USER MOD reduce.3.24.130724 H: found=0, std=0, add=218, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 218 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 Single : A 1 MET CE :methyl -158:sc= -0.289 (180deg=-1.28) USER MOD Single : A 1 MET N :NH3+ 170:sc= 0.0102 (180deg=0.00481) USER MOD Single : A 4 THR OG1 : rot -65:sc= 0.513 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0.0869 USER MOD Single : A 15 TYR OH : rot -119:sc= 0.843 USER MOD Single : A 18 TYR OH : rot 180:sc=-0.00417 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= -0.455 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -11.589 -0.727 -8.940 1.00 0.00 N ATOM 2 CA MET A 1 -10.689 0.277 -8.301 1.00 0.00 C ATOM 3 C MET A 1 -11.173 0.591 -6.882 1.00 0.00 C ATOM 4 O MET A 1 -12.360 0.616 -6.623 1.00 0.00 O ATOM 5 CB MET A 1 -10.787 1.517 -9.191 1.00 0.00 C ATOM 6 CG MET A 1 -9.482 1.691 -9.971 1.00 0.00 C ATOM 7 SD MET A 1 -9.476 0.571 -11.394 1.00 0.00 S ATOM 8 CE MET A 1 -8.485 -0.745 -10.644 1.00 0.00 C ATOM 0 H1 MET A 1 -11.357 -0.807 -9.951 1.00 0.00 H new ATOM 0 H2 MET A 1 -11.460 -1.651 -8.481 1.00 0.00 H new ATOM 0 H3 MET A 1 -12.578 -0.423 -8.835 1.00 0.00 H new ATOM 0 HA MET A 1 -9.663 -0.081 -8.214 1.00 0.00 H new ATOM 0 HB2 MET A 1 -11.625 1.417 -9.881 1.00 0.00 H new ATOM 0 HB3 MET A 1 -10.979 2.400 -8.582 1.00 0.00 H new ATOM 0 HG2 MET A 1 -9.381 2.723 -10.307 1.00 0.00 H new ATOM 0 HG3 MET A 1 -8.629 1.481 -9.326 1.00 0.00 H new ATOM 0 HE1 MET A 1 -8.028 -1.348 -11.428 1.00 0.00 H new ATOM 0 HE2 MET A 1 -7.705 -0.304 -10.024 1.00 0.00 H new ATOM 0 HE3 MET A 1 -9.125 -1.376 -10.028 1.00 0.00 H new ATOM 20 N PRO A 2 -10.231 0.822 -6.009 1.00 0.00 N ATOM 21 CA PRO A 2 -10.563 1.137 -4.599 1.00 0.00 C ATOM 22 C PRO A 2 -11.125 2.550 -4.485 1.00 0.00 C ATOM 23 O PRO A 2 -12.237 2.759 -4.040 1.00 0.00 O ATOM 24 CB PRO A 2 -9.224 1.014 -3.878 1.00 0.00 C ATOM 25 CG PRO A 2 -8.189 1.247 -4.933 1.00 0.00 C ATOM 26 CD PRO A 2 -8.784 0.813 -6.249 1.00 0.00 C ATOM 0 HA PRO A 2 -11.324 0.479 -4.180 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -9.140 1.746 -3.075 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -9.110 0.029 -3.424 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -7.906 2.299 -4.968 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -7.284 0.680 -4.715 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -8.509 1.494 -7.054 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -8.434 -0.178 -6.537 1.00 0.00 H new ATOM 34 N GLY A 3 -10.365 3.514 -4.890 1.00 0.00 N ATOM 35 CA GLY A 3 -10.840 4.925 -4.821 1.00 0.00 C ATOM 36 C GLY A 3 -10.267 5.609 -3.580 1.00 0.00 C ATOM 37 O GLY A 3 -9.279 5.178 -3.018 1.00 0.00 O ATOM 0 H GLY A 3 -9.426 3.392 -5.270 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -10.535 5.465 -5.717 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -11.929 4.950 -4.790 1.00 0.00 H new ATOM 41 N THR A 4 -10.886 6.672 -3.151 1.00 0.00 N ATOM 42 CA THR A 4 -10.392 7.394 -1.945 1.00 0.00 C ATOM 43 C THR A 4 -11.022 6.774 -0.700 1.00 0.00 C ATOM 44 O THR A 4 -11.613 7.452 0.115 1.00 0.00 O ATOM 45 CB THR A 4 -10.785 8.871 -2.036 1.00 0.00 C ATOM 46 OG1 THR A 4 -10.378 9.540 -0.852 1.00 0.00 O ATOM 47 CG2 THR A 4 -12.302 8.990 -2.195 1.00 0.00 C ATOM 0 H THR A 4 -11.717 7.074 -3.585 1.00 0.00 H new ATOM 0 HA THR A 4 -9.307 7.314 -1.887 1.00 0.00 H new ATOM 0 HB THR A 4 -10.296 9.325 -2.898 1.00 0.00 H new ATOM 0 HG1 THR A 4 -10.880 9.187 -0.088 1.00 0.00 H new ATOM 0 HG21 THR A 4 -12.580 10.042 -2.260 1.00 0.00 H new ATOM 0 HG22 THR A 4 -12.614 8.476 -3.104 1.00 0.00 H new ATOM 0 HG23 THR A 4 -12.795 8.537 -1.335 1.00 0.00 H new ATOM 55 N ILE A 5 -10.906 5.486 -0.556 1.00 0.00 N ATOM 56 CA ILE A 5 -11.502 4.808 0.628 1.00 0.00 C ATOM 57 C ILE A 5 -10.707 5.150 1.888 1.00 0.00 C ATOM 58 O ILE A 5 -11.240 5.195 2.979 1.00 0.00 O ATOM 59 CB ILE A 5 -11.480 3.296 0.410 1.00 0.00 C ATOM 60 CG1 ILE A 5 -12.431 2.937 -0.732 1.00 0.00 C ATOM 61 CG2 ILE A 5 -11.929 2.588 1.689 1.00 0.00 C ATOM 62 CD1 ILE A 5 -12.641 1.423 -0.762 1.00 0.00 C ATOM 0 H ILE A 5 -10.422 4.870 -1.209 1.00 0.00 H new ATOM 0 HA ILE A 5 -12.530 5.149 0.753 1.00 0.00 H new ATOM 0 HB ILE A 5 -10.468 2.978 0.158 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -13.386 3.445 -0.598 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -12.020 3.277 -1.683 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -11.913 1.509 1.533 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -11.253 2.846 2.504 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -12.941 2.903 1.943 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -13.319 1.166 -1.576 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -11.683 0.926 -0.917 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -13.071 1.096 0.185 1.00 0.00 H new ATOM 74 N LYS A 6 -9.439 5.371 1.745 1.00 0.00 N ATOM 75 CA LYS A 6 -8.596 5.689 2.933 1.00 0.00 C ATOM 76 C LYS A 6 -8.753 4.569 3.950 1.00 0.00 C ATOM 77 O LYS A 6 -8.568 4.746 5.138 1.00 0.00 O ATOM 78 CB LYS A 6 -9.034 7.015 3.555 1.00 0.00 C ATOM 79 CG LYS A 6 -9.020 8.109 2.491 1.00 0.00 C ATOM 80 CD LYS A 6 -10.330 8.890 2.557 1.00 0.00 C ATOM 81 CE LYS A 6 -10.042 10.383 2.386 1.00 0.00 C ATOM 82 NZ LYS A 6 -11.363 11.053 2.548 1.00 0.00 N ATOM 0 H LYS A 6 -8.942 5.346 0.855 1.00 0.00 H new ATOM 0 HA LYS A 6 -7.553 5.779 2.629 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -10.034 6.917 3.977 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -8.367 7.282 4.374 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -8.175 8.779 2.652 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -8.894 7.669 1.502 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -11.010 8.548 1.776 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -10.825 8.711 3.512 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -9.327 10.735 3.130 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -9.611 10.592 1.407 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -11.246 12.081 2.444 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -12.021 10.704 1.822 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -11.746 10.842 3.492 1.00 0.00 H new ATOM 96 N GLU A 7 -9.091 3.414 3.472 1.00 0.00 N ATOM 97 CA GLU A 7 -9.268 2.244 4.372 1.00 0.00 C ATOM 98 C GLU A 7 -8.695 1.000 3.692 1.00 0.00 C ATOM 99 O GLU A 7 -9.404 0.065 3.379 1.00 0.00 O ATOM 100 CB GLU A 7 -10.757 2.035 4.656 1.00 0.00 C ATOM 101 CG GLU A 7 -10.967 1.831 6.158 1.00 0.00 C ATOM 102 CD GLU A 7 -12.275 2.497 6.587 1.00 0.00 C ATOM 103 OE1 GLU A 7 -12.263 3.697 6.804 1.00 0.00 O ATOM 104 OE2 GLU A 7 -13.268 1.795 6.690 1.00 0.00 O ATOM 0 H GLU A 7 -9.255 3.224 2.483 1.00 0.00 H new ATOM 0 HA GLU A 7 -8.747 2.421 5.313 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -11.328 2.897 4.312 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -11.125 1.169 4.106 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -10.996 0.766 6.390 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -10.131 2.256 6.714 1.00 0.00 H new ATOM 111 N ASN A 8 -7.410 0.986 3.468 1.00 0.00 N ATOM 112 CA ASN A 8 -6.766 -0.188 2.818 1.00 0.00 C ATOM 113 C ASN A 8 -6.707 -1.338 3.818 1.00 0.00 C ATOM 114 O ASN A 8 -5.650 -1.852 4.125 1.00 0.00 O ATOM 115 CB ASN A 8 -5.347 0.184 2.380 1.00 0.00 C ATOM 116 CG ASN A 8 -5.267 0.181 0.852 1.00 0.00 C ATOM 117 OD1 ASN A 8 -5.789 1.066 0.203 1.00 0.00 O ATOM 118 ND2 ASN A 8 -4.629 -0.783 0.244 1.00 0.00 N ATOM 0 H ASN A 8 -6.774 1.745 3.710 1.00 0.00 H new ATOM 0 HA ASN A 8 -7.344 -0.489 1.944 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -5.082 1.168 2.767 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -4.630 -0.525 2.794 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -4.569 -0.792 -0.774 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -4.190 -1.526 0.787 1.00 0.00 H new ATOM 125 N ILE A 9 -7.848 -1.721 4.325 1.00 0.00 N ATOM 126 CA ILE A 9 -7.938 -2.836 5.323 1.00 0.00 C ATOM 127 C ILE A 9 -6.755 -3.795 5.183 1.00 0.00 C ATOM 128 O ILE A 9 -5.699 -3.582 5.745 1.00 0.00 O ATOM 129 CB ILE A 9 -9.244 -3.602 5.095 1.00 0.00 C ATOM 130 CG1 ILE A 9 -10.417 -2.770 5.614 1.00 0.00 C ATOM 131 CG2 ILE A 9 -9.203 -4.941 5.839 1.00 0.00 C ATOM 132 CD1 ILE A 9 -10.920 -1.849 4.499 1.00 0.00 C ATOM 0 H ILE A 9 -8.745 -1.299 4.085 1.00 0.00 H new ATOM 0 HA ILE A 9 -7.917 -2.411 6.327 1.00 0.00 H new ATOM 0 HB ILE A 9 -9.367 -3.789 4.028 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -11.221 -3.425 5.950 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -10.105 -2.180 6.476 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -10.136 -5.479 5.671 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -8.369 -5.537 5.469 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -9.075 -4.760 6.906 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -11.756 -1.255 4.867 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -10.115 -1.185 4.184 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -11.248 -2.450 3.651 1.00 0.00 H new ATOM 144 N ILE A 10 -6.925 -4.850 4.443 1.00 0.00 N ATOM 145 CA ILE A 10 -5.818 -5.821 4.272 1.00 0.00 C ATOM 146 C ILE A 10 -5.341 -6.289 5.650 1.00 0.00 C ATOM 147 O ILE A 10 -5.714 -5.735 6.665 1.00 0.00 O ATOM 148 CB ILE A 10 -4.683 -5.140 3.513 1.00 0.00 C ATOM 149 CG1 ILE A 10 -5.075 -5.034 2.039 1.00 0.00 C ATOM 150 CG2 ILE A 10 -3.397 -5.958 3.646 1.00 0.00 C ATOM 151 CD1 ILE A 10 -6.081 -3.895 1.861 1.00 0.00 C ATOM 0 H ILE A 10 -7.786 -5.081 3.948 1.00 0.00 H new ATOM 0 HA ILE A 10 -6.155 -6.690 3.707 1.00 0.00 H new ATOM 0 HB ILE A 10 -4.509 -4.147 3.927 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.191 -4.852 1.428 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -5.509 -5.974 1.698 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -2.593 -5.463 3.101 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -3.125 -6.040 4.698 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -3.555 -6.955 3.234 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -6.361 -3.818 0.811 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -6.969 -4.097 2.460 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.630 -2.957 2.186 1.00 0.00 H new ATOM 163 N PHE A 11 -4.529 -7.307 5.693 1.00 0.00 N ATOM 164 CA PHE A 11 -4.037 -7.814 7.005 1.00 0.00 C ATOM 165 C PHE A 11 -2.887 -6.944 7.477 1.00 0.00 C ATOM 166 O PHE A 11 -1.807 -7.416 7.770 1.00 0.00 O ATOM 167 CB PHE A 11 -3.558 -9.273 6.894 1.00 0.00 C ATOM 168 CG PHE A 11 -3.533 -9.729 5.454 1.00 0.00 C ATOM 169 CD1 PHE A 11 -2.516 -9.289 4.597 1.00 0.00 C ATOM 170 CD2 PHE A 11 -4.531 -10.582 4.975 1.00 0.00 C ATOM 171 CE1 PHE A 11 -2.499 -9.707 3.261 1.00 0.00 C ATOM 172 CE2 PHE A 11 -4.515 -10.999 3.640 1.00 0.00 C ATOM 173 CZ PHE A 11 -3.499 -10.561 2.782 1.00 0.00 C ATOM 0 H PHE A 11 -4.184 -7.811 4.876 1.00 0.00 H new ATOM 0 HA PHE A 11 -4.860 -7.776 7.719 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -2.561 -9.366 7.325 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -4.217 -9.920 7.472 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -1.746 -8.628 4.967 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -5.315 -10.920 5.636 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.714 -9.370 2.600 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -5.286 -11.659 3.271 1.00 0.00 H new ATOM 0 HZ PHE A 11 -3.487 -10.882 1.751 1.00 0.00 H new ATOM 183 N GLY A 12 -3.112 -5.669 7.545 1.00 0.00 N ATOM 184 CA GLY A 12 -2.034 -4.754 7.988 1.00 0.00 C ATOM 185 C GLY A 12 -1.060 -4.575 6.840 1.00 0.00 C ATOM 186 O GLY A 12 0.069 -5.022 6.878 1.00 0.00 O ATOM 0 H GLY A 12 -3.997 -5.219 7.313 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.451 -3.792 8.286 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.523 -5.163 8.859 1.00 0.00 H new ATOM 190 N VAL A 13 -1.506 -3.934 5.814 1.00 0.00 N ATOM 191 CA VAL A 13 -0.656 -3.705 4.608 1.00 0.00 C ATOM 192 C VAL A 13 0.509 -2.753 4.915 1.00 0.00 C ATOM 193 O VAL A 13 0.861 -1.914 4.108 1.00 0.00 O ATOM 194 CB VAL A 13 -1.519 -3.080 3.524 1.00 0.00 C ATOM 195 CG1 VAL A 13 -1.923 -1.679 3.976 1.00 0.00 C ATOM 196 CG2 VAL A 13 -0.722 -2.991 2.225 1.00 0.00 C ATOM 0 H VAL A 13 -2.447 -3.545 5.748 1.00 0.00 H new ATOM 0 HA VAL A 13 -0.244 -4.662 4.287 1.00 0.00 H new ATOM 0 HB VAL A 13 -2.407 -3.688 3.354 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -2.544 -1.214 3.210 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -2.485 -1.745 4.907 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -1.029 -1.076 4.134 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -1.341 -2.543 1.448 1.00 0.00 H new ATOM 0 HG22 VAL A 13 0.164 -2.376 2.383 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -0.418 -3.991 1.915 1.00 0.00 H new ATOM 206 N SER A 14 1.120 -2.882 6.054 1.00 0.00 N ATOM 207 CA SER A 14 2.269 -2.004 6.397 1.00 0.00 C ATOM 208 C SER A 14 3.558 -2.667 5.905 1.00 0.00 C ATOM 209 O SER A 14 4.589 -2.603 6.545 1.00 0.00 O ATOM 210 CB SER A 14 2.329 -1.830 7.915 1.00 0.00 C ATOM 211 OG SER A 14 1.455 -2.767 8.529 1.00 0.00 O ATOM 0 H SER A 14 0.871 -3.565 6.770 1.00 0.00 H new ATOM 0 HA SER A 14 2.153 -1.028 5.925 1.00 0.00 H new ATOM 0 HB2 SER A 14 3.349 -1.980 8.270 1.00 0.00 H new ATOM 0 HB3 SER A 14 2.042 -0.814 8.188 1.00 0.00 H new ATOM 0 HG SER A 14 1.492 -2.660 9.502 1.00 0.00 H new ATOM 217 N TYR A 15 3.501 -3.304 4.768 1.00 0.00 N ATOM 218 CA TYR A 15 4.704 -3.977 4.216 1.00 0.00 C ATOM 219 C TYR A 15 4.474 -4.235 2.732 1.00 0.00 C ATOM 220 O TYR A 15 4.969 -5.188 2.162 1.00 0.00 O ATOM 221 CB TYR A 15 4.935 -5.304 4.941 1.00 0.00 C ATOM 222 CG TYR A 15 3.610 -5.957 5.265 1.00 0.00 C ATOM 223 CD1 TYR A 15 2.684 -6.209 4.246 1.00 0.00 C ATOM 224 CD2 TYR A 15 3.311 -6.316 6.585 1.00 0.00 C ATOM 225 CE1 TYR A 15 1.460 -6.819 4.547 1.00 0.00 C ATOM 226 CE2 TYR A 15 2.088 -6.927 6.885 1.00 0.00 C ATOM 227 CZ TYR A 15 1.162 -7.178 5.867 1.00 0.00 C ATOM 228 OH TYR A 15 -0.043 -7.781 6.163 1.00 0.00 O ATOM 0 H TYR A 15 2.662 -3.386 4.194 1.00 0.00 H new ATOM 0 HA TYR A 15 5.581 -3.345 4.355 1.00 0.00 H new ATOM 0 HB2 TYR A 15 5.534 -5.968 4.318 1.00 0.00 H new ATOM 0 HB3 TYR A 15 5.499 -5.133 5.858 1.00 0.00 H new ATOM 0 HD1 TYR A 15 2.914 -5.933 3.227 1.00 0.00 H new ATOM 0 HD2 TYR A 15 4.024 -6.121 7.372 1.00 0.00 H new ATOM 0 HE1 TYR A 15 0.746 -7.013 3.761 1.00 0.00 H new ATOM 0 HE2 TYR A 15 1.859 -7.205 7.903 1.00 0.00 H new ATOM 0 HH TYR A 15 -0.548 -7.216 6.784 1.00 0.00 H new ATOM 238 N ASP A 16 3.725 -3.379 2.106 1.00 0.00 N ATOM 239 CA ASP A 16 3.442 -3.537 0.655 1.00 0.00 C ATOM 240 C ASP A 16 2.951 -2.205 0.100 1.00 0.00 C ATOM 241 O ASP A 16 2.156 -2.147 -0.818 1.00 0.00 O ATOM 242 CB ASP A 16 2.371 -4.610 0.449 1.00 0.00 C ATOM 243 CG ASP A 16 2.572 -5.273 -0.914 1.00 0.00 C ATOM 244 OD1 ASP A 16 2.116 -4.711 -1.896 1.00 0.00 O ATOM 245 OD2 ASP A 16 3.177 -6.331 -0.953 1.00 0.00 O ATOM 0 H ASP A 16 3.290 -2.566 2.542 1.00 0.00 H new ATOM 0 HA ASP A 16 4.350 -3.841 0.134 1.00 0.00 H new ATOM 0 HB2 ASP A 16 2.431 -5.356 1.241 1.00 0.00 H new ATOM 0 HB3 ASP A 16 1.378 -4.164 0.506 1.00 0.00 H new ATOM 250 N GLU A 17 3.430 -1.134 0.659 1.00 0.00 N ATOM 251 CA GLU A 17 3.016 0.219 0.189 1.00 0.00 C ATOM 252 C GLU A 17 4.251 1.099 0.044 1.00 0.00 C ATOM 253 O GLU A 17 4.354 1.914 -0.851 1.00 0.00 O ATOM 254 CB GLU A 17 2.064 0.849 1.208 1.00 0.00 C ATOM 255 CG GLU A 17 0.677 1.008 0.587 1.00 0.00 C ATOM 256 CD GLU A 17 -0.033 2.209 1.217 1.00 0.00 C ATOM 257 OE1 GLU A 17 0.220 3.318 0.776 1.00 0.00 O ATOM 258 OE2 GLU A 17 -0.816 1.998 2.128 1.00 0.00 O ATOM 0 H GLU A 17 4.098 -1.135 1.430 1.00 0.00 H new ATOM 0 HA GLU A 17 2.510 0.130 -0.772 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.005 0.224 2.099 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.445 1.820 1.524 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.764 1.148 -0.490 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.091 0.103 0.744 1.00 0.00 H new ATOM 265 N TYR A 18 5.184 0.935 0.927 1.00 0.00 N ATOM 266 CA TYR A 18 6.428 1.755 0.870 1.00 0.00 C ATOM 267 C TYR A 18 7.538 0.964 0.178 1.00 0.00 C ATOM 268 O TYR A 18 8.581 1.496 -0.149 1.00 0.00 O ATOM 269 CB TYR A 18 6.867 2.109 2.291 1.00 0.00 C ATOM 270 CG TYR A 18 7.140 0.840 3.063 1.00 0.00 C ATOM 271 CD1 TYR A 18 6.101 0.201 3.749 1.00 0.00 C ATOM 272 CD2 TYR A 18 8.432 0.303 3.091 1.00 0.00 C ATOM 273 CE1 TYR A 18 6.354 -0.975 4.465 1.00 0.00 C ATOM 274 CE2 TYR A 18 8.685 -0.875 3.805 1.00 0.00 C ATOM 275 CZ TYR A 18 7.645 -1.513 4.492 1.00 0.00 C ATOM 276 OH TYR A 18 7.896 -2.673 5.197 1.00 0.00 O ATOM 0 H TYR A 18 5.144 0.264 1.694 1.00 0.00 H new ATOM 0 HA TYR A 18 6.233 2.668 0.307 1.00 0.00 H new ATOM 0 HB2 TYR A 18 7.762 2.730 2.263 1.00 0.00 H new ATOM 0 HB3 TYR A 18 6.091 2.691 2.789 1.00 0.00 H new ATOM 0 HD1 TYR A 18 5.104 0.615 3.726 1.00 0.00 H new ATOM 0 HD2 TYR A 18 9.234 0.797 2.562 1.00 0.00 H new ATOM 0 HE1 TYR A 18 5.553 -1.467 4.996 1.00 0.00 H new ATOM 0 HE2 TYR A 18 9.681 -1.291 3.826 1.00 0.00 H new ATOM 0 HH TYR A 18 8.843 -2.910 5.111 1.00 0.00 H new ATOM 286 N ARG A 19 7.323 -0.298 -0.051 1.00 0.00 N ATOM 287 CA ARG A 19 8.367 -1.122 -0.726 1.00 0.00 C ATOM 288 C ARG A 19 7.792 -1.708 -2.015 1.00 0.00 C ATOM 289 O ARG A 19 8.082 -2.826 -2.392 1.00 0.00 O ATOM 290 CB ARG A 19 8.809 -2.255 0.201 1.00 0.00 C ATOM 291 CG ARG A 19 10.055 -2.930 -0.378 1.00 0.00 C ATOM 292 CD ARG A 19 10.631 -3.906 0.650 1.00 0.00 C ATOM 293 NE ARG A 19 9.830 -5.162 0.645 1.00 0.00 N ATOM 294 CZ ARG A 19 9.422 -5.680 1.771 1.00 0.00 C ATOM 295 NH1 ARG A 19 9.020 -4.904 2.740 1.00 0.00 N ATOM 296 NH2 ARG A 19 9.418 -6.975 1.929 1.00 0.00 N ATOM 0 H ARG A 19 6.470 -0.798 0.199 1.00 0.00 H new ATOM 0 HA ARG A 19 9.228 -0.496 -0.962 1.00 0.00 H new ATOM 0 HB2 ARG A 19 9.023 -1.863 1.195 1.00 0.00 H new ATOM 0 HB3 ARG A 19 8.006 -2.983 0.312 1.00 0.00 H new ATOM 0 HG2 ARG A 19 9.801 -3.460 -1.296 1.00 0.00 H new ATOM 0 HG3 ARG A 19 10.800 -2.179 -0.639 1.00 0.00 H new ATOM 0 HD2 ARG A 19 11.673 -4.125 0.415 1.00 0.00 H new ATOM 0 HD3 ARG A 19 10.616 -3.456 1.643 1.00 0.00 H new ATOM 0 HE ARG A 19 9.600 -5.617 -0.239 1.00 0.00 H new ATOM 0 HH11 ARG A 19 9.024 -3.891 2.618 1.00 0.00 H new ATOM 0 HH12 ARG A 19 8.701 -5.310 3.620 1.00 0.00 H new ATOM 0 HH21 ARG A 19 9.734 -7.582 1.173 1.00 0.00 H new ATOM 0 HH22 ARG A 19 9.099 -7.380 2.809 1.00 0.00 H new ATOM 310 N TYR A 20 6.981 -0.948 -2.693 1.00 0.00 N ATOM 311 CA TYR A 20 6.378 -1.432 -3.964 1.00 0.00 C ATOM 312 C TYR A 20 6.112 -0.238 -4.871 1.00 0.00 C ATOM 313 O TYR A 20 6.335 -0.280 -6.064 1.00 0.00 O ATOM 314 CB TYR A 20 5.068 -2.156 -3.662 1.00 0.00 C ATOM 315 CG TYR A 20 5.371 -3.524 -3.102 1.00 0.00 C ATOM 316 CD1 TYR A 20 5.695 -3.668 -1.748 1.00 0.00 C ATOM 317 CD2 TYR A 20 5.329 -4.648 -3.935 1.00 0.00 C ATOM 318 CE1 TYR A 20 5.978 -4.935 -1.227 1.00 0.00 C ATOM 319 CE2 TYR A 20 5.613 -5.916 -3.414 1.00 0.00 C ATOM 320 CZ TYR A 20 5.937 -6.060 -2.059 1.00 0.00 C ATOM 321 OH TYR A 20 6.217 -7.309 -1.544 1.00 0.00 O ATOM 0 H TYR A 20 6.708 -0.004 -2.419 1.00 0.00 H new ATOM 0 HA TYR A 20 7.060 -2.123 -4.460 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.478 -1.581 -2.948 1.00 0.00 H new ATOM 0 HB3 TYR A 20 4.471 -2.246 -4.570 1.00 0.00 H new ATOM 0 HD1 TYR A 20 5.727 -2.801 -1.105 1.00 0.00 H new ATOM 0 HD2 TYR A 20 5.078 -4.537 -4.979 1.00 0.00 H new ATOM 0 HE1 TYR A 20 6.228 -5.045 -0.182 1.00 0.00 H new ATOM 0 HE2 TYR A 20 5.582 -6.783 -4.057 1.00 0.00 H new ATOM 0 HH TYR A 20 6.143 -7.980 -2.254 1.00 0.00 H new ATOM 331 N ARG A 21 5.655 0.833 -4.300 1.00 0.00 N ATOM 332 CA ARG A 21 5.387 2.057 -5.098 1.00 0.00 C ATOM 333 C ARG A 21 6.615 2.960 -5.013 1.00 0.00 C ATOM 334 O ARG A 21 6.526 4.170 -5.058 1.00 0.00 O ATOM 335 CB ARG A 21 4.167 2.780 -4.525 1.00 0.00 C ATOM 336 CG ARG A 21 2.987 2.650 -5.491 1.00 0.00 C ATOM 337 CD ARG A 21 1.683 2.916 -4.738 1.00 0.00 C ATOM 338 NE ARG A 21 0.651 1.930 -5.162 1.00 0.00 N ATOM 339 CZ ARG A 21 -0.614 2.191 -4.977 1.00 0.00 C ATOM 340 NH1 ARG A 21 -1.123 3.305 -5.433 1.00 0.00 N ATOM 341 NH2 ARG A 21 -1.371 1.342 -4.338 1.00 0.00 N ATOM 0 H ARG A 21 5.453 0.916 -3.304 1.00 0.00 H new ATOM 0 HA ARG A 21 5.186 1.799 -6.138 1.00 0.00 H new ATOM 0 HB2 ARG A 21 3.904 2.357 -3.556 1.00 0.00 H new ATOM 0 HB3 ARG A 21 4.400 3.832 -4.361 1.00 0.00 H new ATOM 0 HG2 ARG A 21 3.096 3.357 -6.313 1.00 0.00 H new ATOM 0 HG3 ARG A 21 2.970 1.652 -5.929 1.00 0.00 H new ATOM 0 HD2 ARG A 21 1.850 2.843 -3.663 1.00 0.00 H new ATOM 0 HD3 ARG A 21 1.336 3.930 -4.938 1.00 0.00 H new ATOM 0 HE ARG A 21 0.933 1.051 -5.597 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -0.532 3.969 -5.933 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -2.112 3.510 -5.289 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -0.974 0.472 -3.982 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -2.360 1.548 -4.194 1.00 0.00 H new ATOM 355 N SER A 22 7.761 2.359 -4.880 1.00 0.00 N ATOM 356 CA SER A 22 9.024 3.132 -4.775 1.00 0.00 C ATOM 357 C SER A 22 10.105 2.207 -4.216 1.00 0.00 C ATOM 358 O SER A 22 10.664 2.450 -3.168 1.00 0.00 O ATOM 359 CB SER A 22 8.821 4.315 -3.831 1.00 0.00 C ATOM 360 OG SER A 22 7.965 3.924 -2.766 1.00 0.00 O ATOM 0 H SER A 22 7.877 1.346 -4.839 1.00 0.00 H new ATOM 0 HA SER A 22 9.321 3.508 -5.754 1.00 0.00 H new ATOM 0 HB2 SER A 22 9.781 4.650 -3.437 1.00 0.00 H new ATOM 0 HB3 SER A 22 8.387 5.156 -4.372 1.00 0.00 H new ATOM 0 HG SER A 22 7.834 4.681 -2.157 1.00 0.00 H new ATOM 366 N VAL A 23 10.387 1.135 -4.905 1.00 0.00 N ATOM 367 CA VAL A 23 11.415 0.177 -4.422 1.00 0.00 C ATOM 368 C VAL A 23 12.623 0.937 -3.864 1.00 0.00 C ATOM 369 O VAL A 23 13.315 0.457 -2.988 1.00 0.00 O ATOM 370 CB VAL A 23 11.847 -0.714 -5.590 1.00 0.00 C ATOM 371 CG1 VAL A 23 12.050 0.142 -6.842 1.00 0.00 C ATOM 372 CG2 VAL A 23 13.156 -1.421 -5.242 1.00 0.00 C ATOM 0 H VAL A 23 9.944 0.882 -5.788 1.00 0.00 H new ATOM 0 HA VAL A 23 10.998 -0.438 -3.625 1.00 0.00 H new ATOM 0 HB VAL A 23 11.072 -1.457 -5.779 1.00 0.00 H new ATOM 0 HG11 VAL A 23 12.357 -0.494 -7.672 1.00 0.00 H new ATOM 0 HG12 VAL A 23 11.116 0.643 -7.096 1.00 0.00 H new ATOM 0 HG13 VAL A 23 12.822 0.888 -6.652 1.00 0.00 H new ATOM 0 HG21 VAL A 23 13.460 -2.054 -6.075 1.00 0.00 H new ATOM 0 HG22 VAL A 23 13.930 -0.679 -5.049 1.00 0.00 H new ATOM 0 HG23 VAL A 23 13.013 -2.035 -4.353 1.00 0.00 H new ATOM 382 N ILE A 24 12.884 2.116 -4.357 1.00 0.00 N ATOM 383 CA ILE A 24 14.051 2.883 -3.839 1.00 0.00 C ATOM 384 C ILE A 24 13.560 4.021 -2.949 1.00 0.00 C ATOM 385 O ILE A 24 14.192 5.052 -2.828 1.00 0.00 O ATOM 386 CB ILE A 24 14.863 3.447 -5.007 1.00 0.00 C ATOM 387 CG1 ILE A 24 15.024 2.366 -6.078 1.00 0.00 C ATOM 388 CG2 ILE A 24 16.244 3.873 -4.506 1.00 0.00 C ATOM 389 CD1 ILE A 24 13.997 2.588 -7.190 1.00 0.00 C ATOM 0 H ILE A 24 12.345 2.578 -5.089 1.00 0.00 H new ATOM 0 HA ILE A 24 14.688 2.219 -3.254 1.00 0.00 H new ATOM 0 HB ILE A 24 14.346 4.309 -5.430 1.00 0.00 H new ATOM 0 HG12 ILE A 24 16.033 2.395 -6.490 1.00 0.00 H new ATOM 0 HG13 ILE A 24 14.889 1.379 -5.636 1.00 0.00 H new ATOM 0 HG21 ILE A 24 16.824 4.275 -5.336 1.00 0.00 H new ATOM 0 HG22 ILE A 24 16.132 4.638 -3.737 1.00 0.00 H new ATOM 0 HG23 ILE A 24 16.761 3.010 -4.086 1.00 0.00 H new ATOM 0 HD11 ILE A 24 14.113 1.817 -7.952 1.00 0.00 H new ATOM 0 HD12 ILE A 24 12.992 2.537 -6.772 1.00 0.00 H new ATOM 0 HD13 ILE A 24 14.153 3.569 -7.639 1.00 0.00 H new ATOM 401 N LYS A 25 12.441 3.830 -2.318 1.00 0.00 N ATOM 402 CA LYS A 25 11.895 4.883 -1.419 1.00 0.00 C ATOM 403 C LYS A 25 11.500 6.114 -2.240 1.00 0.00 C ATOM 404 O LYS A 25 10.351 6.509 -2.270 1.00 0.00 O ATOM 405 CB LYS A 25 12.962 5.272 -0.394 1.00 0.00 C ATOM 406 CG LYS A 25 12.288 5.796 0.876 1.00 0.00 C ATOM 407 CD LYS A 25 12.744 7.233 1.144 1.00 0.00 C ATOM 408 CE LYS A 25 13.756 7.239 2.293 1.00 0.00 C ATOM 409 NZ LYS A 25 13.290 8.316 3.210 1.00 0.00 N ATOM 0 H LYS A 25 11.875 2.984 -2.385 1.00 0.00 H new ATOM 0 HA LYS A 25 11.013 4.500 -0.905 1.00 0.00 H new ATOM 0 HB2 LYS A 25 13.585 4.409 -0.158 1.00 0.00 H new ATOM 0 HB3 LYS A 25 13.619 6.035 -0.810 1.00 0.00 H new ATOM 0 HG2 LYS A 25 11.204 5.762 0.765 1.00 0.00 H new ATOM 0 HG3 LYS A 25 12.541 5.159 1.724 1.00 0.00 H new ATOM 0 HD2 LYS A 25 13.194 7.657 0.246 1.00 0.00 H new ATOM 0 HD3 LYS A 25 11.887 7.857 1.396 1.00 0.00 H new ATOM 0 HE2 LYS A 25 13.784 6.274 2.799 1.00 0.00 H new ATOM 0 HE3 LYS A 25 14.764 7.438 1.930 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 13.934 8.382 4.024 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 13.280 9.224 2.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 12.330 8.096 3.545 1.00 0.00 H new ATOM 423 N ALA A 26 12.442 6.724 -2.905 1.00 0.00 N ATOM 424 CA ALA A 26 12.117 7.930 -3.718 1.00 0.00 C ATOM 425 C ALA A 26 13.031 7.983 -4.944 1.00 0.00 C ATOM 426 O ALA A 26 13.195 9.062 -5.488 1.00 0.00 O ATOM 427 CB ALA A 26 12.330 9.185 -2.869 1.00 0.00 C ATOM 428 OXT ALA A 26 13.550 6.944 -5.318 1.00 0.00 O ATOM 0 H ALA A 26 13.422 6.440 -2.921 1.00 0.00 H new ATOM 0 HA ALA A 26 11.078 7.880 -4.044 1.00 0.00 H new ATOM 0 HB1 ALA A 26 12.093 10.069 -3.461 1.00 0.00 H new ATOM 0 HB2 ALA A 26 11.679 9.148 -1.995 1.00 0.00 H new ATOM 0 HB3 ALA A 26 13.370 9.233 -2.545 1.00 0.00 H new TER 434 ALA A 26