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+ -109:sc= 0.0903 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -0.0116 K(o=-0.012,f=-1.5!) 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 -5.930 -11.112 8.641 1.00 1.00 N ATOM 2 CA GLU A 1 -5.598 -10.589 7.286 1.00 1.00 C ATOM 3 C GLU A 1 -4.799 -9.303 7.433 1.00 1.00 C ATOM 4 O GLU A 1 -4.903 -8.601 8.439 1.00 1.00 O ATOM 5 CB GLU A 1 -6.891 -10.329 6.514 1.00 1.00 C ATOM 6 CG GLU A 1 -6.568 -9.959 5.064 1.00 1.00 C ATOM 7 CD GLU A 1 -7.863 -9.776 4.281 1.00 1.00 C ATOM 8 OE1 GLU A 1 -8.906 -9.718 4.911 1.00 1.00 O ATOM 9 OE2 GLU A 1 -7.794 -9.687 3.066 1.00 1.00 O ATOM 0 H1 GLU A 1 -5.373 -11.970 8.828 1.00 1.00 H new ATOM 0 H2 GLU A 1 -5.706 -10.391 9.356 1.00 1.00 H new ATOM 0 H3 GLU A 1 -6.944 -11.341 8.686 1.00 1.00 H new ATOM 0 HA GLU A 1 -5.002 -11.318 6.737 1.00 1.00 H new ATOM 0 HB2 GLU A 1 -7.524 -11.216 6.540 1.00 1.00 H new ATOM 0 HB3 GLU A 1 -7.452 -9.523 6.988 1.00 1.00 H new ATOM 0 HG2 GLU A 1 -5.981 -9.041 5.035 1.00 1.00 H new ATOM 0 HG3 GLU A 1 -5.961 -10.740 4.605 1.00 1.00 H new ATOM 18 N LEU A 2 -3.993 -9.020 6.424 1.00 1.00 N ATOM 19 CA LEU A 2 -3.148 -7.838 6.427 1.00 1.00 C ATOM 20 C LEU A 2 -3.962 -6.600 6.062 1.00 1.00 C ATOM 21 O LEU A 2 -4.838 -6.656 5.197 1.00 1.00 O ATOM 22 CB LEU A 2 -2.009 -8.020 5.416 1.00 1.00 C ATOM 23 CG LEU A 2 -0.970 -9.060 5.902 1.00 1.00 C ATOM 24 CD1 LEU A 2 0.014 -8.421 6.888 1.00 1.00 C ATOM 25 CD2 LEU A 2 -1.643 -10.265 6.575 1.00 1.00 C ATOM 0 H LEU A 2 -3.906 -9.597 5.587 1.00 1.00 H new ATOM 0 HA LEU A 2 -2.735 -7.704 7.427 1.00 1.00 H new ATOM 0 HB2 LEU A 2 -2.421 -8.338 4.458 1.00 1.00 H new ATOM 0 HB3 LEU A 2 -1.515 -7.063 5.249 1.00 1.00 H new ATOM 0 HG LEU A 2 -0.433 -9.409 5.020 1.00 1.00 H new ATOM 0 HD11 LEU A 2 0.736 -9.168 7.218 1.00 1.00 H new ATOM 0 HD12 LEU A 2 0.539 -7.601 6.398 1.00 1.00 H new ATOM 0 HD13 LEU A 2 -0.532 -8.039 7.751 1.00 1.00 H new ATOM 0 HD21 LEU A 2 -0.880 -10.972 6.902 1.00 1.00 H new ATOM 0 HD22 LEU A 2 -2.217 -9.926 7.437 1.00 1.00 H new ATOM 0 HD23 LEU A 2 -2.310 -10.753 5.864 1.00 1.00 H new ATOM 37 N TYR A 3 -3.662 -5.485 6.720 1.00 1.00 N ATOM 38 CA TYR A 3 -4.360 -4.233 6.457 1.00 1.00 C ATOM 39 C TYR A 3 -3.879 -3.623 5.145 1.00 1.00 C ATOM 40 O TYR A 3 -2.686 -3.630 4.845 1.00 1.00 O ATOM 41 CB TYR A 3 -4.104 -3.250 7.600 1.00 1.00 C ATOM 42 CG TYR A 3 -4.780 -3.747 8.854 1.00 1.00 C ATOM 43 CD1 TYR A 3 -4.106 -4.625 9.711 1.00 1.00 C ATOM 44 CD2 TYR A 3 -6.083 -3.336 9.161 1.00 1.00 C ATOM 45 CE1 TYR A 3 -4.732 -5.091 10.872 1.00 1.00 C ATOM 46 CE2 TYR A 3 -6.710 -3.802 10.326 1.00 1.00 C ATOM 47 CZ TYR A 3 -6.034 -4.680 11.180 1.00 1.00 C ATOM 48 OH TYR A 3 -6.651 -5.143 12.324 1.00 1.00 O ATOM 0 H TYR A 3 -2.941 -5.423 7.439 1.00 1.00 H new ATOM 0 HA TYR A 3 -5.428 -4.437 6.382 1.00 1.00 H new ATOM 0 HB2 TYR A 3 -3.032 -3.144 7.770 1.00 1.00 H new ATOM 0 HB3 TYR A 3 -4.484 -2.263 7.336 1.00 1.00 H new ATOM 0 HD1 TYR A 3 -3.101 -4.943 9.475 1.00 1.00 H new ATOM 0 HD2 TYR A 3 -6.605 -2.660 8.500 1.00 1.00 H new ATOM 0 HE1 TYR A 3 -4.210 -5.769 11.531 1.00 1.00 H new ATOM 0 HE2 TYR A 3 -7.714 -3.483 10.564 1.00 1.00 H new ATOM 0 HH TYR A 3 -7.551 -4.760 12.388 1.00 1.00 H new ATOM 58 N GLU A 4 -4.816 -3.093 4.363 1.00 1.00 N ATOM 59 CA GLU A 4 -4.476 -2.479 3.086 1.00 1.00 C ATOM 60 C GLU A 4 -3.780 -1.138 3.304 1.00 1.00 C ATOM 61 O GLU A 4 -4.026 -0.172 2.581 1.00 1.00 O ATOM 62 CB GLU A 4 -5.744 -2.284 2.247 1.00 1.00 C ATOM 63 CG GLU A 4 -6.740 -1.405 3.007 1.00 1.00 C ATOM 64 CD GLU A 4 -7.990 -1.184 2.163 1.00 1.00 C ATOM 65 OE1 GLU A 4 -7.977 -1.572 1.005 1.00 1.00 O ATOM 66 OE2 GLU A 4 -8.943 -0.630 2.685 1.00 1.00 O ATOM 0 H GLU A 4 -5.810 -3.077 4.591 1.00 1.00 H new ATOM 0 HA GLU A 4 -3.793 -3.140 2.553 1.00 1.00 H new ATOM 0 HB2 GLU A 4 -5.492 -1.822 1.293 1.00 1.00 H new ATOM 0 HB3 GLU A 4 -6.195 -3.251 2.024 1.00 1.00 H new ATOM 0 HG2 GLU A 4 -7.008 -1.878 3.952 1.00 1.00 H new ATOM 0 HG3 GLU A 4 -6.281 -0.447 3.249 1.00 1.00 H new ATOM 73 N ASN A 5 -2.905 -1.090 4.304 1.00 1.00 N ATOM 74 CA ASN A 5 -2.172 0.135 4.610 1.00 1.00 C ATOM 75 C ASN A 5 -0.944 0.254 3.714 1.00 1.00 C ATOM 76 O ASN A 5 0.038 -0.468 3.887 1.00 1.00 O ATOM 77 CB ASN A 5 -1.743 0.128 6.079 1.00 1.00 C ATOM 78 CG ASN A 5 -1.083 1.454 6.441 1.00 1.00 C ATOM 79 OD1 ASN A 5 -1.306 2.463 5.773 1.00 1.00 O ATOM 80 ND2 ASN A 5 -0.276 1.511 7.466 1.00 1.00 N ATOM 0 H ASN A 5 -2.687 -1.879 4.913 1.00 1.00 H new ATOM 0 HA ASN A 5 -2.824 0.990 4.428 1.00 1.00 H new ATOM 0 HB2 ASN A 5 -2.610 -0.041 6.718 1.00 1.00 H new ATOM 0 HB3 ASN A 5 -1.049 -0.693 6.259 1.00 1.00 H new ATOM 0 HD21 ASN A 5 0.171 2.393 7.715 1.00 1.00 H new ATOM 0 HD22 ASN A 5 -0.093 0.673 8.018 1.00 1.00 H new ATOM 87 N LYS A 6 -1.013 1.167 2.750 1.00 1.00 N ATOM 88 CA LYS A 6 0.093 1.369 1.819 1.00 1.00 C ATOM 89 C LYS A 6 1.350 1.801 2.578 1.00 1.00 C ATOM 90 O LYS A 6 1.253 2.372 3.665 1.00 1.00 O ATOM 91 CB LYS A 6 -0.276 2.449 0.773 1.00 1.00 C ATOM 92 CG LYS A 6 -1.800 2.534 0.641 1.00 1.00 C ATOM 93 CD LYS A 6 -2.177 3.292 -0.636 1.00 1.00 C ATOM 94 CE LYS A 6 -3.652 3.707 -0.577 1.00 1.00 C ATOM 95 NZ LYS A 6 -3.779 4.970 0.202 1.00 1.00 N ATOM 0 H LYS A 6 -1.817 1.775 2.593 1.00 1.00 H new ATOM 0 HA LYS A 6 0.289 0.427 1.306 1.00 1.00 H new ATOM 0 HB2 LYS A 6 0.128 3.415 1.075 1.00 1.00 H new ATOM 0 HB3 LYS A 6 0.170 2.204 -0.191 1.00 1.00 H new ATOM 0 HG2 LYS A 6 -2.227 1.531 0.617 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -2.220 3.039 1.511 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -1.546 4.174 -0.746 1.00 1.00 H new ATOM 0 HD3 LYS A 6 -2.001 2.663 -1.509 1.00 1.00 H new ATOM 0 HE2 LYS A 6 -4.042 3.848 -1.585 1.00 1.00 H new ATOM 0 HE3 LYS A 6 -4.245 2.919 -0.113 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 -4.779 5.253 0.243 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 -3.421 4.820 1.167 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 -3.226 5.720 -0.260 1.00 1.00 H new ATOM 109 N PRO A 7 2.515 1.578 2.023 1.00 1.00 N ATOM 110 CA PRO A 7 3.787 1.996 2.660 1.00 1.00 C ATOM 111 C PRO A 7 4.109 3.425 2.243 1.00 1.00 C ATOM 112 O PRO A 7 3.374 4.355 2.575 1.00 1.00 O ATOM 113 CB PRO A 7 4.779 1.002 2.072 1.00 1.00 C ATOM 114 CG PRO A 7 4.318 0.870 0.662 1.00 1.00 C ATOM 115 CD PRO A 7 2.782 0.913 0.728 1.00 1.00 C ATOM 0 HA PRO A 7 3.782 1.993 3.750 1.00 1.00 H new ATOM 0 HB2 PRO A 7 5.803 1.371 2.130 1.00 1.00 H new ATOM 0 HB3 PRO A 7 4.754 0.047 2.597 1.00 1.00 H new ATOM 0 HG2 PRO A 7 4.707 1.679 0.044 1.00 1.00 H new ATOM 0 HG3 PRO A 7 4.666 -0.064 0.221 1.00 1.00 H new ATOM 0 HD2 PRO A 7 2.359 1.473 -0.106 1.00 1.00 H new ATOM 0 HD3 PRO A 7 2.350 -0.087 0.693 1.00 1.00 H new ATOM 123 N ARG A 8 5.176 3.597 1.472 1.00 1.00 N ATOM 124 CA ARG A 8 5.530 4.916 0.976 1.00 1.00 C ATOM 125 C ARG A 8 4.749 5.184 -0.302 1.00 1.00 C ATOM 126 O ARG A 8 3.568 5.530 -0.266 1.00 1.00 O ATOM 127 CB ARG A 8 7.040 5.009 0.726 1.00 1.00 C ATOM 128 CG ARG A 8 7.405 6.430 0.287 1.00 1.00 C ATOM 129 CD ARG A 8 8.925 6.553 0.171 1.00 1.00 C ATOM 130 NE ARG A 8 9.422 5.741 -0.932 1.00 1.00 N ATOM 131 CZ ARG A 8 10.725 5.620 -1.165 1.00 1.00 C ATOM 132 NH1 ARG A 8 11.584 6.232 -0.395 1.00 1.00 N ATOM 133 NH2 ARG A 8 11.144 4.885 -2.158 1.00 1.00 N ATOM 0 H ARG A 8 5.803 2.847 1.181 1.00 1.00 H new ATOM 0 HA ARG A 8 5.274 5.670 1.720 1.00 1.00 H new ATOM 0 HB2 ARG A 8 7.585 4.747 1.633 1.00 1.00 H new ATOM 0 HB3 ARG A 8 7.336 4.294 -0.042 1.00 1.00 H new ATOM 0 HG2 ARG A 8 6.937 6.658 -0.671 1.00 1.00 H new ATOM 0 HG3 ARG A 8 7.025 7.154 1.008 1.00 1.00 H new ATOM 0 HD2 ARG A 8 9.200 7.596 0.015 1.00 1.00 H new ATOM 0 HD3 ARG A 8 9.393 6.236 1.103 1.00 1.00 H new ATOM 0 HE ARG A 8 8.758 5.257 -1.536 1.00 1.00 H new ATOM 0 HH11 ARG A 8 11.255 6.802 0.384 1.00 1.00 H new ATOM 0 HH12 ARG A 8 12.584 6.140 -0.573 1.00 1.00 H new ATOM 0 HH21 ARG A 8 10.472 4.403 -2.755 1.00 1.00 H new ATOM 0 HH22 ARG A 8 12.144 4.792 -2.337 1.00 1.00 H new ATOM 147 N ARG A 9 5.408 4.974 -1.439 1.00 1.00 N ATOM 148 CA ARG A 9 4.768 5.141 -2.734 1.00 1.00 C ATOM 149 C ARG A 9 4.317 3.761 -3.223 1.00 1.00 C ATOM 150 O ARG A 9 5.163 2.930 -3.550 1.00 1.00 O ATOM 151 CB ARG A 9 5.757 5.741 -3.742 1.00 1.00 C ATOM 152 CG ARG A 9 5.021 6.108 -5.044 1.00 1.00 C ATOM 153 CD ARG A 9 4.322 7.479 -4.914 1.00 1.00 C ATOM 154 NE ARG A 9 5.082 8.494 -5.633 1.00 1.00 N ATOM 155 CZ ARG A 9 5.018 8.586 -6.958 1.00 1.00 C ATOM 156 NH1 ARG A 9 4.272 7.757 -7.635 1.00 1.00 N ATOM 157 NH2 ARG A 9 5.702 9.505 -7.584 1.00 1.00 N ATOM 0 H ARG A 9 6.386 4.688 -1.486 1.00 1.00 H new ATOM 0 HA ARG A 9 3.916 5.814 -2.642 1.00 1.00 H new ATOM 0 HB2 ARG A 9 6.228 6.628 -3.318 1.00 1.00 H new ATOM 0 HB3 ARG A 9 6.553 5.027 -3.953 1.00 1.00 H new ATOM 0 HG2 ARG A 9 5.729 6.133 -5.872 1.00 1.00 H new ATOM 0 HG3 ARG A 9 4.284 5.340 -5.279 1.00 1.00 H new ATOM 0 HD2 ARG A 9 3.309 7.420 -5.313 1.00 1.00 H new ATOM 0 HD3 ARG A 9 4.235 7.754 -3.863 1.00 1.00 H new ATOM 0 HE ARG A 9 5.672 9.143 -5.112 1.00 1.00 H new ATOM 0 HH11 ARG A 9 3.737 7.038 -7.148 1.00 1.00 H new ATOM 0 HH12 ARG A 9 4.223 7.828 -8.651 1.00 1.00 H new ATOM 0 HH21 ARG A 9 6.286 10.154 -7.057 1.00 1.00 H new ATOM 0 HH22 ARG A 9 5.652 9.574 -8.600 1.00 1.00 H new ATOM 171 N PRO A 10 3.035 3.468 -3.270 1.00 1.00 N ATOM 172 CA PRO A 10 2.574 2.126 -3.717 1.00 1.00 C ATOM 173 C PRO A 10 2.727 1.956 -5.227 1.00 1.00 C ATOM 174 O PRO A 10 2.542 0.865 -5.766 1.00 1.00 O ATOM 175 CB PRO A 10 1.103 2.075 -3.280 1.00 1.00 C ATOM 176 CG PRO A 10 0.653 3.501 -3.253 1.00 1.00 C ATOM 177 CD PRO A 10 1.895 4.345 -2.925 1.00 1.00 C ATOM 0 HA PRO A 10 3.161 1.315 -3.285 1.00 1.00 H new ATOM 0 HB2 PRO A 10 0.505 1.487 -3.976 1.00 1.00 H new ATOM 0 HB3 PRO A 10 0.999 1.611 -2.299 1.00 1.00 H new ATOM 0 HG2 PRO A 10 0.229 3.792 -4.214 1.00 1.00 H new ATOM 0 HG3 PRO A 10 -0.125 3.648 -2.504 1.00 1.00 H new ATOM 0 HD2 PRO A 10 1.913 5.268 -3.505 1.00 1.00 H new ATOM 0 HD3 PRO A 10 1.916 4.629 -1.873 1.00 1.00 H new ATOM 185 N TYR A 11 3.059 3.053 -5.900 1.00 1.00 N ATOM 186 CA TYR A 11 3.235 3.040 -7.348 1.00 1.00 C ATOM 187 C TYR A 11 1.974 2.528 -8.038 1.00 1.00 C ATOM 188 O TYR A 11 2.015 1.553 -8.789 1.00 1.00 O ATOM 189 CB TYR A 11 4.424 2.155 -7.726 1.00 1.00 C ATOM 190 CG TYR A 11 5.689 2.723 -7.128 1.00 1.00 C ATOM 191 CD1 TYR A 11 6.354 3.772 -7.774 1.00 1.00 C ATOM 192 CD2 TYR A 11 6.202 2.199 -5.935 1.00 1.00 C ATOM 193 CE1 TYR A 11 7.531 4.299 -7.230 1.00 1.00 C ATOM 194 CE2 TYR A 11 7.382 2.724 -5.392 1.00 1.00 C ATOM 195 CZ TYR A 11 8.044 3.776 -6.037 1.00 1.00 C ATOM 196 OH TYR A 11 9.205 4.290 -5.496 1.00 1.00 O ATOM 0 H TYR A 11 3.212 3.963 -5.465 1.00 1.00 H new ATOM 0 HA TYR A 11 3.426 4.061 -7.679 1.00 1.00 H new ATOM 0 HB2 TYR A 11 4.263 1.139 -7.365 1.00 1.00 H new ATOM 0 HB3 TYR A 11 4.517 2.097 -8.810 1.00 1.00 H new ATOM 0 HD1 TYR A 11 5.958 4.175 -8.694 1.00 1.00 H new ATOM 0 HD2 TYR A 11 5.689 1.391 -5.434 1.00 1.00 H new ATOM 0 HE1 TYR A 11 8.043 5.108 -7.730 1.00 1.00 H new ATOM 0 HE2 TYR A 11 7.782 2.317 -4.475 1.00 1.00 H new ATOM 0 HH TYR A 11 9.419 3.813 -4.667 1.00 1.00 H new ATOM 206 N ILE A 12 0.856 3.199 -7.780 1.00 1.00 N ATOM 207 CA ILE A 12 -0.415 2.813 -8.381 1.00 1.00 C ATOM 208 C ILE A 12 -0.384 3.023 -9.893 1.00 1.00 C ATOM 209 O ILE A 12 -0.881 2.194 -10.654 1.00 1.00 O ATOM 210 CB ILE A 12 -1.558 3.632 -7.764 1.00 1.00 C ATOM 211 CG1 ILE A 12 -2.901 3.041 -8.202 1.00 1.00 C ATOM 212 CG2 ILE A 12 -1.471 5.089 -8.231 1.00 1.00 C ATOM 213 CD1 ILE A 12 -4.032 3.705 -7.415 1.00 1.00 C ATOM 0 H ILE A 12 0.804 4.009 -7.162 1.00 1.00 H new ATOM 0 HA ILE A 12 -0.582 1.755 -8.182 1.00 1.00 H new ATOM 0 HB ILE A 12 -1.475 3.598 -6.678 1.00 1.00 H new ATOM 0 HG12 ILE A 12 -3.047 3.197 -9.271 1.00 1.00 H new ATOM 0 HG13 ILE A 12 -2.909 1.964 -8.032 1.00 1.00 H new ATOM 0 HG21 ILE A 12 -2.286 5.662 -7.788 1.00 1.00 H new ATOM 0 HG22 ILE A 12 -0.517 5.514 -7.920 1.00 1.00 H new ATOM 0 HG23 ILE A 12 -1.548 5.128 -9.318 1.00 1.00 H new ATOM 0 HD11 ILE A 12 -4.988 3.284 -7.727 1.00 1.00 H new ATOM 0 HD12 ILE A 12 -3.887 3.527 -6.349 1.00 1.00 H new ATOM 0 HD13 ILE A 12 -4.028 4.778 -7.607 1.00 1.00 H new ATOM 225 N LEU A 13 0.197 4.141 -10.318 1.00 1.00 N ATOM 226 CA LEU A 13 0.283 4.457 -11.739 1.00 1.00 C ATOM 227 C LEU A 13 0.841 3.269 -12.518 1.00 1.00 C ATOM 228 O LEU A 13 1.977 2.900 -12.266 1.00 1.00 O ATOM 229 CB LEU A 13 1.173 5.689 -11.943 1.00 1.00 C ATOM 230 CG LEU A 13 1.275 6.038 -13.437 1.00 1.00 C ATOM 231 CD1 LEU A 13 -0.127 6.296 -14.021 1.00 1.00 C ATOM 232 CD2 LEU A 13 2.140 7.294 -13.606 1.00 1.00 C ATOM 233 OXT LEU A 13 0.123 2.744 -13.352 1.00 1.00 O ATOM 0 H LEU A 13 0.613 4.840 -9.702 1.00 1.00 H new ATOM 0 HA LEU A 13 -0.718 4.673 -12.113 1.00 1.00 H new ATOM 0 HB2 LEU A 13 0.763 6.536 -11.393 1.00 1.00 H new ATOM 0 HB3 LEU A 13 2.167 5.498 -11.539 1.00 1.00 H new ATOM 0 HG LEU A 13 1.730 5.202 -13.968 1.00 1.00 H new ATOM 0 HD11 LEU A 13 -0.041 6.542 -15.079 1.00 1.00 H new ATOM 0 HD12 LEU A 13 -0.740 5.402 -13.905 1.00 1.00 H new ATOM 0 HD13 LEU A 13 -0.594 7.127 -13.492 1.00 1.00 H new ATOM 0 HD21 LEU A 13 2.215 7.545 -14.664 1.00 1.00 H new ATOM 0 HD22 LEU A 13 1.684 8.125 -13.068 1.00 1.00 H new ATOM 0 HD23 LEU A 13 3.137 7.106 -13.206 1.00 1.00 H new TER 245 LEU A 13