USER MOD reduce.3.24.130724 H: found=0, std=0, add=73, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 73 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 3 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 7 ASN : amide:sc= -0.0564 K(o=-0.056,f=-5.1!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 7 N CYS A 2 8.866 2.018 -10.291 1.00 0.00 N ATOM 8 CA CYS A 2 7.578 1.971 -9.615 1.00 0.00 C ATOM 9 C CYS A 2 6.451 2.273 -10.606 1.00 0.00 C ATOM 10 O CYS A 2 6.508 3.273 -11.322 1.00 0.00 O ATOM 11 CB CYS A 2 7.571 2.927 -8.414 1.00 0.00 C ATOM 12 SG CYS A 2 8.932 2.728 -7.225 1.00 0.00 S ATOM 0 HA CYS A 2 7.408 0.967 -9.227 1.00 0.00 H new ATOM 0 HB2 CYS A 2 7.591 3.950 -8.790 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.629 2.801 -7.881 1.00 0.00 H new ATOM 17 N HIS A 3 5.456 1.384 -10.652 1.00 0.00 N ATOM 18 CA HIS A 3 4.276 1.409 -11.522 1.00 0.00 C ATOM 19 C HIS A 3 3.002 1.224 -10.682 1.00 0.00 C ATOM 20 O HIS A 3 3.060 1.195 -9.455 1.00 0.00 O ATOM 21 CB HIS A 3 4.424 0.349 -12.633 1.00 0.00 C ATOM 22 CG HIS A 3 4.328 -1.084 -12.163 1.00 0.00 C ATOM 23 ND1 HIS A 3 5.347 -1.802 -11.578 1.00 0.00 N ATOM 24 CD2 HIS A 3 3.230 -1.903 -12.230 1.00 0.00 C ATOM 25 CE1 HIS A 3 4.878 -3.034 -11.322 1.00 0.00 C ATOM 26 NE2 HIS A 3 3.595 -3.137 -11.690 1.00 0.00 N ATOM 0 H HIS A 3 5.453 0.569 -10.039 1.00 0.00 H new ATOM 0 HA HIS A 3 4.192 2.378 -12.015 1.00 0.00 H new ATOM 0 HB2 HIS A 3 3.654 0.522 -13.385 1.00 0.00 H new ATOM 0 HB3 HIS A 3 5.386 0.491 -13.124 1.00 0.00 H new ATOM 0 HD2 HIS A 3 2.261 -1.641 -12.628 1.00 0.00 H new ATOM 0 HE1 HIS A 3 5.456 -3.832 -10.880 1.00 0.00 H new ATOM 0 HE2 HIS A 3 2.999 -3.959 -11.594 1.00 0.00 H new ATOM 34 N TRP A 4 1.846 1.126 -11.343 1.00 0.00 N ATOM 35 CA TRP A 4 0.513 1.089 -10.721 1.00 0.00 C ATOM 36 C TRP A 4 -0.306 -0.101 -11.239 1.00 0.00 C ATOM 37 O TRP A 4 -0.114 -0.572 -12.359 1.00 0.00 O ATOM 38 CB TRP A 4 -0.202 2.423 -10.993 1.00 0.00 C ATOM 39 CG TRP A 4 0.368 3.648 -10.333 1.00 0.00 C ATOM 40 CD1 TRP A 4 1.366 4.420 -10.825 1.00 0.00 C ATOM 41 CD2 TRP A 4 -0.080 4.311 -9.107 1.00 0.00 C ATOM 42 NE1 TRP A 4 1.596 5.476 -9.965 1.00 0.00 N ATOM 43 CE2 TRP A 4 0.725 5.466 -8.899 1.00 0.00 C ATOM 44 CE3 TRP A 4 -1.123 4.086 -8.183 1.00 0.00 C ATOM 45 CZ2 TRP A 4 0.524 6.343 -7.821 1.00 0.00 C ATOM 46 CZ3 TRP A 4 -1.350 4.968 -7.108 1.00 0.00 C ATOM 47 CH2 TRP A 4 -0.526 6.092 -6.922 1.00 0.00 C ATOM 0 H TRP A 4 1.807 1.068 -12.361 1.00 0.00 H new ATOM 0 HA TRP A 4 0.619 0.954 -9.645 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -0.209 2.590 -12.070 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -1.241 2.321 -10.679 1.00 0.00 H new ATOM 0 HD1 TRP A 4 1.899 4.238 -11.746 1.00 0.00 H new ATOM 0 HE1 TRP A 4 2.323 6.178 -10.103 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.759 3.221 -8.302 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 1.168 7.199 -7.685 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -2.163 4.779 -6.422 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -0.700 6.760 -6.091 1.00 0.00 H new ATOM 58 N GLU A 5 -1.223 -0.581 -10.393 1.00 0.00 N ATOM 59 CA GLU A 5 -2.052 -1.783 -10.605 1.00 0.00 C ATOM 60 C GLU A 5 -3.559 -1.443 -10.626 1.00 0.00 C ATOM 61 O GLU A 5 -4.411 -2.314 -10.465 1.00 0.00 O ATOM 62 CB GLU A 5 -1.696 -2.823 -9.523 1.00 0.00 C ATOM 63 CG GLU A 5 -0.341 -3.515 -9.758 1.00 0.00 C ATOM 64 CD GLU A 5 -0.424 -4.658 -10.773 1.00 0.00 C ATOM 65 OE1 GLU A 5 -1.147 -5.635 -10.476 1.00 0.00 O ATOM 66 OE2 GLU A 5 0.248 -4.550 -11.822 1.00 0.00 O ATOM 0 H GLU A 5 -1.420 -0.126 -9.502 1.00 0.00 H new ATOM 0 HA GLU A 5 -1.837 -2.208 -11.585 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -1.680 -2.332 -8.550 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -2.480 -3.580 -9.486 1.00 0.00 H new ATOM 0 HG2 GLU A 5 0.382 -2.778 -10.107 1.00 0.00 H new ATOM 0 HG3 GLU A 5 0.032 -3.904 -8.810 1.00 0.00 H new ATOM 73 N GLY A 6 -3.885 -0.155 -10.822 1.00 0.00 N ATOM 74 CA GLY A 6 -5.246 0.390 -10.954 1.00 0.00 C ATOM 75 C GLY A 6 -5.943 0.723 -9.628 1.00 0.00 C ATOM 76 O GLY A 6 -7.110 1.100 -9.623 1.00 0.00 O ATOM 0 H GLY A 6 -3.171 0.570 -10.896 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -5.202 1.294 -11.561 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -5.858 -0.329 -11.498 1.00 0.00 H new ATOM 80 N ASN A 7 -5.238 0.555 -8.508 1.00 0.00 N ATOM 81 CA ASN A 7 -5.752 0.610 -7.136 1.00 0.00 C ATOM 82 C ASN A 7 -4.678 1.118 -6.157 1.00 0.00 C ATOM 83 O ASN A 7 -4.974 1.945 -5.297 1.00 0.00 O ATOM 84 CB ASN A 7 -6.264 -0.801 -6.757 1.00 0.00 C ATOM 85 CG ASN A 7 -5.365 -1.907 -7.306 1.00 0.00 C ATOM 86 OD1 ASN A 7 -4.156 -1.902 -7.129 1.00 0.00 O ATOM 87 ND2 ASN A 7 -5.907 -2.797 -8.107 1.00 0.00 N ATOM 0 H ASN A 7 -4.236 0.366 -8.534 1.00 0.00 H new ATOM 0 HA ASN A 7 -6.576 1.321 -7.073 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -6.320 -0.886 -5.672 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -7.276 -0.934 -7.140 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -5.318 -3.483 -8.580 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -6.916 -2.802 -8.255 1.00 0.00 H new ATOM 94 N LYS A 8 -3.435 0.637 -6.301 1.00 0.00 N ATOM 95 CA LYS A 8 -2.264 0.986 -5.493 1.00 0.00 C ATOM 96 C LYS A 8 -0.990 1.076 -6.362 1.00 0.00 C ATOM 97 O LYS A 8 -1.013 0.725 -7.548 1.00 0.00 O ATOM 98 CB LYS A 8 -2.163 -0.074 -4.374 1.00 0.00 C ATOM 99 CG LYS A 8 -1.436 0.413 -3.110 1.00 0.00 C ATOM 100 CD LYS A 8 -1.290 -0.708 -2.074 1.00 0.00 C ATOM 101 CE LYS A 8 -0.164 -1.684 -2.431 1.00 0.00 C ATOM 102 NZ LYS A 8 -0.222 -2.883 -1.578 1.00 0.00 N ATOM 0 H LYS A 8 -3.210 -0.044 -7.026 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.368 1.976 -5.048 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.168 -0.395 -4.101 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.644 -0.950 -4.764 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.450 0.790 -3.380 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.986 1.245 -2.671 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.093 -0.272 -1.095 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.230 -1.254 -1.997 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -0.246 -1.973 -3.479 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.801 -1.193 -2.310 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.549 -3.531 -1.837 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.121 -2.605 -0.581 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.136 -3.361 -1.713 1.00 0.00 H new ATOM 116 N LEU A 9 0.100 1.553 -5.750 1.00 0.00 N ATOM 117 CA LEU A 9 1.468 1.638 -6.271 1.00 0.00 C ATOM 118 C LEU A 9 2.250 0.332 -6.005 1.00 0.00 C ATOM 119 O LEU A 9 2.117 -0.250 -4.926 1.00 0.00 O ATOM 120 CB LEU A 9 2.133 2.833 -5.546 1.00 0.00 C ATOM 121 CG LEU A 9 3.616 3.098 -5.886 1.00 0.00 C ATOM 122 CD1 LEU A 9 3.760 3.840 -7.216 1.00 0.00 C ATOM 123 CD2 LEU A 9 4.299 3.925 -4.793 1.00 0.00 C ATOM 0 H LEU A 9 0.043 1.919 -4.800 1.00 0.00 H new ATOM 0 HA LEU A 9 1.465 1.780 -7.352 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.563 3.733 -5.776 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.052 2.670 -4.471 1.00 0.00 H new ATOM 0 HG LEU A 9 4.096 2.122 -5.960 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.816 4.010 -7.425 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.324 3.241 -8.016 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.243 4.798 -7.156 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.342 4.094 -5.063 1.00 0.00 H new ATOM 0 HD22 LEU A 9 3.791 4.884 -4.691 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.252 3.387 -3.846 1.00 0.00 H new ATOM 135 N VAL A 10 3.082 -0.101 -6.967 1.00 0.00 N ATOM 136 CA VAL A 10 4.026 -1.232 -6.851 1.00 0.00 C ATOM 137 C VAL A 10 5.425 -0.870 -7.385 1.00 0.00 C ATOM 138 O VAL A 10 5.570 -0.461 -8.539 1.00 0.00 O ATOM 139 CB VAL A 10 3.495 -2.478 -7.606 1.00 0.00 C ATOM 140 CG1 VAL A 10 4.500 -3.646 -7.575 1.00 0.00 C ATOM 141 CG2 VAL A 10 2.181 -2.995 -6.999 1.00 0.00 C ATOM 0 H VAL A 10 3.119 0.343 -7.884 1.00 0.00 H new ATOM 0 HA VAL A 10 4.111 -1.461 -5.789 1.00 0.00 H new ATOM 0 HB VAL A 10 3.336 -2.147 -8.632 1.00 0.00 H new ATOM 0 HG11 VAL A 10 4.086 -4.497 -8.116 1.00 0.00 H new ATOM 0 HG12 VAL A 10 5.433 -3.336 -8.046 1.00 0.00 H new ATOM 0 HG13 VAL A 10 4.693 -3.932 -6.541 1.00 0.00 H new ATOM 0 HG21 VAL A 10 1.842 -3.868 -7.556 1.00 0.00 H new ATOM 0 HG22 VAL A 10 2.345 -3.270 -5.957 1.00 0.00 H new ATOM 0 HG23 VAL A 10 1.423 -2.213 -7.053 1.00 0.00 H new ATOM 151 N CYS A 11 6.472 -1.021 -6.556 1.00 0.00 N ATOM 152 CA CYS A 11 7.873 -0.937 -6.992 1.00 0.00 C ATOM 153 C CYS A 11 8.456 -2.347 -7.159 1.00 0.00 C ATOM 154 O CYS A 11 8.494 -3.131 -6.216 1.00 0.00 O ATOM 155 CB CYS A 11 8.731 -0.111 -6.029 1.00 0.00 C ATOM 156 SG CYS A 11 8.183 1.589 -5.703 1.00 0.00 S ATOM 0 H CYS A 11 6.367 -1.206 -5.558 1.00 0.00 H new ATOM 0 HA CYS A 11 7.889 -0.423 -7.953 1.00 0.00 H new ATOM 0 HB2 CYS A 11 8.781 -0.641 -5.078 1.00 0.00 H new ATOM 0 HB3 CYS A 11 9.746 -0.071 -6.426 1.00 0.00 H new