USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=3 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+ -115:sc= 0.0839 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -0.109 K(o=-0.11,f=-0.77) USER MOD Single : A 3 HIS :FLIP no HD1:sc= -0.217 F(o=-0.87,f=-0.22) USER MOD Single : A 8 HIS : no HD1:sc= -0.455 K(o=-0.46,f=-1.5) USER MOD Single : A 10 MET CE :methyl 142:sc= -1.27 (180deg=-1.97) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.810 6.778 -1.213 1.00 63.12 N ATOM 2 CA GLY A 1 8.667 5.991 -0.787 1.00 55.40 C ATOM 3 C GLY A 1 7.407 6.337 -1.554 1.00 53.31 C ATOM 4 O GLY A 1 7.347 7.361 -2.234 1.00 52.15 O ATOM 0 H1 GLY A 1 10.521 6.153 -1.644 1.00 63.12 H new ATOM 0 H2 GLY A 1 9.503 7.486 -1.910 1.00 63.12 H new ATOM 0 H3 GLY A 1 10.226 7.259 -0.390 1.00 63.12 H new ATOM 0 HA2 GLY A 1 8.890 4.932 -0.919 1.00 55.40 H new ATOM 0 HA3 GLY A 1 8.496 6.151 0.278 1.00 55.40 H new ATOM 10 N ASN A 2 6.396 5.480 -1.447 1.00 10.05 N ATOM 11 CA ASN A 2 5.131 5.700 -2.139 1.00 74.42 C ATOM 12 C ASN A 2 4.010 5.989 -1.144 1.00 24.10 C ATOM 13 O ASN A 2 4.235 6.030 0.065 1.00 35.13 O ATOM 14 CB ASN A 2 4.772 4.478 -2.988 1.00 53.12 C ATOM 15 CG ASN A 2 4.500 3.247 -2.145 1.00 15.41 C ATOM 16 OD1 ASN A 2 3.389 3.054 -1.650 1.00 65.31 O ATOM 17 ND2 ASN A 2 5.516 2.410 -1.977 1.00 62.43 N ATOM 0 H ASN A 2 6.428 4.627 -0.888 1.00 10.05 H new ATOM 0 HA ASN A 2 5.247 6.566 -2.791 1.00 74.42 H new ATOM 0 HB2 ASN A 2 3.892 4.704 -3.591 1.00 53.12 H new ATOM 0 HB3 ASN A 2 5.587 4.268 -3.680 1.00 53.12 H new ATOM 0 HD21 ASN A 2 5.394 1.565 -1.418 1.00 62.43 H new ATOM 0 HD22 ASN A 2 6.419 2.611 -2.407 1.00 62.43 H new ATOM 24 N HIS A 3 2.803 6.187 -1.664 1.00 54.11 N ATOM 25 CA HIS A 3 1.646 6.471 -0.822 1.00 14.03 C ATOM 26 C HIS A 3 0.626 5.340 -0.900 1.00 4.22 C ATOM 27 O HIS A 3 0.421 4.608 0.069 1.00 42.53 O ATOM 28 CB HIS A 3 0.995 7.788 -1.239 1.00 43.30 C ATOM 29 CG HIS A 3 -0.016 8.309 -0.255 1.00 64.04 C ATOM 30 ND1 HIS A 3 -0.826 7.631 0.605 1.00 12.30 N flip ATOM 31 CD2 HIS A 3 -0.265 9.662 -0.091 1.00 23.12 C flip ATOM 32 CE1 HIS A 3 -1.570 8.574 1.293 1.00 2.05 C flip ATOM 33 NE2 HIS A 3 -1.199 9.775 0.842 1.00 11.42 N flip ATOM 0 H HIS A 3 2.601 6.156 -2.663 1.00 54.11 H new ATOM 0 HA HIS A 3 1.991 6.555 0.208 1.00 14.03 H new ATOM 0 HB2 HIS A 3 1.773 8.539 -1.376 1.00 43.30 H new ATOM 0 HB3 HIS A 3 0.509 7.652 -2.205 1.00 43.30 H new ATOM 0 HD2 HIS A 3 0.212 10.472 -0.623 1.00 23.12 H new ATOM 0 HE1 HIS A 3 -2.312 8.376 2.052 1.00 2.05 H new ATOM 0 HE2 HIS A 3 -1.583 10.661 1.172 1.00 11.42 H new ATOM 41 N TRP A 4 -0.010 5.203 -2.057 1.00 42.23 N ATOM 42 CA TRP A 4 -1.010 4.161 -2.261 1.00 3.10 C ATOM 43 C TRP A 4 -0.349 2.840 -2.637 1.00 63.25 C ATOM 44 O TRP A 4 0.867 2.690 -2.530 1.00 52.10 O ATOM 45 CB TRP A 4 -1.998 4.579 -3.352 1.00 13.24 C ATOM 46 CG TRP A 4 -1.468 4.384 -4.740 1.00 64.53 C ATOM 47 CD1 TRP A 4 -0.214 4.685 -5.190 1.00 55.02 C ATOM 48 CD2 TRP A 4 -2.180 3.842 -5.860 1.00 0.04 C ATOM 49 NE1 TRP A 4 -0.104 4.365 -6.521 1.00 25.15 N ATOM 50 CE2 TRP A 4 -1.294 3.846 -6.956 1.00 62.22 C ATOM 51 CE3 TRP A 4 -3.475 3.356 -6.043 1.00 42.54 C ATOM 52 CZ2 TRP A 4 -1.666 3.382 -8.214 1.00 42.44 C ATOM 53 CZ3 TRP A 4 -3.844 2.896 -7.292 1.00 2.32 C ATOM 54 CH2 TRP A 4 -2.942 2.911 -8.365 1.00 25.01 C ATOM 0 H TRP A 4 0.149 5.800 -2.869 1.00 42.23 H new ATOM 0 HA TRP A 4 -1.551 4.023 -1.325 1.00 3.10 H new ATOM 0 HB2 TRP A 4 -2.918 4.005 -3.238 1.00 13.24 H new ATOM 0 HB3 TRP A 4 -2.258 5.629 -3.214 1.00 13.24 H new ATOM 0 HD1 TRP A 4 0.575 5.112 -4.588 1.00 55.02 H new ATOM 0 HE1 TRP A 4 0.730 4.493 -7.094 1.00 25.15 H new ATOM 0 HE3 TRP A 4 -4.177 3.340 -5.222 1.00 42.54 H new ATOM 0 HZ2 TRP A 4 -0.972 3.393 -9.042 1.00 42.44 H new ATOM 0 HZ3 TRP A 4 -4.844 2.518 -7.445 1.00 2.32 H new ATOM 0 HH2 TRP A 4 -3.260 2.544 -9.329 1.00 25.01 H new ATOM 65 N ALA A 5 -1.159 1.881 -3.077 1.00 53.53 N ATOM 66 CA ALA A 5 -0.653 0.573 -3.470 1.00 3.13 C ATOM 67 C ALA A 5 -0.062 -0.168 -2.276 1.00 62.23 C ATOM 68 O ALA A 5 0.885 -0.942 -2.418 1.00 40.20 O ATOM 69 CB ALA A 5 0.390 0.719 -4.570 1.00 43.55 C ATOM 0 H ALA A 5 -2.169 1.987 -3.170 1.00 53.53 H new ATOM 0 HA ALA A 5 -1.489 -0.013 -3.851 1.00 3.13 H new ATOM 0 HB1 ALA A 5 0.760 -0.266 -4.854 1.00 43.55 H new ATOM 0 HB2 ALA A 5 -0.061 1.201 -5.437 1.00 43.55 H new ATOM 0 HB3 ALA A 5 1.219 1.327 -4.207 1.00 43.55 H new ATOM 75 N VAL A 6 -0.629 0.072 -1.098 1.00 20.40 N ATOM 76 CA VAL A 6 -0.159 -0.574 0.124 1.00 60.30 C ATOM 77 C VAL A 6 -0.978 -1.822 0.433 1.00 22.02 C ATOM 78 O VAL A 6 -1.056 -2.254 1.583 1.00 44.14 O ATOM 79 CB VAL A 6 -0.226 0.385 1.324 1.00 30.43 C ATOM 80 CG1 VAL A 6 0.643 1.609 1.083 1.00 73.41 C ATOM 81 CG2 VAL A 6 -1.666 0.789 1.605 1.00 32.15 C ATOM 0 H VAL A 6 -1.414 0.709 -0.963 1.00 20.40 H new ATOM 0 HA VAL A 6 0.880 -0.859 -0.044 1.00 60.30 H new ATOM 0 HB VAL A 6 0.159 -0.135 2.201 1.00 30.43 H new ATOM 0 HG11 VAL A 6 0.581 2.274 1.944 1.00 73.41 H new ATOM 0 HG12 VAL A 6 1.678 1.298 0.938 1.00 73.41 H new ATOM 0 HG13 VAL A 6 0.294 2.133 0.193 1.00 73.41 H new ATOM 0 HG21 VAL A 6 -1.694 1.468 2.457 1.00 32.15 H new ATOM 0 HG22 VAL A 6 -2.081 1.289 0.730 1.00 32.15 H new ATOM 0 HG23 VAL A 6 -2.256 -0.100 1.829 1.00 32.15 H new ATOM 91 N GLY A 7 -1.585 -2.397 -0.599 1.00 64.30 N ATOM 92 CA GLY A 7 -2.390 -3.591 -0.416 1.00 73.03 C ATOM 93 C GLY A 7 -2.083 -4.661 -1.444 1.00 62.54 C ATOM 94 O GLY A 7 -2.983 -5.358 -1.913 1.00 44.11 O ATOM 0 H GLY A 7 -1.534 -2.058 -1.560 1.00 64.30 H new ATOM 0 HA2 GLY A 7 -2.218 -3.992 0.583 1.00 73.03 H new ATOM 0 HA3 GLY A 7 -3.446 -3.326 -0.476 1.00 73.03 H new ATOM 98 N HIS A 8 -0.808 -4.793 -1.796 1.00 72.20 N ATOM 99 CA HIS A 8 -0.385 -5.786 -2.776 1.00 4.13 C ATOM 100 C HIS A 8 0.902 -6.476 -2.330 1.00 53.04 C ATOM 101 O HIS A 8 0.958 -7.702 -2.233 1.00 71.31 O ATOM 102 CB HIS A 8 -0.176 -5.128 -4.142 1.00 70.01 C ATOM 103 CG HIS A 8 -1.280 -4.179 -4.521 1.00 61.15 C ATOM 104 ND1 HIS A 8 -2.608 -4.568 -4.577 1.00 53.34 N ATOM 105 CD2 HIS A 8 -1.220 -2.860 -4.859 1.00 72.32 C ATOM 106 CE1 HIS A 8 -3.310 -3.505 -4.939 1.00 53.15 C ATOM 107 NE2 HIS A 8 -2.515 -2.450 -5.121 1.00 32.41 N ATOM 0 H HIS A 8 -0.050 -4.225 -1.417 1.00 72.20 H new ATOM 0 HA HIS A 8 -1.171 -6.537 -2.858 1.00 4.13 H new ATOM 0 HB2 HIS A 8 0.771 -4.589 -4.137 1.00 70.01 H new ATOM 0 HB3 HIS A 8 -0.096 -5.904 -4.903 1.00 70.01 H new ATOM 0 HD2 HIS A 8 -0.330 -2.250 -4.912 1.00 72.32 H new ATOM 0 HE1 HIS A 8 -4.382 -3.494 -5.069 1.00 53.15 H new ATOM 0 HE2 HIS A 8 -2.808 -1.514 -5.401 1.00 32.41 H new ATOM 115 N LEU A 9 1.931 -5.681 -2.061 1.00 53.14 N ATOM 116 CA LEU A 9 3.217 -6.215 -1.626 1.00 53.43 C ATOM 117 C LEU A 9 3.089 -6.906 -0.272 1.00 73.10 C ATOM 118 O LEU A 9 3.540 -8.037 -0.097 1.00 31.51 O ATOM 119 CB LEU A 9 4.255 -5.095 -1.544 1.00 14.24 C ATOM 120 CG LEU A 9 5.611 -5.389 -2.186 1.00 0.53 C ATOM 121 CD1 LEU A 9 5.626 -4.928 -3.635 1.00 41.22 C ATOM 122 CD2 LEU A 9 6.729 -4.718 -1.400 1.00 24.12 C ATOM 0 H LEU A 9 1.900 -4.664 -2.136 1.00 53.14 H new ATOM 0 HA LEU A 9 3.544 -6.952 -2.360 1.00 53.43 H new ATOM 0 HB2 LEU A 9 3.838 -4.205 -2.015 1.00 14.24 H new ATOM 0 HB3 LEU A 9 4.417 -4.853 -0.494 1.00 14.24 H new ATOM 0 HG LEU A 9 5.775 -6.466 -2.167 1.00 0.53 H new ATOM 0 HD11 LEU A 9 6.599 -5.145 -4.076 1.00 41.22 H new ATOM 0 HD12 LEU A 9 4.850 -5.453 -4.192 1.00 41.22 H new ATOM 0 HD13 LEU A 9 5.440 -3.855 -3.677 1.00 41.22 H new ATOM 0 HD21 LEU A 9 7.687 -4.938 -1.871 1.00 24.12 H new ATOM 0 HD22 LEU A 9 6.569 -3.640 -1.388 1.00 24.12 H new ATOM 0 HD23 LEU A 9 6.732 -5.095 -0.377 1.00 24.12 H new ATOM 134 N MET A 10 2.470 -6.218 0.682 1.00 31.41 N ATOM 135 CA MET A 10 2.280 -6.767 2.019 1.00 12.01 C ATOM 136 C MET A 10 0.799 -6.822 2.379 1.00 54.12 C ATOM 137 O MET A 10 -0.009 -6.062 1.843 1.00 72.21 O ATOM 138 CB MET A 10 3.037 -5.928 3.051 1.00 1.42 C ATOM 139 CG MET A 10 2.631 -4.463 3.059 1.00 61.02 C ATOM 140 SD MET A 10 3.658 -3.452 1.976 1.00 13.11 S ATOM 141 CE MET A 10 2.417 -2.745 0.895 1.00 71.04 C ATOM 0 H MET A 10 2.092 -5.280 0.554 1.00 31.41 H new ATOM 0 HA MET A 10 2.675 -7.783 2.027 1.00 12.01 H new ATOM 0 HB2 MET A 10 2.869 -6.348 4.043 1.00 1.42 H new ATOM 0 HB3 MET A 10 4.106 -5.999 2.851 1.00 1.42 H new ATOM 0 HG2 MET A 10 1.589 -4.377 2.750 1.00 61.02 H new ATOM 0 HG3 MET A 10 2.694 -4.078 4.077 1.00 61.02 H new ATOM 0 HE1 MET A 10 2.677 -1.711 0.669 1.00 71.04 H new ATOM 0 HE2 MET A 10 2.372 -3.318 -0.031 1.00 71.04 H new ATOM 0 HE3 MET A 10 1.445 -2.775 1.388 1.00 71.04 H new TER 151 MET A 10