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= -0.0709 K(o=-0.071,f=-0.73) USER MOD Single : A 7 ASN : amide:sc= 1.32 K(o=1.3,f=-0.14) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 7 N CYS A 2 8.888 2.503 -9.996 1.00 0.00 N ATOM 8 CA CYS A 2 7.586 2.087 -9.506 1.00 0.00 C ATOM 9 C CYS A 2 6.516 2.235 -10.594 1.00 0.00 C ATOM 10 O CYS A 2 6.574 3.158 -11.403 1.00 0.00 O ATOM 11 CB CYS A 2 7.240 2.883 -8.238 1.00 0.00 C ATOM 12 SG CYS A 2 8.471 2.836 -6.906 1.00 0.00 S ATOM 0 HA CYS A 2 7.617 1.029 -9.245 1.00 0.00 H new ATOM 0 HB2 CYS A 2 7.078 3.924 -8.519 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.295 2.509 -7.845 1.00 0.00 H new ATOM 17 N HIS A 3 5.527 1.337 -10.577 1.00 0.00 N ATOM 18 CA HIS A 3 4.340 1.305 -11.437 1.00 0.00 C ATOM 19 C HIS A 3 3.058 1.236 -10.588 1.00 0.00 C ATOM 20 O HIS A 3 3.113 1.114 -9.365 1.00 0.00 O ATOM 21 CB HIS A 3 4.437 0.147 -12.457 1.00 0.00 C ATOM 22 CG HIS A 3 4.472 -1.250 -11.876 1.00 0.00 C ATOM 23 ND1 HIS A 3 5.479 -1.782 -11.104 1.00 0.00 N ATOM 24 CD2 HIS A 3 3.532 -2.231 -12.053 1.00 0.00 C ATOM 25 CE1 HIS A 3 5.146 -3.049 -10.808 1.00 0.00 C ATOM 26 NE2 HIS A 3 3.970 -3.366 -11.366 1.00 0.00 N ATOM 0 H HIS A 3 5.535 0.560 -9.917 1.00 0.00 H new ATOM 0 HA HIS A 3 4.293 2.231 -12.011 1.00 0.00 H new ATOM 0 HB2 HIS A 3 3.587 0.215 -13.136 1.00 0.00 H new ATOM 0 HB3 HIS A 3 5.336 0.292 -13.056 1.00 0.00 H new ATOM 0 HD2 HIS A 3 2.618 -2.143 -12.621 1.00 0.00 H new ATOM 0 HE1 HIS A 3 5.742 -3.718 -10.205 1.00 0.00 H new ATOM 0 HE2 HIS A 3 3.488 -4.262 -11.302 1.00 0.00 H new ATOM 34 N TRP A 4 1.901 1.307 -11.256 1.00 0.00 N ATOM 35 CA TRP A 4 0.556 1.392 -10.670 1.00 0.00 C ATOM 36 C TRP A 4 -0.326 0.265 -11.205 1.00 0.00 C ATOM 37 O TRP A 4 -0.312 -0.044 -12.397 1.00 0.00 O ATOM 38 CB TRP A 4 -0.074 2.748 -10.991 1.00 0.00 C ATOM 39 CG TRP A 4 0.510 3.908 -10.253 1.00 0.00 C ATOM 40 CD1 TRP A 4 1.571 4.658 -10.628 1.00 0.00 C ATOM 41 CD2 TRP A 4 0.026 4.481 -9.005 1.00 0.00 C ATOM 42 NE1 TRP A 4 1.773 5.656 -9.692 1.00 0.00 N ATOM 43 CE2 TRP A 4 0.807 5.631 -8.706 1.00 0.00 C ATOM 44 CE3 TRP A 4 -1.020 4.157 -8.117 1.00 0.00 C ATOM 45 CZ2 TRP A 4 0.507 6.476 -7.627 1.00 0.00 C ATOM 46 CZ3 TRP A 4 -1.304 4.970 -7.005 1.00 0.00 C ATOM 47 CH2 TRP A 4 -0.568 6.148 -6.783 1.00 0.00 C ATOM 0 H TRP A 4 1.875 1.307 -12.276 1.00 0.00 H new ATOM 0 HA TRP A 4 0.640 1.289 -9.588 1.00 0.00 H new ATOM 0 HB2 TRP A 4 0.023 2.932 -12.061 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -1.140 2.697 -10.771 1.00 0.00 H new ATOM 0 HD1 TRP A 4 2.165 4.503 -11.516 1.00 0.00 H new ATOM 0 HE1 TRP A 4 2.540 6.327 -9.726 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.612 3.271 -8.293 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 1.093 7.365 -7.448 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -2.090 4.689 -6.319 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -0.829 6.801 -5.963 1.00 0.00 H new ATOM 58 N GLU A 5 -1.083 -0.353 -10.300 1.00 0.00 N ATOM 59 CA GLU A 5 -1.959 -1.489 -10.566 1.00 0.00 C ATOM 60 C GLU A 5 -3.340 -1.252 -9.940 1.00 0.00 C ATOM 61 O GLU A 5 -3.511 -1.239 -8.719 1.00 0.00 O ATOM 62 CB GLU A 5 -1.271 -2.793 -10.129 1.00 0.00 C ATOM 63 CG GLU A 5 -0.280 -3.212 -11.231 1.00 0.00 C ATOM 64 CD GLU A 5 0.491 -4.493 -10.921 1.00 0.00 C ATOM 65 OE1 GLU A 5 1.049 -4.580 -9.807 1.00 0.00 O ATOM 66 OE2 GLU A 5 0.528 -5.361 -11.821 1.00 0.00 O ATOM 0 H GLU A 5 -1.102 -0.063 -9.322 1.00 0.00 H new ATOM 0 HA GLU A 5 -2.140 -1.593 -11.636 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -0.748 -2.648 -9.184 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -2.011 -3.576 -9.967 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -0.827 -3.346 -12.164 1.00 0.00 H new ATOM 0 HG3 GLU A 5 0.432 -2.402 -11.392 1.00 0.00 H new ATOM 73 N GLY A 6 -4.319 -0.997 -10.820 1.00 0.00 N ATOM 74 CA GLY A 6 -5.733 -0.727 -10.543 1.00 0.00 C ATOM 75 C GLY A 6 -5.981 0.549 -9.736 1.00 0.00 C ATOM 76 O GLY A 6 -6.473 1.534 -10.275 1.00 0.00 O ATOM 0 H GLY A 6 -4.125 -0.973 -11.821 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -6.270 -0.655 -11.489 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -6.154 -1.574 -10.001 1.00 0.00 H new ATOM 80 N ASN A 7 -5.638 0.524 -8.445 1.00 0.00 N ATOM 81 CA ASN A 7 -5.711 1.676 -7.543 1.00 0.00 C ATOM 82 C ASN A 7 -4.567 1.671 -6.499 1.00 0.00 C ATOM 83 O ASN A 7 -4.659 2.368 -5.486 1.00 0.00 O ATOM 84 CB ASN A 7 -7.135 1.750 -6.937 1.00 0.00 C ATOM 85 CG ASN A 7 -7.593 3.165 -6.578 1.00 0.00 C ATOM 86 OD1 ASN A 7 -8.654 3.610 -6.980 1.00 0.00 O ATOM 87 ND2 ASN A 7 -6.826 3.915 -5.816 1.00 0.00 N ATOM 0 H ASN A 7 -5.293 -0.320 -7.987 1.00 0.00 H new ATOM 0 HA ASN A 7 -5.549 2.598 -8.102 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -7.842 1.321 -7.647 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -7.168 1.131 -6.040 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -7.121 4.859 -5.567 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -5.936 3.552 -5.474 1.00 0.00 H new ATOM 94 N LYS A 8 -3.485 0.904 -6.718 1.00 0.00 N ATOM 95 CA LYS A 8 -2.336 0.823 -5.800 1.00 0.00 C ATOM 96 C LYS A 8 -0.993 0.936 -6.528 1.00 0.00 C ATOM 97 O LYS A 8 -0.931 0.765 -7.742 1.00 0.00 O ATOM 98 CB LYS A 8 -2.413 -0.483 -4.993 1.00 0.00 C ATOM 99 CG LYS A 8 -3.655 -0.499 -4.088 1.00 0.00 C ATOM 100 CD LYS A 8 -3.612 -1.613 -3.042 1.00 0.00 C ATOM 101 CE LYS A 8 -3.631 -2.997 -3.691 1.00 0.00 C ATOM 102 NZ LYS A 8 -3.516 -4.047 -2.668 1.00 0.00 N ATOM 0 H LYS A 8 -3.383 0.317 -7.546 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.391 1.675 -5.122 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.444 -1.334 -5.674 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.515 -0.593 -4.386 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.744 0.463 -3.584 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -4.546 -0.620 -4.704 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.713 -1.508 -2.435 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.464 -1.514 -2.370 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.555 -3.129 -4.253 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.810 -3.083 -4.403 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -3.531 -4.981 -3.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -2.622 -3.930 -2.149 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.314 -3.974 -2.005 1.00 0.00 H new ATOM 116 N LEU A 9 0.065 1.184 -5.751 1.00 0.00 N ATOM 117 CA LEU A 9 1.445 1.452 -6.173 1.00 0.00 C ATOM 118 C LEU A 9 2.338 0.231 -5.887 1.00 0.00 C ATOM 119 O LEU A 9 2.215 -0.382 -4.826 1.00 0.00 O ATOM 120 CB LEU A 9 1.874 2.719 -5.405 1.00 0.00 C ATOM 121 CG LEU A 9 3.234 3.346 -5.773 1.00 0.00 C ATOM 122 CD1 LEU A 9 3.170 4.860 -5.527 1.00 0.00 C ATOM 123 CD2 LEU A 9 4.387 2.808 -4.917 1.00 0.00 C ATOM 0 H LEU A 9 -0.026 1.204 -4.735 1.00 0.00 H new ATOM 0 HA LEU A 9 1.536 1.622 -7.246 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.104 3.477 -5.549 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.890 2.479 -4.342 1.00 0.00 H new ATOM 0 HG LEU A 9 3.421 3.096 -6.817 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.128 5.311 -5.785 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.385 5.296 -6.145 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.951 5.049 -4.476 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.319 3.285 -5.221 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.193 3.026 -3.867 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.470 1.730 -5.054 1.00 0.00 H new ATOM 135 N VAL A 10 3.188 -0.156 -6.851 1.00 0.00 N ATOM 136 CA VAL A 10 4.062 -1.340 -6.788 1.00 0.00 C ATOM 137 C VAL A 10 5.443 -1.019 -7.398 1.00 0.00 C ATOM 138 O VAL A 10 5.518 -0.530 -8.523 1.00 0.00 O ATOM 139 CB VAL A 10 3.402 -2.536 -7.526 1.00 0.00 C ATOM 140 CG1 VAL A 10 4.215 -3.820 -7.308 1.00 0.00 C ATOM 141 CG2 VAL A 10 1.943 -2.821 -7.111 1.00 0.00 C ATOM 0 H VAL A 10 3.290 0.362 -7.724 1.00 0.00 H new ATOM 0 HA VAL A 10 4.204 -1.616 -5.743 1.00 0.00 H new ATOM 0 HB VAL A 10 3.391 -2.239 -8.575 1.00 0.00 H new ATOM 0 HG11 VAL A 10 3.737 -4.647 -7.833 1.00 0.00 H new ATOM 0 HG12 VAL A 10 5.225 -3.681 -7.694 1.00 0.00 H new ATOM 0 HG13 VAL A 10 4.261 -4.045 -6.242 1.00 0.00 H new ATOM 0 HG21 VAL A 10 1.563 -3.672 -7.677 1.00 0.00 H new ATOM 0 HG22 VAL A 10 1.905 -3.048 -6.046 1.00 0.00 H new ATOM 0 HG23 VAL A 10 1.328 -1.945 -7.317 1.00 0.00 H new ATOM 151 N CYS A 11 6.555 -1.298 -6.701 1.00 0.00 N ATOM 152 CA CYS A 11 7.908 -1.073 -7.240 1.00 0.00 C ATOM 153 C CYS A 11 8.662 -2.373 -7.538 1.00 0.00 C ATOM 154 O CYS A 11 8.598 -3.338 -6.784 1.00 0.00 O ATOM 155 CB CYS A 11 8.730 -0.163 -6.318 1.00 0.00 C ATOM 156 SG CYS A 11 7.888 1.313 -5.684 1.00 0.00 S ATOM 0 H CYS A 11 6.545 -1.682 -5.756 1.00 0.00 H new ATOM 0 HA CYS A 11 7.772 -0.568 -8.196 1.00 0.00 H new ATOM 0 HB2 CYS A 11 9.069 -0.755 -5.468 1.00 0.00 H new ATOM 0 HB3 CYS A 11 9.620 0.157 -6.859 1.00 0.00 H new