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+ -135:sc= -0.0339! (180deg=-5.48!) USER MOD Single : A 1 SER OG : rot 180:sc= 0.227 USER MOD Single : A 8 HIS :FLIP no HD1:sc= -0.224 F(o=-0.95,f=-0.22) USER MOD Single : A 9 GLN : amide:sc= -0.231 X(o=-0.23,f=-0.19!) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.253 2.014 3.478 1.00 0.00 N ATOM 2 CA SER A 1 1.250 0.534 3.419 1.00 0.00 C ATOM 3 C SER A 1 2.163 0.072 2.286 1.00 0.00 C ATOM 4 O SER A 1 3.323 -0.288 2.503 1.00 0.00 O ATOM 5 CB SER A 1 -0.187 0.060 3.162 1.00 0.00 C ATOM 6 OG SER A 1 -0.864 1.053 2.394 1.00 0.00 O ATOM 0 H1 SER A 1 1.350 2.322 4.467 1.00 0.00 H new ATOM 0 H2 SER A 1 2.050 2.382 2.921 1.00 0.00 H new ATOM 0 H3 SER A 1 0.361 2.379 3.088 1.00 0.00 H new ATOM 0 HA SER A 1 1.613 0.115 4.358 1.00 0.00 H new ATOM 0 HB2 SER A 1 -0.182 -0.891 2.630 1.00 0.00 H new ATOM 0 HB3 SER A 1 -0.705 -0.106 4.107 1.00 0.00 H new ATOM 0 HG SER A 1 -1.784 0.762 2.221 1.00 0.00 H new ATOM 14 N ARG A 2 1.624 0.076 1.074 1.00 0.00 N ATOM 15 CA ARG A 2 2.371 -0.362 -0.102 1.00 0.00 C ATOM 16 C ARG A 2 3.644 0.456 -0.287 1.00 0.00 C ATOM 17 O ARG A 2 4.706 -0.091 -0.573 1.00 0.00 O ATOM 18 CB ARG A 2 1.491 -0.226 -1.351 1.00 0.00 C ATOM 19 CG ARG A 2 2.120 -0.991 -2.518 1.00 0.00 C ATOM 20 CD ARG A 2 1.601 -0.421 -3.832 1.00 0.00 C ATOM 21 NE ARG A 2 1.894 0.989 -3.859 1.00 0.00 N ATOM 22 CZ ARG A 2 3.086 1.421 -4.221 1.00 0.00 C ATOM 23 NH1 ARG A 2 3.398 2.645 -3.967 1.00 0.00 N1+ ATOM 24 NH2 ARG A 2 3.921 0.633 -4.841 1.00 0.00 N ATOM 0 H ARG A 2 0.670 0.378 0.877 1.00 0.00 H new ATOM 0 HA ARG A 2 2.653 -1.405 0.045 1.00 0.00 H new ATOM 0 HB2 ARG A 2 0.493 -0.613 -1.147 1.00 0.00 H new ATOM 0 HB3 ARG A 2 1.377 0.826 -1.614 1.00 0.00 H new ATOM 0 HG2 ARG A 2 3.206 -0.910 -2.477 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.876 -2.051 -2.447 1.00 0.00 H new ATOM 0 HD2 ARG A 2 2.073 -0.923 -4.677 1.00 0.00 H new ATOM 0 HD3 ARG A 2 0.528 -0.588 -3.921 1.00 0.00 H new ATOM 0 HE ARG A 2 1.172 1.660 -3.595 1.00 0.00 H new ATOM 0 HH11 ARG A 2 2.729 3.255 -3.496 1.00 0.00 H new ATOM 0 HH12 ARG A 2 4.314 3.004 -4.236 1.00 0.00 H new ATOM 0 HH21 ARG A 2 3.654 -0.329 -5.051 1.00 0.00 H new ATOM 0 HH22 ARG A 2 4.840 0.979 -5.116 1.00 0.00 H new ATOM 38 N PHE A 3 3.524 1.765 -0.147 1.00 0.00 N ATOM 39 CA PHE A 3 4.666 2.647 -0.330 1.00 0.00 C ATOM 40 C PHE A 3 5.811 2.296 0.612 1.00 0.00 C ATOM 41 O PHE A 3 6.979 2.327 0.218 1.00 0.00 O ATOM 42 CB PHE A 3 4.251 4.099 -0.128 1.00 0.00 C ATOM 43 CG PHE A 3 4.231 4.727 -1.489 1.00 0.00 C ATOM 44 CD1 PHE A 3 3.015 5.006 -2.119 1.00 0.00 C ATOM 45 CD2 PHE A 3 5.441 4.968 -2.150 1.00 0.00 C ATOM 46 CE1 PHE A 3 3.015 5.533 -3.412 1.00 0.00 C ATOM 47 CE2 PHE A 3 5.437 5.504 -3.434 1.00 0.00 C ATOM 48 CZ PHE A 3 4.225 5.779 -4.065 1.00 0.00 C ATOM 0 H PHE A 3 2.653 2.239 0.091 1.00 0.00 H new ATOM 0 HA PHE A 3 5.022 2.512 -1.351 1.00 0.00 H new ATOM 0 HB2 PHE A 3 3.270 4.161 0.342 1.00 0.00 H new ATOM 0 HB3 PHE A 3 4.952 4.616 0.528 1.00 0.00 H new ATOM 0 HD1 PHE A 3 2.082 4.815 -1.609 1.00 0.00 H new ATOM 0 HD2 PHE A 3 6.377 4.738 -1.664 1.00 0.00 H new ATOM 0 HE1 PHE A 3 2.080 5.750 -3.907 1.00 0.00 H new ATOM 0 HE2 PHE A 3 6.370 5.706 -3.940 1.00 0.00 H new ATOM 0 HZ PHE A 3 4.221 6.185 -5.066 1.00 0.00 H new ATOM 58 N GLU A 4 5.483 1.965 1.850 1.00 0.00 N ATOM 59 CA GLU A 4 6.499 1.626 2.821 1.00 0.00 C ATOM 60 C GLU A 4 7.345 0.464 2.320 1.00 0.00 C ATOM 61 O GLU A 4 8.567 0.463 2.481 1.00 0.00 O ATOM 62 CB GLU A 4 5.830 1.260 4.143 1.00 0.00 C ATOM 63 CG GLU A 4 5.239 2.522 4.784 1.00 0.00 C ATOM 64 CD GLU A 4 3.776 2.670 4.395 1.00 0.00 C ATOM 65 OE1 GLU A 4 3.511 2.883 3.225 1.00 0.00 O ATOM 66 OE2 GLU A 4 2.936 2.561 5.269 1.00 0.00 O1- ATOM 0 H GLU A 4 4.526 1.925 2.201 1.00 0.00 H new ATOM 0 HA GLU A 4 7.153 2.485 2.971 1.00 0.00 H new ATOM 0 HB2 GLU A 4 5.045 0.523 3.974 1.00 0.00 H new ATOM 0 HB3 GLU A 4 6.556 0.803 4.816 1.00 0.00 H new ATOM 0 HG2 GLU A 4 5.331 2.466 5.869 1.00 0.00 H new ATOM 0 HG3 GLU A 4 5.800 3.400 4.462 1.00 0.00 H new ATOM 73 N LEU A 5 6.705 -0.514 1.687 1.00 0.00 N ATOM 74 CA LEU A 5 7.429 -1.647 1.156 1.00 0.00 C ATOM 75 C LEU A 5 8.454 -1.156 0.143 1.00 0.00 C ATOM 76 O LEU A 5 9.542 -1.717 0.010 1.00 0.00 O ATOM 77 CB LEU A 5 6.452 -2.609 0.490 1.00 0.00 C ATOM 78 CG LEU A 5 5.732 -3.433 1.563 1.00 0.00 C ATOM 79 CD1 LEU A 5 4.221 -3.364 1.342 1.00 0.00 C ATOM 80 CD2 LEU A 5 6.189 -4.890 1.478 1.00 0.00 C ATOM 0 H LEU A 5 5.697 -0.539 1.534 1.00 0.00 H new ATOM 0 HA LEU A 5 7.943 -2.169 1.963 1.00 0.00 H new ATOM 0 HB2 LEU A 5 5.727 -2.053 -0.104 1.00 0.00 H new ATOM 0 HB3 LEU A 5 6.985 -3.270 -0.194 1.00 0.00 H new ATOM 0 HG LEU A 5 5.972 -3.029 2.546 1.00 0.00 H new ATOM 0 HD11 LEU A 5 3.714 -3.951 2.108 1.00 0.00 H new ATOM 0 HD12 LEU A 5 3.891 -2.327 1.403 1.00 0.00 H new ATOM 0 HD13 LEU A 5 3.979 -3.764 0.358 1.00 0.00 H new ATOM 0 HD21 LEU A 5 5.677 -5.477 2.241 1.00 0.00 H new ATOM 0 HD22 LEU A 5 5.950 -5.289 0.492 1.00 0.00 H new ATOM 0 HD23 LEU A 5 7.266 -4.944 1.640 1.00 0.00 H new ATOM 92 N ILE A 6 8.093 -0.088 -0.554 1.00 0.00 N ATOM 93 CA ILE A 6 8.969 0.506 -1.542 1.00 0.00 C ATOM 94 C ILE A 6 10.101 1.232 -0.838 1.00 0.00 C ATOM 95 O ILE A 6 11.275 0.996 -1.112 1.00 0.00 O ATOM 96 CB ILE A 6 8.183 1.501 -2.410 1.00 0.00 C ATOM 97 CG1 ILE A 6 6.789 0.937 -2.714 1.00 0.00 C ATOM 98 CG2 ILE A 6 8.921 1.748 -3.728 1.00 0.00 C ATOM 99 CD1 ILE A 6 6.913 -0.480 -3.272 1.00 0.00 C ATOM 0 H ILE A 6 7.195 0.383 -0.450 1.00 0.00 H new ATOM 0 HA ILE A 6 9.376 -0.279 -2.180 1.00 0.00 H new ATOM 0 HB ILE A 6 8.089 2.441 -1.866 1.00 0.00 H new ATOM 0 HG12 ILE A 6 6.185 0.929 -1.807 1.00 0.00 H new ATOM 0 HG13 ILE A 6 6.277 1.577 -3.433 1.00 0.00 H new ATOM 0 HG21 ILE A 6 8.355 2.455 -4.335 1.00 0.00 H new ATOM 0 HG22 ILE A 6 9.909 2.158 -3.520 1.00 0.00 H new ATOM 0 HG23 ILE A 6 9.025 0.807 -4.269 1.00 0.00 H new ATOM 0 HD11 ILE A 6 5.920 -0.875 -3.486 1.00 0.00 H new ATOM 0 HD12 ILE A 6 7.501 -0.460 -4.190 1.00 0.00 H new ATOM 0 HD13 ILE A 6 7.407 -1.118 -2.539 1.00 0.00 H new ATOM 111 N VAL A 7 9.737 2.103 0.087 1.00 0.00 N ATOM 112 CA VAL A 7 10.731 2.853 0.837 1.00 0.00 C ATOM 113 C VAL A 7 11.633 1.893 1.608 1.00 0.00 C ATOM 114 O VAL A 7 12.854 2.067 1.651 1.00 0.00 O ATOM 115 CB VAL A 7 10.045 3.820 1.811 1.00 0.00 C ATOM 116 CG1 VAL A 7 11.036 4.900 2.241 1.00 0.00 C ATOM 117 CG2 VAL A 7 8.845 4.489 1.129 1.00 0.00 C ATOM 0 H VAL A 7 8.769 2.308 0.336 1.00 0.00 H new ATOM 0 HA VAL A 7 11.336 3.430 0.138 1.00 0.00 H new ATOM 0 HB VAL A 7 9.703 3.260 2.682 1.00 0.00 H new ATOM 0 HG11 VAL A 7 10.548 5.587 2.933 1.00 0.00 H new ATOM 0 HG12 VAL A 7 11.890 4.435 2.733 1.00 0.00 H new ATOM 0 HG13 VAL A 7 11.378 5.450 1.364 1.00 0.00 H new ATOM 0 HG21 VAL A 7 8.364 5.174 1.828 1.00 0.00 H new ATOM 0 HG22 VAL A 7 9.186 5.043 0.255 1.00 0.00 H new ATOM 0 HG23 VAL A 7 8.131 3.726 0.819 1.00 0.00 H new ATOM 127 N HIS A 8 11.024 0.883 2.219 1.00 0.00 N ATOM 128 CA HIS A 8 11.779 -0.093 2.991 1.00 0.00 C ATOM 129 C HIS A 8 12.900 -0.708 2.153 1.00 0.00 C ATOM 130 O HIS A 8 13.839 -1.288 2.699 1.00 0.00 O ATOM 131 CB HIS A 8 10.850 -1.199 3.501 1.00 0.00 C ATOM 132 CG HIS A 8 11.570 -2.042 4.528 1.00 0.00 C ATOM 133 ND1 HIS A 8 12.742 -1.851 5.225 1.00 0.00 N flip ATOM 134 CD2 HIS A 8 11.073 -3.262 4.956 1.00 0.00 C flip ATOM 135 CE1 HIS A 8 12.967 -2.936 6.069 1.00 0.00 C flip ATOM 136 NE2 HIS A 8 11.933 -3.758 5.869 1.00 0.00 N flip ATOM 0 H HIS A 8 10.017 0.720 2.195 1.00 0.00 H new ATOM 0 HA HIS A 8 12.225 0.424 3.840 1.00 0.00 H new ATOM 0 HB2 HIS A 8 9.955 -0.760 3.941 1.00 0.00 H new ATOM 0 HB3 HIS A 8 10.523 -1.823 2.670 1.00 0.00 H new ATOM 0 HD2 HIS A 8 10.161 -3.732 4.619 1.00 0.00 H new ATOM 0 HE1 HIS A 8 13.799 -3.082 6.741 1.00 0.00 H new ATOM 0 HE2 HIS A 8 11.809 -4.650 6.348 1.00 0.00 H new ATOM 144 N GLN A 9 12.820 -0.581 0.831 1.00 0.00 N ATOM 145 CA GLN A 9 13.860 -1.139 -0.022 1.00 0.00 C ATOM 146 C GLN A 9 15.200 -0.473 0.276 1.00 0.00 C ATOM 147 O GLN A 9 16.254 -0.995 -0.085 1.00 0.00 O ATOM 148 CB GLN A 9 13.493 -0.969 -1.507 1.00 0.00 C ATOM 149 CG GLN A 9 13.845 0.445 -1.999 1.00 0.00 C ATOM 150 CD GLN A 9 15.054 0.391 -2.928 1.00 0.00 C ATOM 151 OE1 GLN A 9 16.024 -0.317 -2.654 1.00 0.00 O ATOM 152 NE2 GLN A 9 15.050 1.091 -4.025 1.00 0.00 N ATOM 0 H GLN A 9 12.063 -0.107 0.338 1.00 0.00 H new ATOM 0 HA GLN A 9 13.945 -2.205 0.189 1.00 0.00 H new ATOM 0 HB2 GLN A 9 14.025 -1.710 -2.105 1.00 0.00 H new ATOM 0 HB3 GLN A 9 12.428 -1.152 -1.646 1.00 0.00 H new ATOM 0 HG2 GLN A 9 12.993 0.879 -2.523 1.00 0.00 H new ATOM 0 HG3 GLN A 9 14.059 1.092 -1.148 1.00 0.00 H new ATOM 0 HE21 GLN A 9 14.247 1.678 -4.253 1.00 0.00 H new ATOM 0 HE22 GLN A 9 15.850 1.053 -4.657 1.00 0.00 H new ATOM 161 N ARG A 10 15.151 0.679 0.944 1.00 0.00 N ATOM 162 CA ARG A 10 16.358 1.412 1.289 1.00 0.00 C ATOM 163 C ARG A 10 17.195 1.687 0.045 1.00 0.00 C ATOM 164 O ARG A 10 17.100 2.762 -0.550 1.00 0.00 O ATOM 165 CB ARG A 10 17.186 0.629 2.314 1.00 0.00 C ATOM 166 CG ARG A 10 17.032 1.295 3.684 1.00 0.00 C ATOM 167 CD ARG A 10 16.128 0.469 4.612 1.00 0.00 C ATOM 168 NE ARG A 10 15.731 -0.802 3.998 1.00 0.00 N ATOM 169 CZ ARG A 10 16.332 -1.957 4.293 1.00 0.00 C ATOM 170 NH1 ARG A 10 15.909 -3.063 3.748 1.00 0.00 N1+ ATOM 171 NH2 ARG A 10 17.331 -1.987 5.131 1.00 0.00 N ATOM 0 H ARG A 10 14.286 1.121 1.255 1.00 0.00 H new ATOM 0 HA ARG A 10 16.062 2.365 1.728 1.00 0.00 H new ATOM 0 HB2 ARG A 10 16.850 -0.407 2.358 1.00 0.00 H new ATOM 0 HB3 ARG A 10 18.235 0.612 2.018 1.00 0.00 H new ATOM 0 HG2 ARG A 10 18.013 1.416 4.143 1.00 0.00 H new ATOM 0 HG3 ARG A 10 16.613 2.293 3.560 1.00 0.00 H new ATOM 0 HD2 ARG A 10 16.651 0.272 5.548 1.00 0.00 H new ATOM 0 HD3 ARG A 10 15.237 1.047 4.860 1.00 0.00 H new ATOM 0 HE ARG A 10 14.968 -0.804 3.321 1.00 0.00 H new ATOM 0 HH11 ARG A 10 15.122 -3.043 3.099 1.00 0.00 H new ATOM 0 HH12 ARG A 10 16.365 -3.948 3.970 1.00 0.00 H new ATOM 0 HH21 ARG A 10 17.658 -1.124 5.566 1.00 0.00 H new ATOM 0 HH22 ARG A 10 17.785 -2.873 5.352 1.00 0.00 H new HETATM 185 N NH2 A 11 18.016 0.779 -0.387 1.00 0.00 N TER 188 NH2 A 11