USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=2 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 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= 0.134 X(o=0.13,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 MET CE :methyl 147:sc= -0.161 (180deg=-0.925) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 25 -8.514 -1.371 -3.028 1.00 0.00 N ATOM 2 CA GLY A 25 -8.786 -0.645 -1.800 1.00 0.00 C ATOM 3 C GLY A 25 -7.552 0.133 -1.338 1.00 0.00 C ATOM 4 O GLY A 25 -6.458 -0.060 -1.867 1.00 0.00 O ATOM 0 HA2 GLY A 25 -9.617 0.043 -1.957 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -9.093 -1.343 -1.021 1.00 0.00 H new ATOM 8 N SER A 26 -7.769 0.997 -0.357 1.00 0.00 N ATOM 9 CA SER A 26 -6.688 1.804 0.183 1.00 0.00 C ATOM 10 C SER A 26 -5.884 0.992 1.199 1.00 0.00 C ATOM 11 O SER A 26 -6.305 0.831 2.343 1.00 0.00 O ATOM 12 CB SER A 26 -7.226 3.083 0.830 1.00 0.00 C ATOM 13 OG SER A 26 -6.198 4.046 1.042 1.00 0.00 O ATOM 0 H SER A 26 -8.678 1.156 0.078 1.00 0.00 H new ATOM 0 HA SER A 26 -6.033 2.093 -0.639 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.000 3.513 0.195 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.695 2.838 1.783 1.00 0.00 H new ATOM 0 HG SER A 26 -6.581 4.848 1.455 1.00 0.00 H new ATOM 18 N ASN A 27 -4.740 0.501 0.744 1.00 0.00 N ATOM 19 CA ASN A 27 -3.873 -0.292 1.600 1.00 0.00 C ATOM 20 C ASN A 27 -2.548 0.445 1.798 1.00 0.00 C ATOM 21 O ASN A 27 -1.489 -0.065 1.435 1.00 0.00 O ATOM 22 CB ASN A 27 -3.569 -1.652 0.967 1.00 0.00 C ATOM 23 CG ASN A 27 -4.793 -2.568 1.021 1.00 0.00 C ATOM 24 OD1 ASN A 27 -4.894 -3.465 1.843 1.00 0.00 O ATOM 25 ND2 ASN A 27 -5.713 -2.295 0.102 1.00 0.00 N ATOM 0 H ASN A 27 -4.394 0.637 -0.206 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.384 -0.443 2.551 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -3.259 -1.514 -0.069 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -2.735 -2.122 1.489 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -6.567 -2.851 0.055 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -5.565 -1.530 -0.556 1.00 0.00 H new ATOM 31 N LYS A 28 -2.649 1.635 2.373 1.00 0.00 N ATOM 32 CA LYS A 28 -1.470 2.447 2.623 1.00 0.00 C ATOM 33 C LYS A 28 -0.338 1.553 3.131 1.00 0.00 C ATOM 34 O LYS A 28 0.827 1.774 2.803 1.00 0.00 O ATOM 35 CB LYS A 28 -1.809 3.605 3.565 1.00 0.00 C ATOM 36 CG LYS A 28 -2.851 4.535 2.939 1.00 0.00 C ATOM 37 CD LYS A 28 -2.206 5.468 1.913 1.00 0.00 C ATOM 38 CE LYS A 28 -2.604 6.924 2.169 1.00 0.00 C ATOM 39 NZ LYS A 28 -1.894 7.827 1.236 1.00 0.00 N ATOM 0 H LYS A 28 -3.528 2.056 2.673 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.121 2.908 1.699 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -2.188 3.212 4.509 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.905 4.169 3.794 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -3.630 3.943 2.459 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -3.333 5.124 3.719 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -1.121 5.370 1.959 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -2.510 5.175 0.908 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -3.681 7.040 2.047 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -2.368 7.196 3.198 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -2.175 8.811 1.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -0.868 7.729 1.371 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -2.139 7.577 0.257 1.00 0.00 H new ATOM 48 N GLY A 29 -0.719 0.562 3.923 1.00 0.00 N ATOM 49 CA GLY A 29 0.250 -0.367 4.479 1.00 0.00 C ATOM 50 C GLY A 29 1.075 -1.026 3.372 1.00 0.00 C ATOM 51 O GLY A 29 2.293 -1.147 3.490 1.00 0.00 O ATOM 0 H GLY A 29 -1.686 0.382 4.193 1.00 0.00 H new ATOM 0 HA2 GLY A 29 0.912 0.160 5.166 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -0.266 -1.133 5.058 1.00 0.00 H new ATOM 55 N ALA A 30 0.377 -1.436 2.323 1.00 0.00 N ATOM 56 CA ALA A 30 1.031 -2.080 1.196 1.00 0.00 C ATOM 57 C ALA A 30 1.594 -1.010 0.259 1.00 0.00 C ATOM 58 O ALA A 30 2.591 -1.241 -0.425 1.00 0.00 O ATOM 59 CB ALA A 30 0.038 -3.007 0.492 1.00 0.00 C ATOM 0 H ALA A 30 -0.634 -1.335 2.230 1.00 0.00 H new ATOM 0 HA ALA A 30 1.866 -2.693 1.536 1.00 0.00 H new ATOM 0 HB1 ALA A 30 0.528 -3.490 -0.353 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -0.310 -3.766 1.192 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -0.812 -2.426 0.135 1.00 0.00 H new ATOM 65 N ILE A 31 0.931 0.137 0.255 1.00 0.00 N ATOM 66 CA ILE A 31 1.353 1.243 -0.587 1.00 0.00 C ATOM 67 C ILE A 31 2.866 1.430 -0.455 1.00 0.00 C ATOM 68 O ILE A 31 3.513 1.946 -1.366 1.00 0.00 O ATOM 69 CB ILE A 31 0.548 2.502 -0.261 1.00 0.00 C ATOM 70 CG1 ILE A 31 -0.928 2.318 -0.621 1.00 0.00 C ATOM 71 CG2 ILE A 31 1.154 3.732 -0.940 1.00 0.00 C ATOM 72 CD1 ILE A 31 -1.079 1.676 -2.002 1.00 0.00 C ATOM 0 H ILE A 31 0.104 0.324 0.822 1.00 0.00 H new ATOM 0 HA ILE A 31 1.148 1.024 -1.635 1.00 0.00 H new ATOM 0 HB ILE A 31 0.599 2.670 0.815 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -1.414 1.694 0.129 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -1.433 3.284 -0.608 1.00 0.00 H new ATOM 0 HG21 ILE A 31 0.562 4.613 -0.692 1.00 0.00 H new ATOM 0 HG22 ILE A 31 2.177 3.872 -0.592 1.00 0.00 H new ATOM 0 HG23 ILE A 31 1.154 3.588 -2.020 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -2.137 1.556 -2.234 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -0.613 2.314 -2.753 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -0.594 0.700 -2.004 1.00 0.00 H new ATOM 83 N ILE A 32 3.387 0.999 0.685 1.00 0.00 N ATOM 84 CA ILE A 32 4.811 1.113 0.946 1.00 0.00 C ATOM 85 C ILE A 32 5.589 0.453 -0.193 1.00 0.00 C ATOM 86 O ILE A 32 6.774 0.725 -0.381 1.00 0.00 O ATOM 87 CB ILE A 32 5.149 0.550 2.329 1.00 0.00 C ATOM 88 CG1 ILE A 32 4.615 1.461 3.436 1.00 0.00 C ATOM 89 CG2 ILE A 32 6.651 0.299 2.466 1.00 0.00 C ATOM 90 CD1 ILE A 32 5.436 1.302 4.718 1.00 0.00 C ATOM 0 H ILE A 32 2.848 0.571 1.438 1.00 0.00 H new ATOM 0 HA ILE A 32 5.111 2.161 0.971 1.00 0.00 H new ATOM 0 HB ILE A 32 4.651 -0.414 2.438 1.00 0.00 H new ATOM 0 HG12 ILE A 32 4.647 2.499 3.105 1.00 0.00 H new ATOM 0 HG13 ILE A 32 3.570 1.223 3.636 1.00 0.00 H new ATOM 0 HG21 ILE A 32 6.864 -0.101 3.457 1.00 0.00 H new ATOM 0 HG22 ILE A 32 6.971 -0.418 1.709 1.00 0.00 H new ATOM 0 HG23 ILE A 32 7.190 1.236 2.329 1.00 0.00 H new ATOM 0 HD11 ILE A 32 5.037 1.960 5.490 1.00 0.00 H new ATOM 0 HD12 ILE A 32 5.382 0.268 5.059 1.00 0.00 H new ATOM 0 HD13 ILE A 32 6.475 1.565 4.520 1.00 0.00 H new ATOM 101 N GLY A 33 4.891 -0.405 -0.924 1.00 0.00 N ATOM 102 CA GLY A 33 5.502 -1.106 -2.041 1.00 0.00 C ATOM 103 C GLY A 33 6.110 -0.121 -3.041 1.00 0.00 C ATOM 104 O GLY A 33 6.874 -0.516 -3.921 1.00 0.00 O ATOM 0 H GLY A 33 3.909 -0.630 -0.764 1.00 0.00 H new ATOM 0 HA2 GLY A 33 6.276 -1.780 -1.673 1.00 0.00 H new ATOM 0 HA3 GLY A 33 4.755 -1.722 -2.541 1.00 0.00 H new ATOM 108 N LEU A 34 5.749 1.143 -2.872 1.00 0.00 N ATOM 109 CA LEU A 34 6.251 2.187 -3.750 1.00 0.00 C ATOM 110 C LEU A 34 6.043 3.549 -3.084 1.00 0.00 C ATOM 111 O LEU A 34 5.606 4.500 -3.731 1.00 0.00 O ATOM 112 CB LEU A 34 5.611 2.076 -5.135 1.00 0.00 C ATOM 113 CG LEU A 34 6.532 2.353 -6.324 1.00 0.00 C ATOM 114 CD1 LEU A 34 6.605 1.140 -7.255 1.00 0.00 C ATOM 115 CD2 LEU A 34 6.106 3.621 -7.066 1.00 0.00 C ATOM 0 H LEU A 34 5.116 1.467 -2.141 1.00 0.00 H new ATOM 0 HA LEU A 34 7.323 2.069 -3.909 1.00 0.00 H new ATOM 0 HB2 LEU A 34 5.201 1.072 -5.245 1.00 0.00 H new ATOM 0 HB3 LEU A 34 4.771 2.770 -5.182 1.00 0.00 H new ATOM 0 HG LEU A 34 7.538 2.528 -5.943 1.00 0.00 H new ATOM 0 HD11 LEU A 34 7.266 1.363 -8.092 1.00 0.00 H new ATOM 0 HD12 LEU A 34 6.992 0.282 -6.705 1.00 0.00 H new ATOM 0 HD13 LEU A 34 5.608 0.910 -7.631 1.00 0.00 H new ATOM 0 HD21 LEU A 34 6.778 3.794 -7.907 1.00 0.00 H new ATOM 0 HD22 LEU A 34 5.087 3.502 -7.435 1.00 0.00 H new ATOM 0 HD23 LEU A 34 6.149 4.472 -6.386 1.00 0.00 H new ATOM 126 N MET A 35 6.367 3.600 -1.800 1.00 0.00 N ATOM 127 CA MET A 35 6.221 4.829 -1.040 1.00 0.00 C ATOM 128 C MET A 35 6.862 6.008 -1.775 1.00 0.00 C ATOM 129 O MET A 35 6.162 6.873 -2.298 1.00 0.00 O ATOM 130 CB MET A 35 6.881 4.663 0.331 1.00 0.00 C ATOM 131 CG MET A 35 8.395 4.497 0.195 1.00 0.00 C ATOM 132 SD MET A 35 9.215 6.039 0.563 1.00 0.00 S ATOM 133 CE MET A 35 8.859 6.170 2.307 1.00 0.00 C ATOM 0 H MET A 35 6.730 2.810 -1.267 1.00 0.00 H new ATOM 0 HA MET A 35 5.157 5.035 -0.919 1.00 0.00 H new ATOM 0 HB2 MET A 35 6.661 5.532 0.952 1.00 0.00 H new ATOM 0 HB3 MET A 35 6.461 3.794 0.838 1.00 0.00 H new ATOM 0 HG2 MET A 35 8.746 3.719 0.873 1.00 0.00 H new ATOM 0 HG3 MET A 35 8.644 4.176 -0.816 1.00 0.00 H new ATOM 0 HE1 MET A 35 9.690 6.663 2.812 1.00 0.00 H new ATOM 0 HE2 MET A 35 7.950 6.754 2.450 1.00 0.00 H new ATOM 0 HE3 MET A 35 8.720 5.173 2.726 1.00 0.00 H new TER 141 MET A 35