USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=1 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+ -124:sc= 0.087 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -0.222 X(o=-0.22,f=-0.18) USER MOD Single : A 3 HIS : no HD1:sc=-0.00451 X(o=-0.0045,f=0) USER MOD Single : A 8 HIS : no HD1:sc= -0.0373 X(o=-0.037,f=0) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.850 8.493 -1.685 1.00 4.13 N ATOM 2 CA GLY A 1 2.544 8.791 -2.243 1.00 70.15 C ATOM 3 C GLY A 1 1.451 8.800 -1.192 1.00 53.42 C ATOM 4 O GLY A 1 1.720 8.616 -0.006 1.00 73.12 O ATOM 0 H1 GLY A 1 4.513 9.258 -1.925 1.00 4.13 H new ATOM 0 H2 GLY A 1 3.775 8.411 -0.651 1.00 4.13 H new ATOM 0 H3 GLY A 1 4.199 7.596 -2.079 1.00 4.13 H new ATOM 0 HA2 GLY A 1 2.577 9.762 -2.737 1.00 70.15 H new ATOM 0 HA3 GLY A 1 2.302 8.053 -3.008 1.00 70.15 H new ATOM 10 N ASN A 2 0.215 9.016 -1.629 1.00 71.11 N ATOM 11 CA ASN A 2 -0.923 9.050 -0.718 1.00 24.13 C ATOM 12 C ASN A 2 -1.018 7.755 0.083 1.00 71.12 C ATOM 13 O ASN A 2 -1.435 7.756 1.241 1.00 24.52 O ATOM 14 CB ASN A 2 -2.220 9.279 -1.494 1.00 52.23 C ATOM 15 CG ASN A 2 -2.639 8.058 -2.292 1.00 70.12 C ATOM 16 OD1 ASN A 2 -2.163 7.838 -3.406 1.00 4.10 O ATOM 17 ND2 ASN A 2 -3.534 7.259 -1.724 1.00 61.31 N ATOM 0 H ASN A 2 -0.024 9.170 -2.608 1.00 71.11 H new ATOM 0 HA ASN A 2 -0.774 9.876 -0.023 1.00 24.13 H new ATOM 0 HB2 ASN A 2 -3.015 9.545 -0.797 1.00 52.23 H new ATOM 0 HB3 ASN A 2 -2.092 10.125 -2.169 1.00 52.23 H new ATOM 0 HD21 ASN A 2 -3.854 6.423 -2.213 1.00 61.31 H new ATOM 0 HD22 ASN A 2 -3.901 7.481 -0.799 1.00 61.31 H new ATOM 24 N HIS A 3 -0.627 6.649 -0.543 1.00 52.43 N ATOM 25 CA HIS A 3 -0.667 5.346 0.111 1.00 33.02 C ATOM 26 C HIS A 3 0.041 4.291 -0.735 1.00 73.53 C ATOM 27 O HIS A 3 -0.519 3.784 -1.707 1.00 15.44 O ATOM 28 CB HIS A 3 -2.112 4.923 0.366 1.00 12.14 C ATOM 29 CG HIS A 3 -2.289 4.059 1.584 1.00 42.21 C ATOM 30 ND1 HIS A 3 -3.436 4.093 2.360 1.00 5.52 N ATOM 31 CD2 HIS A 3 -1.443 3.144 2.137 1.00 73.45 C ATOM 32 CE1 HIS A 3 -3.268 3.220 3.343 1.00 62.22 C ATOM 33 NE2 HIS A 3 -2.077 2.622 3.248 1.00 32.33 N ATOM 0 H HIS A 3 -0.279 6.629 -1.502 1.00 52.43 H new ATOM 0 HA HIS A 3 -0.147 5.431 1.065 1.00 33.02 H new ATOM 0 HB2 HIS A 3 -2.728 5.816 0.474 1.00 12.14 H new ATOM 0 HB3 HIS A 3 -2.482 4.384 -0.506 1.00 12.14 H new ATOM 0 HD2 HIS A 3 -0.461 2.877 1.775 1.00 73.45 H new ATOM 0 HE1 HIS A 3 -3.995 3.019 4.116 1.00 62.22 H new ATOM 0 HE2 HIS A 3 -1.705 1.912 3.879 1.00 32.33 H new ATOM 41 N TRP A 4 1.273 3.969 -0.360 1.00 33.54 N ATOM 42 CA TRP A 4 2.059 2.976 -1.084 1.00 70.14 C ATOM 43 C TRP A 4 1.967 1.612 -0.410 1.00 51.21 C ATOM 44 O TRP A 4 1.978 0.578 -1.077 1.00 41.13 O ATOM 45 CB TRP A 4 3.520 3.418 -1.175 1.00 25.23 C ATOM 46 CG TRP A 4 4.347 2.554 -2.078 1.00 33.00 C ATOM 47 CD1 TRP A 4 4.678 2.810 -3.378 1.00 12.45 C ATOM 48 CD2 TRP A 4 4.945 1.296 -1.749 1.00 34.53 C ATOM 49 NE1 TRP A 4 5.447 1.785 -3.877 1.00 42.12 N ATOM 50 CE2 TRP A 4 5.625 0.844 -2.897 1.00 21.32 C ATOM 51 CE3 TRP A 4 4.973 0.506 -0.596 1.00 61.21 C ATOM 52 CZ2 TRP A 4 6.323 -0.360 -2.923 1.00 22.33 C ATOM 53 CZ3 TRP A 4 5.666 -0.689 -0.624 1.00 3.14 C ATOM 54 CH2 TRP A 4 6.334 -1.113 -1.780 1.00 44.55 C ATOM 0 H TRP A 4 1.750 4.381 0.442 1.00 33.54 H new ATOM 0 HA TRP A 4 1.651 2.890 -2.091 1.00 70.14 H new ATOM 0 HB2 TRP A 4 3.559 4.447 -1.533 1.00 25.23 H new ATOM 0 HB3 TRP A 4 3.957 3.411 -0.177 1.00 25.23 H new ATOM 0 HD1 TRP A 4 4.380 3.688 -3.932 1.00 12.45 H new ATOM 0 HE1 TRP A 4 5.824 1.734 -4.823 1.00 42.12 H new ATOM 0 HE3 TRP A 4 4.462 0.824 0.301 1.00 61.21 H new ATOM 0 HZ2 TRP A 4 6.838 -0.689 -3.814 1.00 22.33 H new ATOM 0 HZ3 TRP A 4 5.693 -1.307 0.261 1.00 3.14 H new ATOM 0 HH2 TRP A 4 6.868 -2.052 -1.769 1.00 44.55 H new ATOM 65 N ALA A 5 1.877 1.617 0.915 1.00 3.14 N ATOM 66 CA ALA A 5 1.781 0.379 1.678 1.00 25.34 C ATOM 67 C ALA A 5 0.595 -0.460 1.218 1.00 44.44 C ATOM 68 O ALA A 5 0.591 -1.682 1.364 1.00 21.00 O ATOM 69 CB ALA A 5 1.669 0.684 3.166 1.00 15.23 C ATOM 0 H ALA A 5 1.869 2.464 1.483 1.00 3.14 H new ATOM 0 HA ALA A 5 2.689 -0.198 1.503 1.00 25.34 H new ATOM 0 HB1 ALA A 5 1.598 -0.249 3.724 1.00 15.23 H new ATOM 0 HB2 ALA A 5 2.551 1.236 3.492 1.00 15.23 H new ATOM 0 HB3 ALA A 5 0.778 1.285 3.348 1.00 15.23 H new ATOM 75 N VAL A 6 -0.413 0.204 0.661 1.00 43.42 N ATOM 76 CA VAL A 6 -1.607 -0.481 0.177 1.00 23.31 C ATOM 77 C VAL A 6 -1.258 -1.492 -0.907 1.00 74.11 C ATOM 78 O VAL A 6 -1.890 -2.541 -1.021 1.00 12.54 O ATOM 79 CB VAL A 6 -2.639 0.516 -0.376 1.00 51.11 C ATOM 80 CG1 VAL A 6 -2.052 1.306 -1.537 1.00 30.14 C ATOM 81 CG2 VAL A 6 -3.905 -0.211 -0.805 1.00 42.50 C ATOM 0 H VAL A 6 -0.427 1.216 0.534 1.00 43.42 H new ATOM 0 HA VAL A 6 -2.041 -1.004 1.029 1.00 23.31 H new ATOM 0 HB VAL A 6 -2.899 1.218 0.416 1.00 51.11 H new ATOM 0 HG11 VAL A 6 -2.797 2.006 -1.915 1.00 30.14 H new ATOM 0 HG12 VAL A 6 -1.176 1.858 -1.196 1.00 30.14 H new ATOM 0 HG13 VAL A 6 -1.762 0.621 -2.333 1.00 30.14 H new ATOM 0 HG21 VAL A 6 -4.624 0.510 -1.194 1.00 42.50 H new ATOM 0 HG22 VAL A 6 -3.663 -0.937 -1.581 1.00 42.50 H new ATOM 0 HG23 VAL A 6 -4.336 -0.728 0.052 1.00 42.50 H new ATOM 91 N GLY A 7 -0.246 -1.169 -1.708 1.00 34.31 N ATOM 92 CA GLY A 7 0.171 -2.059 -2.776 1.00 5.41 C ATOM 93 C GLY A 7 0.980 -3.235 -2.267 1.00 2.14 C ATOM 94 O GLY A 7 1.013 -4.294 -2.895 1.00 2.31 O ATOM 0 H GLY A 7 0.293 -0.306 -1.636 1.00 34.31 H new ATOM 0 HA2 GLY A 7 -0.709 -2.428 -3.302 1.00 5.41 H new ATOM 0 HA3 GLY A 7 0.764 -1.500 -3.500 1.00 5.41 H new ATOM 98 N HIS A 8 1.636 -3.052 -1.125 1.00 20.42 N ATOM 99 CA HIS A 8 2.451 -4.106 -0.532 1.00 50.22 C ATOM 100 C HIS A 8 1.572 -5.168 0.122 1.00 22.14 C ATOM 101 O HIS A 8 1.890 -6.357 0.091 1.00 2.44 O ATOM 102 CB HIS A 8 3.413 -3.518 0.500 1.00 3.03 C ATOM 103 CG HIS A 8 4.334 -4.537 1.115 1.00 12.51 C ATOM 104 ND1 HIS A 8 5.588 -4.813 0.597 1.00 33.13 N ATOM 105 CD2 HIS A 8 4.153 -5.331 2.207 1.00 73.41 C ATOM 106 CE1 HIS A 8 6.129 -5.746 1.365 1.00 42.03 C ATOM 107 NE2 HIS A 8 5.300 -6.091 2.351 1.00 65.23 N ATOM 0 H HIS A 8 1.619 -2.183 -0.592 1.00 20.42 H new ATOM 0 HA HIS A 8 3.028 -4.576 -1.328 1.00 50.22 H new ATOM 0 HB2 HIS A 8 4.011 -2.740 0.025 1.00 3.03 H new ATOM 0 HB3 HIS A 8 2.836 -3.038 1.291 1.00 3.03 H new ATOM 0 HD2 HIS A 8 3.279 -5.361 2.841 1.00 73.41 H new ATOM 0 HE1 HIS A 8 7.110 -6.171 1.213 1.00 42.03 H new ATOM 0 HE2 HIS A 8 5.478 -6.786 3.076 1.00 65.23 H new ATOM 115 N LEU A 9 0.467 -4.730 0.716 1.00 12.23 N ATOM 116 CA LEU A 9 -0.458 -5.642 1.379 1.00 5.24 C ATOM 117 C LEU A 9 -1.516 -6.150 0.404 1.00 32.04 C ATOM 118 O LEU A 9 -1.688 -7.356 0.234 1.00 2.11 O ATOM 119 CB LEU A 9 -1.131 -4.946 2.563 1.00 44.12 C ATOM 120 CG LEU A 9 -0.201 -4.200 3.521 1.00 50.33 C ATOM 121 CD1 LEU A 9 -1.006 -3.366 4.505 1.00 44.43 C ATOM 122 CD2 LEU A 9 0.699 -5.180 4.260 1.00 44.34 C ATOM 0 H LEU A 9 0.190 -3.749 0.752 1.00 12.23 H new ATOM 0 HA LEU A 9 0.112 -6.496 1.744 1.00 5.24 H new ATOM 0 HB2 LEU A 9 -1.863 -4.238 2.174 1.00 44.12 H new ATOM 0 HB3 LEU A 9 -1.682 -5.694 3.133 1.00 44.12 H new ATOM 0 HG LEU A 9 0.428 -3.528 2.938 1.00 50.33 H new ATOM 0 HD11 LEU A 9 -0.328 -2.842 5.179 1.00 44.43 H new ATOM 0 HD12 LEU A 9 -1.608 -2.639 3.959 1.00 44.43 H new ATOM 0 HD13 LEU A 9 -1.661 -4.018 5.084 1.00 44.43 H new ATOM 0 HD21 LEU A 9 1.354 -4.632 4.937 1.00 44.34 H new ATOM 0 HD22 LEU A 9 0.086 -5.877 4.832 1.00 44.34 H new ATOM 0 HD23 LEU A 9 1.302 -5.734 3.540 1.00 44.34 H new ATOM 134 N MET A 10 -2.219 -5.220 -0.234 1.00 13.24 N ATOM 135 CA MET A 10 -3.257 -5.574 -1.195 1.00 55.22 C ATOM 136 C MET A 10 -3.030 -4.866 -2.527 1.00 3.20 C ATOM 137 O MET A 10 -3.975 -4.600 -3.270 1.00 42.04 O ATOM 138 CB MET A 10 -4.638 -5.215 -0.642 1.00 1.23 C ATOM 139 CG MET A 10 -4.897 -3.719 -0.582 1.00 2.51 C ATOM 140 SD MET A 10 -6.427 -3.315 0.284 1.00 31.44 S ATOM 141 CE MET A 10 -5.882 -3.393 1.989 1.00 53.15 C ATOM 0 H MET A 10 -2.089 -4.217 -0.103 1.00 13.24 H new ATOM 0 HA MET A 10 -3.209 -6.650 -1.363 1.00 55.22 H new ATOM 0 HB2 MET A 10 -5.402 -5.683 -1.263 1.00 1.23 H new ATOM 0 HB3 MET A 10 -4.740 -5.634 0.359 1.00 1.23 H new ATOM 0 HG2 MET A 10 -4.061 -3.229 -0.083 1.00 2.51 H new ATOM 0 HG3 MET A 10 -4.941 -3.321 -1.596 1.00 2.51 H new ATOM 0 HE1 MET A 10 -6.719 -3.166 2.649 1.00 53.15 H new ATOM 0 HE2 MET A 10 -5.509 -4.394 2.206 1.00 53.15 H new ATOM 0 HE3 MET A 10 -5.085 -2.667 2.150 1.00 53.15 H new TER 151 MET A 10