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 93:sc= 0.163 USER MOD Single : A 8 HIS : no HD1:sc= -1.29! K(o=-1.3!,f=-0.33) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=-0.024) USER MOD ----------------------------------------------------------------- ATOM 14 N ARG A 2 6.454 -2.147 5.402 1.00 0.00 N ATOM 15 CA ARG A 2 5.390 -2.450 4.448 1.00 0.00 C ATOM 16 C ARG A 2 4.752 -1.161 3.942 1.00 0.00 C ATOM 17 O ARG A 2 4.264 -1.087 2.814 1.00 0.00 O ATOM 18 CB ARG A 2 4.317 -3.320 5.116 1.00 0.00 C ATOM 19 CG ARG A 2 4.973 -4.517 5.813 1.00 0.00 C ATOM 20 CD ARG A 2 5.039 -4.263 7.326 1.00 0.00 C ATOM 21 NE ARG A 2 6.317 -4.725 7.860 1.00 0.00 N ATOM 22 CZ ARG A 2 6.578 -4.693 9.168 1.00 0.00 C ATOM 23 NH1 ARG A 2 7.729 -5.113 9.610 1.00 0.00 N1+ ATOM 24 NH2 ARG A 2 5.674 -4.253 10.003 1.00 0.00 N ATOM 0 HA ARG A 2 5.823 -2.991 3.606 1.00 0.00 H new ATOM 0 HB2 ARG A 2 3.757 -2.729 5.840 1.00 0.00 H new ATOM 0 HB3 ARG A 2 3.604 -3.669 4.370 1.00 0.00 H new ATOM 0 HG2 ARG A 2 4.404 -5.424 5.611 1.00 0.00 H new ATOM 0 HG3 ARG A 2 5.976 -4.676 5.417 1.00 0.00 H new ATOM 0 HD2 ARG A 2 4.915 -3.199 7.529 1.00 0.00 H new ATOM 0 HD3 ARG A 2 4.220 -4.781 7.825 1.00 0.00 H new ATOM 0 HE ARG A 2 7.026 -5.080 7.219 1.00 0.00 H new ATOM 0 HH11 ARG A 2 8.428 -5.465 8.957 1.00 0.00 H new ATOM 0 HH12 ARG A 2 7.931 -5.089 10.610 1.00 0.00 H new ATOM 0 HH21 ARG A 2 4.770 -3.934 9.655 1.00 0.00 H new ATOM 0 HH22 ARG A 2 5.873 -4.228 11.003 1.00 0.00 H new ATOM 38 N SER A 3 4.755 -0.158 4.806 1.00 0.00 N ATOM 39 CA SER A 3 4.161 1.137 4.494 1.00 0.00 C ATOM 40 C SER A 3 4.623 1.683 3.148 1.00 0.00 C ATOM 41 O SER A 3 3.816 2.227 2.397 1.00 0.00 O ATOM 42 CB SER A 3 4.517 2.137 5.590 1.00 0.00 C ATOM 43 OG SER A 3 4.808 1.429 6.791 1.00 0.00 O ATOM 0 H SER A 3 5.166 -0.215 5.738 1.00 0.00 H new ATOM 0 HA SER A 3 3.082 0.993 4.438 1.00 0.00 H new ATOM 0 HB2 SER A 3 5.377 2.735 5.288 1.00 0.00 H new ATOM 0 HB3 SER A 3 3.689 2.828 5.752 1.00 0.00 H new ATOM 0 HG SER A 3 5.771 1.258 6.845 1.00 0.00 H new ATOM 49 N GLU A 4 5.903 1.547 2.838 1.00 0.00 N ATOM 50 CA GLU A 4 6.411 2.052 1.576 1.00 0.00 C ATOM 51 C GLU A 4 5.727 1.336 0.423 1.00 0.00 C ATOM 52 O GLU A 4 5.088 1.957 -0.426 1.00 0.00 O ATOM 53 CB GLU A 4 7.919 1.841 1.510 1.00 0.00 C ATOM 54 CG GLU A 4 8.572 2.449 2.760 1.00 0.00 C ATOM 55 CD GLU A 4 8.674 1.406 3.863 1.00 0.00 C ATOM 56 OE1 GLU A 4 7.769 1.338 4.678 1.00 0.00 O ATOM 57 OE2 GLU A 4 9.656 0.690 3.881 1.00 0.00 O1- ATOM 0 H GLU A 4 6.598 1.098 3.434 1.00 0.00 H new ATOM 0 HA GLU A 4 6.200 3.119 1.501 1.00 0.00 H new ATOM 0 HB2 GLU A 4 8.146 0.777 1.448 1.00 0.00 H new ATOM 0 HB3 GLU A 4 8.324 2.306 0.611 1.00 0.00 H new ATOM 0 HG2 GLU A 4 9.565 2.826 2.513 1.00 0.00 H new ATOM 0 HG3 GLU A 4 7.986 3.300 3.108 1.00 0.00 H new ATOM 64 N LEU A 5 5.845 0.022 0.418 1.00 0.00 N ATOM 65 CA LEU A 5 5.225 -0.788 -0.615 1.00 0.00 C ATOM 66 C LEU A 5 3.723 -0.547 -0.628 1.00 0.00 C ATOM 67 O LEU A 5 3.120 -0.368 -1.688 1.00 0.00 O ATOM 68 CB LEU A 5 5.524 -2.262 -0.351 1.00 0.00 C ATOM 69 CG LEU A 5 7.020 -2.423 -0.046 1.00 0.00 C ATOM 70 CD1 LEU A 5 7.280 -2.185 1.444 1.00 0.00 C ATOM 71 CD2 LEU A 5 7.471 -3.832 -0.419 1.00 0.00 C ATOM 0 H LEU A 5 6.365 -0.508 1.118 1.00 0.00 H new ATOM 0 HA LEU A 5 5.630 -0.511 -1.588 1.00 0.00 H new ATOM 0 HB2 LEU A 5 4.928 -2.622 0.488 1.00 0.00 H new ATOM 0 HB3 LEU A 5 5.250 -2.863 -1.218 1.00 0.00 H new ATOM 0 HG LEU A 5 7.581 -1.693 -0.630 1.00 0.00 H new ATOM 0 HD11 LEU A 5 8.344 -2.301 1.651 1.00 0.00 H new ATOM 0 HD12 LEU A 5 6.967 -1.176 1.711 1.00 0.00 H new ATOM 0 HD13 LEU A 5 6.715 -2.908 2.032 1.00 0.00 H new ATOM 0 HD21 LEU A 5 8.533 -3.944 -0.202 1.00 0.00 H new ATOM 0 HD22 LEU A 5 6.904 -4.561 0.160 1.00 0.00 H new ATOM 0 HD23 LEU A 5 7.299 -4.000 -1.482 1.00 0.00 H new ATOM 83 N ILE A 6 3.123 -0.520 0.557 1.00 0.00 N ATOM 84 CA ILE A 6 1.696 -0.274 0.656 1.00 0.00 C ATOM 85 C ILE A 6 1.376 1.095 0.067 1.00 0.00 C ATOM 86 O ILE A 6 0.460 1.231 -0.743 1.00 0.00 O ATOM 87 CB ILE A 6 1.256 -0.341 2.124 1.00 0.00 C ATOM 88 CG1 ILE A 6 1.302 -1.798 2.594 1.00 0.00 C ATOM 89 CG2 ILE A 6 -0.176 0.192 2.275 1.00 0.00 C ATOM 90 CD1 ILE A 6 0.787 -1.898 4.033 1.00 0.00 C ATOM 0 H ILE A 6 3.597 -0.664 1.448 1.00 0.00 H new ATOM 0 HA ILE A 6 1.154 -1.037 0.097 1.00 0.00 H new ATOM 0 HB ILE A 6 1.928 0.271 2.726 1.00 0.00 H new ATOM 0 HG12 ILE A 6 0.695 -2.421 1.937 1.00 0.00 H new ATOM 0 HG13 ILE A 6 2.323 -2.176 2.537 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -0.476 0.139 3.322 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -0.216 1.228 1.938 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -0.854 -0.412 1.672 1.00 0.00 H new ATOM 0 HD11 ILE A 6 0.822 -2.937 4.361 1.00 0.00 H new ATOM 0 HD12 ILE A 6 1.413 -1.290 4.686 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -0.241 -1.539 4.077 1.00 0.00 H new ATOM 102 N VAL A 7 2.154 2.106 0.451 1.00 0.00 N ATOM 103 CA VAL A 7 1.942 3.448 -0.075 1.00 0.00 C ATOM 104 C VAL A 7 2.198 3.450 -1.574 1.00 0.00 C ATOM 105 O VAL A 7 1.496 4.117 -2.341 1.00 0.00 O ATOM 106 CB VAL A 7 2.871 4.452 0.629 1.00 0.00 C ATOM 107 CG1 VAL A 7 2.777 5.822 -0.052 1.00 0.00 C ATOM 108 CG2 VAL A 7 2.459 4.599 2.100 1.00 0.00 C ATOM 0 H VAL A 7 2.924 2.022 1.114 1.00 0.00 H new ATOM 0 HA VAL A 7 0.911 3.748 0.113 1.00 0.00 H new ATOM 0 HB VAL A 7 3.895 4.083 0.567 1.00 0.00 H new ATOM 0 HG11 VAL A 7 3.438 6.526 0.454 1.00 0.00 H new ATOM 0 HG12 VAL A 7 3.075 5.730 -1.096 1.00 0.00 H new ATOM 0 HG13 VAL A 7 1.751 6.185 0.002 1.00 0.00 H new ATOM 0 HG21 VAL A 7 3.120 5.311 2.594 1.00 0.00 H new ATOM 0 HG22 VAL A 7 1.432 4.959 2.156 1.00 0.00 H new ATOM 0 HG23 VAL A 7 2.532 3.632 2.597 1.00 0.00 H new ATOM 118 N HIS A 8 3.195 2.687 -1.985 1.00 0.00 N ATOM 119 CA HIS A 8 3.537 2.590 -3.393 1.00 0.00 C ATOM 120 C HIS A 8 2.374 1.973 -4.163 1.00 0.00 C ATOM 121 O HIS A 8 1.992 2.466 -5.224 1.00 0.00 O ATOM 122 CB HIS A 8 4.808 1.739 -3.570 1.00 0.00 C ATOM 123 CG HIS A 8 4.777 1.005 -4.885 1.00 0.00 C ATOM 124 ND1 HIS A 8 5.053 -0.348 -4.978 1.00 0.00 N ATOM 125 CD2 HIS A 8 4.513 1.423 -6.165 1.00 0.00 C ATOM 126 CE1 HIS A 8 4.949 -0.697 -6.273 1.00 0.00 C ATOM 127 NE2 HIS A 8 4.622 0.347 -7.040 1.00 0.00 N ATOM 0 H HIS A 8 3.781 2.127 -1.366 1.00 0.00 H new ATOM 0 HA HIS A 8 3.731 3.588 -3.785 1.00 0.00 H new ATOM 0 HB2 HIS A 8 5.689 2.379 -3.525 1.00 0.00 H new ATOM 0 HB3 HIS A 8 4.891 1.025 -2.751 1.00 0.00 H new ATOM 0 HD2 HIS A 8 4.259 2.433 -6.450 1.00 0.00 H new ATOM 0 HE1 HIS A 8 5.110 -1.697 -6.647 1.00 0.00 H new ATOM 0 HE2 HIS A 8 4.482 0.354 -8.050 1.00 0.00 H new ATOM 135 N GLN A 9 1.814 0.903 -3.616 1.00 0.00 N ATOM 136 CA GLN A 9 0.692 0.228 -4.254 1.00 0.00 C ATOM 137 C GLN A 9 -0.570 1.048 -4.102 1.00 0.00 C ATOM 138 O GLN A 9 -1.383 1.145 -5.022 1.00 0.00 O ATOM 139 CB GLN A 9 0.489 -1.152 -3.618 1.00 0.00 C ATOM 140 CG GLN A 9 1.757 -1.991 -3.803 1.00 0.00 C ATOM 141 CD GLN A 9 1.472 -3.166 -4.729 1.00 0.00 C ATOM 142 OE1 GLN A 9 1.003 -2.967 -5.852 1.00 0.00 O ATOM 143 NE2 GLN A 9 1.723 -4.381 -4.333 1.00 0.00 N ATOM 0 H GLN A 9 2.116 0.485 -2.736 1.00 0.00 H new ATOM 0 HA GLN A 9 0.911 0.111 -5.315 1.00 0.00 H new ATOM 0 HB2 GLN A 9 0.262 -1.046 -2.557 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -0.362 -1.654 -4.077 1.00 0.00 H new ATOM 0 HG2 GLN A 9 2.554 -1.374 -4.219 1.00 0.00 H new ATOM 0 HG3 GLN A 9 2.107 -2.355 -2.837 1.00 0.00 H new ATOM 0 HE21 GLN A 9 2.111 -4.545 -3.404 1.00 0.00 H new ATOM 0 HE22 GLN A 9 1.532 -5.169 -4.952 1.00 0.00 H new ATOM 152 N ARG A 10 -0.724 1.635 -2.931 1.00 0.00 N ATOM 153 CA ARG A 10 -1.887 2.451 -2.639 1.00 0.00 C ATOM 154 C ARG A 10 -1.838 3.753 -3.430 1.00 0.00 C ATOM 155 O ARG A 10 -2.827 4.146 -4.050 1.00 0.00 O ATOM 156 CB ARG A 10 -1.916 2.761 -1.147 1.00 0.00 C ATOM 157 CG ARG A 10 -2.323 1.510 -0.360 1.00 0.00 C ATOM 158 CD ARG A 10 -3.833 1.291 -0.483 1.00 0.00 C ATOM 159 NE ARG A 10 -4.566 2.443 0.038 1.00 0.00 N ATOM 160 CZ ARG A 10 -5.885 2.390 0.233 1.00 0.00 C ATOM 161 NH1 ARG A 10 -6.517 3.429 0.705 1.00 0.00 N1+ ATOM 162 NH2 ARG A 10 -6.543 1.295 -0.042 1.00 0.00 N ATOM 0 H ARG A 10 -0.056 1.562 -2.164 1.00 0.00 H new ATOM 0 HA ARG A 10 -2.786 1.905 -2.924 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -0.935 3.104 -0.819 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.619 3.570 -0.949 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -1.788 0.640 -0.740 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -2.046 1.622 0.688 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -4.098 1.127 -1.528 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -4.121 0.393 0.063 1.00 0.00 H new ATOM 0 HE ARG A 10 -4.061 3.302 0.256 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -6.003 4.282 0.925 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -7.525 3.388 0.854 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -6.048 0.481 -0.406 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -7.551 1.255 0.107 1.00 0.00 H new