USER MOD reduce.3.24.130724 H: found=0, std=0, add=83, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 83 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 3 SER OG : rot 180:sc= 0.184 USER MOD Single : A 8 HIS : no HD1:sc= -3.16! C(o=-3.2!,f=-9!) USER MOD Single : A 9 GLN : amide:sc= 0.00268! C(o=0.0027!,f=-11!) USER MOD ----------------------------------------------------------------- ATOM 14 N ARG A 2 6.953 -2.057 5.508 1.00 0.00 N ATOM 15 CA ARG A 2 5.627 -2.366 4.980 1.00 0.00 C ATOM 16 C ARG A 2 4.904 -1.088 4.589 1.00 0.00 C ATOM 17 O ARG A 2 4.202 -1.036 3.580 1.00 0.00 O ATOM 18 CB ARG A 2 4.798 -3.096 6.043 1.00 0.00 C ATOM 19 CG ARG A 2 5.654 -4.154 6.750 1.00 0.00 C ATOM 20 CD ARG A 2 5.432 -4.063 8.263 1.00 0.00 C ATOM 21 NE ARG A 2 4.000 -4.096 8.558 1.00 0.00 N ATOM 22 CZ ARG A 2 3.512 -3.612 9.699 1.00 0.00 C ATOM 23 NH1 ARG A 2 2.231 -3.654 9.924 1.00 0.00 N1+ ATOM 24 NH2 ARG A 2 4.316 -3.092 10.592 1.00 0.00 N ATOM 0 HA ARG A 2 5.747 -3.001 4.102 1.00 0.00 H new ATOM 0 HB2 ARG A 2 4.417 -2.380 6.771 1.00 0.00 H new ATOM 0 HB3 ARG A 2 3.933 -3.569 5.578 1.00 0.00 H new ATOM 0 HG2 ARG A 2 5.390 -5.149 6.392 1.00 0.00 H new ATOM 0 HG3 ARG A 2 6.708 -4.000 6.516 1.00 0.00 H new ATOM 0 HD2 ARG A 2 5.935 -4.891 8.764 1.00 0.00 H new ATOM 0 HD3 ARG A 2 5.871 -3.143 8.649 1.00 0.00 H new ATOM 0 HE ARG A 2 3.360 -4.499 7.874 1.00 0.00 H new ATOM 0 HH11 ARG A 2 1.604 -4.057 9.228 1.00 0.00 H new ATOM 0 HH12 ARG A 2 1.854 -3.284 10.797 1.00 0.00 H new ATOM 0 HH21 ARG A 2 5.320 -3.056 10.415 1.00 0.00 H new ATOM 0 HH22 ARG A 2 3.938 -2.722 11.464 1.00 0.00 H new ATOM 38 N SER A 3 5.104 -0.064 5.398 1.00 0.00 N ATOM 39 CA SER A 3 4.485 1.236 5.163 1.00 0.00 C ATOM 40 C SER A 3 4.791 1.763 3.760 1.00 0.00 C ATOM 41 O SER A 3 4.051 2.590 3.233 1.00 0.00 O ATOM 42 CB SER A 3 4.972 2.245 6.201 1.00 0.00 C ATOM 43 OG SER A 3 5.724 1.569 7.209 1.00 0.00 O ATOM 0 H SER A 3 5.693 -0.104 6.230 1.00 0.00 H new ATOM 0 HA SER A 3 3.406 1.106 5.250 1.00 0.00 H new ATOM 0 HB2 SER A 3 5.588 3.006 5.722 1.00 0.00 H new ATOM 0 HB3 SER A 3 4.122 2.759 6.650 1.00 0.00 H new ATOM 0 HG SER A 3 6.037 2.218 7.873 1.00 0.00 H new ATOM 49 N GLU A 4 5.894 1.320 3.166 1.00 0.00 N ATOM 50 CA GLU A 4 6.259 1.803 1.842 1.00 0.00 C ATOM 51 C GLU A 4 5.483 1.080 0.748 1.00 0.00 C ATOM 52 O GLU A 4 4.779 1.704 -0.045 1.00 0.00 O ATOM 53 CB GLU A 4 7.756 1.605 1.614 1.00 0.00 C ATOM 54 CG GLU A 4 8.545 2.674 2.374 1.00 0.00 C ATOM 55 CD GLU A 4 8.137 4.061 1.901 1.00 0.00 C ATOM 56 OE1 GLU A 4 8.112 4.280 0.701 1.00 0.00 O ATOM 57 OE2 GLU A 4 7.850 4.888 2.743 1.00 0.00 O1- ATOM 0 H GLU A 4 6.538 0.641 3.571 1.00 0.00 H new ATOM 0 HA GLU A 4 6.010 2.863 1.794 1.00 0.00 H new ATOM 0 HB2 GLU A 4 8.056 0.612 1.950 1.00 0.00 H new ATOM 0 HB3 GLU A 4 7.981 1.663 0.549 1.00 0.00 H new ATOM 0 HG2 GLU A 4 8.363 2.579 3.445 1.00 0.00 H new ATOM 0 HG3 GLU A 4 9.614 2.528 2.218 1.00 0.00 H new ATOM 64 N LEU A 5 5.634 -0.233 0.695 1.00 0.00 N ATOM 65 CA LEU A 5 4.974 -1.027 -0.333 1.00 0.00 C ATOM 66 C LEU A 5 3.469 -0.781 -0.363 1.00 0.00 C ATOM 67 O LEU A 5 2.898 -0.582 -1.434 1.00 0.00 O ATOM 68 CB LEU A 5 5.242 -2.512 -0.099 1.00 0.00 C ATOM 69 CG LEU A 5 6.707 -2.720 0.310 1.00 0.00 C ATOM 70 CD1 LEU A 5 6.807 -2.827 1.833 1.00 0.00 C ATOM 71 CD2 LEU A 5 7.240 -4.006 -0.318 1.00 0.00 C ATOM 0 H LEU A 5 6.204 -0.771 1.347 1.00 0.00 H new ATOM 0 HA LEU A 5 5.385 -0.722 -1.295 1.00 0.00 H new ATOM 0 HB2 LEU A 5 4.580 -2.892 0.680 1.00 0.00 H new ATOM 0 HB3 LEU A 5 5.025 -3.077 -1.005 1.00 0.00 H new ATOM 0 HG LEU A 5 7.297 -1.872 -0.037 1.00 0.00 H new ATOM 0 HD11 LEU A 5 7.848 -2.975 2.120 1.00 0.00 H new ATOM 0 HD12 LEU A 5 6.432 -1.910 2.288 1.00 0.00 H new ATOM 0 HD13 LEU A 5 6.212 -3.673 2.178 1.00 0.00 H new ATOM 0 HD21 LEU A 5 8.280 -4.150 -0.025 1.00 0.00 H new ATOM 0 HD22 LEU A 5 6.646 -4.852 0.026 1.00 0.00 H new ATOM 0 HD23 LEU A 5 7.175 -3.935 -1.404 1.00 0.00 H new ATOM 83 N ILE A 6 2.821 -0.793 0.793 1.00 0.00 N ATOM 84 CA ILE A 6 1.381 -0.569 0.825 1.00 0.00 C ATOM 85 C ILE A 6 1.037 0.774 0.178 1.00 0.00 C ATOM 86 O ILE A 6 0.075 0.881 -0.587 1.00 0.00 O ATOM 87 CB ILE A 6 0.852 -0.619 2.267 1.00 0.00 C ATOM 88 CG1 ILE A 6 1.508 0.486 3.104 1.00 0.00 C ATOM 89 CG2 ILE A 6 1.173 -1.984 2.883 1.00 0.00 C ATOM 90 CD1 ILE A 6 1.228 0.240 4.591 1.00 0.00 C ATOM 0 H ILE A 6 3.256 -0.951 1.702 1.00 0.00 H new ATOM 0 HA ILE A 6 0.899 -1.365 0.257 1.00 0.00 H new ATOM 0 HB ILE A 6 -0.227 -0.467 2.256 1.00 0.00 H new ATOM 0 HG12 ILE A 6 2.583 0.503 2.924 1.00 0.00 H new ATOM 0 HG13 ILE A 6 1.120 1.460 2.807 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.798 -2.019 3.906 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.698 -2.769 2.295 1.00 0.00 H new ATOM 0 HG23 ILE A 6 2.252 -2.137 2.887 1.00 0.00 H new ATOM 0 HD11 ILE A 6 1.695 1.026 5.184 1.00 0.00 H new ATOM 0 HD12 ILE A 6 0.152 0.245 4.764 1.00 0.00 H new ATOM 0 HD13 ILE A 6 1.638 -0.727 4.883 1.00 0.00 H new ATOM 102 N VAL A 7 1.824 1.796 0.494 1.00 0.00 N ATOM 103 CA VAL A 7 1.597 3.126 -0.058 1.00 0.00 C ATOM 104 C VAL A 7 1.934 3.175 -1.546 1.00 0.00 C ATOM 105 O VAL A 7 1.240 3.828 -2.325 1.00 0.00 O ATOM 106 CB VAL A 7 2.433 4.161 0.708 1.00 0.00 C ATOM 107 CG1 VAL A 7 2.348 5.529 0.017 1.00 0.00 C ATOM 108 CG2 VAL A 7 1.900 4.287 2.139 1.00 0.00 C ATOM 0 H VAL A 7 2.621 1.730 1.127 1.00 0.00 H new ATOM 0 HA VAL A 7 0.539 3.363 0.054 1.00 0.00 H new ATOM 0 HB VAL A 7 3.472 3.833 0.725 1.00 0.00 H new ATOM 0 HG11 VAL A 7 2.945 6.254 0.570 1.00 0.00 H new ATOM 0 HG12 VAL A 7 2.729 5.447 -1.001 1.00 0.00 H new ATOM 0 HG13 VAL A 7 1.310 5.859 -0.010 1.00 0.00 H new ATOM 0 HG21 VAL A 7 2.492 5.022 2.685 1.00 0.00 H new ATOM 0 HG22 VAL A 7 0.859 4.608 2.112 1.00 0.00 H new ATOM 0 HG23 VAL A 7 1.969 3.321 2.639 1.00 0.00 H new ATOM 118 N HIS A 8 3.007 2.499 -1.936 1.00 0.00 N ATOM 119 CA HIS A 8 3.432 2.498 -3.340 1.00 0.00 C ATOM 120 C HIS A 8 2.293 2.047 -4.251 1.00 0.00 C ATOM 121 O HIS A 8 1.943 2.736 -5.207 1.00 0.00 O ATOM 122 CB HIS A 8 4.633 1.564 -3.540 1.00 0.00 C ATOM 123 CG HIS A 8 5.817 2.060 -2.745 1.00 0.00 C ATOM 124 ND1 HIS A 8 7.039 1.407 -2.763 1.00 0.00 N ATOM 125 CD2 HIS A 8 5.976 3.129 -1.892 1.00 0.00 C ATOM 126 CE1 HIS A 8 7.872 2.078 -1.941 1.00 0.00 C ATOM 127 NE2 HIS A 8 7.273 3.135 -1.384 1.00 0.00 N ATOM 0 H HIS A 8 3.597 1.948 -1.312 1.00 0.00 H new ATOM 0 HA HIS A 8 3.718 3.517 -3.600 1.00 0.00 H new ATOM 0 HB2 HIS A 8 4.373 0.553 -3.226 1.00 0.00 H new ATOM 0 HB3 HIS A 8 4.891 1.513 -4.598 1.00 0.00 H new ATOM 0 HD2 HIS A 8 5.211 3.853 -1.653 1.00 0.00 H new ATOM 0 HE1 HIS A 8 8.898 1.796 -1.756 1.00 0.00 H new ATOM 0 HE2 HIS A 8 7.678 3.803 -0.728 1.00 0.00 H new ATOM 135 N GLN A 9 1.711 0.894 -3.950 1.00 0.00 N ATOM 136 CA GLN A 9 0.610 0.375 -4.763 1.00 0.00 C ATOM 137 C GLN A 9 -0.566 1.345 -4.729 1.00 0.00 C ATOM 138 O GLN A 9 -1.378 1.390 -5.655 1.00 0.00 O ATOM 139 CB GLN A 9 0.152 -1.010 -4.268 1.00 0.00 C ATOM 140 CG GLN A 9 0.874 -1.376 -2.970 1.00 0.00 C ATOM 141 CD GLN A 9 0.288 -2.656 -2.396 1.00 0.00 C ATOM 142 OE1 GLN A 9 -0.658 -2.610 -1.606 1.00 0.00 O ATOM 143 NE2 GLN A 9 0.791 -3.803 -2.746 1.00 0.00 N ATOM 0 H GLN A 9 1.975 0.304 -3.161 1.00 0.00 H new ATOM 0 HA GLN A 9 0.970 0.271 -5.786 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -0.926 -1.007 -4.104 1.00 0.00 H new ATOM 0 HB3 GLN A 9 0.356 -1.762 -5.030 1.00 0.00 H new ATOM 0 HG2 GLN A 9 1.939 -1.507 -3.160 1.00 0.00 H new ATOM 0 HG3 GLN A 9 0.776 -0.565 -2.248 1.00 0.00 H new ATOM 0 HE21 GLN A 9 1.573 -3.839 -3.400 1.00 0.00 H new ATOM 0 HE22 GLN A 9 0.403 -4.667 -2.367 1.00 0.00 H new ATOM 152 N ARG A 10 -0.646 2.117 -3.656 1.00 0.00 N ATOM 153 CA ARG A 10 -1.723 3.085 -3.503 1.00 0.00 C ATOM 154 C ARG A 10 -1.521 4.259 -4.455 1.00 0.00 C ATOM 155 O ARG A 10 -2.369 5.149 -4.535 1.00 0.00 O ATOM 156 CB ARG A 10 -1.778 3.587 -2.058 1.00 0.00 C ATOM 157 CG ARG A 10 -3.154 3.271 -1.455 1.00 0.00 C ATOM 158 CD ARG A 10 -3.166 1.831 -0.934 1.00 0.00 C ATOM 159 NE ARG A 10 -3.434 0.892 -2.024 1.00 0.00 N ATOM 160 CZ ARG A 10 -2.867 -0.313 -2.063 1.00 0.00 C ATOM 161 NH1 ARG A 10 -3.162 -1.133 -3.032 1.00 0.00 N1+ ATOM 162 NH2 ARG A 10 -2.019 -0.675 -1.136 1.00 0.00 N ATOM 0 H ARG A 10 0.018 2.093 -2.882 1.00 0.00 H new ATOM 0 HA ARG A 10 -2.667 2.596 -3.745 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -0.994 3.113 -1.468 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -1.595 4.661 -2.028 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.375 3.964 -0.643 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.931 3.403 -2.207 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -2.206 1.597 -0.473 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -3.926 1.725 -0.160 1.00 0.00 H new ATOM 0 HE ARG A 10 -4.070 1.167 -2.772 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -3.824 -0.851 -3.755 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -2.731 -2.057 -3.067 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -1.788 -0.033 -0.377 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -1.588 -1.599 -1.171 1.00 0.00 H new