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+ -125:sc= 0.077 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 3 HIS : no HD1:sc= -0.0882 X(o=-0.088,f=0) USER MOD Single : A 8 HIS : no HD1:sc= -0.401 K(o=-0.4,f=-1.5) USER MOD Single : A 10 MET CE :methyl 140:sc= -1.26 (180deg=-2.11!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.131 4.691 -1.102 1.00 13.00 N ATOM 2 CA GLY A 1 7.986 3.949 -1.597 1.00 55.03 C ATOM 3 C GLY A 1 6.885 4.855 -2.112 1.00 74.11 C ATOM 4 O GLY A 1 7.099 6.051 -2.309 1.00 44.42 O ATOM 0 H1 GLY A 1 9.991 4.368 -1.589 1.00 13.00 H new ATOM 0 H2 GLY A 1 8.991 5.706 -1.282 1.00 13.00 H new ATOM 0 H3 GLY A 1 9.232 4.532 -0.079 1.00 13.00 H new ATOM 0 HA2 GLY A 1 8.308 3.282 -2.397 1.00 55.03 H new ATOM 0 HA3 GLY A 1 7.591 3.321 -0.798 1.00 55.03 H new ATOM 10 N ASN A 2 5.705 4.285 -2.330 1.00 72.02 N ATOM 11 CA ASN A 2 4.567 5.051 -2.828 1.00 65.33 C ATOM 12 C ASN A 2 3.458 5.117 -1.782 1.00 42.22 C ATOM 13 O ASN A 2 3.245 4.169 -1.026 1.00 54.35 O ATOM 14 CB ASN A 2 4.030 4.425 -4.117 1.00 11.45 C ATOM 15 CG ASN A 2 4.889 4.759 -5.322 1.00 22.20 C ATOM 16 OD1 ASN A 2 5.957 4.176 -5.518 1.00 50.33 O ATOM 17 ND2 ASN A 2 4.426 5.700 -6.136 1.00 21.12 N ATOM 0 H ASN A 2 5.511 3.296 -2.170 1.00 72.02 H new ATOM 0 HA ASN A 2 4.906 6.065 -3.038 1.00 65.33 H new ATOM 0 HB2 ASN A 2 3.979 3.343 -3.999 1.00 11.45 H new ATOM 0 HB3 ASN A 2 3.012 4.774 -4.291 1.00 11.45 H new ATOM 0 HD21 ASN A 2 4.960 5.967 -6.963 1.00 21.12 H new ATOM 0 HD22 ASN A 2 3.536 6.156 -5.934 1.00 21.12 H new ATOM 24 N HIS A 3 2.753 6.244 -1.746 1.00 34.04 N ATOM 25 CA HIS A 3 1.665 6.436 -0.794 1.00 24.24 C ATOM 26 C HIS A 3 0.654 5.297 -0.890 1.00 55.10 C ATOM 27 O HIS A 3 0.485 4.523 0.053 1.00 3.04 O ATOM 28 CB HIS A 3 0.970 7.772 -1.043 1.00 52.14 C ATOM 29 CG HIS A 3 -0.158 8.060 -0.090 1.00 4.13 C ATOM 30 ND1 HIS A 3 -1.206 8.906 -0.414 1.00 0.11 N ATOM 31 CD2 HIS A 3 -0.372 7.598 1.173 1.00 51.13 C ATOM 32 CE1 HIS A 3 -2.017 8.940 0.633 1.00 72.43 C ATOM 33 NE2 HIS A 3 -1.554 8.165 1.618 1.00 51.40 N ATOM 0 H HIS A 3 2.916 7.038 -2.365 1.00 34.04 H new ATOM 0 HA HIS A 3 2.090 6.439 0.210 1.00 24.24 H new ATOM 0 HB2 HIS A 3 1.706 8.572 -0.971 1.00 52.14 H new ATOM 0 HB3 HIS A 3 0.584 7.785 -2.062 1.00 52.14 H new ATOM 0 HD2 HIS A 3 0.261 6.918 1.724 1.00 51.13 H new ATOM 0 HE1 HIS A 3 -2.929 9.516 0.684 1.00 72.43 H new ATOM 0 HE2 HIS A 3 -1.990 8.018 2.528 1.00 51.40 H new ATOM 41 N TRP A 4 -0.016 5.202 -2.032 1.00 44.21 N ATOM 42 CA TRP A 4 -1.011 4.158 -2.250 1.00 2.42 C ATOM 43 C TRP A 4 -0.344 2.839 -2.623 1.00 2.14 C ATOM 44 O TRP A 4 0.872 2.693 -2.504 1.00 2.12 O ATOM 45 CB TRP A 4 -1.989 4.578 -3.349 1.00 42.23 C ATOM 46 CG TRP A 4 -1.445 4.389 -4.732 1.00 0.24 C ATOM 47 CD1 TRP A 4 -0.188 4.694 -5.168 1.00 21.42 C ATOM 48 CD2 TRP A 4 -2.143 3.850 -5.862 1.00 34.44 C ATOM 49 NE1 TRP A 4 -0.062 4.378 -6.500 1.00 35.14 N ATOM 50 CE2 TRP A 4 -1.246 3.860 -6.948 1.00 40.42 C ATOM 51 CE3 TRP A 4 -3.437 3.362 -6.060 1.00 62.41 C ATOM 52 CZ2 TRP A 4 -1.606 3.399 -8.212 1.00 33.04 C ATOM 53 CZ3 TRP A 4 -3.791 2.905 -7.315 1.00 53.12 C ATOM 54 CH2 TRP A 4 -2.879 2.926 -8.377 1.00 24.01 C ATOM 0 H TRP A 4 0.111 5.835 -2.822 1.00 44.21 H new ATOM 0 HA TRP A 4 -1.560 4.015 -1.320 1.00 2.42 H new ATOM 0 HB2 TRP A 4 -2.909 4.002 -3.246 1.00 42.23 H new ATOM 0 HB3 TRP A 4 -2.252 5.627 -3.210 1.00 42.23 H new ATOM 0 HD1 TRP A 4 0.593 5.121 -4.556 1.00 21.42 H new ATOM 0 HE1 TRP A 4 0.778 4.509 -7.063 1.00 35.14 H new ATOM 0 HE3 TRP A 4 -4.148 3.342 -5.247 1.00 62.41 H new ATOM 0 HZ2 TRP A 4 -0.905 3.414 -9.033 1.00 33.04 H new ATOM 0 HZ3 TRP A 4 -4.788 2.525 -7.480 1.00 53.12 H new ATOM 0 HH2 TRP A 4 -3.187 2.561 -9.346 1.00 24.01 H new ATOM 65 N ALA A 5 -1.147 1.882 -3.076 1.00 63.53 N ATOM 66 CA ALA A 5 -0.633 0.575 -3.468 1.00 51.32 C ATOM 67 C ALA A 5 -0.055 -0.170 -2.270 1.00 60.01 C ATOM 68 O ALA A 5 0.889 -0.948 -2.407 1.00 60.13 O ATOM 69 CB ALA A 5 0.420 0.728 -4.556 1.00 64.03 C ATOM 0 H ALA A 5 -2.156 1.987 -3.181 1.00 63.53 H new ATOM 0 HA ALA A 5 -1.463 -0.012 -3.860 1.00 51.32 H new ATOM 0 HB1 ALA A 5 0.796 -0.255 -4.840 1.00 64.03 H new ATOM 0 HB2 ALA A 5 -0.024 1.212 -5.426 1.00 64.03 H new ATOM 0 HB3 ALA A 5 1.243 1.337 -4.183 1.00 64.03 H new ATOM 75 N VAL A 6 -0.626 0.075 -1.095 1.00 60.30 N ATOM 76 CA VAL A 6 -0.168 -0.574 0.129 1.00 32.13 C ATOM 77 C VAL A 6 -0.989 -1.822 0.429 1.00 44.53 C ATOM 78 O VAL A 6 -1.074 -2.260 1.577 1.00 1.30 O ATOM 79 CB VAL A 6 -0.244 0.382 1.331 1.00 25.33 C ATOM 80 CG1 VAL A 6 0.599 1.624 1.083 1.00 43.21 C ATOM 81 CG2 VAL A 6 -1.688 0.757 1.624 1.00 50.45 C ATOM 0 H VAL A 6 -1.407 0.718 -0.964 1.00 60.30 H new ATOM 0 HA VAL A 6 0.872 -0.859 -0.032 1.00 32.13 H new ATOM 0 HB VAL A 6 0.158 -0.131 2.205 1.00 25.33 H new ATOM 0 HG11 VAL A 6 0.532 2.288 1.945 1.00 43.21 H new ATOM 0 HG12 VAL A 6 1.638 1.334 0.929 1.00 43.21 H new ATOM 0 HG13 VAL A 6 0.232 2.142 0.197 1.00 43.21 H new ATOM 0 HG21 VAL A 6 -1.722 1.434 2.478 1.00 50.45 H new ATOM 0 HG22 VAL A 6 -2.120 1.250 0.753 1.00 50.45 H new ATOM 0 HG23 VAL A 6 -2.259 -0.143 1.852 1.00 50.45 H new ATOM 91 N GLY A 7 -1.595 -2.391 -0.608 1.00 64.22 N ATOM 92 CA GLY A 7 -2.403 -3.584 -0.433 1.00 3.11 C ATOM 93 C GLY A 7 -2.086 -4.655 -1.458 1.00 51.45 C ATOM 94 O GLY A 7 -2.983 -5.348 -1.940 1.00 53.31 O ATOM 0 H GLY A 7 -1.541 -2.047 -1.567 1.00 64.22 H new ATOM 0 HA2 GLY A 7 -2.242 -3.984 0.568 1.00 3.11 H new ATOM 0 HA3 GLY A 7 -3.458 -3.318 -0.504 1.00 3.11 H new ATOM 98 N HIS A 8 -0.808 -4.790 -1.795 1.00 1.43 N ATOM 99 CA HIS A 8 -0.375 -5.782 -2.772 1.00 63.33 C ATOM 100 C HIS A 8 0.902 -6.477 -2.311 1.00 70.30 C ATOM 101 O HIS A 8 0.963 -7.706 -2.241 1.00 74.40 O ATOM 102 CB HIS A 8 -0.147 -5.123 -4.134 1.00 72.30 C ATOM 103 CG HIS A 8 -1.246 -4.173 -4.527 1.00 3.43 C ATOM 104 ND1 HIS A 8 -2.573 -4.560 -4.602 1.00 11.22 N ATOM 105 CD2 HIS A 8 -1.179 -2.853 -4.863 1.00 51.14 C ATOM 106 CE1 HIS A 8 -3.268 -3.494 -4.973 1.00 75.11 C ATOM 107 NE2 HIS A 8 -2.469 -2.440 -5.141 1.00 72.23 N ATOM 0 H HIS A 8 -0.054 -4.225 -1.406 1.00 1.43 H new ATOM 0 HA HIS A 8 -1.162 -6.530 -2.866 1.00 63.33 H new ATOM 0 HB2 HIS A 8 0.800 -4.584 -4.115 1.00 72.30 H new ATOM 0 HB3 HIS A 8 -0.057 -5.899 -4.895 1.00 72.30 H new ATOM 0 HD2 HIS A 8 -0.287 -2.245 -4.904 1.00 51.14 H new ATOM 0 HE1 HIS A 8 -4.338 -3.481 -5.120 1.00 75.11 H new ATOM 0 HE2 HIS A 8 -2.756 -1.503 -5.422 1.00 72.23 H new ATOM 115 N LEU A 9 1.921 -5.684 -1.998 1.00 24.31 N ATOM 116 CA LEU A 9 3.199 -6.224 -1.544 1.00 10.22 C ATOM 117 C LEU A 9 3.056 -6.882 -0.176 1.00 35.32 C ATOM 118 O LEU A 9 3.549 -7.987 0.046 1.00 64.54 O ATOM 119 CB LEU A 9 4.250 -5.114 -1.483 1.00 73.24 C ATOM 120 CG LEU A 9 5.602 -5.434 -2.119 1.00 34.32 C ATOM 121 CD1 LEU A 9 5.626 -4.993 -3.573 1.00 12.43 C ATOM 122 CD2 LEU A 9 6.729 -4.771 -1.340 1.00 54.43 C ATOM 0 H LEU A 9 1.888 -4.666 -2.050 1.00 24.31 H new ATOM 0 HA LEU A 9 3.521 -6.982 -2.258 1.00 10.22 H new ATOM 0 HB2 LEU A 9 3.842 -4.228 -1.970 1.00 73.24 H new ATOM 0 HB3 LEU A 9 4.415 -4.855 -0.437 1.00 73.24 H new ATOM 0 HG LEU A 9 5.750 -6.513 -2.086 1.00 34.32 H new ATOM 0 HD11 LEU A 9 6.597 -5.229 -4.009 1.00 12.43 H new ATOM 0 HD12 LEU A 9 4.844 -5.515 -4.124 1.00 12.43 H new ATOM 0 HD13 LEU A 9 5.455 -3.918 -3.630 1.00 12.43 H new ATOM 0 HD21 LEU A 9 7.684 -5.010 -1.808 1.00 54.43 H new ATOM 0 HD22 LEU A 9 6.585 -3.691 -1.340 1.00 54.43 H new ATOM 0 HD23 LEU A 9 6.726 -5.137 -0.313 1.00 54.43 H new ATOM 134 N MET A 10 2.379 -6.195 0.738 1.00 65.45 N ATOM 135 CA MET A 10 2.168 -6.716 2.084 1.00 42.41 C ATOM 136 C MET A 10 0.686 -6.717 2.441 1.00 61.24 C ATOM 137 O MET A 10 -0.084 -5.891 1.946 1.00 35.54 O ATOM 138 CB MET A 10 2.949 -5.884 3.103 1.00 11.32 C ATOM 139 CG MET A 10 2.586 -4.407 3.089 1.00 60.24 C ATOM 140 SD MET A 10 3.645 -3.442 1.996 1.00 4.35 S ATOM 141 CE MET A 10 2.431 -2.736 0.883 1.00 74.12 C ATOM 0 H MET A 10 1.967 -5.277 0.572 1.00 65.45 H new ATOM 0 HA MET A 10 2.530 -7.744 2.110 1.00 42.41 H new ATOM 0 HB2 MET A 10 2.769 -6.284 4.101 1.00 11.32 H new ATOM 0 HB3 MET A 10 4.016 -5.989 2.905 1.00 11.32 H new ATOM 0 HG2 MET A 10 1.548 -4.295 2.775 1.00 60.24 H new ATOM 0 HG3 MET A 10 2.657 -4.010 4.102 1.00 60.24 H new ATOM 0 HE1 MET A 10 2.696 -1.701 0.665 1.00 74.12 H new ATOM 0 HE2 MET A 10 2.411 -3.309 -0.044 1.00 74.12 H new ATOM 0 HE3 MET A 10 1.447 -2.768 1.350 1.00 74.12 H new TER 151 MET A 10