USER MOD reduce.3.24.130724 H: found=0, std=0, add=77, rem=0, adj=1 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 Set 1.1: A 8 LYS NZ :NH3+ 176:sc=-0.00129 (180deg=-0.0173) USER MOD Set 1.2: A 10 HIS : no HD1:sc= 0 X(o=-0.0013,f=-0.0013) USER MOD Single : A 7 ASN : amide:sc= -0.621 K(o=-0.62,f=-0.11) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 9.728 1.799 -10.052 1.00 0.00 C HETATM 2 O ACE A 1 9.898 0.774 -9.393 1.00 0.00 O HETATM 3 CH3 ACE A 1 10.900 2.478 -10.727 1.00 0.00 C HETATM 0 H1 ACE A 1 10.731 2.511 -11.803 1.00 0.00 H new HETATM 0 H2 ACE A 1 11.002 3.494 -10.345 1.00 0.00 H new HETATM 0 H3 ACE A 1 11.813 1.919 -10.520 1.00 0.00 H new ATOM 7 N CYS A 2 8.544 2.388 -10.231 1.00 0.00 N ATOM 8 CA CYS A 2 7.294 1.927 -9.636 1.00 0.00 C ATOM 9 C CYS A 2 6.136 2.014 -10.646 1.00 0.00 C ATOM 10 O CYS A 2 6.117 2.913 -11.486 1.00 0.00 O ATOM 11 CB CYS A 2 6.996 2.773 -8.386 1.00 0.00 C ATOM 12 SG CYS A 2 8.292 2.880 -7.115 1.00 0.00 S ATOM 0 H CYS A 2 8.428 3.220 -10.809 1.00 0.00 H new ATOM 0 HA CYS A 2 7.396 0.880 -9.350 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.762 3.786 -8.714 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.097 2.374 -7.917 1.00 0.00 H new ATOM 17 N VAL A 3 5.160 1.104 -10.539 1.00 0.00 N ATOM 18 CA VAL A 3 3.992 0.978 -11.432 1.00 0.00 C ATOM 19 C VAL A 3 2.675 0.873 -10.656 1.00 0.00 C ATOM 20 O VAL A 3 2.588 0.216 -9.618 1.00 0.00 O ATOM 21 CB VAL A 3 4.114 -0.213 -12.409 1.00 0.00 C ATOM 22 CG1 VAL A 3 5.099 0.101 -13.541 1.00 0.00 C ATOM 23 CG2 VAL A 3 4.530 -1.529 -11.736 1.00 0.00 C ATOM 0 H VAL A 3 5.159 0.404 -9.797 1.00 0.00 H new ATOM 0 HA VAL A 3 3.979 1.898 -12.017 1.00 0.00 H new ATOM 0 HB VAL A 3 3.110 -0.356 -12.809 1.00 0.00 H new ATOM 0 HG11 VAL A 3 5.165 -0.754 -14.213 1.00 0.00 H new ATOM 0 HG12 VAL A 3 4.750 0.972 -14.095 1.00 0.00 H new ATOM 0 HG13 VAL A 3 6.083 0.309 -13.120 1.00 0.00 H new ATOM 0 HG21 VAL A 3 4.594 -2.317 -12.486 1.00 0.00 H new ATOM 0 HG22 VAL A 3 5.502 -1.402 -11.259 1.00 0.00 H new ATOM 0 HG23 VAL A 3 3.790 -1.803 -10.984 1.00 0.00 H new ATOM 33 N TRP A 4 1.651 1.554 -11.179 1.00 0.00 N ATOM 34 CA TRP A 4 0.279 1.584 -10.673 1.00 0.00 C ATOM 35 C TRP A 4 -0.546 0.429 -11.249 1.00 0.00 C ATOM 36 O TRP A 4 -0.867 0.434 -12.437 1.00 0.00 O ATOM 37 CB TRP A 4 -0.381 2.917 -11.056 1.00 0.00 C ATOM 38 CG TRP A 4 -0.059 4.091 -10.186 1.00 0.00 C ATOM 39 CD1 TRP A 4 0.816 5.082 -10.472 1.00 0.00 C ATOM 40 CD2 TRP A 4 -0.663 4.443 -8.904 1.00 0.00 C ATOM 41 NE1 TRP A 4 0.781 6.029 -9.464 1.00 0.00 N ATOM 42 CE2 TRP A 4 -0.117 5.687 -8.474 1.00 0.00 C ATOM 43 CE3 TRP A 4 -1.641 3.844 -8.077 1.00 0.00 C ATOM 44 CZ2 TRP A 4 -0.521 6.313 -7.286 1.00 0.00 C ATOM 45 CZ3 TRP A 4 -2.050 4.458 -6.878 1.00 0.00 C ATOM 46 CH2 TRP A 4 -1.497 5.691 -6.487 1.00 0.00 C ATOM 0 H TRP A 4 1.765 2.130 -12.013 1.00 0.00 H new ATOM 0 HA TRP A 4 0.313 1.480 -9.589 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -0.093 3.160 -12.079 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -1.462 2.776 -11.054 1.00 0.00 H new ATOM 0 HD1 TRP A 4 1.444 5.127 -11.350 1.00 0.00 H new ATOM 0 HE1 TRP A 4 1.349 6.876 -9.454 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -2.081 2.902 -8.369 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -0.090 7.258 -6.989 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -2.792 3.980 -6.255 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -1.823 6.161 -5.571 1.00 0.00 H new ATOM 57 N GLU A 5 -0.949 -0.529 -10.407 1.00 0.00 N ATOM 58 CA GLU A 5 -1.907 -1.569 -10.794 1.00 0.00 C ATOM 59 C GLU A 5 -3.302 -1.203 -10.276 1.00 0.00 C ATOM 60 O GLU A 5 -3.684 -1.550 -9.157 1.00 0.00 O ATOM 61 CB GLU A 5 -1.470 -2.967 -10.326 1.00 0.00 C ATOM 62 CG GLU A 5 -0.403 -3.607 -11.227 1.00 0.00 C ATOM 63 CD GLU A 5 0.968 -2.949 -11.083 1.00 0.00 C ATOM 64 OE1 GLU A 5 1.658 -3.287 -10.097 1.00 0.00 O ATOM 65 OE2 GLU A 5 1.305 -2.128 -11.962 1.00 0.00 O ATOM 0 H GLU A 5 -0.622 -0.605 -9.444 1.00 0.00 H new ATOM 0 HA GLU A 5 -1.940 -1.616 -11.882 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -1.082 -2.897 -9.310 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -2.343 -3.619 -10.290 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -0.319 -4.667 -10.986 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -0.725 -3.541 -12.266 1.00 0.00 H new ATOM 72 N GLY A 6 -4.062 -0.467 -11.098 1.00 0.00 N ATOM 73 CA GLY A 6 -5.456 -0.092 -10.849 1.00 0.00 C ATOM 74 C GLY A 6 -5.647 0.910 -9.707 1.00 0.00 C ATOM 75 O GLY A 6 -6.013 2.056 -9.951 1.00 0.00 O ATOM 0 H GLY A 6 -3.709 -0.105 -11.984 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -5.874 0.332 -11.762 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -6.027 -0.993 -10.625 1.00 0.00 H new ATOM 79 N ASN A 7 -5.425 0.468 -8.464 1.00 0.00 N ATOM 80 CA ASN A 7 -5.720 1.223 -7.243 1.00 0.00 C ATOM 81 C ASN A 7 -4.527 1.378 -6.284 1.00 0.00 C ATOM 82 O ASN A 7 -4.688 2.027 -5.247 1.00 0.00 O ATOM 83 CB ASN A 7 -6.937 0.594 -6.537 1.00 0.00 C ATOM 84 CG ASN A 7 -6.607 -0.677 -5.765 1.00 0.00 C ATOM 85 OD1 ASN A 7 -6.887 -1.782 -6.194 1.00 0.00 O ATOM 86 ND2 ASN A 7 -5.997 -0.550 -4.602 1.00 0.00 N ATOM 0 H ASN A 7 -5.024 -0.451 -8.275 1.00 0.00 H new ATOM 0 HA ASN A 7 -5.952 2.243 -7.551 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -7.366 1.324 -5.851 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -7.701 0.369 -7.281 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -5.758 -1.379 -4.058 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -5.764 0.377 -4.247 1.00 0.00 H new ATOM 93 N LYS A 8 -3.368 0.763 -6.567 1.00 0.00 N ATOM 94 CA LYS A 8 -2.185 0.864 -5.701 1.00 0.00 C ATOM 95 C LYS A 8 -0.886 0.817 -6.512 1.00 0.00 C ATOM 96 O LYS A 8 -0.861 0.356 -7.655 1.00 0.00 O ATOM 97 CB LYS A 8 -2.248 -0.234 -4.617 1.00 0.00 C ATOM 98 CG LYS A 8 -1.499 0.160 -3.328 1.00 0.00 C ATOM 99 CD LYS A 8 -1.621 -0.874 -2.196 1.00 0.00 C ATOM 100 CE LYS A 8 -1.122 -2.277 -2.569 1.00 0.00 C ATOM 101 NZ LYS A 8 0.244 -2.267 -3.120 1.00 0.00 N ATOM 0 H LYS A 8 -3.226 0.186 -7.396 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.187 1.833 -5.203 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.291 -0.443 -4.377 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.821 -1.155 -5.013 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.444 0.305 -3.562 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.882 1.118 -2.975 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.059 -0.518 -1.332 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.665 -0.941 -1.891 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.148 -2.914 -1.685 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.801 -2.717 -3.299 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.556 -3.244 -3.291 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.253 -1.738 -4.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 0.888 -1.811 -2.443 1.00 0.00 H new ATOM 115 N LEU A 9 0.188 1.314 -5.899 1.00 0.00 N ATOM 116 CA LEU A 9 1.533 1.387 -6.459 1.00 0.00 C ATOM 117 C LEU A 9 2.363 0.174 -6.007 1.00 0.00 C ATOM 118 O LEU A 9 2.278 -0.248 -4.854 1.00 0.00 O ATOM 119 CB LEU A 9 2.158 2.712 -5.980 1.00 0.00 C ATOM 120 CG LEU A 9 3.517 3.074 -6.613 1.00 0.00 C ATOM 121 CD1 LEU A 9 3.368 3.382 -8.104 1.00 0.00 C ATOM 122 CD2 LEU A 9 4.118 4.301 -5.924 1.00 0.00 C ATOM 0 H LEU A 9 0.139 1.694 -4.954 1.00 0.00 H new ATOM 0 HA LEU A 9 1.507 1.364 -7.548 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.455 3.520 -6.185 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.282 2.664 -4.898 1.00 0.00 H new ATOM 0 HG LEU A 9 4.173 2.213 -6.485 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.342 3.634 -8.523 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.967 2.508 -8.618 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.688 4.224 -8.235 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.077 4.543 -6.383 1.00 0.00 H new ATOM 0 HD22 LEU A 9 3.440 5.148 -6.032 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.266 4.088 -4.865 1.00 0.00 H new ATOM 134 N HIS A 10 3.204 -0.338 -6.904 1.00 0.00 N ATOM 135 CA HIS A 10 4.227 -1.353 -6.642 1.00 0.00 C ATOM 136 C HIS A 10 5.588 -0.831 -7.114 1.00 0.00 C ATOM 137 O HIS A 10 5.632 -0.077 -8.081 1.00 0.00 O ATOM 138 CB HIS A 10 3.868 -2.636 -7.405 1.00 0.00 C ATOM 139 CG HIS A 10 2.716 -3.401 -6.803 1.00 0.00 C ATOM 140 ND1 HIS A 10 2.818 -4.591 -6.121 1.00 0.00 N ATOM 141 CD2 HIS A 10 1.394 -3.039 -6.814 1.00 0.00 C ATOM 142 CE1 HIS A 10 1.582 -4.934 -5.720 1.00 0.00 C ATOM 143 NE2 HIS A 10 0.684 -4.017 -6.112 1.00 0.00 N ATOM 0 H HIS A 10 3.191 -0.043 -7.880 1.00 0.00 H new ATOM 0 HA HIS A 10 4.275 -1.568 -5.574 1.00 0.00 H new ATOM 0 HB2 HIS A 10 3.622 -2.378 -8.435 1.00 0.00 H new ATOM 0 HB3 HIS A 10 4.744 -3.284 -7.439 1.00 0.00 H new ATOM 0 HD2 HIS A 10 0.977 -2.159 -7.280 1.00 0.00 H new ATOM 0 HE1 HIS A 10 1.344 -5.826 -5.159 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -0.320 -4.031 -5.933 1.00 0.00 H new ATOM 151 N CYS A 11 6.694 -1.263 -6.494 1.00 0.00 N ATOM 152 CA CYS A 11 8.054 -0.870 -6.883 1.00 0.00 C ATOM 153 C CYS A 11 8.964 -2.095 -7.045 1.00 0.00 C ATOM 154 O CYS A 11 8.750 -3.132 -6.423 1.00 0.00 O ATOM 155 CB CYS A 11 8.630 0.104 -5.846 1.00 0.00 C ATOM 156 SG CYS A 11 7.707 1.649 -5.594 1.00 0.00 S ATOM 0 H CYS A 11 6.669 -1.902 -5.700 1.00 0.00 H new ATOM 0 HA CYS A 11 8.005 -0.370 -7.850 1.00 0.00 H new ATOM 0 HB2 CYS A 11 8.697 -0.415 -4.890 1.00 0.00 H new ATOM 0 HB3 CYS A 11 9.648 0.358 -6.143 1.00 0.00 H new HETATM 161 N NH2 A 12 10.010 -1.979 -7.859 1.00 0.00 N TER 164 NH2 A 12