USER MOD reduce.3.24.130724 H: found=0, std=0, add=67, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 54 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 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= -2.86 K(o=-2.9,f=-3.8!) USER MOD Single : A 12 HIS : no HD1:sc= -0.0289 X(o=-0.029,f=0) USER MOD Single : A 14 THR OG1 : rot 47:sc= -0.139 USER MOD ----------------------------------------------------------------- ATOM 57 N GLU A 6 9.466 4.744 3.040 1.00 0.00 N ATOM 58 CA GLU A 6 8.754 3.995 2.013 1.00 0.00 C ATOM 59 C GLU A 6 7.383 4.606 1.745 1.00 0.00 C ATOM 60 O GLU A 6 7.184 5.301 0.749 1.00 0.00 O ATOM 61 CB GLU A 6 8.602 2.530 2.432 1.00 0.00 C ATOM 62 CG GLU A 6 9.910 1.757 2.422 1.00 0.00 C ATOM 63 CD GLU A 6 10.486 1.567 3.812 1.00 0.00 C ATOM 64 OE1 GLU A 6 10.325 2.478 4.650 1.00 0.00 O ATOM 65 OE2 GLU A 6 11.095 0.506 4.062 1.00 0.00 O ATOM 0 HA GLU A 6 9.338 4.043 1.094 1.00 0.00 H new ATOM 0 HB2 GLU A 6 8.173 2.490 3.433 1.00 0.00 H new ATOM 0 HB3 GLU A 6 7.895 2.040 1.762 1.00 0.00 H new ATOM 0 HG2 GLU A 6 9.748 0.781 1.964 1.00 0.00 H new ATOM 0 HG3 GLU A 6 10.635 2.284 1.801 1.00 0.00 H new ATOM 72 N THR A 7 6.441 4.341 2.643 1.00 0.00 N ATOM 73 CA THR A 7 5.086 4.863 2.507 1.00 0.00 C ATOM 74 C THR A 7 4.436 4.365 1.220 1.00 0.00 C ATOM 75 O THR A 7 4.579 4.979 0.163 1.00 0.00 O ATOM 76 CB THR A 7 5.102 6.392 2.525 1.00 0.00 C ATOM 77 OG1 THR A 7 6.080 6.873 3.430 1.00 0.00 O ATOM 78 CG2 THR A 7 3.774 7.001 2.918 1.00 0.00 C ATOM 0 H THR A 7 6.591 3.768 3.473 1.00 0.00 H new ATOM 0 HA THR A 7 4.499 4.502 3.352 1.00 0.00 H new ATOM 0 HB THR A 7 5.330 6.690 1.502 1.00 0.00 H new ATOM 0 HG1 THR A 7 6.076 7.853 3.426 1.00 0.00 H new ATOM 0 HG21 THR A 7 3.856 8.088 2.910 1.00 0.00 H new ATOM 0 HG22 THR A 7 3.007 6.690 2.209 1.00 0.00 H new ATOM 0 HG23 THR A 7 3.501 6.665 3.918 1.00 0.00 H new ATOM 83 N GLU A 8 3.723 3.248 1.317 1.00 0.00 N ATOM 84 CA GLU A 8 3.051 2.667 0.161 1.00 0.00 C ATOM 85 C GLU A 8 1.603 2.320 0.490 1.00 0.00 C ATOM 86 O GLU A 8 1.045 1.365 -0.050 1.00 0.00 O ATOM 87 CB GLU A 8 3.794 1.415 -0.311 1.00 0.00 C ATOM 88 CG GLU A 8 3.432 0.990 -1.724 1.00 0.00 C ATOM 89 CD GLU A 8 4.199 -0.237 -2.178 1.00 0.00 C ATOM 90 OE1 GLU A 8 3.725 -1.363 -1.918 1.00 0.00 O ATOM 91 OE2 GLU A 8 5.273 -0.071 -2.793 1.00 0.00 O ATOM 0 H GLU A 8 3.596 2.727 2.185 1.00 0.00 H new ATOM 0 HA GLU A 8 3.055 3.407 -0.640 1.00 0.00 H new ATOM 0 HB2 GLU A 8 4.867 1.598 -0.259 1.00 0.00 H new ATOM 0 HB3 GLU A 8 3.577 0.594 0.373 1.00 0.00 H new ATOM 0 HG2 GLU A 8 2.363 0.785 -1.775 1.00 0.00 H new ATOM 0 HG3 GLU A 8 3.632 1.813 -2.410 1.00 0.00 H new ATOM 98 N ASN A 9 1.000 3.100 1.381 1.00 0.00 N ATOM 99 CA ASN A 9 -0.383 2.876 1.783 1.00 0.00 C ATOM 100 C ASN A 9 -1.029 4.173 2.260 1.00 0.00 C ATOM 101 O ASN A 9 -0.778 4.627 3.377 1.00 0.00 O ATOM 102 CB ASN A 9 -0.450 1.822 2.889 1.00 0.00 C ATOM 103 CG ASN A 9 0.290 0.550 2.522 1.00 0.00 C ATOM 104 OD1 ASN A 9 1.519 0.505 2.549 1.00 0.00 O ATOM 105 ND2 ASN A 9 -0.458 -0.492 2.177 1.00 0.00 N ATOM 0 H ASN A 9 1.448 3.894 1.839 1.00 0.00 H new ATOM 0 HA ASN A 9 -0.934 2.516 0.914 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -0.027 2.234 3.805 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -1.493 1.585 3.098 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -0.016 -1.375 1.921 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -1.475 -0.410 2.169 1.00 0.00 H new ATOM 110 N PHE A 10 -1.859 4.765 1.408 1.00 0.00 N ATOM 111 CA PHE A 10 -2.539 6.010 1.745 1.00 0.00 C ATOM 112 C PHE A 10 -4.042 5.889 1.518 1.00 0.00 C ATOM 113 O PHE A 10 -4.840 6.168 2.414 1.00 0.00 O ATOM 114 CB PHE A 10 -1.977 7.165 0.913 1.00 0.00 C ATOM 115 CG PHE A 10 -1.809 6.833 -0.543 1.00 0.00 C ATOM 116 CD1 PHE A 10 -0.721 6.095 -0.977 1.00 0.00 C ATOM 117 CD2 PHE A 10 -2.740 7.261 -1.475 1.00 0.00 C ATOM 118 CE1 PHE A 10 -0.564 5.788 -2.315 1.00 0.00 C ATOM 119 CE2 PHE A 10 -2.589 6.957 -2.815 1.00 0.00 C ATOM 120 CZ PHE A 10 -1.500 6.220 -3.236 1.00 0.00 C ATOM 0 H PHE A 10 -2.077 4.403 0.480 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.365 6.214 2.801 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -2.640 8.025 1.007 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -1.011 7.461 1.323 1.00 0.00 H new ATOM 0 HD1 PHE A 10 0.013 5.755 -0.262 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -3.593 7.839 -1.151 1.00 0.00 H new ATOM 0 HE1 PHE A 10 0.289 5.211 -2.641 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -3.322 7.296 -3.532 1.00 0.00 H new ATOM 0 HZ PHE A 10 -1.380 5.982 -4.282 1.00 0.00 H new ATOM 130 N VAL A 11 -4.424 5.472 0.315 1.00 0.00 N ATOM 131 CA VAL A 11 -5.833 5.315 -0.027 1.00 0.00 C ATOM 132 C VAL A 11 -6.024 4.246 -1.095 1.00 0.00 C ATOM 133 O VAL A 11 -6.894 3.382 -0.977 1.00 0.00 O ATOM 134 CB VAL A 11 -6.441 6.638 -0.528 1.00 0.00 C ATOM 135 CG1 VAL A 11 -7.947 6.507 -0.691 1.00 0.00 C ATOM 136 CG2 VAL A 11 -6.097 7.777 0.421 1.00 0.00 C ATOM 0 H VAL A 11 -3.778 5.237 -0.439 1.00 0.00 H new ATOM 0 HA VAL A 11 -6.346 5.010 0.885 1.00 0.00 H new ATOM 0 HB VAL A 11 -6.012 6.866 -1.504 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -8.358 7.452 -1.046 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -8.168 5.721 -1.413 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -8.396 6.254 0.269 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -6.535 8.704 0.051 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -6.495 7.558 1.412 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -5.014 7.886 0.481 1.00 0.00 H new ATOM 140 N HIS A 12 -5.207 4.311 -2.139 1.00 0.00 N ATOM 141 CA HIS A 12 -5.285 3.349 -3.233 1.00 0.00 C ATOM 142 C HIS A 12 -4.599 2.036 -2.859 1.00 0.00 C ATOM 143 O HIS A 12 -5.233 0.981 -2.832 1.00 0.00 O ATOM 144 CB HIS A 12 -4.650 3.931 -4.499 1.00 0.00 C ATOM 145 CG HIS A 12 -5.644 4.523 -5.448 1.00 0.00 C ATOM 146 ND1 HIS A 12 -5.492 4.484 -6.818 1.00 0.00 N ATOM 147 CD2 HIS A 12 -6.811 5.170 -5.220 1.00 0.00 C ATOM 148 CE1 HIS A 12 -6.521 5.083 -7.391 1.00 0.00 C ATOM 149 NE2 HIS A 12 -7.336 5.507 -6.443 1.00 0.00 N ATOM 0 H HIS A 12 -4.482 5.020 -2.252 1.00 0.00 H new ATOM 0 HA HIS A 12 -6.338 3.142 -3.426 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -3.930 4.698 -4.215 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -4.094 3.146 -5.011 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -7.248 5.382 -4.255 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -6.670 5.205 -8.454 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -8.214 6.004 -6.595 1.00 0.00 H new ATOM 158 N PRO A 13 -3.287 2.082 -2.564 1.00 0.00 N ATOM 159 CA PRO A 13 -2.521 0.890 -2.193 1.00 0.00 C ATOM 160 C PRO A 13 -2.786 0.441 -0.757 1.00 0.00 C ATOM 161 O PRO A 13 -2.295 -0.602 -0.325 1.00 0.00 O ATOM 162 CB PRO A 13 -1.073 1.350 -2.348 1.00 0.00 C ATOM 163 CG PRO A 13 -1.112 2.814 -2.076 1.00 0.00 C ATOM 164 CD PRO A 13 -2.450 3.298 -2.572 1.00 0.00 C ATOM 0 HA PRO A 13 -2.785 0.029 -2.807 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -0.416 0.834 -1.648 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -0.696 1.143 -3.350 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -0.996 3.015 -1.011 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -0.298 3.327 -2.588 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -2.861 4.072 -1.924 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -2.375 3.726 -3.572 1.00 0.00 H new ATOM 172 N THR A 14 -3.563 1.231 -0.019 1.00 0.00 N ATOM 173 CA THR A 14 -3.886 0.907 1.366 1.00 0.00 C ATOM 174 C THR A 14 -4.560 -0.459 1.464 1.00 0.00 C ATOM 175 O THR A 14 -4.735 -1.149 0.460 1.00 0.00 O ATOM 176 CB THR A 14 -4.795 1.981 1.965 1.00 0.00 C ATOM 177 OG1 THR A 14 -5.003 1.749 3.347 1.00 0.00 O ATOM 178 CG2 THR A 14 -6.155 2.055 1.303 1.00 0.00 C ATOM 0 H THR A 14 -3.979 2.098 -0.358 1.00 0.00 H new ATOM 0 HA THR A 14 -2.954 0.873 1.931 1.00 0.00 H new ATOM 0 HB THR A 14 -4.275 2.924 1.796 1.00 0.00 H new ATOM 0 HG1 THR A 14 -4.144 1.559 3.780 1.00 0.00 H new ATOM 0 HG21 THR A 14 -6.748 2.837 1.777 1.00 0.00 H new ATOM 0 HG22 THR A 14 -6.032 2.283 0.244 1.00 0.00 H new ATOM 0 HG23 THR A 14 -6.665 1.098 1.411 1.00 0.00 H new ATOM 183 N GLY A 15 -4.935 -0.842 2.680 1.00 0.00 N ATOM 184 CA GLY A 15 -5.585 -2.123 2.886 1.00 0.00 C ATOM 185 C GLY A 15 -5.856 -2.407 4.350 1.00 0.00 C ATOM 186 O GLY A 15 -6.941 -2.863 4.711 1.00 0.00 O ATOM 0 H GLY A 15 -4.800 -0.288 3.526 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -6.525 -2.142 2.335 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -4.959 -2.915 2.475 1.00 0.00 H new