USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=0 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= -0.0743 X(o=-0.074,f=-0.24) USER MOD Single : A 3 HIS : no HD1:sc=-0.00794 X(o=-0.0079,f=-0.0089) USER MOD Single : A 8 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.300 10.023 -2.394 1.00 34.01 N ATOM 2 CA GLY A 1 2.305 8.971 -2.493 1.00 73.41 C ATOM 3 C GLY A 1 1.305 9.011 -1.356 1.00 51.05 C ATOM 4 O GLY A 1 1.683 9.002 -0.186 1.00 34.34 O ATOM 0 H1 GLY A 1 3.960 9.953 -3.194 1.00 34.01 H new ATOM 0 H2 GLY A 1 2.829 10.950 -2.415 1.00 34.01 H new ATOM 0 H3 GLY A 1 3.825 9.921 -1.502 1.00 34.01 H new ATOM 0 HA2 GLY A 1 1.776 9.064 -3.442 1.00 73.41 H new ATOM 0 HA3 GLY A 1 2.804 8.002 -2.500 1.00 73.41 H new ATOM 10 N ASN A 2 0.022 9.057 -1.701 1.00 24.30 N ATOM 11 CA ASN A 2 -1.038 9.101 -0.699 1.00 70.54 C ATOM 12 C ASN A 2 -1.076 7.809 0.110 1.00 14.23 C ATOM 13 O ASN A 2 -1.483 7.803 1.272 1.00 70.23 O ATOM 14 CB ASN A 2 -2.393 9.337 -1.369 1.00 72.14 C ATOM 15 CG ASN A 2 -2.972 8.067 -1.962 1.00 71.24 C ATOM 16 OD1 ASN A 2 -3.723 7.348 -1.303 1.00 40.44 O ATOM 17 ND2 ASN A 2 -2.626 7.787 -3.213 1.00 11.14 N ATOM 0 H ASN A 2 -0.309 9.065 -2.666 1.00 24.30 H new ATOM 0 HA ASN A 2 -0.827 9.927 -0.020 1.00 70.54 H new ATOM 0 HB2 ASN A 2 -3.091 9.745 -0.638 1.00 72.14 H new ATOM 0 HB3 ASN A 2 -2.282 10.084 -2.155 1.00 72.14 H new ATOM 0 HD21 ASN A 2 -2.986 6.947 -3.666 1.00 11.14 H new ATOM 0 HD22 ASN A 2 -2.000 8.412 -3.721 1.00 11.14 H new ATOM 24 N HIS A 3 -0.648 6.714 -0.512 1.00 62.44 N ATOM 25 CA HIS A 3 -0.632 5.416 0.150 1.00 41.22 C ATOM 26 C HIS A 3 0.033 4.364 -0.733 1.00 14.25 C ATOM 27 O HIS A 3 -0.550 3.903 -1.713 1.00 65.12 O ATOM 28 CB HIS A 3 -2.054 4.978 0.497 1.00 61.11 C ATOM 29 CG HIS A 3 -2.142 4.107 1.721 1.00 1.24 C ATOM 30 ND1 HIS A 3 -3.191 4.193 2.621 1.00 63.25 N ATOM 31 CD2 HIS A 3 -1.292 3.139 2.166 1.00 53.22 C ATOM 32 CE1 HIS A 3 -2.964 3.298 3.571 1.00 14.51 C ATOM 33 NE2 HIS A 3 -1.828 2.637 3.338 1.00 22.32 N ATOM 0 H HIS A 3 -0.308 6.701 -1.474 1.00 62.44 H new ATOM 0 HA HIS A 3 -0.055 5.513 1.069 1.00 41.22 H new ATOM 0 HB2 HIS A 3 -2.670 5.864 0.649 1.00 61.11 H new ATOM 0 HB3 HIS A 3 -2.475 4.439 -0.352 1.00 61.11 H new ATOM 0 HD2 HIS A 3 -0.374 2.824 1.693 1.00 53.22 H new ATOM 0 HE1 HIS A 3 -3.610 3.126 4.419 1.00 14.51 H new ATOM 0 HE2 HIS A 3 -1.429 1.898 3.917 1.00 22.32 H new ATOM 41 N TRP A 4 1.258 3.992 -0.378 1.00 53.42 N ATOM 42 CA TRP A 4 2.003 2.995 -1.139 1.00 34.31 C ATOM 43 C TRP A 4 1.954 1.635 -0.451 1.00 21.24 C ATOM 44 O TRP A 4 2.008 0.596 -1.106 1.00 40.43 O ATOM 45 CB TRP A 4 3.457 3.439 -1.314 1.00 72.23 C ATOM 46 CG TRP A 4 4.275 2.484 -2.129 1.00 35.31 C ATOM 47 CD1 TRP A 4 4.551 2.572 -3.464 1.00 43.11 C ATOM 48 CD2 TRP A 4 4.924 1.296 -1.662 1.00 14.30 C ATOM 49 NE1 TRP A 4 5.331 1.512 -3.854 1.00 14.14 N ATOM 50 CE2 TRP A 4 5.574 0.714 -2.767 1.00 62.44 C ATOM 51 CE3 TRP A 4 5.019 0.668 -0.417 1.00 13.30 C ATOM 52 CZ2 TRP A 4 6.307 -0.465 -2.664 1.00 30.05 C ATOM 53 CZ3 TRP A 4 5.746 -0.502 -0.315 1.00 40.44 C ATOM 54 CH2 TRP A 4 6.383 -1.059 -1.433 1.00 35.54 C ATOM 0 H TRP A 4 1.756 4.365 0.430 1.00 53.42 H new ATOM 0 HA TRP A 4 1.537 2.902 -2.120 1.00 34.31 H new ATOM 0 HB2 TRP A 4 3.475 4.420 -1.790 1.00 72.23 H new ATOM 0 HB3 TRP A 4 3.916 3.553 -0.332 1.00 72.23 H new ATOM 0 HD1 TRP A 4 4.206 3.360 -4.117 1.00 43.11 H new ATOM 0 HE1 TRP A 4 5.674 1.345 -4.800 1.00 14.14 H new ATOM 0 HE3 TRP A 4 4.533 1.090 0.450 1.00 13.30 H new ATOM 0 HZ2 TRP A 4 6.798 -0.896 -3.524 1.00 30.05 H new ATOM 0 HZ3 TRP A 4 5.825 -0.996 0.642 1.00 40.44 H new ATOM 0 HH2 TRP A 4 6.945 -1.975 -1.321 1.00 35.54 H new ATOM 65 N ALA A 5 1.852 1.652 0.874 1.00 0.53 N ATOM 66 CA ALA A 5 1.793 0.419 1.651 1.00 0.33 C ATOM 67 C ALA A 5 0.617 -0.449 1.215 1.00 14.02 C ATOM 68 O ALA A 5 0.642 -1.669 1.372 1.00 41.41 O ATOM 69 CB ALA A 5 1.697 0.736 3.136 1.00 5.51 C ATOM 0 H ALA A 5 1.809 2.505 1.432 1.00 0.53 H new ATOM 0 HA ALA A 5 2.710 -0.141 1.469 1.00 0.33 H new ATOM 0 HB1 ALA A 5 1.654 -0.193 3.704 1.00 5.51 H new ATOM 0 HB2 ALA A 5 2.572 1.309 3.443 1.00 5.51 H new ATOM 0 HB3 ALA A 5 0.796 1.320 3.326 1.00 5.51 H new ATOM 75 N VAL A 6 -0.412 0.189 0.668 1.00 53.34 N ATOM 76 CA VAL A 6 -1.598 -0.526 0.207 1.00 13.31 C ATOM 77 C VAL A 6 -1.252 -1.498 -0.913 1.00 45.41 C ATOM 78 O VAL A 6 -1.912 -2.522 -1.086 1.00 41.23 O ATOM 79 CB VAL A 6 -2.683 0.449 -0.286 1.00 53.33 C ATOM 80 CG1 VAL A 6 -2.197 1.214 -1.508 1.00 54.24 C ATOM 81 CG2 VAL A 6 -3.971 -0.300 -0.594 1.00 14.11 C ATOM 0 H VAL A 6 -0.449 1.199 0.533 1.00 53.34 H new ATOM 0 HA VAL A 6 -1.984 -1.085 1.060 1.00 13.31 H new ATOM 0 HB VAL A 6 -2.888 1.169 0.506 1.00 53.33 H new ATOM 0 HG11 VAL A 6 -2.977 1.898 -1.843 1.00 54.24 H new ATOM 0 HG12 VAL A 6 -1.303 1.781 -1.250 1.00 54.24 H new ATOM 0 HG13 VAL A 6 -1.963 0.511 -2.308 1.00 54.24 H new ATOM 0 HG21 VAL A 6 -4.727 0.404 -0.941 1.00 14.11 H new ATOM 0 HG22 VAL A 6 -3.783 -1.043 -1.369 1.00 14.11 H new ATOM 0 HG23 VAL A 6 -4.326 -0.799 0.308 1.00 14.11 H new ATOM 91 N GLY A 7 -0.214 -1.171 -1.676 1.00 64.23 N ATOM 92 CA GLY A 7 0.201 -2.025 -2.772 1.00 74.22 C ATOM 93 C GLY A 7 1.263 -3.025 -2.358 1.00 64.03 C ATOM 94 O GLY A 7 1.982 -3.563 -3.201 1.00 34.31 O ATOM 0 H GLY A 7 0.348 -0.328 -1.554 1.00 64.23 H new ATOM 0 HA2 GLY A 7 -0.666 -2.560 -3.160 1.00 74.22 H new ATOM 0 HA3 GLY A 7 0.585 -1.408 -3.584 1.00 74.22 H new ATOM 98 N HIS A 8 1.363 -3.274 -1.056 1.00 75.23 N ATOM 99 CA HIS A 8 2.346 -4.215 -0.532 1.00 13.22 C ATOM 100 C HIS A 8 1.659 -5.372 0.189 1.00 30.20 C ATOM 101 O HIS A 8 2.146 -6.503 0.174 1.00 52.22 O ATOM 102 CB HIS A 8 3.306 -3.504 0.423 1.00 24.43 C ATOM 103 CG HIS A 8 4.349 -4.414 1.013 1.00 14.13 C ATOM 104 ND1 HIS A 8 5.432 -4.874 0.283 1.00 11.14 N ATOM 105 CD2 HIS A 8 4.445 -4.933 2.269 1.00 72.32 C ATOM 106 CE1 HIS A 8 6.147 -5.644 1.092 1.00 45.22 C ATOM 107 NE2 HIS A 8 5.590 -5.709 2.301 1.00 71.33 N ATOM 0 H HIS A 8 0.776 -2.838 -0.345 1.00 75.23 H new ATOM 0 HA HIS A 8 2.912 -4.617 -1.373 1.00 13.22 H new ATOM 0 HB2 HIS A 8 3.802 -2.693 -0.110 1.00 24.43 H new ATOM 0 HB3 HIS A 8 2.732 -3.050 1.231 1.00 24.43 H new ATOM 0 HD2 HIS A 8 3.757 -4.770 3.085 1.00 72.32 H new ATOM 0 HE1 HIS A 8 7.058 -6.150 0.809 1.00 45.22 H new ATOM 0 HE2 HIS A 8 5.943 -6.234 3.102 1.00 71.33 H new ATOM 115 N LEU A 9 0.527 -5.080 0.820 1.00 13.43 N ATOM 116 CA LEU A 9 -0.226 -6.096 1.548 1.00 10.10 C ATOM 117 C LEU A 9 -1.316 -6.701 0.668 1.00 32.01 C ATOM 118 O LEU A 9 -1.302 -7.898 0.382 1.00 52.03 O ATOM 119 CB LEU A 9 -0.849 -5.492 2.807 1.00 31.12 C ATOM 120 CG LEU A 9 0.109 -4.752 3.741 1.00 2.34 C ATOM 121 CD1 LEU A 9 -0.666 -3.923 4.754 1.00 34.22 C ATOM 122 CD2 LEU A 9 1.030 -5.736 4.449 1.00 75.04 C ATOM 0 H LEU A 9 0.111 -4.149 0.842 1.00 13.43 H new ATOM 0 HA LEU A 9 0.465 -6.888 1.836 1.00 10.10 H new ATOM 0 HB2 LEU A 9 -1.635 -4.801 2.503 1.00 31.12 H new ATOM 0 HB3 LEU A 9 -1.329 -6.292 3.371 1.00 31.12 H new ATOM 0 HG LEU A 9 0.721 -4.078 3.142 1.00 2.34 H new ATOM 0 HD11 LEU A 9 0.033 -3.404 5.410 1.00 34.22 H new ATOM 0 HD12 LEU A 9 -1.283 -3.193 4.231 1.00 34.22 H new ATOM 0 HD13 LEU A 9 -1.303 -4.578 5.348 1.00 34.22 H new ATOM 0 HD21 LEU A 9 1.705 -5.192 5.110 1.00 75.04 H new ATOM 0 HD22 LEU A 9 0.434 -6.435 5.035 1.00 75.04 H new ATOM 0 HD23 LEU A 9 1.612 -6.287 3.710 1.00 75.04 H new ATOM 134 N MET A 10 -2.255 -5.865 0.240 1.00 64.23 N ATOM 135 CA MET A 10 -3.351 -6.317 -0.610 1.00 30.10 C ATOM 136 C MET A 10 -2.819 -7.045 -1.840 1.00 53.41 C ATOM 137 O MET A 10 -1.866 -6.594 -2.477 1.00 52.24 O ATOM 138 CB MET A 10 -4.214 -5.129 -1.041 1.00 24.40 C ATOM 139 CG MET A 10 -4.913 -4.435 0.117 1.00 32.52 C ATOM 140 SD MET A 10 -6.279 -5.402 0.786 1.00 53.21 S ATOM 141 CE MET A 10 -6.672 -4.463 2.259 1.00 14.22 C ATOM 0 H MET A 10 -2.280 -4.871 0.467 1.00 64.23 H new ATOM 0 HA MET A 10 -3.962 -7.011 -0.034 1.00 30.10 H new ATOM 0 HB2 MET A 10 -3.588 -4.406 -1.563 1.00 24.40 H new ATOM 0 HB3 MET A 10 -4.964 -5.474 -1.753 1.00 24.40 H new ATOM 0 HG2 MET A 10 -4.189 -4.240 0.909 1.00 32.52 H new ATOM 0 HG3 MET A 10 -5.288 -3.468 -0.217 1.00 32.52 H new ATOM 0 HE1 MET A 10 -7.501 -4.938 2.783 1.00 14.22 H new ATOM 0 HE2 MET A 10 -5.801 -4.430 2.913 1.00 14.22 H new ATOM 0 HE3 MET A 10 -6.954 -3.448 1.979 1.00 14.22 H new TER 151 MET A 10