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 K(o=0,f=-2.1!) USER MOD Single : A 11 LYS NZ :NH3+ 164:sc= 0.744 (180deg=0.621) USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 52 N ALA A 4 -2.162 -4.291 -1.314 1.00 0.00 N ATOM 53 CA ALA A 4 -1.647 -4.911 -2.540 1.00 0.00 C ATOM 54 C ALA A 4 -2.258 -6.311 -2.738 1.00 0.00 C ATOM 55 O ALA A 4 -2.624 -6.975 -1.763 1.00 0.00 O ATOM 56 CB ALA A 4 -0.123 -4.997 -2.428 1.00 0.00 C ATOM 0 HA ALA A 4 -1.922 -4.309 -3.406 1.00 0.00 H new ATOM 0 HB1 ALA A 4 0.283 -5.456 -3.330 1.00 0.00 H new ATOM 0 HB2 ALA A 4 0.290 -3.995 -2.313 1.00 0.00 H new ATOM 0 HB3 ALA A 4 0.145 -5.602 -1.562 1.00 0.00 H new ATOM 62 N GLY A 5 -2.298 -6.806 -3.981 1.00 0.00 N ATOM 63 CA GLY A 5 -2.778 -8.164 -4.291 1.00 0.00 C ATOM 64 C GLY A 5 -1.793 -9.248 -3.846 1.00 0.00 C ATOM 65 O GLY A 5 -2.183 -10.199 -3.169 1.00 0.00 O ATOM 0 H GLY A 5 -1.999 -6.279 -4.802 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -3.738 -8.327 -3.802 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -2.948 -8.250 -5.364 1.00 0.00 H new ATOM 69 N VAL A 6 -0.513 -9.078 -4.189 1.00 0.00 N ATOM 70 CA VAL A 6 0.562 -10.075 -3.974 1.00 0.00 C ATOM 71 C VAL A 6 1.059 -10.168 -2.522 1.00 0.00 C ATOM 72 O VAL A 6 1.318 -11.257 -2.013 1.00 0.00 O ATOM 73 CB VAL A 6 1.744 -9.760 -4.919 1.00 0.00 C ATOM 74 CG1 VAL A 6 2.564 -8.509 -4.558 1.00 0.00 C ATOM 75 CG2 VAL A 6 2.672 -10.971 -5.101 1.00 0.00 C ATOM 0 H VAL A 6 -0.178 -8.225 -4.636 1.00 0.00 H new ATOM 0 HA VAL A 6 0.129 -11.050 -4.198 1.00 0.00 H new ATOM 0 HB VAL A 6 1.259 -9.527 -5.867 1.00 0.00 H new ATOM 0 HG11 VAL A 6 3.367 -8.379 -5.283 1.00 0.00 H new ATOM 0 HG12 VAL A 6 1.916 -7.633 -4.573 1.00 0.00 H new ATOM 0 HG13 VAL A 6 2.990 -8.628 -3.562 1.00 0.00 H new ATOM 0 HG21 VAL A 6 3.489 -10.706 -5.772 1.00 0.00 H new ATOM 0 HG22 VAL A 6 3.079 -11.266 -4.134 1.00 0.00 H new ATOM 0 HG23 VAL A 6 2.108 -11.801 -5.526 1.00 0.00 H new ATOM 85 N GLY A 7 1.201 -9.007 -1.879 1.00 0.00 N ATOM 86 CA GLY A 7 1.856 -8.836 -0.572 1.00 0.00 C ATOM 87 C GLY A 7 2.426 -7.428 -0.414 1.00 0.00 C ATOM 88 O GLY A 7 1.707 -6.532 0.024 1.00 0.00 O ATOM 0 H GLY A 7 0.853 -8.128 -2.263 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.138 -9.031 0.225 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.656 -9.568 -0.466 1.00 0.00 H new ATOM 92 N GLN A 8 3.684 -7.213 -0.822 1.00 0.00 N ATOM 93 CA GLN A 8 4.295 -5.880 -0.935 1.00 0.00 C ATOM 94 C GLN A 8 5.211 -5.745 -2.180 1.00 0.00 C ATOM 95 O GLN A 8 6.404 -5.446 -2.070 1.00 0.00 O ATOM 96 CB GLN A 8 4.973 -5.407 0.376 1.00 0.00 C ATOM 97 CG GLN A 8 4.027 -4.853 1.468 1.00 0.00 C ATOM 98 CD GLN A 8 3.797 -5.828 2.634 1.00 0.00 C ATOM 99 OE1 GLN A 8 3.573 -7.026 2.474 1.00 0.00 O ATOM 100 NE2 GLN A 8 3.882 -5.372 3.868 1.00 0.00 N ATOM 0 H GLN A 8 4.315 -7.970 -1.087 1.00 0.00 H new ATOM 0 HA GLN A 8 3.470 -5.187 -1.097 1.00 0.00 H new ATOM 0 HB2 GLN A 8 5.529 -6.245 0.796 1.00 0.00 H new ATOM 0 HB3 GLN A 8 5.700 -4.634 0.127 1.00 0.00 H new ATOM 0 HG2 GLN A 8 4.441 -3.924 1.859 1.00 0.00 H new ATOM 0 HG3 GLN A 8 3.066 -4.608 1.015 1.00 0.00 H new ATOM 0 HE21 GLN A 8 4.067 -4.383 4.035 1.00 0.00 H new ATOM 0 HE22 GLN A 8 3.763 -6.008 4.656 1.00 0.00 H new ATOM 121 N TRP A 10 4.152 -3.657 -5.522 1.00 0.00 N ATOM 122 CA TRP A 10 3.154 -2.736 -6.086 1.00 0.00 C ATOM 123 C TRP A 10 3.766 -1.318 -6.176 1.00 0.00 C ATOM 124 O TRP A 10 4.578 -1.068 -7.073 1.00 0.00 O ATOM 125 CB TRP A 10 1.825 -2.814 -5.290 1.00 0.00 C ATOM 126 CG TRP A 10 1.889 -2.530 -3.812 1.00 0.00 C ATOM 127 CD1 TRP A 10 2.604 -3.246 -2.923 1.00 0.00 C ATOM 128 CD2 TRP A 10 1.213 -1.511 -3.009 1.00 0.00 C ATOM 129 NE1 TRP A 10 2.497 -2.710 -1.660 1.00 0.00 N ATOM 130 CE2 TRP A 10 1.630 -1.653 -1.653 1.00 0.00 C ATOM 131 CE3 TRP A 10 0.318 -0.459 -3.282 1.00 0.00 C ATOM 132 CZ2 TRP A 10 1.199 -0.811 -0.630 1.00 0.00 C ATOM 133 CZ3 TRP A 10 -0.150 0.377 -2.246 1.00 0.00 C ATOM 134 CH2 TRP A 10 0.282 0.201 -0.923 1.00 0.00 C ATOM 0 HA TRP A 10 2.890 -3.027 -7.103 1.00 0.00 H new ATOM 0 HB2 TRP A 10 1.121 -2.113 -5.738 1.00 0.00 H new ATOM 0 HB3 TRP A 10 1.409 -3.813 -5.424 1.00 0.00 H new ATOM 0 HD1 TRP A 10 3.184 -4.123 -3.169 1.00 0.00 H new ATOM 0 HE1 TRP A 10 2.997 -3.055 -0.840 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -0.014 -0.290 -4.296 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 1.569 -0.939 0.376 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -0.852 1.165 -2.475 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -0.091 0.842 -0.138 1.00 0.00 H new ATOM 144 N LYS A 11 3.397 -0.392 -5.274 1.00 0.00 N ATOM 145 CA LYS A 11 4.048 0.923 -5.103 1.00 0.00 C ATOM 146 C LYS A 11 4.713 1.136 -3.714 1.00 0.00 C ATOM 147 O LYS A 11 5.711 1.856 -3.624 1.00 0.00 O ATOM 148 CB LYS A 11 3.057 2.041 -5.499 1.00 0.00 C ATOM 149 CG LYS A 11 1.932 2.273 -4.481 1.00 0.00 C ATOM 150 CD LYS A 11 2.198 3.443 -3.531 1.00 0.00 C ATOM 151 CE LYS A 11 1.469 3.236 -2.194 1.00 0.00 C ATOM 152 NZ LYS A 11 1.859 4.298 -1.237 1.00 0.00 N ATOM 0 H LYS A 11 2.621 -0.538 -4.628 1.00 0.00 H new ATOM 0 HA LYS A 11 4.900 0.962 -5.782 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.610 2.971 -5.631 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.614 1.794 -6.464 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.000 2.455 -5.017 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.790 1.365 -3.895 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.270 3.538 -3.355 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.866 4.374 -3.991 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.391 3.254 -2.351 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.715 2.257 -1.784 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.181 4.321 -0.449 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.811 4.101 -0.869 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.859 5.219 -1.721 1.00 0.00 H new ATOM 162 N GLU A 12 4.173 0.506 -2.657 1.00 0.00 N ATOM 163 CA GLU A 12 4.615 0.517 -1.245 1.00 0.00 C ATOM 164 C GLU A 12 4.604 1.896 -0.541 1.00 0.00 C ATOM 165 O GLU A 12 4.327 2.926 -1.150 1.00 0.00 O ATOM 166 CB GLU A 12 5.997 -0.157 -1.059 1.00 0.00 C ATOM 167 CG GLU A 12 6.104 -1.607 -1.548 1.00 0.00 C ATOM 168 CD GLU A 12 6.679 -1.698 -2.970 1.00 0.00 C ATOM 169 OE1 GLU A 12 7.915 -1.544 -3.133 1.00 0.00 O ATOM 170 OE2 GLU A 12 5.905 -1.919 -3.928 1.00 0.00 O ATOM 0 H GLU A 12 3.344 -0.076 -2.775 1.00 0.00 H new ATOM 0 HA GLU A 12 3.845 -0.071 -0.747 1.00 0.00 H new ATOM 0 HB2 GLU A 12 6.744 0.439 -1.583 1.00 0.00 H new ATOM 0 HB3 GLU A 12 6.253 -0.131 0.000 1.00 0.00 H new ATOM 0 HG2 GLU A 12 6.737 -2.173 -0.865 1.00 0.00 H new ATOM 0 HG3 GLU A 12 5.117 -2.070 -1.526 1.00 0.00 H new ATOM 175 N ASN A 13 4.892 1.906 0.770 1.00 0.00 N ATOM 176 CA ASN A 13 4.996 3.086 1.646 1.00 0.00 C ATOM 177 C ASN A 13 3.610 3.722 1.900 1.00 0.00 C ATOM 178 O ASN A 13 3.255 4.733 1.283 1.00 0.00 O ATOM 179 CB ASN A 13 6.061 4.074 1.124 1.00 0.00 C ATOM 180 CG ASN A 13 6.398 5.154 2.148 1.00 0.00 C ATOM 181 OD1 ASN A 13 7.201 4.948 3.051 1.00 0.00 O ATOM 182 ND2 ASN A 13 5.805 6.331 2.043 1.00 0.00 N ATOM 0 H ASN A 13 5.069 1.039 1.278 1.00 0.00 H new ATOM 0 HA ASN A 13 5.350 2.766 2.626 1.00 0.00 H new ATOM 0 HB2 ASN A 13 6.967 3.526 0.866 1.00 0.00 H new ATOM 0 HB3 ASN A 13 5.701 4.544 0.209 1.00 0.00 H new ATOM 0 HD21 ASN A 13 6.015 7.070 2.714 1.00 0.00 H new ATOM 0 HD22 ASN A 13 5.137 6.500 1.291 1.00 0.00 H new