USER MOD reduce.3.24.130724 H: found=0, std=0, add=82, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 82 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 3 THR OG1 : rot -75:sc= 1.53 USER MOD Set 1.2: A 5 SER OG : rot -87:sc= 0.838 USER MOD Single : A 1 SER N :NH3+ -134:sc= 0.101 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.0483 USER MOD Single : A 4 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00414) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -2.214 -8.168 0.957 1.00 0.00 N ATOM 2 CA SER A 1 -2.511 -6.784 0.504 1.00 0.00 C ATOM 3 C SER A 1 -1.913 -5.752 1.455 1.00 0.00 C ATOM 4 O SER A 1 -1.539 -6.077 2.582 1.00 0.00 O ATOM 5 CB SER A 1 -4.029 -6.612 0.424 1.00 0.00 C ATOM 6 OG SER A 1 -4.656 -7.049 1.617 1.00 0.00 O ATOM 0 H1 SER A 1 -1.889 -8.736 0.149 1.00 0.00 H new ATOM 0 H2 SER A 1 -1.471 -8.143 1.684 1.00 0.00 H new ATOM 0 H3 SER A 1 -3.074 -8.595 1.356 1.00 0.00 H new ATOM 0 HA SER A 1 -2.063 -6.625 -0.477 1.00 0.00 H new ATOM 0 HB2 SER A 1 -4.270 -5.564 0.246 1.00 0.00 H new ATOM 0 HB3 SER A 1 -4.418 -7.177 -0.423 1.00 0.00 H new ATOM 0 HG SER A 1 -5.625 -6.927 1.541 1.00 0.00 H new ATOM 14 N CYS A 2 -1.827 -4.509 0.993 1.00 0.00 N ATOM 15 CA CYS A 2 -1.273 -3.429 1.803 1.00 0.00 C ATOM 16 C CYS A 2 -2.384 -2.566 2.393 1.00 0.00 C ATOM 17 O CYS A 2 -3.508 -2.554 1.889 1.00 0.00 O ATOM 18 CB CYS A 2 -0.331 -2.565 0.964 1.00 0.00 C ATOM 19 SG CYS A 2 0.873 -3.517 -0.020 1.00 0.00 S ATOM 0 H CYS A 2 -2.133 -4.224 0.063 1.00 0.00 H new ATOM 0 HA CYS A 2 -0.711 -3.876 2.623 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.925 -1.946 0.292 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.210 -1.889 1.625 1.00 0.00 H new ATOM 24 N THR A 3 -2.062 -1.847 3.462 1.00 0.00 N ATOM 25 CA THR A 3 -3.033 -0.980 4.120 1.00 0.00 C ATOM 26 C THR A 3 -3.293 0.274 3.292 1.00 0.00 C ATOM 27 O THR A 3 -2.703 0.461 2.229 1.00 0.00 O ATOM 28 CB THR A 3 -2.536 -0.590 5.514 1.00 0.00 C ATOM 29 OG1 THR A 3 -1.458 0.325 5.423 1.00 0.00 O ATOM 30 CG2 THR A 3 -2.068 -1.771 6.336 1.00 0.00 C ATOM 0 H THR A 3 -1.137 -1.847 3.892 1.00 0.00 H new ATOM 0 HA THR A 3 -3.969 -1.531 4.215 1.00 0.00 H new ATOM 0 HB THR A 3 -3.395 -0.141 6.012 1.00 0.00 H new ATOM 0 HG1 THR A 3 -0.647 -0.151 5.148 1.00 0.00 H new ATOM 0 HG21 THR A 3 -1.729 -1.424 7.312 1.00 0.00 H new ATOM 0 HG22 THR A 3 -2.892 -2.473 6.466 1.00 0.00 H new ATOM 0 HG23 THR A 3 -1.245 -2.269 5.822 1.00 0.00 H new ATOM 38 N LYS A 4 -4.180 1.131 3.788 1.00 0.00 N ATOM 39 CA LYS A 4 -4.518 2.368 3.094 1.00 0.00 C ATOM 40 C LYS A 4 -3.756 3.550 3.688 1.00 0.00 C ATOM 41 O LYS A 4 -4.299 4.646 3.827 1.00 0.00 O ATOM 42 CB LYS A 4 -6.024 2.624 3.170 1.00 0.00 C ATOM 43 CG LYS A 4 -6.537 2.828 4.586 1.00 0.00 C ATOM 44 CD LYS A 4 -8.054 2.923 4.621 1.00 0.00 C ATOM 45 CE LYS A 4 -8.525 3.922 5.664 1.00 0.00 C ATOM 46 NZ LYS A 4 -8.148 3.507 7.044 1.00 0.00 N ATOM 0 H LYS A 4 -4.677 0.991 4.668 1.00 0.00 H new ATOM 0 HA LYS A 4 -4.228 2.261 2.049 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -6.265 3.505 2.575 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -6.550 1.782 2.720 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -6.209 2.001 5.216 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -6.105 3.738 5.003 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -8.424 3.219 3.639 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -8.476 1.942 4.838 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -8.095 4.900 5.449 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -9.608 4.029 5.601 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -8.517 4.198 7.728 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -8.551 2.570 7.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -7.112 3.463 7.122 1.00 0.00 H new ATOM 60 N SER A 5 -2.495 3.317 4.036 1.00 0.00 N ATOM 61 CA SER A 5 -1.657 4.361 4.616 1.00 0.00 C ATOM 62 C SER A 5 -1.008 5.209 3.527 1.00 0.00 C ATOM 63 O SER A 5 -1.014 4.841 2.352 1.00 0.00 O ATOM 64 CB SER A 5 -0.579 3.742 5.507 1.00 0.00 C ATOM 65 OG SER A 5 -0.215 2.452 5.047 1.00 0.00 O ATOM 0 H SER A 5 -2.031 2.415 3.927 1.00 0.00 H new ATOM 0 HA SER A 5 -2.293 5.007 5.221 1.00 0.00 H new ATOM 0 HB2 SER A 5 0.299 4.387 5.522 1.00 0.00 H new ATOM 0 HB3 SER A 5 -0.944 3.676 6.532 1.00 0.00 H new ATOM 0 HG SER A 5 -0.820 1.784 5.432 1.00 0.00 H new ATOM 71 N ILE A 6 -0.451 6.347 3.927 1.00 0.00 N ATOM 72 CA ILE A 6 0.204 7.252 2.989 1.00 0.00 C ATOM 73 C ILE A 6 1.572 7.697 3.518 1.00 0.00 C ATOM 74 O ILE A 6 1.645 8.592 4.361 1.00 0.00 O ATOM 75 CB ILE A 6 -0.659 8.500 2.726 1.00 0.00 C ATOM 76 CG1 ILE A 6 -2.093 8.094 2.384 1.00 0.00 C ATOM 77 CG2 ILE A 6 -0.057 9.334 1.605 1.00 0.00 C ATOM 78 CD1 ILE A 6 -3.012 8.048 3.587 1.00 0.00 C ATOM 0 H ILE A 6 -0.440 6.665 4.896 1.00 0.00 H new ATOM 0 HA ILE A 6 0.337 6.704 2.056 1.00 0.00 H new ATOM 0 HB ILE A 6 -0.680 9.106 3.632 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -2.497 8.797 1.655 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -2.081 7.113 1.909 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -0.678 10.212 1.431 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.948 9.650 1.886 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -0.008 8.738 0.694 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -4.012 7.753 3.270 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -2.632 7.324 4.308 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -3.054 9.034 4.050 1.00 0.00 H new ATOM 90 N PRO A 7 2.686 7.088 3.043 1.00 0.00 N ATOM 91 CA PRO A 7 2.677 6.011 2.036 1.00 0.00 C ATOM 92 C PRO A 7 1.999 4.740 2.549 1.00 0.00 C ATOM 93 O PRO A 7 1.859 4.550 3.757 1.00 0.00 O ATOM 94 CB PRO A 7 4.162 5.751 1.767 1.00 0.00 C ATOM 95 CG PRO A 7 4.863 6.251 2.982 1.00 0.00 C ATOM 96 CD PRO A 7 4.057 7.421 3.468 1.00 0.00 C ATOM 0 HA PRO A 7 2.115 6.296 1.147 1.00 0.00 H new ATOM 0 HB2 PRO A 7 4.355 4.690 1.608 1.00 0.00 H new ATOM 0 HB3 PRO A 7 4.499 6.274 0.872 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.925 5.475 3.745 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.885 6.550 2.748 1.00 0.00 H new ATOM 0 HD2 PRO A 7 4.126 7.536 4.550 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.399 8.357 3.026 1.00 0.00 H new ATOM 104 N PRO A 8 1.565 3.845 1.635 1.00 0.00 N ATOM 105 CA PRO A 8 0.902 2.593 2.019 1.00 0.00 C ATOM 106 C PRO A 8 1.866 1.591 2.643 1.00 0.00 C ATOM 107 O PRO A 8 2.985 1.408 2.162 1.00 0.00 O ATOM 108 CB PRO A 8 0.361 2.057 0.692 1.00 0.00 C ATOM 109 CG PRO A 8 1.270 2.624 -0.342 1.00 0.00 C ATOM 110 CD PRO A 8 1.684 3.977 0.167 1.00 0.00 C ATOM 0 HA PRO A 8 0.134 2.756 2.775 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.369 0.967 0.672 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -0.670 2.371 0.529 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.138 1.982 -0.493 1.00 0.00 H new ATOM 0 HG3 PRO A 8 0.763 2.707 -1.304 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.703 4.224 -0.132 1.00 0.00 H new ATOM 0 HD3 PRO A 8 1.038 4.766 -0.219 1.00 0.00 H new ATOM 118 N GLN A 9 1.426 0.946 3.718 1.00 0.00 N ATOM 119 CA GLN A 9 2.248 -0.040 4.411 1.00 0.00 C ATOM 120 C GLN A 9 1.676 -1.445 4.231 1.00 0.00 C ATOM 121 O GLN A 9 0.486 -1.674 4.447 1.00 0.00 O ATOM 122 CB GLN A 9 2.347 0.310 5.902 1.00 0.00 C ATOM 123 CG GLN A 9 3.764 0.612 6.360 1.00 0.00 C ATOM 124 CD GLN A 9 4.444 -0.590 6.986 1.00 0.00 C ATOM 125 OE1 GLN A 9 4.740 -1.573 6.307 1.00 0.00 O ATOM 126 NE2 GLN A 9 4.694 -0.517 8.288 1.00 0.00 N ATOM 0 H GLN A 9 0.503 1.088 4.129 1.00 0.00 H new ATOM 0 HA GLN A 9 3.248 -0.022 3.978 1.00 0.00 H new ATOM 0 HB2 GLN A 9 1.715 1.174 6.107 1.00 0.00 H new ATOM 0 HB3 GLN A 9 1.953 -0.520 6.489 1.00 0.00 H new ATOM 0 HG2 GLN A 9 4.352 0.954 5.508 1.00 0.00 H new ATOM 0 HG3 GLN A 9 3.742 1.429 7.081 1.00 0.00 H new ATOM 0 HE21 GLN A 9 4.431 0.318 8.812 1.00 0.00 H new ATOM 0 HE22 GLN A 9 5.149 -1.296 8.764 1.00 0.00 H new ATOM 135 N CYS A 10 2.532 -2.381 3.835 1.00 0.00 N ATOM 136 CA CYS A 10 2.111 -3.762 3.625 1.00 0.00 C ATOM 137 C CYS A 10 2.563 -4.648 4.783 1.00 0.00 C ATOM 138 O CYS A 10 3.393 -4.247 5.598 1.00 0.00 O ATOM 139 CB CYS A 10 2.669 -4.291 2.299 1.00 0.00 C ATOM 140 SG CYS A 10 1.412 -5.037 1.211 1.00 0.00 S ATOM 0 H CYS A 10 3.521 -2.209 3.653 1.00 0.00 H new ATOM 0 HA CYS A 10 1.022 -3.786 3.582 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.154 -3.472 1.768 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.438 -5.034 2.511 1.00 0.00 H new ATOM 145 N TYR A 11 2.010 -5.856 4.847 1.00 0.00 N ATOM 146 CA TYR A 11 2.356 -6.799 5.904 1.00 0.00 C ATOM 147 C TYR A 11 2.314 -8.233 5.390 1.00 0.00 C ATOM 148 O TYR A 11 1.947 -8.428 4.211 1.00 0.00 O ATOM 149 CB TYR A 11 1.401 -6.641 7.089 1.00 0.00 C ATOM 150 CG TYR A 11 1.845 -5.598 8.090 1.00 0.00 C ATOM 151 CD1 TYR A 11 1.744 -4.243 7.802 1.00 0.00 C ATOM 152 CD2 TYR A 11 2.365 -5.969 9.325 1.00 0.00 C ATOM 153 CE1 TYR A 11 2.149 -3.287 8.714 1.00 0.00 C ATOM 154 CE2 TYR A 11 2.770 -5.020 10.243 1.00 0.00 C ATOM 155 CZ TYR A 11 2.660 -3.680 9.933 1.00 0.00 C ATOM 156 OH TYR A 11 3.063 -2.731 10.844 1.00 0.00 O ATOM 157 OXT TYR A 11 2.648 -9.151 6.168 1.00 0.00 O ATOM 0 H TYR A 11 1.321 -6.204 4.180 1.00 0.00 H new ATOM 0 HA TYR A 11 3.372 -6.581 6.233 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.412 -6.376 6.715 1.00 0.00 H new ATOM 0 HB3 TYR A 11 1.303 -7.601 7.596 1.00 0.00 H new ATOM 0 HD1 TYR A 11 1.342 -3.931 6.849 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.454 -7.017 9.571 1.00 0.00 H new ATOM 0 HE1 TYR A 11 2.066 -2.237 8.473 1.00 0.00 H new ATOM 0 HE2 TYR A 11 3.171 -5.325 11.198 1.00 0.00 H new ATOM 0 HH TYR A 11 3.397 -3.174 11.652 1.00 0.00 H new TER 167 TYR A 11