USER MOD reduce.3.24.130724 H: found=0, std=0, add=61, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 53 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 8 GLN : amide:sc=-0.00283 K(o=-0.0028,f=-0.76) USER MOD Single : A 11 LYS NZ :NH3+ 154:sc= 0.746 (180deg=0.244) USER MOD Single : A 13 ASN : amide:sc=-0.00324 X(o=-0.0032,f=-0.0032) USER MOD ----------------------------------------------------------------- ATOM 52 N ALA A 4 -1.624 -4.906 -1.514 1.00 0.00 N ATOM 53 CA ALA A 4 -1.156 -4.752 -2.903 1.00 0.00 C ATOM 54 C ALA A 4 -1.747 -5.788 -3.894 1.00 0.00 C ATOM 55 O ALA A 4 -1.406 -5.768 -5.079 1.00 0.00 O ATOM 56 CB ALA A 4 0.378 -4.789 -2.873 1.00 0.00 C ATOM 0 HA ALA A 4 -1.516 -3.799 -3.289 1.00 0.00 H new ATOM 0 HB1 ALA A 4 0.765 -4.678 -3.886 1.00 0.00 H new ATOM 0 HB2 ALA A 4 0.750 -3.974 -2.251 1.00 0.00 H new ATOM 0 HB3 ALA A 4 0.711 -5.741 -2.460 1.00 0.00 H new ATOM 62 N GLY A 5 -2.596 -6.717 -3.420 1.00 0.00 N ATOM 63 CA GLY A 5 -3.144 -7.831 -4.220 1.00 0.00 C ATOM 64 C GLY A 5 -2.140 -8.973 -4.412 1.00 0.00 C ATOM 65 O GLY A 5 -2.068 -9.546 -5.498 1.00 0.00 O ATOM 0 H GLY A 5 -2.927 -6.716 -2.455 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -4.038 -8.218 -3.732 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -3.451 -7.455 -5.196 1.00 0.00 H new ATOM 69 N VAL A 6 -1.356 -9.278 -3.367 1.00 0.00 N ATOM 70 CA VAL A 6 -0.180 -10.183 -3.376 1.00 0.00 C ATOM 71 C VAL A 6 0.466 -10.304 -1.990 1.00 0.00 C ATOM 72 O VAL A 6 0.709 -11.396 -1.481 1.00 0.00 O ATOM 73 CB VAL A 6 0.897 -9.725 -4.406 1.00 0.00 C ATOM 74 CG1 VAL A 6 1.438 -8.281 -4.245 1.00 0.00 C ATOM 75 CG2 VAL A 6 2.064 -10.727 -4.446 1.00 0.00 C ATOM 0 H VAL A 6 -1.528 -8.884 -2.442 1.00 0.00 H new ATOM 0 HA VAL A 6 -0.559 -11.161 -3.671 1.00 0.00 H new ATOM 0 HB VAL A 6 0.362 -9.708 -5.355 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.179 -8.082 -5.019 1.00 0.00 H new ATOM 0 HG12 VAL A 6 0.616 -7.572 -4.339 1.00 0.00 H new ATOM 0 HG13 VAL A 6 1.900 -8.173 -3.264 1.00 0.00 H new ATOM 0 HG21 VAL A 6 2.807 -10.392 -5.170 1.00 0.00 H new ATOM 0 HG22 VAL A 6 2.522 -10.791 -3.459 1.00 0.00 H new ATOM 0 HG23 VAL A 6 1.691 -11.709 -4.737 1.00 0.00 H new ATOM 85 N GLY A 7 0.730 -9.137 -1.405 1.00 0.00 N ATOM 86 CA GLY A 7 1.529 -8.918 -0.195 1.00 0.00 C ATOM 87 C GLY A 7 2.243 -7.586 -0.373 1.00 0.00 C ATOM 88 O GLY A 7 1.636 -6.542 -0.133 1.00 0.00 O ATOM 0 H GLY A 7 0.370 -8.262 -1.786 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.893 -8.900 0.690 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.247 -9.726 -0.055 1.00 0.00 H new ATOM 92 N GLN A 8 3.473 -7.608 -0.895 1.00 0.00 N ATOM 93 CA GLN A 8 4.185 -6.403 -1.331 1.00 0.00 C ATOM 94 C GLN A 8 5.119 -6.675 -2.544 1.00 0.00 C ATOM 95 O GLN A 8 6.288 -7.027 -2.361 1.00 0.00 O ATOM 96 CB GLN A 8 4.972 -5.737 -0.171 1.00 0.00 C ATOM 97 CG GLN A 8 4.165 -4.940 0.883 1.00 0.00 C ATOM 98 CD GLN A 8 3.681 -5.753 2.096 1.00 0.00 C ATOM 99 OE1 GLN A 8 3.894 -6.952 2.237 1.00 0.00 O ATOM 100 NE2 GLN A 8 3.022 -5.119 3.046 1.00 0.00 N ATOM 0 H GLN A 8 4.006 -8.468 -1.028 1.00 0.00 H new ATOM 0 HA GLN A 8 3.417 -5.702 -1.658 1.00 0.00 H new ATOM 0 HB2 GLN A 8 5.525 -6.518 0.351 1.00 0.00 H new ATOM 0 HB3 GLN A 8 5.708 -5.063 -0.609 1.00 0.00 H new ATOM 0 HG2 GLN A 8 4.782 -4.116 1.242 1.00 0.00 H new ATOM 0 HG3 GLN A 8 3.297 -4.498 0.393 1.00 0.00 H new ATOM 0 HE21 GLN A 8 2.831 -4.121 2.955 1.00 0.00 H new ATOM 0 HE22 GLN A 8 2.704 -5.626 3.872 1.00 0.00 H new ATOM 121 N TRP A 10 4.845 -4.105 -5.428 1.00 0.00 N ATOM 122 CA TRP A 10 4.254 -2.884 -5.998 1.00 0.00 C ATOM 123 C TRP A 10 5.131 -1.642 -5.693 1.00 0.00 C ATOM 124 O TRP A 10 6.348 -1.770 -5.540 1.00 0.00 O ATOM 125 CB TRP A 10 2.818 -2.773 -5.440 1.00 0.00 C ATOM 126 CG TRP A 10 2.731 -2.505 -3.966 1.00 0.00 C ATOM 127 CD1 TRP A 10 3.198 -3.315 -2.995 1.00 0.00 C ATOM 128 CD2 TRP A 10 2.114 -1.392 -3.258 1.00 0.00 C ATOM 129 NE1 TRP A 10 3.055 -2.717 -1.761 1.00 0.00 N ATOM 130 CE2 TRP A 10 2.385 -1.526 -1.866 1.00 0.00 C ATOM 131 CE3 TRP A 10 1.369 -0.270 -3.654 1.00 0.00 C ATOM 132 CZ2 TRP A 10 2.012 -0.560 -0.927 1.00 0.00 C ATOM 133 CZ3 TRP A 10 0.887 0.640 -2.696 1.00 0.00 C ATOM 134 CH2 TRP A 10 1.218 0.515 -1.339 1.00 0.00 C ATOM 0 HA TRP A 10 4.211 -2.933 -7.086 1.00 0.00 H new ATOM 0 HB2 TRP A 10 2.298 -1.975 -5.971 1.00 0.00 H new ATOM 0 HB3 TRP A 10 2.287 -3.699 -5.658 1.00 0.00 H new ATOM 0 HD1 TRP A 10 3.624 -4.294 -3.160 1.00 0.00 H new ATOM 0 HE1 TRP A 10 3.402 -3.109 -0.886 1.00 0.00 H new ATOM 0 HE3 TRP A 10 1.165 -0.104 -4.701 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 2.332 -0.643 0.101 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 0.249 1.452 -3.012 1.00 0.00 H new ATOM 0 HH2 TRP A 10 0.864 1.240 -0.621 1.00 0.00 H new ATOM 144 N LYS A 11 4.551 -0.433 -5.585 1.00 0.00 N ATOM 145 CA LYS A 11 5.318 0.804 -5.311 1.00 0.00 C ATOM 146 C LYS A 11 5.883 0.908 -3.873 1.00 0.00 C ATOM 147 O LYS A 11 6.911 1.553 -3.665 1.00 0.00 O ATOM 148 CB LYS A 11 4.499 2.043 -5.731 1.00 0.00 C ATOM 149 CG LYS A 11 3.304 2.348 -4.818 1.00 0.00 C ATOM 150 CD LYS A 11 3.555 3.435 -3.765 1.00 0.00 C ATOM 151 CE LYS A 11 2.386 3.425 -2.763 1.00 0.00 C ATOM 152 NZ LYS A 11 2.179 4.760 -2.136 1.00 0.00 N ATOM 0 H LYS A 11 3.547 -0.282 -5.684 1.00 0.00 H new ATOM 0 HA LYS A 11 6.214 0.759 -5.929 1.00 0.00 H new ATOM 0 HB2 LYS A 11 5.158 2.911 -5.749 1.00 0.00 H new ATOM 0 HB3 LYS A 11 4.136 1.897 -6.748 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.460 2.651 -5.438 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.011 1.430 -4.308 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.498 3.252 -3.249 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.637 4.412 -4.241 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.473 3.119 -3.274 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.580 2.686 -1.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.187 4.853 -1.837 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.801 4.855 -1.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.404 5.506 -2.825 1.00 0.00 H new ATOM 162 N GLU A 12 5.210 0.274 -2.904 1.00 0.00 N ATOM 163 CA GLU A 12 5.617 0.087 -1.498 1.00 0.00 C ATOM 164 C GLU A 12 5.983 1.391 -0.747 1.00 0.00 C ATOM 165 O GLU A 12 7.148 1.631 -0.416 1.00 0.00 O ATOM 166 CB GLU A 12 6.782 -0.928 -1.400 1.00 0.00 C ATOM 167 CG GLU A 12 6.465 -2.349 -1.866 1.00 0.00 C ATOM 168 CD GLU A 12 7.738 -3.209 -1.807 1.00 0.00 C ATOM 169 OE1 GLU A 12 8.130 -3.643 -0.696 1.00 0.00 O ATOM 170 OE2 GLU A 12 8.374 -3.440 -2.863 1.00 0.00 O ATOM 0 H GLU A 12 4.303 -0.153 -3.091 1.00 0.00 H new ATOM 0 HA GLU A 12 4.731 -0.302 -0.995 1.00 0.00 H new ATOM 0 HB2 GLU A 12 7.619 -0.551 -1.988 1.00 0.00 H new ATOM 0 HB3 GLU A 12 7.115 -0.971 -0.363 1.00 0.00 H new ATOM 0 HG2 GLU A 12 5.690 -2.785 -1.235 1.00 0.00 H new ATOM 0 HG3 GLU A 12 6.074 -2.330 -2.883 1.00 0.00 H new ATOM 175 N ASN A 13 4.982 2.227 -0.431 1.00 0.00 N ATOM 176 CA ASN A 13 5.159 3.490 0.317 1.00 0.00 C ATOM 177 C ASN A 13 3.815 4.047 0.851 1.00 0.00 C ATOM 178 O ASN A 13 3.410 5.148 0.470 1.00 0.00 O ATOM 179 CB ASN A 13 5.946 4.512 -0.543 1.00 0.00 C ATOM 180 CG ASN A 13 6.416 5.727 0.257 1.00 0.00 C ATOM 181 OD1 ASN A 13 6.016 6.858 0.004 1.00 0.00 O ATOM 182 ND2 ASN A 13 7.290 5.534 1.231 1.00 0.00 N ATOM 0 H ASN A 13 4.012 2.046 -0.690 1.00 0.00 H new ATOM 0 HA ASN A 13 5.755 3.286 1.207 1.00 0.00 H new ATOM 0 HB2 ASN A 13 6.811 4.017 -0.985 1.00 0.00 H new ATOM 0 HB3 ASN A 13 5.316 4.847 -1.367 1.00 0.00 H new ATOM 0 HD21 ASN A 13 7.633 6.327 1.773 1.00 0.00 H new ATOM 0 HD22 ASN A 13 7.621 4.592 1.440 1.00 0.00 H new