USER MOD reduce.3.24.130724 H: found=0, std=0, add=89, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 91 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 5 ASN : amide:sc= 0 X(o=0,f=0) 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 70 N ASN A 5 -11.713 -9.684 1.654 1.00 0.00 N ATOM 71 CA ASN A 5 -11.795 -11.122 2.021 1.00 0.00 C ATOM 72 C ASN A 5 -11.177 -12.015 0.892 1.00 0.00 C ATOM 73 O ASN A 5 -11.748 -12.153 -0.195 1.00 0.00 O ATOM 74 CB ASN A 5 -13.286 -11.433 2.327 1.00 0.00 C ATOM 75 CG ASN A 5 -13.522 -12.778 3.018 1.00 0.00 C ATOM 76 OD1 ASN A 5 -13.430 -12.904 4.233 1.00 0.00 O ATOM 77 ND2 ASN A 5 -13.822 -13.821 2.282 1.00 0.00 N ATOM 0 HA ASN A 5 -11.207 -11.349 2.910 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -13.688 -10.639 2.956 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -13.848 -11.415 1.393 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -13.977 -14.728 2.722 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -13.901 -13.725 1.270 1.00 0.00 H new ATOM 84 N LYS A 6 -10.021 -12.641 1.171 1.00 0.00 N ATOM 85 CA LYS A 6 -9.351 -13.580 0.223 1.00 0.00 C ATOM 86 C LYS A 6 -9.866 -15.054 0.435 1.00 0.00 C ATOM 87 O LYS A 6 -9.719 -15.548 1.560 1.00 0.00 O ATOM 88 CB LYS A 6 -7.809 -13.493 0.427 1.00 0.00 C ATOM 89 CG LYS A 6 -7.139 -12.186 -0.074 1.00 0.00 C ATOM 90 CD LYS A 6 -5.597 -12.161 0.055 1.00 0.00 C ATOM 91 CE LYS A 6 -5.084 -11.780 1.459 1.00 0.00 C ATOM 92 NZ LYS A 6 -3.594 -11.744 1.457 1.00 0.00 N ATOM 0 H LYS A 6 -9.519 -12.519 2.050 1.00 0.00 H new ATOM 0 HA LYS A 6 -9.595 -13.295 -0.801 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -7.594 -13.606 1.490 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.345 -14.337 -0.083 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -7.405 -12.035 -1.120 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -7.551 -11.345 0.484 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -5.206 -13.144 -0.208 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -5.195 -11.454 -0.670 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.480 -10.807 1.750 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -5.439 -12.502 2.195 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -3.252 -11.487 2.405 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -3.224 -12.681 1.198 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -3.265 -11.039 0.767 1.00 0.00 H new ATOM 106 N PRO A 7 -10.428 -15.814 -0.560 1.00 0.00 N ATOM 107 CA PRO A 7 -10.894 -17.215 -0.336 1.00 0.00 C ATOM 108 C PRO A 7 -9.802 -18.261 0.059 1.00 0.00 C ATOM 109 O PRO A 7 -8.710 -18.298 -0.518 1.00 0.00 O ATOM 110 CB PRO A 7 -11.572 -17.577 -1.674 1.00 0.00 C ATOM 111 CG PRO A 7 -11.944 -16.238 -2.307 1.00 0.00 C ATOM 112 CD PRO A 7 -10.808 -15.300 -1.893 1.00 0.00 C ATOM 0 HA PRO A 7 -11.546 -17.254 0.536 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -10.898 -18.143 -2.317 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -12.455 -18.196 -1.514 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -12.020 -16.317 -3.391 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -12.908 -15.880 -1.945 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -9.975 -15.340 -2.594 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -11.137 -14.262 -1.847 1.00 0.00 H new ATOM 120 N ARG A 8 -10.122 -19.133 1.030 1.00 0.00 N ATOM 121 CA ARG A 8 -9.194 -20.199 1.498 1.00 0.00 C ATOM 122 C ARG A 8 -9.482 -21.540 0.739 1.00 0.00 C ATOM 123 O ARG A 8 -10.352 -22.323 1.130 1.00 0.00 O ATOM 124 CB ARG A 8 -9.326 -20.270 3.047 1.00 0.00 C ATOM 125 CG ARG A 8 -8.242 -21.119 3.760 1.00 0.00 C ATOM 126 CD ARG A 8 -8.419 -21.229 5.292 1.00 0.00 C ATOM 127 NE ARG A 8 -8.038 -19.979 6.018 1.00 0.00 N ATOM 128 CZ ARG A 8 -6.864 -19.738 6.607 1.00 0.00 C ATOM 129 NH1 ARG A 8 -5.848 -20.565 6.572 1.00 0.00 N ATOM 130 NH2 ARG A 8 -6.714 -18.617 7.253 1.00 0.00 N ATOM 0 H ARG A 8 -11.020 -19.127 1.514 1.00 0.00 H new ATOM 0 HA ARG A 8 -8.151 -19.983 1.268 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -9.292 -19.256 3.446 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -10.306 -20.678 3.295 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -8.245 -22.122 3.334 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -7.264 -20.687 3.550 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -9.459 -21.469 5.515 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.814 -22.056 5.663 1.00 0.00 H new ATOM 0 HE ARG A 8 -8.740 -19.241 6.068 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -5.929 -21.451 6.074 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -4.976 -20.322 7.043 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -7.483 -17.949 7.300 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -5.828 -18.408 7.712 1.00 0.00 H new ATOM 144 N ARG A 9 -8.746 -21.782 -0.360 1.00 0.00 N ATOM 145 CA ARG A 9 -8.910 -22.990 -1.220 1.00 0.00 C ATOM 146 C ARG A 9 -7.481 -23.570 -1.519 1.00 0.00 C ATOM 147 O ARG A 9 -6.742 -22.901 -2.253 1.00 0.00 O ATOM 148 CB ARG A 9 -9.687 -22.573 -2.508 1.00 0.00 C ATOM 149 CG ARG A 9 -10.158 -23.749 -3.402 1.00 0.00 C ATOM 150 CD ARG A 9 -10.884 -23.288 -4.683 1.00 0.00 C ATOM 151 NE ARG A 9 -11.324 -24.483 -5.457 1.00 0.00 N ATOM 152 CZ ARG A 9 -12.034 -24.461 -6.587 1.00 0.00 C ATOM 153 NH1 ARG A 9 -12.434 -23.361 -7.176 1.00 0.00 N ATOM 154 NH2 ARG A 9 -12.350 -25.599 -7.138 1.00 0.00 N ATOM 0 H ARG A 9 -8.016 -21.149 -0.686 1.00 0.00 H new ATOM 0 HA ARG A 9 -9.489 -23.775 -0.733 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -10.559 -21.989 -2.214 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -9.050 -21.918 -3.102 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -9.295 -24.354 -3.679 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -10.825 -24.390 -2.826 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -11.744 -22.671 -4.425 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -10.220 -22.672 -5.289 1.00 0.00 H new ATOM 0 HE ARG A 9 -11.059 -25.398 -5.091 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -12.205 -22.453 -6.771 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -12.975 -23.412 -8.039 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -12.055 -26.474 -6.705 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -12.892 -25.614 -8.002 1.00 0.00 H new ATOM 168 N PRO A 10 -7.020 -24.761 -1.019 1.00 0.00 N ATOM 169 CA PRO A 10 -5.650 -25.277 -1.310 1.00 0.00 C ATOM 170 C PRO A 10 -5.397 -25.643 -2.808 1.00 0.00 C ATOM 171 O PRO A 10 -6.021 -26.556 -3.355 1.00 0.00 O ATOM 172 CB PRO A 10 -5.516 -26.481 -0.353 1.00 0.00 C ATOM 173 CG PRO A 10 -6.570 -26.251 0.731 1.00 0.00 C ATOM 174 CD PRO A 10 -7.726 -25.580 -0.012 1.00 0.00 C ATOM 0 HA PRO A 10 -4.888 -24.515 -1.146 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -5.688 -27.421 -0.877 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -4.515 -26.534 0.076 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -6.882 -27.189 1.190 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -6.188 -25.617 1.531 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -8.390 -26.310 -0.475 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -8.337 -24.969 0.653 1.00 0.00 H new ATOM 182 N TYR A 11 -4.500 -24.901 -3.479 1.00 0.00 N ATOM 183 CA TYR A 11 -4.248 -25.082 -4.941 1.00 0.00 C ATOM 184 C TYR A 11 -3.373 -26.323 -5.334 1.00 0.00 C ATOM 185 O TYR A 11 -3.675 -26.965 -6.343 1.00 0.00 O ATOM 186 CB TYR A 11 -3.708 -23.736 -5.506 1.00 0.00 C ATOM 187 CG TYR A 11 -3.742 -23.624 -7.042 1.00 0.00 C ATOM 188 CD1 TYR A 11 -4.877 -23.125 -7.690 1.00 0.00 C ATOM 189 CD2 TYR A 11 -2.652 -24.056 -7.807 1.00 0.00 C ATOM 190 CE1 TYR A 11 -4.923 -23.060 -9.082 1.00 0.00 C ATOM 191 CE2 TYR A 11 -2.702 -23.997 -9.198 1.00 0.00 C ATOM 192 CZ TYR A 11 -3.834 -23.498 -9.834 1.00 0.00 C ATOM 193 OH TYR A 11 -3.874 -23.445 -11.201 1.00 0.00 O ATOM 0 H TYR A 11 -3.934 -24.171 -3.046 1.00 0.00 H new ATOM 0 HA TYR A 11 -5.198 -25.333 -5.412 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -4.292 -22.919 -5.083 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -2.681 -23.602 -5.168 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -5.723 -22.788 -7.109 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -1.768 -24.437 -7.317 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -5.801 -22.671 -9.577 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -1.861 -24.339 -9.783 1.00 0.00 H new ATOM 0 HH TYR A 11 -3.032 -23.788 -11.566 1.00 0.00 H new ATOM 203 N ILE A 12 -2.297 -26.655 -4.592 1.00 0.00 N ATOM 204 CA ILE A 12 -1.441 -27.852 -4.897 1.00 0.00 C ATOM 205 C ILE A 12 -2.072 -29.272 -4.638 1.00 0.00 C ATOM 206 O ILE A 12 -1.581 -30.238 -5.229 1.00 0.00 O ATOM 207 CB ILE A 12 0.008 -27.727 -4.295 1.00 0.00 C ATOM 208 CG1 ILE A 12 0.080 -27.608 -2.742 1.00 0.00 C ATOM 209 CG2 ILE A 12 0.831 -26.604 -4.979 1.00 0.00 C ATOM 210 CD1 ILE A 12 1.405 -28.094 -2.124 1.00 0.00 C ATOM 0 H ILE A 12 -1.989 -26.123 -3.778 1.00 0.00 H new ATOM 0 HA ILE A 12 -1.369 -27.815 -5.984 1.00 0.00 H new ATOM 0 HB ILE A 12 0.467 -28.689 -4.525 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -0.076 -26.566 -2.463 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.740 -28.180 -2.308 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.823 -26.555 -4.531 1.00 0.00 H new ATOM 0 HG22 ILE A 12 0.924 -26.818 -6.044 1.00 0.00 H new ATOM 0 HG23 ILE A 12 0.325 -25.648 -4.844 1.00 0.00 H new ATOM 0 HD11 ILE A 12 1.367 -27.975 -1.041 1.00 0.00 H new ATOM 0 HD12 ILE A 12 1.556 -29.146 -2.368 1.00 0.00 H new ATOM 0 HD13 ILE A 12 2.231 -27.506 -2.525 1.00 0.00 H new ATOM 222 N LEU A 13 -3.106 -29.412 -3.785 1.00 0.00 N ATOM 223 CA LEU A 13 -3.826 -30.698 -3.558 1.00 0.00 C ATOM 224 C LEU A 13 -5.344 -30.405 -3.366 1.00 0.00 C ATOM 225 O LEU A 13 -6.162 -30.907 -4.172 1.00 0.00 O ATOM 226 CB LEU A 13 -3.259 -31.471 -2.329 1.00 0.00 C ATOM 227 CG LEU A 13 -1.831 -32.070 -2.451 1.00 0.00 C ATOM 228 CD1 LEU A 13 -1.283 -32.443 -1.064 1.00 0.00 C ATOM 229 CD2 LEU A 13 -1.788 -33.304 -3.371 1.00 0.00 C ATOM 230 OXT LEU A 13 -5.726 -29.691 -2.404 1.00 0.00 O ATOM 0 H LEU A 13 -3.472 -28.639 -3.229 1.00 0.00 H new ATOM 0 HA LEU A 13 -3.679 -31.335 -4.430 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -3.268 -30.795 -1.474 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -3.946 -32.285 -2.098 1.00 0.00 H new ATOM 0 HG LEU A 13 -1.205 -31.299 -2.900 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.282 -32.861 -1.169 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -1.240 -31.552 -0.438 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.938 -33.181 -0.601 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -0.768 -33.684 -3.422 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.444 -34.078 -2.973 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -2.122 -33.025 -4.370 1.00 0.00 H new