -6.299 5.533 1.00 1.00 O ATOM 9 OE2 GLU A 1 1.662 -6.933 7.237 1.00 1.00 O ATOM 0 H1 GLU A 1 -4.482 -4.420 7.410 1.00 1.00 H new ATOM 0 H2 GLU A 1 -3.718 -2.934 7.109 1.00 1.00 H new ATOM 0 H3 GLU A 1 -3.504 -4.231 6.034 1.00 1.00 H new ATOM 0 HA GLU A 1 -2.734 -5.151 8.565 1.00 1.00 H new ATOM 0 HB2 GLU A 1 -1.902 -5.883 6.313 1.00 1.00 H new ATOM 0 HB3 GLU A 1 -1.091 -4.341 6.122 1.00 1.00 H new ATOM 0 HG2 GLU A 1 0.282 -4.771 8.146 1.00 1.00 H new ATOM 0 HG3 GLU A 1 -0.581 -6.267 8.445 1.00 1.00 H new ATOM 18 N LEU A 2 -1.094 -3.475 9.604 1.00 1.00 N ATOM 19 CA LEU A 2 -0.454 -2.403 10.363 1.00 1.00 C ATOM 20 C LEU A 2 0.652 -1.749 9.541 1.00 1.00 C ATOM 21 O LEU A 2 0.796 -0.525 9.540 1.00 1.00 O ATOM 22 CB LEU A 2 0.139 -2.975 11.653 1.00 1.00 C ATOM 23 CG LEU A 2 -0.988 -3.426 12.593 1.00 1.00 C ATOM 24 CD1 LEU A 2 -0.394 -4.268 13.725 1.00 1.00 C ATOM 25 CD2 LEU A 2 -1.725 -2.206 13.186 1.00 1.00 C ATOM 0 H LEU A 2 -0.939 -4.411 9.978 1.00 1.00 H new ATOM 0 HA LEU A 2 -1.204 -1.649 10.603 1.00 1.00 H new ATOM 0 HB2 LEU A 2 0.790 -3.818 11.421 1.00 1.00 H new ATOM 0 HB3 LEU A 2 0.755 -2.222 12.145 1.00 1.00 H new ATOM 0 HG LEU A 2 -1.704 -4.019 12.025 1.00 1.00 H new ATOM 0 HD11 LEU A 2 -1.191 -4.591 14.395 1.00 1.00 H new ATOM 0 HD12 LEU A 2 0.104 -5.142 13.306 1.00 1.00 H new ATOM 0 HD13 LEU A 2 0.329 -3.671 14.281 1.00 1.00 H new ATOM 0 HD21 LEU A 2 -2.520 -2.548 13.849 1.00 1.00 H new ATOM 0 HD22 LEU A 2 -1.021 -1.594 13.749 1.00 1.00 H new ATOM 0 HD23 LEU A 2 -2.156 -1.614 12.379 1.00 1.00 H new ATOM 37 N TYR A 3 1.427 -2.568 8.836 1.00 1.00 N ATOM 38 CA TYR A 3 2.516 -2.061 8.003 1.00 1.00 C ATOM 39 C TYR A 3 2.016 -1.762 6.594 1.00 1.00 C ATOM 40 O TYR A 3 1.965 -2.647 5.741 1.00 1.00 O ATOM 41 CB TYR A 3 3.638 -3.099 7.930 1.00 1.00 C ATOM 42 CG TYR A 3 4.218 -3.309 9.309 1.00 1.00 C ATOM 43 CD1 TYR A 3 5.192 -2.429 9.796 1.00 1.00 C ATOM 44 CD2 TYR A 3 3.777 -4.375 10.102 1.00 1.00 C ATOM 45 CE1 TYR A 3 5.723 -2.614 11.078 1.00 1.00 C ATOM 46 CE2 TYR A 3 4.312 -4.562 11.383 1.00 1.00 C ATOM 47 CZ TYR A 3 5.286 -3.681 11.871 1.00 1.00 C ATOM 48 OH TYR A 3 5.807 -3.855 13.137 1.00 1.00 O ATOM 0 H TYR A 3 1.323 -3.583 8.824 1.00 1.00 H new ATOM 0 HA TYR A 3 2.893 -1.141 8.449 1.00 1.00 H new ATOM 0 HB2 TYR A 3 3.253 -4.040 7.538 1.00 1.00 H new ATOM 0 HB3 TYR A 3 4.415 -2.763 7.244 1.00 1.00 H new ATOM 0 HD1 TYR A 3 5.533 -1.608 9.183 1.00 1.00 H new ATOM 0 HD2 TYR A 3 3.025 -5.053 9.726 1.00 1.00 H new ATOM 0 HE1 TYR A 3 6.471 -1.932 11.456 1.00 1.00 H new ATOM 0 HE2 TYR A 3 3.974 -5.385 11.995 1.00 1.00 H new ATOM 0 HH TYR A 3 5.397 -4.641 13.554 1.00 1.00 H new ATOM 58 N GLU A 4 1.658 -0.504 6.357 1.00 1.00 N ATOM 59 CA GLU A 4 1.169 -0.092 5.045 1.00 1.00 C ATOM 60 C GLU A 4 2.341 0.230 4.125 1.00 1.00 C ATOM 61 O GLU A 4 3.075 1.191 4.353 1.00 1.00 O ATOM 62 CB GLU A 4 0.277 1.142 5.201 1.00 1.00 C ATOM 63 CG GLU A 4 -1.000 0.741 5.944 1.00 1.00 C ATOM 64 CD GLU A 4 -1.871 1.968 6.190 1.00 1.00 C ATOM 65 OE1 GLU A 4 -1.481 3.042 5.760 1.00 1.00 O ATOM 66 OE2 GLU A 4 -2.912 1.818 6.807 1.00 1.00 O ATOM 0 H GLU A 4 1.697 0.243 7.050 1.00 1.00 H new ATOM 0 HA GLU A 4 0.592 -0.906 4.605 1.00 1.00 H new ATOM 0 HB2 GLU A 4 0.804 1.921 5.752 1.00 1.00 H new ATOM 0 HB3 GLU A 4 0.030 1.555 4.223 1.00 1.00 H new ATOM 0 HG2 GLU A 4 -1.553 0.004 5.361 1.00 1.00 H new ATOM 0 HG3 GLU A 4 -0.745 0.270 6.893 1.00 1.00 H new ATOM 73 N ASN A 5 2.518 -0.587 3.085 1.00 1.00 N ATOM 74 CA ASN A 5 3.612 -0.390 2.133 1.00 1.00 C ATOM 75 C ASN A 5 3.112 0.345 0.882 1.00 1.00 C ATOM 76 O ASN A 5 2.019 0.896 0.881 1.00 1.00 O ATOM 77 CB ASN A 5 4.212 -1.753 1.787 1.00 1.00 C ATOM 78 CG ASN A 5 5.528 -1.586 1.034 1.00 1.00 C ATOM 79 OD1 ASN A 5 6.174 -0.542 1.130 1.00 1.00 O ATOM 80 ND2 ASN A 5 5.966 -2.559 0.284 1.00 1.00 N ATOM 0 H ASN A 5 1.920 -1.388 2.881 1.00 1.00 H new ATOM 0 HA ASN A 5 4.387 0.233 2.578 1.00 1.00 H new ATOM 0 HB2 ASN A 5 4.379 -2.325 2.700 1.00 1.00 H new ATOM 0 HB3 ASN A 5 3.509 -2.322 1.179 1.00 1.00 H new ATOM 0 HD21 ASN A 5 6.845 -2.456 -0.224 1.00 1.00 H new ATOM 0 HD22 ASN A 5 5.430 -3.423 0.205 1.00 1.00 H new ATOM 87 N LYS A 6 3.945 0.406 -0.159 1.00 1.00 N ATOM 88 CA LYS A 6 3.595 1.141 -1.387 1.00 1.00 C ATOM 89 C LYS A 6 3.051 0.270 -2.539 1.00 1.00 C ATOM 90 O LYS A 6 2.233 0.744 -3.314 1.00 1.00 O ATOM 91 CB LYS A 6 4.836 1.881 -1.884 1.00 1.00 C ATOM 92 CG LYS A 6 5.564 2.516 -0.692 1.00 1.00 C ATOM 93 CD LYS A 6 6.462 3.640 -1.196 1.00 1.00 C ATOM 94 CE LYS A 6 7.385 4.114 -0.071 1.00 1.00 C ATOM 95 NZ LYS A 6 6.591 4.333 1.171 1.00 1.00 N ATOM 0 H LYS A 6 4.862 -0.040 -0.182 1.00 1.00 H new ATOM 0 HA LYS A 6 2.784 1.814 -1.110 1.00 1.00 H new ATOM 0 HB2 LYS A 6 5.500 1.191 -2.404 1.00 1.00 H new ATOM 0 HB3 LYS A 6 4.551 2.650 -2.602 1.00 1.00 H new ATOM 0 HG2 LYS A 6 4.842 2.905 0.026 1.00 1.00 H new ATOM 0 HG3 LYS A 6 6.158 1.765 -0.171 1.00 1.00 H new ATOM 0 HD2 LYS A 6 7.055 3.292 -2.042 1.00 1.00 H new ATOM 0 HD3 LYS A 6 5.854 4.471 -1.553 1.00 1.00 H new ATOM 0 HE2 LYS A 6 8.164 3.373 0.110 1.00 1.00 H new ATOM 0 HE3 LYS A 6 7.885 5.038 -0.362 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 7.070 5.036 1.770 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 5.643 4.680 0.920 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 6.505 3.436 1.691 1.00 1.00 H new ATOM 109 N PRO A 7 3.499 -0.950 -2.694 1.00 1.00 N ATOM 110 CA PRO A 7 3.085 -1.853 -3.797 1.00 1.00 C ATOM 111 C PRO A 7 1.909 -2.729 -3.402 1.00 1.00 C ATOM 112 O PRO A 7 1.345 -3.452 -4.223 1.00 1.00 O ATOM 113 CB PRO A 7 4.339 -2.665 -4.039 1.00 1.00 C ATOM 114 CG PRO A 7 4.983 -2.788 -2.686 1.00 1.00 C ATOM 115 CD PRO A 7 4.424 -1.636 -1.825 1.00 1.00 C ATOM 0 HA PRO A 7 2.735 -1.323 -4.683 1.00 1.00 H new ATOM 0 HB2 PRO A 7 4.102 -3.644 -4.455 1.00 1.00 H new ATOM 0 HB3 PRO A 7 5.001 -2.169 -4.749 1.00 1.00 H new ATOM 0 HG2 PRO A 7 4.756 -3.754 -2.235 1.00 1.00 H new ATOM 0 HG3 PRO A 7 6.068 -2.721 -2.766 1.00 1.00 H new ATOM 0 HD2 PRO A 7 3.924 -2.014 -0.933 1.00 1.00 H new ATOM 0 HD3 PRO A 7 5.219 -0.971 -1.488 1.00 1.00 H new ATOM 123 N ARG A 8 1.492 -2.577 -2.151 1.00 1.00 N ATOM 124 CA ARG A 8 0.319 -3.267 -1.640 1.00 1.00 C ATOM 125 C ARG A 8 -0.767 -2.210 -1.545 1.00 1.00 C ATOM 126 O ARG A 8 -1.948 -2.458 -1.789 1.00 1.00 O ATOM 127 CB ARG A 8 0.610 -3.909 -0.262 1.00 1.00 C ATOM 128 CG ARG A 8 0.552 -2.874 0.874 1.00 1.00 C ATOM 129 CD ARG A 8 0.894 -3.565 2.198 1.00 1.00 C ATOM 130 NE ARG A 8 2.258 -4.076 2.165 1.00 1.00 N ATOM 131 CZ ARG A 8 2.789 -4.702 3.210 1.00 1.00 C ATOM 132 NH1 ARG A 8 2.097 -4.837 4.309 1.00 1.00 N ATOM 133 NH2 ARG A 8 4.007 -5.166 3.140 1.00 1.00 N ATOM 0 H ARG A 8 1.955 -1.976 -1.469 1.00 1.00 H new ATOM 0 HA ARG A 8 0.016 -4.086 -2.292 1.00 1.00 H new ATOM 0 HB2 ARG A 8 -0.114 -4.701 -0.070 1.00 1.00 H new ATOM 0 HB3 ARG A 8 1.595 -4.375 -0.279 1.00 1.00 H new ATOM 0 HG2 ARG A 8 1.254 -2.063 0.680 1.00 1.00 H new ATOM 0 HG3 ARG A 8 -0.442 -2.429 0.927 1.00 1.00 H new ATOM 0 HD2 ARG A 8 0.782 -2.861 3.023 1.00 1.00 H new ATOM 0 HD3 ARG A 8 0.197 -4.383 2.380 1.00 1.00 H new ATOM 0 HE ARG A 8 2.818 -3.951 1.321 1.00 1.00 H new ATOM 0 HH11 ARG A 8 1.150 -4.462 4.365 1.00 1.00 H new ATOM 0 HH12 ARG A 8 2.503 -5.317 5.112 1.00 1.00 H new ATOM 0 HH21 ARG A 8 4.549 -5.048 2.284 1.00 1.00 H new ATOM 0 HH22 ARG A 8 4.416 -5.647 3.941 1.00 1.00 H new ATOM 147 N ARG A 9 -0.311 -1.003 -1.194 1.00 1.00 N ATOM 148 CA ARG A 9 -1.173 0.168 -1.062 1.00 1.00 C ATOM 149 C ARG A 9 -0.728 1.316 -2.004 1.00 1.00 C ATOM 150 O ARG A 9 -0.688 2.476 -1.594 1.00 1.00 O ATOM 151 CB ARG A 9 -1.129 0.616 0.410 1.00 1.00 C ATOM 152 CG ARG A 9 -2.257 -0.056 1.213 1.00 1.00 C ATOM 153 CD ARG A 9 -1.948 0.034 2.707 1.00 1.00 C ATOM 154 NE ARG A 9 -2.974 -0.665 3.475 1.00 1.00 N ATOM 155 CZ ARG A 9 -4.112 -0.066 3.816 1.00 1.00 C ATOM 156 NH1 ARG A 9 -4.336 1.166 3.446 1.00 1.00 N ATOM 157 NH2 ARG A 9 -5.002 -0.711 4.519 1.00 1.00 N ATOM 0 H ARG A 9 0.671 -0.814 -0.993 1.00 1.00 H new ATOM 0 HA ARG A 9 -2.191 -0.090 -1.352 1.00 1.00 H new ATOM 0 HB2 ARG A 9 -0.163 0.360 0.845 1.00 1.00 H new ATOM 0 HB3 ARG A 9 -1.228 1.700 0.469 1.00 1.00 H new ATOM 0 HG2 ARG A 9 -3.209 0.430 0.999 1.00 1.00 H new ATOM 0 HG3 ARG A 9 -2.357 -1.100 0.915 1.00 1.00 H new ATOM 0 HD2 ARG A 9 -0.970 -0.402 2.911 1.00 1.00 H new ATOM 0 HD3 ARG A 9 -1.901 1.079 3.014 1.00 1.00 H new ATOM 0 HE ARG A 9 -2.815 -1.633 3.756 1.00 1.00 H new ATOM 0 HH11 ARG A 9 -3.639 1.668 2.896 1.00 1.00 H new ATOM 0 HH12 ARG A 9 -5.208 1.626 3.707 1.00 1.00 H new ATOM 0 HH21 ARG A 9 -4.825 -1.673 4.807 1.00 1.00 H new ATOM 0 HH22 ARG A 9 -5.875 -0.253 4.781 1.00 1.00 H new ATOM 171 N PRO A 10 -0.389 1.020 -3.235 1.00 1.00 N ATOM 172 CA PRO A 10 0.058 2.053 -4.218 1.00 1.00 C ATOM 173 C PRO A 10 -1.075 3.014 -4.589 1.00 1.00 C ATOM 174 O PRO A 10 -2.250 2.653 -4.526 1.00 1.00 O ATOM 175 CB PRO A 10 0.522 1.231 -5.443 1.00 1.00 C ATOM 176 CG PRO A 10 -0.181 -0.080 -5.314 1.00 1.00 C ATOM 177 CD PRO A 10 -0.390 -0.315 -3.816 1.00 1.00 C ATOM 0 HA PRO A 10 0.847 2.689 -3.816 1.00 1.00 H new ATOM 0 HB2 PRO A 10 0.260 1.730 -6.376 1.00 1.00 H new ATOM 0 HB3 PRO A 10 1.604 1.101 -5.445 1.00 1.00 H new ATOM 0 HG2 PRO A 10 -1.135 -0.062 -5.841 1.00 1.00 H new ATOM 0 HG3 PRO A 10 0.411 -0.883 -5.754 1.00 1.00 H new ATOM 0 HD2 PRO A 10 -1.330 -0.832 -3.622 1.00 1.00 H new ATOM 0 HD3 PRO A 10 0.405 -0.931 -3.396 1.00 1.00 H new ATOM 185 N TYR A 11 -0.711 4.233 -4.970 1.00 1.00 N ATOM 186 CA TYR A 11 -1.710 5.230 -5.342 1.00 1.00 C ATOM 187 C TYR A 11 -2.271 4.928 -6.728 1.00 1.00 C ATOM 188 O TYR A 11 -3.120 5.658 -7.238 1.00 1.00 O ATOM 189 CB TYR A 11 -1.091 6.629 -5.329 1.00 1.00 C ATOM 190 CG TYR A 11 -2.156 7.647 -5.669 1.00 1.00 C ATOM 191 CD1 TYR A 11 -3.081 8.044 -4.696 1.00 1.00 C ATOM 192 CD2 TYR A 11 -2.221 8.187 -6.959 1.00 1.00 C ATOM 193 CE1 TYR A 11 -4.072 8.980 -5.013 1.00 1.00 C ATOM 194 CE2 TYR A 11 -3.211 9.124 -7.276 1.00 1.00 C ATOM 195 CZ TYR A 11 -4.136 9.518 -6.303 1.00 1.00 C ATOM 196 OH TYR A 11 -5.113 10.442 -6.614 1.00 1.00 O ATOM 0 H TYR A 11 0.256 4.553 -5.029 1.00 1.00 H new ATOM 0 HA TYR A 11 -2.522 5.192 -4.616 1.00 1.00 H new ATOM 0 HB2 TYR A 11 -0.667 6.843 -4.348 1.00 1.00 H new ATOM 0 HB3 TYR A 11 -0.274 6.685 -6.049 1.00 1.00 H new ATOM 0 HD1 TYR A 11 -3.030 7.628 -3.701 1.00 1.00 H new ATOM 0 HD2 TYR A 11 -1.507 7.881 -7.709 1.00 1.00 H new ATOM 0 HE1 TYR A 11 -4.786 9.287 -4.263 1.00 1.00 H new ATOM 0 HE2 TYR A 11 -3.261 9.542 -8.270 1.00 1.00 H new ATOM 0 HH TYR A 11 -5.017 10.717 -7.550 1.00 1.00 H new ATOM 206 N ILE A 12 -1.792 3.847 -7.335 1.00 1.00 N ATOM 207 CA ILE A 12 -2.264 3.466 -8.662 1.00 1.00 C ATOM 208 C ILE A 12 -3.755 3.141 -8.599 1.00 1.00 C ATOM 209 O ILE A 12 -4.525 3.536 -9.475 1.00 1.00 O ATOM 210 CB ILE A 12 -1.483 2.245 -9.179 1.00 1.00 C ATOM 211 CG1 ILE A 12 -0.002 2.612 -9.412 1.00 1.00 C ATOM 212 CG2 ILE A 12 -2.104 1.744 -10.491 1.00 1.00 C ATOM 213 CD1 ILE A 12 0.142 3.770 -10.417 1.00 1.00 C ATOM 0 H ILE A 12 -1.087 3.227 -6.936 1.00 1.00 H new ATOM 0 HA ILE A 12 -2.102 4.297 -9.348 1.00 1.00 H new ATOM 0 HB ILE A 12 -1.536 1.456 -8.429 1.00 1.00 H new ATOM 0 HG12 ILE A 12 0.458 2.892 -8.464 1.00 1.00 H new ATOM 0 HG13 ILE A 12 0.536 1.739 -9.782 1.00 1.00 H new ATOM 0 HG21 ILE A 12 -1.546 0.880 -10.851 1.00 1.00 H new ATOM 0 HG22 ILE A 12 -3.142 1.459 -10.317 1.00 1.00 H new ATOM 0 HG23 ILE A 12 -2.066 2.537 -11.238 1.00 1.00 H new ATOM 0 HD11 ILE A 12 1.198 4.001 -10.557 1.00 1.00 H new ATOM 0 HD12 ILE A 12 -0.295 3.479 -11.372 1.00 1.00 H new ATOM 0 HD13 ILE A 12 -0.375 4.650 -10.034 1.00 1.00 H new ATOM 225 N LEU A 13 -4.151 2.412 -7.560 1.00 1.00 N ATOM 226 CA LEU A 13 -5.553 2.034 -7.389 1.00 1.00 C ATOM 227 C LEU A 13 -6.312 3.140 -6.664 1.00 1.00 C ATOM 228 O LEU A 13 -5.912 4.286 -6.790 1.00 1.00 O ATOM 229 CB LEU A 13 -5.656 0.735 -6.579 1.00 1.00 C ATOM 230 CG LEU A 13 -5.013 -0.433 -7.342 1.00 1.00 C ATOM 231 CD1 LEU A 13 -5.020 -1.670 -6.440 1.00 1.00 C ATOM 232 CD2 LEU A 13 -5.797 -0.728 -8.635 1.00 1.00 C ATOM 233 OXT LEU A 13 -7.280 2.825 -5.994 1.00 1.00 O ATOM 0 H LEU A 13 -3.527 2.072 -6.828 1.00 1.00 H new ATOM 0 HA LEU A 13 -5.991 1.881 -8.375 1.00 1.00 H new ATOM 0 HB2 LEU A 13 -5.163 0.862 -5.615 1.00 1.00 H new ATOM 0 HB3 LEU A 13 -6.703 0.510 -6.375 1.00 1.00 H new ATOM 0 HG LEU A 13 -3.990 -0.171 -7.613 1.00 1.00 H new ATOM 0 HD11 LEU A 13 -4.566 -2.508 -6.969 1.00 1.00 H new ATOM 0 HD12 LEU A 13 -4.452 -1.462 -5.533 1.00 1.00 H new ATOM 0 HD13 LEU A 13 -6.047 -1.921 -6.175 1.00 1.00 H new ATOM 0 HD21 LEU A 13 -5.328 -1.558 -9.163 1.00 1.00 H new ATOM 0 HD22 LEU A 13 -6.825 -0.991 -8.385 1.00 1.00 H new ATOM 0 HD23 LEU A 13 -5.793 0.156 -9.272 1.00 1.00 H new TER 245 LEU A 13