USER MOD reduce.3.24.130724 H: found=0, std=0, add=72, rem=0, adj=2 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= -0.103 X(o=-0.1,f=-0.33) USER MOD Single : A 12 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0119) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 62 N LEU A 6 0.629 4.970 -7.262 1.00 0.00 N ATOM 63 CA LEU A 6 -0.374 4.039 -6.764 1.00 0.00 C ATOM 64 C LEU A 6 -0.720 3.024 -7.853 1.00 0.00 C ATOM 65 O LEU A 6 -0.863 1.839 -7.561 1.00 0.00 O ATOM 66 CB LEU A 6 -1.616 4.821 -6.309 1.00 0.00 C ATOM 67 CG LEU A 6 -2.767 3.934 -5.803 1.00 0.00 C ATOM 68 CD1 LEU A 6 -2.355 3.088 -4.592 1.00 0.00 C ATOM 69 CD2 LEU A 6 -3.952 4.826 -5.416 1.00 0.00 C ATOM 0 HA LEU A 6 0.017 3.492 -5.906 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.327 5.511 -5.516 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.976 5.426 -7.141 1.00 0.00 H new ATOM 0 HG LEU A 6 -3.041 3.250 -6.606 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -3.199 2.478 -4.270 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -1.523 2.440 -4.867 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -2.049 3.744 -3.777 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.772 4.205 -5.056 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -3.647 5.516 -4.629 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.281 5.392 -6.287 1.00 0.00 H new ATOM 81 N GLN A 7 -0.852 3.487 -9.105 1.00 0.00 N ATOM 82 CA GLN A 7 -1.131 2.641 -10.260 1.00 0.00 C ATOM 83 C GLN A 7 -0.158 1.462 -10.323 1.00 0.00 C ATOM 84 O GLN A 7 -0.589 0.320 -10.447 1.00 0.00 O ATOM 85 CB GLN A 7 -1.086 3.474 -11.557 1.00 0.00 C ATOM 86 CG GLN A 7 -2.467 3.576 -12.218 1.00 0.00 C ATOM 87 CD GLN A 7 -2.995 2.213 -12.666 1.00 0.00 C ATOM 88 OE1 GLN A 7 -2.247 1.411 -13.222 1.00 0.00 O ATOM 89 NE2 GLN A 7 -4.281 1.948 -12.405 1.00 0.00 N ATOM 0 H GLN A 7 -0.765 4.476 -9.340 1.00 0.00 H new ATOM 0 HA GLN A 7 -2.135 2.231 -10.154 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -0.715 4.474 -11.334 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -0.382 3.022 -12.255 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -3.171 4.024 -11.517 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -2.407 4.242 -13.079 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -4.862 2.647 -11.941 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -4.680 1.047 -12.670 1.00 0.00 H new ATOM 97 N TRP A 8 1.146 1.740 -10.209 1.00 0.00 N ATOM 98 CA TRP A 8 2.196 0.731 -10.233 1.00 0.00 C ATOM 99 C TRP A 8 2.001 -0.334 -9.147 1.00 0.00 C ATOM 100 O TRP A 8 2.160 -1.520 -9.426 1.00 0.00 O ATOM 101 CB TRP A 8 3.572 1.402 -10.141 1.00 0.00 C ATOM 102 CG TRP A 8 3.889 2.113 -8.860 1.00 0.00 C ATOM 103 CD1 TRP A 8 3.455 3.345 -8.513 1.00 0.00 C ATOM 104 CD2 TRP A 8 4.719 1.659 -7.749 1.00 0.00 C ATOM 105 NE1 TRP A 8 3.950 3.687 -7.271 1.00 0.00 N ATOM 106 CE2 TRP A 8 4.746 2.684 -6.758 1.00 0.00 C ATOM 107 CE3 TRP A 8 5.451 0.483 -7.474 1.00 0.00 C ATOM 108 CZ2 TRP A 8 5.461 2.552 -5.559 1.00 0.00 C ATOM 109 CZ3 TRP A 8 6.176 0.342 -6.276 1.00 0.00 C ATOM 110 CH2 TRP A 8 6.182 1.372 -5.319 1.00 0.00 C ATOM 0 H TRP A 8 1.501 2.690 -10.096 1.00 0.00 H new ATOM 0 HA TRP A 8 2.136 0.203 -11.184 1.00 0.00 H new ATOM 0 HB2 TRP A 8 4.334 0.640 -10.305 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.657 2.119 -10.958 1.00 0.00 H new ATOM 0 HD1 TRP A 8 2.815 3.970 -9.118 1.00 0.00 H new ATOM 0 HE1 TRP A 8 3.753 4.567 -6.794 1.00 0.00 H new ATOM 0 HE3 TRP A 8 5.454 -0.321 -8.195 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 5.457 3.348 -4.829 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 6.732 -0.565 -6.090 1.00 0.00 H new ATOM 0 HH2 TRP A 8 6.740 1.255 -4.402 1.00 0.00 H new ATOM 121 N LEU A 9 1.635 0.074 -7.924 1.00 0.00 N ATOM 122 CA LEU A 9 1.348 -0.853 -6.836 1.00 0.00 C ATOM 123 C LEU A 9 0.127 -1.712 -7.158 1.00 0.00 C ATOM 124 O LEU A 9 0.180 -2.926 -6.995 1.00 0.00 O ATOM 125 CB LEU A 9 1.132 -0.100 -5.516 1.00 0.00 C ATOM 126 CG LEU A 9 2.433 0.423 -4.892 1.00 0.00 C ATOM 127 CD1 LEU A 9 2.094 1.391 -3.754 1.00 0.00 C ATOM 128 CD2 LEU A 9 3.302 -0.717 -4.341 1.00 0.00 C ATOM 0 H LEU A 9 1.532 1.056 -7.668 1.00 0.00 H new ATOM 0 HA LEU A 9 2.212 -1.508 -6.723 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.459 0.739 -5.691 1.00 0.00 H new ATOM 0 HB3 LEU A 9 0.638 -0.762 -4.805 1.00 0.00 H new ATOM 0 HG LEU A 9 2.999 0.930 -5.673 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.015 1.765 -3.308 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.516 2.227 -4.148 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.509 0.871 -2.996 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.213 -0.304 -3.908 1.00 0.00 H new ATOM 0 HD22 LEU A 9 2.749 -1.258 -3.573 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.562 -1.400 -5.150 1.00 0.00 H new ATOM 140 N ALA A 10 -0.969 -1.096 -7.612 1.00 0.00 N ATOM 141 CA ALA A 10 -2.196 -1.805 -7.950 1.00 0.00 C ATOM 142 C ALA A 10 -1.955 -2.853 -9.045 1.00 0.00 C ATOM 143 O ALA A 10 -2.404 -3.991 -8.920 1.00 0.00 O ATOM 144 CB ALA A 10 -3.267 -0.790 -8.351 1.00 0.00 C ATOM 0 H ALA A 10 -1.025 -0.088 -7.754 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.547 -2.354 -7.076 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.188 -1.314 -8.605 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.454 -0.111 -7.519 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.923 -0.221 -9.215 1.00 0.00 H new ATOM 150 N GLU A 11 -1.213 -2.479 -10.095 1.00 0.00 N ATOM 151 CA GLU A 11 -0.771 -3.387 -11.146 1.00 0.00 C ATOM 152 C GLU A 11 0.045 -4.539 -10.554 1.00 0.00 C ATOM 153 O GLU A 11 -0.216 -5.697 -10.870 1.00 0.00 O ATOM 154 CB GLU A 11 0.064 -2.623 -12.182 1.00 0.00 C ATOM 155 CG GLU A 11 -0.799 -1.691 -13.038 1.00 0.00 C ATOM 156 CD GLU A 11 0.068 -0.791 -13.912 1.00 0.00 C ATOM 157 OE1 GLU A 11 0.567 0.221 -13.373 1.00 0.00 O ATOM 158 OE2 GLU A 11 0.224 -1.133 -15.105 1.00 0.00 O ATOM 0 H GLU A 11 -0.901 -1.518 -10.235 1.00 0.00 H new ATOM 0 HA GLU A 11 -1.650 -3.805 -11.637 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.831 -2.040 -11.672 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.580 -3.334 -12.827 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.465 -2.282 -13.667 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.429 -1.079 -12.393 1.00 0.00 H new ATOM 165 N LYS A 12 1.027 -4.220 -9.701 1.00 0.00 N ATOM 166 CA LYS A 12 1.902 -5.196 -9.063 1.00 0.00 C ATOM 167 C LYS A 12 1.099 -6.214 -8.246 1.00 0.00 C ATOM 168 O LYS A 12 1.375 -7.409 -8.315 1.00 0.00 O ATOM 169 CB LYS A 12 2.932 -4.464 -8.191 1.00 0.00 C ATOM 170 CG LYS A 12 4.058 -5.388 -7.711 1.00 0.00 C ATOM 171 CD LYS A 12 4.939 -4.718 -6.645 1.00 0.00 C ATOM 172 CE LYS A 12 5.530 -3.368 -7.072 1.00 0.00 C ATOM 173 NZ LYS A 12 6.317 -3.472 -8.312 1.00 0.00 N ATOM 0 H LYS A 12 1.234 -3.258 -9.434 1.00 0.00 H new ATOM 0 HA LYS A 12 2.429 -5.757 -9.835 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.361 -3.638 -8.758 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.429 -4.030 -7.327 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.627 -6.302 -7.303 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.675 -5.679 -8.561 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.348 -4.573 -5.741 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.755 -5.393 -6.388 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.723 -2.649 -7.215 1.00 0.00 H new ATOM 0 HE3 LYS A 12 6.163 -2.982 -6.273 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 6.766 -2.556 -8.516 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 7.051 -4.200 -8.197 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 5.691 -3.734 -9.100 1.00 0.00 H new ATOM 187 N TYR A 13 0.112 -5.742 -7.474 1.00 0.00 N ATOM 188 CA TYR A 13 -0.723 -6.580 -6.625 1.00 0.00 C ATOM 189 C TYR A 13 -1.487 -7.607 -7.465 1.00 0.00 C ATOM 190 O TYR A 13 -1.500 -8.787 -7.120 1.00 0.00 O ATOM 191 CB TYR A 13 -1.696 -5.718 -5.807 1.00 0.00 C ATOM 192 CG TYR A 13 -1.105 -4.659 -4.885 1.00 0.00 C ATOM 193 CD1 TYR A 13 0.231 -4.717 -4.434 1.00 0.00 C ATOM 194 CD2 TYR A 13 -1.939 -3.618 -4.435 1.00 0.00 C ATOM 195 CE1 TYR A 13 0.715 -3.754 -3.532 1.00 0.00 C ATOM 196 CE2 TYR A 13 -1.454 -2.654 -3.536 1.00 0.00 C ATOM 197 CZ TYR A 13 -0.129 -2.730 -3.073 1.00 0.00 C ATOM 198 OH TYR A 13 0.340 -1.808 -2.183 1.00 0.00 O ATOM 0 H TYR A 13 -0.127 -4.752 -7.426 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.077 -7.119 -5.932 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.367 -5.217 -6.505 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.307 -6.387 -5.201 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.883 -5.504 -4.783 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.960 -3.560 -4.784 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.739 -3.802 -3.191 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.099 -1.855 -3.201 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.371 -1.168 -1.969 1.00 0.00 H new