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 -133:sc= 0.58 USER MOD Single : A 27 ASN : amide:sc= -0.613 X(o=-0.61,f=-0.55) 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 -9.896 1.247 3.413 1.00 0.00 N ATOM 2 CA GLY A 25 -10.068 1.728 2.053 1.00 0.00 C ATOM 3 C GLY A 25 -8.926 1.252 1.154 1.00 0.00 C ATOM 4 O GLY A 25 -9.025 0.203 0.520 1.00 0.00 O ATOM 0 HA2 GLY A 25 -11.020 1.374 1.656 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -10.107 2.817 2.051 1.00 0.00 H new ATOM 8 N SER A 26 -7.864 2.045 1.129 1.00 0.00 N ATOM 9 CA SER A 26 -6.704 1.718 0.319 1.00 0.00 C ATOM 10 C SER A 26 -5.888 0.615 0.996 1.00 0.00 C ATOM 11 O SER A 26 -6.435 -0.201 1.735 1.00 0.00 O ATOM 12 CB SER A 26 -5.832 2.953 0.082 1.00 0.00 C ATOM 13 OG SER A 26 -4.848 2.727 -0.923 1.00 0.00 O ATOM 0 H SER A 26 -7.784 2.914 1.658 1.00 0.00 H new ATOM 0 HA SER A 26 -7.053 1.361 -0.650 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.463 3.792 -0.211 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.341 3.234 1.014 1.00 0.00 H new ATOM 0 HG SER A 26 -3.978 3.051 -0.608 1.00 0.00 H new ATOM 18 N ASN A 27 -4.593 0.626 0.717 1.00 0.00 N ATOM 19 CA ASN A 27 -3.696 -0.365 1.289 1.00 0.00 C ATOM 20 C ASN A 27 -2.340 0.285 1.572 1.00 0.00 C ATOM 21 O ASN A 27 -1.299 -0.264 1.215 1.00 0.00 O ATOM 22 CB ASN A 27 -3.471 -1.527 0.322 1.00 0.00 C ATOM 23 CG ASN A 27 -3.562 -1.057 -1.131 1.00 0.00 C ATOM 24 OD1 ASN A 27 -4.630 -0.813 -1.665 1.00 0.00 O ATOM 25 ND2 ASN A 27 -2.384 -0.948 -1.739 1.00 0.00 N ATOM 0 H ASN A 27 -4.143 1.305 0.103 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.150 -0.742 2.206 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -2.492 -1.971 0.503 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -4.213 -2.305 0.504 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -2.338 -0.644 -2.712 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -1.526 -1.168 -1.233 1.00 0.00 H new ATOM 31 N LYS A 28 -2.397 1.445 2.211 1.00 0.00 N ATOM 32 CA LYS A 28 -1.186 2.175 2.545 1.00 0.00 C ATOM 33 C LYS A 28 -0.124 1.191 3.041 1.00 0.00 C ATOM 34 O LYS A 28 1.064 1.364 2.768 1.00 0.00 O ATOM 35 CB LYS A 28 -1.494 3.298 3.536 1.00 0.00 C ATOM 36 CG LYS A 28 -2.460 4.316 2.928 1.00 0.00 C ATOM 37 CD LYS A 28 -1.729 5.265 1.974 1.00 0.00 C ATOM 38 CE LYS A 28 -2.054 6.724 2.297 1.00 0.00 C ATOM 39 NZ LYS A 28 -3.300 7.141 1.615 1.00 0.00 N ATOM 0 H LYS A 28 -3.263 1.897 2.506 1.00 0.00 H new ATOM 0 HA LYS A 28 -0.780 2.665 1.660 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -1.927 2.878 4.444 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.569 3.797 3.825 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -3.253 3.795 2.391 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -2.937 4.890 3.723 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -0.654 5.103 2.048 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -2.015 5.044 0.946 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -2.163 6.848 3.374 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -1.229 7.364 1.984 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -3.506 8.134 1.845 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -3.183 7.041 0.586 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -4.088 6.541 1.934 1.00 0.00 H new ATOM 48 N GLY A 29 -0.588 0.182 3.763 1.00 0.00 N ATOM 49 CA GLY A 29 0.307 -0.829 4.299 1.00 0.00 C ATOM 50 C GLY A 29 1.130 -1.480 3.186 1.00 0.00 C ATOM 51 O GLY A 29 2.334 -1.682 3.337 1.00 0.00 O ATOM 0 H GLY A 29 -1.573 0.043 3.989 1.00 0.00 H new ATOM 0 HA2 GLY A 29 0.975 -0.377 5.032 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -0.271 -1.591 4.822 1.00 0.00 H new ATOM 55 N ALA A 30 0.447 -1.789 2.093 1.00 0.00 N ATOM 56 CA ALA A 30 1.100 -2.414 0.956 1.00 0.00 C ATOM 57 C ALA A 30 1.752 -1.332 0.091 1.00 0.00 C ATOM 58 O ALA A 30 2.753 -1.587 -0.577 1.00 0.00 O ATOM 59 CB ALA A 30 0.080 -3.246 0.176 1.00 0.00 C ATOM 0 H ALA A 30 -0.551 -1.618 1.971 1.00 0.00 H new ATOM 0 HA ALA A 30 1.887 -3.090 1.289 1.00 0.00 H new ATOM 0 HB1 ALA A 30 0.570 -3.715 -0.677 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -0.334 -4.017 0.826 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -0.723 -2.599 -0.177 1.00 0.00 H new ATOM 65 N ILE A 31 1.159 -0.149 0.134 1.00 0.00 N ATOM 66 CA ILE A 31 1.670 0.973 -0.638 1.00 0.00 C ATOM 67 C ILE A 31 3.188 1.059 -0.459 1.00 0.00 C ATOM 68 O ILE A 31 3.889 1.580 -1.325 1.00 0.00 O ATOM 69 CB ILE A 31 0.933 2.260 -0.264 1.00 0.00 C ATOM 70 CG1 ILE A 31 -0.537 2.191 -0.683 1.00 0.00 C ATOM 71 CG2 ILE A 31 1.639 3.485 -0.849 1.00 0.00 C ATOM 72 CD1 ILE A 31 -0.677 1.641 -2.104 1.00 0.00 C ATOM 0 H ILE A 31 0.330 0.058 0.691 1.00 0.00 H new ATOM 0 HA ILE A 31 1.481 0.823 -1.701 1.00 0.00 H new ATOM 0 HB ILE A 31 0.954 2.364 0.821 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -1.088 1.557 0.012 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -0.981 3.185 -0.628 1.00 0.00 H new ATOM 0 HG21 ILE A 31 1.095 4.387 -0.569 1.00 0.00 H new ATOM 0 HG22 ILE A 31 2.656 3.539 -0.460 1.00 0.00 H new ATOM 0 HG23 ILE A 31 1.670 3.403 -1.935 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -1.732 1.602 -2.377 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -0.146 2.291 -2.800 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -0.254 0.638 -2.149 1.00 0.00 H new ATOM 83 N ILE A 32 3.649 0.539 0.668 1.00 0.00 N ATOM 84 CA ILE A 32 5.071 0.551 0.972 1.00 0.00 C ATOM 85 C ILE A 32 5.839 -0.093 -0.184 1.00 0.00 C ATOM 86 O ILE A 32 7.042 0.119 -0.328 1.00 0.00 O ATOM 87 CB ILE A 32 5.335 -0.106 2.328 1.00 0.00 C ATOM 88 CG1 ILE A 32 4.834 0.778 3.472 1.00 0.00 C ATOM 89 CG2 ILE A 32 6.814 -0.463 2.485 1.00 0.00 C ATOM 90 CD1 ILE A 32 5.599 0.488 4.765 1.00 0.00 C ATOM 0 H ILE A 32 3.064 0.106 1.383 1.00 0.00 H new ATOM 0 HA ILE A 32 5.433 1.575 1.065 1.00 0.00 H new ATOM 0 HB ILE A 32 4.772 -1.039 2.372 1.00 0.00 H new ATOM 0 HG12 ILE A 32 4.952 1.828 3.203 1.00 0.00 H new ATOM 0 HG13 ILE A 32 3.769 0.607 3.629 1.00 0.00 H new ATOM 0 HG21 ILE A 32 6.975 -0.929 3.457 1.00 0.00 H new ATOM 0 HG22 ILE A 32 7.106 -1.158 1.697 1.00 0.00 H new ATOM 0 HG23 ILE A 32 7.417 0.442 2.412 1.00 0.00 H new ATOM 0 HD11 ILE A 32 5.223 1.130 5.562 1.00 0.00 H new ATOM 0 HD12 ILE A 32 5.459 -0.556 5.044 1.00 0.00 H new ATOM 0 HD13 ILE A 32 6.660 0.684 4.612 1.00 0.00 H new ATOM 101 N GLY A 33 5.113 -0.867 -0.977 1.00 0.00 N ATOM 102 CA GLY A 33 5.711 -1.544 -2.115 1.00 0.00 C ATOM 103 C GLY A 33 6.432 -0.549 -3.028 1.00 0.00 C ATOM 104 O GLY A 33 7.211 -0.947 -3.892 1.00 0.00 O ATOM 0 H GLY A 33 4.115 -1.040 -0.854 1.00 0.00 H new ATOM 0 HA2 GLY A 33 6.416 -2.298 -1.765 1.00 0.00 H new ATOM 0 HA3 GLY A 33 4.938 -2.067 -2.679 1.00 0.00 H new ATOM 108 N LEU A 34 6.146 0.725 -2.803 1.00 0.00 N ATOM 109 CA LEU A 34 6.758 1.779 -3.593 1.00 0.00 C ATOM 110 C LEU A 34 6.694 3.096 -2.817 1.00 0.00 C ATOM 111 O LEU A 34 6.353 4.137 -3.379 1.00 0.00 O ATOM 112 CB LEU A 34 6.114 1.852 -4.980 1.00 0.00 C ATOM 113 CG LEU A 34 7.012 2.359 -6.110 1.00 0.00 C ATOM 114 CD1 LEU A 34 6.791 1.551 -7.390 1.00 0.00 C ATOM 115 CD2 LEU A 34 6.812 3.859 -6.337 1.00 0.00 C ATOM 0 H LEU A 34 5.499 1.051 -2.085 1.00 0.00 H new ATOM 0 HA LEU A 34 7.812 1.561 -3.766 1.00 0.00 H new ATOM 0 HB2 LEU A 34 5.756 0.857 -5.245 1.00 0.00 H new ATOM 0 HB3 LEU A 34 5.239 2.500 -4.919 1.00 0.00 H new ATOM 0 HG LEU A 34 8.051 2.214 -5.813 1.00 0.00 H new ATOM 0 HD11 LEU A 34 7.441 1.932 -8.177 1.00 0.00 H new ATOM 0 HD12 LEU A 34 7.023 0.503 -7.203 1.00 0.00 H new ATOM 0 HD13 LEU A 34 5.751 1.642 -7.703 1.00 0.00 H new ATOM 0 HD21 LEU A 34 7.462 4.194 -7.145 1.00 0.00 H new ATOM 0 HD22 LEU A 34 5.773 4.051 -6.603 1.00 0.00 H new ATOM 0 HD23 LEU A 34 7.059 4.401 -5.424 1.00 0.00 H new ATOM 126 N MET A 35 7.026 3.008 -1.537 1.00 0.00 N ATOM 127 CA MET A 35 7.010 4.179 -0.678 1.00 0.00 C ATOM 128 C MET A 35 7.654 3.874 0.677 1.00 0.00 C ATOM 129 O MET A 35 7.577 4.683 1.600 1.00 0.00 O ATOM 130 CB MET A 35 5.567 4.639 -0.466 1.00 0.00 C ATOM 131 CG MET A 35 5.344 6.037 -1.047 1.00 0.00 C ATOM 132 SD MET A 35 5.294 7.242 0.268 1.00 0.00 S ATOM 133 CE MET A 35 3.631 7.857 0.061 1.00 0.00 C ATOM 0 H MET A 35 7.308 2.144 -1.075 1.00 0.00 H new ATOM 0 HA MET A 35 7.584 4.969 -1.163 1.00 0.00 H new ATOM 0 HB2 MET A 35 4.884 3.933 -0.937 1.00 0.00 H new ATOM 0 HB3 MET A 35 5.336 4.643 0.599 1.00 0.00 H new ATOM 0 HG2 MET A 35 6.144 6.282 -1.746 1.00 0.00 H new ATOM 0 HG3 MET A 35 4.411 6.062 -1.610 1.00 0.00 H new ATOM 0 HE1 MET A 35 3.431 8.625 0.809 1.00 0.00 H new ATOM 0 HE2 MET A 35 3.523 8.284 -0.936 1.00 0.00 H new ATOM 0 HE3 MET A 35 2.922 7.038 0.184 1.00 0.00 H new TER 141 MET A 35