USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 180 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 HIS : no HD1:sc= 0 X(o=0,f=-0.011) USER MOD Set 1.2: A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot -100:sc= 0.0726 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 34:sc= 0.328 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -9.634 -2.388 -0.129 1.00 0.00 N ATOM 2 CA ARG A 1 -8.505 -2.979 0.625 1.00 0.00 C ATOM 3 C ARG A 1 -7.326 -1.966 0.609 1.00 0.00 C ATOM 4 O ARG A 1 -6.642 -1.812 -0.409 1.00 0.00 O ATOM 5 CB ARG A 1 -8.177 -4.374 0.027 1.00 0.00 C ATOM 6 CG ARG A 1 -7.243 -5.244 0.897 1.00 0.00 C ATOM 7 CD ARG A 1 -7.009 -6.642 0.297 1.00 0.00 C ATOM 8 NE ARG A 1 -6.204 -7.477 1.221 1.00 0.00 N ATOM 9 CZ ARG A 1 -5.659 -8.665 0.913 1.00 0.00 C ATOM 10 NH1 ARG A 1 -5.787 -9.256 -0.268 1.00 0.00 N ATOM 11 NH2 ARG A 1 -4.954 -9.277 1.836 1.00 0.00 N ATOM 0 H1 ARG A 1 -10.435 -3.051 -0.131 1.00 0.00 H new ATOM 0 H2 ARG A 1 -9.923 -1.496 0.321 1.00 0.00 H new ATOM 0 H3 ARG A 1 -9.337 -2.201 -1.108 1.00 0.00 H new ATOM 0 HA ARG A 1 -8.745 -3.156 1.673 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -9.110 -4.914 -0.133 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -7.716 -4.236 -0.951 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -6.285 -4.738 1.014 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -7.672 -5.347 1.894 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -7.966 -7.125 0.102 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -6.496 -6.552 -0.661 1.00 0.00 H new ATOM 0 HE ARG A 1 -6.052 -7.121 2.165 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -6.326 -8.806 -1.008 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -5.346 -10.160 -0.436 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -4.834 -8.849 2.754 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -4.526 -10.181 1.635 1.00 0.00 H new ATOM 25 N ILE A 2 -7.126 -1.255 1.735 1.00 0.00 N ATOM 26 CA ILE A 2 -6.132 -0.144 1.843 1.00 0.00 C ATOM 27 C ILE A 2 -5.326 -0.249 3.176 1.00 0.00 C ATOM 28 O ILE A 2 -5.850 -0.644 4.223 1.00 0.00 O ATOM 29 CB ILE A 2 -6.764 1.288 1.671 1.00 0.00 C ATOM 30 CG1 ILE A 2 -7.889 1.646 2.692 1.00 0.00 C ATOM 31 CG2 ILE A 2 -7.229 1.549 0.217 1.00 0.00 C ATOM 32 CD1 ILE A 2 -8.107 3.151 2.909 1.00 0.00 C ATOM 0 H ILE A 2 -7.642 -1.425 2.598 1.00 0.00 H new ATOM 0 HA ILE A 2 -5.446 -0.267 1.005 1.00 0.00 H new ATOM 0 HB ILE A 2 -5.943 1.966 1.904 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -8.825 1.203 2.350 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -7.650 1.186 3.651 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -7.658 2.548 0.146 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -6.376 1.472 -0.457 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -7.981 0.811 -0.063 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -8.907 3.302 3.634 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -7.188 3.601 3.284 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -8.381 3.619 1.963 1.00 0.00 H new ATOM 44 N HIS A 3 -4.049 0.180 3.135 1.00 0.00 N ATOM 45 CA HIS A 3 -3.204 0.367 4.346 1.00 0.00 C ATOM 46 C HIS A 3 -3.584 1.680 5.091 1.00 0.00 C ATOM 47 O HIS A 3 -3.993 1.632 6.253 1.00 0.00 O ATOM 48 CB HIS A 3 -1.709 0.300 3.902 1.00 0.00 C ATOM 49 CG HIS A 3 -0.642 -0.023 4.951 1.00 0.00 C ATOM 50 ND1 HIS A 3 -0.834 -0.170 6.323 1.00 0.00 N ATOM 51 CD2 HIS A 3 0.719 -0.166 4.625 1.00 0.00 C ATOM 52 CE1 HIS A 3 0.468 -0.385 6.700 1.00 0.00 C ATOM 53 NE2 HIS A 3 1.464 -0.398 5.763 1.00 0.00 N ATOM 0 H HIS A 3 -3.568 0.408 2.265 1.00 0.00 H new ATOM 0 HA HIS A 3 -3.375 -0.426 5.074 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -1.632 -0.447 3.112 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -1.454 1.262 3.457 1.00 0.00 H new ATOM 0 HD2 HIS A 3 1.123 -0.103 3.626 1.00 0.00 H new ATOM 0 HE1 HIS A 3 0.707 -0.545 7.741 1.00 0.00 H new ATOM 0 HE2 HIS A 3 2.468 -0.539 5.874 1.00 0.00 H new ATOM 61 N MET A 4 -3.455 2.827 4.396 1.00 0.00 N ATOM 62 CA MET A 4 -3.887 4.154 4.913 1.00 0.00 C ATOM 63 C MET A 4 -4.050 5.117 3.699 1.00 0.00 C ATOM 64 O MET A 4 -5.119 5.178 3.090 1.00 0.00 O ATOM 65 CB MET A 4 -2.983 4.668 6.085 1.00 0.00 C ATOM 66 CG MET A 4 -3.591 5.815 6.905 1.00 0.00 C ATOM 67 SD MET A 4 -2.436 6.289 8.207 1.00 0.00 S ATOM 68 CE MET A 4 -3.353 7.635 8.981 1.00 0.00 C ATOM 0 H MET A 4 -3.050 2.867 3.461 1.00 0.00 H new ATOM 0 HA MET A 4 -4.861 4.084 5.397 1.00 0.00 H new ATOM 0 HB2 MET A 4 -2.769 3.834 6.754 1.00 0.00 H new ATOM 0 HB3 MET A 4 -2.030 4.999 5.673 1.00 0.00 H new ATOM 0 HG2 MET A 4 -3.801 6.668 6.260 1.00 0.00 H new ATOM 0 HG3 MET A 4 -4.541 5.504 7.340 1.00 0.00 H new ATOM 0 HE1 MET A 4 -2.773 8.040 9.810 1.00 0.00 H new ATOM 0 HE2 MET A 4 -3.535 8.420 8.247 1.00 0.00 H new ATOM 0 HE3 MET A 4 -4.306 7.259 9.354 1.00 0.00 H new ATOM 78 N VAL A 5 -2.970 5.836 3.379 1.00 0.00 N ATOM 79 CA VAL A 5 -2.808 6.720 2.207 1.00 0.00 C ATOM 80 C VAL A 5 -1.309 7.132 2.369 1.00 0.00 C ATOM 81 O VAL A 5 -0.912 8.088 3.044 1.00 0.00 O ATOM 82 CB VAL A 5 -3.713 7.953 1.930 1.00 0.00 C ATOM 83 CG1 VAL A 5 -5.042 7.638 1.208 1.00 0.00 C ATOM 84 CG2 VAL A 5 -3.985 8.894 3.126 1.00 0.00 C ATOM 0 H VAL A 5 -2.133 5.820 3.961 1.00 0.00 H new ATOM 0 HA VAL A 5 -3.134 6.161 1.330 1.00 0.00 H new ATOM 0 HB VAL A 5 -3.070 8.503 1.243 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -5.603 8.561 1.060 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -4.831 7.182 0.241 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -5.631 6.949 1.814 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -4.627 9.714 2.805 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -4.478 8.337 3.922 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -3.041 9.296 3.495 1.00 0.00 H new ATOM 94 N TYR A 6 -0.507 6.294 1.740 1.00 0.00 N ATOM 95 CA TYR A 6 0.967 6.252 1.866 1.00 0.00 C ATOM 96 C TYR A 6 1.613 6.894 0.611 1.00 0.00 C ATOM 97 O TYR A 6 2.292 7.920 0.703 1.00 0.00 O ATOM 98 CB TYR A 6 1.366 4.752 2.050 1.00 0.00 C ATOM 99 CG TYR A 6 1.483 4.261 3.499 1.00 0.00 C ATOM 100 CD1 TYR A 6 0.357 3.772 4.168 1.00 0.00 C ATOM 101 CD2 TYR A 6 2.719 4.275 4.152 1.00 0.00 C ATOM 102 CE1 TYR A 6 0.464 3.316 5.479 1.00 0.00 C ATOM 103 CE2 TYR A 6 2.827 3.803 5.459 1.00 0.00 C ATOM 104 CZ TYR A 6 1.699 3.325 6.121 1.00 0.00 C ATOM 105 OH TYR A 6 1.803 2.851 7.403 1.00 0.00 O ATOM 0 H TYR A 6 -0.864 5.588 1.096 1.00 0.00 H new ATOM 0 HA TYR A 6 1.325 6.823 2.723 1.00 0.00 H new ATOM 0 HB2 TYR A 6 0.629 4.135 1.536 1.00 0.00 H new ATOM 0 HB3 TYR A 6 2.322 4.587 1.553 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -0.599 3.748 3.666 1.00 0.00 H new ATOM 0 HD2 TYR A 6 3.593 4.653 3.642 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -0.412 2.955 5.998 1.00 0.00 H new ATOM 0 HE2 TYR A 6 3.785 3.808 5.958 1.00 0.00 H new ATOM 0 HH TYR A 6 2.732 2.926 7.705 1.00 0.00 H new ATOM 115 N SER A 7 1.401 6.238 -0.541 1.00 0.00 N ATOM 116 CA SER A 7 1.992 6.649 -1.842 1.00 0.00 C ATOM 117 C SER A 7 1.017 6.416 -3.026 1.00 0.00 C ATOM 118 O SER A 7 0.595 7.377 -3.676 1.00 0.00 O ATOM 119 CB SER A 7 3.389 6.006 -2.070 1.00 0.00 C ATOM 120 OG SER A 7 4.330 6.446 -1.096 1.00 0.00 O ATOM 0 H SER A 7 0.815 5.405 -0.606 1.00 0.00 H new ATOM 0 HA SER A 7 2.155 7.726 -1.797 1.00 0.00 H new ATOM 0 HB2 SER A 7 3.302 4.920 -2.029 1.00 0.00 H new ATOM 0 HB3 SER A 7 3.750 6.260 -3.067 1.00 0.00 H new ATOM 0 HG SER A 7 4.893 7.151 -1.480 1.00 0.00 H new ATOM 126 N LYS A 8 0.712 5.145 -3.327 1.00 0.00 N ATOM 127 CA LYS A 8 -0.012 4.738 -4.565 1.00 0.00 C ATOM 128 C LYS A 8 -0.796 3.411 -4.334 1.00 0.00 C ATOM 129 O LYS A 8 -0.652 2.699 -3.332 1.00 0.00 O ATOM 130 CB LYS A 8 1.033 4.690 -5.732 1.00 0.00 C ATOM 131 CG LYS A 8 0.615 4.327 -7.178 1.00 0.00 C ATOM 132 CD LYS A 8 -0.437 5.264 -7.808 1.00 0.00 C ATOM 133 CE LYS A 8 -0.838 4.826 -9.227 1.00 0.00 C ATOM 134 NZ LYS A 8 -1.872 5.717 -9.784 1.00 0.00 N ATOM 0 H LYS A 8 0.956 4.360 -2.724 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.781 5.459 -4.842 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.504 5.672 -5.776 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.805 3.979 -5.437 1.00 0.00 H new ATOM 0 HG2 LYS A 8 1.504 4.328 -7.808 1.00 0.00 H new ATOM 0 HG3 LYS A 8 0.223 3.310 -7.182 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.323 5.289 -7.174 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -0.041 6.279 -7.842 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.039 4.832 -9.874 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.210 3.802 -9.204 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.125 5.400 -10.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -2.716 5.691 -9.177 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.506 6.689 -9.827 1.00 0.00 H new ATOM 147 N ARG A 9 -1.619 3.094 -5.347 1.00 0.00 N ATOM 148 CA ARG A 9 -2.280 1.765 -5.528 1.00 0.00 C ATOM 149 C ARG A 9 -1.288 0.564 -5.422 1.00 0.00 C ATOM 150 O ARG A 9 -1.248 -0.121 -4.396 1.00 0.00 O ATOM 151 CB ARG A 9 -3.080 1.788 -6.865 1.00 0.00 C ATOM 152 CG ARG A 9 -4.451 2.494 -6.788 1.00 0.00 C ATOM 153 CD ARG A 9 -5.206 2.478 -8.132 1.00 0.00 C ATOM 154 NE ARG A 9 -6.519 3.166 -8.039 1.00 0.00 N ATOM 155 CZ ARG A 9 -7.681 2.584 -7.691 1.00 0.00 C ATOM 156 NH1 ARG A 9 -7.805 1.302 -7.373 1.00 0.00 N ATOM 157 NH2 ARG A 9 -8.760 3.334 -7.663 1.00 0.00 N ATOM 0 H ARG A 9 -1.856 3.758 -6.084 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.974 1.600 -4.704 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.475 2.282 -7.625 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.234 0.761 -7.197 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -5.062 2.009 -6.027 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.306 3.526 -6.470 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.597 2.961 -8.896 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -5.358 1.447 -8.450 1.00 0.00 H new ATOM 0 HE ARG A 9 -6.542 4.162 -8.257 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -6.987 0.693 -7.383 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -8.718 0.926 -7.118 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -8.699 4.324 -7.901 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -9.658 2.926 -7.404 1.00 0.00 H new ATOM 170 N SER A 10 -0.430 0.398 -6.440 1.00 0.00 N ATOM 171 CA SER A 10 0.852 -0.336 -6.298 1.00 0.00 C ATOM 172 C SER A 10 1.905 0.587 -5.611 1.00 0.00 C ATOM 173 O SER A 10 2.427 1.514 -6.240 1.00 0.00 O ATOM 174 CB SER A 10 1.317 -0.879 -7.670 1.00 0.00 C ATOM 175 OG SER A 10 1.574 0.161 -8.612 1.00 0.00 O ATOM 0 H SER A 10 -0.596 0.762 -7.378 1.00 0.00 H new ATOM 0 HA SER A 10 0.720 -1.207 -5.656 1.00 0.00 H new ATOM 0 HB2 SER A 10 2.221 -1.473 -7.534 1.00 0.00 H new ATOM 0 HB3 SER A 10 0.554 -1.547 -8.070 1.00 0.00 H new ATOM 0 HG SER A 10 1.935 0.943 -8.145 1.00 0.00 H new ATOM 181 N GLY A 11 2.169 0.351 -4.311 1.00 0.00 N ATOM 182 CA GLY A 11 3.092 1.204 -3.515 1.00 0.00 C ATOM 183 C GLY A 11 4.382 0.500 -3.041 1.00 0.00 C ATOM 184 O GLY A 11 4.752 0.650 -1.879 1.00 0.00 O ATOM 0 H GLY A 11 1.760 -0.421 -3.785 1.00 0.00 H new ATOM 0 HA2 GLY A 11 3.368 2.072 -4.114 1.00 0.00 H new ATOM 0 HA3 GLY A 11 2.557 1.576 -2.642 1.00 0.00 H new ATOM 188 N LYS A 12 5.042 -0.200 -3.980 1.00 0.00 N ATOM 189 CA LYS A 12 6.256 -1.061 -3.805 1.00 0.00 C ATOM 190 C LYS A 12 7.004 -1.174 -2.422 1.00 0.00 C ATOM 191 O LYS A 12 7.039 -2.303 -1.921 1.00 0.00 O ATOM 192 CB LYS A 12 7.216 -0.868 -5.019 1.00 0.00 C ATOM 193 CG LYS A 12 6.838 -1.574 -6.347 1.00 0.00 C ATOM 194 CD LYS A 12 5.653 -0.965 -7.132 1.00 0.00 C ATOM 195 CE LYS A 12 5.347 -1.644 -8.481 1.00 0.00 C ATOM 196 NZ LYS A 12 6.367 -1.369 -9.512 1.00 0.00 N ATOM 0 H LYS A 12 4.732 -0.188 -4.952 1.00 0.00 H new ATOM 0 HA LYS A 12 5.812 -2.056 -3.777 1.00 0.00 H new ATOM 0 HB2 LYS A 12 7.298 0.201 -5.217 1.00 0.00 H new ATOM 0 HB3 LYS A 12 8.206 -1.214 -4.724 1.00 0.00 H new ATOM 0 HG2 LYS A 12 7.714 -1.575 -6.996 1.00 0.00 H new ATOM 0 HG3 LYS A 12 6.604 -2.615 -6.126 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.761 -1.013 -6.508 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.860 0.090 -7.312 1.00 0.00 H new ATOM 0 HE2 LYS A 12 5.272 -2.721 -8.330 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.375 -1.304 -8.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 6.106 -1.852 -10.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 6.423 -0.344 -9.681 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 7.292 -1.717 -9.187 1.00 0.00 H new ATOM 209 N PRO A 13 7.582 -0.131 -1.753 1.00 0.00 N ATOM 210 CA PRO A 13 8.089 -0.270 -0.359 1.00 0.00 C ATOM 211 C PRO A 13 7.032 -0.070 0.785 1.00 0.00 C ATOM 212 O PRO A 13 6.793 -0.986 1.576 1.00 0.00 O ATOM 213 CB PRO A 13 9.249 0.754 -0.370 1.00 0.00 C ATOM 214 CG PRO A 13 8.823 1.853 -1.350 1.00 0.00 C ATOM 215 CD PRO A 13 7.987 1.129 -2.410 1.00 0.00 C ATOM 0 HA PRO A 13 8.393 -1.287 -0.112 1.00 0.00 H new ATOM 0 HB2 PRO A 13 9.420 1.162 0.626 1.00 0.00 H new ATOM 0 HB3 PRO A 13 10.181 0.286 -0.687 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.242 2.627 -0.848 1.00 0.00 H new ATOM 0 HG3 PRO A 13 9.689 2.343 -1.796 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.120 1.720 -2.706 1.00 0.00 H new ATOM 0 HD3 PRO A 13 8.567 0.939 -3.313 1.00 0.00 H new ATOM 223 N ARG A 14 6.438 1.130 0.874 1.00 0.00 N ATOM 224 CA ARG A 14 5.654 1.612 2.058 1.00 0.00 C ATOM 225 C ARG A 14 4.127 1.381 2.075 1.00 0.00 C ATOM 226 O ARG A 14 3.554 0.746 2.964 1.00 0.00 O ATOM 227 CB ARG A 14 6.068 3.084 2.324 1.00 0.00 C ATOM 228 CG ARG A 14 5.654 4.213 1.340 1.00 0.00 C ATOM 229 CD ARG A 14 6.404 5.549 1.544 1.00 0.00 C ATOM 230 NE ARG A 14 7.835 5.499 1.139 1.00 0.00 N ATOM 231 CZ ARG A 14 8.296 5.640 -0.118 1.00 0.00 C ATOM 232 NH1 ARG A 14 7.522 5.840 -1.176 1.00 0.00 N ATOM 233 NH2 ARG A 14 9.594 5.571 -0.307 1.00 0.00 N ATOM 0 H ARG A 14 6.480 1.816 0.121 1.00 0.00 H new ATOM 0 HA ARG A 14 5.926 0.960 2.888 1.00 0.00 H new ATOM 0 HB2 ARG A 14 5.679 3.355 3.305 1.00 0.00 H new ATOM 0 HB3 ARG A 14 7.155 3.104 2.396 1.00 0.00 H new ATOM 0 HG2 ARG A 14 5.823 3.868 0.320 1.00 0.00 H new ATOM 0 HG3 ARG A 14 4.584 4.393 1.443 1.00 0.00 H new ATOM 0 HD2 ARG A 14 5.901 6.329 0.973 1.00 0.00 H new ATOM 0 HD3 ARG A 14 6.342 5.833 2.594 1.00 0.00 H new ATOM 0 HE ARG A 14 8.524 5.345 1.875 1.00 0.00 H new ATOM 0 HH11 ARG A 14 6.510 5.895 -1.064 1.00 0.00 H new ATOM 0 HH12 ARG A 14 7.939 5.938 -2.102 1.00 0.00 H new ATOM 0 HH21 ARG A 14 10.217 5.415 0.485 1.00 0.00 H new ATOM 0 HH22 ARG A 14 9.979 5.673 -1.246 1.00 0.00 H new ATOM 246 N GLY A 15 3.527 1.913 1.019 1.00 0.00 N ATOM 247 CA GLY A 15 2.142 1.575 0.598 1.00 0.00 C ATOM 248 C GLY A 15 1.875 0.141 0.076 1.00 0.00 C ATOM 249 O GLY A 15 0.747 -0.167 -0.309 1.00 0.00 O ATOM 0 H GLY A 15 3.978 2.599 0.414 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.482 1.751 1.447 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.849 2.276 -0.184 1.00 0.00 H new ATOM 253 N TYR A 16 2.907 -0.716 0.062 1.00 0.00 N ATOM 254 CA TYR A 16 2.782 -2.145 -0.326 1.00 0.00 C ATOM 255 C TYR A 16 1.905 -2.986 0.637 1.00 0.00 C ATOM 256 O TYR A 16 1.084 -3.776 0.169 1.00 0.00 O ATOM 257 CB TYR A 16 4.214 -2.722 -0.478 1.00 0.00 C ATOM 258 CG TYR A 16 4.323 -4.175 -0.983 1.00 0.00 C ATOM 259 CD1 TYR A 16 4.400 -4.445 -2.352 1.00 0.00 C ATOM 260 CD2 TYR A 16 4.329 -5.241 -0.074 1.00 0.00 C ATOM 261 CE1 TYR A 16 4.467 -5.759 -2.808 1.00 0.00 C ATOM 262 CE2 TYR A 16 4.388 -6.554 -0.531 1.00 0.00 C ATOM 263 CZ TYR A 16 4.456 -6.813 -1.898 1.00 0.00 C ATOM 264 OH TYR A 16 4.513 -8.106 -2.349 1.00 0.00 O ATOM 0 H TYR A 16 3.857 -0.446 0.318 1.00 0.00 H new ATOM 0 HA TYR A 16 2.248 -2.202 -1.275 1.00 0.00 H new ATOM 0 HB2 TYR A 16 4.769 -2.081 -1.163 1.00 0.00 H new ATOM 0 HB3 TYR A 16 4.711 -2.660 0.490 1.00 0.00 H new ATOM 0 HD1 TYR A 16 4.408 -3.630 -3.060 1.00 0.00 H new ATOM 0 HD2 TYR A 16 4.288 -5.043 0.987 1.00 0.00 H new ATOM 0 HE1 TYR A 16 4.527 -5.961 -3.867 1.00 0.00 H new ATOM 0 HE2 TYR A 16 4.381 -7.372 0.174 1.00 0.00 H new ATOM 0 HH TYR A 16 4.497 -8.720 -1.585 1.00 0.00 H new ATOM 274 N ALA A 17 2.123 -2.844 1.956 1.00 0.00 N ATOM 275 CA ALA A 17 1.567 -3.776 2.981 1.00 0.00 C ATOM 276 C ALA A 17 0.052 -3.887 3.295 1.00 0.00 C ATOM 277 O ALA A 17 -0.347 -4.678 4.149 1.00 0.00 O ATOM 278 CB ALA A 17 2.483 -3.774 4.218 1.00 0.00 C ATOM 0 H ALA A 17 2.684 -2.089 2.350 1.00 0.00 H new ATOM 0 HA ALA A 17 1.583 -4.720 2.437 1.00 0.00 H new ATOM 0 HB1 ALA A 17 2.081 -4.453 4.970 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.483 -4.101 3.931 1.00 0.00 H new ATOM 0 HB3 ALA A 17 2.535 -2.766 4.631 1.00 0.00 H new ATOM 284 N PHE A 18 -0.747 -3.137 2.540 1.00 0.00 N ATOM 285 CA PHE A 18 -2.234 -3.359 2.421 1.00 0.00 C ATOM 286 C PHE A 18 -3.090 -2.707 1.296 1.00 0.00 C ATOM 287 O PHE A 18 -4.240 -3.071 1.036 1.00 0.00 O ATOM 288 CB PHE A 18 -2.988 -3.209 3.770 1.00 0.00 C ATOM 289 CG PHE A 18 -3.466 -4.498 4.457 1.00 0.00 C ATOM 290 CD1 PHE A 18 -4.434 -5.307 3.850 1.00 0.00 C ATOM 291 CD2 PHE A 18 -2.972 -4.853 5.717 1.00 0.00 C ATOM 292 CE1 PHE A 18 -4.884 -6.461 4.483 1.00 0.00 C ATOM 293 CE2 PHE A 18 -3.419 -6.012 6.347 1.00 0.00 C ATOM 294 CZ PHE A 18 -4.374 -6.815 5.730 1.00 0.00 C ATOM 0 H PHE A 18 -0.408 -2.352 1.984 1.00 0.00 H new ATOM 0 HA PHE A 18 -2.157 -4.389 2.071 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -2.336 -2.679 4.464 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.858 -2.574 3.602 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -4.834 -5.034 2.885 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -2.240 -4.225 6.204 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -5.629 -7.082 4.008 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -3.025 -6.288 7.314 1.00 0.00 H new ATOM 0 HZ PHE A 18 -4.720 -7.714 6.219 1.00 0.00 H new ATOM 304 N ILE A 19 -2.443 -1.782 0.644 1.00 0.00 N ATOM 305 CA ILE A 19 -2.912 -1.168 -0.646 1.00 0.00 C ATOM 306 C ILE A 19 -2.631 -2.102 -1.864 1.00 0.00 C ATOM 307 O ILE A 19 -3.571 -2.524 -2.544 1.00 0.00 O ATOM 308 CB ILE A 19 -2.450 0.316 -0.930 1.00 0.00 C ATOM 309 CG1 ILE A 19 -2.332 1.242 0.313 1.00 0.00 C ATOM 310 CG2 ILE A 19 -3.385 0.953 -1.988 1.00 0.00 C ATOM 311 CD1 ILE A 19 -1.692 2.624 0.089 1.00 0.00 C ATOM 0 H ILE A 19 -1.554 -1.401 0.969 1.00 0.00 H new ATOM 0 HA ILE A 19 -3.989 -1.075 -0.505 1.00 0.00 H new ATOM 0 HB ILE A 19 -1.428 0.232 -1.299 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -3.331 1.392 0.721 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -1.753 0.718 1.073 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -3.067 1.977 -2.185 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -3.338 0.375 -2.911 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -4.409 0.956 -1.614 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -1.669 3.171 1.031 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -0.675 2.498 -0.283 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -2.278 3.183 -0.640 1.00 0.00 H new ATOM 323 N GLU A 20 -1.351 -2.425 -2.115 1.00 0.00 N ATOM 324 CA GLU A 20 -0.966 -3.463 -3.126 1.00 0.00 C ATOM 325 C GLU A 20 -1.297 -4.925 -2.690 1.00 0.00 C ATOM 326 O GLU A 20 -1.783 -5.735 -3.484 1.00 0.00 O ATOM 327 CB GLU A 20 0.549 -3.338 -3.439 1.00 0.00 C ATOM 328 CG GLU A 20 0.961 -3.931 -4.809 1.00 0.00 C ATOM 329 CD GLU A 20 2.421 -3.685 -5.205 1.00 0.00 C ATOM 330 OE1 GLU A 20 3.012 -2.620 -5.024 1.00 0.00 O ATOM 331 OE2 GLU A 20 2.985 -4.780 -5.803 1.00 0.00 O ATOM 0 H GLU A 20 -0.558 -1.993 -1.642 1.00 0.00 H new ATOM 0 HA GLU A 20 -1.566 -3.269 -4.015 1.00 0.00 H new ATOM 0 HB2 GLU A 20 0.829 -2.285 -3.412 1.00 0.00 H new ATOM 0 HB3 GLU A 20 1.114 -3.839 -2.653 1.00 0.00 H new ATOM 0 HG2 GLU A 20 0.780 -5.006 -4.793 1.00 0.00 H new ATOM 0 HG3 GLU A 20 0.315 -3.511 -5.580 1.00 0.00 H new ATOM 339 N TYR A 21 -1.056 -5.202 -1.400 1.00 0.00 N ATOM 340 CA TYR A 21 -1.474 -6.455 -0.722 1.00 0.00 C ATOM 341 C TYR A 21 -2.997 -6.391 -0.419 1.00 0.00 C ATOM 342 O TYR A 21 -3.475 -6.005 0.646 1.00 0.00 O ATOM 343 CB TYR A 21 -0.553 -6.643 0.519 1.00 0.00 C ATOM 344 CG TYR A 21 -0.858 -7.846 1.430 1.00 0.00 C ATOM 345 CD1 TYR A 21 -0.530 -9.146 1.029 1.00 0.00 C ATOM 346 CD2 TYR A 21 -1.472 -7.647 2.672 1.00 0.00 C ATOM 347 CE1 TYR A 21 -0.820 -10.230 1.854 1.00 0.00 C ATOM 348 CE2 TYR A 21 -1.756 -8.731 3.499 1.00 0.00 C ATOM 349 CZ TYR A 21 -1.432 -10.022 3.088 1.00 0.00 C ATOM 350 OH TYR A 21 -1.722 -11.089 3.897 1.00 0.00 O ATOM 351 OXT TYR A 21 -3.753 -6.811 -1.484 1.00 0.00 O ATOM 0 H TYR A 21 -0.559 -4.559 -0.783 1.00 0.00 H new ATOM 0 HA TYR A 21 -1.350 -7.342 -1.343 1.00 0.00 H new ATOM 0 HB2 TYR A 21 0.475 -6.733 0.169 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -0.606 -5.737 1.123 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -0.050 -9.309 0.076 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -1.727 -6.647 2.991 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -0.570 -11.232 1.537 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -2.227 -8.571 4.458 1.00 0.00 H new ATOM 0 HH TYR A 21 -2.146 -10.769 4.721 1.00 0.00 H new