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 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -2.14 K(o=-2.1,f=-0.47) 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 -5.318 -1.740 5.787 1.00 0.00 N ATOM 2 CA GLY A 25 -4.232 -1.514 4.849 1.00 0.00 C ATOM 3 C GLY A 25 -4.069 -0.022 4.547 1.00 0.00 C ATOM 4 O GLY A 25 -4.493 0.451 3.493 1.00 0.00 O ATOM 0 HA2 GLY A 25 -3.303 -1.909 5.261 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -4.427 -2.057 3.924 1.00 0.00 H new ATOM 8 N SER A 26 -3.455 0.676 5.490 1.00 0.00 N ATOM 9 CA SER A 26 -3.233 2.105 5.337 1.00 0.00 C ATOM 10 C SER A 26 -2.212 2.359 4.226 1.00 0.00 C ATOM 11 O SER A 26 -2.584 2.657 3.093 1.00 0.00 O ATOM 12 CB SER A 26 -2.755 2.730 6.650 1.00 0.00 C ATOM 13 OG SER A 26 -3.699 3.662 7.171 1.00 0.00 O ATOM 0 H SER A 26 -3.104 0.280 6.362 1.00 0.00 H new ATOM 0 HA SER A 26 -4.180 2.572 5.066 1.00 0.00 H new ATOM 0 HB2 SER A 26 -2.579 1.943 7.384 1.00 0.00 H new ATOM 0 HB3 SER A 26 -1.801 3.232 6.487 1.00 0.00 H new ATOM 0 HG SER A 26 -3.359 4.038 8.010 1.00 0.00 H new ATOM 18 N ASN A 27 -0.944 2.233 4.590 1.00 0.00 N ATOM 19 CA ASN A 27 0.133 2.445 3.639 1.00 0.00 C ATOM 20 C ASN A 27 0.842 1.116 3.372 1.00 0.00 C ATOM 21 O ASN A 27 1.488 0.949 2.339 1.00 0.00 O ATOM 22 CB ASN A 27 1.167 3.431 4.187 1.00 0.00 C ATOM 23 CG ASN A 27 0.489 4.548 4.984 1.00 0.00 C ATOM 24 OD1 ASN A 27 1.012 5.048 5.968 1.00 0.00 O ATOM 25 ND2 ASN A 27 -0.698 4.909 4.508 1.00 0.00 N ATOM 0 H ASN A 27 -0.639 1.986 5.532 1.00 0.00 H new ATOM 0 HA ASN A 27 -0.301 2.849 2.724 1.00 0.00 H new ATOM 0 HB2 ASN A 27 1.876 2.903 4.824 1.00 0.00 H new ATOM 0 HB3 ASN A 27 1.737 3.861 3.364 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -1.230 5.646 4.970 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -1.077 4.449 3.680 1.00 0.00 H new ATOM 31 N LYS A 28 0.697 0.203 4.322 1.00 0.00 N ATOM 32 CA LYS A 28 1.315 -1.106 4.202 1.00 0.00 C ATOM 33 C LYS A 28 0.390 -2.032 3.409 1.00 0.00 C ATOM 34 O LYS A 28 -0.766 -2.225 3.780 1.00 0.00 O ATOM 35 CB LYS A 28 1.693 -1.648 5.582 1.00 0.00 C ATOM 36 CG LYS A 28 1.745 -0.522 6.618 1.00 0.00 C ATOM 37 CD LYS A 28 2.559 -0.943 7.843 1.00 0.00 C ATOM 38 CE LYS A 28 3.878 -0.171 7.917 1.00 0.00 C ATOM 39 NZ LYS A 28 4.416 -0.195 9.295 1.00 0.00 N ATOM 0 H LYS A 28 0.160 0.345 5.178 1.00 0.00 H new ATOM 0 HA LYS A 28 2.250 -1.037 3.645 1.00 0.00 H new ATOM 0 HB2 LYS A 28 0.967 -2.400 5.893 1.00 0.00 H new ATOM 0 HB3 LYS A 28 2.662 -2.143 5.529 1.00 0.00 H new ATOM 0 HG2 LYS A 28 2.187 0.368 6.171 1.00 0.00 H new ATOM 0 HG3 LYS A 28 0.733 -0.256 6.923 1.00 0.00 H new ATOM 0 HD2 LYS A 28 1.978 -0.766 8.748 1.00 0.00 H new ATOM 0 HD3 LYS A 28 2.762 -2.013 7.799 1.00 0.00 H new ATOM 0 HE2 LYS A 28 4.602 -0.610 7.230 1.00 0.00 H new ATOM 0 HE3 LYS A 28 3.721 0.860 7.599 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 5.311 0.333 9.327 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 3.731 0.244 9.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 4.584 -1.179 9.585 1.00 0.00 H new ATOM 48 N GLY A 29 0.935 -2.580 2.333 1.00 0.00 N ATOM 49 CA GLY A 29 0.173 -3.480 1.485 1.00 0.00 C ATOM 50 C GLY A 29 -0.614 -2.703 0.428 1.00 0.00 C ATOM 51 O GLY A 29 -0.930 -3.239 -0.634 1.00 0.00 O ATOM 0 H GLY A 29 1.895 -2.418 2.029 1.00 0.00 H new ATOM 0 HA2 GLY A 29 0.847 -4.184 0.997 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -0.513 -4.067 2.096 1.00 0.00 H new ATOM 55 N ALA A 30 -0.910 -1.455 0.756 1.00 0.00 N ATOM 56 CA ALA A 30 -1.656 -0.599 -0.152 1.00 0.00 C ATOM 57 C ALA A 30 -0.676 0.169 -1.041 1.00 0.00 C ATOM 58 O ALA A 30 -1.015 0.548 -2.161 1.00 0.00 O ATOM 59 CB ALA A 30 -2.564 0.332 0.655 1.00 0.00 C ATOM 0 H ALA A 30 -0.647 -1.015 1.638 1.00 0.00 H new ATOM 0 HA ALA A 30 -2.296 -1.194 -0.803 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -3.124 0.974 -0.025 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -3.260 -0.262 1.248 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -1.956 0.948 1.318 1.00 0.00 H new ATOM 65 N ILE A 31 0.519 0.378 -0.508 1.00 0.00 N ATOM 66 CA ILE A 31 1.550 1.095 -1.240 1.00 0.00 C ATOM 67 C ILE A 31 2.046 0.225 -2.396 1.00 0.00 C ATOM 68 O ILE A 31 2.832 0.679 -3.226 1.00 0.00 O ATOM 69 CB ILE A 31 2.661 1.550 -0.292 1.00 0.00 C ATOM 70 CG1 ILE A 31 2.335 2.912 0.322 1.00 0.00 C ATOM 71 CG2 ILE A 31 4.019 1.550 -0.998 1.00 0.00 C ATOM 72 CD1 ILE A 31 3.602 3.601 0.834 1.00 0.00 C ATOM 0 H ILE A 31 0.796 0.064 0.422 1.00 0.00 H new ATOM 0 HA ILE A 31 1.143 2.006 -1.678 1.00 0.00 H new ATOM 0 HB ILE A 31 2.724 0.834 0.528 1.00 0.00 H new ATOM 0 HG12 ILE A 31 1.849 3.543 -0.422 1.00 0.00 H new ATOM 0 HG13 ILE A 31 1.629 2.785 1.143 1.00 0.00 H new ATOM 0 HG21 ILE A 31 4.791 1.877 -0.302 1.00 0.00 H new ATOM 0 HG22 ILE A 31 4.248 0.543 -1.346 1.00 0.00 H new ATOM 0 HG23 ILE A 31 3.986 2.230 -1.849 1.00 0.00 H new ATOM 0 HD11 ILE A 31 3.342 4.567 1.266 1.00 0.00 H new ATOM 0 HD12 ILE A 31 4.072 2.979 1.595 1.00 0.00 H new ATOM 0 HD13 ILE A 31 4.296 3.748 0.006 1.00 0.00 H new ATOM 83 N ILE A 32 1.566 -1.010 -2.415 1.00 0.00 N ATOM 84 CA ILE A 32 1.951 -1.947 -3.456 1.00 0.00 C ATOM 85 C ILE A 32 0.799 -2.920 -3.712 1.00 0.00 C ATOM 86 O ILE A 32 0.138 -3.366 -2.775 1.00 0.00 O ATOM 87 CB ILE A 32 3.269 -2.637 -3.097 1.00 0.00 C ATOM 88 CG1 ILE A 32 4.464 -1.734 -3.410 1.00 0.00 C ATOM 89 CG2 ILE A 32 3.382 -3.997 -3.786 1.00 0.00 C ATOM 90 CD1 ILE A 32 5.783 -2.442 -3.098 1.00 0.00 C ATOM 0 H ILE A 32 0.914 -1.383 -1.726 1.00 0.00 H new ATOM 0 HA ILE A 32 2.138 -1.420 -4.391 1.00 0.00 H new ATOM 0 HB ILE A 32 3.277 -2.820 -2.022 1.00 0.00 H new ATOM 0 HG12 ILE A 32 4.441 -1.446 -4.461 1.00 0.00 H new ATOM 0 HG13 ILE A 32 4.393 -0.816 -2.827 1.00 0.00 H new ATOM 0 HG21 ILE A 32 4.328 -4.465 -3.514 1.00 0.00 H new ATOM 0 HG22 ILE A 32 2.557 -4.635 -3.470 1.00 0.00 H new ATOM 0 HG23 ILE A 32 3.342 -3.862 -4.867 1.00 0.00 H new ATOM 0 HD11 ILE A 32 6.616 -1.778 -3.329 1.00 0.00 H new ATOM 0 HD12 ILE A 32 5.813 -2.707 -2.041 1.00 0.00 H new ATOM 0 HD13 ILE A 32 5.862 -3.347 -3.701 1.00 0.00 H new ATOM 101 N GLY A 33 0.591 -3.219 -4.986 1.00 0.00 N ATOM 102 CA GLY A 33 -0.470 -4.131 -5.378 1.00 0.00 C ATOM 103 C GLY A 33 -1.591 -3.387 -6.107 1.00 0.00 C ATOM 104 O GLY A 33 -2.131 -3.884 -7.094 1.00 0.00 O ATOM 0 H GLY A 33 1.140 -2.845 -5.760 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -0.065 -4.909 -6.025 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -0.872 -4.627 -4.495 1.00 0.00 H new ATOM 108 N LEU A 34 -1.907 -2.208 -5.593 1.00 0.00 N ATOM 109 CA LEU A 34 -2.953 -1.390 -6.182 1.00 0.00 C ATOM 110 C LEU A 34 -2.345 -0.491 -7.261 1.00 0.00 C ATOM 111 O LEU A 34 -2.760 -0.536 -8.418 1.00 0.00 O ATOM 112 CB LEU A 34 -3.710 -0.623 -5.096 1.00 0.00 C ATOM 113 CG LEU A 34 -4.227 -1.456 -3.922 1.00 0.00 C ATOM 114 CD1 LEU A 34 -3.070 -1.957 -3.054 1.00 0.00 C ATOM 115 CD2 LEU A 34 -5.259 -0.675 -3.107 1.00 0.00 C ATOM 0 H LEU A 34 -1.457 -1.799 -4.774 1.00 0.00 H new ATOM 0 HA LEU A 34 -3.697 -2.018 -6.672 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -3.054 0.154 -4.703 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -4.558 -0.119 -5.559 1.00 0.00 H new ATOM 0 HG LEU A 34 -4.733 -2.334 -4.323 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -3.465 -2.546 -2.226 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -2.405 -2.576 -3.656 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -2.515 -1.105 -2.661 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -5.610 -1.291 -2.279 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -4.801 0.234 -2.715 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -6.102 -0.411 -3.745 1.00 0.00 H new ATOM 126 N MET A 35 -1.371 0.305 -6.843 1.00 0.00 N ATOM 127 CA MET A 35 -0.702 1.213 -7.759 1.00 0.00 C ATOM 128 C MET A 35 0.523 0.550 -8.391 1.00 0.00 C ATOM 129 O MET A 35 1.075 1.058 -9.365 1.00 0.00 O ATOM 130 CB MET A 35 -0.269 2.472 -7.004 1.00 0.00 C ATOM 131 CG MET A 35 -1.159 2.712 -5.783 1.00 0.00 C ATOM 132 SD MET A 35 -0.993 4.402 -5.230 1.00 0.00 S ATOM 133 CE MET A 35 -1.528 4.227 -3.536 1.00 0.00 C ATOM 0 H MET A 35 -1.030 0.340 -5.882 1.00 0.00 H new ATOM 0 HA MET A 35 -1.399 1.477 -8.554 1.00 0.00 H new ATOM 0 HB2 MET A 35 0.769 2.372 -6.688 1.00 0.00 H new ATOM 0 HB3 MET A 35 -0.318 3.334 -7.669 1.00 0.00 H new ATOM 0 HG2 MET A 35 -2.199 2.503 -6.034 1.00 0.00 H new ATOM 0 HG3 MET A 35 -0.881 2.029 -4.980 1.00 0.00 H new ATOM 0 HE1 MET A 35 -1.486 5.196 -3.039 1.00 0.00 H new ATOM 0 HE2 MET A 35 -2.551 3.852 -3.514 1.00 0.00 H new ATOM 0 HE3 MET A 35 -0.874 3.525 -3.018 1.00 0.00 H new TER 141 MET A 35