USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=2 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+ -131:sc= 0.0628 (180deg=-2.71!) USER MOD Single : A 1 SER OG : rot 180:sc= 0.157 USER MOD Single : A 8 HIS : no HD1:sc=-0.00696 X(o=-0.007,f=-0.12) USER MOD Single : A 9 GLN : amide:sc= -1.9 K(o=-1.9,f=-3!) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 0.882 1.438 3.526 1.00 0.00 N ATOM 2 CA SER A 1 1.787 0.271 3.652 1.00 0.00 C ATOM 3 C SER A 1 2.383 -0.076 2.289 1.00 0.00 C ATOM 4 O SER A 1 3.533 -0.511 2.199 1.00 0.00 O ATOM 5 CB SER A 1 0.985 -0.905 4.209 1.00 0.00 C ATOM 6 OG SER A 1 -0.297 -0.438 4.615 1.00 0.00 O ATOM 0 H1 SER A 1 1.114 2.138 4.259 1.00 0.00 H new ATOM 0 H2 SER A 1 1.000 1.869 2.587 1.00 0.00 H new ATOM 0 H3 SER A 1 -0.104 1.127 3.643 1.00 0.00 H new ATOM 0 HA SER A 1 2.610 0.502 4.329 1.00 0.00 H new ATOM 0 HB2 SER A 1 0.881 -1.682 3.452 1.00 0.00 H new ATOM 0 HB3 SER A 1 1.509 -1.352 5.054 1.00 0.00 H new ATOM 0 HG SER A 1 -0.820 -1.186 4.972 1.00 0.00 H new ATOM 14 N ARG A 2 1.601 0.109 1.228 1.00 0.00 N ATOM 15 CA ARG A 2 2.068 -0.207 -0.114 1.00 0.00 C ATOM 16 C ARG A 2 3.351 0.551 -0.447 1.00 0.00 C ATOM 17 O ARG A 2 4.339 -0.044 -0.874 1.00 0.00 O ATOM 18 CB ARG A 2 0.984 0.163 -1.127 1.00 0.00 C ATOM 19 CG ARG A 2 1.046 -0.792 -2.317 1.00 0.00 C ATOM 20 CD ARG A 2 0.322 -0.165 -3.502 1.00 0.00 C ATOM 21 NE ARG A 2 0.990 1.068 -3.831 1.00 0.00 N ATOM 22 CZ ARG A 2 2.118 1.058 -4.515 1.00 0.00 C ATOM 23 NH1 ARG A 2 2.842 2.122 -4.522 1.00 0.00 N1+ ATOM 24 NH2 ARG A 2 2.474 -0.004 -5.191 1.00 0.00 N ATOM 0 H ARG A 2 0.649 0.473 1.273 1.00 0.00 H new ATOM 0 HA ARG A 2 2.280 -1.275 -0.160 1.00 0.00 H new ATOM 0 HB2 ARG A 2 0.001 0.112 -0.658 1.00 0.00 H new ATOM 0 HB3 ARG A 2 1.123 1.190 -1.465 1.00 0.00 H new ATOM 0 HG2 ARG A 2 2.084 -1.000 -2.578 1.00 0.00 H new ATOM 0 HG3 ARG A 2 0.586 -1.745 -2.058 1.00 0.00 H new ATOM 0 HD2 ARG A 2 0.331 -0.843 -4.356 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -0.723 0.022 -3.254 1.00 0.00 H new ATOM 0 HE ARG A 2 0.587 1.956 -3.533 1.00 0.00 H new ATOM 0 HH11 ARG A 2 2.539 2.948 -4.006 1.00 0.00 H new ATOM 0 HH12 ARG A 2 3.718 2.139 -5.043 1.00 0.00 H new ATOM 0 HH21 ARG A 2 1.878 -0.832 -5.192 1.00 0.00 H new ATOM 0 HH22 ARG A 2 3.348 -0.004 -5.718 1.00 0.00 H new ATOM 38 N PHE A 3 3.332 1.863 -0.261 1.00 0.00 N ATOM 39 CA PHE A 3 4.504 2.671 -0.563 1.00 0.00 C ATOM 40 C PHE A 3 5.617 2.396 0.438 1.00 0.00 C ATOM 41 O PHE A 3 6.803 2.432 0.098 1.00 0.00 O ATOM 42 CB PHE A 3 4.134 4.148 -0.559 1.00 0.00 C ATOM 43 CG PHE A 3 3.916 4.541 -1.988 1.00 0.00 C ATOM 44 CD1 PHE A 3 5.013 4.597 -2.853 1.00 0.00 C ATOM 45 CD2 PHE A 3 2.627 4.792 -2.465 1.00 0.00 C ATOM 46 CE1 PHE A 3 4.826 4.902 -4.195 1.00 0.00 C ATOM 47 CE2 PHE A 3 2.441 5.110 -3.813 1.00 0.00 C ATOM 48 CZ PHE A 3 3.545 5.158 -4.675 1.00 0.00 C ATOM 0 H PHE A 3 2.530 2.385 0.093 1.00 0.00 H new ATOM 0 HA PHE A 3 4.867 2.403 -1.555 1.00 0.00 H new ATOM 0 HB2 PHE A 3 3.234 4.320 0.031 1.00 0.00 H new ATOM 0 HB3 PHE A 3 4.928 4.745 -0.110 1.00 0.00 H new ATOM 0 HD1 PHE A 3 6.007 4.403 -2.477 1.00 0.00 H new ATOM 0 HD2 PHE A 3 1.780 4.741 -1.797 1.00 0.00 H new ATOM 0 HE1 PHE A 3 5.673 4.940 -4.864 1.00 0.00 H new ATOM 0 HE2 PHE A 3 1.450 5.318 -4.189 1.00 0.00 H new ATOM 0 HZ PHE A 3 3.401 5.395 -5.719 1.00 0.00 H new ATOM 58 N GLU A 4 5.223 2.126 1.677 1.00 0.00 N ATOM 59 CA GLU A 4 6.170 1.849 2.737 1.00 0.00 C ATOM 60 C GLU A 4 7.040 0.649 2.376 1.00 0.00 C ATOM 61 O GLU A 4 8.238 0.630 2.670 1.00 0.00 O ATOM 62 CB GLU A 4 5.407 1.587 4.037 1.00 0.00 C ATOM 63 CG GLU A 4 4.712 2.877 4.498 1.00 0.00 C ATOM 64 CD GLU A 4 3.292 2.941 3.955 1.00 0.00 C ATOM 65 OE1 GLU A 4 2.379 3.040 4.749 1.00 0.00 O ATOM 66 OE2 GLU A 4 3.130 2.892 2.750 1.00 0.00 O1- ATOM 0 H GLU A 4 4.246 2.094 1.968 1.00 0.00 H new ATOM 0 HA GLU A 4 6.824 2.710 2.871 1.00 0.00 H new ATOM 0 HB2 GLU A 4 4.669 0.799 3.885 1.00 0.00 H new ATOM 0 HB3 GLU A 4 6.093 1.236 4.808 1.00 0.00 H new ATOM 0 HG2 GLU A 4 4.693 2.918 5.587 1.00 0.00 H new ATOM 0 HG3 GLU A 4 5.278 3.744 4.156 1.00 0.00 H new ATOM 73 N LEU A 5 6.448 -0.342 1.727 1.00 0.00 N ATOM 74 CA LEU A 5 7.190 -1.514 1.328 1.00 0.00 C ATOM 75 C LEU A 5 8.244 -1.143 0.293 1.00 0.00 C ATOM 76 O LEU A 5 9.297 -1.775 0.202 1.00 0.00 O ATOM 77 CB LEU A 5 6.231 -2.534 0.744 1.00 0.00 C ATOM 78 CG LEU A 5 5.358 -3.101 1.865 1.00 0.00 C ATOM 79 CD1 LEU A 5 3.912 -3.198 1.381 1.00 0.00 C ATOM 80 CD2 LEU A 5 5.870 -4.493 2.253 1.00 0.00 C ATOM 0 H LEU A 5 5.461 -0.353 1.469 1.00 0.00 H new ATOM 0 HA LEU A 5 7.692 -1.937 2.198 1.00 0.00 H new ATOM 0 HB2 LEU A 5 5.607 -2.069 -0.020 1.00 0.00 H new ATOM 0 HB3 LEU A 5 6.786 -3.336 0.258 1.00 0.00 H new ATOM 0 HG LEU A 5 5.404 -2.445 2.734 1.00 0.00 H new ATOM 0 HD11 LEU A 5 3.288 -3.602 2.178 1.00 0.00 H new ATOM 0 HD12 LEU A 5 3.553 -2.206 1.106 1.00 0.00 H new ATOM 0 HD13 LEU A 5 3.862 -3.855 0.513 1.00 0.00 H new ATOM 0 HD21 LEU A 5 5.250 -4.899 3.052 1.00 0.00 H new ATOM 0 HD22 LEU A 5 5.824 -5.152 1.386 1.00 0.00 H new ATOM 0 HD23 LEU A 5 6.902 -4.418 2.597 1.00 0.00 H new ATOM 92 N ILE A 6 7.946 -0.112 -0.483 1.00 0.00 N ATOM 93 CA ILE A 6 8.866 0.350 -1.509 1.00 0.00 C ATOM 94 C ILE A 6 10.049 1.046 -0.861 1.00 0.00 C ATOM 95 O ILE A 6 11.199 0.673 -1.079 1.00 0.00 O ATOM 96 CB ILE A 6 8.152 1.335 -2.438 1.00 0.00 C ATOM 97 CG1 ILE A 6 6.731 0.838 -2.720 1.00 0.00 C ATOM 98 CG2 ILE A 6 8.920 1.451 -3.760 1.00 0.00 C ATOM 99 CD1 ILE A 6 6.777 -0.623 -3.162 1.00 0.00 C ATOM 0 H ILE A 6 7.077 0.419 -0.422 1.00 0.00 H new ATOM 0 HA ILE A 6 9.216 -0.507 -2.084 1.00 0.00 H new ATOM 0 HB ILE A 6 8.109 2.312 -1.957 1.00 0.00 H new ATOM 0 HG12 ILE A 6 6.116 0.939 -1.826 1.00 0.00 H new ATOM 0 HG13 ILE A 6 6.269 1.449 -3.496 1.00 0.00 H new ATOM 0 HG21 ILE A 6 8.408 2.153 -4.418 1.00 0.00 H new ATOM 0 HG22 ILE A 6 9.931 1.809 -3.563 1.00 0.00 H new ATOM 0 HG23 ILE A 6 8.968 0.473 -4.240 1.00 0.00 H new ATOM 0 HD11 ILE A 6 5.765 -0.975 -3.362 1.00 0.00 H new ATOM 0 HD12 ILE A 6 7.377 -0.710 -4.068 1.00 0.00 H new ATOM 0 HD13 ILE A 6 7.222 -1.228 -2.372 1.00 0.00 H new ATOM 111 N VAL A 7 9.758 2.044 -0.040 1.00 0.00 N ATOM 112 CA VAL A 7 10.818 2.769 0.649 1.00 0.00 C ATOM 113 C VAL A 7 11.627 1.802 1.506 1.00 0.00 C ATOM 114 O VAL A 7 12.805 2.033 1.783 1.00 0.00 O ATOM 115 CB VAL A 7 10.228 3.887 1.512 1.00 0.00 C ATOM 116 CG1 VAL A 7 9.507 4.907 0.625 1.00 0.00 C ATOM 117 CG2 VAL A 7 9.229 3.301 2.508 1.00 0.00 C ATOM 0 H VAL A 7 8.813 2.368 0.164 1.00 0.00 H new ATOM 0 HA VAL A 7 11.477 3.223 -0.091 1.00 0.00 H new ATOM 0 HB VAL A 7 11.038 4.379 2.050 1.00 0.00 H new ATOM 0 HG11 VAL A 7 9.090 5.699 1.247 1.00 0.00 H new ATOM 0 HG12 VAL A 7 10.214 5.337 -0.084 1.00 0.00 H new ATOM 0 HG13 VAL A 7 8.703 4.412 0.081 1.00 0.00 H new ATOM 0 HG21 VAL A 7 8.813 4.102 3.119 1.00 0.00 H new ATOM 0 HG22 VAL A 7 8.425 2.802 1.966 1.00 0.00 H new ATOM 0 HG23 VAL A 7 9.735 2.580 3.150 1.00 0.00 H new ATOM 127 N HIS A 8 10.988 0.705 1.898 1.00 0.00 N ATOM 128 CA HIS A 8 11.647 -0.316 2.700 1.00 0.00 C ATOM 129 C HIS A 8 12.910 -0.796 1.992 1.00 0.00 C ATOM 130 O HIS A 8 13.761 -1.447 2.599 1.00 0.00 O ATOM 131 CB HIS A 8 10.701 -1.503 2.915 1.00 0.00 C ATOM 132 CG HIS A 8 11.144 -2.287 4.120 1.00 0.00 C ATOM 133 ND1 HIS A 8 10.902 -1.853 5.414 1.00 0.00 N ATOM 134 CD2 HIS A 8 11.828 -3.471 4.245 1.00 0.00 C ATOM 135 CE1 HIS A 8 11.433 -2.762 6.255 1.00 0.00 C ATOM 136 NE2 HIS A 8 12.010 -3.771 5.593 1.00 0.00 N ATOM 0 H HIS A 8 10.014 0.501 1.673 1.00 0.00 H new ATOM 0 HA HIS A 8 11.914 0.112 3.666 1.00 0.00 H new ATOM 0 HB2 HIS A 8 9.680 -1.147 3.055 1.00 0.00 H new ATOM 0 HB3 HIS A 8 10.697 -2.143 2.033 1.00 0.00 H new ATOM 0 HD2 HIS A 8 12.173 -4.079 3.422 1.00 0.00 H new ATOM 0 HE1 HIS A 8 11.397 -2.685 7.332 1.00 0.00 H new ATOM 0 HE2 HIS A 8 12.481 -4.584 5.989 1.00 0.00 H new ATOM 144 N GLN A 9 13.018 -0.475 0.707 1.00 0.00 N ATOM 145 CA GLN A 9 14.174 -0.881 -0.081 1.00 0.00 C ATOM 146 C GLN A 9 15.476 -0.426 0.581 1.00 0.00 C ATOM 147 O GLN A 9 16.448 -1.177 0.632 1.00 0.00 O ATOM 148 CB GLN A 9 14.072 -0.288 -1.492 1.00 0.00 C ATOM 149 CG GLN A 9 13.969 1.243 -1.409 1.00 0.00 C ATOM 150 CD GLN A 9 13.158 1.784 -2.582 1.00 0.00 C ATOM 151 OE1 GLN A 9 12.463 2.793 -2.446 1.00 0.00 O ATOM 152 NE2 GLN A 9 13.204 1.177 -3.734 1.00 0.00 N ATOM 0 H GLN A 9 12.321 0.063 0.191 1.00 0.00 H new ATOM 0 HA GLN A 9 14.184 -1.969 -0.142 1.00 0.00 H new ATOM 0 HB2 GLN A 9 14.946 -0.571 -2.079 1.00 0.00 H new ATOM 0 HB3 GLN A 9 13.199 -0.693 -2.004 1.00 0.00 H new ATOM 0 HG2 GLN A 9 13.499 1.532 -0.469 1.00 0.00 H new ATOM 0 HG3 GLN A 9 14.967 1.682 -1.415 1.00 0.00 H new ATOM 0 HE21 GLN A 9 13.779 0.342 -3.848 1.00 0.00 H new ATOM 0 HE22 GLN A 9 12.665 1.537 -4.522 1.00 0.00 H new ATOM 161 N ARG A 10 15.493 0.807 1.080 1.00 0.00 N ATOM 162 CA ARG A 10 16.688 1.345 1.720 1.00 0.00 C ATOM 163 C ARG A 10 17.927 1.039 0.874 1.00 0.00 C ATOM 164 O ARG A 10 18.872 0.410 1.351 1.00 0.00 O ATOM 165 CB ARG A 10 16.850 0.748 3.124 1.00 0.00 C ATOM 166 CG ARG A 10 16.077 1.603 4.134 1.00 0.00 C ATOM 167 CD ARG A 10 14.614 1.156 4.180 1.00 0.00 C ATOM 168 NE ARG A 10 14.518 -0.258 4.534 1.00 0.00 N ATOM 169 CZ ARG A 10 14.646 -0.667 5.794 1.00 0.00 C ATOM 170 NH1 ARG A 10 14.548 -1.937 6.083 1.00 0.00 N1+ ATOM 171 NH2 ARG A 10 14.877 0.207 6.735 1.00 0.00 N ATOM 0 H ARG A 10 14.699 1.447 1.054 1.00 0.00 H new ATOM 0 HA ARG A 10 16.580 2.426 1.806 1.00 0.00 H new ATOM 0 HB2 ARG A 10 16.480 -0.277 3.140 1.00 0.00 H new ATOM 0 HB3 ARG A 10 17.905 0.710 3.395 1.00 0.00 H new ATOM 0 HG2 ARG A 10 16.526 1.510 5.123 1.00 0.00 H new ATOM 0 HG3 ARG A 10 16.137 2.655 3.855 1.00 0.00 H new ATOM 0 HD2 ARG A 10 14.068 1.756 4.908 1.00 0.00 H new ATOM 0 HD3 ARG A 10 14.146 1.326 3.211 1.00 0.00 H new ATOM 0 HE ARG A 10 14.349 -0.946 3.800 1.00 0.00 H new ATOM 0 HH11 ARG A 10 14.373 -2.616 5.343 1.00 0.00 H new ATOM 0 HH12 ARG A 10 14.646 -2.249 7.049 1.00 0.00 H new ATOM 0 HH21 ARG A 10 14.958 1.197 6.503 1.00 0.00 H new ATOM 0 HH22 ARG A 10 14.976 -0.100 7.703 1.00 0.00 H new HETATM 185 N NH2 A 11 17.973 1.440 -0.366 1.00 0.00 N TER 188 NH2 A 11