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+ 165:sc= -2.11! (180deg=-3.67!) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -1.47 K(o=-1.5,f=-4.8!) 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 -6.671 -12.112 5.829 1.00 1.00 N ATOM 2 CA GLU A 1 -5.951 -11.475 6.969 1.00 1.00 C ATOM 3 C GLU A 1 -6.261 -9.982 6.992 1.00 1.00 C ATOM 4 O GLU A 1 -7.072 -9.493 6.205 1.00 1.00 O ATOM 5 CB GLU A 1 -4.444 -11.692 6.808 1.00 1.00 C ATOM 6 CG GLU A 1 -4.015 -11.311 5.388 1.00 1.00 C ATOM 7 CD GLU A 1 -4.434 -12.399 4.403 1.00 1.00 C ATOM 8 OE1 GLU A 1 -4.448 -13.553 4.796 1.00 1.00 O ATOM 9 OE2 GLU A 1 -4.741 -12.059 3.273 1.00 1.00 O ATOM 0 H1 GLU A 1 -6.274 -13.057 5.652 1.00 1.00 H new ATOM 0 H2 GLU A 1 -7.681 -12.198 6.061 1.00 1.00 H new ATOM 0 H3 GLU A 1 -6.560 -11.525 4.977 1.00 1.00 H new ATOM 0 HA GLU A 1 -6.278 -11.925 7.906 1.00 1.00 H new ATOM 0 HB2 GLU A 1 -3.901 -11.090 7.536 1.00 1.00 H new ATOM 0 HB3 GLU A 1 -4.194 -12.734 7.006 1.00 1.00 H new ATOM 0 HG2 GLU A 1 -4.468 -10.360 5.106 1.00 1.00 H new ATOM 0 HG3 GLU A 1 -2.934 -11.173 5.351 1.00 1.00 H new ATOM 18 N LEU A 2 -5.610 -9.263 7.900 1.00 1.00 N ATOM 19 CA LEU A 2 -5.816 -7.825 8.020 1.00 1.00 C ATOM 20 C LEU A 2 -5.102 -7.091 6.890 1.00 1.00 C ATOM 21 O LEU A 2 -4.058 -7.533 6.414 1.00 1.00 O ATOM 22 CB LEU A 2 -5.281 -7.329 9.366 1.00 1.00 C ATOM 23 CG LEU A 2 -6.020 -8.023 10.519 1.00 1.00 C ATOM 24 CD1 LEU A 2 -5.378 -7.605 11.846 1.00 1.00 C ATOM 25 CD2 LEU A 2 -7.508 -7.622 10.518 1.00 1.00 C ATOM 0 H LEU A 2 -4.937 -9.651 8.561 1.00 1.00 H new ATOM 0 HA LEU A 2 -6.885 -7.623 7.958 1.00 1.00 H new ATOM 0 HB2 LEU A 2 -4.212 -7.529 9.437 1.00 1.00 H new ATOM 0 HB3 LEU A 2 -5.408 -6.249 9.441 1.00 1.00 H new ATOM 0 HG LEU A 2 -5.948 -9.103 10.394 1.00 1.00 H new ATOM 0 HD11 LEU A 2 -5.897 -8.093 12.671 1.00 1.00 H new ATOM 0 HD12 LEU A 2 -4.329 -7.900 11.852 1.00 1.00 H new ATOM 0 HD13 LEU A 2 -5.451 -6.524 11.961 1.00 1.00 H new ATOM 0 HD21 LEU A 2 -8.020 -8.121 11.341 1.00 1.00 H new ATOM 0 HD22 LEU A 2 -7.594 -6.542 10.639 1.00 1.00 H new ATOM 0 HD23 LEU A 2 -7.964 -7.919 9.573 1.00 1.00 H new ATOM 37 N TYR A 3 -5.670 -5.966 6.465 1.00 1.00 N ATOM 38 CA TYR A 3 -5.072 -5.181 5.389 1.00 1.00 C ATOM 39 C TYR A 3 -3.930 -4.326 5.929 1.00 1.00 C ATOM 40 O TYR A 3 -4.040 -3.733 7.002 1.00 1.00 O ATOM 41 CB TYR A 3 -6.131 -4.278 4.755 1.00 1.00 C ATOM 42 CG TYR A 3 -7.175 -5.126 4.070 1.00 1.00 C ATOM 43 CD1 TYR A 3 -6.923 -5.654 2.798 1.00 1.00 C ATOM 44 CD2 TYR A 3 -8.396 -5.387 4.706 1.00 1.00 C ATOM 45 CE1 TYR A 3 -7.891 -6.440 2.162 1.00 1.00 C ATOM 46 CE2 TYR A 3 -9.364 -6.173 4.069 1.00 1.00 C ATOM 47 CZ TYR A 3 -9.112 -6.700 2.796 1.00 1.00 C ATOM 48 OH TYR A 3 -10.066 -7.475 2.168 1.00 1.00 O ATOM 0 H TYR A 3 -6.535 -5.580 6.844 1.00 1.00 H new ATOM 0 HA TYR A 3 -4.679 -5.864 4.636 1.00 1.00 H new ATOM 0 HB2 TYR A 3 -6.597 -3.656 5.519 1.00 1.00 H new ATOM 0 HB3 TYR A 3 -5.666 -3.604 4.035 1.00 1.00 H new ATOM 0 HD1 TYR A 3 -5.982 -5.455 2.307 1.00 1.00 H new ATOM 0 HD2 TYR A 3 -8.591 -4.982 5.688 1.00 1.00 H new ATOM 0 HE1 TYR A 3 -7.696 -6.847 1.181 1.00 1.00 H new ATOM 0 HE2 TYR A 3 -10.305 -6.373 4.559 1.00 1.00 H new ATOM 0 HH TYR A 3 -10.853 -7.558 2.746 1.00 1.00 H new ATOM 58 N GLU A 4 -2.832 -4.270 5.179 1.00 1.00 N ATOM 59 CA GLU A 4 -1.667 -3.488 5.589 1.00 1.00 C ATOM 60 C GLU A 4 -1.745 -2.070 5.032 1.00 1.00 C ATOM 61 O GLU A 4 -2.270 -1.849 3.939 1.00 1.00 O ATOM 62 CB GLU A 4 -0.386 -4.156 5.084 1.00 1.00 C ATOM 63 CG GLU A 4 -0.187 -5.492 5.804 1.00 1.00 C ATOM 64 CD GLU A 4 1.061 -6.189 5.270 1.00 1.00 C ATOM 65 OE1 GLU A 4 1.725 -5.605 4.428 1.00 1.00 O ATOM 66 OE2 GLU A 4 1.334 -7.293 5.710 1.00 1.00 O ATOM 0 H GLU A 4 -2.724 -4.754 4.288 1.00 1.00 H new ATOM 0 HA GLU A 4 -1.655 -3.441 6.678 1.00 1.00 H new ATOM 0 HB2 GLU A 4 -0.447 -4.317 4.008 1.00 1.00 H new ATOM 0 HB3 GLU A 4 0.470 -3.505 5.261 1.00 1.00 H new ATOM 0 HG2 GLU A 4 -0.090 -5.326 6.877 1.00 1.00 H new ATOM 0 HG3 GLU A 4 -1.060 -6.128 5.657 1.00 1.00 H new ATOM 73 N ASN A 5 -1.213 -1.115 5.787 1.00 1.00 N ATOM 74 CA ASN A 5 -1.220 0.278 5.358 1.00 1.00 C ATOM 75 C ASN A 5 -0.159 0.508 4.285 1.00 1.00 C ATOM 76 O ASN A 5 0.843 -0.205 4.228 1.00 1.00 O ATOM 77 CB ASN A 5 -0.942 1.191 6.554 1.00 1.00 C ATOM 78 CG ASN A 5 0.449 0.907 7.111 1.00 1.00 C ATOM 79 OD1 ASN A 5 1.109 -0.039 6.682 1.00 1.00 O ATOM 80 ND2 ASN A 5 0.937 1.674 8.048 1.00 1.00 N ATOM 0 H ASN A 5 -0.774 -1.279 6.693 1.00 1.00 H new ATOM 0 HA ASN A 5 -2.201 0.510 4.943 1.00 1.00 H new ATOM 0 HB2 ASN A 5 -1.015 2.235 6.250 1.00 1.00 H new ATOM 0 HB3 ASN A 5 -1.693 1.030 7.328 1.00 1.00 H new ATOM 0 HD21 ASN A 5 1.866 1.490 8.425 1.00 1.00 H new ATOM 0 HD22 ASN A 5 0.389 2.458 8.403 1.00 1.00 H new ATOM 87 N LYS A 6 -0.386 1.505 3.436 1.00 1.00 N ATOM 88 CA LYS A 6 0.561 1.815 2.371 1.00 1.00 C ATOM 89 C LYS A 6 1.761 2.577 2.934 1.00 1.00 C ATOM 90 O LYS A 6 1.615 3.327 3.899 1.00 1.00 O ATOM 91 CB LYS A 6 -0.114 2.687 1.305 1.00 1.00 C ATOM 92 CG LYS A 6 -1.041 1.831 0.435 1.00 1.00 C ATOM 93 CD LYS A 6 -2.089 1.136 1.316 1.00 1.00 C ATOM 94 CE LYS A 6 -3.261 0.665 0.449 1.00 1.00 C ATOM 95 NZ LYS A 6 -4.070 -0.331 1.206 1.00 1.00 N ATOM 0 H LYS A 6 -1.209 2.107 3.463 1.00 1.00 H new ATOM 0 HA LYS A 6 0.895 0.877 1.928 1.00 1.00 H new ATOM 0 HB2 LYS A 6 -0.684 3.484 1.783 1.00 1.00 H new ATOM 0 HB3 LYS A 6 0.642 3.165 0.683 1.00 1.00 H new ATOM 0 HG2 LYS A 6 -1.535 2.456 -0.309 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -0.459 1.087 -0.109 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -1.640 0.286 1.830 1.00 1.00 H new ATOM 0 HD3 LYS A 6 -2.445 1.822 2.084 1.00 1.00 H new ATOM 0 HE2 LYS A 6 -3.882 1.515 0.166 1.00 1.00 H new ATOM 0 HE3 LYS A 6 -2.889 0.221 -0.474 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 -4.866 -0.651 0.618 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 -3.474 -1.146 1.455 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 -4.436 0.108 2.075 1.00 1.00 H new ATOM 109 N PRO A 7 2.924 2.443 2.344 1.00 1.00 N ATOM 110 CA PRO A 7 4.127 3.183 2.799 1.00 1.00 C ATOM 111 C PRO A 7 4.153 4.553 2.130 1.00 1.00 C ATOM 112 O PRO A 7 3.302 5.399 2.406 1.00 1.00 O ATOM 113 CB PRO A 7 5.260 2.296 2.303 1.00 1.00 C ATOM 114 CG PRO A 7 4.759 1.821 0.982 1.00 1.00 C ATOM 115 CD PRO A 7 3.252 1.586 1.179 1.00 1.00 C ATOM 0 HA PRO A 7 4.176 3.366 3.872 1.00 1.00 H new ATOM 0 HB2 PRO A 7 6.193 2.850 2.205 1.00 1.00 H new ATOM 0 HB3 PRO A 7 5.451 1.467 2.984 1.00 1.00 H new ATOM 0 HG2 PRO A 7 4.943 2.561 0.203 1.00 1.00 H new ATOM 0 HG3 PRO A 7 5.263 0.904 0.677 1.00 1.00 H new ATOM 0 HD2 PRO A 7 2.681 1.872 0.296 1.00 1.00 H new ATOM 0 HD3 PRO A 7 3.031 0.537 1.376 1.00 1.00 H new ATOM 123 N ARG A 8 5.092 4.750 1.209 1.00 1.00 N ATOM 124 CA ARG A 8 5.159 6.000 0.470 1.00 1.00 C ATOM 125 C ARG A 8 4.209 5.891 -0.720 1.00 1.00 C ATOM 126 O ARG A 8 2.991 5.861 -0.548 1.00 1.00 O ATOM 127 CB ARG A 8 6.600 6.269 0.017 1.00 1.00 C ATOM 128 CG ARG A 8 6.707 7.650 -0.644 1.00 1.00 C ATOM 129 CD ARG A 8 8.160 7.904 -1.043 1.00 1.00 C ATOM 130 NE ARG A 8 8.577 6.938 -2.054 1.00 1.00 N ATOM 131 CZ ARG A 8 9.831 6.895 -2.493 1.00 1.00 C ATOM 132 NH1 ARG A 8 10.717 7.734 -2.028 1.00 1.00 N ATOM 133 NH2 ARG A 8 10.176 6.014 -3.392 1.00 1.00 N ATOM 0 H ARG A 8 5.808 4.067 0.961 1.00 1.00 H new ATOM 0 HA ARG A 8 4.859 6.839 1.098 1.00 1.00 H new ATOM 0 HB2 ARG A 8 7.272 6.216 0.873 1.00 1.00 H new ATOM 0 HB3 ARG A 8 6.917 5.498 -0.685 1.00 1.00 H new ATOM 0 HG2 ARG A 8 6.063 7.697 -1.522 1.00 1.00 H new ATOM 0 HG3 ARG A 8 6.366 8.423 0.044 1.00 1.00 H new ATOM 0 HD2 ARG A 8 8.267 8.917 -1.430 1.00 1.00 H new ATOM 0 HD3 ARG A 8 8.805 7.827 -0.167 1.00 1.00 H new ATOM 0 HE ARG A 8 7.893 6.283 -2.431 1.00 1.00 H new ATOM 0 HH11 ARG A 8 10.447 8.424 -1.327 1.00 1.00 H new ATOM 0 HH12 ARG A 8 11.679 7.699 -2.366 1.00 1.00 H new ATOM 0 HH21 ARG A 8 9.484 5.360 -3.757 1.00 1.00 H new ATOM 0 HH22 ARG A 8 11.138 5.980 -3.730 1.00 1.00 H new ATOM 147 N ARG A 9 4.775 5.775 -1.919 1.00 1.00 N ATOM 148 CA ARG A 9 3.977 5.601 -3.126 1.00 1.00 C ATOM 149 C ARG A 9 3.937 4.103 -3.446 1.00 1.00 C ATOM 150 O ARG A 9 4.963 3.535 -3.818 1.00 1.00 O ATOM 151 CB ARG A 9 4.616 6.363 -4.295 1.00 1.00 C ATOM 152 CG ARG A 9 4.262 7.850 -4.202 1.00 1.00 C ATOM 153 CD ARG A 9 4.875 8.596 -5.389 1.00 1.00 C ATOM 154 NE ARG A 9 6.329 8.530 -5.330 1.00 1.00 N ATOM 155 CZ ARG A 9 7.076 8.869 -6.377 1.00 1.00 C ATOM 156 NH1 ARG A 9 6.506 9.254 -7.485 1.00 1.00 N ATOM 157 NH2 ARG A 9 8.377 8.810 -6.296 1.00 1.00 N ATOM 0 H ARG A 9 5.782 5.799 -2.079 1.00 1.00 H new ATOM 0 HA ARG A 9 2.970 5.989 -2.973 1.00 1.00 H new ATOM 0 HB2 ARG A 9 5.698 6.236 -4.275 1.00 1.00 H new ATOM 0 HB3 ARG A 9 4.264 5.955 -5.242 1.00 1.00 H new ATOM 0 HG2 ARG A 9 3.179 7.977 -4.199 1.00 1.00 H new ATOM 0 HG3 ARG A 9 4.635 8.266 -3.266 1.00 1.00 H new ATOM 0 HD2 ARG A 9 4.522 8.160 -6.323 1.00 1.00 H new ATOM 0 HD3 ARG A 9 4.551 9.637 -5.380 1.00 1.00 H new ATOM 0 HE ARG A 9 6.782 8.218 -4.471 1.00 1.00 H new ATOM 0 HH11 ARG A 9 5.489 9.295 -7.548 1.00 1.00 H new ATOM 0 HH12 ARG A 9 7.077 9.514 -8.289 1.00 1.00 H new ATOM 0 HH21 ARG A 9 8.821 8.504 -5.430 1.00 1.00 H new ATOM 0 HH22 ARG A 9 8.950 9.070 -7.099 1.00 1.00 H new ATOM 171 N PRO A 10 2.818 3.428 -3.287 1.00 1.00 N ATOM 172 CA PRO A 10 2.762 1.964 -3.551 1.00 1.00 C ATOM 173 C PRO A 10 2.770 1.656 -5.049 1.00 1.00 C ATOM 174 O PRO A 10 3.825 1.651 -5.681 1.00 1.00 O ATOM 175 CB PRO A 10 1.454 1.529 -2.877 1.00 1.00 C ATOM 176 CG PRO A 10 0.573 2.734 -2.938 1.00 1.00 C ATOM 177 CD PRO A 10 1.504 3.953 -2.862 1.00 1.00 C ATOM 0 HA PRO A 10 3.629 1.430 -3.162 1.00 1.00 H new ATOM 0 HB2 PRO A 10 1.004 0.683 -3.397 1.00 1.00 H new ATOM 0 HB3 PRO A 10 1.625 1.216 -1.847 1.00 1.00 H new ATOM 0 HG2 PRO A 10 -0.007 2.745 -3.861 1.00 1.00 H new ATOM 0 HG3 PRO A 10 -0.139 2.737 -2.113 1.00 1.00 H new ATOM 0 HD2 PRO A 10 1.164 4.756 -3.517 1.00 1.00 H new ATOM 0 HD3 PRO A 10 1.545 4.361 -1.852 1.00 1.00 H new ATOM 185 N TYR A 11 1.588 1.408 -5.615 1.00 1.00 N ATOM 186 CA TYR A 11 1.469 1.109 -7.045 1.00 1.00 C ATOM 187 C TYR A 11 0.901 2.316 -7.784 1.00 1.00 C ATOM 188 O TYR A 11 -0.170 2.816 -7.439 1.00 1.00 O ATOM 189 CB TYR A 11 0.539 -0.087 -7.248 1.00 1.00 C ATOM 190 CG TYR A 11 1.152 -1.319 -6.622 1.00 1.00 C ATOM 191 CD1 TYR A 11 2.128 -2.044 -7.313 1.00 1.00 C ATOM 192 CD2 TYR A 11 0.737 -1.736 -5.352 1.00 1.00 C ATOM 193 CE1 TYR A 11 2.691 -3.189 -6.733 1.00 1.00 C ATOM 194 CE2 TYR A 11 1.299 -2.879 -4.771 1.00 1.00 C ATOM 195 CZ TYR A 11 2.276 -3.605 -5.461 1.00 1.00 C ATOM 196 OH TYR A 11 2.827 -4.734 -4.890 1.00 1.00 O ATOM 0 H TYR A 11 0.702 1.408 -5.109 1.00 1.00 H new ATOM 0 HA TYR A 11 2.458 0.875 -7.439 1.00 1.00 H new ATOM 0 HB2 TYR A 11 -0.433 0.116 -6.799 1.00 1.00 H new ATOM 0 HB3 TYR A 11 0.371 -0.253 -8.312 1.00 1.00 H new ATOM 0 HD1 TYR A 11 2.448 -1.722 -8.293 1.00 1.00 H new ATOM 0 HD2 TYR A 11 -0.017 -1.176 -4.820 1.00 1.00 H new ATOM 0 HE1 TYR A 11 3.444 -3.750 -7.266 1.00 1.00 H new ATOM 0 HE2 TYR A 11 0.979 -3.200 -3.791 1.00 1.00 H new ATOM 0 HH TYR A 11 2.429 -4.881 -4.006 1.00 1.00 H new ATOM 206 N ILE A 12 1.624 2.783 -8.801 1.00 1.00 N ATOM 207 CA ILE A 12 1.182 3.936 -9.583 1.00 1.00 C ATOM 208 C ILE A 12 1.620 3.799 -11.038 1.00 1.00 C ATOM 209 O ILE A 12 2.711 3.304 -11.324 1.00 1.00 O ATOM 210 CB ILE A 12 1.770 5.219 -8.992 1.00 1.00 C ATOM 211 CG1 ILE A 12 1.204 6.431 -9.737 1.00 1.00 C ATOM 212 CG2 ILE A 12 3.292 5.197 -9.137 1.00 1.00 C ATOM 213 CD1 ILE A 12 1.538 7.707 -8.963 1.00 1.00 C ATOM 0 H ILE A 12 2.513 2.383 -9.101 1.00 1.00 H new ATOM 0 HA ILE A 12 0.094 3.981 -9.547 1.00 1.00 H new ATOM 0 HB ILE A 12 1.507 5.286 -7.936 1.00 1.00 H new ATOM 0 HG12 ILE A 12 1.623 6.482 -10.742 1.00 1.00 H new ATOM 0 HG13 ILE A 12 0.124 6.332 -9.847 1.00 1.00 H new ATOM 0 HG21 ILE A 12 3.711 6.111 -8.716 1.00 1.00 H new ATOM 0 HG22 ILE A 12 3.696 4.335 -8.606 1.00 1.00 H new ATOM 0 HG23 ILE A 12 3.556 5.129 -10.192 1.00 1.00 H new ATOM 0 HD11 ILE A 12 1.135 8.570 -9.493 1.00 1.00 H new ATOM 0 HD12 ILE A 12 1.097 7.655 -7.967 1.00 1.00 H new ATOM 0 HD13 ILE A 12 2.620 7.807 -8.876 1.00 1.00 H new ATOM 225 N LEU A 13 0.763 4.244 -11.953 1.00 1.00 N ATOM 226 CA LEU A 13 1.062 4.177 -13.385 1.00 1.00 C ATOM 227 C LEU A 13 0.538 5.421 -14.095 1.00 1.00 C ATOM 228 O LEU A 13 1.069 5.751 -15.142 1.00 1.00 O ATOM 229 CB LEU A 13 0.423 2.918 -13.990 1.00 1.00 C ATOM 230 CG LEU A 13 0.651 2.869 -15.510 1.00 1.00 C ATOM 231 CD1 LEU A 13 2.151 2.943 -15.830 1.00 1.00 C ATOM 232 CD2 LEU A 13 0.076 1.555 -16.051 1.00 1.00 C ATOM 233 OXT LEU A 13 -0.390 6.024 -13.583 1.00 1.00 O ATOM 0 H LEU A 13 -0.144 4.655 -11.731 1.00 1.00 H new ATOM 0 HA LEU A 13 2.143 4.130 -13.518 1.00 1.00 H new ATOM 0 HB2 LEU A 13 0.848 2.029 -13.525 1.00 1.00 H new ATOM 0 HB3 LEU A 13 -0.646 2.909 -13.777 1.00 1.00 H new ATOM 0 HG LEU A 13 0.155 3.719 -15.977 1.00 1.00 H new ATOM 0 HD11 LEU A 13 2.295 2.907 -16.910 1.00 1.00 H new ATOM 0 HD12 LEU A 13 2.561 3.875 -15.440 1.00 1.00 H new ATOM 0 HD13 LEU A 13 2.664 2.100 -15.367 1.00 1.00 H new ATOM 0 HD21 LEU A 13 0.231 1.507 -17.129 1.00 1.00 H new ATOM 0 HD22 LEU A 13 0.579 0.714 -15.574 1.00 1.00 H new ATOM 0 HD23 LEU A 13 -0.991 1.509 -15.835 1.00 1.00 H new TER 245 LEU A 13