USER MOD reduce.3.24.130724 H: found=0, std=0, add=73, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 74 hydrogens (2 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 THR OG1 : rot -147:sc= -2.37! USER MOD Single : A 8 HIS :FLIP no HD1:sc= -1.25 F(o=-3!,f=-1.2) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.171 0.920 -5.624 1.00 0.00 N ATOM 2 CA GLY A 1 -7.380 -0.435 -5.041 1.00 0.00 C ATOM 3 C GLY A 1 -6.966 -0.429 -3.569 1.00 0.00 C ATOM 4 O GLY A 1 -7.652 0.109 -2.724 1.00 0.00 O ATOM 0 H1 GLY A 1 -7.453 0.914 -6.625 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.747 1.614 -5.106 1.00 0.00 H new ATOM 0 H3 GLY A 1 -6.167 1.179 -5.549 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.427 -0.724 -5.134 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.795 -1.173 -5.591 1.00 0.00 H new ATOM 10 N ASN A 2 -5.839 -1.010 -3.258 1.00 0.00 N ATOM 11 CA ASN A 2 -5.372 -1.025 -1.852 1.00 0.00 C ATOM 12 C ASN A 2 -4.208 -0.062 -1.694 1.00 0.00 C ATOM 13 O ASN A 2 -3.058 -0.451 -1.668 1.00 0.00 O ATOM 14 CB ASN A 2 -4.924 -2.456 -1.557 1.00 0.00 C ATOM 15 CG ASN A 2 -6.127 -3.282 -1.103 1.00 0.00 C ATOM 16 OD1 ASN A 2 -6.814 -3.876 -1.910 1.00 0.00 O ATOM 17 ND2 ASN A 2 -6.410 -3.343 0.168 1.00 0.00 N ATOM 0 H ASN A 2 -5.222 -1.476 -3.924 1.00 0.00 H new ATOM 0 HA ASN A 2 -6.158 -0.716 -1.163 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -4.479 -2.900 -2.447 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -4.156 -2.456 -0.783 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -7.210 -3.890 0.487 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -5.832 -2.844 0.844 1.00 0.00 H new ATOM 24 N LEU A 3 -4.508 1.188 -1.524 1.00 0.00 N ATOM 25 CA LEU A 3 -3.422 2.187 -1.289 1.00 0.00 C ATOM 26 C LEU A 3 -2.590 1.599 -0.167 1.00 0.00 C ATOM 27 O LEU A 3 -1.391 1.763 -0.071 1.00 0.00 O ATOM 28 CB LEU A 3 -4.127 3.471 -0.847 1.00 0.00 C ATOM 29 CG LEU A 3 -4.451 4.325 -2.074 1.00 0.00 C ATOM 30 CD1 LEU A 3 -5.940 4.203 -2.402 1.00 0.00 C ATOM 31 CD2 LEU A 3 -4.112 5.787 -1.781 1.00 0.00 C ATOM 0 H LEU A 3 -5.454 1.568 -1.536 1.00 0.00 H new ATOM 0 HA LEU A 3 -2.791 2.402 -2.151 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.043 3.228 -0.308 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -3.491 4.029 -0.160 1.00 0.00 H new ATOM 0 HG LEU A 3 -3.862 3.978 -2.923 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -6.171 4.812 -3.276 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -6.182 3.161 -2.611 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -6.529 4.549 -1.553 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -4.343 6.396 -2.655 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -4.700 6.134 -0.931 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -3.051 5.875 -1.547 1.00 0.00 H new ATOM 43 N TRP A 4 -3.274 0.840 0.632 1.00 0.00 N ATOM 44 CA TRP A 4 -2.670 0.096 1.741 1.00 0.00 C ATOM 45 C TRP A 4 -1.265 -0.348 1.383 1.00 0.00 C ATOM 46 O TRP A 4 -0.274 0.108 1.917 1.00 0.00 O ATOM 47 CB TRP A 4 -3.562 -1.132 1.747 1.00 0.00 C ATOM 48 CG TRP A 4 -4.402 -1.150 2.930 1.00 0.00 C ATOM 49 CD1 TRP A 4 -4.135 -1.753 4.081 1.00 0.00 C ATOM 50 CD2 TRP A 4 -5.671 -0.547 3.042 1.00 0.00 C ATOM 51 NE1 TRP A 4 -5.203 -1.529 4.942 1.00 0.00 N ATOM 52 CE2 TRP A 4 -6.189 -0.773 4.322 1.00 0.00 C ATOM 53 CE3 TRP A 4 -6.390 0.180 2.123 1.00 0.00 C ATOM 54 CZ2 TRP A 4 -7.437 -0.269 4.691 1.00 0.00 C ATOM 55 CZ3 TRP A 4 -7.649 0.700 2.464 1.00 0.00 C ATOM 56 CH2 TRP A 4 -8.174 0.476 3.754 1.00 0.00 C ATOM 0 H TRP A 4 -4.282 0.705 0.548 1.00 0.00 H new ATOM 0 HA TRP A 4 -2.601 0.656 2.673 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -4.185 -1.140 0.853 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -2.949 -2.033 1.716 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -3.244 -2.319 4.309 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -5.255 -1.874 5.901 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -5.986 0.352 1.136 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -7.830 -0.448 5.681 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -8.214 1.270 1.741 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -9.141 0.876 4.021 1.00 0.00 H new ATOM 67 N ALA A 5 -1.212 -1.269 0.475 1.00 0.00 N ATOM 68 CA ALA A 5 0.065 -1.837 0.016 1.00 0.00 C ATOM 69 C ALA A 5 1.047 -0.735 -0.390 1.00 0.00 C ATOM 70 O ALA A 5 2.240 -0.953 -0.466 1.00 0.00 O ATOM 71 CB ALA A 5 -0.364 -2.666 -1.186 1.00 0.00 C ATOM 0 H ALA A 5 -2.034 -1.663 0.018 1.00 0.00 H new ATOM 0 HA ALA A 5 0.587 -2.414 0.779 1.00 0.00 H new ATOM 0 HB1 ALA A 5 0.509 -3.149 -1.625 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -1.077 -3.426 -0.868 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.831 -2.018 -1.927 1.00 0.00 H new ATOM 77 N THR A 6 0.560 0.447 -0.637 1.00 0.00 N ATOM 78 CA THR A 6 1.464 1.558 -1.021 1.00 0.00 C ATOM 79 C THR A 6 2.201 2.058 0.218 1.00 0.00 C ATOM 80 O THR A 6 3.133 2.832 0.133 1.00 0.00 O ATOM 81 CB THR A 6 0.537 2.640 -1.562 1.00 0.00 C ATOM 82 OG1 THR A 6 -0.556 2.032 -2.235 1.00 0.00 O ATOM 83 CG2 THR A 6 1.305 3.531 -2.532 1.00 0.00 C ATOM 0 H THR A 6 -0.429 0.690 -0.589 1.00 0.00 H new ATOM 0 HA THR A 6 2.216 1.263 -1.753 1.00 0.00 H new ATOM 0 HB THR A 6 0.163 3.245 -0.736 1.00 0.00 H new ATOM 0 HG1 THR A 6 -0.838 2.601 -2.982 1.00 0.00 H new ATOM 0 HG21 THR A 6 0.642 4.305 -2.919 1.00 0.00 H new ATOM 0 HG22 THR A 6 2.142 3.997 -2.013 1.00 0.00 H new ATOM 0 HG23 THR A 6 1.681 2.929 -3.359 1.00 0.00 H new ATOM 91 N GLY A 7 1.783 1.616 1.371 1.00 0.00 N ATOM 92 CA GLY A 7 2.451 2.060 2.620 1.00 0.00 C ATOM 93 C GLY A 7 3.247 0.896 3.208 1.00 0.00 C ATOM 94 O GLY A 7 4.035 1.064 4.118 1.00 0.00 O ATOM 0 H GLY A 7 1.007 0.966 1.500 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.113 2.901 2.413 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.709 2.408 3.339 1.00 0.00 H new ATOM 98 N HIS A 8 3.046 -0.286 2.693 1.00 0.00 N ATOM 99 CA HIS A 8 3.788 -1.467 3.221 1.00 0.00 C ATOM 100 C HIS A 8 5.101 -1.654 2.454 1.00 0.00 C ATOM 101 O HIS A 8 6.056 -2.204 2.964 1.00 0.00 O ATOM 102 CB HIS A 8 2.857 -2.657 2.989 1.00 0.00 C ATOM 103 CG HIS A 8 3.618 -3.937 3.198 1.00 0.00 C ATOM 104 ND1 HIS A 8 4.664 -4.504 2.513 1.00 0.00 N flip ATOM 105 CD2 HIS A 8 3.324 -4.812 4.231 1.00 0.00 C flip ATOM 106 CE1 HIS A 8 5.015 -5.711 3.110 1.00 0.00 C flip ATOM 107 NE2 HIS A 8 4.177 -5.848 4.140 1.00 0.00 N flip ATOM 0 H HIS A 8 2.400 -0.486 1.929 1.00 0.00 H new ATOM 0 HA HIS A 8 4.049 -1.353 4.273 1.00 0.00 H new ATOM 0 HB2 HIS A 8 2.010 -2.609 3.674 1.00 0.00 H new ATOM 0 HB3 HIS A 8 2.451 -2.623 1.978 1.00 0.00 H new ATOM 0 HD2 HIS A 8 2.551 -4.685 4.974 1.00 0.00 H new ATOM 0 HE1 HIS A 8 5.797 -6.391 2.806 1.00 0.00 H new ATOM 0 HE2 HIS A 8 4.183 -6.642 4.780 1.00 0.00 H new ATOM 115 N PHE A 9 5.153 -1.200 1.232 1.00 0.00 N ATOM 116 CA PHE A 9 6.403 -1.352 0.434 1.00 0.00 C ATOM 117 C PHE A 9 7.313 -0.140 0.638 1.00 0.00 C ATOM 118 O PHE A 9 8.524 -0.252 0.650 1.00 0.00 O ATOM 119 CB PHE A 9 5.937 -1.434 -1.020 1.00 0.00 C ATOM 120 CG PHE A 9 5.476 -2.840 -1.321 1.00 0.00 C ATOM 121 CD1 PHE A 9 6.293 -3.930 -1.001 1.00 0.00 C ATOM 122 CD2 PHE A 9 4.229 -3.053 -1.923 1.00 0.00 C ATOM 123 CE1 PHE A 9 5.865 -5.233 -1.281 1.00 0.00 C ATOM 124 CE2 PHE A 9 3.801 -4.357 -2.204 1.00 0.00 C ATOM 125 CZ PHE A 9 4.619 -5.446 -1.882 1.00 0.00 C ATOM 0 H PHE A 9 4.385 -0.731 0.752 1.00 0.00 H new ATOM 0 HA PHE A 9 6.976 -2.231 0.729 1.00 0.00 H new ATOM 0 HB2 PHE A 9 5.125 -0.728 -1.193 1.00 0.00 H new ATOM 0 HB3 PHE A 9 6.750 -1.155 -1.690 1.00 0.00 H new ATOM 0 HD1 PHE A 9 7.255 -3.766 -0.538 1.00 0.00 H new ATOM 0 HD2 PHE A 9 3.598 -2.212 -2.170 1.00 0.00 H new ATOM 0 HE1 PHE A 9 6.496 -6.074 -1.033 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.840 -4.522 -2.669 1.00 0.00 H new ATOM 0 HZ PHE A 9 4.289 -6.451 -2.097 1.00 0.00 H new ATOM 135 N MET A 10 6.739 1.018 0.809 1.00 0.00 N ATOM 136 CA MET A 10 7.562 2.237 1.025 1.00 0.00 C ATOM 137 C MET A 10 7.464 2.650 2.488 1.00 0.00 C ATOM 138 O MET A 10 8.324 3.335 3.007 1.00 0.00 O ATOM 139 CB MET A 10 6.947 3.303 0.118 1.00 0.00 C ATOM 140 CG MET A 10 7.915 3.624 -1.023 1.00 0.00 C ATOM 141 SD MET A 10 7.650 5.326 -1.577 1.00 0.00 S ATOM 142 CE MET A 10 9.201 5.510 -2.493 1.00 0.00 C ATOM 0 H MET A 10 5.731 1.172 0.808 1.00 0.00 H new ATOM 0 HA MET A 10 8.617 2.084 0.796 1.00 0.00 H new ATOM 0 HB2 MET A 10 5.998 2.949 -0.285 1.00 0.00 H new ATOM 0 HB3 MET A 10 6.733 4.205 0.692 1.00 0.00 H new ATOM 0 HG2 MET A 10 8.944 3.495 -0.688 1.00 0.00 H new ATOM 0 HG3 MET A 10 7.760 2.932 -1.851 1.00 0.00 H new ATOM 0 HE1 MET A 10 9.250 6.508 -2.929 1.00 0.00 H new ATOM 0 HE2 MET A 10 10.043 5.368 -1.815 1.00 0.00 H new ATOM 0 HE3 MET A 10 9.245 4.765 -3.287 1.00 0.00 H new HETATM 152 N NH2 A 11 6.433 2.252 3.178 1.00 0.00 N TER 155 NH2 A 11