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+ 133:sc= 0.0133 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -0.187 X(o=-0.19,f=-0.14) USER MOD Single : A 3 HIS : no HD1:sc= -0.829 X(o=-0.83,f=-1.2) 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 0.496 10.918 -4.072 1.00 11.22 N ATOM 2 CA GLY A 1 -0.535 10.115 -3.441 1.00 0.51 C ATOM 3 C GLY A 1 -0.125 9.622 -2.067 1.00 41.53 C ATOM 4 O GLY A 1 1.043 9.318 -1.832 1.00 1.21 O ATOM 0 H1 GLY A 1 0.630 10.602 -5.054 1.00 11.22 H new ATOM 0 H2 GLY A 1 0.209 11.918 -4.066 1.00 11.22 H new ATOM 0 H3 GLY A 1 1.388 10.811 -3.549 1.00 11.22 H new ATOM 0 HA2 GLY A 1 -1.448 10.704 -3.355 1.00 0.51 H new ATOM 0 HA3 GLY A 1 -0.766 9.260 -4.077 1.00 0.51 H new ATOM 10 N ASN A 2 -1.090 9.545 -1.156 1.00 41.42 N ATOM 11 CA ASN A 2 -0.823 9.087 0.203 1.00 3.23 C ATOM 12 C ASN A 2 -1.224 7.625 0.374 1.00 65.04 C ATOM 13 O ASN A 2 -2.058 7.293 1.217 1.00 2.22 O ATOM 14 CB ASN A 2 -1.577 9.955 1.212 1.00 24.34 C ATOM 15 CG ASN A 2 -1.173 9.660 2.644 1.00 33.22 C ATOM 16 OD1 ASN A 2 -0.032 9.899 3.041 1.00 51.21 O ATOM 17 ND2 ASN A 2 -2.110 9.139 3.428 1.00 34.13 N ATOM 0 H ASN A 2 -2.063 9.794 -1.334 1.00 41.42 H new ATOM 0 HA ASN A 2 0.248 9.175 0.385 1.00 3.23 H new ATOM 0 HB2 ASN A 2 -1.390 11.006 0.994 1.00 24.34 H new ATOM 0 HB3 ASN A 2 -2.649 9.791 1.099 1.00 24.34 H new ATOM 0 HD21 ASN A 2 -1.897 8.921 4.401 1.00 34.13 H new ATOM 0 HD22 ASN A 2 -3.043 8.957 3.057 1.00 34.13 H new ATOM 24 N HIS A 3 -0.624 6.755 -0.432 1.00 3.41 N ATOM 25 CA HIS A 3 -0.918 5.327 -0.370 1.00 12.03 C ATOM 26 C HIS A 3 0.179 4.517 -1.054 1.00 62.21 C ATOM 27 O HIS A 3 0.244 4.455 -2.283 1.00 64.50 O ATOM 28 CB HIS A 3 -2.268 5.032 -1.022 1.00 43.42 C ATOM 29 CG HIS A 3 -3.426 5.079 -0.063 1.00 24.22 C ATOM 30 ND1 HIS A 3 -4.312 6.143 -0.021 1.00 71.45 N ATOM 31 CD2 HIS A 3 -3.818 4.176 0.879 1.00 32.21 C ATOM 32 CE1 HIS A 3 -5.202 5.870 0.923 1.00 30.02 C ATOM 33 NE2 HIS A 3 -4.943 4.693 1.494 1.00 14.15 N ATOM 0 H HIS A 3 0.068 7.013 -1.135 1.00 3.41 H new ATOM 0 HA HIS A 3 -0.960 5.036 0.680 1.00 12.03 H new ATOM 0 HB2 HIS A 3 -2.440 5.752 -1.822 1.00 43.42 H new ATOM 0 HB3 HIS A 3 -2.230 4.046 -1.484 1.00 43.42 H new ATOM 0 HD2 HIS A 3 -3.340 3.234 1.103 1.00 32.21 H new ATOM 0 HE1 HIS A 3 -6.026 6.514 1.193 1.00 30.02 H new ATOM 0 HE2 HIS A 3 -5.476 4.255 2.245 1.00 14.15 H new ATOM 41 N TRP A 4 1.037 3.898 -0.253 1.00 74.00 N ATOM 42 CA TRP A 4 2.133 3.092 -0.782 1.00 43.32 C ATOM 43 C TRP A 4 2.038 1.653 -0.287 1.00 43.30 C ATOM 44 O TRP A 4 2.008 0.714 -1.082 1.00 11.00 O ATOM 45 CB TRP A 4 3.479 3.695 -0.379 1.00 72.24 C ATOM 46 CG TRP A 4 4.625 3.194 -1.204 1.00 11.30 C ATOM 47 CD1 TRP A 4 5.280 3.870 -2.194 1.00 11.14 C ATOM 48 CD2 TRP A 4 5.251 1.909 -1.111 1.00 23.33 C ATOM 49 NE1 TRP A 4 6.275 3.082 -2.722 1.00 3.42 N ATOM 50 CE2 TRP A 4 6.277 1.875 -2.074 1.00 43.41 C ATOM 51 CE3 TRP A 4 5.044 0.785 -0.307 1.00 44.15 C ATOM 52 CZ2 TRP A 4 7.093 0.760 -2.253 1.00 42.25 C ATOM 53 CZ3 TRP A 4 5.853 -0.320 -0.487 1.00 2.11 C ATOM 54 CH2 TRP A 4 6.867 -0.326 -1.453 1.00 41.23 C ATOM 0 H TRP A 4 0.996 3.938 0.765 1.00 74.00 H new ATOM 0 HA TRP A 4 2.056 3.089 -1.869 1.00 43.32 H new ATOM 0 HB2 TRP A 4 3.424 4.780 -0.467 1.00 72.24 H new ATOM 0 HB3 TRP A 4 3.670 3.470 0.670 1.00 72.24 H new ATOM 0 HD1 TRP A 4 5.050 4.875 -2.515 1.00 11.14 H new ATOM 0 HE1 TRP A 4 6.909 3.352 -3.474 1.00 3.42 H new ATOM 0 HE3 TRP A 4 4.266 0.780 0.442 1.00 44.15 H new ATOM 0 HZ2 TRP A 4 7.876 0.754 -2.997 1.00 42.25 H new ATOM 0 HZ3 TRP A 4 5.701 -1.195 0.128 1.00 2.11 H new ATOM 0 HH2 TRP A 4 7.483 -1.206 -1.568 1.00 41.23 H new ATOM 65 N ALA A 5 1.990 1.487 1.031 1.00 21.30 N ATOM 66 CA ALA A 5 1.896 0.162 1.631 1.00 30.41 C ATOM 67 C ALA A 5 0.655 -0.575 1.143 1.00 54.34 C ATOM 68 O ALA A 5 0.616 -1.806 1.130 1.00 31.44 O ATOM 69 CB ALA A 5 1.886 0.271 3.149 1.00 45.40 C ATOM 0 H ALA A 5 2.015 2.254 1.703 1.00 21.30 H new ATOM 0 HA ALA A 5 2.770 -0.412 1.324 1.00 30.41 H new ATOM 0 HB1 ALA A 5 1.815 -0.726 3.585 1.00 45.40 H new ATOM 0 HB2 ALA A 5 2.806 0.750 3.485 1.00 45.40 H new ATOM 0 HB3 ALA A 5 1.030 0.867 3.465 1.00 45.40 H new ATOM 75 N VAL A 6 -0.360 0.184 0.741 1.00 1.34 N ATOM 76 CA VAL A 6 -1.604 -0.398 0.250 1.00 14.21 C ATOM 77 C VAL A 6 -1.339 -1.383 -0.883 1.00 20.32 C ATOM 78 O VAL A 6 -2.109 -2.318 -1.100 1.00 23.24 O ATOM 79 CB VAL A 6 -2.574 0.689 -0.243 1.00 0.53 C ATOM 80 CG1 VAL A 6 -2.001 1.407 -1.456 1.00 22.40 C ATOM 81 CG2 VAL A 6 -3.933 0.083 -0.567 1.00 1.13 C ATOM 0 H VAL A 6 -0.345 1.204 0.746 1.00 1.34 H new ATOM 0 HA VAL A 6 -2.060 -0.927 1.087 1.00 14.21 H new ATOM 0 HB VAL A 6 -2.707 1.421 0.554 1.00 0.53 H new ATOM 0 HG11 VAL A 6 -2.701 2.172 -1.790 1.00 22.40 H new ATOM 0 HG12 VAL A 6 -1.053 1.874 -1.188 1.00 22.40 H new ATOM 0 HG13 VAL A 6 -1.837 0.689 -2.260 1.00 22.40 H new ATOM 0 HG21 VAL A 6 -4.607 0.866 -0.914 1.00 1.13 H new ATOM 0 HG22 VAL A 6 -3.819 -0.670 -1.347 1.00 1.13 H new ATOM 0 HG23 VAL A 6 -4.347 -0.381 0.328 1.00 1.13 H new ATOM 91 N GLY A 7 -0.245 -1.165 -1.606 1.00 74.22 N ATOM 92 CA GLY A 7 0.103 -2.042 -2.709 1.00 61.34 C ATOM 93 C GLY A 7 0.921 -3.238 -2.265 1.00 73.30 C ATOM 94 O GLY A 7 0.905 -4.285 -2.912 1.00 11.00 O ATOM 0 H GLY A 7 0.407 -0.397 -1.448 1.00 74.22 H new ATOM 0 HA2 GLY A 7 -0.809 -2.390 -3.194 1.00 61.34 H new ATOM 0 HA3 GLY A 7 0.665 -1.478 -3.454 1.00 61.34 H new ATOM 98 N HIS A 8 1.641 -3.082 -1.158 1.00 75.24 N ATOM 99 CA HIS A 8 2.471 -4.158 -0.628 1.00 74.23 C ATOM 100 C HIS A 8 1.615 -5.213 0.065 1.00 52.03 C ATOM 101 O HIS A 8 1.974 -6.391 0.104 1.00 73.02 O ATOM 102 CB HIS A 8 3.504 -3.598 0.353 1.00 72.24 C ATOM 103 CG HIS A 8 4.370 -4.656 0.978 1.00 42.20 C ATOM 104 ND1 HIS A 8 5.277 -5.403 0.245 1.00 71.44 N ATOM 105 CD2 HIS A 8 4.443 -5.070 2.274 1.00 5.41 C ATOM 106 CE1 HIS A 8 5.869 -6.236 1.090 1.00 51.03 C ATOM 107 NE2 HIS A 8 5.397 -6.071 2.329 1.00 21.31 N ATOM 0 H HIS A 8 1.666 -2.221 -0.611 1.00 75.24 H new ATOM 0 HA HIS A 8 2.991 -4.628 -1.463 1.00 74.23 H new ATOM 0 HB2 HIS A 8 4.138 -2.882 -0.169 1.00 72.24 H new ATOM 0 HB3 HIS A 8 2.986 -3.051 1.141 1.00 72.24 H new ATOM 0 HD2 HIS A 8 3.865 -4.689 3.103 1.00 5.41 H new ATOM 0 HE1 HIS A 8 6.630 -6.951 0.814 1.00 51.03 H new ATOM 0 HE2 HIS A 8 5.686 -6.587 3.160 1.00 21.31 H new ATOM 115 N LEU A 9 0.483 -4.784 0.612 1.00 32.44 N ATOM 116 CA LEU A 9 -0.424 -5.692 1.305 1.00 22.43 C ATOM 117 C LEU A 9 -1.522 -6.184 0.369 1.00 31.03 C ATOM 118 O LEU A 9 -1.725 -7.388 0.214 1.00 62.21 O ATOM 119 CB LEU A 9 -1.046 -4.996 2.517 1.00 31.32 C ATOM 120 CG LEU A 9 -0.095 -4.157 3.371 1.00 33.45 C ATOM 121 CD1 LEU A 9 -0.876 -3.277 4.335 1.00 43.45 C ATOM 122 CD2 LEU A 9 0.873 -5.053 4.129 1.00 65.31 C ATOM 0 H LEU A 9 0.171 -3.813 0.589 1.00 32.44 H new ATOM 0 HA LEU A 9 0.152 -6.553 1.644 1.00 22.43 H new ATOM 0 HB2 LEU A 9 -1.852 -4.351 2.166 1.00 31.32 H new ATOM 0 HB3 LEU A 9 -1.500 -5.756 3.154 1.00 31.32 H new ATOM 0 HG LEU A 9 0.482 -3.511 2.709 1.00 33.45 H new ATOM 0 HD11 LEU A 9 -0.182 -2.688 4.934 1.00 43.45 H new ATOM 0 HD12 LEU A 9 -1.527 -2.608 3.772 1.00 43.45 H new ATOM 0 HD13 LEU A 9 -1.480 -3.903 4.991 1.00 43.45 H new ATOM 0 HD21 LEU A 9 1.542 -4.438 4.731 1.00 65.31 H new ATOM 0 HD22 LEU A 9 0.313 -5.725 4.780 1.00 65.31 H new ATOM 0 HD23 LEU A 9 1.458 -5.638 3.420 1.00 65.31 H new ATOM 134 N MET A 10 -2.225 -5.245 -0.256 1.00 4.34 N ATOM 135 CA MET A 10 -3.301 -5.584 -1.181 1.00 5.22 C ATOM 136 C MET A 10 -2.780 -5.672 -2.612 1.00 44.00 C ATOM 137 O MET A 10 -3.076 -4.813 -3.444 1.00 1.40 O ATOM 138 CB MET A 10 -4.421 -4.547 -1.096 1.00 44.02 C ATOM 139 CG MET A 10 -4.972 -4.359 0.309 1.00 14.45 C ATOM 140 SD MET A 10 -6.390 -3.248 0.357 1.00 3.23 S ATOM 141 CE MET A 10 -7.728 -4.393 0.031 1.00 42.35 C ATOM 0 H MET A 10 -2.069 -4.244 -0.139 1.00 4.34 H new ATOM 0 HA MET A 10 -3.697 -6.559 -0.897 1.00 5.22 H new ATOM 0 HB2 MET A 10 -4.048 -3.590 -1.462 1.00 44.02 H new ATOM 0 HB3 MET A 10 -5.233 -4.847 -1.759 1.00 44.02 H new ATOM 0 HG2 MET A 10 -5.261 -5.329 0.714 1.00 14.45 H new ATOM 0 HG3 MET A 10 -4.186 -3.966 0.954 1.00 14.45 H new ATOM 0 HE1 MET A 10 -8.676 -3.854 0.029 1.00 42.35 H new ATOM 0 HE2 MET A 10 -7.576 -4.864 -0.940 1.00 42.35 H new ATOM 0 HE3 MET A 10 -7.748 -5.159 0.806 1.00 42.35 H new TER 151 MET A 10