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= -0.266 K(o=-0.27,f=-0.8) USER MOD Single : A 3 HIS : no HD1:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 8 HIS : no HD1:sc= -0.0739 X(o=-0.074,f=-0.0061) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.636 9.721 -1.475 1.00 0.00 N ATOM 2 CA GLY A 1 2.391 9.383 -2.140 1.00 0.00 C ATOM 3 C GLY A 1 1.501 8.497 -1.289 1.00 0.00 C ATOM 4 O GLY A 1 1.051 8.903 -0.219 1.00 0.00 O ATOM 0 H1 GLY A 1 4.208 10.327 -2.097 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.431 10.228 -0.591 1.00 0.00 H new ATOM 0 H3 GLY A 1 4.162 8.850 -1.260 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.855 10.299 -2.389 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.610 8.877 -3.080 1.00 0.00 H new ATOM 10 N ASN A 2 1.247 7.284 -1.768 1.00 0.00 N ATOM 11 CA ASN A 2 0.404 6.338 -1.045 1.00 0.00 C ATOM 12 C ASN A 2 1.200 5.104 -0.632 1.00 0.00 C ATOM 13 O ASN A 2 1.243 4.109 -1.356 1.00 0.00 O ATOM 14 CB ASN A 2 -0.789 5.923 -1.909 1.00 0.00 C ATOM 15 CG ASN A 2 -0.426 5.802 -3.376 1.00 0.00 C ATOM 16 OD1 ASN A 2 -0.272 6.804 -4.074 1.00 0.00 O ATOM 17 ND2 ASN A 2 -0.288 4.570 -3.852 1.00 0.00 N ATOM 0 H ASN A 2 1.612 6.933 -2.653 1.00 0.00 H new ATOM 0 HA ASN A 2 0.039 6.831 -0.144 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -1.177 4.968 -1.554 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -1.589 6.655 -1.795 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -0.045 4.426 -4.832 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -0.425 3.768 -3.237 1.00 0.00 H new ATOM 24 N HIS A 3 1.829 5.177 0.537 1.00 0.00 N ATOM 25 CA HIS A 3 2.624 4.066 1.048 1.00 0.00 C ATOM 26 C HIS A 3 1.728 3.000 1.673 1.00 0.00 C ATOM 27 O HIS A 3 1.964 1.802 1.509 1.00 0.00 O ATOM 28 CB HIS A 3 3.636 4.564 2.079 1.00 0.00 C ATOM 29 CG HIS A 3 4.872 5.166 1.470 1.00 0.00 C ATOM 30 ND1 HIS A 3 5.087 6.533 1.420 1.00 0.00 N ATOM 31 CD2 HIS A 3 5.945 4.556 0.890 1.00 0.00 C ATOM 32 CE1 HIS A 3 6.256 6.723 0.826 1.00 0.00 C ATOM 33 NE2 HIS A 3 6.813 5.557 0.488 1.00 0.00 N ATOM 0 H HIS A 3 1.804 5.993 1.148 1.00 0.00 H new ATOM 0 HA HIS A 3 3.161 3.621 0.210 1.00 0.00 H new ATOM 0 HB2 HIS A 3 3.157 5.307 2.716 1.00 0.00 H new ATOM 0 HB3 HIS A 3 3.926 3.733 2.722 1.00 0.00 H new ATOM 0 HD2 HIS A 3 6.090 3.493 0.767 1.00 0.00 H new ATOM 0 HE1 HIS A 3 6.699 7.690 0.640 1.00 0.00 H new ATOM 0 HE2 HIS A 3 7.711 5.428 0.021 1.00 0.00 H new ATOM 41 N TRP A 4 0.700 3.443 2.388 1.00 0.00 N ATOM 42 CA TRP A 4 -0.230 2.526 3.038 1.00 0.00 C ATOM 43 C TRP A 4 -0.841 1.562 2.026 1.00 0.00 C ATOM 44 O TRP A 4 -0.950 0.364 2.285 1.00 0.00 O ATOM 45 CB TRP A 4 -1.336 3.308 3.748 1.00 0.00 C ATOM 46 CG TRP A 4 -1.880 2.604 4.955 1.00 0.00 C ATOM 47 CD1 TRP A 4 -1.628 2.906 6.262 1.00 0.00 C ATOM 48 CD2 TRP A 4 -2.766 1.480 4.965 1.00 0.00 C ATOM 49 NE1 TRP A 4 -2.305 2.037 7.084 1.00 0.00 N ATOM 50 CE2 TRP A 4 -3.010 1.153 6.312 1.00 0.00 C ATOM 51 CE3 TRP A 4 -3.378 0.718 3.965 1.00 0.00 C ATOM 52 CZ2 TRP A 4 -3.840 0.097 6.684 1.00 0.00 C ATOM 53 CZ3 TRP A 4 -4.200 -0.329 4.335 1.00 0.00 C ATOM 54 CH2 TRP A 4 -4.425 -0.632 5.685 1.00 0.00 C ATOM 0 H TRP A 4 0.489 4.431 2.532 1.00 0.00 H new ATOM 0 HA TRP A 4 0.326 1.946 3.775 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -0.948 4.281 4.048 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -2.149 3.492 3.046 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -0.991 3.709 6.600 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -2.285 2.049 8.104 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -3.211 0.944 2.922 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -4.015 -0.137 7.724 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -4.678 -0.924 3.571 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -5.073 -1.457 5.942 1.00 0.00 H new ATOM 65 N ALA A 5 -1.238 2.094 0.875 1.00 0.00 N ATOM 66 CA ALA A 5 -1.835 1.280 -0.176 1.00 0.00 C ATOM 67 C ALA A 5 -0.884 0.173 -0.622 1.00 0.00 C ATOM 68 O ALA A 5 -1.316 -0.866 -1.122 1.00 0.00 O ATOM 69 CB ALA A 5 -2.226 2.151 -1.360 1.00 0.00 C ATOM 0 H ALA A 5 -1.157 3.085 0.647 1.00 0.00 H new ATOM 0 HA ALA A 5 -2.732 0.811 0.228 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -2.671 1.530 -2.138 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -2.948 2.901 -1.037 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -1.340 2.647 -1.755 1.00 0.00 H new ATOM 75 N VAL A 6 0.412 0.405 -0.437 1.00 0.00 N ATOM 76 CA VAL A 6 1.425 -0.574 -0.821 1.00 0.00 C ATOM 77 C VAL A 6 1.479 -1.725 0.176 1.00 0.00 C ATOM 78 O VAL A 6 1.887 -2.836 -0.164 1.00 0.00 O ATOM 79 CB VAL A 6 2.818 0.073 -0.920 1.00 0.00 C ATOM 80 CG1 VAL A 6 3.844 -0.942 -1.401 1.00 0.00 C ATOM 81 CG2 VAL A 6 2.781 1.283 -1.840 1.00 0.00 C ATOM 0 H VAL A 6 0.785 1.260 -0.025 1.00 0.00 H new ATOM 0 HA VAL A 6 1.142 -0.959 -1.801 1.00 0.00 H new ATOM 0 HB VAL A 6 3.114 0.411 0.073 1.00 0.00 H new ATOM 0 HG11 VAL A 6 4.823 -0.467 -1.465 1.00 0.00 H new ATOM 0 HG12 VAL A 6 3.890 -1.774 -0.699 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.556 -1.313 -2.385 1.00 0.00 H new ATOM 0 HG21 VAL A 6 3.775 1.727 -1.897 1.00 0.00 H new ATOM 0 HG22 VAL A 6 2.464 0.973 -2.836 1.00 0.00 H new ATOM 0 HG23 VAL A 6 2.078 2.017 -1.447 1.00 0.00 H new ATOM 91 N GLY A 7 1.065 -1.455 1.410 1.00 0.00 N ATOM 92 CA GLY A 7 1.075 -2.478 2.438 1.00 0.00 C ATOM 93 C GLY A 7 0.259 -3.697 2.051 1.00 0.00 C ATOM 94 O GLY A 7 0.590 -4.821 2.429 1.00 0.00 O ATOM 0 H GLY A 7 0.722 -0.544 1.716 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.103 -2.781 2.635 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.682 -2.061 3.365 1.00 0.00 H new ATOM 98 N HIS A 8 -0.812 -3.473 1.296 1.00 0.00 N ATOM 99 CA HIS A 8 -1.680 -4.562 0.858 1.00 0.00 C ATOM 100 C HIS A 8 -1.105 -5.251 -0.375 1.00 0.00 C ATOM 101 O HIS A 8 -1.371 -6.429 -0.621 1.00 0.00 O ATOM 102 CB HIS A 8 -3.081 -4.034 0.557 1.00 0.00 C ATOM 103 CG HIS A 8 -3.967 -3.925 1.767 1.00 0.00 C ATOM 104 ND1 HIS A 8 -5.309 -3.596 1.678 1.00 0.00 N ATOM 105 CD2 HIS A 8 -3.670 -4.108 3.084 1.00 0.00 C ATOM 106 CE1 HIS A 8 -5.790 -3.586 2.913 1.00 0.00 C ATOM 107 NE2 HIS A 8 -4.837 -3.890 3.797 1.00 0.00 N ATOM 0 H HIS A 8 -1.100 -2.549 0.975 1.00 0.00 H new ATOM 0 HA HIS A 8 -1.742 -5.293 1.664 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -2.996 -3.052 0.092 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -3.557 -4.691 -0.171 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -2.707 -4.373 3.494 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -6.815 -3.362 3.170 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -4.948 -3.950 4.809 1.00 0.00 H new ATOM 115 N LEU A 9 -0.317 -4.512 -1.148 1.00 0.00 N ATOM 116 CA LEU A 9 0.295 -5.052 -2.356 1.00 0.00 C ATOM 117 C LEU A 9 1.499 -5.925 -2.014 1.00 0.00 C ATOM 118 O LEU A 9 1.606 -7.060 -2.478 1.00 0.00 O ATOM 119 CB LEU A 9 0.724 -3.916 -3.287 1.00 0.00 C ATOM 120 CG LEU A 9 -0.405 -3.171 -4.000 1.00 0.00 C ATOM 121 CD1 LEU A 9 0.099 -1.853 -4.566 1.00 0.00 C ATOM 122 CD2 LEU A 9 -1.000 -4.035 -5.103 1.00 0.00 C ATOM 0 H LEU A 9 -0.087 -3.536 -0.959 1.00 0.00 H new ATOM 0 HA LEU A 9 -0.447 -5.669 -2.863 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.299 -3.194 -2.706 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.396 -4.325 -4.042 1.00 0.00 H new ATOM 0 HG LEU A 9 -1.188 -2.954 -3.273 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -0.718 -1.337 -5.070 1.00 0.00 H new ATOM 0 HD12 LEU A 9 0.477 -1.230 -3.756 1.00 0.00 H new ATOM 0 HD13 LEU A 9 0.900 -2.046 -5.279 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -1.802 -3.489 -5.600 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -0.226 -4.283 -5.829 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -1.399 -4.953 -4.671 1.00 0.00 H new ATOM 134 N MET A 10 2.400 -5.389 -1.197 1.00 0.00 N ATOM 135 CA MET A 10 3.594 -6.121 -0.790 1.00 0.00 C ATOM 136 C MET A 10 3.346 -6.885 0.507 1.00 0.00 C ATOM 137 O MET A 10 3.576 -6.311 1.560 1.00 0.00 O ATOM 138 CB MET A 10 4.771 -5.160 -0.614 1.00 0.00 C ATOM 139 CG MET A 10 5.101 -4.366 -1.868 1.00 0.00 C ATOM 140 SD MET A 10 6.073 -5.314 -3.054 1.00 0.00 S ATOM 141 CE MET A 10 4.903 -5.472 -4.401 1.00 0.00 C ATOM 0 H MET A 10 2.326 -4.451 -0.804 1.00 0.00 H new ATOM 0 HA MET A 10 3.836 -6.839 -1.573 1.00 0.00 H new ATOM 0 HB2 MET A 10 4.545 -4.467 0.196 1.00 0.00 H new ATOM 0 HB3 MET A 10 5.651 -5.728 -0.311 1.00 0.00 H new ATOM 0 HG2 MET A 10 4.175 -4.040 -2.341 1.00 0.00 H new ATOM 0 HG3 MET A 10 5.651 -3.467 -1.590 1.00 0.00 H new ATOM 0 HE1 MET A 10 5.359 -6.037 -5.214 1.00 0.00 H new ATOM 0 HE2 MET A 10 4.013 -5.994 -4.050 1.00 0.00 H new ATOM 0 HE3 MET A 10 4.624 -4.481 -4.759 1.00 0.00 H new TER 151 MET A 10