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= 0.527 USER MOD Single : A 27 ASN : amide:sc= -0.327 K(o=-0.33,f=-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 -5.058 -0.049 7.235 1.00 0.00 N ATOM 2 CA GLY A 25 -5.508 0.964 6.297 1.00 0.00 C ATOM 3 C GLY A 25 -5.896 0.337 4.956 1.00 0.00 C ATOM 4 O GLY A 25 -5.994 -0.884 4.843 1.00 0.00 O ATOM 0 HA2 GLY A 25 -6.363 1.497 6.714 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -4.718 1.699 6.144 1.00 0.00 H new ATOM 8 N SER A 26 -6.106 1.200 3.973 1.00 0.00 N ATOM 9 CA SER A 26 -6.480 0.746 2.645 1.00 0.00 C ATOM 10 C SER A 26 -5.266 0.143 1.936 1.00 0.00 C ATOM 11 O SER A 26 -4.361 -0.381 2.585 1.00 0.00 O ATOM 12 CB SER A 26 -7.064 1.891 1.815 1.00 0.00 C ATOM 13 OG SER A 26 -7.653 1.426 0.603 1.00 0.00 O ATOM 0 H SER A 26 -6.024 2.212 4.070 1.00 0.00 H new ATOM 0 HA SER A 26 -7.249 -0.020 2.750 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.814 2.419 2.403 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.277 2.609 1.584 1.00 0.00 H new ATOM 0 HG SER A 26 -8.016 2.187 0.103 1.00 0.00 H new ATOM 18 N ASN A 27 -5.285 0.235 0.614 1.00 0.00 N ATOM 19 CA ASN A 27 -4.196 -0.295 -0.190 1.00 0.00 C ATOM 20 C ASN A 27 -2.897 0.422 0.184 1.00 0.00 C ATOM 21 O ASN A 27 -1.809 -0.045 -0.149 1.00 0.00 O ATOM 22 CB ASN A 27 -4.451 -0.067 -1.680 1.00 0.00 C ATOM 23 CG ASN A 27 -4.755 -1.385 -2.392 1.00 0.00 C ATOM 24 OD1 ASN A 27 -4.588 -2.466 -1.852 1.00 0.00 O ATOM 25 ND2 ASN A 27 -5.210 -1.238 -3.634 1.00 0.00 N ATOM 0 H ASN A 27 -6.038 0.669 0.079 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.123 -1.365 0.003 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -5.287 0.621 -1.808 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.579 0.403 -2.134 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -5.442 -2.059 -4.193 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -5.327 -0.304 -4.027 1.00 0.00 H new ATOM 31 N LYS A 28 -3.054 1.544 0.870 1.00 0.00 N ATOM 32 CA LYS A 28 -1.907 2.330 1.292 1.00 0.00 C ATOM 33 C LYS A 28 -0.921 1.426 2.036 1.00 0.00 C ATOM 34 O LYS A 28 0.290 1.545 1.859 1.00 0.00 O ATOM 35 CB LYS A 28 -2.358 3.547 2.103 1.00 0.00 C ATOM 36 CG LYS A 28 -3.300 4.432 1.283 1.00 0.00 C ATOM 37 CD LYS A 28 -2.510 5.383 0.381 1.00 0.00 C ATOM 38 CE LYS A 28 -3.028 6.817 0.510 1.00 0.00 C ATOM 39 NZ LYS A 28 -4.389 6.929 -0.062 1.00 0.00 N ATOM 0 H LYS A 28 -3.958 1.928 1.144 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.382 2.732 0.425 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -2.862 3.217 3.012 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -1.488 4.125 2.413 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -3.954 3.808 0.675 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -3.940 5.007 1.952 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -1.454 5.349 0.647 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -2.588 5.056 -0.656 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -3.043 7.112 1.559 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -2.353 7.502 -0.004 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -4.726 7.908 0.033 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -4.365 6.667 -1.068 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -5.033 6.290 0.447 1.00 0.00 H new ATOM 48 N GLY A 29 -1.478 0.544 2.853 1.00 0.00 N ATOM 49 CA GLY A 29 -0.663 -0.379 3.625 1.00 0.00 C ATOM 50 C GLY A 29 0.256 -1.194 2.713 1.00 0.00 C ATOM 51 O GLY A 29 1.229 -1.788 3.176 1.00 0.00 O ATOM 0 H GLY A 29 -2.483 0.449 2.997 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -0.065 0.176 4.348 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -1.307 -1.051 4.193 1.00 0.00 H new ATOM 55 N ALA A 30 -0.085 -1.196 1.433 1.00 0.00 N ATOM 56 CA ALA A 30 0.697 -1.929 0.451 1.00 0.00 C ATOM 57 C ALA A 30 1.557 -0.946 -0.346 1.00 0.00 C ATOM 58 O ALA A 30 2.610 -1.314 -0.863 1.00 0.00 O ATOM 59 CB ALA A 30 -0.239 -2.743 -0.444 1.00 0.00 C ATOM 0 H ALA A 30 -0.892 -0.702 1.053 1.00 0.00 H new ATOM 0 HA ALA A 30 1.369 -2.632 0.943 1.00 0.00 H new ATOM 0 HB1 ALA A 30 0.348 -3.292 -1.180 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -0.806 -3.446 0.166 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -0.927 -2.071 -0.957 1.00 0.00 H new ATOM 65 N ILE A 31 1.076 0.287 -0.420 1.00 0.00 N ATOM 66 CA ILE A 31 1.786 1.326 -1.146 1.00 0.00 C ATOM 67 C ILE A 31 3.260 1.312 -0.735 1.00 0.00 C ATOM 68 O ILE A 31 4.124 1.748 -1.493 1.00 0.00 O ATOM 69 CB ILE A 31 1.106 2.681 -0.946 1.00 0.00 C ATOM 70 CG1 ILE A 31 0.121 2.973 -2.081 1.00 0.00 C ATOM 71 CG2 ILE A 31 2.141 3.796 -0.783 1.00 0.00 C ATOM 72 CD1 ILE A 31 -0.550 1.688 -2.568 1.00 0.00 C ATOM 0 H ILE A 31 0.203 0.589 0.011 1.00 0.00 H new ATOM 0 HA ILE A 31 1.750 1.133 -2.218 1.00 0.00 H new ATOM 0 HB ILE A 31 0.529 2.641 -0.022 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -0.638 3.676 -1.737 1.00 0.00 H new ATOM 0 HG13 ILE A 31 0.646 3.450 -2.909 1.00 0.00 H new ATOM 0 HG21 ILE A 31 1.630 4.749 -0.642 1.00 0.00 H new ATOM 0 HG22 ILE A 31 2.766 3.588 0.085 1.00 0.00 H new ATOM 0 HG23 ILE A 31 2.765 3.847 -1.676 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -1.245 1.923 -3.374 1.00 0.00 H new ATOM 0 HD12 ILE A 31 0.210 0.997 -2.934 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -1.094 1.226 -1.744 1.00 0.00 H new ATOM 83 N ILE A 32 3.503 0.804 0.465 1.00 0.00 N ATOM 84 CA ILE A 32 4.856 0.727 0.986 1.00 0.00 C ATOM 85 C ILE A 32 5.759 0.054 -0.050 1.00 0.00 C ATOM 86 O ILE A 32 6.972 0.255 -0.045 1.00 0.00 O ATOM 87 CB ILE A 32 4.867 0.038 2.352 1.00 0.00 C ATOM 88 CG1 ILE A 32 3.808 0.639 3.278 1.00 0.00 C ATOM 89 CG2 ILE A 32 6.264 0.078 2.975 1.00 0.00 C ATOM 90 CD1 ILE A 32 4.455 1.288 4.503 1.00 0.00 C ATOM 0 H ILE A 32 2.784 0.442 1.091 1.00 0.00 H new ATOM 0 HA ILE A 32 5.256 1.727 1.157 1.00 0.00 H new ATOM 0 HB ILE A 32 4.609 -1.011 2.208 1.00 0.00 H new ATOM 0 HG12 ILE A 32 3.224 1.382 2.735 1.00 0.00 H new ATOM 0 HG13 ILE A 32 3.115 -0.140 3.598 1.00 0.00 H new ATOM 0 HG21 ILE A 32 6.244 -0.418 3.945 1.00 0.00 H new ATOM 0 HG22 ILE A 32 6.969 -0.434 2.320 1.00 0.00 H new ATOM 0 HG23 ILE A 32 6.575 1.115 3.104 1.00 0.00 H new ATOM 0 HD11 ILE A 32 3.680 1.707 5.145 1.00 0.00 H new ATOM 0 HD12 ILE A 32 5.018 0.537 5.058 1.00 0.00 H new ATOM 0 HD13 ILE A 32 5.128 2.082 4.181 1.00 0.00 H new ATOM 101 N GLY A 33 5.132 -0.732 -0.913 1.00 0.00 N ATOM 102 CA GLY A 33 5.864 -1.436 -1.952 1.00 0.00 C ATOM 103 C GLY A 33 6.439 -0.456 -2.977 1.00 0.00 C ATOM 104 O GLY A 33 7.153 -0.861 -3.895 1.00 0.00 O ATOM 0 H GLY A 33 4.125 -0.897 -0.914 1.00 0.00 H new ATOM 0 HA2 GLY A 33 6.672 -2.015 -1.504 1.00 0.00 H new ATOM 0 HA3 GLY A 33 5.203 -2.144 -2.452 1.00 0.00 H new ATOM 108 N LEU A 34 6.106 0.812 -2.788 1.00 0.00 N ATOM 109 CA LEU A 34 6.581 1.851 -3.684 1.00 0.00 C ATOM 110 C LEU A 34 6.033 3.204 -3.225 1.00 0.00 C ATOM 111 O LEU A 34 5.507 3.971 -4.030 1.00 0.00 O ATOM 112 CB LEU A 34 6.233 1.508 -5.135 1.00 0.00 C ATOM 113 CG LEU A 34 7.338 1.753 -6.164 1.00 0.00 C ATOM 114 CD1 LEU A 34 7.788 3.215 -6.150 1.00 0.00 C ATOM 115 CD2 LEU A 34 8.509 0.791 -5.952 1.00 0.00 C ATOM 0 H LEU A 34 5.513 1.143 -2.027 1.00 0.00 H new ATOM 0 HA LEU A 34 7.668 1.917 -3.648 1.00 0.00 H new ATOM 0 HB2 LEU A 34 5.947 0.457 -5.181 1.00 0.00 H new ATOM 0 HB3 LEU A 34 5.358 2.089 -5.425 1.00 0.00 H new ATOM 0 HG LEU A 34 6.931 1.551 -7.155 1.00 0.00 H new ATOM 0 HD11 LEU A 34 8.574 3.361 -6.891 1.00 0.00 H new ATOM 0 HD12 LEU A 34 6.941 3.859 -6.388 1.00 0.00 H new ATOM 0 HD13 LEU A 34 8.170 3.469 -5.161 1.00 0.00 H new ATOM 0 HD21 LEU A 34 9.280 0.987 -6.697 1.00 0.00 H new ATOM 0 HD22 LEU A 34 8.923 0.936 -4.954 1.00 0.00 H new ATOM 0 HD23 LEU A 34 8.159 -0.236 -6.054 1.00 0.00 H new ATOM 126 N MET A 35 6.177 3.457 -1.931 1.00 0.00 N ATOM 127 CA MET A 35 5.703 4.703 -1.355 1.00 0.00 C ATOM 128 C MET A 35 6.022 5.886 -2.270 1.00 0.00 C ATOM 129 O MET A 35 7.176 6.097 -2.639 1.00 0.00 O ATOM 130 CB MET A 35 6.365 4.919 0.008 1.00 0.00 C ATOM 131 CG MET A 35 5.507 5.822 0.896 1.00 0.00 C ATOM 132 SD MET A 35 5.439 5.160 2.553 1.00 0.00 S ATOM 133 CE MET A 35 5.482 6.676 3.495 1.00 0.00 C ATOM 0 H MET A 35 6.615 2.819 -1.266 1.00 0.00 H new ATOM 0 HA MET A 35 4.621 4.640 -1.238 1.00 0.00 H new ATOM 0 HB2 MET A 35 6.517 3.958 0.499 1.00 0.00 H new ATOM 0 HB3 MET A 35 7.350 5.366 -0.128 1.00 0.00 H new ATOM 0 HG2 MET A 35 5.923 6.829 0.915 1.00 0.00 H new ATOM 0 HG3 MET A 35 4.501 5.900 0.485 1.00 0.00 H new ATOM 0 HE1 MET A 35 5.447 6.444 4.559 1.00 0.00 H new ATOM 0 HE2 MET A 35 6.402 7.217 3.272 1.00 0.00 H new ATOM 0 HE3 MET A 35 4.624 7.294 3.230 1.00 0.00 H new TER 141 MET A 35