USER MOD reduce.3.24.130724 H: found=0, std=0, add=82, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 82 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 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 1 HIS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -1.39! K(o=-1.4!,f=-0.17) USER MOD Single : A 11 SER OG : rot 180:sc= -0.242 USER MOD Single : A 12 ASN : amide:sc= 0 K(o=0,f=-0.65) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -6.333 -3.581 -0.984 1.00 3.20 N ATOM 2 CA HIS A 1 -7.601 -2.949 -0.558 1.00 2.79 C ATOM 3 C HIS A 1 -7.786 -1.608 -1.258 1.00 2.15 C ATOM 4 O HIS A 1 -8.819 -1.367 -1.883 1.00 2.66 O ATOM 5 CB HIS A 1 -7.626 -2.759 0.964 1.00 3.59 C ATOM 6 CG HIS A 1 -8.947 -2.281 1.497 1.00 4.44 C ATOM 7 ND1 HIS A 1 -9.928 -3.136 1.954 1.00 5.02 N ATOM 8 CD2 HIS A 1 -9.445 -1.031 1.646 1.00 5.19 C ATOM 9 CE1 HIS A 1 -10.968 -2.433 2.357 1.00 5.90 C ATOM 10 NE2 HIS A 1 -10.702 -1.155 2.181 1.00 6.01 N ATOM 0 H1 HIS A 1 -6.220 -4.494 -0.499 1.00 3.20 H new ATOM 0 H2 HIS A 1 -6.350 -3.735 -2.012 1.00 3.20 H new ATOM 0 H3 HIS A 1 -5.536 -2.959 -0.740 1.00 3.20 H new ATOM 0 HA HIS A 1 -8.423 -3.608 -0.838 1.00 2.79 H new ATOM 0 HB2 HIS A 1 -7.373 -3.705 1.442 1.00 3.59 H new ATOM 0 HB3 HIS A 1 -6.852 -2.044 1.244 1.00 3.59 H new ATOM 0 HD2 HIS A 1 -8.946 -0.108 1.391 1.00 5.19 H new ATOM 0 HE1 HIS A 1 -11.884 -2.837 2.763 1.00 5.90 H new ATOM 0 HE2 HIS A 1 -11.329 -0.383 2.406 1.00 6.01 H new ATOM 21 N GLU A 2 -6.789 -0.736 -1.146 1.00 1.36 N ATOM 22 CA GLU A 2 -6.841 0.569 -1.793 1.00 0.94 C ATOM 23 C GLU A 2 -5.468 1.241 -1.761 1.00 0.89 C ATOM 24 O GLU A 2 -4.671 1.084 -2.683 1.00 1.36 O ATOM 25 CB GLU A 2 -7.889 1.467 -1.127 1.00 0.96 C ATOM 26 CG GLU A 2 -8.146 2.761 -1.877 1.00 0.86 C ATOM 27 CD GLU A 2 -8.889 2.537 -3.179 1.00 1.36 C ATOM 28 OE1 GLU A 2 -8.258 2.082 -4.158 1.00 1.95 O ATOM 29 OE2 GLU A 2 -10.106 2.821 -3.234 1.00 1.39 O ATOM 0 H GLU A 2 -5.936 -0.910 -0.614 1.00 1.36 H new ATOM 0 HA GLU A 2 -7.130 0.418 -2.833 1.00 0.94 H new ATOM 0 HB2 GLU A 2 -8.825 0.915 -1.040 1.00 0.96 H new ATOM 0 HB3 GLU A 2 -7.562 1.703 -0.114 1.00 0.96 H new ATOM 0 HG2 GLU A 2 -8.723 3.436 -1.244 1.00 0.86 H new ATOM 0 HG3 GLU A 2 -7.195 3.252 -2.084 1.00 0.86 H new ATOM 36 N VAL A 3 -5.187 1.970 -0.686 1.00 0.45 N ATOM 37 CA VAL A 3 -3.905 2.635 -0.526 1.00 0.55 C ATOM 38 C VAL A 3 -3.551 2.800 0.969 1.00 0.37 C ATOM 39 O VAL A 3 -3.244 3.892 1.447 1.00 0.62 O ATOM 40 CB VAL A 3 -3.930 3.997 -1.262 1.00 0.90 C ATOM 41 CG1 VAL A 3 -4.929 4.963 -0.635 1.00 1.63 C ATOM 42 CG2 VAL A 3 -2.539 4.610 -1.345 1.00 1.79 C ATOM 0 H VAL A 3 -5.835 2.114 0.089 1.00 0.45 H new ATOM 0 HA VAL A 3 -3.124 2.018 -0.972 1.00 0.55 H new ATOM 0 HB VAL A 3 -4.266 3.805 -2.281 1.00 0.90 H new ATOM 0 HG11 VAL A 3 -4.915 5.906 -1.181 1.00 1.63 H new ATOM 0 HG12 VAL A 3 -5.929 4.532 -0.680 1.00 1.63 H new ATOM 0 HG13 VAL A 3 -4.658 5.142 0.405 1.00 1.63 H new ATOM 0 HG21 VAL A 3 -2.593 5.565 -1.868 1.00 1.79 H new ATOM 0 HG22 VAL A 3 -2.150 4.768 -0.339 1.00 1.79 H new ATOM 0 HG23 VAL A 3 -1.876 3.936 -1.888 1.00 1.79 H new ATOM 52 N PRO A 4 -3.550 1.689 1.729 1.00 0.21 N ATOM 53 CA PRO A 4 -3.358 1.715 3.175 1.00 0.40 C ATOM 54 C PRO A 4 -1.888 1.644 3.569 1.00 0.36 C ATOM 55 O PRO A 4 -1.552 1.507 4.747 1.00 0.45 O ATOM 56 CB PRO A 4 -4.101 0.455 3.646 1.00 0.61 C ATOM 57 CG PRO A 4 -4.415 -0.345 2.415 1.00 0.57 C ATOM 58 CD PRO A 4 -3.721 0.314 1.260 1.00 0.37 C ATOM 0 HA PRO A 4 -3.724 2.640 3.621 1.00 0.40 H new ATOM 0 HB2 PRO A 4 -3.486 -0.122 4.336 1.00 0.61 H new ATOM 0 HB3 PRO A 4 -5.014 0.720 4.179 1.00 0.61 H new ATOM 0 HG2 PRO A 4 -4.075 -1.374 2.530 1.00 0.57 H new ATOM 0 HG3 PRO A 4 -5.491 -0.381 2.246 1.00 0.57 H new ATOM 0 HD2 PRO A 4 -2.765 -0.160 1.038 1.00 0.37 H new ATOM 0 HD3 PRO A 4 -4.318 0.268 0.349 1.00 0.37 H new ATOM 66 N SER A 5 -1.020 1.740 2.562 1.00 0.31 N ATOM 67 CA SER A 5 0.425 1.631 2.746 1.00 0.35 C ATOM 68 C SER A 5 0.797 0.299 3.399 1.00 0.30 C ATOM 69 O SER A 5 1.804 0.189 4.093 1.00 0.54 O ATOM 70 CB SER A 5 0.947 2.806 3.579 1.00 0.49 C ATOM 71 OG SER A 5 0.564 4.043 2.999 1.00 1.41 O ATOM 0 H SER A 5 -1.301 1.896 1.594 1.00 0.31 H new ATOM 0 HA SER A 5 0.896 1.665 1.764 1.00 0.35 H new ATOM 0 HB2 SER A 5 0.557 2.739 4.595 1.00 0.49 H new ATOM 0 HB3 SER A 5 2.033 2.753 3.650 1.00 0.49 H new ATOM 0 HG SER A 5 0.905 4.781 3.547 1.00 1.41 H new ATOM 77 N GLY A 6 -0.018 -0.715 3.153 1.00 0.20 N ATOM 78 CA GLY A 6 0.214 -2.013 3.747 1.00 0.29 C ATOM 79 C GLY A 6 0.887 -2.977 2.790 1.00 0.34 C ATOM 80 O GLY A 6 2.113 -2.976 2.682 1.00 0.45 O ATOM 0 H GLY A 6 -0.839 -0.661 2.550 1.00 0.20 H new ATOM 0 HA2 GLY A 6 0.834 -1.897 4.636 1.00 0.29 H new ATOM 0 HA3 GLY A 6 -0.737 -2.435 4.074 1.00 0.29 H new ATOM 84 N PRO A 7 0.104 -3.813 2.077 1.00 0.39 N ATOM 85 CA PRO A 7 0.630 -4.796 1.108 1.00 0.54 C ATOM 86 C PRO A 7 1.234 -4.153 -0.146 1.00 0.68 C ATOM 87 O PRO A 7 0.826 -4.453 -1.271 1.00 1.75 O ATOM 88 CB PRO A 7 -0.596 -5.629 0.720 1.00 0.62 C ATOM 89 CG PRO A 7 -1.647 -5.301 1.726 1.00 0.66 C ATOM 90 CD PRO A 7 -1.362 -3.902 2.191 1.00 0.46 C ATOM 0 HA PRO A 7 1.442 -5.373 1.550 1.00 0.54 H new ATOM 0 HB2 PRO A 7 -0.931 -5.385 -0.288 1.00 0.62 H new ATOM 0 HB3 PRO A 7 -0.364 -6.694 0.730 1.00 0.62 H new ATOM 0 HG2 PRO A 7 -2.642 -5.369 1.286 1.00 0.66 H new ATOM 0 HG3 PRO A 7 -1.619 -6.002 2.561 1.00 0.66 H new ATOM 0 HD2 PRO A 7 -1.862 -3.159 1.569 1.00 0.46 H new ATOM 0 HD3 PRO A 7 -1.699 -3.739 3.215 1.00 0.46 H new ATOM 98 N ASN A 8 2.202 -3.276 0.072 1.00 0.49 N ATOM 99 CA ASN A 8 2.923 -2.583 -1.002 1.00 0.47 C ATOM 100 C ASN A 8 1.968 -1.918 -2.002 1.00 0.35 C ATOM 101 O ASN A 8 1.918 -2.290 -3.175 1.00 0.75 O ATOM 102 CB ASN A 8 3.876 -3.554 -1.717 1.00 0.83 C ATOM 103 CG ASN A 8 4.812 -2.863 -2.699 1.00 1.39 C ATOM 104 OD1 ASN A 8 4.505 -2.711 -3.880 1.00 1.97 O ATOM 105 ND2 ASN A 8 5.969 -2.449 -2.218 1.00 2.07 N ATOM 0 H ASN A 8 2.518 -3.018 1.007 1.00 0.49 H new ATOM 0 HA ASN A 8 3.510 -1.786 -0.544 1.00 0.47 H new ATOM 0 HB2 ASN A 8 4.469 -4.085 -0.972 1.00 0.83 H new ATOM 0 HB3 ASN A 8 3.289 -4.302 -2.250 1.00 0.83 H new ATOM 0 HD21 ASN A 8 6.640 -1.987 -2.831 1.00 2.07 H new ATOM 0 HD22 ASN A 8 6.192 -2.591 -1.233 1.00 2.07 H new ATOM 112 N PRO A 9 1.163 -0.946 -1.543 1.00 0.33 N ATOM 113 CA PRO A 9 0.353 -0.117 -2.421 1.00 0.33 C ATOM 114 C PRO A 9 1.148 1.089 -2.906 1.00 0.31 C ATOM 115 O PRO A 9 1.391 1.254 -4.099 1.00 0.44 O ATOM 116 CB PRO A 9 -0.814 0.328 -1.525 1.00 0.40 C ATOM 117 CG PRO A 9 -0.522 -0.221 -0.160 1.00 0.53 C ATOM 118 CD PRO A 9 0.932 -0.596 -0.148 1.00 0.75 C ATOM 0 HA PRO A 9 0.023 -0.644 -3.317 1.00 0.33 H new ATOM 0 HB2 PRO A 9 -0.893 1.415 -1.499 1.00 0.40 H new ATOM 0 HB3 PRO A 9 -1.763 -0.052 -1.903 1.00 0.40 H new ATOM 0 HG2 PRO A 9 -0.737 0.521 0.609 1.00 0.53 H new ATOM 0 HG3 PRO A 9 -1.147 -1.089 0.050 1.00 0.53 H new ATOM 0 HD2 PRO A 9 1.564 0.231 0.176 1.00 0.75 H new ATOM 0 HD3 PRO A 9 1.133 -1.432 0.522 1.00 0.75 H new ATOM 126 N ILE A 10 1.567 1.918 -1.958 1.00 0.34 N ATOM 127 CA ILE A 10 2.401 3.067 -2.261 1.00 0.50 C ATOM 128 C ILE A 10 3.760 2.931 -1.570 1.00 0.58 C ATOM 129 O ILE A 10 4.750 3.540 -1.981 1.00 1.16 O ATOM 130 CB ILE A 10 1.704 4.379 -1.827 1.00 0.69 C ATOM 131 CG1 ILE A 10 2.520 5.599 -2.264 1.00 1.46 C ATOM 132 CG2 ILE A 10 1.472 4.394 -0.321 1.00 1.47 C ATOM 133 CD1 ILE A 10 1.853 6.921 -1.953 1.00 1.75 C ATOM 0 H ILE A 10 1.340 1.812 -0.969 1.00 0.34 H new ATOM 0 HA ILE A 10 2.558 3.104 -3.339 1.00 0.50 H new ATOM 0 HB ILE A 10 0.733 4.427 -2.321 1.00 0.69 H new ATOM 0 HG12 ILE A 10 3.493 5.569 -1.773 1.00 1.46 H new ATOM 0 HG13 ILE A 10 2.702 5.538 -3.337 1.00 1.46 H new ATOM 0 HG21 ILE A 10 0.981 5.325 -0.038 1.00 1.47 H new ATOM 0 HG22 ILE A 10 0.840 3.551 -0.042 1.00 1.47 H new ATOM 0 HG23 ILE A 10 2.429 4.317 0.195 1.00 1.47 H new ATOM 0 HD11 ILE A 10 2.490 7.738 -2.291 1.00 1.75 H new ATOM 0 HD12 ILE A 10 0.892 6.973 -2.466 1.00 1.75 H new ATOM 0 HD13 ILE A 10 1.696 7.005 -0.878 1.00 1.75 H new ATOM 145 N SER A 11 3.799 2.114 -0.522 1.00 0.54 N ATOM 146 CA SER A 11 5.020 1.880 0.239 1.00 0.74 C ATOM 147 C SER A 11 4.916 0.558 0.997 1.00 0.91 C ATOM 148 O SER A 11 3.818 0.155 1.388 1.00 1.56 O ATOM 149 CB SER A 11 5.251 3.020 1.239 1.00 1.26 C ATOM 150 OG SER A 11 5.260 4.283 0.593 1.00 2.26 O ATOM 0 H SER A 11 2.989 1.598 -0.178 1.00 0.54 H new ATOM 0 HA SER A 11 5.858 1.838 -0.456 1.00 0.74 H new ATOM 0 HB2 SER A 11 4.469 3.004 1.998 1.00 1.26 H new ATOM 0 HB3 SER A 11 6.199 2.867 1.755 1.00 1.26 H new ATOM 0 HG SER A 11 5.408 4.989 1.257 1.00 2.26 H new ATOM 156 N ASN A 12 6.046 -0.115 1.182 1.00 1.13 N ATOM 157 CA ASN A 12 6.113 -1.306 2.027 1.00 1.54 C ATOM 158 C ASN A 12 7.562 -1.694 2.273 1.00 2.23 C ATOM 159 O ASN A 12 8.149 -1.203 3.259 1.00 2.89 O ATOM 160 CB ASN A 12 5.360 -2.493 1.415 1.00 1.64 C ATOM 161 CG ASN A 12 5.337 -3.693 2.344 1.00 2.54 C ATOM 162 OD1 ASN A 12 5.304 -3.547 3.567 1.00 3.25 O ATOM 163 ND2 ASN A 12 5.366 -4.888 1.777 1.00 3.14 N ATOM 164 OXT ASN A 12 8.117 -2.471 1.472 1.00 2.65 O ATOM 0 H ASN A 12 6.935 0.145 0.756 1.00 1.13 H new ATOM 0 HA ASN A 12 5.630 -1.057 2.972 1.00 1.54 H new ATOM 0 HB2 ASN A 12 4.338 -2.194 1.184 1.00 1.64 H new ATOM 0 HB3 ASN A 12 5.830 -2.773 0.472 1.00 1.64 H new ATOM 0 HD21 ASN A 12 5.361 -5.728 2.356 1.00 3.14 H new ATOM 0 HD22 ASN A 12 5.393 -4.970 0.761 1.00 3.14 H new TER 171 ASN A 12