USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 68 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 26 SER OG : rot -40:sc= 0.19 USER MOD Single : A 27 ASN : amide:sc= -3.75! C(o=-3.7!,f=-6.8!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 25 -4.462 -0.036 5.214 1.00 0.00 N ATOM 2 CA GLY A 25 -5.729 0.601 4.900 1.00 0.00 C ATOM 3 C GLY A 25 -6.351 -0.005 3.640 1.00 0.00 C ATOM 4 O GLY A 25 -6.439 -1.225 3.512 1.00 0.00 O ATOM 0 HA2 GLY A 25 -6.415 0.487 5.739 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.576 1.671 4.756 1.00 0.00 H new ATOM 8 N SER A 26 -6.766 0.875 2.742 1.00 0.00 N ATOM 9 CA SER A 26 -7.376 0.443 1.496 1.00 0.00 C ATOM 10 C SER A 26 -6.311 -0.138 0.565 1.00 0.00 C ATOM 11 O SER A 26 -6.632 -0.669 -0.498 1.00 0.00 O ATOM 12 CB SER A 26 -8.109 1.598 0.811 1.00 0.00 C ATOM 13 OG SER A 26 -8.903 1.152 -0.286 1.00 0.00 O ATOM 0 H SER A 26 -6.692 1.886 2.852 1.00 0.00 H new ATOM 0 HA SER A 26 -8.109 -0.331 1.725 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.745 2.104 1.537 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.382 2.330 0.458 1.00 0.00 H new ATOM 0 HG SER A 26 -8.414 0.466 -0.786 1.00 0.00 H new ATOM 18 N ASN A 27 -5.064 -0.018 0.996 1.00 0.00 N ATOM 19 CA ASN A 27 -3.949 -0.523 0.214 1.00 0.00 C ATOM 20 C ASN A 27 -2.676 0.232 0.600 1.00 0.00 C ATOM 21 O ASN A 27 -1.571 -0.287 0.447 1.00 0.00 O ATOM 22 CB ASN A 27 -4.187 -0.315 -1.284 1.00 0.00 C ATOM 23 CG ASN A 27 -4.848 1.039 -1.550 1.00 0.00 C ATOM 24 OD1 ASN A 27 -4.376 2.082 -1.130 1.00 0.00 O ATOM 25 ND2 ASN A 27 -5.964 0.963 -2.270 1.00 0.00 N ATOM 0 H ASN A 27 -4.801 0.422 1.878 1.00 0.00 H new ATOM 0 HA ASN A 27 -3.850 -1.589 0.419 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -3.239 -0.372 -1.818 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -4.819 -1.115 -1.670 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -6.480 1.812 -2.502 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -6.304 0.056 -2.590 1.00 0.00 H new ATOM 31 N LYS A 28 -2.873 1.446 1.093 1.00 0.00 N ATOM 32 CA LYS A 28 -1.755 2.278 1.503 1.00 0.00 C ATOM 33 C LYS A 28 -0.725 1.416 2.235 1.00 0.00 C ATOM 34 O LYS A 28 0.479 1.631 2.099 1.00 0.00 O ATOM 35 CB LYS A 28 -2.248 3.475 2.319 1.00 0.00 C ATOM 36 CG LYS A 28 -3.169 4.367 1.484 1.00 0.00 C ATOM 37 CD LYS A 28 -2.358 5.259 0.541 1.00 0.00 C ATOM 38 CE LYS A 28 -2.790 6.721 0.664 1.00 0.00 C ATOM 39 NZ LYS A 28 -1.612 7.616 0.603 1.00 0.00 N ATOM 0 H LYS A 28 -3.791 1.873 1.218 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.255 2.701 0.632 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -2.780 3.123 3.202 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -1.395 4.055 2.671 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -3.855 3.748 0.905 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -3.778 4.986 2.143 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -1.297 5.169 0.772 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -2.490 4.922 -0.487 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -3.485 6.970 -0.138 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -3.321 6.872 1.604 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -1.923 8.605 0.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -0.963 7.389 1.383 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -1.122 7.484 -0.305 1.00 0.00 H new ATOM 48 N GLY A 29 -1.234 0.459 2.995 1.00 0.00 N ATOM 49 CA GLY A 29 -0.374 -0.436 3.749 1.00 0.00 C ATOM 50 C GLY A 29 0.629 -1.136 2.829 1.00 0.00 C ATOM 51 O GLY A 29 1.811 -1.237 3.157 1.00 0.00 O ATOM 0 H GLY A 29 -2.233 0.283 3.105 1.00 0.00 H new ATOM 0 HA2 GLY A 29 0.160 0.126 4.515 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -0.981 -1.180 4.265 1.00 0.00 H new ATOM 55 N ALA A 30 0.122 -1.601 1.698 1.00 0.00 N ATOM 56 CA ALA A 30 0.958 -2.288 0.729 1.00 0.00 C ATOM 57 C ALA A 30 1.672 -1.255 -0.145 1.00 0.00 C ATOM 58 O ALA A 30 2.773 -1.505 -0.634 1.00 0.00 O ATOM 59 CB ALA A 30 0.101 -3.253 -0.093 1.00 0.00 C ATOM 0 H ALA A 30 -0.859 -1.516 1.430 1.00 0.00 H new ATOM 0 HA ALA A 30 1.722 -2.879 1.233 1.00 0.00 H new ATOM 0 HB1 ALA A 30 0.729 -3.768 -0.820 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -0.361 -3.984 0.570 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -0.676 -2.695 -0.616 1.00 0.00 H new ATOM 65 N ILE A 31 1.017 -0.116 -0.315 1.00 0.00 N ATOM 66 CA ILE A 31 1.576 0.956 -1.121 1.00 0.00 C ATOM 67 C ILE A 31 3.044 1.162 -0.741 1.00 0.00 C ATOM 68 O ILE A 31 3.836 1.643 -1.549 1.00 0.00 O ATOM 69 CB ILE A 31 0.725 2.220 -0.996 1.00 0.00 C ATOM 70 CG1 ILE A 31 -0.668 2.005 -1.594 1.00 0.00 C ATOM 71 CG2 ILE A 31 1.435 3.425 -1.619 1.00 0.00 C ATOM 72 CD1 ILE A 31 -0.581 1.300 -2.948 1.00 0.00 C ATOM 0 H ILE A 31 0.104 0.088 0.092 1.00 0.00 H new ATOM 0 HA ILE A 31 1.555 0.689 -2.178 1.00 0.00 H new ATOM 0 HB ILE A 31 0.592 2.437 0.064 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -1.274 1.411 -0.909 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -1.169 2.966 -1.712 1.00 0.00 H new ATOM 0 HG21 ILE A 31 0.807 4.310 -1.516 1.00 0.00 H new ATOM 0 HG22 ILE A 31 2.384 3.592 -1.109 1.00 0.00 H new ATOM 0 HG23 ILE A 31 1.620 3.232 -2.676 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -1.584 1.160 -3.350 1.00 0.00 H new ATOM 0 HD12 ILE A 31 0.005 1.908 -3.638 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -0.101 0.329 -2.823 1.00 0.00 H new ATOM 83 N ILE A 32 3.361 0.790 0.491 1.00 0.00 N ATOM 84 CA ILE A 32 4.719 0.929 0.989 1.00 0.00 C ATOM 85 C ILE A 32 5.683 0.227 0.029 1.00 0.00 C ATOM 86 O ILE A 32 6.881 0.504 0.034 1.00 0.00 O ATOM 87 CB ILE A 32 4.814 0.428 2.432 1.00 0.00 C ATOM 88 CG1 ILE A 32 4.094 1.379 3.390 1.00 0.00 C ATOM 89 CG2 ILE A 32 6.272 0.200 2.837 1.00 0.00 C ATOM 90 CD1 ILE A 32 4.686 1.291 4.798 1.00 0.00 C ATOM 0 H ILE A 32 2.700 0.392 1.159 1.00 0.00 H new ATOM 0 HA ILE A 32 5.008 1.979 1.021 1.00 0.00 H new ATOM 0 HB ILE A 32 4.308 -0.535 2.495 1.00 0.00 H new ATOM 0 HG12 ILE A 32 4.174 2.402 3.021 1.00 0.00 H new ATOM 0 HG13 ILE A 32 3.032 1.134 3.422 1.00 0.00 H new ATOM 0 HG21 ILE A 32 6.312 -0.156 3.867 1.00 0.00 H new ATOM 0 HG22 ILE A 32 6.721 -0.544 2.178 1.00 0.00 H new ATOM 0 HG23 ILE A 32 6.823 1.137 2.755 1.00 0.00 H new ATOM 0 HD11 ILE A 32 4.156 1.977 5.459 1.00 0.00 H new ATOM 0 HD12 ILE A 32 4.583 0.273 5.173 1.00 0.00 H new ATOM 0 HD13 ILE A 32 5.742 1.560 4.766 1.00 0.00 H new ATOM 101 N GLY A 33 5.124 -0.669 -0.771 1.00 0.00 N ATOM 102 CA GLY A 33 5.919 -1.412 -1.733 1.00 0.00 C ATOM 103 C GLY A 33 6.684 -0.466 -2.661 1.00 0.00 C ATOM 104 O GLY A 33 7.586 -0.890 -3.380 1.00 0.00 O ATOM 0 H GLY A 33 4.130 -0.897 -0.772 1.00 0.00 H new ATOM 0 HA2 GLY A 33 6.622 -2.058 -1.207 1.00 0.00 H new ATOM 0 HA3 GLY A 33 5.270 -2.060 -2.323 1.00 0.00 H new ATOM 108 N LEU A 34 6.294 0.800 -2.613 1.00 0.00 N ATOM 109 CA LEU A 34 6.932 1.810 -3.440 1.00 0.00 C ATOM 110 C LEU A 34 6.597 3.198 -2.890 1.00 0.00 C ATOM 111 O LEU A 34 6.272 4.109 -3.650 1.00 0.00 O ATOM 112 CB LEU A 34 6.548 1.621 -4.909 1.00 0.00 C ATOM 113 CG LEU A 34 7.660 1.869 -5.930 1.00 0.00 C ATOM 114 CD1 LEU A 34 7.513 0.939 -7.136 1.00 0.00 C ATOM 115 CD2 LEU A 34 7.707 3.341 -6.344 1.00 0.00 C ATOM 0 H LEU A 34 5.545 1.149 -2.015 1.00 0.00 H new ATOM 0 HA LEU A 34 8.016 1.704 -3.402 1.00 0.00 H new ATOM 0 HB2 LEU A 34 6.182 0.603 -5.040 1.00 0.00 H new ATOM 0 HB3 LEU A 34 5.718 2.290 -5.136 1.00 0.00 H new ATOM 0 HG LEU A 34 8.615 1.637 -5.458 1.00 0.00 H new ATOM 0 HD11 LEU A 34 8.316 1.135 -7.847 1.00 0.00 H new ATOM 0 HD12 LEU A 34 7.568 -0.098 -6.805 1.00 0.00 H new ATOM 0 HD13 LEU A 34 6.551 1.116 -7.617 1.00 0.00 H new ATOM 0 HD21 LEU A 34 8.506 3.489 -7.070 1.00 0.00 H new ATOM 0 HD22 LEU A 34 6.754 3.624 -6.791 1.00 0.00 H new ATOM 0 HD23 LEU A 34 7.895 3.960 -5.467 1.00 0.00 H new ATOM 126 N MET A 35 6.690 3.316 -1.574 1.00 0.00 N ATOM 127 CA MET A 35 6.400 4.577 -0.914 1.00 0.00 C ATOM 128 C MET A 35 7.162 5.729 -1.574 1.00 0.00 C ATOM 129 O MET A 35 6.603 6.456 -2.395 1.00 0.00 O ATOM 130 CB MET A 35 6.796 4.485 0.561 1.00 0.00 C ATOM 131 CG MET A 35 5.824 5.274 1.441 1.00 0.00 C ATOM 132 SD MET A 35 6.731 6.327 2.561 1.00 0.00 S ATOM 133 CE MET A 35 5.578 7.680 2.718 1.00 0.00 C ATOM 0 H MET A 35 6.962 2.559 -0.947 1.00 0.00 H new ATOM 0 HA MET A 35 5.331 4.773 -1.002 1.00 0.00 H new ATOM 0 HB2 MET A 35 6.809 3.441 0.873 1.00 0.00 H new ATOM 0 HB3 MET A 35 7.807 4.870 0.694 1.00 0.00 H new ATOM 0 HG2 MET A 35 5.163 5.876 0.818 1.00 0.00 H new ATOM 0 HG3 MET A 35 5.192 4.588 2.005 1.00 0.00 H new ATOM 0 HE1 MET A 35 5.991 8.434 3.389 1.00 0.00 H new ATOM 0 HE2 MET A 35 5.402 8.124 1.738 1.00 0.00 H new ATOM 0 HE3 MET A 35 4.636 7.310 3.123 1.00 0.00 H new TER 141 MET A 35