USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 94 hydrogens (36 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 5 DTR HN2 : A 5 DTR N : A 4 PHE C :(H bumps) USER MOD NoAdj-H: A 6 IAM HN2 : A 6 IAM N : A 5 DTR C :(H bumps) USER MOD NoAdj-H: A 6 IAM H : A 6 IAM N : A 5 DTR C :(H bumps) USER MOD NoAdj-H: A 8 IYR H2 : A 8 IYR N : A 7 THR C :(H bumps) USER MOD Single : A 1 CYS N :NH3+ -136:sc= 1.13 (180deg=0.0362) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot -141:sc= 0.208! USER MOD Single : A 8 IYR OF : rot -1:sc= 1.08 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.619 -7.853 -2.129 1.00 0.00 N ATOM 2 CA CYS A 1 3.955 -6.667 -2.644 1.00 0.00 C ATOM 3 C CYS A 1 4.341 -5.480 -1.761 1.00 0.00 C ATOM 4 O CYS A 1 5.314 -5.547 -1.012 1.00 0.00 O ATOM 5 CB CYS A 1 2.439 -6.855 -2.718 1.00 0.00 C ATOM 6 SG CYS A 1 1.840 -8.492 -2.156 1.00 0.00 S ATOM 0 H1 CYS A 1 5.019 -8.398 -2.919 1.00 0.00 H new ATOM 0 H2 CYS A 1 5.383 -7.570 -1.482 1.00 0.00 H new ATOM 0 H3 CYS A 1 3.931 -8.441 -1.616 1.00 0.00 H new ATOM 0 HA CYS A 1 4.281 -6.479 -3.667 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.961 -6.082 -2.115 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.118 -6.700 -3.748 1.00 0.00 H new ATOM 12 N LYS A 2 3.557 -4.416 -1.877 1.00 0.00 N ATOM 13 CA LYS A 2 3.804 -3.215 -1.099 1.00 0.00 C ATOM 14 C LYS A 2 2.755 -3.106 0.010 1.00 0.00 C ATOM 15 O LYS A 2 2.077 -2.086 0.128 1.00 0.00 O ATOM 16 CB LYS A 2 3.865 -1.988 -2.011 1.00 0.00 C ATOM 17 CG LYS A 2 5.314 -1.609 -2.326 1.00 0.00 C ATOM 18 CD LYS A 2 5.961 -0.890 -1.141 1.00 0.00 C ATOM 19 CE LYS A 2 6.883 0.234 -1.619 1.00 0.00 C ATOM 20 NZ LYS A 2 8.097 -0.325 -2.250 1.00 0.00 N ATOM 0 H LYS A 2 2.750 -4.362 -2.499 1.00 0.00 H new ATOM 0 HA LYS A 2 4.778 -3.270 -0.613 1.00 0.00 H new ATOM 0 HB2 LYS A 2 3.329 -2.193 -2.938 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.362 -1.149 -1.531 1.00 0.00 H new ATOM 0 HG2 LYS A 2 5.884 -2.506 -2.567 1.00 0.00 H new ATOM 0 HG3 LYS A 2 5.343 -0.966 -3.206 1.00 0.00 H new ATOM 0 HD2 LYS A 2 5.187 -0.479 -0.493 1.00 0.00 H new ATOM 0 HD3 LYS A 2 6.530 -1.603 -0.545 1.00 0.00 H new ATOM 0 HE2 LYS A 2 6.355 0.868 -2.331 1.00 0.00 H new ATOM 0 HE3 LYS A 2 7.162 0.866 -0.776 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 8.711 0.451 -2.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 8.609 -0.911 -1.560 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 7.826 -0.909 -3.066 1.00 0.00 H new ATOM 33 N PHE A 3 2.653 -4.170 0.792 1.00 0.00 N ATOM 34 CA PHE A 3 1.699 -4.207 1.886 1.00 0.00 C ATOM 35 C PHE A 3 1.599 -2.843 2.572 1.00 0.00 C ATOM 36 O PHE A 3 0.548 -2.486 3.102 1.00 0.00 O ATOM 37 CB PHE A 3 2.212 -5.236 2.894 1.00 0.00 C ATOM 38 CG PHE A 3 1.746 -4.987 4.330 1.00 0.00 C ATOM 39 CD1 PHE A 3 0.429 -4.769 4.589 1.00 0.00 C ATOM 40 CD2 PHE A 3 2.650 -4.983 5.347 1.00 0.00 C ATOM 41 CE1 PHE A 3 -0.004 -4.538 5.922 1.00 0.00 C ATOM 42 CE2 PHE A 3 2.217 -4.753 6.680 1.00 0.00 C ATOM 43 CZ PHE A 3 0.899 -4.536 6.938 1.00 0.00 C ATOM 0 H PHE A 3 3.216 -5.014 0.689 1.00 0.00 H new ATOM 0 HA PHE A 3 0.710 -4.467 1.508 1.00 0.00 H new ATOM 0 HB2 PHE A 3 1.884 -6.228 2.584 1.00 0.00 H new ATOM 0 HB3 PHE A 3 3.302 -5.239 2.872 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -0.288 -4.771 3.781 1.00 0.00 H new ATOM 0 HD2 PHE A 3 3.696 -5.155 5.141 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -1.050 -4.364 6.128 1.00 0.00 H new ATOM 0 HE2 PHE A 3 2.933 -4.750 7.488 1.00 0.00 H new ATOM 0 HZ PHE A 3 0.570 -4.362 7.952 1.00 0.00 H new ATOM 53 N PHE A 4 2.708 -2.118 2.540 1.00 0.00 N ATOM 54 CA PHE A 4 2.758 -0.801 3.152 1.00 0.00 C ATOM 55 C PHE A 4 3.323 0.235 2.179 1.00 0.00 C ATOM 56 O PHE A 4 3.522 -0.059 1.001 1.00 0.00 O ATOM 57 CB PHE A 4 3.687 -0.907 4.363 1.00 0.00 C ATOM 58 CG PHE A 4 4.983 -1.673 4.088 1.00 0.00 C ATOM 59 CD1 PHE A 4 5.859 -1.213 3.156 1.00 0.00 C ATOM 60 CD2 PHE A 4 5.257 -2.815 4.775 1.00 0.00 C ATOM 61 CE1 PHE A 4 7.063 -1.924 2.900 1.00 0.00 C ATOM 62 CE2 PHE A 4 6.459 -3.525 4.521 1.00 0.00 C ATOM 63 CZ PHE A 4 7.336 -3.065 3.589 1.00 0.00 C ATOM 0 H PHE A 4 3.578 -2.418 2.100 1.00 0.00 H new ATOM 0 HA PHE A 4 1.754 -0.483 3.435 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.936 0.097 4.706 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.152 -1.398 5.176 1.00 0.00 H new ATOM 0 HD1 PHE A 4 5.640 -0.307 2.610 1.00 0.00 H new ATOM 0 HD2 PHE A 4 4.559 -3.181 5.514 1.00 0.00 H new ATOM 0 HE1 PHE A 4 7.760 -1.559 2.160 1.00 0.00 H new ATOM 0 HE2 PHE A 4 6.677 -4.430 5.068 1.00 0.00 H new ATOM 0 HZ PHE A 4 8.250 -3.606 3.395 1.00 0.00 H new HETATM 73 N DTR A 5 3.565 1.426 2.707 1.00 0.00 N HETATM 74 CA DTR A 5 4.103 2.508 1.899 1.00 0.00 C HETATM 75 CB DTR A 5 4.423 3.650 2.866 1.00 0.00 C HETATM 76 CG DTR A 5 5.613 3.371 3.785 1.00 0.00 C HETATM 77 CD1 DTR A 5 5.700 2.472 4.775 1.00 0.00 C HETATM 78 NE1 DTR A 5 6.935 2.511 5.388 1.00 0.00 N HETATM 79 CE2 DTR A 5 7.684 3.496 4.751 1.00 0.00 C HETATM 80 CZ2 DTR A 5 8.996 3.916 5.004 1.00 0.00 C HETATM 81 CH2 DTR A 5 9.489 4.942 4.188 1.00 0.00 C HETATM 82 CZ3 DTR A 5 8.678 5.480 3.194 1.00 0.00 C HETATM 83 CE3 DTR A 5 7.365 5.070 2.929 1.00 0.00 C HETATM 84 CD2 DTR A 5 6.893 4.039 3.761 1.00 0.00 C HETATM 85 C DTR A 5 3.052 2.884 0.853 1.00 0.00 C HETATM 86 O DTR A 5 1.965 2.310 0.826 1.00 0.00 O HETATM 0 HZ3 DTR A 5 9.094 6.277 2.578 1.00 0.00 H new HETATM 0 HZ2 DTR A 5 9.600 3.469 5.793 1.00 0.00 H new HETATM 0 HH2 DTR A 5 10.502 5.317 4.331 1.00 0.00 H new HETATM 0 HE3 DTR A 5 6.758 5.515 2.141 1.00 0.00 H new HETATM 0 HE1 DTR A 5 7.243 1.926 6.165 1.00 0.00 H new HETATM 0 HD1 DTR A 5 4.895 1.794 5.060 1.00 0.00 H new HETATM 0 HB3 DTR A 5 4.625 4.554 2.291 1.00 0.00 H new HETATM 0 HB2 DTR A 5 3.544 3.852 3.478 1.00 0.00 H new HETATM 0 HA DTR A 5 5.012 2.243 1.359 1.00 0.00 H new HETATM 0 H DTR A 5 3.473 1.540 3.716 1.00 0.00 H new HETATM 97 N IAM A 6 3.413 3.847 0.017 1.00 0.00 N HETATM 98 CA IAM A 6 2.516 4.307 -1.028 1.00 0.00 C HETATM 99 CB IAM A 6 2.235 3.108 -1.936 1.00 0.00 C HETATM 100 CG IAM A 6 1.026 3.294 -2.856 1.00 0.00 C HETATM 101 CD1 IAM A 6 0.634 4.545 -3.218 1.00 0.00 C HETATM 102 CE1 IAM A 6 -0.488 4.717 -4.073 1.00 0.00 C HETATM 103 CZ IAM A 6 -1.170 3.632 -4.526 1.00 0.00 C HETATM 104 CE2 IAM A 6 -0.777 2.382 -4.165 1.00 0.00 C HETATM 105 CD2 IAM A 6 0.345 2.210 -3.310 1.00 0.00 C HETATM 106 CT IAM A 6 -2.384 3.819 -5.453 1.00 0.00 C HETATM 107 NH IAM A 6 -2.261 2.910 -6.612 1.00 0.00 N HETATM 108 CI IAM A 6 -1.225 3.155 -7.640 1.00 0.00 C HETATM 109 CK1 IAM A 6 0.001 2.269 -7.355 1.00 0.00 C HETATM 110 CK2 IAM A 6 -0.809 4.636 -7.604 1.00 0.00 C HETATM 111 C IAM A 6 1.194 4.803 -0.436 1.00 0.00 C HETATM 112 O IAM A 6 1.006 6.004 -0.250 1.00 0.00 O HETATM 0 HK23 IAM A 6 -1.677 5.263 -7.806 1.00 0.00 H new HETATM 0 HK22 IAM A 6 -0.409 4.878 -6.619 1.00 0.00 H new HETATM 0 HK21 IAM A 6 -0.046 4.818 -8.361 1.00 0.00 H new HETATM 0 HK13 IAM A 6 0.403 2.509 -6.371 1.00 0.00 H new HETATM 0 HK12 IAM A 6 -0.294 1.220 -7.380 1.00 0.00 H new HETATM 0 HK11 IAM A 6 0.764 2.449 -8.112 1.00 0.00 H new HETATM 0 HT2 IAM A 6 -3.306 3.611 -4.910 1.00 0.00 H new HETATM 0 HT1 IAM A 6 -2.441 4.853 -5.792 1.00 0.00 H new HETATM 0 HI IAM A 6 -1.625 2.914 -8.625 1.00 0.00 H new HETATM 0 HH IAM A 6 -2.891 2.113 -6.703 1.00 0.00 H new HETATM 0 HE2 IAM A 6 -1.322 1.512 -4.531 1.00 0.00 H new HETATM 0 HE1 IAM A 6 -0.802 5.719 -4.366 1.00 0.00 H new HETATM 0 HD2 IAM A 6 0.659 1.208 -3.018 1.00 0.00 H new HETATM 0 HD1 IAM A 6 1.180 5.415 -2.853 1.00 0.00 H new HETATM 0 HB1 IAM A 6 3.117 2.913 -2.547 1.00 0.00 H new HETATM 0 HB IAM A 6 2.075 2.226 -1.316 1.00 0.00 H new HETATM 0 HA IAM A 6 2.973 5.133 -1.574 1.00 0.00 H new ATOM 131 N THR A 7 0.313 3.852 -0.159 1.00 0.00 N ATOM 132 CA THR A 7 -0.985 4.177 0.408 1.00 0.00 C ATOM 133 C THR A 7 -1.515 3.005 1.235 1.00 0.00 C ATOM 134 O THR A 7 -0.736 2.223 1.781 1.00 0.00 O ATOM 135 CB THR A 7 -1.913 4.582 -0.739 1.00 0.00 C ATOM 136 OG1 THR A 7 -3.119 4.973 -0.088 1.00 0.00 O ATOM 137 CG2 THR A 7 -2.326 3.390 -1.605 1.00 0.00 C ATOM 0 H THR A 7 0.473 2.857 -0.317 1.00 0.00 H new ATOM 0 HA THR A 7 -0.916 5.016 1.101 1.00 0.00 H new ATOM 0 HB THR A 7 -1.419 5.329 -1.361 1.00 0.00 H new ATOM 0 HG1 THR A 7 -3.888 4.664 -0.611 1.00 0.00 H new ATOM 0 HG21 THR A 7 -2.984 3.731 -2.404 1.00 0.00 H new ATOM 0 HG22 THR A 7 -1.438 2.930 -2.038 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.851 2.658 -0.991 1.00 0.00 H new HETATM 145 N IYR A 8 -2.835 2.917 1.300 1.00 0.00 N HETATM 146 CA IYR A 8 -3.479 1.853 2.051 1.00 0.00 C HETATM 147 CB IYR A 8 -4.953 1.788 1.553 1.00 0.00 C HETATM 148 CC IYR A 8 -5.999 2.519 2.401 1.00 0.00 C HETATM 149 CD IYR A 8 -6.634 3.656 1.892 1.00 0.00 C HETATM 150 CE IYR A 8 -7.586 4.327 2.654 1.00 0.00 C HETATM 151 IE IYR A 8 -8.529 6.065 1.861 1.00 0.00 I HETATM 152 CF IYR A 8 -7.911 3.862 3.926 1.00 0.00 C HETATM 153 OF IYR A 8 -8.843 4.522 4.676 1.00 0.00 O HETATM 154 CG IYR A 8 -7.284 2.729 4.438 1.00 0.00 C HETATM 155 CH IYR A 8 -6.332 2.056 3.677 1.00 0.00 C HETATM 156 C IYR A 8 -2.822 0.502 1.758 1.00 0.00 C HETATM 157 O IYR A 8 -2.131 0.347 0.752 1.00 0.00 O HETATM 0 HH IYR A 8 -5.845 1.166 4.077 1.00 0.00 H new HETATM 0 HG IYR A 8 -7.539 2.369 5.435 1.00 0.00 H new HETATM 0 HF IYR A 8 -9.167 5.303 4.181 1.00 0.00 H new HETATM 0 HD IYR A 8 -6.383 4.018 0.895 1.00 0.00 H new HETATM 0 HB3 IYR A 8 -4.989 2.195 0.543 1.00 0.00 H new HETATM 0 HB2 IYR A 8 -5.243 0.740 1.484 1.00 0.00 H new HETATM 0 HA IYR A 8 -3.402 2.053 3.120 1.00 0.00 H new HETATM 0 H IYR A 8 -3.365 3.444 0.606 1.00 0.00 H new ATOM 166 N THR A 9 -3.061 -0.442 2.656 1.00 0.00 N ATOM 167 CA THR A 9 -2.503 -1.775 2.508 1.00 0.00 C ATOM 168 C THR A 9 -3.491 -2.692 1.785 1.00 0.00 C ATOM 169 O THR A 9 -4.696 -2.446 1.804 1.00 0.00 O ATOM 170 CB THR A 9 -2.109 -2.281 3.897 1.00 0.00 C ATOM 171 OG1 THR A 9 -3.352 -2.591 4.520 1.00 0.00 O ATOM 172 CG2 THR A 9 -1.515 -1.179 4.776 1.00 0.00 C ATOM 0 H THR A 9 -3.634 -0.310 3.489 1.00 0.00 H new ATOM 0 HA THR A 9 -1.608 -1.760 1.886 1.00 0.00 H new ATOM 0 HB THR A 9 -1.388 -3.092 3.796 1.00 0.00 H new ATOM 0 HG1 THR A 9 -3.189 -2.928 5.426 1.00 0.00 H new ATOM 0 HG21 THR A 9 -1.253 -1.592 5.750 1.00 0.00 H new ATOM 0 HG22 THR A 9 -0.621 -0.776 4.300 1.00 0.00 H new ATOM 0 HG23 THR A 9 -2.247 -0.382 4.905 1.00 0.00 H new ATOM 180 N SER A 10 -2.946 -3.729 1.168 1.00 0.00 N ATOM 181 CA SER A 10 -3.766 -4.683 0.440 1.00 0.00 C ATOM 182 C SER A 10 -2.882 -5.768 -0.177 1.00 0.00 C ATOM 183 O SER A 10 -3.211 -6.953 -0.111 1.00 0.00 O ATOM 184 CB SER A 10 -4.612 -3.957 -0.635 1.00 0.00 C ATOM 185 OG SER A 10 -5.836 -4.638 -0.933 1.00 0.00 O ATOM 0 H SER A 10 -1.946 -3.930 1.157 1.00 0.00 H new ATOM 0 HA SER A 10 -4.457 -5.165 1.132 1.00 0.00 H new ATOM 0 HB2 SER A 10 -4.838 -2.947 -0.292 1.00 0.00 H new ATOM 0 HB3 SER A 10 -4.025 -3.859 -1.548 1.00 0.00 H new ATOM 0 HG SER A 10 -6.331 -4.138 -1.615 1.00 0.00 H new ATOM 191 N CYS A 11 -1.779 -5.327 -0.762 1.00 0.00 N ATOM 192 CA CYS A 11 -0.846 -6.248 -1.391 1.00 0.00 C ATOM 193 C CYS A 11 -1.376 -6.592 -2.783 1.00 0.00 C ATOM 194 O CYS A 11 -2.152 -7.648 -2.946 1.00 0.00 O ATOM 195 CB CYS A 11 -0.625 -7.499 -0.539 1.00 0.00 C ATOM 196 SG CYS A 11 1.130 -7.932 -0.252 1.00 0.00 S ATOM 0 H CYS A 11 -1.510 -4.345 -0.814 1.00 0.00 H new ATOM 0 HA CYS A 11 0.131 -5.774 -1.482 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.112 -7.355 0.426 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.118 -8.342 -1.022 1.00 0.00 H new TER 201 CYS A 11