USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=4 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+ 156:sc= 1.28 (180deg=1.01) USER MOD Single : A 2 ASN : amide:sc= -1.25! K(o=-1.3!,f=-0.57) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot -80:sc= -1.51! USER MOD Single : A 8 THR OG1 : rot -89:sc= 0.938 USER MOD ----------------------------------------------------------------- ATOM 7 N MET A 1 8.273 -0.851 8.942 1.00 0.00 N ATOM 8 CA MET A 1 7.662 0.121 8.043 1.00 0.00 C ATOM 9 C MET A 1 7.983 -0.202 6.587 1.00 0.00 C ATOM 10 O MET A 1 9.119 -0.033 6.142 1.00 0.00 O ATOM 11 CB MET A 1 8.145 1.535 8.376 1.00 0.00 C ATOM 12 CG MET A 1 7.593 2.082 9.682 1.00 0.00 C ATOM 13 SD MET A 1 8.185 1.178 11.126 1.00 0.00 S ATOM 14 CE MET A 1 7.361 2.067 12.444 1.00 0.00 C ATOM 0 H1 MET A 1 8.400 -0.423 9.881 1.00 0.00 H new ATOM 0 H2 MET A 1 7.657 -1.685 9.022 1.00 0.00 H new ATOM 0 H3 MET A 1 9.199 -1.139 8.565 1.00 0.00 H new ATOM 0 HA MET A 1 6.582 0.069 8.181 1.00 0.00 H new ATOM 0 HB2 MET A 1 9.234 1.534 8.425 1.00 0.00 H new ATOM 0 HB3 MET A 1 7.863 2.206 7.564 1.00 0.00 H new ATOM 0 HG2 MET A 1 7.871 3.132 9.777 1.00 0.00 H new ATOM 0 HG3 MET A 1 6.504 2.042 9.656 1.00 0.00 H new ATOM 0 HE1 MET A 1 7.628 1.625 13.404 1.00 0.00 H new ATOM 0 HE2 MET A 1 7.671 3.112 12.427 1.00 0.00 H new ATOM 0 HE3 MET A 1 6.282 2.006 12.305 1.00 0.00 H new ATOM 24 N ASN A 2 6.980 -0.670 5.853 1.00 0.00 N ATOM 25 CA ASN A 2 7.160 -1.010 4.446 1.00 0.00 C ATOM 26 C ASN A 2 6.312 -0.100 3.562 1.00 0.00 C ATOM 27 O ASN A 2 5.986 -0.446 2.427 1.00 0.00 O ATOM 28 CB ASN A 2 6.791 -2.473 4.193 1.00 0.00 C ATOM 29 CG ASN A 2 7.478 -3.051 2.966 1.00 0.00 C ATOM 30 OD1 ASN A 2 7.703 -4.258 2.882 1.00 0.00 O ATOM 31 ND2 ASN A 2 7.824 -2.194 2.006 1.00 0.00 N ATOM 0 H ASN A 2 6.036 -0.823 6.207 1.00 0.00 H new ATOM 0 HA ASN A 2 8.211 -0.865 4.195 1.00 0.00 H new ATOM 0 HB2 ASN A 2 7.059 -3.067 5.067 1.00 0.00 H new ATOM 0 HB3 ASN A 2 5.711 -2.555 4.071 1.00 0.00 H new ATOM 0 HD21 ASN A 2 8.292 -2.532 1.165 1.00 0.00 H new ATOM 0 HD22 ASN A 2 7.620 -1.200 2.112 1.00 0.00 H new ATOM 38 N TRP A 3 5.948 1.062 4.090 1.00 0.00 N ATOM 39 CA TRP A 3 5.152 2.013 3.329 1.00 0.00 C ATOM 40 C TRP A 3 5.990 2.658 2.254 1.00 0.00 C ATOM 41 O TRP A 3 5.468 3.379 1.406 1.00 0.00 O ATOM 42 CB TRP A 3 4.588 3.106 4.217 1.00 0.00 C ATOM 43 CG TRP A 3 5.636 3.885 4.943 1.00 0.00 C ATOM 44 CD1 TRP A 3 6.127 3.623 6.177 1.00 0.00 C ATOM 45 CD2 TRP A 3 6.322 5.049 4.475 1.00 0.00 C ATOM 46 NE1 TRP A 3 7.053 4.572 6.531 1.00 0.00 N ATOM 47 CE2 TRP A 3 7.192 5.458 5.496 1.00 0.00 C ATOM 48 CE3 TRP A 3 6.278 5.789 3.296 1.00 0.00 C ATOM 49 CZ2 TRP A 3 8.004 6.577 5.372 1.00 0.00 C ATOM 50 CZ3 TRP A 3 7.090 6.897 3.170 1.00 0.00 C ATOM 51 CH2 TRP A 3 7.942 7.285 4.205 1.00 0.00 C ATOM 0 H TRP A 3 6.189 1.366 5.033 1.00 0.00 H new ATOM 0 HA TRP A 3 4.328 1.456 2.883 1.00 0.00 H new ATOM 0 HB2 TRP A 3 3.996 3.789 3.608 1.00 0.00 H new ATOM 0 HB3 TRP A 3 3.910 2.659 4.944 1.00 0.00 H new ATOM 0 HD1 TRP A 3 5.832 2.787 6.794 1.00 0.00 H new ATOM 0 HE1 TRP A 3 7.555 4.611 7.418 1.00 0.00 H new ATOM 0 HE3 TRP A 3 5.618 5.500 2.492 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 8.664 6.878 6.172 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 7.066 7.473 2.257 1.00 0.00 H new ATOM 0 HH2 TRP A 3 8.563 8.160 4.081 1.00 0.00 H new ATOM 62 N THR A 4 7.293 2.411 2.311 1.00 0.00 N ATOM 63 CA THR A 4 8.213 2.980 1.347 1.00 0.00 C ATOM 64 C THR A 4 7.693 2.776 -0.073 1.00 0.00 C ATOM 65 O THR A 4 8.061 1.816 -0.751 1.00 0.00 O ATOM 66 CB THR A 4 9.620 2.361 1.473 1.00 0.00 C ATOM 67 OG1 THR A 4 10.110 2.534 2.808 1.00 0.00 O ATOM 68 CG2 THR A 4 10.589 3.001 0.489 1.00 0.00 C ATOM 0 H THR A 4 7.732 1.820 3.017 1.00 0.00 H new ATOM 0 HA THR A 4 8.286 4.047 1.558 1.00 0.00 H new ATOM 0 HB THR A 4 9.545 1.298 1.243 1.00 0.00 H new ATOM 0 HG1 THR A 4 11.003 2.137 2.883 1.00 0.00 H new ATOM 0 HG21 THR A 4 11.573 2.546 0.599 1.00 0.00 H new ATOM 0 HG22 THR A 4 10.230 2.846 -0.528 1.00 0.00 H new ATOM 0 HG23 THR A 4 10.659 4.070 0.690 1.00 0.00 H new ATOM 76 N GLY A 5 6.824 3.681 -0.510 1.00 0.00 N ATOM 77 CA GLY A 5 6.247 3.577 -1.834 1.00 0.00 C ATOM 78 C GLY A 5 4.901 4.280 -1.956 1.00 0.00 C ATOM 79 O GLY A 5 4.132 3.991 -2.870 1.00 0.00 O ATOM 0 H GLY A 5 6.509 4.486 0.032 1.00 0.00 H new ATOM 0 HA2 GLY A 5 6.940 4.003 -2.560 1.00 0.00 H new ATOM 0 HA3 GLY A 5 6.125 2.524 -2.089 1.00 0.00 H new ATOM 83 N LEU A 6 4.604 5.187 -1.025 1.00 0.00 N ATOM 84 CA LEU A 6 3.348 5.938 -1.050 1.00 0.00 C ATOM 85 C LEU A 6 3.598 7.381 -1.462 1.00 0.00 C ATOM 86 O LEU A 6 2.746 8.251 -1.281 1.00 0.00 O ATOM 87 CB LEU A 6 2.682 5.917 0.327 1.00 0.00 C ATOM 88 CG LEU A 6 3.618 6.209 1.506 1.00 0.00 C ATOM 89 CD1 LEU A 6 4.065 7.665 1.522 1.00 0.00 C ATOM 90 CD2 LEU A 6 2.959 5.857 2.829 1.00 0.00 C ATOM 0 H LEU A 6 5.217 5.420 -0.243 1.00 0.00 H new ATOM 0 HA LEU A 6 2.688 5.464 -1.777 1.00 0.00 H new ATOM 0 HB2 LEU A 6 1.874 6.649 0.334 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.226 4.938 0.478 1.00 0.00 H new ATOM 0 HG LEU A 6 4.500 5.582 1.374 1.00 0.00 H new ATOM 0 HD11 LEU A 6 4.727 7.833 2.372 1.00 0.00 H new ATOM 0 HD12 LEU A 6 4.596 7.893 0.598 1.00 0.00 H new ATOM 0 HD13 LEU A 6 3.192 8.313 1.608 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.646 6.074 3.647 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.051 6.447 2.951 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.707 4.797 2.839 1.00 0.00 H new ATOM 102 N TYR A 7 4.772 7.619 -2.021 1.00 0.00 N ATOM 103 CA TYR A 7 5.166 8.955 -2.433 1.00 0.00 C ATOM 104 C TYR A 7 5.892 8.964 -3.781 1.00 0.00 C ATOM 105 O TYR A 7 5.515 9.706 -4.688 1.00 0.00 O ATOM 106 CB TYR A 7 6.060 9.567 -1.355 1.00 0.00 C ATOM 107 CG TYR A 7 7.197 8.660 -0.958 1.00 0.00 C ATOM 108 CD1 TYR A 7 6.940 7.393 -0.462 1.00 0.00 C ATOM 109 CD2 TYR A 7 8.521 9.051 -1.108 1.00 0.00 C ATOM 110 CE1 TYR A 7 7.953 6.544 -0.128 1.00 0.00 C ATOM 111 CE2 TYR A 7 9.555 8.200 -0.766 1.00 0.00 C ATOM 112 CZ TYR A 7 9.265 6.944 -0.277 1.00 0.00 C ATOM 113 OH TYR A 7 10.287 6.087 0.060 1.00 0.00 O ATOM 0 H TYR A 7 5.473 6.900 -2.201 1.00 0.00 H new ATOM 0 HA TYR A 7 4.259 9.546 -2.558 1.00 0.00 H new ATOM 0 HB2 TYR A 7 6.464 10.512 -1.718 1.00 0.00 H new ATOM 0 HB3 TYR A 7 5.458 9.794 -0.475 1.00 0.00 H new ATOM 0 HD1 TYR A 7 5.917 7.071 -0.337 1.00 0.00 H new ATOM 0 HD2 TYR A 7 8.746 10.033 -1.497 1.00 0.00 H new ATOM 0 HE1 TYR A 7 7.729 5.559 0.253 1.00 0.00 H new ATOM 0 HE2 TYR A 7 10.581 8.516 -0.881 1.00 0.00 H new ATOM 0 HH TYR A 7 10.419 6.102 1.031 1.00 0.00 H new ATOM 123 N THR A 8 6.932 8.139 -3.911 1.00 0.00 N ATOM 124 CA THR A 8 7.716 8.088 -5.146 1.00 0.00 C ATOM 125 C THR A 8 7.526 6.779 -5.908 1.00 0.00 C ATOM 126 O THR A 8 8.390 6.381 -6.690 1.00 0.00 O ATOM 127 CB THR A 8 9.217 8.272 -4.857 1.00 0.00 C ATOM 128 OG1 THR A 8 9.646 7.327 -3.870 1.00 0.00 O ATOM 129 CG2 THR A 8 9.507 9.686 -4.377 1.00 0.00 C ATOM 0 H THR A 8 7.250 7.501 -3.181 1.00 0.00 H new ATOM 0 HA THR A 8 7.350 8.906 -5.766 1.00 0.00 H new ATOM 0 HB THR A 8 9.766 8.102 -5.783 1.00 0.00 H new ATOM 0 HG1 THR A 8 9.521 7.708 -2.976 1.00 0.00 H new ATOM 0 HG21 THR A 8 10.574 9.792 -4.179 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.208 10.399 -5.145 1.00 0.00 H new ATOM 0 HG23 THR A 8 8.947 9.882 -3.462 1.00 0.00 H new ATOM 137 N LEU A 9 6.398 6.118 -5.690 1.00 0.00 N ATOM 138 CA LEU A 9 6.112 4.859 -6.372 1.00 0.00 C ATOM 139 C LEU A 9 4.615 4.649 -6.491 1.00 0.00 C ATOM 140 O LEU A 9 4.080 4.420 -7.578 1.00 0.00 O ATOM 141 CB LEU A 9 6.753 3.689 -5.621 1.00 0.00 C ATOM 142 CG LEU A 9 7.528 2.696 -6.496 1.00 0.00 C ATOM 143 CD1 LEU A 9 6.618 2.089 -7.552 1.00 0.00 C ATOM 144 CD2 LEU A 9 8.725 3.373 -7.146 1.00 0.00 C ATOM 0 H LEU A 9 5.667 6.429 -5.050 1.00 0.00 H new ATOM 0 HA LEU A 9 6.537 4.905 -7.375 1.00 0.00 H new ATOM 0 HB2 LEU A 9 7.431 4.090 -4.867 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.971 3.147 -5.090 1.00 0.00 H new ATOM 0 HG LEU A 9 7.895 1.893 -5.857 1.00 0.00 H new ATOM 0 HD11 LEU A 9 7.186 1.387 -8.162 1.00 0.00 H new ATOM 0 HD12 LEU A 9 5.796 1.564 -7.066 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.218 2.880 -8.186 1.00 0.00 H new ATOM 0 HD21 LEU A 9 9.261 2.651 -7.762 1.00 0.00 H new ATOM 0 HD22 LEU A 9 8.382 4.199 -7.770 1.00 0.00 H new ATOM 0 HD23 LEU A 9 9.391 3.755 -6.373 1.00 0.00 H new ATOM 156 N LEU A 10 3.958 4.733 -5.355 1.00 0.00 N ATOM 157 CA LEU A 10 2.509 4.576 -5.259 1.00 0.00 C ATOM 158 C LEU A 10 2.039 3.224 -5.788 1.00 0.00 C ATOM 159 O LEU A 10 0.841 2.946 -5.826 1.00 0.00 O ATOM 160 CB LEU A 10 1.822 5.719 -5.999 1.00 0.00 C ATOM 161 CG LEU A 10 2.520 7.076 -5.850 1.00 0.00 C ATOM 162 CD1 LEU A 10 1.611 8.200 -6.321 1.00 0.00 C ATOM 163 CD2 LEU A 10 2.963 7.303 -4.408 1.00 0.00 C ATOM 0 H LEU A 10 4.412 4.914 -4.459 1.00 0.00 H new ATOM 0 HA LEU A 10 2.235 4.610 -4.205 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.764 5.468 -7.058 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.798 5.808 -5.636 1.00 0.00 H new ATOM 0 HG LEU A 10 3.411 7.072 -6.478 1.00 0.00 H new ATOM 0 HD11 LEU A 10 2.124 9.155 -6.207 1.00 0.00 H new ATOM 0 HD12 LEU A 10 1.357 8.047 -7.370 1.00 0.00 H new ATOM 0 HD13 LEU A 10 0.699 8.205 -5.724 1.00 0.00 H new ATOM 0 HD21 LEU A 10 3.456 8.272 -4.327 1.00 0.00 H new ATOM 0 HD22 LEU A 10 2.092 7.283 -3.752 1.00 0.00 H new ATOM 0 HD23 LEU A 10 3.658 6.517 -4.113 1.00 0.00 H new