USER MOD reduce.3.24.130724 H: found=0, std=0, add=77, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 78 hydrogens (5 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 HIS : no HD1:sc= 0 X(o=0,f=-0.18) USER MOD Single : A 7 ASN : amide:sc= 0.155 X(o=0.15,f=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 10.110 0.958 -10.006 1.00 0.00 C HETATM 2 O ACE A 1 9.920 -0.154 -9.521 1.00 0.00 O HETATM 3 CH3 ACE A 1 11.504 1.363 -10.445 1.00 0.00 C HETATM 0 H1 ACE A 1 11.498 1.591 -11.511 1.00 0.00 H new HETATM 0 H2 ACE A 1 11.819 2.245 -9.887 1.00 0.00 H new HETATM 0 H3 ACE A 1 12.198 0.545 -10.253 1.00 0.00 H new ATOM 7 N CYS A 2 9.142 1.863 -10.171 1.00 0.00 N ATOM 8 CA CYS A 2 7.767 1.678 -9.699 1.00 0.00 C ATOM 9 C CYS A 2 6.724 1.958 -10.785 1.00 0.00 C ATOM 10 O CYS A 2 6.978 2.680 -11.747 1.00 0.00 O ATOM 11 CB CYS A 2 7.513 2.574 -8.474 1.00 0.00 C ATOM 12 SG CYS A 2 8.765 2.537 -7.162 1.00 0.00 S ATOM 0 H CYS A 2 9.293 2.755 -10.642 1.00 0.00 H new ATOM 0 HA CYS A 2 7.659 0.629 -9.422 1.00 0.00 H new ATOM 0 HB2 CYS A 2 7.413 3.603 -8.820 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.555 2.290 -8.038 1.00 0.00 H new ATOM 17 N HIS A 3 5.532 1.392 -10.589 1.00 0.00 N ATOM 18 CA HIS A 3 4.362 1.535 -11.446 1.00 0.00 C ATOM 19 C HIS A 3 3.066 1.462 -10.627 1.00 0.00 C ATOM 20 O HIS A 3 3.076 1.227 -9.420 1.00 0.00 O ATOM 21 CB HIS A 3 4.415 0.480 -12.568 1.00 0.00 C ATOM 22 CG HIS A 3 4.442 -0.965 -12.122 1.00 0.00 C ATOM 23 ND1 HIS A 3 5.472 -1.599 -11.462 1.00 0.00 N ATOM 24 CD2 HIS A 3 3.501 -1.915 -12.416 1.00 0.00 C ATOM 25 CE1 HIS A 3 5.162 -2.902 -11.370 1.00 0.00 C ATOM 26 NE2 HIS A 3 3.968 -3.138 -11.929 1.00 0.00 N ATOM 0 H HIS A 3 5.351 0.791 -9.785 1.00 0.00 H new ATOM 0 HA HIS A 3 4.370 2.520 -11.913 1.00 0.00 H new ATOM 0 HB2 HIS A 3 3.549 0.623 -13.215 1.00 0.00 H new ATOM 0 HB3 HIS A 3 5.301 0.668 -13.175 1.00 0.00 H new ATOM 0 HD2 HIS A 3 2.567 -1.749 -12.931 1.00 0.00 H new ATOM 0 HE1 HIS A 3 5.787 -3.653 -10.910 1.00 0.00 H new ATOM 0 HE2 HIS A 3 3.491 -4.038 -11.988 1.00 0.00 H new ATOM 34 N TRP A 4 1.934 1.650 -11.310 1.00 0.00 N ATOM 35 CA TRP A 4 0.594 1.832 -10.753 1.00 0.00 C ATOM 36 C TRP A 4 -0.355 0.787 -11.355 1.00 0.00 C ATOM 37 O TRP A 4 -0.428 0.660 -12.577 1.00 0.00 O ATOM 38 CB TRP A 4 0.140 3.259 -11.071 1.00 0.00 C ATOM 39 CG TRP A 4 0.611 4.315 -10.118 1.00 0.00 C ATOM 40 CD1 TRP A 4 1.639 5.175 -10.308 1.00 0.00 C ATOM 41 CD2 TRP A 4 0.012 4.679 -8.840 1.00 0.00 C ATOM 42 NE1 TRP A 4 1.688 6.070 -9.253 1.00 0.00 N ATOM 43 CE2 TRP A 4 0.670 5.843 -8.347 1.00 0.00 C ATOM 44 CE3 TRP A 4 -1.051 4.159 -8.071 1.00 0.00 C ATOM 45 CZ2 TRP A 4 0.245 6.503 -7.181 1.00 0.00 C ATOM 46 CZ3 TRP A 4 -1.464 4.789 -6.883 1.00 0.00 C ATOM 47 CH2 TRP A 4 -0.835 5.973 -6.452 1.00 0.00 C ATOM 0 H TRP A 4 1.930 1.681 -12.330 1.00 0.00 H new ATOM 0 HA TRP A 4 0.593 1.692 -9.672 1.00 0.00 H new ATOM 0 HB2 TRP A 4 0.487 3.517 -12.072 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -0.950 3.277 -11.096 1.00 0.00 H new ATOM 0 HD1 TRP A 4 2.315 5.165 -11.150 1.00 0.00 H new ATOM 0 HE1 TRP A 4 2.388 6.805 -9.157 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.556 3.263 -8.400 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 0.740 7.404 -6.850 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -2.267 4.363 -6.299 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -1.182 6.475 -5.561 1.00 0.00 H new ATOM 58 N GLU A 5 -1.034 0.002 -10.510 1.00 0.00 N ATOM 59 CA GLU A 5 -1.926 -1.084 -10.943 1.00 0.00 C ATOM 60 C GLU A 5 -3.215 -1.101 -10.114 1.00 0.00 C ATOM 61 O GLU A 5 -3.174 -0.894 -8.901 1.00 0.00 O ATOM 62 CB GLU A 5 -1.224 -2.448 -10.834 1.00 0.00 C ATOM 63 CG GLU A 5 0.129 -2.498 -11.558 1.00 0.00 C ATOM 64 CD GLU A 5 0.609 -3.929 -11.803 1.00 0.00 C ATOM 65 OE1 GLU A 5 0.617 -4.714 -10.829 1.00 0.00 O ATOM 66 OE2 GLU A 5 0.962 -4.213 -12.968 1.00 0.00 O ATOM 0 H GLU A 5 -0.980 0.103 -9.496 1.00 0.00 H new ATOM 0 HA GLU A 5 -2.182 -0.900 -11.987 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -1.073 -2.687 -9.781 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -1.877 -3.218 -11.246 1.00 0.00 H new ATOM 0 HG2 GLU A 5 0.046 -1.977 -12.512 1.00 0.00 H new ATOM 0 HG3 GLU A 5 0.874 -1.964 -10.967 1.00 0.00 H new ATOM 73 N GLY A 6 -4.366 -1.361 -10.748 1.00 0.00 N ATOM 74 CA GLY A 6 -5.690 -1.204 -10.136 1.00 0.00 C ATOM 75 C GLY A 6 -5.857 0.192 -9.519 1.00 0.00 C ATOM 76 O GLY A 6 -6.026 1.175 -10.234 1.00 0.00 O ATOM 0 H GLY A 6 -4.403 -1.690 -11.713 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -6.462 -1.366 -10.888 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -5.830 -1.963 -9.366 1.00 0.00 H new ATOM 80 N ASN A 7 -5.739 0.269 -8.189 1.00 0.00 N ATOM 81 CA ASN A 7 -5.697 1.495 -7.389 1.00 0.00 C ATOM 82 C ASN A 7 -4.510 1.496 -6.390 1.00 0.00 C ATOM 83 O ASN A 7 -4.624 2.063 -5.303 1.00 0.00 O ATOM 84 CB ASN A 7 -7.073 1.678 -6.715 1.00 0.00 C ATOM 85 CG ASN A 7 -7.465 0.485 -5.857 1.00 0.00 C ATOM 86 OD1 ASN A 7 -8.234 -0.373 -6.258 1.00 0.00 O ATOM 87 ND2 ASN A 7 -6.907 0.378 -4.670 1.00 0.00 N ATOM 0 H ASN A 7 -5.666 -0.569 -7.612 1.00 0.00 H new ATOM 0 HA ASN A 7 -5.511 2.356 -8.030 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -7.055 2.576 -6.097 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -7.832 1.835 -7.482 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -7.116 -0.426 -4.079 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -6.265 1.099 -4.341 1.00 0.00 H new ATOM 94 N LYS A 8 -3.400 0.816 -6.727 1.00 0.00 N ATOM 95 CA LYS A 8 -2.236 0.562 -5.862 1.00 0.00 C ATOM 96 C LYS A 8 -0.915 0.903 -6.563 1.00 0.00 C ATOM 97 O LYS A 8 -0.764 0.705 -7.767 1.00 0.00 O ATOM 98 CB LYS A 8 -2.280 -0.924 -5.443 1.00 0.00 C ATOM 99 CG LYS A 8 -1.217 -1.345 -4.408 1.00 0.00 C ATOM 100 CD LYS A 8 -1.540 -2.739 -3.840 1.00 0.00 C ATOM 101 CE LYS A 8 -0.562 -3.238 -2.765 1.00 0.00 C ATOM 102 NZ LYS A 8 0.809 -3.432 -3.272 1.00 0.00 N ATOM 0 H LYS A 8 -3.285 0.409 -7.655 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.284 1.206 -4.984 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.267 -1.141 -5.035 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.161 -1.540 -6.334 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.231 -1.355 -4.874 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.180 -0.616 -3.599 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.544 -2.720 -3.417 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.553 -3.456 -4.661 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -0.541 -2.523 -1.943 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.929 -4.180 -2.359 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.420 -3.769 -2.501 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.800 -4.135 -4.038 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 1.176 -2.529 -3.635 1.00 0.00 H new ATOM 116 N LEU A 9 0.057 1.373 -5.774 1.00 0.00 N ATOM 117 CA LEU A 9 1.445 1.612 -6.172 1.00 0.00 C ATOM 118 C LEU A 9 2.278 0.334 -5.955 1.00 0.00 C ATOM 119 O LEU A 9 2.251 -0.228 -4.858 1.00 0.00 O ATOM 120 CB LEU A 9 1.954 2.808 -5.342 1.00 0.00 C ATOM 121 CG LEU A 9 3.349 3.322 -5.750 1.00 0.00 C ATOM 122 CD1 LEU A 9 3.439 4.833 -5.513 1.00 0.00 C ATOM 123 CD2 LEU A 9 4.470 2.661 -4.941 1.00 0.00 C ATOM 0 H LEU A 9 -0.112 1.607 -4.796 1.00 0.00 H new ATOM 0 HA LEU A 9 1.532 1.854 -7.231 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.239 3.626 -5.431 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.980 2.520 -4.291 1.00 0.00 H new ATOM 0 HG LEU A 9 3.476 3.076 -6.804 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.428 5.189 -5.804 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.681 5.341 -6.109 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.273 5.046 -4.457 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.433 3.055 -5.264 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.328 2.874 -3.881 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.447 1.583 -5.101 1.00 0.00 H new ATOM 135 N VAL A 10 3.002 -0.129 -6.984 1.00 0.00 N ATOM 136 CA VAL A 10 3.892 -1.302 -6.922 1.00 0.00 C ATOM 137 C VAL A 10 5.305 -0.948 -7.417 1.00 0.00 C ATOM 138 O VAL A 10 5.499 -0.557 -8.567 1.00 0.00 O ATOM 139 CB VAL A 10 3.347 -2.526 -7.701 1.00 0.00 C ATOM 140 CG1 VAL A 10 4.049 -3.793 -7.181 1.00 0.00 C ATOM 141 CG2 VAL A 10 1.833 -2.757 -7.578 1.00 0.00 C ATOM 0 H VAL A 10 2.986 0.310 -7.904 1.00 0.00 H new ATOM 0 HA VAL A 10 3.937 -1.589 -5.871 1.00 0.00 H new ATOM 0 HB VAL A 10 3.550 -2.316 -8.751 1.00 0.00 H new ATOM 0 HG11 VAL A 10 3.675 -4.663 -7.720 1.00 0.00 H new ATOM 0 HG12 VAL A 10 5.124 -3.703 -7.337 1.00 0.00 H new ATOM 0 HG13 VAL A 10 3.846 -3.911 -6.117 1.00 0.00 H new ATOM 0 HG21 VAL A 10 1.551 -3.636 -8.158 1.00 0.00 H new ATOM 0 HG22 VAL A 10 1.573 -2.914 -6.531 1.00 0.00 H new ATOM 0 HG23 VAL A 10 1.300 -1.885 -7.957 1.00 0.00 H new ATOM 151 N CYS A 11 6.307 -1.128 -6.552 1.00 0.00 N ATOM 152 CA CYS A 11 7.723 -1.016 -6.908 1.00 0.00 C ATOM 153 C CYS A 11 8.376 -2.395 -7.081 1.00 0.00 C ATOM 154 O CYS A 11 8.040 -3.347 -6.386 1.00 0.00 O ATOM 155 CB CYS A 11 8.458 -0.200 -5.841 1.00 0.00 C ATOM 156 SG CYS A 11 7.905 1.511 -5.627 1.00 0.00 S ATOM 0 H CYS A 11 6.154 -1.359 -5.570 1.00 0.00 H new ATOM 0 HA CYS A 11 7.795 -0.504 -7.868 1.00 0.00 H new ATOM 0 HB2 CYS A 11 8.358 -0.715 -4.886 1.00 0.00 H new ATOM 0 HB3 CYS A 11 9.520 -0.189 -6.088 1.00 0.00 H new HETATM 161 N NH2 A 12 9.349 -2.508 -7.979 1.00 0.00 N TER 164 NH2 A 12