USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 77 hydrogens (9 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 NoAdj-H: A 10 HYP H : A 10 HYP N : A 9 HIS C :(H bumps) USER MOD Single : A 1 VAL N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 HIS : no HD1:sc= -0.0613 K(o=-0.061,f=-0.69) USER MOD Single : A 10 HYP OD1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 11.768 10.945 6.508 1.00 0.00 N ATOM 2 CA VAL A 1 12.102 10.569 5.101 1.00 0.00 C ATOM 3 C VAL A 1 10.820 10.355 4.225 1.00 0.00 C ATOM 4 O VAL A 1 9.827 9.778 4.681 1.00 0.00 O ATOM 5 CB VAL A 1 13.134 9.387 5.088 1.00 0.00 C ATOM 6 CG1 VAL A 1 12.582 8.002 5.498 1.00 0.00 C ATOM 7 CG2 VAL A 1 13.858 9.235 3.739 1.00 0.00 C ATOM 0 H1 VAL A 1 12.646 11.076 7.050 1.00 0.00 H new ATOM 0 H2 VAL A 1 11.224 11.831 6.511 1.00 0.00 H new ATOM 0 H3 VAL A 1 11.202 10.190 6.944 1.00 0.00 H new ATOM 0 HA VAL A 1 12.604 11.404 4.611 1.00 0.00 H new ATOM 0 HB VAL A 1 13.834 9.697 5.864 1.00 0.00 H new ATOM 0 HG11 VAL A 1 13.382 7.263 5.452 1.00 0.00 H new ATOM 0 HG12 VAL A 1 12.192 8.052 6.515 1.00 0.00 H new ATOM 0 HG13 VAL A 1 11.782 7.713 4.816 1.00 0.00 H new ATOM 0 HG21 VAL A 1 14.558 8.401 3.794 1.00 0.00 H new ATOM 0 HG22 VAL A 1 13.127 9.044 2.953 1.00 0.00 H new ATOM 0 HG23 VAL A 1 14.403 10.152 3.513 1.00 0.00 H new ATOM 18 N CYS A 2 10.837 10.769 2.949 1.00 0.00 N ATOM 19 CA CYS A 2 9.766 10.396 1.979 1.00 0.00 C ATOM 20 C CYS A 2 9.940 8.978 1.327 1.00 0.00 C ATOM 21 O CYS A 2 9.043 8.138 1.424 1.00 0.00 O ATOM 22 CB CYS A 2 9.593 11.575 1.001 1.00 0.00 C ATOM 23 SG CYS A 2 11.116 12.019 0.147 1.00 0.00 S ATOM 0 H CYS A 2 11.570 11.359 2.555 1.00 0.00 H new ATOM 0 HA CYS A 2 8.823 10.249 2.505 1.00 0.00 H new ATOM 0 HB2 CYS A 2 8.832 11.318 0.264 1.00 0.00 H new ATOM 0 HB3 CYS A 2 9.226 12.442 1.549 1.00 0.00 H new ATOM 28 N CYS A 3 11.094 8.686 0.710 1.00 0.00 N ATOM 29 CA CYS A 3 11.326 7.426 -0.048 1.00 0.00 C ATOM 30 C CYS A 3 11.586 6.117 0.778 1.00 0.00 C ATOM 31 O CYS A 3 11.038 5.070 0.428 1.00 0.00 O ATOM 32 CB CYS A 3 12.445 7.734 -1.070 1.00 0.00 C ATOM 33 SG CYS A 3 14.093 7.752 -0.324 1.00 0.00 S ATOM 0 H CYS A 3 11.900 9.311 0.716 1.00 0.00 H new ATOM 0 HA CYS A 3 10.386 7.155 -0.528 1.00 0.00 H new ATOM 0 HB2 CYS A 3 12.420 6.989 -1.865 1.00 0.00 H new ATOM 0 HB3 CYS A 3 12.251 8.701 -1.534 1.00 0.00 H new ATOM 38 N GLY A 4 12.445 6.162 1.815 1.00 0.00 N ATOM 39 CA GLY A 4 12.995 4.947 2.488 1.00 0.00 C ATOM 40 C GLY A 4 14.534 4.942 2.606 1.00 0.00 C ATOM 41 O GLY A 4 15.063 5.003 3.717 1.00 0.00 O ATOM 0 H GLY A 4 12.783 7.036 2.217 1.00 0.00 H new ATOM 0 HA2 GLY A 4 12.563 4.869 3.486 1.00 0.00 H new ATOM 0 HA3 GLY A 4 12.680 4.063 1.934 1.00 0.00 H new ATOM 45 N TYR A 5 15.251 4.904 1.471 1.00 0.00 N ATOM 46 CA TYR A 5 16.726 5.123 1.419 1.00 0.00 C ATOM 47 C TYR A 5 17.180 6.534 1.944 1.00 0.00 C ATOM 48 O TYR A 5 16.651 7.569 1.523 1.00 0.00 O ATOM 49 CB TYR A 5 17.151 4.832 -0.051 1.00 0.00 C ATOM 50 CG TYR A 5 18.617 5.116 -0.417 1.00 0.00 C ATOM 51 CD1 TYR A 5 19.664 4.613 0.363 1.00 0.00 C ATOM 52 CD2 TYR A 5 18.908 5.968 -1.486 1.00 0.00 C ATOM 53 CE1 TYR A 5 20.974 4.999 0.107 1.00 0.00 C ATOM 54 CE2 TYR A 5 20.224 6.332 -1.752 1.00 0.00 C ATOM 55 CZ TYR A 5 21.255 5.861 -0.946 1.00 0.00 C ATOM 56 OH TYR A 5 22.537 6.291 -1.158 1.00 0.00 O ATOM 0 H TYR A 5 14.835 4.721 0.558 1.00 0.00 H new ATOM 0 HA TYR A 5 17.237 4.449 2.107 1.00 0.00 H new ATOM 0 HB2 TYR A 5 16.945 3.783 -0.263 1.00 0.00 H new ATOM 0 HB3 TYR A 5 16.515 5.422 -0.712 1.00 0.00 H new ATOM 0 HD1 TYR A 5 19.453 3.923 1.166 1.00 0.00 H new ATOM 0 HD2 TYR A 5 18.109 6.345 -2.107 1.00 0.00 H new ATOM 0 HE1 TYR A 5 21.776 4.628 0.728 1.00 0.00 H new ATOM 0 HE2 TYR A 5 20.446 6.982 -2.586 1.00 0.00 H new ATOM 0 HH TYR A 5 22.558 6.887 -1.936 1.00 0.00 H new ATOM 66 N LYS A 6 18.178 6.572 2.843 1.00 0.00 N ATOM 67 CA LYS A 6 18.497 7.808 3.616 1.00 0.00 C ATOM 68 C LYS A 6 19.333 8.946 2.912 1.00 0.00 C ATOM 69 O LYS A 6 19.677 9.930 3.574 1.00 0.00 O ATOM 70 CB LYS A 6 19.079 7.370 4.991 1.00 0.00 C ATOM 71 CG LYS A 6 18.186 6.461 5.876 1.00 0.00 C ATOM 72 CD LYS A 6 16.941 7.141 6.483 1.00 0.00 C ATOM 73 CE LYS A 6 15.982 6.093 7.066 1.00 0.00 C ATOM 74 NZ LYS A 6 15.029 6.716 8.003 1.00 0.00 N ATOM 0 H LYS A 6 18.778 5.776 3.059 1.00 0.00 H new ATOM 0 HA LYS A 6 17.552 8.340 3.726 1.00 0.00 H new ATOM 0 HB2 LYS A 6 20.019 6.849 4.810 1.00 0.00 H new ATOM 0 HB3 LYS A 6 19.317 8.269 5.560 1.00 0.00 H new ATOM 0 HG2 LYS A 6 17.859 5.610 5.278 1.00 0.00 H new ATOM 0 HG3 LYS A 6 18.794 6.064 6.689 1.00 0.00 H new ATOM 0 HD2 LYS A 6 17.245 7.838 7.264 1.00 0.00 H new ATOM 0 HD3 LYS A 6 16.429 7.724 5.718 1.00 0.00 H new ATOM 0 HE2 LYS A 6 15.437 5.604 6.259 1.00 0.00 H new ATOM 0 HE3 LYS A 6 16.552 5.319 7.581 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 14.391 5.988 8.384 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 15.551 7.162 8.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 14.472 7.437 7.503 1.00 0.00 H new ATOM 87 N LEU A 7 19.550 8.917 1.584 1.00 0.00 N ATOM 88 CA LEU A 7 19.902 10.133 0.783 1.00 0.00 C ATOM 89 C LEU A 7 18.736 11.164 0.497 1.00 0.00 C ATOM 90 O LEU A 7 18.999 12.315 0.142 1.00 0.00 O ATOM 91 CB LEU A 7 20.515 9.563 -0.526 1.00 0.00 C ATOM 92 CG LEU A 7 21.316 10.530 -1.427 1.00 0.00 C ATOM 93 CD1 LEU A 7 22.644 10.949 -0.778 1.00 0.00 C ATOM 94 CD2 LEU A 7 21.613 9.840 -2.764 1.00 0.00 C ATOM 0 H LEU A 7 19.490 8.064 1.028 1.00 0.00 H new ATOM 0 HA LEU A 7 20.585 10.756 1.361 1.00 0.00 H new ATOM 0 HB2 LEU A 7 21.171 8.736 -0.256 1.00 0.00 H new ATOM 0 HB3 LEU A 7 19.703 9.145 -1.122 1.00 0.00 H new ATOM 0 HG LEU A 7 20.714 11.426 -1.576 1.00 0.00 H new ATOM 0 HD11 LEU A 7 23.176 11.628 -1.444 1.00 0.00 H new ATOM 0 HD12 LEU A 7 22.444 11.451 0.169 1.00 0.00 H new ATOM 0 HD13 LEU A 7 23.256 10.065 -0.598 1.00 0.00 H new ATOM 0 HD21 LEU A 7 22.178 10.517 -3.405 1.00 0.00 H new ATOM 0 HD22 LEU A 7 22.197 8.937 -2.586 1.00 0.00 H new ATOM 0 HD23 LEU A 7 20.675 9.575 -3.253 1.00 0.00 H new ATOM 106 N CYS A 8 17.463 10.763 0.640 1.00 0.00 N ATOM 107 CA CYS A 8 16.269 11.594 0.325 1.00 0.00 C ATOM 108 C CYS A 8 16.039 12.935 1.110 1.00 0.00 C ATOM 109 O CYS A 8 15.694 13.935 0.475 1.00 0.00 O ATOM 110 CB CYS A 8 15.077 10.616 0.455 1.00 0.00 C ATOM 111 SG CYS A 8 15.131 9.379 -0.858 1.00 0.00 S ATOM 0 H CYS A 8 17.220 9.834 0.984 1.00 0.00 H new ATOM 0 HA CYS A 8 16.412 12.015 -0.670 1.00 0.00 H new ATOM 0 HB2 CYS A 8 15.106 10.125 1.428 1.00 0.00 H new ATOM 0 HB3 CYS A 8 14.138 11.168 0.405 1.00 0.00 H new ATOM 116 N HIS A 9 16.167 12.984 2.448 1.00 0.00 N ATOM 117 CA HIS A 9 15.725 14.155 3.255 1.00 0.00 C ATOM 118 C HIS A 9 16.781 15.327 3.317 1.00 0.00 C ATOM 119 O HIS A 9 17.970 15.031 3.484 1.00 0.00 O ATOM 120 CB HIS A 9 15.259 13.621 4.644 1.00 0.00 C ATOM 121 CG HIS A 9 13.915 14.169 5.104 1.00 0.00 C ATOM 122 ND1 HIS A 9 12.746 14.038 4.364 1.00 0.00 N ATOM 123 CD2 HIS A 9 13.659 14.805 6.321 1.00 0.00 C ATOM 124 CE1 HIS A 9 11.867 14.632 5.223 1.00 0.00 C ATOM 125 NE2 HIS A 9 12.316 15.124 6.413 1.00 0.00 N ATOM 0 H HIS A 9 16.572 12.229 3.002 1.00 0.00 H new ATOM 0 HA HIS A 9 14.883 14.643 2.765 1.00 0.00 H new ATOM 0 HB2 HIS A 9 15.200 12.533 4.602 1.00 0.00 H new ATOM 0 HB3 HIS A 9 16.015 13.870 5.389 1.00 0.00 H new ATOM 0 HD2 HIS A 9 14.400 15.016 7.078 1.00 0.00 H new ATOM 0 HE1 HIS A 9 10.822 14.712 4.962 1.00 0.00 H new ATOM 0 HE2 HIS A 9 11.806 15.595 7.160 1.00 0.00 H new HETATM 133 N HYP A 10 16.443 16.644 3.158 1.00 0.00 N HETATM 134 CA HYP A 10 15.046 17.164 3.100 1.00 0.00 C HETATM 135 C HYP A 10 14.263 16.899 1.768 1.00 0.00 C HETATM 136 O HYP A 10 14.824 16.629 0.699 1.00 0.00 O HETATM 137 CB HYP A 10 15.262 18.663 3.387 1.00 0.00 C HETATM 138 CG HYP A 10 16.633 18.965 2.798 1.00 0.00 C HETATM 139 CD HYP A 10 17.454 17.724 3.154 1.00 0.00 C HETATM 140 OD1 HYP A 10 17.171 20.149 3.367 1.00 0.00 O HETATM 0 HD23 HYP A 10 17.939 17.826 4.125 1.00 0.00 H new HETATM 0 HD22 HYP A 10 18.241 17.537 2.423 1.00 0.00 H new HETATM 0 HG HYP A 10 16.617 19.150 1.724 1.00 0.00 H new HETATM 0 HD1 HYP A 10 18.053 20.327 2.978 1.00 0.00 H new HETATM 0 HB3 HYP A 10 14.487 19.273 2.923 1.00 0.00 H new HETATM 0 HB2 HYP A 10 15.234 18.871 4.457 1.00 0.00 H new HETATM 0 HA HYP A 10 14.394 16.650 3.806 1.00 0.00 H new ATOM 148 N CYS A 11 12.931 16.891 1.883 1.00 0.00 N ATOM 149 CA CYS A 11 12.055 16.331 0.820 1.00 0.00 C ATOM 150 C CYS A 11 10.782 17.190 0.604 1.00 0.00 C ATOM 151 O CYS A 11 9.842 17.216 1.398 1.00 0.00 O ATOM 152 CB CYS A 11 11.763 14.861 1.188 1.00 0.00 C ATOM 153 SG CYS A 11 11.076 13.985 -0.224 1.00 0.00 S ATOM 0 H CYS A 11 12.428 17.260 2.690 1.00 0.00 H new ATOM 0 HA CYS A 11 12.555 16.357 -0.148 1.00 0.00 H new ATOM 0 HB2 CYS A 11 12.681 14.372 1.516 1.00 0.00 H new ATOM 0 HB3 CYS A 11 11.065 14.821 2.024 1.00 0.00 H new HETATM 158 N NH2 A 12 10.788 17.893 -0.573 1.00 0.00 N TER 161 NH2 A 12