USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 78 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 Set 1.1: A 5 HIS :FLIP no HD1:sc= -0.915 F(o=-2.1,f=-0.43) USER MOD Set 1.2: A 8 CYS SG : rot 74:sc= 0.488 USER MOD Single : A 4 SER OG : rot -29:sc= 0.17 USER MOD Single : A 9 SER OG : rot 74:sc= 0.296 USER MOD Single : A 11 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 15 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 30 N SER A 4 -3.540 4.040 0.691 1.00 0.00 N ATOM 31 CA SER A 4 -4.617 3.808 1.602 1.00 0.00 C ATOM 32 C SER A 4 -5.416 2.596 1.116 1.00 0.00 C ATOM 33 O SER A 4 -6.622 2.485 1.337 1.00 0.00 O ATOM 34 CB SER A 4 -5.479 5.072 1.706 1.00 0.00 C ATOM 35 OG SER A 4 -5.864 5.562 0.418 1.00 0.00 O ATOM 0 HA SER A 4 -4.244 3.588 2.602 1.00 0.00 H new ATOM 0 HB2 SER A 4 -6.371 4.856 2.294 1.00 0.00 H new ATOM 0 HB3 SER A 4 -4.926 5.846 2.239 1.00 0.00 H new ATOM 0 HG SER A 4 -5.183 5.317 -0.242 1.00 0.00 H new ATOM 41 N HIS A 5 -4.715 1.673 0.474 1.00 0.00 N ATOM 42 CA HIS A 5 -5.325 0.481 -0.067 1.00 0.00 C ATOM 43 C HIS A 5 -4.505 -0.735 0.358 1.00 0.00 C ATOM 44 O HIS A 5 -3.312 -0.807 0.039 1.00 0.00 O ATOM 45 CB HIS A 5 -5.405 0.586 -1.596 1.00 0.00 C ATOM 46 CG HIS A 5 -6.066 -0.574 -2.268 1.00 0.00 C ATOM 47 ND1 HIS A 5 -5.518 -1.609 -2.931 1.00 0.00 N flip ATOM 48 CD2 HIS A 5 -7.421 -0.780 -2.295 1.00 0.00 C flip ATOM 49 CE1 HIS A 5 -6.518 -2.464 -3.361 1.00 0.00 C flip ATOM 50 NE2 HIS A 5 -7.651 -1.920 -2.952 1.00 0.00 N flip ATOM 0 H HIS A 5 -3.709 1.735 0.317 1.00 0.00 H new ATOM 0 HA HIS A 5 -6.339 0.372 0.317 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -5.946 1.496 -1.856 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -4.395 0.691 -1.993 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -8.170 -0.134 -1.861 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -6.398 -3.383 -3.915 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -8.576 -2.317 -3.116 1.00 0.00 H new ATOM 58 N PRO A 6 -5.156 -1.708 1.046 1.00 0.00 N ATOM 59 CA PRO A 6 -4.523 -2.900 1.644 1.00 0.00 C ATOM 60 C PRO A 6 -3.347 -3.507 0.859 1.00 0.00 C ATOM 61 O PRO A 6 -2.219 -3.530 1.359 1.00 0.00 O ATOM 62 CB PRO A 6 -5.680 -3.883 1.730 1.00 0.00 C ATOM 63 CG PRO A 6 -6.854 -3.024 2.031 1.00 0.00 C ATOM 64 CD PRO A 6 -6.620 -1.716 1.310 1.00 0.00 C ATOM 0 HA PRO A 6 -4.053 -2.642 2.593 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -5.812 -4.428 0.795 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -5.517 -4.625 2.511 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -7.777 -3.495 1.692 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -6.953 -2.864 3.105 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -7.193 -1.662 0.384 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.920 -0.864 1.920 1.00 0.00 H new ATOM 72 N VAL A 7 -3.588 -3.948 -0.370 1.00 0.00 N ATOM 73 CA VAL A 7 -2.539 -4.621 -1.136 1.00 0.00 C ATOM 74 C VAL A 7 -1.407 -3.670 -1.554 1.00 0.00 C ATOM 75 O VAL A 7 -0.238 -4.047 -1.537 1.00 0.00 O ATOM 76 CB VAL A 7 -3.091 -5.406 -2.366 1.00 0.00 C ATOM 77 CG1 VAL A 7 -3.709 -4.491 -3.397 1.00 0.00 C ATOM 78 CG2 VAL A 7 -2.020 -6.291 -2.992 1.00 0.00 C ATOM 0 H VAL A 7 -4.482 -3.856 -0.853 1.00 0.00 H new ATOM 0 HA VAL A 7 -2.113 -5.355 -0.452 1.00 0.00 H new ATOM 0 HB VAL A 7 -3.885 -6.053 -1.992 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -4.079 -5.083 -4.234 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -4.536 -3.942 -2.947 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -2.958 -3.786 -3.755 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -2.440 -6.822 -3.846 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -1.186 -5.673 -3.324 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -1.667 -7.011 -2.254 1.00 0.00 H new ATOM 88 N CYS A 8 -1.730 -2.430 -1.867 1.00 0.00 N ATOM 89 CA CYS A 8 -0.699 -1.508 -2.299 1.00 0.00 C ATOM 90 C CYS A 8 0.144 -1.110 -1.108 1.00 0.00 C ATOM 91 O CYS A 8 1.369 -1.091 -1.185 1.00 0.00 O ATOM 92 CB CYS A 8 -1.273 -0.265 -2.931 1.00 0.00 C ATOM 93 SG CYS A 8 -2.498 -0.517 -4.258 1.00 0.00 S ATOM 0 H CYS A 8 -2.674 -2.045 -1.832 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.096 -2.017 -3.051 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.738 0.333 -2.147 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.449 0.324 -3.335 1.00 0.00 H new ATOM 0 HG CYS A 8 -3.625 -0.907 -3.740 1.00 0.00 H new ATOM 98 N SER A 9 -0.518 -0.868 0.022 1.00 0.00 N ATOM 99 CA SER A 9 0.146 -0.489 1.236 1.00 0.00 C ATOM 100 C SER A 9 0.954 -1.675 1.817 1.00 0.00 C ATOM 101 O SER A 9 1.682 -1.526 2.792 1.00 0.00 O ATOM 102 CB SER A 9 -0.881 0.006 2.239 1.00 0.00 C ATOM 103 OG SER A 9 -1.663 1.061 1.680 1.00 0.00 O ATOM 0 H SER A 9 -1.532 -0.933 0.106 1.00 0.00 H new ATOM 0 HA SER A 9 0.850 0.314 1.020 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.531 -0.816 2.538 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.377 0.357 3.140 1.00 0.00 H new ATOM 0 HG SER A 9 -2.292 0.691 1.026 1.00 0.00 H new ATOM 109 N ALA A 10 0.768 -2.851 1.240 1.00 0.00 N ATOM 110 CA ALA A 10 1.540 -4.017 1.600 1.00 0.00 C ATOM 111 C ALA A 10 2.747 -4.114 0.684 1.00 0.00 C ATOM 112 O ALA A 10 3.843 -4.458 1.119 1.00 0.00 O ATOM 113 CB ALA A 10 0.692 -5.269 1.488 1.00 0.00 C ATOM 0 H ALA A 10 0.076 -3.019 0.509 1.00 0.00 H new ATOM 0 HA ALA A 10 1.874 -3.925 2.634 1.00 0.00 H new ATOM 0 HB1 ALA A 10 1.289 -6.139 1.763 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -0.164 -5.190 2.158 1.00 0.00 H new ATOM 0 HB3 ALA A 10 0.340 -5.380 0.462 1.00 0.00 H new ATOM 119 N MET A 11 2.533 -3.802 -0.598 1.00 0.00 N ATOM 120 CA MET A 11 3.609 -3.794 -1.599 1.00 0.00 C ATOM 121 C MET A 11 4.613 -2.732 -1.252 1.00 0.00 C ATOM 122 O MET A 11 5.829 -2.908 -1.394 1.00 0.00 O ATOM 123 CB MET A 11 3.060 -3.569 -3.013 1.00 0.00 C ATOM 124 CG MET A 11 2.152 -4.678 -3.516 1.00 0.00 C ATOM 125 SD MET A 11 3.000 -6.263 -3.660 1.00 0.00 S ATOM 126 CE MET A 11 1.662 -7.305 -4.238 1.00 0.00 C ATOM 0 H MET A 11 1.618 -3.550 -0.971 1.00 0.00 H new ATOM 0 HA MET A 11 4.094 -4.770 -1.588 1.00 0.00 H new ATOM 0 HB2 MET A 11 2.509 -2.629 -3.031 1.00 0.00 H new ATOM 0 HB3 MET A 11 3.898 -3.461 -3.702 1.00 0.00 H new ATOM 0 HG2 MET A 11 1.305 -4.784 -2.838 1.00 0.00 H new ATOM 0 HG3 MET A 11 1.748 -4.398 -4.489 1.00 0.00 H new ATOM 0 HE1 MET A 11 2.027 -8.323 -4.376 1.00 0.00 H new ATOM 0 HE2 MET A 11 0.857 -7.305 -3.503 1.00 0.00 H new ATOM 0 HE3 MET A 11 1.287 -6.922 -5.187 1.00 0.00 H new ATOM 136 N SER A 12 4.104 -1.651 -0.809 1.00 0.00 N ATOM 137 CA SER A 12 4.884 -0.591 -0.314 1.00 0.00 C ATOM 138 C SER A 12 4.325 -0.183 1.036 1.00 0.00 C ATOM 139 O SER A 12 3.399 0.620 1.120 1.00 0.00 O ATOM 140 CB SER A 12 4.878 0.581 -1.279 1.00 0.00 C ATOM 141 OG SER A 12 5.869 1.543 -0.933 1.00 0.00 O ATOM 0 H SER A 12 3.100 -1.474 -0.780 1.00 0.00 H new ATOM 0 HA SER A 12 5.920 -0.912 -0.205 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.056 0.221 -2.292 1.00 0.00 H new ATOM 0 HB3 SER A 12 3.895 1.052 -1.276 1.00 0.00 H new ATOM 0 HG SER A 12 5.842 2.285 -1.573 1.00 0.00 H new ATOM 147 N PRO A 13 4.859 -0.754 2.130 1.00 0.00 N ATOM 148 CA PRO A 13 4.396 -0.435 3.481 1.00 0.00 C ATOM 149 C PRO A 13 4.929 0.913 3.952 1.00 0.00 C ATOM 150 O PRO A 13 4.711 1.331 5.092 1.00 0.00 O ATOM 151 CB PRO A 13 4.951 -1.574 4.329 1.00 0.00 C ATOM 152 CG PRO A 13 6.159 -2.055 3.597 1.00 0.00 C ATOM 153 CD PRO A 13 5.935 -1.775 2.138 1.00 0.00 C ATOM 0 HA PRO A 13 3.311 -0.350 3.542 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.209 -1.230 5.331 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.217 -2.372 4.445 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.054 -1.545 3.954 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.312 -3.121 3.765 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.841 -1.404 1.659 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.636 -2.675 1.600 1.00 0.00 H new ATOM 161 N ILE A 14 5.628 1.576 3.057 1.00 0.00 N ATOM 162 CA ILE A 14 6.193 2.877 3.300 1.00 0.00 C ATOM 163 C ILE A 14 5.132 3.938 3.007 1.00 0.00 C ATOM 164 O ILE A 14 5.235 5.103 3.399 1.00 0.00 O ATOM 165 CB ILE A 14 7.450 3.104 2.408 1.00 0.00 C ATOM 166 CG1 ILE A 14 8.401 1.899 2.520 1.00 0.00 C ATOM 167 CG2 ILE A 14 8.183 4.384 2.817 1.00 0.00 C ATOM 168 CD1 ILE A 14 9.588 1.957 1.582 1.00 0.00 C ATOM 0 H ILE A 14 5.821 1.215 2.123 1.00 0.00 H new ATOM 0 HA ILE A 14 6.505 2.949 4.342 1.00 0.00 H new ATOM 0 HB ILE A 14 7.121 3.209 1.374 1.00 0.00 H new ATOM 0 HG12 ILE A 14 8.765 1.832 3.545 1.00 0.00 H new ATOM 0 HG13 ILE A 14 7.839 0.987 2.321 1.00 0.00 H new ATOM 0 HG21 ILE A 14 9.057 4.522 2.181 1.00 0.00 H new ATOM 0 HG22 ILE A 14 7.514 5.238 2.705 1.00 0.00 H new ATOM 0 HG23 ILE A 14 8.500 4.305 3.857 1.00 0.00 H new ATOM 0 HD11 ILE A 14 10.208 1.072 1.724 1.00 0.00 H new ATOM 0 HD12 ILE A 14 9.236 1.992 0.551 1.00 0.00 H new ATOM 0 HD13 ILE A 14 10.176 2.850 1.795 1.00 0.00 H new ATOM 180 N CYS A 15 4.118 3.510 2.337 1.00 0.00 N ATOM 181 CA CYS A 15 3.031 4.362 1.951 1.00 0.00 C ATOM 182 C CYS A 15 1.740 3.542 1.980 1.00 0.00 C ATOM 183 O CYS A 15 1.340 2.942 0.971 1.00 0.00 O ATOM 184 CB CYS A 15 3.291 4.892 0.541 1.00 0.00 C ATOM 185 SG CYS A 15 2.341 6.395 0.076 1.00 0.00 S ATOM 0 H CYS A 15 4.013 2.542 2.033 1.00 0.00 H new ATOM 0 HA CYS A 15 2.940 5.206 2.634 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.354 5.110 0.444 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.061 4.102 -0.174 1.00 0.00 H new ATOM 0 HG CYS A 15 2.650 6.746 -1.137 1.00 0.00 H new