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= -0.0213 K(o=-0.021,f=-0.67) USER MOD Single : A 11 LYS NZ :NH3+ -140:sc= 0.507 (180deg=0.0225) USER MOD Single : A 13 ASN : amide:sc= 0.0728 K(o=0.073,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 52 N ALA A 4 -1.580 -2.659 -2.814 1.00 0.00 N ATOM 53 CA ALA A 4 -1.092 -3.798 -3.623 1.00 0.00 C ATOM 54 C ALA A 4 -2.221 -4.806 -3.927 1.00 0.00 C ATOM 55 O ALA A 4 -3.228 -4.865 -3.219 1.00 0.00 O ATOM 56 CB ALA A 4 0.126 -4.508 -2.995 1.00 0.00 C ATOM 0 HA ALA A 4 -0.753 -3.370 -4.566 1.00 0.00 H new ATOM 0 HB1 ALA A 4 0.436 -5.334 -3.636 1.00 0.00 H new ATOM 0 HB2 ALA A 4 0.948 -3.799 -2.893 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -0.144 -4.893 -2.012 1.00 0.00 H new ATOM 62 N GLY A 5 -2.016 -5.649 -4.946 1.00 0.00 N ATOM 63 CA GLY A 5 -2.878 -6.792 -5.306 1.00 0.00 C ATOM 64 C GLY A 5 -2.300 -8.138 -4.855 1.00 0.00 C ATOM 65 O GLY A 5 -2.500 -9.146 -5.530 1.00 0.00 O ATOM 0 H GLY A 5 -1.215 -5.554 -5.570 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -3.861 -6.655 -4.856 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -3.021 -6.807 -6.386 1.00 0.00 H new ATOM 69 N VAL A 6 -1.554 -8.150 -3.743 1.00 0.00 N ATOM 70 CA VAL A 6 -0.734 -9.262 -3.250 1.00 0.00 C ATOM 71 C VAL A 6 -0.516 -9.039 -1.733 1.00 0.00 C ATOM 72 O VAL A 6 -1.489 -8.844 -1.004 1.00 0.00 O ATOM 73 CB VAL A 6 0.532 -9.391 -4.155 1.00 0.00 C ATOM 74 CG1 VAL A 6 1.409 -8.115 -4.220 1.00 0.00 C ATOM 75 CG2 VAL A 6 1.374 -10.644 -3.864 1.00 0.00 C ATOM 0 H VAL A 6 -1.504 -7.337 -3.129 1.00 0.00 H new ATOM 0 HA VAL A 6 -1.204 -10.243 -3.326 1.00 0.00 H new ATOM 0 HB VAL A 6 0.116 -9.516 -5.155 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.265 -8.295 -4.870 1.00 0.00 H new ATOM 0 HG12 VAL A 6 0.820 -7.288 -4.616 1.00 0.00 H new ATOM 0 HG13 VAL A 6 1.760 -7.863 -3.219 1.00 0.00 H new ATOM 0 HG21 VAL A 6 2.236 -10.666 -4.531 1.00 0.00 H new ATOM 0 HG22 VAL A 6 1.716 -10.620 -2.829 1.00 0.00 H new ATOM 0 HG23 VAL A 6 0.768 -11.535 -4.025 1.00 0.00 H new ATOM 85 N GLY A 7 0.730 -9.024 -1.261 1.00 0.00 N ATOM 86 CA GLY A 7 1.155 -8.620 0.085 1.00 0.00 C ATOM 87 C GLY A 7 1.747 -7.219 -0.027 1.00 0.00 C ATOM 88 O GLY A 7 1.004 -6.240 -0.078 1.00 0.00 O ATOM 0 H GLY A 7 1.519 -9.310 -1.840 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.309 -8.626 0.773 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.893 -9.318 0.481 1.00 0.00 H new ATOM 92 N GLN A 8 3.074 -7.126 -0.141 1.00 0.00 N ATOM 93 CA GLN A 8 3.790 -5.892 -0.481 1.00 0.00 C ATOM 94 C GLN A 8 4.873 -6.180 -1.556 1.00 0.00 C ATOM 95 O GLN A 8 6.059 -5.905 -1.362 1.00 0.00 O ATOM 96 CB GLN A 8 4.331 -5.163 0.774 1.00 0.00 C ATOM 97 CG GLN A 8 3.291 -4.323 1.555 1.00 0.00 C ATOM 98 CD GLN A 8 2.385 -5.116 2.509 1.00 0.00 C ATOM 99 OE1 GLN A 8 2.658 -6.241 2.918 1.00 0.00 O ATOM 100 NE2 GLN A 8 1.275 -4.546 2.938 1.00 0.00 N ATOM 0 H GLN A 8 3.695 -7.923 0.003 1.00 0.00 H new ATOM 0 HA GLN A 8 3.084 -5.189 -0.923 1.00 0.00 H new ATOM 0 HB2 GLN A 8 4.754 -5.906 1.450 1.00 0.00 H new ATOM 0 HB3 GLN A 8 5.147 -4.508 0.469 1.00 0.00 H new ATOM 0 HG2 GLN A 8 3.821 -3.564 2.131 1.00 0.00 H new ATOM 0 HG3 GLN A 8 2.662 -3.797 0.837 1.00 0.00 H new ATOM 0 HE21 GLN A 8 1.023 -3.612 2.615 1.00 0.00 H new ATOM 0 HE22 GLN A 8 0.668 -5.039 3.593 1.00 0.00 H new ATOM 121 N TRP A 10 5.054 -4.700 -5.002 1.00 0.00 N ATOM 122 CA TRP A 10 4.553 -3.553 -5.781 1.00 0.00 C ATOM 123 C TRP A 10 5.460 -2.313 -5.564 1.00 0.00 C ATOM 124 O TRP A 10 6.636 -2.463 -5.226 1.00 0.00 O ATOM 125 CB TRP A 10 3.076 -3.291 -5.399 1.00 0.00 C ATOM 126 CG TRP A 10 2.867 -2.756 -4.013 1.00 0.00 C ATOM 127 CD1 TRP A 10 3.305 -3.342 -2.884 1.00 0.00 C ATOM 128 CD2 TRP A 10 2.187 -1.543 -3.572 1.00 0.00 C ATOM 129 NE1 TRP A 10 3.034 -2.547 -1.790 1.00 0.00 N ATOM 130 CE2 TRP A 10 2.342 -1.421 -2.161 1.00 0.00 C ATOM 131 CE3 TRP A 10 1.512 -0.500 -4.228 1.00 0.00 C ATOM 132 CZ2 TRP A 10 1.910 -0.297 -1.450 1.00 0.00 C ATOM 133 CZ3 TRP A 10 1.015 0.603 -3.504 1.00 0.00 C ATOM 134 CH2 TRP A 10 1.220 0.711 -2.125 1.00 0.00 C ATOM 0 HA TRP A 10 4.588 -3.775 -6.848 1.00 0.00 H new ATOM 0 HB2 TRP A 10 2.651 -2.585 -6.113 1.00 0.00 H new ATOM 0 HB3 TRP A 10 2.519 -4.222 -5.501 1.00 0.00 H new ATOM 0 HD1 TRP A 10 3.800 -4.301 -2.840 1.00 0.00 H new ATOM 0 HE1 TRP A 10 3.311 -2.766 -0.833 1.00 0.00 H new ATOM 0 HE3 TRP A 10 1.372 -0.544 -5.298 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 2.108 -0.210 -0.392 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 0.468 1.376 -4.022 1.00 0.00 H new ATOM 0 HH2 TRP A 10 0.847 1.569 -1.586 1.00 0.00 H new ATOM 144 N LYS A 11 4.945 -1.079 -5.718 1.00 0.00 N ATOM 145 CA LYS A 11 5.727 0.156 -5.488 1.00 0.00 C ATOM 146 C LYS A 11 6.179 0.371 -4.020 1.00 0.00 C ATOM 147 O LYS A 11 7.280 0.860 -3.773 1.00 0.00 O ATOM 148 CB LYS A 11 4.984 1.395 -6.029 1.00 0.00 C ATOM 149 CG LYS A 11 3.549 1.528 -5.506 1.00 0.00 C ATOM 150 CD LYS A 11 3.037 2.952 -5.267 1.00 0.00 C ATOM 151 CE LYS A 11 3.100 3.337 -3.773 1.00 0.00 C ATOM 152 NZ LYS A 11 2.452 4.665 -3.572 1.00 0.00 N ATOM 0 H LYS A 11 3.981 -0.907 -6.004 1.00 0.00 H new ATOM 0 HA LYS A 11 6.649 0.019 -6.053 1.00 0.00 H new ATOM 0 HB2 LYS A 11 5.544 2.290 -5.760 1.00 0.00 H new ATOM 0 HB3 LYS A 11 4.962 1.348 -7.118 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.881 1.040 -6.216 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.475 0.977 -4.568 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.632 3.655 -5.850 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.009 3.034 -5.621 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.597 2.581 -3.170 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.137 3.373 -3.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.003 5.220 -2.887 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.414 5.173 -4.479 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.486 4.529 -3.210 1.00 0.00 H new ATOM 162 N GLU A 12 5.307 0.033 -3.063 1.00 0.00 N ATOM 163 CA GLU A 12 5.442 0.099 -1.593 1.00 0.00 C ATOM 164 C GLU A 12 5.466 1.505 -0.956 1.00 0.00 C ATOM 165 O GLU A 12 5.064 1.637 0.201 1.00 0.00 O ATOM 166 CB GLU A 12 6.664 -0.694 -1.081 1.00 0.00 C ATOM 167 CG GLU A 12 6.653 -2.186 -1.427 1.00 0.00 C ATOM 168 CD GLU A 12 7.919 -2.859 -0.872 1.00 0.00 C ATOM 169 OE1 GLU A 12 7.975 -3.150 0.347 1.00 0.00 O ATOM 170 OE2 GLU A 12 8.889 -3.070 -1.643 1.00 0.00 O ATOM 0 H GLU A 12 4.391 -0.333 -3.321 1.00 0.00 H new ATOM 0 HA GLU A 12 4.509 -0.361 -1.266 1.00 0.00 H new ATOM 0 HB2 GLU A 12 7.568 -0.247 -1.493 1.00 0.00 H new ATOM 0 HB3 GLU A 12 6.721 -0.587 0.002 1.00 0.00 H new ATOM 0 HG2 GLU A 12 5.765 -2.659 -1.008 1.00 0.00 H new ATOM 0 HG3 GLU A 12 6.604 -2.318 -2.508 1.00 0.00 H new ATOM 175 N ASN A 13 5.925 2.548 -1.655 1.00 0.00 N ATOM 176 CA ASN A 13 6.147 3.889 -1.087 1.00 0.00 C ATOM 177 C ASN A 13 4.846 4.693 -0.824 1.00 0.00 C ATOM 178 O ASN A 13 4.495 5.587 -1.596 1.00 0.00 O ATOM 179 CB ASN A 13 7.190 4.648 -1.936 1.00 0.00 C ATOM 180 CG ASN A 13 6.791 4.863 -3.399 1.00 0.00 C ATOM 181 OD1 ASN A 13 6.720 3.926 -4.182 1.00 0.00 O ATOM 182 ND2 ASN A 13 6.523 6.089 -3.818 1.00 0.00 N ATOM 0 H ASN A 13 6.157 2.487 -2.646 1.00 0.00 H new ATOM 0 HA ASN A 13 6.557 3.759 -0.085 1.00 0.00 H new ATOM 0 HB2 ASN A 13 7.374 5.620 -1.477 1.00 0.00 H new ATOM 0 HB3 ASN A 13 8.131 4.099 -1.907 1.00 0.00 H new ATOM 0 HD21 ASN A 13 6.259 6.249 -4.790 1.00 0.00 H new ATOM 0 HD22 ASN A 13 6.581 6.874 -3.169 1.00 0.00 H new