USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 72 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= 0.112 X(o=0.11,f=0) USER MOD Single : A 3 HIS :FLIP no HD1:sc= -0.187 F(o=-0.92,f=-0.19) USER MOD Single : A 8 HIS : no HD1:sc= -0.41 K(o=-0.41,f=-1.5) USER MOD Single : A 10 MET CE :methyl -158:sc= -1.28 (180deg=-2.62!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.319 9.294 -1.564 1.00 32.32 N ATOM 2 CA GLY A 1 8.213 8.033 -2.274 1.00 44.42 C ATOM 3 C GLY A 1 6.793 7.730 -2.709 1.00 11.55 C ATOM 4 O GLY A 1 6.140 8.560 -3.340 1.00 51.50 O ATOM 0 H1 GLY A 1 9.309 9.455 -1.288 1.00 32.32 H new ATOM 0 H2 GLY A 1 8.001 10.068 -2.182 1.00 32.32 H new ATOM 0 H3 GLY A 1 7.723 9.264 -0.712 1.00 32.32 H new ATOM 0 HA2 GLY A 1 8.861 8.057 -3.150 1.00 44.42 H new ATOM 0 HA3 GLY A 1 8.573 7.228 -1.634 1.00 44.42 H new ATOM 10 N ASN A 2 6.314 6.537 -2.373 1.00 32.32 N ATOM 11 CA ASN A 2 4.962 6.127 -2.734 1.00 25.23 C ATOM 12 C ASN A 2 4.012 6.278 -1.551 1.00 34.35 C ATOM 13 O ASN A 2 4.445 6.364 -0.401 1.00 62.12 O ATOM 14 CB ASN A 2 4.961 4.676 -3.221 1.00 23.20 C ATOM 15 CG ASN A 2 4.946 3.682 -2.076 1.00 3.03 C ATOM 16 OD1 ASN A 2 5.985 3.379 -1.489 1.00 71.43 O ATOM 17 ND2 ASN A 2 3.764 3.168 -1.753 1.00 14.53 N ATOM 0 H ASN A 2 6.842 5.837 -1.851 1.00 32.32 H new ATOM 0 HA ASN A 2 4.616 6.775 -3.539 1.00 25.23 H new ATOM 0 HB2 ASN A 2 4.090 4.509 -3.855 1.00 23.20 H new ATOM 0 HB3 ASN A 2 5.843 4.502 -3.838 1.00 23.20 H new ATOM 0 HD21 ASN A 2 3.692 2.494 -0.991 1.00 14.53 H new ATOM 0 HD22 ASN A 2 2.929 3.448 -2.267 1.00 14.53 H new ATOM 24 N HIS A 3 2.715 6.310 -1.840 1.00 10.21 N ATOM 25 CA HIS A 3 1.703 6.451 -0.799 1.00 62.44 C ATOM 26 C HIS A 3 0.676 5.324 -0.885 1.00 31.44 C ATOM 27 O HIS A 3 0.478 4.579 0.076 1.00 4.33 O ATOM 28 CB HIS A 3 1.001 7.802 -0.919 1.00 23.24 C ATOM 29 CG HIS A 3 0.092 8.120 0.238 1.00 14.23 C ATOM 30 ND1 HIS A 3 -0.940 7.399 0.760 1.00 23.33 N flip ATOM 31 CD2 HIS A 3 0.208 9.286 0.974 1.00 65.03 C flip ATOM 32 CE1 HIS A 3 -1.452 8.131 1.816 1.00 53.35 C flip ATOM 33 NE2 HIS A 3 -0.734 9.253 1.907 1.00 62.13 N flip ATOM 0 H HIS A 3 2.340 6.240 -2.786 1.00 10.21 H new ATOM 0 HA HIS A 3 2.203 6.394 0.168 1.00 62.44 H new ATOM 0 HB2 HIS A 3 1.754 8.586 -1.003 1.00 23.24 H new ATOM 0 HB3 HIS A 3 0.419 7.818 -1.841 1.00 23.24 H new ATOM 0 HD2 HIS A 3 0.930 10.074 0.818 1.00 65.03 H new ATOM 0 HE1 HIS A 3 -2.279 7.847 2.450 1.00 53.35 H new ATOM 0 HE2 HIS A 3 -0.889 9.985 2.600 1.00 62.13 H new ATOM 41 N TRP A 4 0.028 5.208 -2.037 1.00 24.33 N ATOM 42 CA TRP A 4 -0.978 4.172 -2.247 1.00 31.14 C ATOM 43 C TRP A 4 -0.324 2.844 -2.611 1.00 51.04 C ATOM 44 O TRP A 4 0.890 2.685 -2.491 1.00 12.13 O ATOM 45 CB TRP A 4 -1.952 4.595 -3.347 1.00 2.11 C ATOM 46 CG TRP A 4 -1.411 4.390 -4.730 1.00 71.23 C ATOM 47 CD1 TRP A 4 -0.150 4.679 -5.169 1.00 72.22 C ATOM 48 CD2 TRP A 4 -2.116 3.850 -5.855 1.00 34.44 C ATOM 49 NE1 TRP A 4 -0.029 4.353 -6.498 1.00 22.52 N ATOM 50 CE2 TRP A 4 -1.220 3.842 -6.942 1.00 10.33 C ATOM 51 CE3 TRP A 4 -3.414 3.374 -6.049 1.00 21.40 C ATOM 52 CZ2 TRP A 4 -1.583 3.377 -8.202 1.00 42.44 C ATOM 53 CZ3 TRP A 4 -3.774 2.912 -7.300 1.00 23.31 C ATOM 54 CH2 TRP A 4 -2.862 2.916 -8.364 1.00 73.42 C ATOM 0 H TRP A 4 0.180 5.818 -2.841 1.00 24.33 H new ATOM 0 HA TRP A 4 -1.529 4.040 -1.316 1.00 31.14 H new ATOM 0 HB2 TRP A 4 -2.878 4.030 -3.239 1.00 2.11 H new ATOM 0 HB3 TRP A 4 -2.203 5.647 -3.215 1.00 2.11 H new ATOM 0 HD1 TRP A 4 0.636 5.102 -4.561 1.00 72.22 H new ATOM 0 HE1 TRP A 4 0.812 4.472 -7.063 1.00 22.52 H new ATOM 0 HE3 TRP A 4 -4.124 3.367 -5.235 1.00 21.40 H new ATOM 0 HZ2 TRP A 4 -0.881 3.380 -9.023 1.00 42.44 H new ATOM 0 HZ3 TRP A 4 -4.776 2.541 -7.461 1.00 23.31 H new ATOM 0 HH2 TRP A 4 -3.174 2.548 -9.330 1.00 73.42 H new ATOM 65 N ALA A 5 -1.138 1.891 -3.055 1.00 50.21 N ATOM 66 CA ALA A 5 -0.638 0.577 -3.439 1.00 12.45 C ATOM 67 C ALA A 5 -0.066 -0.165 -2.235 1.00 2.41 C ATOM 68 O ALA A 5 0.898 -0.921 -2.360 1.00 42.13 O ATOM 69 CB ALA A 5 0.415 0.710 -4.528 1.00 11.54 C ATOM 0 H ALA A 5 -2.146 2.005 -3.157 1.00 50.21 H new ATOM 0 HA ALA A 5 -1.475 -0.004 -3.828 1.00 12.45 H new ATOM 0 HB1 ALA A 5 0.779 -0.279 -4.805 1.00 11.54 H new ATOM 0 HB2 ALA A 5 -0.024 1.192 -5.401 1.00 11.54 H new ATOM 0 HB3 ALA A 5 1.245 1.312 -4.160 1.00 11.54 H new ATOM 75 N VAL A 6 -0.666 0.057 -1.070 1.00 72.23 N ATOM 76 CA VAL A 6 -0.216 -0.592 0.158 1.00 71.11 C ATOM 77 C VAL A 6 -1.030 -1.850 0.442 1.00 23.23 C ATOM 78 O VAL A 6 -1.121 -2.296 1.586 1.00 22.21 O ATOM 79 CB VAL A 6 -0.319 0.359 1.362 1.00 63.40 C ATOM 80 CG1 VAL A 6 0.564 1.580 1.159 1.00 43.11 C ATOM 81 CG2 VAL A 6 -1.765 0.768 1.598 1.00 4.13 C ATOM 0 H VAL A 6 -1.464 0.681 -0.950 1.00 72.23 H new ATOM 0 HA VAL A 6 0.829 -0.866 0.011 1.00 71.11 H new ATOM 0 HB VAL A 6 0.034 -0.169 2.248 1.00 63.40 H new ATOM 0 HG11 VAL A 6 0.476 2.240 2.022 1.00 43.11 H new ATOM 0 HG12 VAL A 6 1.601 1.264 1.047 1.00 43.11 H new ATOM 0 HG13 VAL A 6 0.248 2.112 0.262 1.00 43.11 H new ATOM 0 HG21 VAL A 6 -1.818 1.441 2.454 1.00 4.13 H new ATOM 0 HG22 VAL A 6 -2.149 1.276 0.713 1.00 4.13 H new ATOM 0 HG23 VAL A 6 -2.366 -0.119 1.796 1.00 4.13 H new ATOM 91 N GLY A 7 -1.619 -2.419 -0.604 1.00 71.01 N ATOM 92 CA GLY A 7 -2.418 -3.621 -0.445 1.00 14.35 C ATOM 93 C GLY A 7 -2.084 -4.679 -1.478 1.00 33.40 C ATOM 94 O GLY A 7 -2.970 -5.376 -1.970 1.00 44.35 O ATOM 0 H GLY A 7 -1.558 -2.069 -1.560 1.00 71.01 H new ATOM 0 HA2 GLY A 7 -2.260 -4.029 0.553 1.00 14.35 H new ATOM 0 HA3 GLY A 7 -3.475 -3.364 -0.521 1.00 14.35 H new ATOM 98 N HIS A 8 -0.801 -4.799 -1.807 1.00 52.24 N ATOM 99 CA HIS A 8 -0.353 -5.780 -2.788 1.00 20.22 C ATOM 100 C HIS A 8 0.928 -6.467 -2.324 1.00 33.52 C ATOM 101 O HIS A 8 1.009 -7.696 -2.289 1.00 52.33 O ATOM 102 CB HIS A 8 -0.123 -5.108 -4.143 1.00 3.41 C ATOM 103 CG HIS A 8 -1.226 -4.164 -4.535 1.00 23.21 C ATOM 104 ND1 HIS A 8 -2.550 -4.563 -4.622 1.00 65.34 N ATOM 105 CD2 HIS A 8 -1.169 -2.842 -4.860 1.00 62.12 C ATOM 106 CE1 HIS A 8 -3.253 -3.502 -4.987 1.00 51.12 C ATOM 107 NE2 HIS A 8 -2.462 -2.437 -5.144 1.00 64.33 N ATOM 0 H HIS A 8 -0.055 -4.229 -1.409 1.00 52.24 H new ATOM 0 HA HIS A 8 -1.132 -6.535 -2.892 1.00 20.22 H new ATOM 0 HB2 HIS A 8 0.820 -4.562 -4.114 1.00 3.41 H new ATOM 0 HB3 HIS A 8 -0.023 -5.877 -4.909 1.00 3.41 H new ATOM 0 HD2 HIS A 8 -0.282 -2.226 -4.890 1.00 62.12 H new ATOM 0 HE1 HIS A 8 -4.322 -3.498 -5.138 1.00 51.12 H new ATOM 0 HE2 HIS A 8 -2.756 -1.500 -5.421 1.00 64.33 H new ATOM 115 N LEU A 9 1.927 -5.666 -1.969 1.00 71.42 N ATOM 116 CA LEU A 9 3.205 -6.197 -1.508 1.00 73.52 C ATOM 117 C LEU A 9 3.063 -6.841 -0.132 1.00 64.11 C ATOM 118 O LEU A 9 3.575 -7.935 0.107 1.00 15.13 O ATOM 119 CB LEU A 9 4.253 -5.083 -1.455 1.00 22.01 C ATOM 120 CG LEU A 9 5.606 -5.405 -2.090 1.00 2.32 C ATOM 121 CD1 LEU A 9 5.621 -4.989 -3.553 1.00 12.32 C ATOM 122 CD2 LEU A 9 6.729 -4.719 -1.327 1.00 31.34 C ATOM 0 H LEU A 9 1.877 -4.647 -1.992 1.00 71.42 H new ATOM 0 HA LEU A 9 3.529 -6.961 -2.215 1.00 73.52 H new ATOM 0 HB2 LEU A 9 3.843 -4.202 -1.948 1.00 22.01 H new ATOM 0 HB3 LEU A 9 4.418 -4.816 -0.411 1.00 22.01 H new ATOM 0 HG LEU A 9 5.764 -6.482 -2.038 1.00 2.32 H new ATOM 0 HD11 LEU A 9 6.592 -5.226 -3.989 1.00 12.32 H new ATOM 0 HD12 LEU A 9 4.841 -5.526 -4.092 1.00 12.32 H new ATOM 0 HD13 LEU A 9 5.441 -3.917 -3.628 1.00 12.32 H new ATOM 0 HD21 LEU A 9 7.685 -4.959 -1.793 1.00 31.34 H new ATOM 0 HD22 LEU A 9 6.576 -3.640 -1.347 1.00 31.34 H new ATOM 0 HD23 LEU A 9 6.732 -5.066 -0.294 1.00 31.34 H new ATOM 134 N MET A 10 2.361 -6.159 0.766 1.00 13.02 N ATOM 135 CA MET A 10 2.148 -6.667 2.116 1.00 31.32 C ATOM 136 C MET A 10 0.933 -7.588 2.165 1.00 3.33 C ATOM 137 O MET A 10 1.051 -8.771 2.485 1.00 62.13 O ATOM 138 CB MET A 10 1.963 -5.508 3.097 1.00 12.11 C ATOM 139 CG MET A 10 3.119 -4.521 3.096 1.00 1.03 C ATOM 140 SD MET A 10 2.567 -2.804 3.070 1.00 2.11 S ATOM 141 CE MET A 10 2.371 -2.539 1.310 1.00 64.33 C ATOM 0 H MET A 10 1.930 -5.253 0.583 1.00 13.02 H new ATOM 0 HA MET A 10 3.029 -7.241 2.404 1.00 31.32 H new ATOM 0 HB2 MET A 10 1.043 -4.978 2.851 1.00 12.11 H new ATOM 0 HB3 MET A 10 1.840 -5.910 4.103 1.00 12.11 H new ATOM 0 HG2 MET A 10 3.734 -4.687 3.980 1.00 1.03 H new ATOM 0 HG3 MET A 10 3.751 -4.709 2.228 1.00 1.03 H new ATOM 0 HE1 MET A 10 2.420 -1.472 1.095 1.00 64.33 H new ATOM 0 HE2 MET A 10 3.168 -3.054 0.774 1.00 64.33 H new ATOM 0 HE3 MET A 10 1.405 -2.930 0.989 1.00 64.33 H new TER 151 MET A 10