USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 96 hydrogens (2 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 SER N :NH3+ -113:sc= 0.579 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.222 USER MOD Single : A 8 HIS : no HD1:sc= -0.0379 X(o=-0.038,f=-0.0034) USER MOD Single : A 9 GLN :FLIP amide:sc= -0.965 F(o=-2.4!,f=-0.96) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -0.064 0.041 3.476 1.00 0.00 N ATOM 2 CA SER A 1 1.322 0.556 3.568 1.00 0.00 C ATOM 3 C SER A 1 2.170 -0.059 2.455 1.00 0.00 C ATOM 4 O SER A 1 3.251 -0.606 2.696 1.00 0.00 O ATOM 5 CB SER A 1 1.892 0.197 4.940 1.00 0.00 C ATOM 6 OG SER A 1 0.895 -0.472 5.710 1.00 0.00 O ATOM 0 H1 SER A 1 -0.706 0.816 3.214 1.00 0.00 H new ATOM 0 H2 SER A 1 -0.110 -0.706 2.754 1.00 0.00 H new ATOM 0 H3 SER A 1 -0.351 -0.350 4.396 1.00 0.00 H new ATOM 0 HA SER A 1 1.331 1.640 3.450 1.00 0.00 H new ATOM 0 HB2 SER A 1 2.768 -0.442 4.826 1.00 0.00 H new ATOM 0 HB3 SER A 1 2.221 1.099 5.456 1.00 0.00 H new ATOM 0 HG SER A 1 1.261 -0.704 6.589 1.00 0.00 H new ATOM 14 N ARG A 2 1.675 0.024 1.232 1.00 0.00 N ATOM 15 CA ARG A 2 2.390 -0.525 0.095 1.00 0.00 C ATOM 16 C ARG A 2 3.629 0.313 -0.224 1.00 0.00 C ATOM 17 O ARG A 2 4.700 -0.225 -0.493 1.00 0.00 O ATOM 18 CB ARG A 2 1.461 -0.579 -1.115 1.00 0.00 C ATOM 19 CG ARG A 2 2.042 -1.520 -2.172 1.00 0.00 C ATOM 20 CD ARG A 2 1.510 -1.115 -3.536 1.00 0.00 C ATOM 21 NE ARG A 2 1.724 0.299 -3.692 1.00 0.00 N ATOM 22 CZ ARG A 2 2.906 0.780 -4.043 1.00 0.00 C ATOM 23 NH1 ARG A 2 3.113 2.043 -3.914 1.00 0.00 N1+ ATOM 24 NH2 ARG A 2 3.840 -0.004 -4.513 1.00 0.00 N ATOM 0 H ARG A 2 0.784 0.465 1.002 1.00 0.00 H new ATOM 0 HA ARG A 2 2.720 -1.534 0.342 1.00 0.00 H new ATOM 0 HB2 ARG A 2 0.473 -0.924 -0.811 1.00 0.00 H new ATOM 0 HB3 ARG A 2 1.335 0.420 -1.533 1.00 0.00 H new ATOM 0 HG2 ARG A 2 3.131 -1.472 -2.162 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.767 -2.551 -1.951 1.00 0.00 H new ATOM 0 HD2 ARG A 2 2.021 -1.668 -4.324 1.00 0.00 H new ATOM 0 HD3 ARG A 2 0.449 -1.352 -3.617 1.00 0.00 H new ATOM 0 HE ARG A 2 0.950 0.943 -3.529 1.00 0.00 H new ATOM 0 HH11 ARG A 2 2.376 2.646 -3.549 1.00 0.00 H new ATOM 0 HH12 ARG A 2 4.014 2.441 -4.177 1.00 0.00 H new ATOM 0 HH21 ARG A 2 3.664 -1.004 -4.614 1.00 0.00 H new ATOM 0 HH22 ARG A 2 4.745 0.384 -4.779 1.00 0.00 H new ATOM 38 N PHE A 3 3.480 1.636 -0.192 1.00 0.00 N ATOM 39 CA PHE A 3 4.602 2.521 -0.483 1.00 0.00 C ATOM 40 C PHE A 3 5.756 2.271 0.480 1.00 0.00 C ATOM 41 O PHE A 3 6.923 2.412 0.110 1.00 0.00 O ATOM 42 CB PHE A 3 4.175 3.983 -0.388 1.00 0.00 C ATOM 43 CG PHE A 3 4.657 4.660 -1.640 1.00 0.00 C ATOM 44 CD1 PHE A 3 6.027 4.865 -1.810 1.00 0.00 C ATOM 45 CD2 PHE A 3 3.760 5.037 -2.647 1.00 0.00 C ATOM 46 CE1 PHE A 3 6.507 5.439 -2.980 1.00 0.00 C ATOM 47 CE2 PHE A 3 4.246 5.622 -3.820 1.00 0.00 C ATOM 48 CZ PHE A 3 5.618 5.819 -3.982 1.00 0.00 C ATOM 0 H PHE A 3 2.606 2.112 0.029 1.00 0.00 H new ATOM 0 HA PHE A 3 4.934 2.308 -1.499 1.00 0.00 H new ATOM 0 HB2 PHE A 3 3.092 4.064 -0.298 1.00 0.00 H new ATOM 0 HB3 PHE A 3 4.605 4.454 0.496 1.00 0.00 H new ATOM 0 HD1 PHE A 3 6.716 4.577 -1.030 1.00 0.00 H new ATOM 0 HD2 PHE A 3 2.700 4.877 -2.518 1.00 0.00 H new ATOM 0 HE1 PHE A 3 7.568 5.590 -3.112 1.00 0.00 H new ATOM 0 HE2 PHE A 3 3.561 5.921 -4.599 1.00 0.00 H new ATOM 0 HZ PHE A 3 5.992 6.269 -4.890 1.00 0.00 H new ATOM 58 N GLU A 4 5.429 1.901 1.710 1.00 0.00 N ATOM 59 CA GLU A 4 6.442 1.646 2.711 1.00 0.00 C ATOM 60 C GLU A 4 7.398 0.572 2.227 1.00 0.00 C ATOM 61 O GLU A 4 8.606 0.673 2.429 1.00 0.00 O ATOM 62 CB GLU A 4 5.776 1.199 4.016 1.00 0.00 C ATOM 63 CG GLU A 4 5.199 2.413 4.755 1.00 0.00 C ATOM 64 CD GLU A 4 4.057 3.039 3.960 1.00 0.00 C ATOM 65 OE1 GLU A 4 3.784 4.203 4.176 1.00 0.00 O ATOM 66 OE2 GLU A 4 3.456 2.347 3.161 1.00 0.00 O1- ATOM 0 H GLU A 4 4.470 1.772 2.034 1.00 0.00 H new ATOM 0 HA GLU A 4 7.004 2.563 2.888 1.00 0.00 H new ATOM 0 HB2 GLU A 4 4.983 0.483 3.802 1.00 0.00 H new ATOM 0 HB3 GLU A 4 6.503 0.690 4.649 1.00 0.00 H new ATOM 0 HG2 GLU A 4 4.840 2.109 5.738 1.00 0.00 H new ATOM 0 HG3 GLU A 4 5.983 3.152 4.917 1.00 0.00 H new ATOM 73 N LEU A 5 6.862 -0.439 1.559 1.00 0.00 N ATOM 74 CA LEU A 5 7.687 -1.497 1.029 1.00 0.00 C ATOM 75 C LEU A 5 8.680 -0.888 0.053 1.00 0.00 C ATOM 76 O LEU A 5 9.866 -1.215 0.061 1.00 0.00 O ATOM 77 CB LEU A 5 6.804 -2.516 0.327 1.00 0.00 C ATOM 78 CG LEU A 5 6.049 -3.349 1.373 1.00 0.00 C ATOM 79 CD1 LEU A 5 4.558 -3.347 1.043 1.00 0.00 C ATOM 80 CD2 LEU A 5 6.571 -4.790 1.364 1.00 0.00 C ATOM 0 H LEU A 5 5.864 -0.543 1.375 1.00 0.00 H new ATOM 0 HA LEU A 5 8.229 -2.001 1.829 1.00 0.00 H new ATOM 0 HB2 LEU A 5 6.096 -2.009 -0.329 1.00 0.00 H new ATOM 0 HB3 LEU A 5 7.411 -3.167 -0.302 1.00 0.00 H new ATOM 0 HG LEU A 5 6.207 -2.916 2.361 1.00 0.00 H new ATOM 0 HD11 LEU A 5 4.020 -3.938 1.785 1.00 0.00 H new ATOM 0 HD12 LEU A 5 4.184 -2.323 1.054 1.00 0.00 H new ATOM 0 HD13 LEU A 5 4.404 -3.778 0.054 1.00 0.00 H new ATOM 0 HD21 LEU A 5 6.032 -5.377 2.108 1.00 0.00 H new ATOM 0 HD22 LEU A 5 6.418 -5.226 0.377 1.00 0.00 H new ATOM 0 HD23 LEU A 5 7.635 -4.793 1.601 1.00 0.00 H new ATOM 92 N ILE A 6 8.173 0.030 -0.764 1.00 0.00 N ATOM 93 CA ILE A 6 8.995 0.732 -1.732 1.00 0.00 C ATOM 94 C ILE A 6 10.041 1.546 -0.992 1.00 0.00 C ATOM 95 O ILE A 6 11.205 1.592 -1.381 1.00 0.00 O ATOM 96 CB ILE A 6 8.125 1.662 -2.582 1.00 0.00 C ATOM 97 CG1 ILE A 6 6.790 0.980 -2.891 1.00 0.00 C ATOM 98 CG2 ILE A 6 8.842 1.975 -3.897 1.00 0.00 C ATOM 99 CD1 ILE A 6 7.041 -0.408 -3.479 1.00 0.00 C ATOM 0 H ILE A 6 7.190 0.303 -0.771 1.00 0.00 H new ATOM 0 HA ILE A 6 9.482 0.010 -2.388 1.00 0.00 H new ATOM 0 HB ILE A 6 7.946 2.585 -2.031 1.00 0.00 H new ATOM 0 HG12 ILE A 6 6.194 0.897 -1.982 1.00 0.00 H new ATOM 0 HG13 ILE A 6 6.217 1.584 -3.594 1.00 0.00 H new ATOM 0 HG21 ILE A 6 8.222 2.637 -4.501 1.00 0.00 H new ATOM 0 HG22 ILE A 6 9.794 2.462 -3.685 1.00 0.00 H new ATOM 0 HG23 ILE A 6 9.022 1.049 -4.443 1.00 0.00 H new ATOM 0 HD11 ILE A 6 6.087 -0.889 -3.697 1.00 0.00 H new ATOM 0 HD12 ILE A 6 7.619 -0.315 -4.399 1.00 0.00 H new ATOM 0 HD13 ILE A 6 7.596 -1.012 -2.761 1.00 0.00 H new ATOM 111 N VAL A 7 9.609 2.177 0.091 1.00 0.00 N ATOM 112 CA VAL A 7 10.510 2.982 0.907 1.00 0.00 C ATOM 113 C VAL A 7 11.507 2.074 1.622 1.00 0.00 C ATOM 114 O VAL A 7 12.709 2.341 1.645 1.00 0.00 O ATOM 115 CB VAL A 7 9.706 3.799 1.932 1.00 0.00 C ATOM 116 CG1 VAL A 7 10.638 4.762 2.662 1.00 0.00 C ATOM 117 CG2 VAL A 7 8.612 4.610 1.220 1.00 0.00 C ATOM 0 H VAL A 7 8.646 2.148 0.425 1.00 0.00 H new ATOM 0 HA VAL A 7 11.056 3.671 0.263 1.00 0.00 H new ATOM 0 HB VAL A 7 9.245 3.114 2.644 1.00 0.00 H new ATOM 0 HG11 VAL A 7 10.067 5.341 3.388 1.00 0.00 H new ATOM 0 HG12 VAL A 7 11.414 4.197 3.178 1.00 0.00 H new ATOM 0 HG13 VAL A 7 11.100 5.438 1.942 1.00 0.00 H new ATOM 0 HG21 VAL A 7 8.049 5.185 1.955 1.00 0.00 H new ATOM 0 HG22 VAL A 7 9.072 5.290 0.503 1.00 0.00 H new ATOM 0 HG23 VAL A 7 7.939 3.931 0.697 1.00 0.00 H new ATOM 127 N HIS A 8 11.001 0.989 2.198 1.00 0.00 N ATOM 128 CA HIS A 8 11.860 0.049 2.898 1.00 0.00 C ATOM 129 C HIS A 8 12.926 -0.462 1.951 1.00 0.00 C ATOM 130 O HIS A 8 14.115 -0.392 2.243 1.00 0.00 O ATOM 131 CB HIS A 8 11.053 -1.131 3.433 1.00 0.00 C ATOM 132 CG HIS A 8 11.939 -1.967 4.316 1.00 0.00 C ATOM 133 ND1 HIS A 8 12.045 -3.339 4.164 1.00 0.00 N ATOM 134 CD2 HIS A 8 12.768 -1.639 5.359 1.00 0.00 C ATOM 135 CE1 HIS A 8 12.907 -3.785 5.096 1.00 0.00 C ATOM 136 NE2 HIS A 8 13.376 -2.791 5.853 1.00 0.00 N ATOM 0 H HIS A 8 10.011 0.743 2.193 1.00 0.00 H new ATOM 0 HA HIS A 8 12.323 0.565 3.739 1.00 0.00 H new ATOM 0 HB2 HIS A 8 10.190 -0.774 3.995 1.00 0.00 H new ATOM 0 HB3 HIS A 8 10.670 -1.731 2.607 1.00 0.00 H new ATOM 0 HD2 HIS A 8 12.925 -0.640 5.739 1.00 0.00 H new ATOM 0 HE1 HIS A 8 13.185 -4.821 5.217 1.00 0.00 H new ATOM 0 HE2 HIS A 8 14.037 -2.860 6.627 1.00 0.00 H new ATOM 144 N GLN A 9 12.490 -0.966 0.805 1.00 0.00 N ATOM 145 CA GLN A 9 13.416 -1.472 -0.193 1.00 0.00 C ATOM 146 C GLN A 9 14.153 -0.310 -0.856 1.00 0.00 C ATOM 147 O GLN A 9 15.140 -0.511 -1.562 1.00 0.00 O ATOM 148 CB GLN A 9 12.687 -2.321 -1.245 1.00 0.00 C ATOM 149 CG GLN A 9 11.741 -1.441 -2.073 1.00 0.00 C ATOM 150 CD GLN A 9 12.317 -1.208 -3.468 1.00 0.00 C ATOM 151 OE1 GLN A 9 13.604 -1.070 -3.628 1.00 0.00 O flip ATOM 152 NE2 GLN A 9 11.566 -1.135 -4.445 1.00 0.00 N flip ATOM 0 H GLN A 9 11.506 -1.034 0.546 1.00 0.00 H new ATOM 0 HA GLN A 9 14.142 -2.114 0.305 1.00 0.00 H new ATOM 0 HB2 GLN A 9 13.413 -2.804 -1.900 1.00 0.00 H new ATOM 0 HB3 GLN A 9 12.122 -3.114 -0.755 1.00 0.00 H new ATOM 0 HG2 GLN A 9 10.764 -1.919 -2.151 1.00 0.00 H new ATOM 0 HG3 GLN A 9 11.590 -0.486 -1.571 1.00 0.00 H new ATOM 0 HE21 GLN A 9 10.559 -1.242 -4.323 1.00 0.00 H new ATOM 0 HE22 GLN A 9 11.952 -0.967 -5.374 1.00 0.00 H new ATOM 161 N ARG A 10 13.654 0.905 -0.631 1.00 0.00 N ATOM 162 CA ARG A 10 14.250 2.100 -1.201 1.00 0.00 C ATOM 163 C ARG A 10 14.232 2.036 -2.720 1.00 0.00 C ATOM 164 O ARG A 10 15.255 2.238 -3.374 1.00 0.00 O ATOM 165 CB ARG A 10 15.680 2.285 -0.687 1.00 0.00 C ATOM 166 CG ARG A 10 15.660 3.363 0.395 1.00 0.00 C ATOM 167 CD ARG A 10 15.744 2.757 1.802 1.00 0.00 C ATOM 168 NE ARG A 10 15.681 1.293 1.786 1.00 0.00 N ATOM 169 CZ ARG A 10 16.775 0.539 1.679 1.00 0.00 C ATOM 170 NH1 ARG A 10 16.680 -0.759 1.793 1.00 0.00 N1+ ATOM 171 NH2 ARG A 10 17.935 1.095 1.460 1.00 0.00 N ATOM 0 H ARG A 10 12.832 1.082 -0.053 1.00 0.00 H new ATOM 0 HA ARG A 10 13.658 2.960 -0.888 1.00 0.00 H new ATOM 0 HB2 ARG A 10 16.064 1.348 -0.283 1.00 0.00 H new ATOM 0 HB3 ARG A 10 16.343 2.576 -1.502 1.00 0.00 H new ATOM 0 HG2 ARG A 10 16.495 4.047 0.243 1.00 0.00 H new ATOM 0 HG3 ARG A 10 14.746 3.951 0.306 1.00 0.00 H new ATOM 0 HD2 ARG A 10 16.674 3.072 2.275 1.00 0.00 H new ATOM 0 HD3 ARG A 10 14.928 3.146 2.411 1.00 0.00 H new ATOM 0 HE ARG A 10 14.772 0.837 1.859 1.00 0.00 H new ATOM 0 HH11 ARG A 10 15.772 -1.191 1.963 1.00 0.00 H new ATOM 0 HH12 ARG A 10 17.514 -1.340 1.712 1.00 0.00 H new ATOM 0 HH21 ARG A 10 18.006 2.109 1.370 1.00 0.00 H new ATOM 0 HH22 ARG A 10 18.771 0.516 1.379 1.00 0.00 H new HETATM 185 N NH2 A 11 13.112 1.777 -3.322 1.00 0.00 N TER 188 NH2 A 11