USER MOD reduce.3.24.130724 H: found=0, std=0, add=73, rem=0, adj=4 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+ -127:sc= 0.0333 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 THR OG1 : rot -150:sc= -1.12 USER MOD Single : A 8 HIS :FLIP no HD1:sc= -1.51 F(o=-3.6!,f=-1.5) USER MOD Single : A 10 MET CE :methyl -135:sc= -0.594 (180deg=-1.35!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.817 0.726 -4.678 1.00 0.00 N ATOM 2 CA GLY A 1 -8.005 -0.507 -4.468 1.00 0.00 C ATOM 3 C GLY A 1 -7.418 -0.498 -3.056 1.00 0.00 C ATOM 4 O GLY A 1 -8.011 0.019 -2.130 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.767 0.464 -5.009 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.894 1.248 -3.782 1.00 0.00 H new ATOM 0 H3 GLY A 1 -8.356 1.328 -5.390 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.625 -1.392 -4.610 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.204 -0.558 -5.206 1.00 0.00 H new ATOM 10 N ASN A 2 -6.250 -1.054 -2.886 1.00 0.00 N ATOM 11 CA ASN A 2 -5.618 -1.065 -1.547 1.00 0.00 C ATOM 12 C ASN A 2 -4.465 -0.074 -1.519 1.00 0.00 C ATOM 13 O ASN A 2 -3.312 -0.436 -1.631 1.00 0.00 O ATOM 14 CB ASN A 2 -5.106 -2.487 -1.318 1.00 0.00 C ATOM 15 CG ASN A 2 -6.226 -3.343 -0.730 1.00 0.00 C ATOM 16 OD1 ASN A 2 -6.985 -3.956 -1.453 1.00 0.00 O ATOM 17 ND2 ASN A 2 -6.359 -3.408 0.566 1.00 0.00 N ATOM 0 H ASN A 2 -5.707 -1.502 -3.624 1.00 0.00 H new ATOM 0 HA ASN A 2 -6.324 -0.778 -0.767 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -4.761 -2.917 -2.259 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -4.251 -2.473 -0.642 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -7.102 -3.975 0.975 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -5.720 -2.892 1.171 1.00 0.00 H new ATOM 24 N LEU A 3 -4.772 1.167 -1.308 1.00 0.00 N ATOM 25 CA LEU A 3 -3.691 2.191 -1.196 1.00 0.00 C ATOM 26 C LEU A 3 -2.720 1.622 -0.183 1.00 0.00 C ATOM 27 O LEU A 3 -1.522 1.815 -0.227 1.00 0.00 O ATOM 28 CB LEU A 3 -4.369 3.458 -0.670 1.00 0.00 C ATOM 29 CG LEU A 3 -4.517 4.469 -1.808 1.00 0.00 C ATOM 30 CD1 LEU A 3 -5.539 5.536 -1.413 1.00 0.00 C ATOM 31 CD2 LEU A 3 -3.164 5.134 -2.075 1.00 0.00 C ATOM 0 H LEU A 3 -5.722 1.524 -1.207 1.00 0.00 H new ATOM 0 HA LEU A 3 -3.170 2.422 -2.125 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.348 3.214 -0.257 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -3.780 3.889 0.139 1.00 0.00 H new ATOM 0 HG LEU A 3 -4.857 3.957 -2.708 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -5.645 6.257 -2.224 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -6.502 5.064 -1.220 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -5.200 6.049 -0.513 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -3.267 5.855 -2.886 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -2.826 5.646 -1.174 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -2.434 4.374 -2.355 1.00 0.00 H new ATOM 43 N TRP A 4 -3.287 0.843 0.686 1.00 0.00 N ATOM 44 CA TRP A 4 -2.540 0.111 1.713 1.00 0.00 C ATOM 45 C TRP A 4 -1.175 -0.293 1.191 1.00 0.00 C ATOM 46 O TRP A 4 -0.141 0.192 1.606 1.00 0.00 O ATOM 47 CB TRP A 4 -3.392 -1.140 1.813 1.00 0.00 C ATOM 48 CG TRP A 4 -4.090 -1.187 3.083 1.00 0.00 C ATOM 49 CD1 TRP A 4 -3.680 -1.792 4.190 1.00 0.00 C ATOM 50 CD2 TRP A 4 -5.352 -0.613 3.345 1.00 0.00 C ATOM 51 NE1 TRP A 4 -4.647 -1.598 5.169 1.00 0.00 N ATOM 52 CE2 TRP A 4 -5.715 -0.861 4.674 1.00 0.00 C ATOM 53 CE3 TRP A 4 -6.188 0.104 2.522 1.00 0.00 C ATOM 54 CZ2 TRP A 4 -6.923 -0.388 5.187 1.00 0.00 C ATOM 55 CZ3 TRP A 4 -7.411 0.592 3.009 1.00 0.00 C ATOM 56 CH2 TRP A 4 -7.779 0.345 4.349 1.00 0.00 C ATOM 0 H TRP A 4 -4.294 0.683 0.719 1.00 0.00 H new ATOM 0 HA TRP A 4 -2.379 0.669 2.636 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -4.113 -1.161 0.996 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -2.763 -2.024 1.706 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -2.757 -2.339 4.309 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -4.581 -1.950 6.124 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -5.903 0.292 1.497 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -7.196 -0.583 6.214 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -8.067 1.154 2.361 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -8.718 0.719 4.730 1.00 0.00 H new ATOM 67 N ALA A 5 -1.204 -1.208 0.276 1.00 0.00 N ATOM 68 CA ALA A 5 0.027 -1.735 -0.335 1.00 0.00 C ATOM 69 C ALA A 5 0.961 -0.599 -0.760 1.00 0.00 C ATOM 70 O ALA A 5 2.152 -0.787 -0.910 1.00 0.00 O ATOM 71 CB ALA A 5 -0.509 -2.494 -1.540 1.00 0.00 C ATOM 0 H ALA A 5 -2.063 -1.625 -0.084 1.00 0.00 H new ATOM 0 HA ALA A 5 0.622 -2.353 0.338 1.00 0.00 H new ATOM 0 HB1 ALA A 5 0.321 -2.940 -2.088 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -1.186 -3.279 -1.204 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -1.047 -1.807 -2.193 1.00 0.00 H new ATOM 77 N THR A 6 0.435 0.578 -0.942 1.00 0.00 N ATOM 78 CA THR A 6 1.292 1.721 -1.340 1.00 0.00 C ATOM 79 C THR A 6 2.071 2.211 -0.125 1.00 0.00 C ATOM 80 O THR A 6 2.955 3.038 -0.228 1.00 0.00 O ATOM 81 CB THR A 6 0.311 2.789 -1.812 1.00 0.00 C ATOM 82 OG1 THR A 6 -0.769 2.169 -2.498 1.00 0.00 O ATOM 83 CG2 THR A 6 1.025 3.756 -2.750 1.00 0.00 C ATOM 0 H THR A 6 -0.555 0.796 -0.831 1.00 0.00 H new ATOM 0 HA THR A 6 2.017 1.465 -2.112 1.00 0.00 H new ATOM 0 HB THR A 6 -0.073 3.337 -0.952 1.00 0.00 H new ATOM 0 HG1 THR A 6 -1.118 2.781 -3.179 1.00 0.00 H new ATOM 0 HG21 THR A 6 0.324 4.520 -3.088 1.00 0.00 H new ATOM 0 HG22 THR A 6 1.852 4.231 -2.222 1.00 0.00 H new ATOM 0 HG23 THR A 6 1.410 3.210 -3.611 1.00 0.00 H new ATOM 91 N GLY A 7 1.743 1.704 1.032 1.00 0.00 N ATOM 92 CA GLY A 7 2.458 2.133 2.258 1.00 0.00 C ATOM 93 C GLY A 7 3.077 0.912 2.938 1.00 0.00 C ATOM 94 O GLY A 7 3.832 1.031 3.883 1.00 0.00 O ATOM 0 H GLY A 7 1.009 1.011 1.177 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.234 2.855 2.006 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.768 2.632 2.939 1.00 0.00 H new ATOM 98 N HIS A 8 2.762 -0.262 2.465 1.00 0.00 N ATOM 99 CA HIS A 8 3.331 -1.494 3.084 1.00 0.00 C ATOM 100 C HIS A 8 4.755 -1.735 2.573 1.00 0.00 C ATOM 101 O HIS A 8 5.557 -2.374 3.224 1.00 0.00 O ATOM 102 CB HIS A 8 2.403 -2.625 2.640 1.00 0.00 C ATOM 103 CG HIS A 8 3.053 -3.949 2.930 1.00 0.00 C ATOM 104 ND1 HIS A 8 4.194 -4.537 2.443 1.00 0.00 N flip ATOM 105 CD2 HIS A 8 2.516 -4.855 3.831 1.00 0.00 C flip ATOM 106 CE1 HIS A 8 4.367 -5.785 3.032 1.00 0.00 C flip ATOM 107 NE2 HIS A 8 3.328 -5.928 3.861 1.00 0.00 N flip ATOM 0 H HIS A 8 2.135 -0.422 1.677 1.00 0.00 H new ATOM 0 HA HIS A 8 3.393 -1.420 4.170 1.00 0.00 H new ATOM 0 HB2 HIS A 8 1.449 -2.554 3.163 1.00 0.00 H new ATOM 0 HB3 HIS A 8 2.190 -2.538 1.575 1.00 0.00 H new ATOM 0 HD2 HIS A 8 1.610 -4.724 4.405 1.00 0.00 H new ATOM 0 HE1 HIS A 8 5.168 -6.488 2.857 1.00 0.00 H new ATOM 0 HE2 HIS A 8 3.170 -6.749 4.445 1.00 0.00 H new ATOM 115 N PHE A 9 5.072 -1.229 1.413 1.00 0.00 N ATOM 116 CA PHE A 9 6.443 -1.431 0.862 1.00 0.00 C ATOM 117 C PHE A 9 7.346 -0.256 1.243 1.00 0.00 C ATOM 118 O PHE A 9 8.444 -0.435 1.732 1.00 0.00 O ATOM 119 CB PHE A 9 6.257 -1.494 -0.654 1.00 0.00 C ATOM 120 CG PHE A 9 5.910 -2.906 -1.060 1.00 0.00 C ATOM 121 CD1 PHE A 9 6.887 -3.908 -1.013 1.00 0.00 C ATOM 122 CD2 PHE A 9 4.612 -3.213 -1.486 1.00 0.00 C ATOM 123 CE1 PHE A 9 6.565 -5.218 -1.390 1.00 0.00 C ATOM 124 CE2 PHE A 9 4.291 -4.523 -1.863 1.00 0.00 C ATOM 125 CZ PHE A 9 5.268 -5.525 -1.815 1.00 0.00 C ATOM 0 H PHE A 9 4.442 -0.685 0.823 1.00 0.00 H new ATOM 0 HA PHE A 9 6.915 -2.333 1.252 1.00 0.00 H new ATOM 0 HB2 PHE A 9 5.466 -0.811 -0.963 1.00 0.00 H new ATOM 0 HB3 PHE A 9 7.169 -1.173 -1.157 1.00 0.00 H new ATOM 0 HD1 PHE A 9 7.889 -3.671 -0.686 1.00 0.00 H new ATOM 0 HD2 PHE A 9 3.859 -2.440 -1.524 1.00 0.00 H new ATOM 0 HE1 PHE A 9 7.318 -5.991 -1.353 1.00 0.00 H new ATOM 0 HE2 PHE A 9 3.290 -4.760 -2.191 1.00 0.00 H new ATOM 0 HZ PHE A 9 5.020 -6.535 -2.106 1.00 0.00 H new ATOM 135 N MET A 10 6.883 0.942 1.034 1.00 0.00 N ATOM 136 CA MET A 10 7.700 2.133 1.392 1.00 0.00 C ATOM 137 C MET A 10 7.113 2.780 2.640 1.00 0.00 C ATOM 138 O MET A 10 7.788 3.497 3.352 1.00 0.00 O ATOM 139 CB MET A 10 7.587 3.072 0.190 1.00 0.00 C ATOM 140 CG MET A 10 8.791 2.869 -0.732 1.00 0.00 C ATOM 141 SD MET A 10 10.240 3.689 -0.023 1.00 0.00 S ATOM 142 CE MET A 10 11.163 2.191 0.403 1.00 0.00 C ATOM 0 H MET A 10 5.970 1.149 0.629 1.00 0.00 H new ATOM 0 HA MET A 10 8.740 1.887 1.606 1.00 0.00 H new ATOM 0 HB2 MET A 10 6.663 2.875 -0.353 1.00 0.00 H new ATOM 0 HB3 MET A 10 7.544 4.108 0.527 1.00 0.00 H new ATOM 0 HG2 MET A 10 8.989 1.805 -0.860 1.00 0.00 H new ATOM 0 HG3 MET A 10 8.578 3.275 -1.721 1.00 0.00 H new ATOM 0 HE1 MET A 10 11.572 2.289 1.408 1.00 0.00 H new ATOM 0 HE2 MET A 10 10.496 1.330 0.366 1.00 0.00 H new ATOM 0 HE3 MET A 10 11.977 2.051 -0.308 1.00 0.00 H new HETATM 152 N NH2 A 11 5.865 2.547 2.934 1.00 0.00 N TER 155 NH2 A 11