USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 97 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 1 GLY N :NH3+ -125:sc= 0.144 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=0.053) USER MOD Single : A 8 ASN : amide:sc= -2.23! C(o=-2.2!,f=-4.5!) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 25:sc= 1.11 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.541 10.924 -1.095 1.00 0.00 N ATOM 2 CA GLY A 1 1.649 11.196 0.360 1.00 0.00 C ATOM 3 C GLY A 1 0.695 10.328 1.114 1.00 0.00 C ATOM 4 O GLY A 1 0.060 9.471 0.537 1.00 0.00 O ATOM 0 H1 GLY A 1 2.478 10.679 -1.473 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.886 10.131 -1.252 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.182 11.771 -1.581 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.668 11.010 0.698 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.434 12.246 0.559 1.00 0.00 H new ATOM 10 N GLU A 2 0.604 10.567 2.397 1.00 0.00 N ATOM 11 CA GLU A 2 -0.315 9.762 3.265 1.00 0.00 C ATOM 12 C GLU A 2 -1.788 10.179 3.157 1.00 0.00 C ATOM 13 O GLU A 2 -2.665 9.355 3.338 1.00 0.00 O ATOM 14 CB GLU A 2 0.154 9.893 4.736 1.00 0.00 C ATOM 15 CG GLU A 2 1.695 9.713 4.855 1.00 0.00 C ATOM 16 CD GLU A 2 2.165 8.470 4.068 1.00 0.00 C ATOM 17 OE1 GLU A 2 1.888 7.384 4.549 1.00 0.00 O ATOM 18 OE2 GLU A 2 2.771 8.677 3.028 1.00 0.00 O ATOM 0 H GLU A 2 1.130 11.291 2.887 1.00 0.00 H new ATOM 0 HA GLU A 2 -0.264 8.730 2.919 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -0.132 10.870 5.126 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -0.350 9.146 5.349 1.00 0.00 H new ATOM 0 HG2 GLU A 2 2.200 10.601 4.475 1.00 0.00 H new ATOM 0 HG3 GLU A 2 1.974 9.612 5.904 1.00 0.00 H new ATOM 59 N LEU A 5 -2.782 8.135 0.375 1.00 0.00 N ATOM 60 CA LEU A 5 -2.390 6.688 0.477 1.00 0.00 C ATOM 61 C LEU A 5 -3.202 5.943 1.544 1.00 0.00 C ATOM 62 O LEU A 5 -3.254 4.728 1.528 1.00 0.00 O ATOM 63 CB LEU A 5 -0.889 6.580 0.826 1.00 0.00 C ATOM 64 CG LEU A 5 -0.015 6.665 -0.458 1.00 0.00 C ATOM 65 CD1 LEU A 5 1.472 6.740 -0.045 1.00 0.00 C ATOM 66 CD2 LEU A 5 -0.231 5.415 -1.351 1.00 0.00 C ATOM 0 HA LEU A 5 -2.595 6.227 -0.489 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.612 7.380 1.513 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.697 5.638 1.340 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.301 7.552 -1.023 1.00 0.00 H new ATOM 0 HD11 LEU A 5 2.095 6.800 -0.937 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.634 7.625 0.571 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.737 5.848 0.523 1.00 0.00 H new ATOM 0 HD21 LEU A 5 0.389 5.494 -2.244 1.00 0.00 H new ATOM 0 HD22 LEU A 5 0.045 4.519 -0.795 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -1.280 5.353 -1.642 1.00 0.00 H new ATOM 78 N GLN A 6 -3.807 6.686 2.437 1.00 0.00 N ATOM 79 CA GLN A 6 -4.629 6.066 3.528 1.00 0.00 C ATOM 80 C GLN A 6 -5.703 5.138 2.936 1.00 0.00 C ATOM 81 O GLN A 6 -5.964 4.072 3.458 1.00 0.00 O ATOM 82 CB GLN A 6 -5.287 7.198 4.357 1.00 0.00 C ATOM 83 CG GLN A 6 -6.039 8.198 3.444 1.00 0.00 C ATOM 84 CD GLN A 6 -6.369 9.467 4.234 1.00 0.00 C ATOM 85 OE1 GLN A 6 -5.494 10.195 4.659 1.00 0.00 O ATOM 86 NE2 GLN A 6 -7.618 9.769 4.453 1.00 0.00 N ATOM 0 H GLN A 6 -3.768 7.705 2.459 1.00 0.00 H new ATOM 0 HA GLN A 6 -3.988 5.464 4.172 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -5.982 6.767 5.078 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -4.523 7.726 4.927 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -5.426 8.446 2.577 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -6.955 7.744 3.067 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -8.359 9.163 4.100 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -7.855 10.611 4.978 1.00 0.00 H new ATOM 112 N ASN A 8 -5.500 3.790 -0.012 1.00 0.00 N ATOM 113 CA ASN A 8 -4.751 2.695 -0.699 1.00 0.00 C ATOM 114 C ASN A 8 -4.278 1.658 0.332 1.00 0.00 C ATOM 115 O ASN A 8 -3.906 0.555 -0.020 1.00 0.00 O ATOM 116 CB ASN A 8 -3.534 3.293 -1.433 1.00 0.00 C ATOM 117 CG ASN A 8 -4.005 4.282 -2.505 1.00 0.00 C ATOM 118 OD1 ASN A 8 -3.777 5.471 -2.419 1.00 0.00 O ATOM 119 ND2 ASN A 8 -4.666 3.838 -3.537 1.00 0.00 N ATOM 0 HA ASN A 8 -5.406 2.204 -1.419 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -2.881 3.799 -0.721 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.948 2.497 -1.893 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -4.983 4.487 -4.257 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -4.866 2.842 -3.624 1.00 0.00 H new ATOM 126 N GLN A 9 -4.308 2.052 1.582 1.00 0.00 N ATOM 127 CA GLN A 9 -3.876 1.148 2.690 1.00 0.00 C ATOM 128 C GLN A 9 -4.862 -0.012 2.901 1.00 0.00 C ATOM 129 O GLN A 9 -4.545 -0.963 3.590 1.00 0.00 O ATOM 130 CB GLN A 9 -3.757 1.984 3.981 1.00 0.00 C ATOM 131 CG GLN A 9 -2.663 1.393 4.892 1.00 0.00 C ATOM 132 CD GLN A 9 -2.701 2.101 6.252 1.00 0.00 C ATOM 133 OE1 GLN A 9 -2.949 1.495 7.275 1.00 0.00 O ATOM 134 NE2 GLN A 9 -2.462 3.383 6.307 1.00 0.00 N ATOM 0 H GLN A 9 -4.618 2.976 1.884 1.00 0.00 H new ATOM 0 HA GLN A 9 -2.915 0.706 2.428 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -3.517 3.018 3.734 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -4.712 1.996 4.506 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -2.821 0.322 5.022 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -1.683 1.518 4.431 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -2.253 3.900 5.453 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -2.484 3.868 7.204 1.00 0.00 H new ATOM 160 N LEU A 11 -6.553 -1.471 0.131 1.00 0.00 N ATOM 161 CA LEU A 11 -6.455 -2.403 -1.033 1.00 0.00 C ATOM 162 C LEU A 11 -5.061 -3.037 -1.037 1.00 0.00 C ATOM 163 O LEU A 11 -4.847 -4.026 -1.706 1.00 0.00 O ATOM 164 CB LEU A 11 -6.707 -1.624 -2.357 1.00 0.00 C ATOM 165 CG LEU A 11 -5.771 -0.392 -2.537 1.00 0.00 C ATOM 166 CD1 LEU A 11 -4.399 -0.823 -3.125 1.00 0.00 C ATOM 167 CD2 LEU A 11 -6.455 0.607 -3.501 1.00 0.00 C ATOM 0 HA LEU A 11 -7.208 -3.186 -0.951 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.570 -2.301 -3.200 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -7.744 -1.290 -2.382 1.00 0.00 H new ATOM 0 HG LEU A 11 -5.596 0.071 -1.566 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -3.762 0.054 -3.242 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -3.920 -1.532 -2.450 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.551 -1.293 -4.096 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.813 1.477 -3.639 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.625 0.125 -4.464 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.409 0.923 -3.080 1.00 0.00 H new ATOM 179 N ILE A 12 -4.144 -2.464 -0.292 1.00 0.00 N ATOM 180 CA ILE A 12 -2.770 -3.046 -0.261 1.00 0.00 C ATOM 181 C ILE A 12 -2.756 -4.279 0.653 1.00 0.00 C ATOM 182 O ILE A 12 -1.988 -5.192 0.415 1.00 0.00 O ATOM 183 CB ILE A 12 -1.768 -1.960 0.248 1.00 0.00 C ATOM 184 CG1 ILE A 12 -0.320 -2.390 -0.121 1.00 0.00 C ATOM 185 CG2 ILE A 12 -1.881 -1.753 1.776 1.00 0.00 C ATOM 186 CD1 ILE A 12 0.642 -1.198 0.032 1.00 0.00 C ATOM 0 H ILE A 12 -4.286 -1.635 0.284 1.00 0.00 H new ATOM 0 HA ILE A 12 -2.470 -3.359 -1.261 1.00 0.00 H new ATOM 0 HB ILE A 12 -2.013 -1.013 -0.233 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -0.001 -3.210 0.523 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.292 -2.760 -1.146 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -1.169 -0.991 2.094 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -2.892 -1.432 2.026 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -1.661 -2.690 2.287 1.00 0.00 H new ATOM 0 HD11 ILE A 12 1.653 -1.511 -0.229 1.00 0.00 H new ATOM 0 HD12 ILE A 12 0.329 -0.391 -0.630 1.00 0.00 H new ATOM 0 HD13 ILE A 12 0.626 -0.847 1.064 1.00 0.00 H new ATOM 198 N ARG A 13 -3.600 -4.277 1.663 1.00 0.00 N ATOM 199 CA ARG A 13 -3.636 -5.453 2.593 1.00 0.00 C ATOM 200 C ARG A 13 -4.206 -6.689 1.880 1.00 0.00 C ATOM 201 O ARG A 13 -3.732 -7.788 2.096 1.00 0.00 O ATOM 202 CB ARG A 13 -4.506 -5.104 3.834 1.00 0.00 C ATOM 203 CG ARG A 13 -5.936 -4.713 3.417 1.00 0.00 C ATOM 204 CD ARG A 13 -6.929 -5.851 3.699 1.00 0.00 C ATOM 205 NE ARG A 13 -8.180 -5.566 2.928 1.00 0.00 N ATOM 206 CZ ARG A 13 -9.250 -6.309 3.051 1.00 0.00 C ATOM 207 NH1 ARG A 13 -9.255 -7.341 3.855 1.00 0.00 N ATOM 208 NH2 ARG A 13 -10.303 -5.991 2.352 1.00 0.00 N ATOM 0 H ARG A 13 -4.254 -3.525 1.880 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.620 -5.682 2.914 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.542 -5.959 4.509 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -4.047 -4.283 4.384 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -6.243 -3.817 3.957 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -5.953 -4.467 2.355 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -6.506 -6.810 3.400 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -7.144 -5.916 4.766 1.00 0.00 H new ATOM 0 HE ARG A 13 -8.199 -4.771 2.289 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -8.420 -7.573 4.393 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -10.094 -7.914 3.944 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -10.278 -5.182 1.731 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -11.152 -6.551 2.426 1.00 0.00 H new ATOM 239 N LYS A 15 -4.245 -7.006 -1.404 1.00 0.00 N ATOM 240 CA LYS A 15 -3.354 -7.241 -2.582 1.00 0.00 C ATOM 241 C LYS A 15 -1.913 -7.484 -2.101 1.00 0.00 C ATOM 242 O LYS A 15 -0.966 -7.262 -2.834 1.00 0.00 O ATOM 243 CB LYS A 15 -3.420 -6.003 -3.511 1.00 0.00 C ATOM 244 CG LYS A 15 -3.191 -6.421 -4.989 1.00 0.00 C ATOM 245 CD LYS A 15 -4.542 -6.796 -5.669 1.00 0.00 C ATOM 246 CE LYS A 15 -4.662 -8.325 -5.835 1.00 0.00 C ATOM 247 NZ LYS A 15 -6.098 -8.704 -5.955 1.00 0.00 N ATOM 0 HA LYS A 15 -3.683 -8.121 -3.134 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -4.390 -5.516 -3.410 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -2.666 -5.275 -3.211 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.718 -5.604 -5.534 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -2.509 -7.270 -5.031 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -5.373 -6.424 -5.069 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.611 -6.313 -6.644 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.115 -8.649 -6.720 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -4.212 -8.830 -4.980 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -6.177 -9.735 -6.067 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -6.608 -8.409 -5.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -6.513 -8.233 -6.784 1.00 0.00 H new ATOM 261 N SER A 16 -1.791 -7.935 -0.876 1.00 0.00 N ATOM 262 CA SER A 16 -0.445 -8.213 -0.287 1.00 0.00 C ATOM 263 C SER A 16 0.189 -9.398 -1.035 1.00 0.00 C ATOM 264 O SER A 16 -0.106 -10.544 -0.757 1.00 0.00 O ATOM 265 CB SER A 16 -0.618 -8.547 1.207 1.00 0.00 C ATOM 266 OG SER A 16 -0.875 -7.288 1.812 1.00 0.00 O ATOM 0 H SER A 16 -2.576 -8.124 -0.253 1.00 0.00 H new ATOM 0 HA SER A 16 0.206 -7.344 -0.384 1.00 0.00 H new ATOM 0 HB2 SER A 16 -1.441 -9.243 1.368 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.278 -9.012 1.618 1.00 0.00 H new ATOM 0 HG SER A 16 -1.254 -6.676 1.146 1.00 0.00 H new