USER MOD reduce.3.24.130724 H: found=0, std=0, add=61, rem=0, adj=0 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=-0.81) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=-0.26) USER MOD ----------------------------------------------------------------- ATOM 52 N ALA A 4 -1.678 -3.066 -2.451 1.00 0.00 N ATOM 53 CA ALA A 4 -0.829 -3.703 -3.470 1.00 0.00 C ATOM 54 C ALA A 4 -1.570 -4.735 -4.349 1.00 0.00 C ATOM 55 O ALA A 4 -1.200 -4.933 -5.507 1.00 0.00 O ATOM 56 CB ALA A 4 0.332 -4.373 -2.722 1.00 0.00 C ATOM 0 HA ALA A 4 -0.487 -2.937 -4.166 1.00 0.00 H new ATOM 0 HB1 ALA A 4 0.993 -4.861 -3.438 1.00 0.00 H new ATOM 0 HB2 ALA A 4 0.891 -3.619 -2.168 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -0.062 -5.115 -2.028 1.00 0.00 H new ATOM 62 N GLY A 5 -2.591 -5.416 -3.798 1.00 0.00 N ATOM 63 CA GLY A 5 -3.310 -6.518 -4.466 1.00 0.00 C ATOM 64 C GLY A 5 -2.523 -7.837 -4.478 1.00 0.00 C ATOM 65 O GLY A 5 -2.626 -8.593 -5.444 1.00 0.00 O ATOM 0 H GLY A 5 -2.945 -5.214 -2.863 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -4.264 -6.677 -3.964 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -3.534 -6.227 -5.492 1.00 0.00 H new ATOM 69 N VAL A 6 -1.726 -8.099 -3.432 1.00 0.00 N ATOM 70 CA VAL A 6 -0.733 -9.201 -3.348 1.00 0.00 C ATOM 71 C VAL A 6 -0.119 -9.325 -1.947 1.00 0.00 C ATOM 72 O VAL A 6 -0.199 -10.373 -1.309 1.00 0.00 O ATOM 73 CB VAL A 6 0.380 -9.056 -4.430 1.00 0.00 C ATOM 74 CG1 VAL A 6 1.177 -7.734 -4.419 1.00 0.00 C ATOM 75 CG2 VAL A 6 1.346 -10.251 -4.409 1.00 0.00 C ATOM 0 H VAL A 6 -1.750 -7.532 -2.584 1.00 0.00 H new ATOM 0 HA VAL A 6 -1.278 -10.124 -3.547 1.00 0.00 H new ATOM 0 HB VAL A 6 -0.183 -9.037 -5.363 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.921 -7.751 -5.216 1.00 0.00 H new ATOM 0 HG12 VAL A 6 0.496 -6.897 -4.576 1.00 0.00 H new ATOM 0 HG13 VAL A 6 1.678 -7.619 -3.458 1.00 0.00 H new ATOM 0 HG21 VAL A 6 2.108 -10.116 -5.176 1.00 0.00 H new ATOM 0 HG22 VAL A 6 1.823 -10.316 -3.431 1.00 0.00 H new ATOM 0 HG23 VAL A 6 0.793 -11.170 -4.605 1.00 0.00 H new ATOM 85 N GLY A 7 0.491 -8.233 -1.483 1.00 0.00 N ATOM 86 CA GLY A 7 1.285 -8.142 -0.250 1.00 0.00 C ATOM 87 C GLY A 7 2.223 -6.942 -0.327 1.00 0.00 C ATOM 88 O GLY A 7 1.791 -5.813 -0.100 1.00 0.00 O ATOM 0 H GLY A 7 0.444 -7.343 -1.979 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.625 -8.045 0.612 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.861 -9.057 -0.109 1.00 0.00 H new ATOM 92 N GLN A 8 3.481 -7.172 -0.718 1.00 0.00 N ATOM 93 CA GLN A 8 4.438 -6.110 -1.054 1.00 0.00 C ATOM 94 C GLN A 8 5.248 -6.453 -2.330 1.00 0.00 C ATOM 95 O GLN A 8 6.471 -6.611 -2.293 1.00 0.00 O ATOM 96 CB GLN A 8 5.321 -5.694 0.147 1.00 0.00 C ATOM 97 CG GLN A 8 4.632 -4.808 1.214 1.00 0.00 C ATOM 98 CD GLN A 8 3.931 -5.569 2.351 1.00 0.00 C ATOM 99 OE1 GLN A 8 3.785 -6.786 2.368 1.00 0.00 O ATOM 100 NE2 GLN A 8 3.491 -4.873 3.382 1.00 0.00 N ATOM 0 H GLN A 8 3.869 -8.111 -0.811 1.00 0.00 H new ATOM 0 HA GLN A 8 3.856 -5.220 -1.293 1.00 0.00 H new ATOM 0 HB2 GLN A 8 5.688 -6.597 0.634 1.00 0.00 H new ATOM 0 HB3 GLN A 8 6.192 -5.161 -0.234 1.00 0.00 H new ATOM 0 HG2 GLN A 8 5.380 -4.146 1.650 1.00 0.00 H new ATOM 0 HG3 GLN A 8 3.897 -4.175 0.717 1.00 0.00 H new ATOM 0 HE21 GLN A 8 3.599 -3.859 3.396 1.00 0.00 H new ATOM 0 HE22 GLN A 8 3.043 -5.349 4.165 1.00 0.00 H new ATOM 121 N TRP A 10 4.787 -4.354 -5.620 1.00 0.00 N ATOM 122 CA TRP A 10 4.152 -3.154 -6.188 1.00 0.00 C ATOM 123 C TRP A 10 5.133 -1.949 -6.174 1.00 0.00 C ATOM 124 O TRP A 10 6.220 -2.048 -6.751 1.00 0.00 O ATOM 125 CB TRP A 10 2.803 -2.889 -5.469 1.00 0.00 C ATOM 126 CG TRP A 10 2.866 -2.539 -4.006 1.00 0.00 C ATOM 127 CD1 TRP A 10 3.473 -3.271 -3.052 1.00 0.00 C ATOM 128 CD2 TRP A 10 2.333 -1.377 -3.304 1.00 0.00 C ATOM 129 NE1 TRP A 10 3.391 -2.642 -1.829 1.00 0.00 N ATOM 130 CE2 TRP A 10 2.696 -1.466 -1.928 1.00 0.00 C ATOM 131 CE3 TRP A 10 1.645 -0.220 -3.702 1.00 0.00 C ATOM 132 CZ2 TRP A 10 2.408 -0.464 -0.997 1.00 0.00 C ATOM 133 CZ3 TRP A 10 1.303 0.770 -2.761 1.00 0.00 C ATOM 134 CH2 TRP A 10 1.677 0.654 -1.413 1.00 0.00 C ATOM 0 HA TRP A 10 3.915 -3.314 -7.240 1.00 0.00 H new ATOM 0 HB2 TRP A 10 2.295 -2.077 -5.990 1.00 0.00 H new ATOM 0 HB3 TRP A 10 2.180 -3.777 -5.578 1.00 0.00 H new ATOM 0 HD1 TRP A 10 3.958 -4.221 -3.222 1.00 0.00 H new ATOM 0 HE1 TRP A 10 3.794 -3.004 -0.965 1.00 0.00 H new ATOM 0 HE3 TRP A 10 1.376 -0.088 -4.739 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 2.744 -0.551 0.026 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 0.742 1.635 -3.083 1.00 0.00 H new ATOM 0 HH2 TRP A 10 1.403 1.421 -0.704 1.00 0.00 H new ATOM 144 N LYS A 11 4.763 -0.808 -5.561 1.00 0.00 N ATOM 145 CA LYS A 11 5.634 0.373 -5.375 1.00 0.00 C ATOM 146 C LYS A 11 6.242 0.529 -3.952 1.00 0.00 C ATOM 147 O LYS A 11 7.285 1.172 -3.802 1.00 0.00 O ATOM 148 CB LYS A 11 4.870 1.636 -5.829 1.00 0.00 C ATOM 149 CG LYS A 11 3.755 2.065 -4.860 1.00 0.00 C ATOM 150 CD LYS A 11 4.073 3.348 -4.089 1.00 0.00 C ATOM 151 CE LYS A 11 3.187 3.427 -2.834 1.00 0.00 C ATOM 152 NZ LYS A 11 3.504 4.640 -2.036 1.00 0.00 N ATOM 0 H LYS A 11 3.829 -0.677 -5.172 1.00 0.00 H new ATOM 0 HA LYS A 11 6.512 0.221 -6.003 1.00 0.00 H new ATOM 0 HB2 LYS A 11 5.578 2.457 -5.941 1.00 0.00 H new ATOM 0 HB3 LYS A 11 4.435 1.453 -6.812 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.832 2.208 -5.422 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.573 1.259 -4.149 1.00 0.00 H new ATOM 0 HD2 LYS A 11 5.125 3.363 -3.805 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.902 4.218 -4.723 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.137 3.443 -3.126 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.334 2.536 -2.223 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.894 4.671 -1.195 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.501 4.610 -1.740 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.340 5.489 -2.614 1.00 0.00 H new ATOM 162 N GLU A 12 5.592 -0.050 -2.932 1.00 0.00 N ATOM 163 CA GLU A 12 5.907 0.003 -1.489 1.00 0.00 C ATOM 164 C GLU A 12 5.949 1.415 -0.848 1.00 0.00 C ATOM 165 O GLU A 12 5.700 2.424 -1.503 1.00 0.00 O ATOM 166 CB GLU A 12 7.193 -0.797 -1.153 1.00 0.00 C ATOM 167 CG GLU A 12 7.180 -2.286 -1.526 1.00 0.00 C ATOM 168 CD GLU A 12 7.579 -2.551 -2.987 1.00 0.00 C ATOM 169 OE1 GLU A 12 8.739 -2.254 -3.365 1.00 0.00 O ATOM 170 OE2 GLU A 12 6.746 -3.086 -3.751 1.00 0.00 O ATOM 0 H GLU A 12 4.762 -0.616 -3.105 1.00 0.00 H new ATOM 0 HA GLU A 12 5.046 -0.477 -1.025 1.00 0.00 H new ATOM 0 HB2 GLU A 12 8.034 -0.324 -1.660 1.00 0.00 H new ATOM 0 HB3 GLU A 12 7.379 -0.713 -0.082 1.00 0.00 H new ATOM 0 HG2 GLU A 12 7.861 -2.824 -0.867 1.00 0.00 H new ATOM 0 HG3 GLU A 12 6.182 -2.689 -1.350 1.00 0.00 H new ATOM 175 N ASN A 13 6.219 1.462 0.468 1.00 0.00 N ATOM 176 CA ASN A 13 6.533 2.601 1.359 1.00 0.00 C ATOM 177 C ASN A 13 5.347 2.993 2.270 1.00 0.00 C ATOM 178 O ASN A 13 5.514 3.067 3.491 1.00 0.00 O ATOM 179 CB ASN A 13 7.105 3.823 0.612 1.00 0.00 C ATOM 180 CG ASN A 13 7.743 4.839 1.560 1.00 0.00 C ATOM 181 OD1 ASN A 13 8.524 4.498 2.442 1.00 0.00 O ATOM 182 ND2 ASN A 13 7.450 6.118 1.398 1.00 0.00 N ATOM 0 H ASN A 13 6.224 0.593 1.003 1.00 0.00 H new ATOM 0 HA ASN A 13 7.329 2.240 2.010 1.00 0.00 H new ATOM 0 HB2 ASN A 13 7.849 3.488 -0.111 1.00 0.00 H new ATOM 0 HB3 ASN A 13 6.307 4.307 0.048 1.00 0.00 H new ATOM 0 HD21 ASN A 13 7.873 6.819 2.006 1.00 0.00 H new ATOM 0 HD22 ASN A 13 6.801 6.404 0.665 1.00 0.00 H new