USER MOD reduce.3.24.130724 H: found=0, std=0, add=72, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 72 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 7 GLN : amide:sc= 0.301 K(o=0.3,f=-0.66) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 62 N LEU A 6 0.696 5.048 -7.404 1.00 0.00 N ATOM 63 CA LEU A 6 -0.267 4.126 -6.818 1.00 0.00 C ATOM 64 C LEU A 6 -0.650 3.061 -7.845 1.00 0.00 C ATOM 65 O LEU A 6 -0.764 1.888 -7.500 1.00 0.00 O ATOM 66 CB LEU A 6 -1.500 4.907 -6.335 1.00 0.00 C ATOM 67 CG LEU A 6 -2.608 4.019 -5.740 1.00 0.00 C ATOM 68 CD1 LEU A 6 -2.125 3.238 -4.511 1.00 0.00 C ATOM 69 CD2 LEU A 6 -3.797 4.900 -5.344 1.00 0.00 C ATOM 0 HA LEU A 6 0.176 3.623 -5.958 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.187 5.632 -5.584 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.911 5.472 -7.172 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.900 3.294 -6.500 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -2.940 2.626 -4.126 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -1.291 2.596 -4.793 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -1.800 3.937 -3.740 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.586 4.278 -4.922 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -3.476 5.632 -4.603 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.176 5.418 -6.225 1.00 0.00 H new ATOM 81 N GLN A 7 -0.853 3.467 -9.105 1.00 0.00 N ATOM 82 CA GLN A 7 -1.225 2.566 -10.186 1.00 0.00 C ATOM 83 C GLN A 7 -0.199 1.439 -10.343 1.00 0.00 C ATOM 84 O GLN A 7 -0.586 0.297 -10.574 1.00 0.00 O ATOM 85 CB GLN A 7 -1.415 3.375 -11.479 1.00 0.00 C ATOM 86 CG GLN A 7 -1.880 2.525 -12.673 1.00 0.00 C ATOM 87 CD GLN A 7 -3.233 1.845 -12.460 1.00 0.00 C ATOM 88 OE1 GLN A 7 -4.068 2.332 -11.699 1.00 0.00 O ATOM 89 NE2 GLN A 7 -3.440 0.711 -13.141 1.00 0.00 N ATOM 0 H GLN A 7 -0.761 4.440 -9.398 1.00 0.00 H new ATOM 0 HA GLN A 7 -2.172 2.082 -9.948 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -2.144 4.165 -11.300 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -0.474 3.862 -11.735 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -1.939 3.160 -13.557 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -1.129 1.762 -12.878 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -2.715 0.348 -13.760 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -4.323 0.210 -13.041 1.00 0.00 H new ATOM 97 N TRP A 8 1.096 1.740 -10.188 1.00 0.00 N ATOM 98 CA TRP A 8 2.154 0.738 -10.235 1.00 0.00 C ATOM 99 C TRP A 8 1.977 -0.327 -9.146 1.00 0.00 C ATOM 100 O TRP A 8 2.117 -1.514 -9.430 1.00 0.00 O ATOM 101 CB TRP A 8 3.532 1.407 -10.162 1.00 0.00 C ATOM 102 CG TRP A 8 3.875 2.114 -8.888 1.00 0.00 C ATOM 103 CD1 TRP A 8 3.489 3.365 -8.554 1.00 0.00 C ATOM 104 CD2 TRP A 8 4.692 1.641 -7.775 1.00 0.00 C ATOM 105 NE1 TRP A 8 4.006 3.705 -7.321 1.00 0.00 N ATOM 106 CE2 TRP A 8 4.767 2.678 -6.800 1.00 0.00 C ATOM 107 CE3 TRP A 8 5.375 0.439 -7.488 1.00 0.00 C ATOM 108 CZ2 TRP A 8 5.487 2.534 -5.604 1.00 0.00 C ATOM 109 CZ3 TRP A 8 6.103 0.285 -6.293 1.00 0.00 C ATOM 110 CH2 TRP A 8 6.161 1.329 -5.353 1.00 0.00 C ATOM 0 H TRP A 8 1.435 2.689 -10.026 1.00 0.00 H new ATOM 0 HA TRP A 8 2.084 0.219 -11.191 1.00 0.00 H new ATOM 0 HB2 TRP A 8 4.289 0.644 -10.341 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.604 2.125 -10.979 1.00 0.00 H new ATOM 0 HD1 TRP A 8 2.867 4.005 -9.163 1.00 0.00 H new ATOM 0 HE1 TRP A 8 3.847 4.598 -6.855 1.00 0.00 H new ATOM 0 HE3 TRP A 8 5.338 -0.375 -8.197 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 5.522 3.340 -4.886 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 6.621 -0.642 -6.097 1.00 0.00 H new ATOM 0 HH2 TRP A 8 6.723 1.204 -4.439 1.00 0.00 H new ATOM 121 N LEU A 9 1.645 0.085 -7.913 1.00 0.00 N ATOM 122 CA LEU A 9 1.357 -0.837 -6.820 1.00 0.00 C ATOM 123 C LEU A 9 0.118 -1.673 -7.129 1.00 0.00 C ATOM 124 O LEU A 9 0.141 -2.886 -6.948 1.00 0.00 O ATOM 125 CB LEU A 9 1.160 -0.081 -5.499 1.00 0.00 C ATOM 126 CG LEU A 9 2.464 0.426 -4.870 1.00 0.00 C ATOM 127 CD1 LEU A 9 2.128 1.332 -3.681 1.00 0.00 C ATOM 128 CD2 LEU A 9 3.350 -0.732 -4.390 1.00 0.00 C ATOM 0 H LEU A 9 1.570 1.068 -7.652 1.00 0.00 H new ATOM 0 HA LEU A 9 2.214 -1.503 -6.715 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.499 0.768 -5.673 1.00 0.00 H new ATOM 0 HB3 LEU A 9 0.657 -0.737 -4.788 1.00 0.00 H new ATOM 0 HG LEU A 9 3.015 0.979 -5.630 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.051 1.696 -3.229 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.534 2.179 -4.025 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.560 0.767 -2.942 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.264 -0.333 -3.951 1.00 0.00 H new ATOM 0 HD22 LEU A 9 2.813 -1.315 -3.642 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.603 -1.371 -5.236 1.00 0.00 H new ATOM 140 N ALA A 10 -0.961 -1.036 -7.593 1.00 0.00 N ATOM 141 CA ALA A 10 -2.195 -1.729 -7.934 1.00 0.00 C ATOM 142 C ALA A 10 -1.935 -2.830 -8.968 1.00 0.00 C ATOM 143 O ALA A 10 -2.343 -3.971 -8.759 1.00 0.00 O ATOM 144 CB ALA A 10 -3.234 -0.717 -8.417 1.00 0.00 C ATOM 0 H ALA A 10 -0.998 -0.027 -7.741 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.591 -2.222 -7.046 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.157 -1.237 -8.672 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.432 0.007 -7.626 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.855 -0.198 -9.297 1.00 0.00 H new ATOM 150 N GLU A 11 -1.217 -2.496 -10.048 1.00 0.00 N ATOM 151 CA GLU A 11 -0.791 -3.428 -11.087 1.00 0.00 C ATOM 152 C GLU A 11 0.057 -4.562 -10.505 1.00 0.00 C ATOM 153 O GLU A 11 -0.186 -5.727 -10.814 1.00 0.00 O ATOM 154 CB GLU A 11 -0.015 -2.674 -12.175 1.00 0.00 C ATOM 155 CG GLU A 11 -0.964 -1.796 -13.001 1.00 0.00 C ATOM 156 CD GLU A 11 -0.248 -0.869 -13.978 1.00 0.00 C ATOM 157 OE1 GLU A 11 1.001 -0.812 -13.934 1.00 0.00 O ATOM 158 OE2 GLU A 11 -0.976 -0.205 -14.747 1.00 0.00 O ATOM 0 H GLU A 11 -0.910 -1.539 -10.223 1.00 0.00 H new ATOM 0 HA GLU A 11 -1.679 -3.878 -11.530 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.756 -2.055 -11.717 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.492 -3.385 -12.827 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.647 -2.438 -13.557 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.571 -1.196 -12.324 1.00 0.00 H new ATOM 165 N LYS A 12 1.043 -4.225 -9.663 1.00 0.00 N ATOM 166 CA LYS A 12 1.903 -5.196 -8.997 1.00 0.00 C ATOM 167 C LYS A 12 1.068 -6.226 -8.230 1.00 0.00 C ATOM 168 O LYS A 12 1.333 -7.424 -8.323 1.00 0.00 O ATOM 169 CB LYS A 12 2.875 -4.465 -8.059 1.00 0.00 C ATOM 170 CG LYS A 12 3.893 -5.413 -7.410 1.00 0.00 C ATOM 171 CD LYS A 12 4.757 -4.697 -6.363 1.00 0.00 C ATOM 172 CE LYS A 12 3.984 -4.396 -5.074 1.00 0.00 C ATOM 173 NZ LYS A 12 4.862 -3.804 -4.051 1.00 0.00 N ATOM 0 H LYS A 12 1.264 -3.258 -9.426 1.00 0.00 H new ATOM 0 HA LYS A 12 2.480 -5.735 -9.749 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.406 -3.696 -8.620 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.308 -3.957 -7.279 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.367 -6.244 -6.940 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.535 -5.838 -8.181 1.00 0.00 H new ATOM 0 HD2 LYS A 12 5.624 -5.314 -6.128 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.134 -3.765 -6.783 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.162 -3.713 -5.291 1.00 0.00 H new ATOM 0 HE3 LYS A 12 3.542 -5.315 -4.689 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 4.311 -3.611 -3.190 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 5.632 -4.467 -3.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 5.264 -2.915 -4.411 1.00 0.00 H new ATOM 187 N TYR A 13 0.067 -5.760 -7.473 1.00 0.00 N ATOM 188 CA TYR A 13 -0.764 -6.606 -6.628 1.00 0.00 C ATOM 189 C TYR A 13 -1.525 -7.650 -7.452 1.00 0.00 C ATOM 190 O TYR A 13 -1.566 -8.813 -7.053 1.00 0.00 O ATOM 191 CB TYR A 13 -1.726 -5.753 -5.790 1.00 0.00 C ATOM 192 CG TYR A 13 -1.118 -4.678 -4.898 1.00 0.00 C ATOM 193 CD1 TYR A 13 0.223 -4.735 -4.459 1.00 0.00 C ATOM 194 CD2 TYR A 13 -1.935 -3.612 -4.477 1.00 0.00 C ATOM 195 CE1 TYR A 13 0.722 -3.759 -3.580 1.00 0.00 C ATOM 196 CE2 TYR A 13 -1.431 -2.629 -3.609 1.00 0.00 C ATOM 197 CZ TYR A 13 -0.111 -2.718 -3.137 1.00 0.00 C ATOM 198 OH TYR A 13 0.360 -1.788 -2.257 1.00 0.00 O ATOM 0 H TYR A 13 -0.186 -4.773 -7.434 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.107 -7.148 -5.948 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.426 -5.269 -6.471 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.308 -6.424 -5.159 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.867 -5.532 -4.800 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.956 -3.549 -4.823 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.747 -3.809 -3.244 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.059 -1.805 -3.305 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.347 -1.139 -2.057 1.00 0.00 H new