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 Single : A 3 HIS : no HD1:sc= -0.209 X(o=-0.21,f=-0.043) USER MOD Single : A 7 ASN : amide:sc= 0.328 X(o=0.33,f=-0.014) USER MOD Single : A 8 LYS NZ :NH3+ -140:sc= -0.0343 (180deg=-0.826) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 9.656 1.277 -10.195 1.00 0.00 C HETATM 2 O ACE A 1 9.588 0.155 -9.693 1.00 0.00 O HETATM 3 CH3 ACE A 1 10.877 1.686 -10.993 1.00 0.00 C HETATM 0 H1 ACE A 1 10.579 1.937 -12.011 1.00 0.00 H new HETATM 0 H2 ACE A 1 11.342 2.555 -10.527 1.00 0.00 H new HETATM 0 H3 ACE A 1 11.590 0.861 -11.016 1.00 0.00 H new ATOM 7 N CYS A 2 8.660 2.163 -10.142 1.00 0.00 N ATOM 8 CA CYS A 2 7.394 1.925 -9.470 1.00 0.00 C ATOM 9 C CYS A 2 6.242 2.196 -10.439 1.00 0.00 C ATOM 10 O CYS A 2 6.176 3.272 -11.028 1.00 0.00 O ATOM 11 CB CYS A 2 7.288 2.777 -8.197 1.00 0.00 C ATOM 12 SG CYS A 2 8.672 2.671 -7.024 1.00 0.00 S ATOM 0 H CYS A 2 8.718 3.084 -10.576 1.00 0.00 H new ATOM 0 HA CYS A 2 7.337 0.882 -9.159 1.00 0.00 H new ATOM 0 HB2 CYS A 2 7.173 3.819 -8.494 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.376 2.493 -7.673 1.00 0.00 H new ATOM 17 N HIS A 3 5.373 1.200 -10.614 1.00 0.00 N ATOM 18 CA HIS A 3 4.243 1.184 -11.542 1.00 0.00 C ATOM 19 C HIS A 3 2.914 1.093 -10.780 1.00 0.00 C ATOM 20 O HIS A 3 2.882 0.617 -9.647 1.00 0.00 O ATOM 21 CB HIS A 3 4.402 -0.014 -12.496 1.00 0.00 C ATOM 22 CG HIS A 3 4.208 -1.371 -11.850 1.00 0.00 C ATOM 23 ND1 HIS A 3 5.140 -2.070 -11.112 1.00 0.00 N ATOM 24 CD2 HIS A 3 3.078 -2.141 -11.919 1.00 0.00 C ATOM 25 CE1 HIS A 3 4.582 -3.240 -10.757 1.00 0.00 C ATOM 26 NE2 HIS A 3 3.330 -3.325 -11.222 1.00 0.00 N ATOM 0 H HIS A 3 5.443 0.333 -10.081 1.00 0.00 H new ATOM 0 HA HIS A 3 4.232 2.111 -12.116 1.00 0.00 H new ATOM 0 HB2 HIS A 3 3.685 0.091 -13.311 1.00 0.00 H new ATOM 0 HB3 HIS A 3 5.397 0.023 -12.940 1.00 0.00 H new ATOM 0 HD2 HIS A 3 2.158 -1.880 -12.421 1.00 0.00 H new ATOM 0 HE1 HIS A 3 5.076 -4.006 -10.177 1.00 0.00 H new ATOM 0 HE2 HIS A 3 2.684 -4.104 -11.092 1.00 0.00 H new ATOM 34 N TRP A 4 1.803 1.473 -11.416 1.00 0.00 N ATOM 35 CA TRP A 4 0.467 1.350 -10.819 1.00 0.00 C ATOM 36 C TRP A 4 -0.226 0.045 -11.242 1.00 0.00 C ATOM 37 O TRP A 4 -0.068 -0.425 -12.368 1.00 0.00 O ATOM 38 CB TRP A 4 -0.403 2.559 -11.184 1.00 0.00 C ATOM 39 CG TRP A 4 -0.016 3.850 -10.531 1.00 0.00 C ATOM 40 CD1 TRP A 4 0.911 4.729 -10.968 1.00 0.00 C ATOM 41 CD2 TRP A 4 -0.547 4.409 -9.296 1.00 0.00 C ATOM 42 NE1 TRP A 4 0.982 5.793 -10.090 1.00 0.00 N ATOM 43 CE2 TRP A 4 0.111 5.640 -9.032 1.00 0.00 C ATOM 44 CE3 TRP A 4 -1.518 3.984 -8.368 1.00 0.00 C ATOM 45 CZ2 TRP A 4 -0.180 6.417 -7.900 1.00 0.00 C ATOM 46 CZ3 TRP A 4 -1.810 4.740 -7.220 1.00 0.00 C ATOM 47 CH2 TRP A 4 -1.147 5.959 -6.987 1.00 0.00 C ATOM 0 H TRP A 4 1.802 1.873 -12.354 1.00 0.00 H new ATOM 0 HA TRP A 4 0.595 1.323 -9.737 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -0.371 2.695 -12.265 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -1.437 2.334 -10.921 1.00 0.00 H new ATOM 0 HD1 TRP A 4 1.504 4.618 -11.864 1.00 0.00 H new ATOM 0 HE1 TRP A 4 1.603 6.594 -10.210 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -2.048 3.059 -8.542 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 0.331 7.353 -7.732 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -2.546 4.384 -6.514 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -1.380 6.542 -6.108 1.00 0.00 H new ATOM 58 N GLU A 5 -1.067 -0.491 -10.353 1.00 0.00 N ATOM 59 CA GLU A 5 -1.984 -1.608 -10.619 1.00 0.00 C ATOM 60 C GLU A 5 -3.409 -1.220 -10.185 1.00 0.00 C ATOM 61 O GLU A 5 -3.887 -1.655 -9.138 1.00 0.00 O ATOM 62 CB GLU A 5 -1.515 -2.901 -9.921 1.00 0.00 C ATOM 63 CG GLU A 5 -0.284 -3.554 -10.564 1.00 0.00 C ATOM 64 CD GLU A 5 0.021 -4.921 -9.940 1.00 0.00 C ATOM 65 OE1 GLU A 5 0.046 -4.997 -8.691 1.00 0.00 O ATOM 66 OE2 GLU A 5 0.216 -5.877 -10.722 1.00 0.00 O ATOM 0 H GLU A 5 -1.132 -0.149 -9.394 1.00 0.00 H new ATOM 0 HA GLU A 5 -1.987 -1.811 -11.690 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -1.290 -2.676 -8.878 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -2.335 -3.619 -9.922 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -0.451 -3.671 -11.635 1.00 0.00 H new ATOM 0 HG3 GLU A 5 0.579 -2.899 -10.446 1.00 0.00 H new ATOM 73 N GLY A 6 -4.091 -0.374 -10.972 1.00 0.00 N ATOM 74 CA GLY A 6 -5.501 0.031 -10.812 1.00 0.00 C ATOM 75 C GLY A 6 -5.842 0.878 -9.576 1.00 0.00 C ATOM 76 O GLY A 6 -6.506 1.904 -9.690 1.00 0.00 O ATOM 0 H GLY A 6 -3.654 0.070 -11.779 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -5.797 0.591 -11.699 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -6.113 -0.871 -10.785 1.00 0.00 H new ATOM 80 N ASN A 7 -5.433 0.444 -8.385 1.00 0.00 N ATOM 81 CA ASN A 7 -5.712 1.070 -7.088 1.00 0.00 C ATOM 82 C ASN A 7 -4.470 1.199 -6.188 1.00 0.00 C ATOM 83 O ASN A 7 -4.538 1.900 -5.180 1.00 0.00 O ATOM 84 CB ASN A 7 -6.824 0.270 -6.376 1.00 0.00 C ATOM 85 CG ASN A 7 -8.254 0.599 -6.798 1.00 0.00 C ATOM 86 OD1 ASN A 7 -9.201 0.160 -6.171 1.00 0.00 O ATOM 87 ND2 ASN A 7 -8.491 1.367 -7.842 1.00 0.00 N ATOM 0 H ASN A 7 -4.867 -0.399 -8.291 1.00 0.00 H new ATOM 0 HA ASN A 7 -6.040 2.091 -7.280 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -6.649 -0.792 -6.549 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -6.735 0.437 -5.303 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -9.452 1.582 -8.109 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -7.714 1.747 -8.383 1.00 0.00 H new ATOM 94 N LYS A 8 -3.341 0.574 -6.553 1.00 0.00 N ATOM 95 CA LYS A 8 -2.100 0.583 -5.767 1.00 0.00 C ATOM 96 C LYS A 8 -0.897 0.977 -6.620 1.00 0.00 C ATOM 97 O LYS A 8 -0.940 0.853 -7.845 1.00 0.00 O ATOM 98 CB LYS A 8 -1.849 -0.821 -5.174 1.00 0.00 C ATOM 99 CG LYS A 8 -2.976 -1.361 -4.275 1.00 0.00 C ATOM 100 CD LYS A 8 -2.712 -2.781 -3.741 1.00 0.00 C ATOM 101 CE LYS A 8 -2.723 -3.841 -4.851 1.00 0.00 C ATOM 102 NZ LYS A 8 -1.376 -4.094 -5.394 1.00 0.00 N ATOM 0 H LYS A 8 -3.264 0.039 -7.418 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.219 1.319 -4.972 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.692 -1.522 -5.994 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.925 -0.794 -4.596 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.112 -0.684 -3.432 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.910 -1.361 -4.838 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.747 -2.801 -3.234 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.468 -3.032 -2.997 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.135 -4.771 -4.459 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.382 -3.515 -5.656 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.434 -4.209 -6.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.755 -3.291 -5.170 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.988 -4.961 -4.970 1.00 0.00 H new ATOM 116 N LEU A 9 0.173 1.387 -5.937 1.00 0.00 N ATOM 117 CA LEU A 9 1.516 1.614 -6.467 1.00 0.00 C ATOM 118 C LEU A 9 2.381 0.415 -6.047 1.00 0.00 C ATOM 119 O LEU A 9 2.329 0.001 -4.888 1.00 0.00 O ATOM 120 CB LEU A 9 2.069 2.930 -5.882 1.00 0.00 C ATOM 121 CG LEU A 9 3.489 3.284 -6.381 1.00 0.00 C ATOM 122 CD1 LEU A 9 3.481 3.691 -7.857 1.00 0.00 C ATOM 123 CD2 LEU A 9 4.082 4.448 -5.583 1.00 0.00 C ATOM 0 H LEU A 9 0.120 1.581 -4.937 1.00 0.00 H new ATOM 0 HA LEU A 9 1.513 1.702 -7.553 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.390 3.744 -6.137 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.084 2.856 -4.795 1.00 0.00 H new ATOM 0 HG LEU A 9 4.093 2.387 -6.246 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.496 3.933 -8.173 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.100 2.867 -8.460 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.842 4.564 -7.990 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.081 4.674 -5.957 1.00 0.00 H new ATOM 0 HD22 LEU A 9 3.446 5.326 -5.693 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.142 4.174 -4.530 1.00 0.00 H new ATOM 135 N VAL A 10 3.120 -0.172 -6.992 1.00 0.00 N ATOM 136 CA VAL A 10 4.047 -1.281 -6.759 1.00 0.00 C ATOM 137 C VAL A 10 5.432 -0.926 -7.307 1.00 0.00 C ATOM 138 O VAL A 10 5.586 -0.552 -8.472 1.00 0.00 O ATOM 139 CB VAL A 10 3.515 -2.595 -7.373 1.00 0.00 C ATOM 140 CG1 VAL A 10 4.498 -3.750 -7.118 1.00 0.00 C ATOM 141 CG2 VAL A 10 2.148 -3.006 -6.800 1.00 0.00 C ATOM 0 H VAL A 10 3.088 0.120 -7.969 1.00 0.00 H new ATOM 0 HA VAL A 10 4.133 -1.444 -5.685 1.00 0.00 H new ATOM 0 HB VAL A 10 3.407 -2.404 -8.441 1.00 0.00 H new ATOM 0 HG11 VAL A 10 4.105 -4.666 -7.558 1.00 0.00 H new ATOM 0 HG12 VAL A 10 5.461 -3.514 -7.570 1.00 0.00 H new ATOM 0 HG13 VAL A 10 4.625 -3.889 -6.044 1.00 0.00 H new ATOM 0 HG21 VAL A 10 1.822 -3.936 -7.267 1.00 0.00 H new ATOM 0 HG22 VAL A 10 2.234 -3.151 -5.723 1.00 0.00 H new ATOM 0 HG23 VAL A 10 1.418 -2.223 -7.003 1.00 0.00 H new ATOM 151 N CYS A 11 6.466 -1.077 -6.475 1.00 0.00 N ATOM 152 CA CYS A 11 7.861 -0.886 -6.862 1.00 0.00 C ATOM 153 C CYS A 11 8.546 -2.223 -7.164 1.00 0.00 C ATOM 154 O CYS A 11 8.257 -3.241 -6.544 1.00 0.00 O ATOM 155 CB CYS A 11 8.581 -0.119 -5.750 1.00 0.00 C ATOM 156 SG CYS A 11 7.981 1.569 -5.448 1.00 0.00 S ATOM 0 H CYS A 11 6.352 -1.340 -5.496 1.00 0.00 H new ATOM 0 HA CYS A 11 7.905 -0.304 -7.783 1.00 0.00 H new ATOM 0 HB2 CYS A 11 8.493 -0.688 -4.824 1.00 0.00 H new ATOM 0 HB3 CYS A 11 9.642 -0.070 -5.995 1.00 0.00 H new HETATM 161 N NH2 A 12 9.474 -2.227 -8.111 1.00 0.00 N TER 164 NH2 A 12