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= -3.55 K(o=-3.6,f=-9.3!) 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 -2.488 -2.448 7.096 1.00 0.00 N ATOM 2 CA GLY A 25 -3.708 -1.720 7.399 1.00 0.00 C ATOM 3 C GLY A 25 -3.542 -0.227 7.107 1.00 0.00 C ATOM 4 O GLY A 25 -4.406 0.387 6.482 1.00 0.00 O ATOM 0 HA2 GLY A 25 -4.531 -2.121 6.808 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.970 -1.862 8.447 1.00 0.00 H new ATOM 8 N SER A 26 -2.426 0.315 7.572 1.00 0.00 N ATOM 9 CA SER A 26 -2.136 1.724 7.369 1.00 0.00 C ATOM 10 C SER A 26 -2.167 2.054 5.875 1.00 0.00 C ATOM 11 O SER A 26 -3.167 2.560 5.369 1.00 0.00 O ATOM 12 CB SER A 26 -0.778 2.098 7.967 1.00 0.00 C ATOM 13 OG SER A 26 -0.904 3.047 9.022 1.00 0.00 O ATOM 0 H SER A 26 -1.711 -0.197 8.089 1.00 0.00 H new ATOM 0 HA SER A 26 -2.901 2.308 7.880 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.288 1.200 8.343 1.00 0.00 H new ATOM 0 HB3 SER A 26 -0.138 2.507 7.186 1.00 0.00 H new ATOM 0 HG SER A 26 -0.016 3.259 9.379 1.00 0.00 H new ATOM 18 N ASN A 27 -1.061 1.753 5.211 1.00 0.00 N ATOM 19 CA ASN A 27 -0.950 2.011 3.786 1.00 0.00 C ATOM 20 C ASN A 27 0.023 1.007 3.165 1.00 0.00 C ATOM 21 O ASN A 27 0.584 1.259 2.099 1.00 0.00 O ATOM 22 CB ASN A 27 -0.410 3.418 3.522 1.00 0.00 C ATOM 23 CG ASN A 27 1.114 3.458 3.670 1.00 0.00 C ATOM 24 OD1 ASN A 27 1.842 3.808 2.757 1.00 0.00 O ATOM 25 ND2 ASN A 27 1.551 3.080 4.869 1.00 0.00 N ATOM 0 H ASN A 27 -0.233 1.333 5.634 1.00 0.00 H new ATOM 0 HA ASN A 27 -1.944 1.918 3.348 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -0.690 3.736 2.518 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -0.865 4.123 4.218 1.00 0.00 H new ATOM 0 HD21 ASN A 27 2.551 3.072 5.068 1.00 0.00 H new ATOM 0 HD22 ASN A 27 0.886 2.799 5.589 1.00 0.00 H new ATOM 31 N LYS A 28 0.194 -0.109 3.857 1.00 0.00 N ATOM 32 CA LYS A 28 1.089 -1.153 3.387 1.00 0.00 C ATOM 33 C LYS A 28 0.382 -1.979 2.311 1.00 0.00 C ATOM 34 O LYS A 28 1.013 -2.779 1.623 1.00 0.00 O ATOM 35 CB LYS A 28 1.606 -1.985 4.562 1.00 0.00 C ATOM 36 CG LYS A 28 3.124 -1.849 4.705 1.00 0.00 C ATOM 37 CD LYS A 28 3.723 -3.083 5.381 1.00 0.00 C ATOM 38 CE LYS A 28 4.333 -2.723 6.738 1.00 0.00 C ATOM 39 NZ LYS A 28 5.811 -2.741 6.662 1.00 0.00 N ATOM 0 H LYS A 28 -0.272 -0.314 4.741 1.00 0.00 H new ATOM 0 HA LYS A 28 1.973 -0.716 2.923 1.00 0.00 H new ATOM 0 HB2 LYS A 28 1.120 -1.662 5.483 1.00 0.00 H new ATOM 0 HB3 LYS A 28 1.344 -3.032 4.414 1.00 0.00 H new ATOM 0 HG2 LYS A 28 3.575 -1.714 3.722 1.00 0.00 H new ATOM 0 HG3 LYS A 28 3.360 -0.959 5.289 1.00 0.00 H new ATOM 0 HD2 LYS A 28 2.950 -3.840 5.515 1.00 0.00 H new ATOM 0 HD3 LYS A 28 4.488 -3.519 4.738 1.00 0.00 H new ATOM 0 HE2 LYS A 28 3.991 -1.735 7.047 1.00 0.00 H new ATOM 0 HE3 LYS A 28 3.993 -3.429 7.495 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 6.209 -2.495 7.591 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 6.133 -3.691 6.388 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 6.131 -2.050 5.954 1.00 0.00 H new ATOM 48 N GLY A 29 -0.919 -1.756 2.199 1.00 0.00 N ATOM 49 CA GLY A 29 -1.719 -2.470 1.219 1.00 0.00 C ATOM 50 C GLY A 29 -2.250 -1.517 0.145 1.00 0.00 C ATOM 51 O GLY A 29 -2.868 -1.952 -0.825 1.00 0.00 O ATOM 0 H GLY A 29 -1.439 -1.091 2.771 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -1.118 -3.251 0.753 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -2.553 -2.965 1.716 1.00 0.00 H new ATOM 55 N ALA A 30 -1.988 -0.235 0.356 1.00 0.00 N ATOM 56 CA ALA A 30 -2.431 0.782 -0.582 1.00 0.00 C ATOM 57 C ALA A 30 -1.261 1.183 -1.484 1.00 0.00 C ATOM 58 O ALA A 30 -1.343 1.056 -2.705 1.00 0.00 O ATOM 59 CB ALA A 30 -3.007 1.971 0.189 1.00 0.00 C ATOM 0 H ALA A 30 -1.475 0.122 1.162 1.00 0.00 H new ATOM 0 HA ALA A 30 -3.223 0.394 -1.223 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -3.339 2.734 -0.515 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -3.853 1.639 0.791 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -2.240 2.388 0.841 1.00 0.00 H new ATOM 65 N ILE A 31 -0.201 1.656 -0.848 1.00 0.00 N ATOM 66 CA ILE A 31 0.983 2.077 -1.577 1.00 0.00 C ATOM 67 C ILE A 31 1.802 0.843 -1.964 1.00 0.00 C ATOM 68 O ILE A 31 2.863 0.965 -2.574 1.00 0.00 O ATOM 69 CB ILE A 31 1.771 3.110 -0.769 1.00 0.00 C ATOM 70 CG1 ILE A 31 0.844 3.920 0.139 1.00 0.00 C ATOM 71 CG2 ILE A 31 2.600 4.008 -1.690 1.00 0.00 C ATOM 72 CD1 ILE A 31 -0.430 4.329 -0.603 1.00 0.00 C ATOM 0 H ILE A 31 -0.137 1.757 0.165 1.00 0.00 H new ATOM 0 HA ILE A 31 0.703 2.579 -2.503 1.00 0.00 H new ATOM 0 HB ILE A 31 2.469 2.578 -0.123 1.00 0.00 H new ATOM 0 HG12 ILE A 31 0.584 3.330 1.018 1.00 0.00 H new ATOM 0 HG13 ILE A 31 1.364 4.810 0.494 1.00 0.00 H new ATOM 0 HG21 ILE A 31 3.151 4.734 -1.091 1.00 0.00 H new ATOM 0 HG22 ILE A 31 3.303 3.398 -2.257 1.00 0.00 H new ATOM 0 HG23 ILE A 31 1.938 4.533 -2.378 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -1.072 4.904 0.065 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -0.168 4.939 -1.468 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -0.960 3.436 -0.936 1.00 0.00 H new ATOM 83 N ILE A 32 1.280 -0.316 -1.592 1.00 0.00 N ATOM 84 CA ILE A 32 1.949 -1.570 -1.892 1.00 0.00 C ATOM 85 C ILE A 32 0.911 -2.692 -1.967 1.00 0.00 C ATOM 86 O ILE A 32 0.077 -2.832 -1.074 1.00 0.00 O ATOM 87 CB ILE A 32 3.068 -1.835 -0.884 1.00 0.00 C ATOM 88 CG1 ILE A 32 4.190 -0.804 -1.027 1.00 0.00 C ATOM 89 CG2 ILE A 32 3.588 -3.268 -1.006 1.00 0.00 C ATOM 90 CD1 ILE A 32 5.409 -1.200 -0.192 1.00 0.00 C ATOM 0 H ILE A 32 0.400 -0.413 -1.085 1.00 0.00 H new ATOM 0 HA ILE A 32 2.435 -1.518 -2.866 1.00 0.00 H new ATOM 0 HB ILE A 32 2.656 -1.726 0.119 1.00 0.00 H new ATOM 0 HG12 ILE A 32 4.476 -0.716 -2.075 1.00 0.00 H new ATOM 0 HG13 ILE A 32 3.831 0.175 -0.711 1.00 0.00 H new ATOM 0 HG21 ILE A 32 4.383 -3.430 -0.278 1.00 0.00 H new ATOM 0 HG22 ILE A 32 2.774 -3.968 -0.816 1.00 0.00 H new ATOM 0 HG23 ILE A 32 3.978 -3.429 -2.011 1.00 0.00 H new ATOM 0 HD11 ILE A 32 6.191 -0.450 -0.312 1.00 0.00 H new ATOM 0 HD12 ILE A 32 5.125 -1.264 0.859 1.00 0.00 H new ATOM 0 HD13 ILE A 32 5.780 -2.169 -0.527 1.00 0.00 H new ATOM 101 N GLY A 33 0.996 -3.462 -3.042 1.00 0.00 N ATOM 102 CA GLY A 33 0.075 -4.567 -3.245 1.00 0.00 C ATOM 103 C GLY A 33 -1.075 -4.160 -4.169 1.00 0.00 C ATOM 104 O GLY A 33 -1.581 -4.979 -4.934 1.00 0.00 O ATOM 0 H GLY A 33 1.688 -3.342 -3.781 1.00 0.00 H new ATOM 0 HA2 GLY A 33 0.608 -5.415 -3.674 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -0.324 -4.894 -2.285 1.00 0.00 H new ATOM 108 N LEU A 34 -1.454 -2.895 -4.066 1.00 0.00 N ATOM 109 CA LEU A 34 -2.534 -2.369 -4.884 1.00 0.00 C ATOM 110 C LEU A 34 -2.004 -2.055 -6.283 1.00 0.00 C ATOM 111 O LEU A 34 -2.512 -2.577 -7.275 1.00 0.00 O ATOM 112 CB LEU A 34 -3.194 -1.172 -4.193 1.00 0.00 C ATOM 113 CG LEU A 34 -4.046 -0.269 -5.087 1.00 0.00 C ATOM 114 CD1 LEU A 34 -3.190 0.811 -5.751 1.00 0.00 C ATOM 115 CD2 LEU A 34 -4.827 -1.093 -6.114 1.00 0.00 C ATOM 0 H LEU A 34 -1.033 -2.219 -3.429 1.00 0.00 H new ATOM 0 HA LEU A 34 -3.320 -3.115 -5.002 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -3.822 -1.545 -3.384 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -2.412 -0.565 -3.736 1.00 0.00 H new ATOM 0 HG LEU A 34 -4.777 0.240 -4.459 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -3.820 1.439 -6.381 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -2.718 1.425 -4.983 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -2.420 0.340 -6.363 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -5.424 -0.427 -6.737 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -4.130 -1.648 -6.742 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -5.484 -1.792 -5.596 1.00 0.00 H new ATOM 126 N MET A 35 -0.988 -1.205 -6.320 1.00 0.00 N ATOM 127 CA MET A 35 -0.384 -0.816 -7.583 1.00 0.00 C ATOM 128 C MET A 35 0.538 -1.918 -8.111 1.00 0.00 C ATOM 129 O MET A 35 0.211 -3.100 -8.026 1.00 0.00 O ATOM 130 CB MET A 35 0.418 0.472 -7.390 1.00 0.00 C ATOM 131 CG MET A 35 -0.509 1.662 -7.134 1.00 0.00 C ATOM 132 SD MET A 35 0.031 3.073 -8.085 1.00 0.00 S ATOM 133 CE MET A 35 -0.869 4.370 -7.254 1.00 0.00 C ATOM 0 H MET A 35 -0.568 -0.775 -5.496 1.00 0.00 H new ATOM 0 HA MET A 35 -1.179 -0.653 -8.311 1.00 0.00 H new ATOM 0 HB2 MET A 35 1.105 0.355 -6.552 1.00 0.00 H new ATOM 0 HB3 MET A 35 1.025 0.663 -8.275 1.00 0.00 H new ATOM 0 HG2 MET A 35 -1.532 1.401 -7.404 1.00 0.00 H new ATOM 0 HG3 MET A 35 -0.513 1.909 -6.072 1.00 0.00 H new ATOM 0 HE1 MET A 35 -0.645 5.327 -7.725 1.00 0.00 H new ATOM 0 HE2 MET A 35 -1.939 4.173 -7.323 1.00 0.00 H new ATOM 0 HE3 MET A 35 -0.573 4.404 -6.205 1.00 0.00 H new TER 141 MET A 35