USER MOD reduce.3.24.130724 H: found=0, std=0, add=82, rem=0, adj=5 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 180:sc= 1.02 USER MOD Set 1.2: A 5 SER OG : rot -86:sc= -0.0343 USER MOD Single : A 1 SER N :NH3+ 135:sc= 0.083 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 TYR OH : rot 180:sc=-0.00892 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -1.437 -7.826 4.107 1.00 0.00 N ATOM 2 CA SER A 1 -2.056 -6.948 3.080 1.00 0.00 C ATOM 3 C SER A 1 -1.553 -5.514 3.206 1.00 0.00 C ATOM 4 O SER A 1 -0.976 -5.135 4.225 1.00 0.00 O ATOM 5 CB SER A 1 -3.575 -6.993 3.253 1.00 0.00 C ATOM 6 OG SER A 1 -4.145 -8.044 2.491 1.00 0.00 O ATOM 0 H1 SER A 1 -2.169 -8.428 4.536 1.00 0.00 H new ATOM 0 H2 SER A 1 -0.714 -8.425 3.661 1.00 0.00 H new ATOM 0 H3 SER A 1 -0.995 -7.240 4.844 1.00 0.00 H new ATOM 0 HA SER A 1 -1.780 -7.306 2.088 1.00 0.00 H new ATOM 0 HB2 SER A 1 -3.820 -7.129 4.306 1.00 0.00 H new ATOM 0 HB3 SER A 1 -4.007 -6.041 2.945 1.00 0.00 H new ATOM 0 HG SER A 1 -5.116 -8.052 2.620 1.00 0.00 H new ATOM 14 N CYS A 2 -1.775 -4.721 2.162 1.00 0.00 N ATOM 15 CA CYS A 2 -1.343 -3.328 2.157 1.00 0.00 C ATOM 16 C CYS A 2 -2.514 -2.394 2.443 1.00 0.00 C ATOM 17 O CYS A 2 -3.455 -2.302 1.655 1.00 0.00 O ATOM 18 CB CYS A 2 -0.711 -2.974 0.810 1.00 0.00 C ATOM 19 SG CYS A 2 0.573 -4.145 0.259 1.00 0.00 S ATOM 0 H CYS A 2 -2.251 -5.019 1.310 1.00 0.00 H new ATOM 0 HA CYS A 2 -0.600 -3.201 2.944 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.495 -2.929 0.054 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.274 -1.978 0.876 1.00 0.00 H new ATOM 24 N THR A 3 -2.449 -1.702 3.576 1.00 0.00 N ATOM 25 CA THR A 3 -3.504 -0.774 3.966 1.00 0.00 C ATOM 26 C THR A 3 -3.511 0.451 3.057 1.00 0.00 C ATOM 27 O THR A 3 -2.791 0.500 2.060 1.00 0.00 O ATOM 28 CB THR A 3 -3.321 -0.342 5.421 1.00 0.00 C ATOM 29 OG1 THR A 3 -2.179 0.484 5.559 1.00 0.00 O ATOM 30 CG2 THR A 3 -3.161 -1.507 6.375 1.00 0.00 C ATOM 0 H THR A 3 -1.677 -1.766 4.240 1.00 0.00 H new ATOM 0 HA THR A 3 -4.461 -1.286 3.865 1.00 0.00 H new ATOM 0 HB THR A 3 -4.233 0.197 5.679 1.00 0.00 H new ATOM 0 HG1 THR A 3 -2.080 0.751 6.497 1.00 0.00 H new ATOM 0 HG21 THR A 3 -3.035 -1.131 7.390 1.00 0.00 H new ATOM 0 HG22 THR A 3 -4.048 -2.139 6.329 1.00 0.00 H new ATOM 0 HG23 THR A 3 -2.285 -2.090 6.093 1.00 0.00 H new ATOM 38 N LYS A 4 -4.326 1.439 3.410 1.00 0.00 N ATOM 39 CA LYS A 4 -4.422 2.664 2.625 1.00 0.00 C ATOM 40 C LYS A 4 -3.626 3.792 3.275 1.00 0.00 C ATOM 41 O LYS A 4 -3.968 4.966 3.132 1.00 0.00 O ATOM 42 CB LYS A 4 -5.886 3.081 2.467 1.00 0.00 C ATOM 43 CG LYS A 4 -6.637 2.279 1.413 1.00 0.00 C ATOM 44 CD LYS A 4 -7.568 1.255 2.043 1.00 0.00 C ATOM 45 CE LYS A 4 -8.805 1.914 2.634 1.00 0.00 C ATOM 46 NZ LYS A 4 -9.893 2.056 1.628 1.00 0.00 N ATOM 0 H LYS A 4 -4.928 1.416 4.233 1.00 0.00 H new ATOM 0 HA LYS A 4 -4.000 2.468 1.640 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -6.392 2.970 3.426 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -5.928 4.138 2.205 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -7.214 2.956 0.783 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -5.923 1.771 0.765 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -7.868 0.524 1.292 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -7.037 0.711 2.824 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -9.164 1.322 3.476 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -8.541 2.897 3.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -10.718 2.509 2.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -9.559 2.642 0.836 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -10.163 1.116 1.274 1.00 0.00 H new ATOM 60 N SER A 5 -2.564 3.430 3.988 1.00 0.00 N ATOM 61 CA SER A 5 -1.722 4.416 4.656 1.00 0.00 C ATOM 62 C SER A 5 -1.029 5.313 3.636 1.00 0.00 C ATOM 63 O SER A 5 -0.998 5.005 2.445 1.00 0.00 O ATOM 64 CB SER A 5 -0.681 3.719 5.534 1.00 0.00 C ATOM 65 OG SER A 5 -0.330 2.453 5.005 1.00 0.00 O ATOM 0 H SER A 5 -2.267 2.463 4.118 1.00 0.00 H new ATOM 0 HA SER A 5 -2.358 5.036 5.287 1.00 0.00 H new ATOM 0 HB2 SER A 5 0.209 4.343 5.612 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.075 3.598 6.543 1.00 0.00 H new ATOM 0 HG SER A 5 -0.962 1.777 5.328 1.00 0.00 H new ATOM 71 N ILE A 6 -0.477 6.425 4.110 1.00 0.00 N ATOM 72 CA ILE A 6 0.212 7.369 3.237 1.00 0.00 C ATOM 73 C ILE A 6 1.659 7.589 3.691 1.00 0.00 C ATOM 74 O ILE A 6 1.909 8.411 4.574 1.00 0.00 O ATOM 75 CB ILE A 6 -0.510 8.729 3.203 1.00 0.00 C ATOM 76 CG1 ILE A 6 -2.007 8.532 2.958 1.00 0.00 C ATOM 77 CG2 ILE A 6 0.095 9.621 2.129 1.00 0.00 C ATOM 78 CD1 ILE A 6 -2.324 7.921 1.611 1.00 0.00 C ATOM 0 H ILE A 6 -0.493 6.695 5.094 1.00 0.00 H new ATOM 0 HA ILE A 6 0.208 6.934 2.237 1.00 0.00 H new ATOM 0 HB ILE A 6 -0.381 9.216 4.169 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -2.414 7.894 3.742 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -2.510 9.496 3.038 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -0.425 10.579 2.116 1.00 0.00 H new ATOM 0 HG22 ILE A 6 1.151 9.784 2.344 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -0.007 9.140 1.156 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -3.403 7.811 1.506 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -1.947 8.569 0.820 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -1.850 6.942 1.535 1.00 0.00 H new ATOM 90 N PRO A 7 2.643 6.866 3.105 1.00 0.00 N ATOM 91 CA PRO A 7 2.419 5.867 2.045 1.00 0.00 C ATOM 92 C PRO A 7 1.812 4.570 2.582 1.00 0.00 C ATOM 93 O PRO A 7 1.715 4.384 3.796 1.00 0.00 O ATOM 94 CB PRO A 7 3.826 5.611 1.506 1.00 0.00 C ATOM 95 CG PRO A 7 4.720 5.871 2.666 1.00 0.00 C ATOM 96 CD PRO A 7 4.074 6.981 3.449 1.00 0.00 C ATOM 0 HA PRO A 7 1.712 6.220 1.294 1.00 0.00 H new ATOM 0 HB2 PRO A 7 3.933 4.589 1.144 1.00 0.00 H new ATOM 0 HB3 PRO A 7 4.057 6.271 0.670 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.834 4.977 3.279 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.717 6.158 2.333 1.00 0.00 H new ATOM 0 HD2 PRO A 7 4.239 6.864 4.520 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.476 7.955 3.169 1.00 0.00 H new ATOM 104 N PRO A 8 1.394 3.649 1.689 1.00 0.00 N ATOM 105 CA PRO A 8 0.803 2.371 2.101 1.00 0.00 C ATOM 106 C PRO A 8 1.830 1.442 2.737 1.00 0.00 C ATOM 107 O PRO A 8 2.982 1.387 2.307 1.00 0.00 O ATOM 108 CB PRO A 8 0.282 1.777 0.789 1.00 0.00 C ATOM 109 CG PRO A 8 1.134 2.388 -0.267 1.00 0.00 C ATOM 110 CD PRO A 8 1.468 3.772 0.216 1.00 0.00 C ATOM 0 HA PRO A 8 0.029 2.504 2.857 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.366 0.690 0.786 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -0.770 2.016 0.636 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.039 1.801 -0.425 1.00 0.00 H new ATOM 0 HG3 PRO A 8 0.607 2.425 -1.220 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.460 4.083 -0.112 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.761 4.511 -0.161 1.00 0.00 H new ATOM 118 N GLN A 9 1.408 0.717 3.769 1.00 0.00 N ATOM 119 CA GLN A 9 2.297 -0.206 4.466 1.00 0.00 C ATOM 120 C GLN A 9 1.934 -1.656 4.162 1.00 0.00 C ATOM 121 O GLN A 9 0.819 -2.099 4.441 1.00 0.00 O ATOM 122 CB GLN A 9 2.235 0.034 5.975 1.00 0.00 C ATOM 123 CG GLN A 9 3.067 1.220 6.436 1.00 0.00 C ATOM 124 CD GLN A 9 4.412 0.806 6.999 1.00 0.00 C ATOM 125 OE1 GLN A 9 5.446 0.974 6.352 1.00 0.00 O ATOM 126 NE2 GLN A 9 4.405 0.261 8.209 1.00 0.00 N ATOM 0 H GLN A 9 0.458 0.751 4.140 1.00 0.00 H new ATOM 0 HA GLN A 9 3.311 -0.022 4.112 1.00 0.00 H new ATOM 0 HB2 GLN A 9 1.197 0.193 6.267 1.00 0.00 H new ATOM 0 HB3 GLN A 9 2.578 -0.863 6.492 1.00 0.00 H new ATOM 0 HG2 GLN A 9 3.222 1.898 5.597 1.00 0.00 H new ATOM 0 HG3 GLN A 9 2.514 1.773 7.195 1.00 0.00 H new ATOM 0 HE21 GLN A 9 3.524 0.141 8.709 1.00 0.00 H new ATOM 0 HE22 GLN A 9 5.280 -0.038 8.639 1.00 0.00 H new ATOM 135 N CYS A 10 2.885 -2.391 3.598 1.00 0.00 N ATOM 136 CA CYS A 10 2.669 -3.792 3.268 1.00 0.00 C ATOM 137 C CYS A 10 3.388 -4.693 4.264 1.00 0.00 C ATOM 138 O CYS A 10 4.533 -4.434 4.636 1.00 0.00 O ATOM 139 CB CYS A 10 3.156 -4.093 1.850 1.00 0.00 C ATOM 140 SG CYS A 10 2.308 -3.134 0.554 1.00 0.00 S ATOM 0 H CYS A 10 3.812 -2.039 3.360 1.00 0.00 H new ATOM 0 HA CYS A 10 1.599 -3.991 3.321 1.00 0.00 H new ATOM 0 HB2 CYS A 10 4.226 -3.892 1.794 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.020 -5.156 1.648 1.00 0.00 H new ATOM 145 N TYR A 11 2.709 -5.747 4.697 1.00 0.00 N ATOM 146 CA TYR A 11 3.285 -6.682 5.657 1.00 0.00 C ATOM 147 C TYR A 11 3.853 -7.907 4.947 1.00 0.00 C ATOM 148 O TYR A 11 5.056 -8.189 5.128 1.00 0.00 O ATOM 149 CB TYR A 11 2.234 -7.116 6.686 1.00 0.00 C ATOM 150 CG TYR A 11 1.287 -6.013 7.122 1.00 0.00 C ATOM 151 CD1 TYR A 11 1.707 -4.689 7.209 1.00 0.00 C ATOM 152 CD2 TYR A 11 -0.032 -6.303 7.451 1.00 0.00 C ATOM 153 CE1 TYR A 11 0.841 -3.689 7.610 1.00 0.00 C ATOM 154 CE2 TYR A 11 -0.903 -5.308 7.852 1.00 0.00 C ATOM 155 CZ TYR A 11 -0.463 -4.004 7.929 1.00 0.00 C ATOM 156 OH TYR A 11 -1.328 -3.011 8.330 1.00 0.00 O ATOM 157 OXT TYR A 11 3.091 -8.572 4.215 1.00 0.00 O ATOM 0 H TYR A 11 1.761 -5.977 4.400 1.00 0.00 H new ATOM 0 HA TYR A 11 4.097 -6.172 6.176 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.649 -7.935 6.266 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.745 -7.508 7.566 1.00 0.00 H new ATOM 0 HD1 TYR A 11 2.727 -4.439 6.959 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.382 -7.323 7.392 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.184 -2.667 7.673 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -1.925 -5.551 8.104 1.00 0.00 H new ATOM 0 HH TYR A 11 -2.208 -3.400 8.516 1.00 0.00 H new TER 167 TYR A 11