USER MOD reduce.3.24.130724 H: found=0, std=0, add=110, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 98 hydrogens (43 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 NoAdj-H: A 6 DTR HN2 : A 6 DTR N : A 5 GLU C :(H bumps) USER MOD NoAdj-H: A 6 DTR H : A 6 DTR N : A 5 GLU C :(H bumps) USER MOD NoAdj-H: A 7 IAM HN2 : A 7 IAM N : A 6 DTR C :(H bumps) USER MOD NoAdj-H: A 7 IAM H : A 7 IAM N : A 6 DTR C :(H bumps) USER MOD NoAdj-H: A 10 HHK H2 : A 10 HHK N : A 9 PHE C :(H bumps) USER MOD Single : A 1 TYR N :NH3+ 138:sc= 0.937 (180deg=0.297) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot -101:sc= -1.7! USER MOD Single : A 11 SER OG : rot 180:sc= 0.0521 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 6.887 -8.222 -1.565 1.00 0.00 N ATOM 2 CA TYR A 1 6.464 -7.755 -0.256 1.00 0.00 C ATOM 3 C TYR A 1 5.036 -7.208 -0.302 1.00 0.00 C ATOM 4 O TYR A 1 4.489 -6.981 -1.380 1.00 0.00 O ATOM 5 CB TYR A 1 7.420 -6.618 0.113 1.00 0.00 C ATOM 6 CG TYR A 1 8.888 -6.910 -0.208 1.00 0.00 C ATOM 7 CD1 TYR A 1 9.551 -7.924 0.453 1.00 0.00 C ATOM 8 CD2 TYR A 1 9.548 -6.161 -1.161 1.00 0.00 C ATOM 9 CE1 TYR A 1 10.931 -8.199 0.152 1.00 0.00 C ATOM 10 CE2 TYR A 1 10.929 -6.435 -1.464 1.00 0.00 C ATOM 11 CZ TYR A 1 11.552 -7.441 -0.794 1.00 0.00 C ATOM 12 OH TYR A 1 12.856 -7.700 -1.080 1.00 0.00 O ATOM 0 H1 TYR A 1 7.868 -7.925 -1.739 1.00 0.00 H new ATOM 0 H2 TYR A 1 6.828 -9.260 -1.599 1.00 0.00 H new ATOM 0 H3 TYR A 1 6.268 -7.816 -2.295 1.00 0.00 H new ATOM 0 HA TYR A 1 6.483 -8.571 0.467 1.00 0.00 H new ATOM 0 HB2 TYR A 1 7.116 -5.715 -0.416 1.00 0.00 H new ATOM 0 HB3 TYR A 1 7.326 -6.410 1.179 1.00 0.00 H new ATOM 0 HD1 TYR A 1 9.034 -8.512 1.197 1.00 0.00 H new ATOM 0 HD2 TYR A 1 9.029 -5.369 -1.680 1.00 0.00 H new ATOM 0 HE1 TYR A 1 11.462 -8.988 0.664 1.00 0.00 H new ATOM 0 HE2 TYR A 1 11.458 -5.855 -2.206 1.00 0.00 H new ATOM 0 HH TYR A 1 13.168 -7.082 -1.774 1.00 0.00 H new ATOM 21 N CYS A 2 4.473 -7.013 0.882 1.00 0.00 N ATOM 22 CA CYS A 2 3.119 -6.498 0.991 1.00 0.00 C ATOM 23 C CYS A 2 3.162 -4.984 0.774 1.00 0.00 C ATOM 24 O CYS A 2 3.011 -4.510 -0.352 1.00 0.00 O ATOM 25 CB CYS A 2 2.481 -6.863 2.331 1.00 0.00 C ATOM 26 SG CYS A 2 1.698 -8.519 2.383 1.00 0.00 S ATOM 0 H CYS A 2 4.930 -7.203 1.774 1.00 0.00 H new ATOM 0 HA CYS A 2 2.491 -6.957 0.227 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.245 -6.813 3.107 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.729 -6.113 2.576 1.00 0.00 H new ATOM 30 N LYS A 3 3.369 -4.266 1.868 1.00 0.00 N ATOM 31 CA LYS A 3 3.433 -2.817 1.811 1.00 0.00 C ATOM 32 C LYS A 3 2.013 -2.249 1.749 1.00 0.00 C ATOM 33 O LYS A 3 1.120 -2.861 1.165 1.00 0.00 O ATOM 34 CB LYS A 3 4.326 -2.365 0.655 1.00 0.00 C ATOM 35 CG LYS A 3 5.461 -1.467 1.156 1.00 0.00 C ATOM 36 CD LYS A 3 6.632 -2.303 1.677 1.00 0.00 C ATOM 37 CE LYS A 3 7.753 -2.384 0.641 1.00 0.00 C ATOM 38 NZ LYS A 3 9.075 -2.414 1.307 1.00 0.00 N ATOM 0 H LYS A 3 3.495 -4.662 2.800 1.00 0.00 H new ATOM 0 HA LYS A 3 3.896 -2.421 2.715 1.00 0.00 H new ATOM 0 HB2 LYS A 3 4.743 -3.237 0.151 1.00 0.00 H new ATOM 0 HB3 LYS A 3 3.729 -1.826 -0.081 1.00 0.00 H new ATOM 0 HG2 LYS A 3 5.802 -0.821 0.347 1.00 0.00 H new ATOM 0 HG3 LYS A 3 5.092 -0.817 1.949 1.00 0.00 H new ATOM 0 HD2 LYS A 3 7.015 -1.864 2.598 1.00 0.00 H new ATOM 0 HD3 LYS A 3 6.286 -3.307 1.922 1.00 0.00 H new ATOM 0 HE2 LYS A 3 7.627 -3.278 0.030 1.00 0.00 H new ATOM 0 HE3 LYS A 3 7.697 -1.528 -0.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 9.825 -2.469 0.588 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 9.199 -1.549 1.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 9.131 -3.245 1.930 1.00 0.00 H new ATOM 47 N PHE A 4 1.849 -1.083 2.360 1.00 0.00 N ATOM 48 CA PHE A 4 0.553 -0.426 2.380 1.00 0.00 C ATOM 49 C PHE A 4 0.227 0.187 1.016 1.00 0.00 C ATOM 50 O PHE A 4 -0.409 -0.453 0.180 1.00 0.00 O ATOM 51 CB PHE A 4 0.636 0.690 3.422 1.00 0.00 C ATOM 52 CG PHE A 4 0.563 0.199 4.870 1.00 0.00 C ATOM 53 CD1 PHE A 4 -0.318 -0.780 5.212 1.00 0.00 C ATOM 54 CD2 PHE A 4 1.381 0.738 5.812 1.00 0.00 C ATOM 55 CE1 PHE A 4 -0.385 -1.237 6.554 1.00 0.00 C ATOM 56 CE2 PHE A 4 1.314 0.280 7.155 1.00 0.00 C ATOM 57 CZ PHE A 4 0.433 -0.697 7.497 1.00 0.00 C ATOM 0 H PHE A 4 2.591 -0.578 2.844 1.00 0.00 H new ATOM 0 HA PHE A 4 -0.228 -1.148 2.618 1.00 0.00 H new ATOM 0 HB2 PHE A 4 1.569 1.235 3.281 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -0.176 1.396 3.248 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -0.966 -1.209 4.462 1.00 0.00 H new ATOM 0 HD2 PHE A 4 2.081 1.514 5.540 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -1.085 -2.013 6.826 1.00 0.00 H new ATOM 0 HE2 PHE A 4 1.963 0.708 7.904 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.383 -1.045 8.518 1.00 0.00 H new ATOM 66 N GLU A 5 0.678 1.419 0.835 1.00 0.00 N ATOM 67 CA GLU A 5 0.444 2.125 -0.413 1.00 0.00 C ATOM 68 C GLU A 5 0.659 3.629 -0.221 1.00 0.00 C ATOM 69 O GLU A 5 1.016 4.074 0.869 1.00 0.00 O ATOM 70 CB GLU A 5 -0.961 1.839 -0.949 1.00 0.00 C ATOM 71 CG GLU A 5 -0.903 0.924 -2.173 1.00 0.00 C ATOM 72 CD GLU A 5 -1.249 1.695 -3.450 1.00 0.00 C ATOM 73 OE1 GLU A 5 -1.127 2.927 -3.482 1.00 0.00 O ATOM 0 H GLU A 5 1.204 1.947 1.532 1.00 0.00 H new ATOM 0 HA GLU A 5 1.161 1.765 -1.151 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -1.564 1.373 -0.170 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -1.451 2.776 -1.213 1.00 0.00 H new ATOM 0 HG2 GLU A 5 0.094 0.493 -2.263 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -1.598 0.094 -2.045 1.00 0.00 H new HETATM 80 N DTR A 6 0.434 4.368 -1.296 1.00 0.00 N HETATM 81 CA DTR A 6 0.601 5.811 -1.260 1.00 0.00 C HETATM 82 CB DTR A 6 2.086 6.106 -1.044 1.00 0.00 C HETATM 83 CG DTR A 6 2.992 5.579 -2.158 1.00 0.00 C HETATM 84 CD1 DTR A 6 3.140 4.313 -2.573 1.00 0.00 C HETATM 85 NE1 DTR A 6 4.050 4.222 -3.607 1.00 0.00 N HETATM 86 CE2 DTR A 6 4.512 5.508 -3.868 1.00 0.00 C HETATM 87 CZ2 DTR A 6 5.443 5.940 -4.819 1.00 0.00 C HETATM 88 CH2 DTR A 6 5.711 7.313 -4.849 1.00 0.00 C HETATM 89 CZ3 DTR A 6 5.062 8.161 -3.957 1.00 0.00 C HETATM 90 CE3 DTR A 6 4.129 7.743 -3.000 1.00 0.00 C HETATM 91 CD2 DTR A 6 3.875 6.362 -2.991 1.00 0.00 C HETATM 92 C DTR A 6 -0.216 6.352 -0.084 1.00 0.00 C HETATM 93 O DTR A 6 0.323 7.029 0.791 1.00 0.00 O HETATM 0 HZ3 DTR A 6 5.296 9.224 -4.007 1.00 0.00 H new HETATM 0 HZ2 DTR A 6 5.933 5.244 -5.500 1.00 0.00 H new HETATM 0 HH2 DTR A 6 6.425 7.716 -5.568 1.00 0.00 H new HETATM 0 HE3 DTR A 6 3.638 8.435 -2.316 1.00 0.00 H new HETATM 0 HE1 DTR A 6 4.332 3.369 -4.090 1.00 0.00 H new HETATM 0 HD1 DTR A 6 2.608 3.462 -2.147 1.00 0.00 H new HETATM 0 HB3 DTR A 6 2.223 7.184 -0.957 1.00 0.00 H new HETATM 0 HB2 DTR A 6 2.399 5.667 -0.097 1.00 0.00 H new HETATM 0 HA DTR A 6 0.264 6.278 -2.185 1.00 0.00 H new HETATM 104 N IAM A 7 -1.502 6.032 -0.099 1.00 0.00 N HETATM 105 CA IAM A 7 -2.397 6.477 0.955 1.00 0.00 C HETATM 106 CB IAM A 7 -3.355 7.492 0.329 1.00 0.00 C HETATM 107 CG IAM A 7 -3.651 7.237 -1.150 1.00 0.00 C HETATM 108 CD1 IAM A 7 -4.619 6.350 -1.508 1.00 0.00 C HETATM 109 CE1 IAM A 7 -4.895 6.114 -2.882 1.00 0.00 C HETATM 110 CZ IAM A 7 -4.189 6.775 -3.838 1.00 0.00 C HETATM 111 CE2 IAM A 7 -3.222 7.662 -3.481 1.00 0.00 C HETATM 112 CD2 IAM A 7 -2.947 7.898 -2.108 1.00 0.00 C HETATM 113 CT IAM A 7 -4.488 6.521 -5.327 1.00 0.00 C HETATM 114 NH IAM A 7 -5.819 7.074 -5.660 1.00 0.00 N HETATM 115 CI IAM A 7 -7.041 6.436 -5.125 1.00 0.00 C HETATM 116 CK1 IAM A 7 -7.044 4.940 -5.496 1.00 0.00 C HETATM 117 CK2 IAM A 7 -8.295 7.113 -5.706 1.00 0.00 C HETATM 118 C IAM A 7 -3.206 5.306 1.517 1.00 0.00 C HETATM 119 O IAM A 7 -3.390 5.200 2.728 1.00 0.00 O HETATM 0 HK23 IAM A 7 -8.297 8.169 -5.435 1.00 0.00 H new HETATM 0 HK22 IAM A 7 -8.290 7.017 -6.792 1.00 0.00 H new HETATM 0 HK21 IAM A 7 -9.187 6.633 -5.303 1.00 0.00 H new HETATM 0 HK13 IAM A 7 -7.024 4.834 -6.581 1.00 0.00 H new HETATM 0 HK12 IAM A 7 -6.165 4.457 -5.068 1.00 0.00 H new HETATM 0 HK11 IAM A 7 -7.945 4.469 -5.102 1.00 0.00 H new HETATM 0 HT2 IAM A 7 -3.722 6.986 -5.948 1.00 0.00 H new HETATM 0 HT1 IAM A 7 -4.463 5.452 -5.538 1.00 0.00 H new HETATM 0 HI IAM A 7 -7.052 6.546 -4.041 1.00 0.00 H new HETATM 0 HH IAM A 7 -5.894 7.896 -6.259 1.00 0.00 H new HETATM 0 HE2 IAM A 7 -2.658 8.192 -4.249 1.00 0.00 H new HETATM 0 HE1 IAM A 7 -5.671 5.405 -3.169 1.00 0.00 H new HETATM 0 HD2 IAM A 7 -2.172 8.609 -1.822 1.00 0.00 H new HETATM 0 HD1 IAM A 7 -5.183 5.820 -0.740 1.00 0.00 H new HETATM 0 HB1 IAM A 7 -4.293 7.481 0.884 1.00 0.00 H new HETATM 0 HB IAM A 7 -2.932 8.491 0.438 1.00 0.00 H new HETATM 0 HA IAM A 7 -1.823 6.912 1.773 1.00 0.00 H new ATOM 138 N THR A 8 -3.669 4.459 0.610 1.00 0.00 N ATOM 139 CA THR A 8 -4.455 3.300 0.999 1.00 0.00 C ATOM 140 C THR A 8 -3.608 2.340 1.836 1.00 0.00 C ATOM 141 O THR A 8 -2.450 2.624 2.133 1.00 0.00 O ATOM 142 CB THR A 8 -5.020 2.663 -0.272 1.00 0.00 C ATOM 143 OG1 THR A 8 -3.979 2.825 -1.233 1.00 0.00 O ATOM 144 CG2 THR A 8 -6.191 3.456 -0.854 1.00 0.00 C ATOM 0 H THR A 8 -3.515 4.552 -0.394 1.00 0.00 H new ATOM 0 HA THR A 8 -5.293 3.585 1.636 1.00 0.00 H new ATOM 0 HB THR A 8 -5.344 1.645 -0.055 1.00 0.00 H new ATOM 0 HG1 THR A 8 -4.191 3.580 -1.821 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.554 2.961 -1.754 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.995 3.509 -0.120 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.860 4.464 -1.103 1.00 0.00 H new ATOM 152 N PHE A 9 -4.222 1.220 2.194 1.00 0.00 N ATOM 153 CA PHE A 9 -3.539 0.215 2.991 1.00 0.00 C ATOM 154 C PHE A 9 -3.829 -1.191 2.466 1.00 0.00 C ATOM 155 O PHE A 9 -3.868 -2.150 3.235 1.00 0.00 O ATOM 156 CB PHE A 9 -4.078 0.335 4.418 1.00 0.00 C ATOM 157 CG PHE A 9 -3.096 0.972 5.404 1.00 0.00 C ATOM 158 CD1 PHE A 9 -2.604 2.215 5.164 1.00 0.00 C ATOM 159 CD2 PHE A 9 -2.715 0.293 6.519 1.00 0.00 C ATOM 160 CE1 PHE A 9 -1.692 2.808 6.078 1.00 0.00 C ATOM 161 CE2 PHE A 9 -1.803 0.884 7.434 1.00 0.00 C ATOM 162 CZ PHE A 9 -1.311 2.130 7.194 1.00 0.00 C ATOM 0 H PHE A 9 -5.184 0.987 1.947 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.462 0.374 2.948 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -4.994 0.926 4.401 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -4.346 -0.658 4.779 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -2.906 2.753 4.278 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -3.106 -0.696 6.709 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -1.301 3.797 5.887 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -1.500 0.345 8.319 1.00 0.00 H new ATOM 0 HZ PHE A 9 -0.618 2.580 7.889 1.00 0.00 H new HETATM 171 N HHK A 10 -4.026 -1.271 1.159 1.00 0.00 N HETATM 172 CA HHK A 10 -4.311 -2.544 0.521 1.00 0.00 C HETATM 173 CB HHK A 10 -4.878 -2.325 -0.883 1.00 0.00 C HETATM 174 CG HHK A 10 -6.392 -2.104 -0.834 1.00 0.00 C HETATM 175 CD HHK A 10 -6.753 -0.688 -1.286 1.00 0.00 C HETATM 176 CE HHK A 10 -6.121 -0.366 -2.642 1.00 0.00 C HETATM 177 CZ HHK A 10 -5.005 0.678 -2.463 1.00 0.00 C HETATM 178 CT HHK A 10 -3.996 0.558 -3.619 1.00 0.00 C HETATM 179 NH HHK A 10 -3.341 1.866 -3.841 1.00 0.00 N HETATM 180 C HHK A 10 -3.055 -3.417 0.546 1.00 0.00 C HETATM 181 O HHK A 10 -2.535 -3.796 -0.503 1.00 0.00 O HETATM 0 HZ3 HHK A 10 -5.431 1.681 -2.442 1.00 0.00 H new HETATM 0 HZ2 HHK A 10 -4.500 0.526 -1.509 1.00 0.00 H new HETATM 0 HT2 HHK A 10 -4.505 0.235 -4.527 1.00 0.00 H new HETATM 0 HT1 HHK A 10 -3.248 -0.200 -3.386 1.00 0.00 H new HETATM 0 HH2 HHK A 10 -2.639 1.967 -4.574 1.00 0.00 H new HETATM 0 HH1 HHK A 10 -3.591 2.667 -3.261 1.00 0.00 H new HETATM 0 HG3 HHK A 10 -6.891 -2.832 -1.474 1.00 0.00 H new HETATM 0 HG2 HHK A 10 -6.755 -2.270 0.180 1.00 0.00 H new HETATM 0 HE3 HHK A 10 -5.714 -1.273 -3.088 1.00 0.00 H new HETATM 0 HE2 HHK A 10 -6.880 0.013 -3.326 1.00 0.00 H new HETATM 0 HD3 HHK A 10 -7.836 -0.589 -1.353 1.00 0.00 H new HETATM 0 HD2 HHK A 10 -6.413 0.033 -0.542 1.00 0.00 H new HETATM 0 HB3 HHK A 10 -4.396 -1.463 -1.344 1.00 0.00 H new HETATM 0 HB2 HHK A 10 -4.653 -3.188 -1.509 1.00 0.00 H new HETATM 0 HA HHK A 10 -5.083 -3.080 1.073 1.00 0.00 H new HETATM 0 H HHK A 10 -4.211 -0.399 0.663 1.00 0.00 H new ATOM 197 N SER A 11 -2.600 -3.707 1.756 1.00 0.00 N ATOM 198 CA SER A 11 -1.413 -4.527 1.933 1.00 0.00 C ATOM 199 C SER A 11 -1.728 -5.985 1.590 1.00 0.00 C ATOM 200 O SER A 11 -2.676 -6.561 2.121 1.00 0.00 O ATOM 201 CB SER A 11 -0.879 -4.422 3.364 1.00 0.00 C ATOM 202 OG SER A 11 -1.930 -4.360 4.323 1.00 0.00 O ATOM 0 H SER A 11 -3.032 -3.389 2.624 1.00 0.00 H new ATOM 0 HA SER A 11 -0.640 -4.160 1.258 1.00 0.00 H new ATOM 0 HB2 SER A 11 -0.244 -5.281 3.578 1.00 0.00 H new ATOM 0 HB3 SER A 11 -0.254 -3.533 3.453 1.00 0.00 H new ATOM 0 HG SER A 11 -1.548 -4.295 5.223 1.00 0.00 H new ATOM 207 N CYS A 12 -0.914 -6.540 0.706 1.00 0.00 N ATOM 208 CA CYS A 12 -1.093 -7.921 0.285 1.00 0.00 C ATOM 209 C CYS A 12 -2.368 -8.002 -0.558 1.00 0.00 C ATOM 210 O CYS A 12 -3.248 -8.818 -0.281 1.00 0.00 O ATOM 211 CB CYS A 12 -1.137 -8.874 1.480 1.00 0.00 C ATOM 212 SG CYS A 12 -0.205 -8.306 2.949 1.00 0.00 S ATOM 0 H CYS A 12 -0.128 -6.060 0.268 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.240 -8.236 -0.316 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.178 -9.029 1.765 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.744 -9.842 1.170 1.00 0.00 H new TER 216 CYS A 12