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+ 137:sc= 0.0586 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -5.1! C(o=-5.1!,f=-7.1!) USER MOD Single : A 6 LYS NZ :NH3+ 163:sc= -0.0183 (180deg=-0.363) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -2.981 -5.272 7.161 1.00 1.00 N ATOM 2 CA GLU A 1 -1.755 -5.043 7.974 1.00 1.00 C ATOM 3 C GLU A 1 -1.769 -3.613 8.505 1.00 1.00 C ATOM 4 O GLU A 1 -2.280 -2.705 7.848 1.00 1.00 O ATOM 5 CB GLU A 1 -0.518 -5.256 7.099 1.00 1.00 C ATOM 6 CG GLU A 1 0.739 -5.191 7.970 1.00 1.00 C ATOM 7 CD GLU A 1 1.982 -5.382 7.108 1.00 1.00 C ATOM 8 OE1 GLU A 1 2.081 -4.715 6.092 1.00 1.00 O ATOM 9 OE2 GLU A 1 2.816 -6.192 7.476 1.00 1.00 O ATOM 0 H1 GLU A 1 -2.732 -5.792 6.296 1.00 1.00 H new ATOM 0 H2 GLU A 1 -3.665 -5.827 7.713 1.00 1.00 H new ATOM 0 H3 GLU A 1 -3.404 -4.357 6.905 1.00 1.00 H new ATOM 0 HA GLU A 1 -1.729 -5.742 8.810 1.00 1.00 H new ATOM 0 HB2 GLU A 1 -0.576 -6.222 6.597 1.00 1.00 H new ATOM 0 HB3 GLU A 1 -0.474 -4.494 6.321 1.00 1.00 H new ATOM 0 HG2 GLU A 1 0.786 -4.230 8.483 1.00 1.00 H new ATOM 0 HG3 GLU A 1 0.698 -5.962 8.740 1.00 1.00 H new ATOM 18 N LEU A 2 -1.204 -3.415 9.692 1.00 1.00 N ATOM 19 CA LEU A 2 -1.163 -2.083 10.285 1.00 1.00 C ATOM 20 C LEU A 2 -0.262 -1.174 9.456 1.00 1.00 C ATOM 21 O LEU A 2 -0.591 -0.015 9.207 1.00 1.00 O ATOM 22 CB LEU A 2 -0.631 -2.159 11.718 1.00 1.00 C ATOM 23 CG LEU A 2 -1.636 -2.897 12.617 1.00 1.00 C ATOM 24 CD1 LEU A 2 -1.006 -3.112 13.999 1.00 1.00 C ATOM 25 CD2 LEU A 2 -2.937 -2.080 12.757 1.00 1.00 C ATOM 0 H LEU A 2 -0.774 -4.148 10.255 1.00 1.00 H new ATOM 0 HA LEU A 2 -2.174 -1.676 10.300 1.00 1.00 H new ATOM 0 HB2 LEU A 2 0.328 -2.676 11.731 1.00 1.00 H new ATOM 0 HB3 LEU A 2 -0.457 -1.154 12.103 1.00 1.00 H new ATOM 0 HG LEU A 2 -1.881 -3.859 12.167 1.00 1.00 H new ATOM 0 HD11 LEU A 2 -1.712 -3.635 14.644 1.00 1.00 H new ATOM 0 HD12 LEU A 2 -0.099 -3.707 13.897 1.00 1.00 H new ATOM 0 HD13 LEU A 2 -0.759 -2.147 14.440 1.00 1.00 H new ATOM 0 HD21 LEU A 2 -3.637 -2.617 13.397 1.00 1.00 H new ATOM 0 HD22 LEU A 2 -2.712 -1.110 13.200 1.00 1.00 H new ATOM 0 HD23 LEU A 2 -3.383 -1.934 11.773 1.00 1.00 H new ATOM 37 N TYR A 3 0.875 -1.716 9.024 1.00 1.00 N ATOM 38 CA TYR A 3 1.822 -0.957 8.213 1.00 1.00 C ATOM 39 C TYR A 3 1.511 -1.134 6.729 1.00 1.00 C ATOM 40 O TYR A 3 1.474 -2.256 6.223 1.00 1.00 O ATOM 41 CB TYR A 3 3.248 -1.437 8.494 1.00 1.00 C ATOM 42 CG TYR A 3 4.222 -0.641 7.658 1.00 1.00 C ATOM 43 CD1 TYR A 3 4.712 0.584 8.128 1.00 1.00 C ATOM 44 CD2 TYR A 3 4.635 -1.128 6.412 1.00 1.00 C ATOM 45 CE1 TYR A 3 5.615 1.320 7.354 1.00 1.00 C ATOM 46 CE2 TYR A 3 5.538 -0.391 5.637 1.00 1.00 C ATOM 47 CZ TYR A 3 6.029 0.832 6.108 1.00 1.00 C ATOM 48 OH TYR A 3 6.919 1.559 5.343 1.00 1.00 O ATOM 0 H TYR A 3 1.161 -2.675 9.222 1.00 1.00 H new ATOM 0 HA TYR A 3 1.734 0.098 8.472 1.00 1.00 H new ATOM 0 HB2 TYR A 3 3.480 -1.320 9.552 1.00 1.00 H new ATOM 0 HB3 TYR A 3 3.338 -2.499 8.264 1.00 1.00 H new ATOM 0 HD1 TYR A 3 4.392 0.960 9.089 1.00 1.00 H new ATOM 0 HD2 TYR A 3 4.257 -2.072 6.049 1.00 1.00 H new ATOM 0 HE1 TYR A 3 5.993 2.264 7.717 1.00 1.00 H new ATOM 0 HE2 TYR A 3 5.856 -0.766 4.675 1.00 1.00 H new ATOM 0 HH TYR A 3 7.102 1.078 4.509 1.00 1.00 H new ATOM 58 N GLU A 4 1.297 -0.019 6.036 1.00 1.00 N ATOM 59 CA GLU A 4 0.995 -0.049 4.602 1.00 1.00 C ATOM 60 C GLU A 4 2.250 0.259 3.790 1.00 1.00 C ATOM 61 O GLU A 4 2.945 1.238 4.056 1.00 1.00 O ATOM 62 CB GLU A 4 -0.100 0.975 4.275 1.00 1.00 C ATOM 63 CG GLU A 4 0.301 2.362 4.782 1.00 1.00 C ATOM 64 CD GLU A 4 -0.857 3.336 4.597 1.00 1.00 C ATOM 65 OE1 GLU A 4 -1.807 3.245 5.358 1.00 1.00 O ATOM 66 OE2 GLU A 4 -0.781 4.154 3.695 1.00 1.00 O ATOM 0 H GLU A 4 1.326 0.917 6.441 1.00 1.00 H new ATOM 0 HA GLU A 4 0.642 -1.047 4.341 1.00 1.00 H new ATOM 0 HB2 GLU A 4 -0.267 1.008 3.198 1.00 1.00 H new ATOM 0 HB3 GLU A 4 -1.041 0.671 4.734 1.00 1.00 H new ATOM 0 HG2 GLU A 4 0.578 2.308 5.835 1.00 1.00 H new ATOM 0 HG3 GLU A 4 1.177 2.718 4.240 1.00 1.00 H new ATOM 73 N ASN A 5 2.544 -0.583 2.796 1.00 1.00 N ATOM 74 CA ASN A 5 3.725 -0.381 1.955 1.00 1.00 C ATOM 75 C ASN A 5 3.325 0.309 0.640 1.00 1.00 C ATOM 76 O ASN A 5 2.237 0.870 0.542 1.00 1.00 O ATOM 77 CB ASN A 5 4.423 -1.727 1.719 1.00 1.00 C ATOM 78 CG ASN A 5 5.785 -1.514 1.068 1.00 1.00 C ATOM 79 OD1 ASN A 5 6.381 -0.446 1.210 1.00 1.00 O ATOM 80 ND2 ASN A 5 6.319 -2.474 0.364 1.00 1.00 N ATOM 0 H ASN A 5 1.987 -1.403 2.556 1.00 1.00 H new ATOM 0 HA ASN A 5 4.434 0.276 2.458 1.00 1.00 H new ATOM 0 HB2 ASN A 5 4.544 -2.252 2.667 1.00 1.00 H new ATOM 0 HB3 ASN A 5 3.803 -2.358 1.082 1.00 1.00 H new ATOM 0 HD21 ASN A 5 7.232 -2.341 -0.070 1.00 1.00 H new ATOM 0 HD22 ASN A 5 5.823 -3.358 0.248 1.00 1.00 H new ATOM 87 N LYS A 6 4.229 0.328 -0.340 1.00 1.00 N ATOM 88 CA LYS A 6 3.976 1.026 -1.613 1.00 1.00 C ATOM 89 C LYS A 6 3.460 0.144 -2.771 1.00 1.00 C ATOM 90 O LYS A 6 2.765 0.652 -3.637 1.00 1.00 O ATOM 91 CB LYS A 6 5.268 1.704 -2.057 1.00 1.00 C ATOM 92 CG LYS A 6 5.936 2.378 -0.847 1.00 1.00 C ATOM 93 CD LYS A 6 6.843 3.510 -1.324 1.00 1.00 C ATOM 94 CE LYS A 6 7.476 4.205 -0.117 1.00 1.00 C ATOM 95 NZ LYS A 6 8.398 3.260 0.574 1.00 1.00 N ATOM 0 H LYS A 6 5.140 -0.128 -0.283 1.00 1.00 H new ATOM 0 HA LYS A 6 3.171 1.731 -1.405 1.00 1.00 H new ATOM 0 HB2 LYS A 6 5.944 0.970 -2.497 1.00 1.00 H new ATOM 0 HB3 LYS A 6 5.056 2.445 -2.828 1.00 1.00 H new ATOM 0 HG2 LYS A 6 5.176 2.769 -0.171 1.00 1.00 H new ATOM 0 HG3 LYS A 6 6.516 1.646 -0.285 1.00 1.00 H new ATOM 0 HD2 LYS A 6 7.621 3.115 -1.978 1.00 1.00 H new ATOM 0 HD3 LYS A 6 6.268 4.228 -1.909 1.00 1.00 H new ATOM 0 HE2 LYS A 6 8.022 5.092 -0.440 1.00 1.00 H new ATOM 0 HE3 LYS A 6 6.700 4.541 0.571 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 9.035 3.792 1.200 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 7.844 2.584 1.137 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 8.959 2.744 -0.133 1.00 1.00 H new ATOM 109 N PRO A 7 3.797 -1.121 -2.848 1.00 1.00 N ATOM 110 CA PRO A 7 3.380 -2.019 -3.954 1.00 1.00 C ATOM 111 C PRO A 7 2.212 -2.912 -3.565 1.00 1.00 C ATOM 112 O PRO A 7 1.640 -3.612 -4.401 1.00 1.00 O ATOM 113 CB PRO A 7 4.636 -2.825 -4.160 1.00 1.00 C ATOM 114 CG PRO A 7 5.178 -3.020 -2.770 1.00 1.00 C ATOM 115 CD PRO A 7 4.590 -1.877 -1.908 1.00 1.00 C ATOM 0 HA PRO A 7 3.025 -1.490 -4.838 1.00 1.00 H new ATOM 0 HB2 PRO A 7 4.423 -3.779 -4.642 1.00 1.00 H new ATOM 0 HB3 PRO A 7 5.348 -2.298 -4.795 1.00 1.00 H new ATOM 0 HG2 PRO A 7 4.889 -3.993 -2.374 1.00 1.00 H new ATOM 0 HG3 PRO A 7 6.267 -2.986 -2.770 1.00 1.00 H new ATOM 0 HD2 PRO A 7 3.983 -2.263 -1.089 1.00 1.00 H new ATOM 0 HD3 PRO A 7 5.375 -1.266 -1.462 1.00 1.00 H new ATOM 123 N ARG A 8 1.827 -2.825 -2.297 1.00 1.00 N ATOM 124 CA ARG A 8 0.679 -3.563 -1.785 1.00 1.00 C ATOM 125 C ARG A 8 -0.433 -2.549 -1.625 1.00 1.00 C ATOM 126 O ARG A 8 -1.606 -2.827 -1.869 1.00 1.00 O ATOM 127 CB ARG A 8 1.009 -4.233 -0.441 1.00 1.00 C ATOM 128 CG ARG A 8 1.055 -3.206 0.690 1.00 1.00 C ATOM 129 CD ARG A 8 1.665 -3.860 1.933 1.00 1.00 C ATOM 130 NE ARG A 8 0.803 -4.938 2.406 1.00 1.00 N ATOM 131 CZ ARG A 8 1.207 -5.771 3.359 1.00 1.00 C ATOM 132 NH1 ARG A 8 2.395 -5.640 3.881 1.00 1.00 N ATOM 133 NH2 ARG A 8 0.416 -6.725 3.770 1.00 1.00 N ATOM 0 H ARG A 8 2.297 -2.246 -1.601 1.00 1.00 H new ATOM 0 HA ARG A 8 0.390 -4.364 -2.465 1.00 1.00 H new ATOM 0 HB2 ARG A 8 0.260 -4.992 -0.216 1.00 1.00 H new ATOM 0 HB3 ARG A 8 1.969 -4.744 -0.512 1.00 1.00 H new ATOM 0 HG2 ARG A 8 1.648 -2.342 0.390 1.00 1.00 H new ATOM 0 HG3 ARG A 8 0.051 -2.843 0.910 1.00 1.00 H new ATOM 0 HD2 ARG A 8 2.655 -4.252 1.699 1.00 1.00 H new ATOM 0 HD3 ARG A 8 1.794 -3.116 2.719 1.00 1.00 H new ATOM 0 HE ARG A 8 -0.125 -5.054 1.998 1.00 1.00 H new ATOM 0 HH11 ARG A 8 3.015 -4.897 3.558 1.00 1.00 H new ATOM 0 HH12 ARG A 8 2.704 -6.280 4.613 1.00 1.00 H new ATOM 0 HH21 ARG A 8 -0.512 -6.831 3.359 1.00 1.00 H new ATOM 0 HH22 ARG A 8 0.726 -7.365 4.502 1.00 1.00 H new ATOM 147 N ARG A 9 -0.009 -1.339 -1.244 1.00 1.00 N ATOM 148 CA ARG A 9 -0.909 -0.204 -1.075 1.00 1.00 C ATOM 149 C ARG A 9 -0.495 0.974 -1.990 1.00 1.00 C ATOM 150 O ARG A 9 -0.425 2.120 -1.544 1.00 1.00 O ATOM 151 CB ARG A 9 -0.897 0.212 0.403 1.00 1.00 C ATOM 152 CG ARG A 9 -1.936 -0.604 1.203 1.00 1.00 C ATOM 153 CD ARG A 9 -3.370 -0.137 0.909 1.00 1.00 C ATOM 154 NE ARG A 9 -3.432 1.313 0.758 1.00 1.00 N ATOM 155 CZ ARG A 9 -3.242 2.120 1.796 1.00 1.00 C ATOM 156 NH1 ARG A 9 -2.988 1.617 2.973 1.00 1.00 N ATOM 157 NH2 ARG A 9 -3.305 3.413 1.640 1.00 1.00 N ATOM 0 H ARG A 9 0.968 -1.124 -1.045 1.00 1.00 H new ATOM 0 HA ARG A 9 -1.920 -0.491 -1.365 1.00 1.00 H new ATOM 0 HB2 ARG A 9 0.097 0.057 0.822 1.00 1.00 H new ATOM 0 HB3 ARG A 9 -1.117 1.276 0.489 1.00 1.00 H new ATOM 0 HG2 ARG A 9 -1.839 -1.661 0.955 1.00 1.00 H new ATOM 0 HG3 ARG A 9 -1.733 -0.507 2.269 1.00 1.00 H new ATOM 0 HD2 ARG A 9 -3.732 -0.616 -0.001 1.00 1.00 H new ATOM 0 HD3 ARG A 9 -4.030 -0.450 1.718 1.00 1.00 H new ATOM 0 HE ARG A 9 -3.624 1.714 -0.160 1.00 1.00 H new ATOM 0 HH11 ARG A 9 -2.936 0.606 3.095 1.00 1.00 H new ATOM 0 HH12 ARG A 9 -2.842 2.235 3.771 1.00 1.00 H new ATOM 0 HH21 ARG A 9 -3.501 3.807 0.720 1.00 1.00 H new ATOM 0 HH22 ARG A 9 -3.159 4.031 2.438 1.00 1.00 H new ATOM 171 N PRO A 10 -0.214 0.709 -3.242 1.00 1.00 N ATOM 172 CA PRO A 10 0.208 1.754 -4.227 1.00 1.00 C ATOM 173 C PRO A 10 -0.898 2.774 -4.497 1.00 1.00 C ATOM 174 O PRO A 10 -2.080 2.496 -4.291 1.00 1.00 O ATOM 175 CB PRO A 10 0.557 0.949 -5.503 1.00 1.00 C ATOM 176 CG PRO A 10 -0.162 -0.352 -5.351 1.00 1.00 C ATOM 177 CD PRO A 10 -0.261 -0.615 -3.852 1.00 1.00 C ATOM 0 HA PRO A 10 1.046 2.346 -3.859 1.00 1.00 H new ATOM 0 HB2 PRO A 10 0.235 1.475 -6.402 1.00 1.00 H new ATOM 0 HB3 PRO A 10 1.633 0.797 -5.591 1.00 1.00 H new ATOM 0 HG2 PRO A 10 -1.153 -0.304 -5.803 1.00 1.00 H new ATOM 0 HG3 PRO A 10 0.378 -1.155 -5.852 1.00 1.00 H new ATOM 0 HD2 PRO A 10 -1.186 -1.134 -3.601 1.00 1.00 H new ATOM 0 HD3 PRO A 10 0.561 -1.241 -3.504 1.00 1.00 H new ATOM 185 N TYR A 11 -0.501 3.953 -4.965 1.00 1.00 N ATOM 186 CA TYR A 11 -1.459 5.009 -5.265 1.00 1.00 C ATOM 187 C TYR A 11 -2.167 4.710 -6.583 1.00 1.00 C ATOM 188 O TYR A 11 -2.794 5.586 -7.178 1.00 1.00 O ATOM 189 CB TYR A 11 -0.742 6.357 -5.360 1.00 1.00 C ATOM 190 CG TYR A 11 0.147 6.540 -4.153 1.00 1.00 C ATOM 191 CD1 TYR A 11 -0.412 6.873 -2.913 1.00 1.00 C ATOM 192 CD2 TYR A 11 1.532 6.375 -4.271 1.00 1.00 C ATOM 193 CE1 TYR A 11 0.412 7.043 -1.794 1.00 1.00 C ATOM 194 CE2 TYR A 11 2.358 6.546 -3.154 1.00 1.00 C ATOM 195 CZ TYR A 11 1.797 6.879 -1.916 1.00 1.00 C ATOM 196 OH TYR A 11 2.611 7.045 -0.813 1.00 1.00 O ATOM 0 H TYR A 11 0.472 4.200 -5.144 1.00 1.00 H new ATOM 0 HA TYR A 11 -2.196 5.053 -4.463 1.00 1.00 H new ATOM 0 HB2 TYR A 11 -0.148 6.402 -6.273 1.00 1.00 H new ATOM 0 HB3 TYR A 11 -1.471 7.166 -5.414 1.00 1.00 H new ATOM 0 HD1 TYR A 11 -1.481 6.999 -2.820 1.00 1.00 H new ATOM 0 HD2 TYR A 11 1.964 6.115 -5.226 1.00 1.00 H new ATOM 0 HE1 TYR A 11 -0.020 7.300 -0.838 1.00 1.00 H new ATOM 0 HE2 TYR A 11 3.427 6.421 -3.247 1.00 1.00 H new ATOM 0 HH TYR A 11 3.545 6.894 -1.070 1.00 1.00 H new ATOM 206 N ILE A 12 -2.058 3.463 -7.028 1.00 1.00 N ATOM 207 CA ILE A 12 -2.688 3.044 -8.273 1.00 1.00 C ATOM 208 C ILE A 12 -4.202 3.205 -8.178 1.00 1.00 C ATOM 209 O ILE A 12 -4.883 3.401 -9.183 1.00 1.00 O ATOM 210 CB ILE A 12 -2.341 1.579 -8.563 1.00 1.00 C ATOM 211 CG1 ILE A 12 -2.802 1.217 -9.978 1.00 1.00 C ATOM 212 CG2 ILE A 12 -3.042 0.670 -7.549 1.00 1.00 C ATOM 213 CD1 ILE A 12 -2.276 -0.171 -10.350 1.00 1.00 C ATOM 0 H ILE A 12 -1.541 2.727 -6.546 1.00 1.00 H new ATOM 0 HA ILE A 12 -2.316 3.671 -9.084 1.00 1.00 H new ATOM 0 HB ILE A 12 -1.263 1.441 -8.483 1.00 1.00 H new ATOM 0 HG12 ILE A 12 -3.891 1.231 -10.031 1.00 1.00 H new ATOM 0 HG13 ILE A 12 -2.439 1.958 -10.690 1.00 1.00 H new ATOM 0 HG21 ILE A 12 -2.792 -0.370 -7.759 1.00 1.00 H new ATOM 0 HG22 ILE A 12 -2.712 0.926 -6.542 1.00 1.00 H new ATOM 0 HG23 ILE A 12 -4.121 0.806 -7.623 1.00 1.00 H new ATOM 0 HD11 ILE A 12 -2.605 -0.427 -11.357 1.00 1.00 H new ATOM 0 HD12 ILE A 12 -1.187 -0.169 -10.314 1.00 1.00 H new ATOM 0 HD13 ILE A 12 -2.661 -0.907 -9.644 1.00 1.00 H new ATOM 225 N LEU A 13 -4.717 3.119 -6.956 1.00 1.00 N ATOM 226 CA LEU A 13 -6.149 3.253 -6.725 1.00 1.00 C ATOM 227 C LEU A 13 -6.557 4.723 -6.771 1.00 1.00 C ATOM 228 O LEU A 13 -6.578 5.344 -5.721 1.00 1.00 O ATOM 229 CB LEU A 13 -6.506 2.672 -5.355 1.00 1.00 C ATOM 230 CG LEU A 13 -6.039 1.213 -5.262 1.00 1.00 C ATOM 231 CD1 LEU A 13 -6.293 0.697 -3.843 1.00 1.00 C ATOM 232 CD2 LEU A 13 -6.816 0.344 -6.268 1.00 1.00 C ATOM 233 OXT LEU A 13 -6.842 5.205 -7.854 1.00 1.00 O ATOM 0 H LEU A 13 -4.165 2.958 -6.113 1.00 1.00 H new ATOM 0 HA LEU A 13 -6.682 2.710 -7.506 1.00 1.00 H new ATOM 0 HB2 LEU A 13 -6.038 3.263 -4.568 1.00 1.00 H new ATOM 0 HB3 LEU A 13 -7.583 2.728 -5.197 1.00 1.00 H new ATOM 0 HG LEU A 13 -4.975 1.159 -5.494 1.00 1.00 H new ATOM 0 HD11 LEU A 13 -5.964 -0.339 -3.768 1.00 1.00 H new ATOM 0 HD12 LEU A 13 -5.738 1.306 -3.130 1.00 1.00 H new ATOM 0 HD13 LEU A 13 -7.358 0.756 -3.619 1.00 1.00 H new ATOM 0 HD21 LEU A 13 -6.477 -0.689 -6.194 1.00 1.00 H new ATOM 0 HD22 LEU A 13 -7.882 0.393 -6.044 1.00 1.00 H new ATOM 0 HD23 LEU A 13 -6.640 0.712 -7.279 1.00 1.00 H new TER 245 LEU A 13