USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 84 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -118:sc= 0.882 (180deg=-0.352!) USER MOD Single : A 2 ASN :FLIP amide:sc= -0.643 F(o=-1.2!,f=-0.64) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc=-0.00983 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 7 N MET A 1 3.970 1.782 10.599 1.00 0.00 N ATOM 8 CA MET A 1 3.999 2.623 9.407 1.00 0.00 C ATOM 9 C MET A 1 4.486 1.836 8.194 1.00 0.00 C ATOM 10 O MET A 1 5.601 1.315 8.185 1.00 0.00 O ATOM 11 CB MET A 1 4.894 3.847 9.634 1.00 0.00 C ATOM 12 CG MET A 1 6.303 3.507 10.101 1.00 0.00 C ATOM 13 SD MET A 1 6.355 2.920 11.806 1.00 0.00 S ATOM 14 CE MET A 1 8.109 2.616 12.005 1.00 0.00 C ATOM 0 H1 MET A 1 2.994 1.711 10.950 1.00 0.00 H new ATOM 0 H2 MET A 1 4.323 0.833 10.363 1.00 0.00 H new ATOM 0 H3 MET A 1 4.573 2.202 11.335 1.00 0.00 H new ATOM 0 HA MET A 1 2.982 2.962 9.211 1.00 0.00 H new ATOM 0 HB2 MET A 1 4.957 4.415 8.706 1.00 0.00 H new ATOM 0 HB3 MET A 1 4.424 4.496 10.373 1.00 0.00 H new ATOM 0 HG2 MET A 1 6.723 2.743 9.446 1.00 0.00 H new ATOM 0 HG3 MET A 1 6.935 4.390 10.007 1.00 0.00 H new ATOM 0 HE1 MET A 1 8.302 2.247 13.012 1.00 0.00 H new ATOM 0 HE2 MET A 1 8.434 1.872 11.278 1.00 0.00 H new ATOM 0 HE3 MET A 1 8.659 3.543 11.846 1.00 0.00 H new ATOM 24 N ASN A 2 3.640 1.751 7.172 1.00 0.00 N ATOM 25 CA ASN A 2 3.988 1.032 5.952 1.00 0.00 C ATOM 26 C ASN A 2 3.790 1.923 4.732 1.00 0.00 C ATOM 27 O ASN A 2 3.600 1.436 3.617 1.00 0.00 O ATOM 28 CB ASN A 2 3.144 -0.237 5.813 1.00 0.00 C ATOM 29 CG ASN A 2 3.802 -1.290 4.934 1.00 0.00 C ATOM 30 OD1 ASN A 2 4.652 -0.858 4.004 1.00 0.00 O flip ATOM 31 ND2 ASN A 2 3.552 -2.485 5.094 1.00 0.00 N flip ATOM 0 H ASN A 2 2.710 2.170 7.165 1.00 0.00 H new ATOM 0 HA ASN A 2 5.039 0.748 6.015 1.00 0.00 H new ATOM 0 HB2 ASN A 2 2.963 -0.658 6.802 1.00 0.00 H new ATOM 0 HB3 ASN A 2 2.172 0.023 5.395 1.00 0.00 H new ATOM 0 HD21 ASN A 2 2.895 -2.776 5.818 1.00 0.00 H new ATOM 0 HD22 ASN A 2 4.002 -3.184 4.503 1.00 0.00 H new ATOM 38 N TRP A 3 3.824 3.233 4.944 1.00 0.00 N ATOM 39 CA TRP A 3 3.665 4.171 3.845 1.00 0.00 C ATOM 40 C TRP A 3 4.817 4.041 2.880 1.00 0.00 C ATOM 41 O TRP A 3 4.702 4.425 1.718 1.00 0.00 O ATOM 42 CB TRP A 3 3.623 5.606 4.338 1.00 0.00 C ATOM 43 CG TRP A 3 4.808 5.984 5.164 1.00 0.00 C ATOM 44 CD1 TRP A 3 4.905 5.918 6.514 1.00 0.00 C ATOM 45 CD2 TRP A 3 6.065 6.481 4.694 1.00 0.00 C ATOM 46 NE1 TRP A 3 6.133 6.374 6.926 1.00 0.00 N ATOM 47 CE2 TRP A 3 6.864 6.723 5.823 1.00 0.00 C ATOM 48 CE3 TRP A 3 6.588 6.753 3.432 1.00 0.00 C ATOM 49 CZ2 TRP A 3 8.155 7.227 5.722 1.00 0.00 C ATOM 50 CZ3 TRP A 3 7.872 7.250 3.332 1.00 0.00 C ATOM 51 CH2 TRP A 3 8.643 7.485 4.472 1.00 0.00 C ATOM 0 H TRP A 3 3.959 3.665 5.858 1.00 0.00 H new ATOM 0 HA TRP A 3 2.722 3.932 3.353 1.00 0.00 H new ATOM 0 HB2 TRP A 3 3.559 6.275 3.480 1.00 0.00 H new ATOM 0 HB3 TRP A 3 2.717 5.754 4.926 1.00 0.00 H new ATOM 0 HD1 TRP A 3 4.128 5.558 7.172 1.00 0.00 H new ATOM 0 HE1 TRP A 3 6.448 6.441 7.894 1.00 0.00 H new ATOM 0 HE3 TRP A 3 5.998 6.578 2.545 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 8.753 7.409 6.603 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 8.286 7.460 2.357 1.00 0.00 H new ATOM 0 HH2 TRP A 3 9.643 7.878 4.364 1.00 0.00 H new ATOM 62 N THR A 4 5.927 3.510 3.388 1.00 0.00 N ATOM 63 CA THR A 4 7.135 3.338 2.599 1.00 0.00 C ATOM 64 C THR A 4 6.803 3.032 1.143 1.00 0.00 C ATOM 65 O THR A 4 6.718 1.872 0.742 1.00 0.00 O ATOM 66 CB THR A 4 8.025 2.214 3.165 1.00 0.00 C ATOM 67 OG1 THR A 4 8.318 2.469 4.545 1.00 0.00 O ATOM 68 CG2 THR A 4 9.326 2.105 2.382 1.00 0.00 C ATOM 0 H THR A 4 6.010 3.190 4.353 1.00 0.00 H new ATOM 0 HA THR A 4 7.682 4.279 2.651 1.00 0.00 H new ATOM 0 HB THR A 4 7.483 1.273 3.074 1.00 0.00 H new ATOM 0 HG1 THR A 4 8.882 1.750 4.898 1.00 0.00 H new ATOM 0 HG21 THR A 4 9.937 1.305 2.801 1.00 0.00 H new ATOM 0 HG22 THR A 4 9.105 1.884 1.338 1.00 0.00 H new ATOM 0 HG23 THR A 4 9.869 3.048 2.446 1.00 0.00 H new ATOM 76 N GLY A 5 6.606 4.088 0.361 1.00 0.00 N ATOM 77 CA GLY A 5 6.270 3.921 -1.035 1.00 0.00 C ATOM 78 C GLY A 5 5.511 5.108 -1.608 1.00 0.00 C ATOM 79 O GLY A 5 5.264 5.165 -2.806 1.00 0.00 O ATOM 0 H GLY A 5 6.674 5.057 0.673 1.00 0.00 H new ATOM 0 HA2 GLY A 5 7.185 3.770 -1.608 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.668 3.020 -1.153 1.00 0.00 H new ATOM 83 N LEU A 6 5.138 6.059 -0.756 1.00 0.00 N ATOM 84 CA LEU A 6 4.399 7.244 -1.201 1.00 0.00 C ATOM 85 C LEU A 6 5.305 8.251 -1.897 1.00 0.00 C ATOM 86 O LEU A 6 4.932 9.409 -2.085 1.00 0.00 O ATOM 87 CB LEU A 6 3.722 7.920 -0.015 1.00 0.00 C ATOM 88 CG LEU A 6 4.590 8.040 1.243 1.00 0.00 C ATOM 89 CD1 LEU A 6 5.756 8.995 1.027 1.00 0.00 C ATOM 90 CD2 LEU A 6 3.767 8.487 2.438 1.00 0.00 C ATOM 0 H LEU A 6 5.333 6.035 0.245 1.00 0.00 H new ATOM 0 HA LEU A 6 3.650 6.905 -1.916 1.00 0.00 H new ATOM 0 HB2 LEU A 6 3.406 8.918 -0.317 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.820 7.362 0.236 1.00 0.00 H new ATOM 0 HG LEU A 6 4.993 7.048 1.449 1.00 0.00 H new ATOM 0 HD11 LEU A 6 6.350 9.056 1.939 1.00 0.00 H new ATOM 0 HD12 LEU A 6 6.380 8.629 0.211 1.00 0.00 H new ATOM 0 HD13 LEU A 6 5.374 9.985 0.776 1.00 0.00 H new ATOM 0 HD21 LEU A 6 4.410 8.563 3.315 1.00 0.00 H new ATOM 0 HD22 LEU A 6 3.321 9.460 2.230 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.978 7.760 2.629 1.00 0.00 H new ATOM 102 N TYR A 7 6.486 7.804 -2.279 1.00 0.00 N ATOM 103 CA TYR A 7 7.451 8.667 -2.942 1.00 0.00 C ATOM 104 C TYR A 7 8.066 7.995 -4.168 1.00 0.00 C ATOM 105 O TYR A 7 8.540 8.673 -5.080 1.00 0.00 O ATOM 106 CB TYR A 7 8.545 9.079 -1.958 1.00 0.00 C ATOM 107 CG TYR A 7 9.166 7.909 -1.241 1.00 0.00 C ATOM 108 CD1 TYR A 7 8.376 7.044 -0.506 1.00 0.00 C ATOM 109 CD2 TYR A 7 10.530 7.655 -1.315 1.00 0.00 C ATOM 110 CE1 TYR A 7 8.911 5.967 0.134 1.00 0.00 C ATOM 111 CE2 TYR A 7 11.083 6.568 -0.665 1.00 0.00 C ATOM 112 CZ TYR A 7 10.267 5.724 0.060 1.00 0.00 C ATOM 113 OH TYR A 7 10.807 4.635 0.706 1.00 0.00 O ATOM 0 H TYR A 7 6.803 6.844 -2.142 1.00 0.00 H new ATOM 0 HA TYR A 7 6.922 9.555 -3.288 1.00 0.00 H new ATOM 0 HB2 TYR A 7 9.322 9.623 -2.495 1.00 0.00 H new ATOM 0 HB3 TYR A 7 8.125 9.766 -1.224 1.00 0.00 H new ATOM 0 HD1 TYR A 7 7.314 7.226 -0.438 1.00 0.00 H new ATOM 0 HD2 TYR A 7 11.165 8.315 -1.887 1.00 0.00 H new ATOM 0 HE1 TYR A 7 8.274 5.303 0.699 1.00 0.00 H new ATOM 0 HE2 TYR A 7 12.145 6.381 -0.724 1.00 0.00 H new ATOM 0 HH TYR A 7 11.774 4.609 0.551 1.00 0.00 H new ATOM 123 N THR A 8 8.059 6.664 -4.190 1.00 0.00 N ATOM 124 CA THR A 8 8.625 5.921 -5.315 1.00 0.00 C ATOM 125 C THR A 8 7.834 4.657 -5.615 1.00 0.00 C ATOM 126 O THR A 8 8.214 3.870 -6.482 1.00 0.00 O ATOM 127 CB THR A 8 10.085 5.518 -5.048 1.00 0.00 C ATOM 128 OG1 THR A 8 10.133 4.583 -3.966 1.00 0.00 O ATOM 129 CG2 THR A 8 10.941 6.733 -4.719 1.00 0.00 C ATOM 0 H THR A 8 7.671 6.081 -3.448 1.00 0.00 H new ATOM 0 HA THR A 8 8.577 6.593 -6.172 1.00 0.00 H new ATOM 0 HB THR A 8 10.485 5.058 -5.952 1.00 0.00 H new ATOM 0 HG1 THR A 8 11.063 4.325 -3.797 1.00 0.00 H new ATOM 0 HG21 THR A 8 11.968 6.416 -4.535 1.00 0.00 H new ATOM 0 HG22 THR A 8 10.921 7.430 -5.557 1.00 0.00 H new ATOM 0 HG23 THR A 8 10.548 7.224 -3.829 1.00 0.00 H new ATOM 137 N LEU A 9 6.733 4.467 -4.905 1.00 0.00 N ATOM 138 CA LEU A 9 5.903 3.283 -5.094 1.00 0.00 C ATOM 139 C LEU A 9 4.419 3.616 -5.008 1.00 0.00 C ATOM 140 O LEU A 9 3.580 2.722 -4.966 1.00 0.00 O ATOM 141 CB LEU A 9 6.255 2.213 -4.060 1.00 0.00 C ATOM 142 CG LEU A 9 7.717 1.765 -4.059 1.00 0.00 C ATOM 143 CD1 LEU A 9 7.990 0.868 -2.867 1.00 0.00 C ATOM 144 CD2 LEU A 9 8.061 1.047 -5.355 1.00 0.00 C ATOM 0 H LEU A 9 6.392 5.114 -4.194 1.00 0.00 H new ATOM 0 HA LEU A 9 6.106 2.899 -6.094 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.007 2.593 -3.069 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.625 1.341 -4.234 1.00 0.00 H new ATOM 0 HG LEU A 9 8.349 2.650 -3.982 1.00 0.00 H new ATOM 0 HD11 LEU A 9 9.034 0.556 -2.878 1.00 0.00 H new ATOM 0 HD12 LEU A 9 7.784 1.414 -1.946 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.348 -0.011 -2.919 1.00 0.00 H new ATOM 0 HD21 LEU A 9 9.106 0.737 -5.333 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.424 0.169 -5.465 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.900 1.720 -6.197 1.00 0.00 H new ATOM 156 N LEU A 10 4.104 4.903 -4.968 1.00 0.00 N ATOM 157 CA LEU A 10 2.715 5.347 -4.898 1.00 0.00 C ATOM 158 C LEU A 10 1.901 4.712 -6.019 1.00 0.00 C ATOM 159 O LEU A 10 2.393 4.552 -7.137 1.00 0.00 O ATOM 160 CB LEU A 10 2.629 6.869 -4.977 1.00 0.00 C ATOM 161 CG LEU A 10 3.757 7.548 -5.754 1.00 0.00 C ATOM 162 CD1 LEU A 10 3.264 8.845 -6.368 1.00 0.00 C ATOM 163 CD2 LEU A 10 4.951 7.808 -4.847 1.00 0.00 C ATOM 0 H LEU A 10 4.789 5.659 -4.983 1.00 0.00 H new ATOM 0 HA LEU A 10 2.301 5.030 -3.941 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.679 7.139 -5.438 1.00 0.00 H new ATOM 0 HB3 LEU A 10 2.617 7.269 -3.963 1.00 0.00 H new ATOM 0 HG LEU A 10 4.076 6.882 -6.556 1.00 0.00 H new ATOM 0 HD11 LEU A 10 4.077 9.319 -6.919 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.439 8.635 -7.048 1.00 0.00 H new ATOM 0 HD13 LEU A 10 2.922 9.514 -5.579 1.00 0.00 H new ATOM 0 HD21 LEU A 10 5.743 8.292 -5.418 1.00 0.00 H new ATOM 0 HD22 LEU A 10 4.649 8.456 -4.025 1.00 0.00 H new ATOM 0 HD23 LEU A 10 5.317 6.862 -4.448 1.00 0.00 H new