USER MOD reduce.3.24.130724 H: found=0, std=0, add=296, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 295 hydrogens (2 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 11 ASN : amide:sc= 0.155 K(o=0.35,f=-0.3) USER MOD Set 1.2: A 20 TYR OH : rot 81:sc= 0.196 USER MOD Single : A 1 ALA N :NH3+ -113:sc= 0.152 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.488 USER MOD Single : A 16 GLN : amide:sc= -0.256 K(o=-0.26,f=-3!) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-0.023) USER MOD Single : A 30 MET CE :methyl -168:sc= 0 (180deg=-0.17) USER MOD Single : A 32 THR OG1 : rot 75:sc= 0.0491 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 2.176 8.282 21.694 1.00 0.00 N ATOM 2 CA ALA A 1 0.854 8.262 22.348 1.00 0.00 C ATOM 3 C ALA A 1 -0.241 7.988 21.310 1.00 0.00 C ATOM 4 O ALA A 1 0.042 8.130 20.122 1.00 0.00 O ATOM 5 CB ALA A 1 0.600 9.575 23.110 1.00 0.00 C ATOM 0 H1 ALA A 1 2.738 7.471 22.022 1.00 0.00 H new ATOM 0 H2 ALA A 1 2.054 8.224 20.663 1.00 0.00 H new ATOM 0 H3 ALA A 1 2.669 9.165 21.935 1.00 0.00 H new ATOM 0 HA ALA A 1 0.834 7.455 23.081 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -0.381 9.537 23.584 1.00 0.00 H new ATOM 0 HB2 ALA A 1 1.367 9.707 23.873 1.00 0.00 H new ATOM 0 HB3 ALA A 1 0.634 10.412 22.413 1.00 0.00 H new ATOM 13 N PRO A 2 -1.463 7.586 21.715 1.00 0.00 N ATOM 14 CA PRO A 2 -2.577 7.391 20.794 1.00 0.00 C ATOM 15 C PRO A 2 -3.054 8.747 20.261 1.00 0.00 C ATOM 16 O PRO A 2 -3.619 9.550 21.008 1.00 0.00 O ATOM 17 CB PRO A 2 -3.650 6.633 21.581 1.00 0.00 C ATOM 18 CG PRO A 2 -3.341 6.914 23.054 1.00 0.00 C ATOM 19 CD PRO A 2 -1.897 7.414 23.094 1.00 0.00 C ATOM 0 HA PRO A 2 -2.303 6.812 19.912 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -4.650 6.977 21.316 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -3.614 5.565 21.368 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -4.024 7.660 23.460 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -3.459 6.013 23.656 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -1.831 8.356 23.639 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -1.257 6.700 23.613 1.00 0.00 H new ATOM 27 N LEU A 3 -2.797 9.007 18.973 1.00 0.00 N ATOM 28 CA LEU A 3 -3.334 10.164 18.256 1.00 0.00 C ATOM 29 C LEU A 3 -4.855 10.106 18.159 1.00 0.00 C ATOM 30 O LEU A 3 -5.493 9.110 18.512 1.00 0.00 O ATOM 31 CB LEU A 3 -2.670 10.266 16.863 1.00 0.00 C ATOM 32 CG LEU A 3 -1.208 10.764 16.923 1.00 0.00 C ATOM 33 CD1 LEU A 3 -0.206 9.624 16.702 1.00 0.00 C ATOM 34 CD2 LEU A 3 -0.952 11.861 15.884 1.00 0.00 C ATOM 0 H LEU A 3 -2.203 8.412 18.395 1.00 0.00 H new ATOM 0 HA LEU A 3 -3.096 11.067 18.818 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -2.695 9.288 16.383 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -3.253 10.943 16.238 1.00 0.00 H new ATOM 0 HG LEU A 3 -1.062 11.170 17.924 1.00 0.00 H new ATOM 0 HD11 LEU A 3 0.809 10.017 16.752 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -0.340 8.867 17.474 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -0.374 9.177 15.722 1.00 0.00 H new ATOM 0 HD21 LEU A 3 0.085 12.191 15.951 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -1.144 11.468 14.885 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -1.614 12.705 16.076 1.00 0.00 H new ATOM 46 N GLU A 4 -5.458 11.200 17.677 1.00 0.00 N ATOM 47 CA GLU A 4 -6.901 11.287 17.455 1.00 0.00 C ATOM 48 C GLU A 4 -7.409 10.217 16.461 1.00 0.00 C ATOM 49 O GLU A 4 -6.635 9.702 15.644 1.00 0.00 O ATOM 50 CB GLU A 4 -7.265 12.732 17.036 1.00 0.00 C ATOM 51 CG GLU A 4 -8.030 13.475 18.155 1.00 0.00 C ATOM 52 CD GLU A 4 -7.645 14.953 18.316 1.00 0.00 C ATOM 53 OE1 GLU A 4 -7.728 15.697 17.312 1.00 0.00 O ATOM 54 OE2 GLU A 4 -7.321 15.330 19.471 1.00 0.00 O ATOM 0 H GLU A 4 -4.954 12.052 17.430 1.00 0.00 H new ATOM 0 HA GLU A 4 -7.419 11.064 18.388 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.355 13.280 16.791 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -7.875 12.707 16.133 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -9.099 13.411 17.951 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -7.854 12.962 19.100 1.00 0.00 H new ATOM 61 N PRO A 5 -8.708 9.860 16.536 1.00 0.00 N ATOM 62 CA PRO A 5 -9.330 8.905 15.623 1.00 0.00 C ATOM 63 C PRO A 5 -9.459 9.480 14.201 1.00 0.00 C ATOM 64 O PRO A 5 -8.953 10.558 13.895 1.00 0.00 O ATOM 65 CB PRO A 5 -10.675 8.535 16.269 1.00 0.00 C ATOM 66 CG PRO A 5 -11.014 9.687 17.213 1.00 0.00 C ATOM 67 CD PRO A 5 -9.699 10.428 17.441 1.00 0.00 C ATOM 0 HA PRO A 5 -8.724 8.010 15.485 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -11.450 8.408 15.513 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -10.602 7.593 16.812 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -11.765 10.345 16.775 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -11.424 9.317 18.153 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -9.823 11.494 17.252 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -9.376 10.323 18.477 1.00 0.00 H new ATOM 75 N VAL A 6 -10.135 8.736 13.318 1.00 0.00 N ATOM 76 CA VAL A 6 -10.446 9.128 11.935 1.00 0.00 C ATOM 77 C VAL A 6 -10.881 10.600 11.839 1.00 0.00 C ATOM 78 O VAL A 6 -11.806 11.037 12.520 1.00 0.00 O ATOM 79 CB VAL A 6 -11.518 8.200 11.313 1.00 0.00 C ATOM 80 CG1 VAL A 6 -10.964 6.777 11.141 1.00 0.00 C ATOM 81 CG2 VAL A 6 -12.826 8.131 12.113 1.00 0.00 C ATOM 0 H VAL A 6 -10.494 7.811 13.554 1.00 0.00 H new ATOM 0 HA VAL A 6 -9.526 9.018 11.361 1.00 0.00 H new ATOM 0 HB VAL A 6 -11.757 8.643 10.346 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -11.731 6.138 10.703 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -10.094 6.802 10.485 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -10.673 6.380 12.114 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -13.524 7.461 11.612 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -12.620 7.756 13.116 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -13.264 9.127 12.181 1.00 0.00 H new ATOM 91 N TYR A 7 -10.176 11.374 11.006 1.00 0.00 N ATOM 92 CA TYR A 7 -10.379 12.816 10.899 1.00 0.00 C ATOM 93 C TYR A 7 -9.971 13.291 9.493 1.00 0.00 C ATOM 94 O TYR A 7 -8.809 13.625 9.266 1.00 0.00 O ATOM 95 CB TYR A 7 -9.629 13.530 12.048 1.00 0.00 C ATOM 96 CG TYR A 7 -10.412 14.662 12.692 1.00 0.00 C ATOM 97 CD1 TYR A 7 -11.599 14.374 13.401 1.00 0.00 C ATOM 98 CD2 TYR A 7 -9.940 15.987 12.619 1.00 0.00 C ATOM 99 CE1 TYR A 7 -12.333 15.407 14.012 1.00 0.00 C ATOM 100 CE2 TYR A 7 -10.664 17.024 13.237 1.00 0.00 C ATOM 101 CZ TYR A 7 -11.869 16.739 13.923 1.00 0.00 C ATOM 102 OH TYR A 7 -12.597 17.752 14.474 1.00 0.00 O ATOM 0 H TYR A 7 -9.449 11.014 10.388 1.00 0.00 H new ATOM 0 HA TYR A 7 -11.432 13.073 11.014 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -9.376 12.796 12.813 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -8.689 13.926 11.663 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -11.946 13.354 13.475 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -9.024 16.207 12.090 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -13.245 15.184 14.546 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -10.299 18.039 13.188 1.00 0.00 H new ATOM 0 HH TYR A 7 -12.137 18.604 14.325 1.00 0.00 H new ATOM 112 N PRO A 8 -10.891 13.246 8.503 1.00 0.00 N ATOM 113 CA PRO A 8 -10.599 13.746 7.167 1.00 0.00 C ATOM 114 C PRO A 8 -10.529 15.278 7.176 1.00 0.00 C ATOM 115 O PRO A 8 -11.268 15.949 7.898 1.00 0.00 O ATOM 116 CB PRO A 8 -11.719 13.214 6.269 1.00 0.00 C ATOM 117 CG PRO A 8 -12.889 12.914 7.214 1.00 0.00 C ATOM 118 CD PRO A 8 -12.277 12.818 8.613 1.00 0.00 C ATOM 0 HA PRO A 8 -9.630 13.409 6.799 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -12.001 13.949 5.515 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -11.403 12.317 5.737 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -13.641 13.702 7.169 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -13.386 11.983 6.939 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -12.821 13.450 9.316 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -12.336 11.797 8.990 1.00 0.00 H new ATOM 126 N GLY A 9 -9.651 15.828 6.342 1.00 0.00 N ATOM 127 CA GLY A 9 -9.385 17.258 6.260 1.00 0.00 C ATOM 128 C GLY A 9 -8.767 17.595 4.914 1.00 0.00 C ATOM 129 O GLY A 9 -7.540 17.551 4.790 1.00 0.00 O ATOM 0 H GLY A 9 -9.092 15.277 5.690 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -10.311 17.817 6.394 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -8.712 17.558 7.064 1.00 0.00 H new ATOM 133 N ASP A 10 -9.624 17.898 3.936 1.00 0.00 N ATOM 134 CA ASP A 10 -9.295 18.132 2.525 1.00 0.00 C ATOM 135 C ASP A 10 -8.822 16.853 1.795 1.00 0.00 C ATOM 136 O ASP A 10 -8.551 15.813 2.405 1.00 0.00 O ATOM 137 CB ASP A 10 -8.313 19.317 2.418 1.00 0.00 C ATOM 138 CG ASP A 10 -8.302 19.958 1.032 1.00 0.00 C ATOM 139 OD1 ASP A 10 -9.358 20.511 0.643 1.00 0.00 O ATOM 140 OD2 ASP A 10 -7.255 19.849 0.363 1.00 0.00 O ATOM 0 H ASP A 10 -10.623 17.992 4.116 1.00 0.00 H new ATOM 0 HA ASP A 10 -10.205 18.409 1.993 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -8.579 20.071 3.159 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -7.308 18.972 2.661 1.00 0.00 H new ATOM 145 N ASN A 11 -8.728 16.925 0.462 1.00 0.00 N ATOM 146 CA ASN A 11 -8.223 15.855 -0.398 1.00 0.00 C ATOM 147 C ASN A 11 -7.319 16.449 -1.483 1.00 0.00 C ATOM 148 O ASN A 11 -7.742 16.661 -2.619 1.00 0.00 O ATOM 149 CB ASN A 11 -9.385 15.033 -0.984 1.00 0.00 C ATOM 150 CG ASN A 11 -8.873 14.022 -2.000 1.00 0.00 C ATOM 151 OD1 ASN A 11 -7.886 13.336 -1.771 1.00 0.00 O ATOM 152 ND2 ASN A 11 -9.497 13.929 -3.155 1.00 0.00 N ATOM 0 H ASN A 11 -9.010 17.754 -0.060 1.00 0.00 H new ATOM 0 HA ASN A 11 -7.621 15.165 0.193 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -9.911 14.515 -0.182 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -10.105 15.700 -1.459 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -9.159 13.282 -3.867 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -10.319 14.504 -3.338 1.00 0.00 H new ATOM 159 N ALA A 12 -6.068 16.725 -1.100 1.00 0.00 N ATOM 160 CA ALA A 12 -4.990 17.220 -1.948 1.00 0.00 C ATOM 161 C ALA A 12 -3.673 17.146 -1.154 1.00 0.00 C ATOM 162 O ALA A 12 -3.673 16.644 -0.033 1.00 0.00 O ATOM 163 CB ALA A 12 -5.312 18.661 -2.383 1.00 0.00 C ATOM 0 H ALA A 12 -5.768 16.600 -0.133 1.00 0.00 H new ATOM 0 HA ALA A 12 -4.887 16.614 -2.848 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -4.510 19.037 -3.018 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -6.250 18.672 -2.939 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.405 19.295 -1.501 1.00 0.00 H new ATOM 169 N THR A 13 -2.580 17.669 -1.730 1.00 0.00 N ATOM 170 CA THR A 13 -1.234 17.791 -1.152 1.00 0.00 C ATOM 171 C THR A 13 -0.402 16.511 -1.334 1.00 0.00 C ATOM 172 O THR A 13 -0.968 15.422 -1.443 1.00 0.00 O ATOM 173 CB THR A 13 -1.280 18.272 0.321 1.00 0.00 C ATOM 174 OG1 THR A 13 -0.389 19.347 0.492 1.00 0.00 O ATOM 175 CG2 THR A 13 -0.953 17.212 1.383 1.00 0.00 C ATOM 0 H THR A 13 -2.616 18.044 -2.678 1.00 0.00 H new ATOM 0 HA THR A 13 -0.716 18.567 -1.715 1.00 0.00 H new ATOM 0 HB THR A 13 -2.321 18.553 0.484 1.00 0.00 H new ATOM 0 HG1 THR A 13 -0.419 19.652 1.423 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.016 17.659 2.375 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.666 16.391 1.309 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.055 16.832 1.219 1.00 0.00 H new ATOM 183 N PRO A 14 0.948 16.598 -1.330 1.00 0.00 N ATOM 184 CA PRO A 14 1.822 15.454 -1.571 1.00 0.00 C ATOM 185 C PRO A 14 1.779 14.446 -0.424 1.00 0.00 C ATOM 186 O PRO A 14 1.767 13.250 -0.675 1.00 0.00 O ATOM 187 CB PRO A 14 3.232 16.017 -1.780 1.00 0.00 C ATOM 188 CG PRO A 14 3.205 17.410 -1.153 1.00 0.00 C ATOM 189 CD PRO A 14 1.736 17.775 -0.990 1.00 0.00 C ATOM 0 HA PRO A 14 1.492 14.900 -2.450 1.00 0.00 H new ATOM 0 HB2 PRO A 14 3.982 15.386 -1.304 1.00 0.00 H new ATOM 0 HB3 PRO A 14 3.483 16.067 -2.840 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.716 17.413 -0.190 1.00 0.00 H new ATOM 0 HG3 PRO A 14 3.717 18.133 -1.788 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.531 18.090 0.033 1.00 0.00 H new ATOM 0 HD3 PRO A 14 1.475 18.611 -1.639 1.00 0.00 H new ATOM 197 N GLU A 15 1.685 14.907 0.823 1.00 0.00 N ATOM 198 CA GLU A 15 1.605 14.057 2.014 1.00 0.00 C ATOM 199 C GLU A 15 0.351 13.181 2.042 1.00 0.00 C ATOM 200 O GLU A 15 0.369 12.112 2.648 1.00 0.00 O ATOM 201 CB GLU A 15 1.675 14.932 3.289 1.00 0.00 C ATOM 202 CG GLU A 15 2.813 14.520 4.233 1.00 0.00 C ATOM 203 CD GLU A 15 4.200 14.668 3.579 1.00 0.00 C ATOM 204 OE1 GLU A 15 4.458 15.764 3.032 1.00 0.00 O ATOM 205 OE2 GLU A 15 4.963 13.676 3.609 1.00 0.00 O ATOM 0 H GLU A 15 1.662 15.903 1.040 1.00 0.00 H new ATOM 0 HA GLU A 15 2.458 13.379 1.979 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.808 15.975 3.001 1.00 0.00 H new ATOM 0 HB3 GLU A 15 0.726 14.866 3.821 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.772 15.131 5.135 1.00 0.00 H new ATOM 0 HG3 GLU A 15 2.668 13.485 4.542 1.00 0.00 H new ATOM 212 N GLN A 16 -0.700 13.606 1.339 1.00 0.00 N ATOM 213 CA GLN A 16 -1.917 12.831 1.135 1.00 0.00 C ATOM 214 C GLN A 16 -1.851 12.029 -0.173 1.00 0.00 C ATOM 215 O GLN A 16 -2.295 10.886 -0.208 1.00 0.00 O ATOM 216 CB GLN A 16 -3.119 13.786 1.163 1.00 0.00 C ATOM 217 CG GLN A 16 -4.426 13.123 1.612 1.00 0.00 C ATOM 218 CD GLN A 16 -4.484 12.891 3.125 1.00 0.00 C ATOM 219 OE1 GLN A 16 -3.601 12.331 3.742 1.00 0.00 O ATOM 220 NE2 GLN A 16 -5.558 13.301 3.783 1.00 0.00 N ATOM 0 H GLN A 16 -0.726 14.520 0.887 1.00 0.00 H new ATOM 0 HA GLN A 16 -2.027 12.101 1.937 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -2.895 14.617 1.832 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -3.260 14.207 0.168 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -5.267 13.748 1.312 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -4.539 12.169 1.098 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -6.312 13.774 3.284 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -5.631 13.144 4.788 1.00 0.00 H new ATOM 229 N MET A 17 -1.232 12.572 -1.230 1.00 0.00 N ATOM 230 CA MET A 17 -1.091 11.910 -2.530 1.00 0.00 C ATOM 231 C MET A 17 -0.162 10.699 -2.438 1.00 0.00 C ATOM 232 O MET A 17 -0.514 9.602 -2.881 1.00 0.00 O ATOM 233 CB MET A 17 -0.577 12.925 -3.565 1.00 0.00 C ATOM 234 CG MET A 17 -1.671 13.423 -4.508 1.00 0.00 C ATOM 235 SD MET A 17 -1.990 12.313 -5.907 1.00 0.00 S ATOM 236 CE MET A 17 -2.702 13.501 -7.076 1.00 0.00 C ATOM 0 H MET A 17 -0.809 13.500 -1.203 1.00 0.00 H new ATOM 0 HA MET A 17 -2.067 11.541 -2.846 1.00 0.00 H new ATOM 0 HB2 MET A 17 -0.139 13.776 -3.044 1.00 0.00 H new ATOM 0 HB3 MET A 17 0.219 12.466 -4.151 1.00 0.00 H new ATOM 0 HG2 MET A 17 -2.593 13.554 -3.942 1.00 0.00 H new ATOM 0 HG3 MET A 17 -1.389 14.404 -4.891 1.00 0.00 H new ATOM 0 HE1 MET A 17 -2.960 12.989 -8.003 1.00 0.00 H new ATOM 0 HE2 MET A 17 -3.599 13.944 -6.644 1.00 0.00 H new ATOM 0 HE3 MET A 17 -1.975 14.286 -7.285 1.00 0.00 H new ATOM 245 N ALA A 18 0.998 10.871 -1.792 1.00 0.00 N ATOM 246 CA ALA A 18 1.956 9.798 -1.535 1.00 0.00 C ATOM 247 C ALA A 18 1.343 8.702 -0.652 1.00 0.00 C ATOM 248 O ALA A 18 1.711 7.534 -0.774 1.00 0.00 O ATOM 249 CB ALA A 18 3.215 10.405 -0.905 1.00 0.00 C ATOM 0 H ALA A 18 1.298 11.776 -1.429 1.00 0.00 H new ATOM 0 HA ALA A 18 2.227 9.315 -2.474 1.00 0.00 H new ATOM 0 HB1 ALA A 18 3.940 9.615 -0.707 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.650 11.133 -1.590 1.00 0.00 H new ATOM 0 HB3 ALA A 18 2.952 10.899 0.031 1.00 0.00 H new ATOM 255 N ARG A 19 0.360 9.070 0.185 1.00 0.00 N ATOM 256 CA ARG A 19 -0.393 8.144 1.026 1.00 0.00 C ATOM 257 C ARG A 19 -1.452 7.382 0.239 1.00 0.00 C ATOM 258 O ARG A 19 -1.513 6.163 0.372 1.00 0.00 O ATOM 259 CB ARG A 19 -1.013 8.894 2.218 1.00 0.00 C ATOM 260 CG ARG A 19 -0.461 8.415 3.564 1.00 0.00 C ATOM 261 CD ARG A 19 -0.807 6.945 3.836 1.00 0.00 C ATOM 262 NE ARG A 19 -0.719 6.621 5.270 1.00 0.00 N ATOM 263 CZ ARG A 19 -1.072 5.474 5.838 1.00 0.00 C ATOM 264 NH1 ARG A 19 -1.465 4.441 5.120 1.00 0.00 N ATOM 265 NH2 ARG A 19 -1.034 5.350 7.144 1.00 0.00 N ATOM 0 H ARG A 19 0.065 10.040 0.294 1.00 0.00 H new ATOM 0 HA ARG A 19 0.305 7.399 1.407 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -0.822 9.962 2.110 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -2.095 8.760 2.204 1.00 0.00 H new ATOM 0 HG2 ARG A 19 0.622 8.541 3.578 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -0.865 9.036 4.363 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -1.815 6.736 3.477 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -0.129 6.302 3.275 1.00 0.00 H new ATOM 0 HE ARG A 19 -0.352 7.347 5.885 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -1.503 4.512 4.103 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -1.731 3.571 5.581 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -0.733 6.135 7.722 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -1.305 4.469 7.581 1.00 0.00 H new ATOM 279 N TYR A 20 -2.248 8.067 -0.589 1.00 0.00 N ATOM 280 CA TYR A 20 -3.239 7.485 -1.484 1.00 0.00 C ATOM 281 C TYR A 20 -2.636 6.363 -2.345 1.00 0.00 C ATOM 282 O TYR A 20 -3.140 5.239 -2.371 1.00 0.00 O ATOM 283 CB TYR A 20 -3.823 8.616 -2.352 1.00 0.00 C ATOM 284 CG TYR A 20 -5.163 9.181 -1.893 1.00 0.00 C ATOM 285 CD1 TYR A 20 -5.310 9.717 -0.597 1.00 0.00 C ATOM 286 CD2 TYR A 20 -6.262 9.192 -2.779 1.00 0.00 C ATOM 287 CE1 TYR A 20 -6.546 10.248 -0.183 1.00 0.00 C ATOM 288 CE2 TYR A 20 -7.499 9.712 -2.367 1.00 0.00 C ATOM 289 CZ TYR A 20 -7.656 10.235 -1.067 1.00 0.00 C ATOM 290 OH TYR A 20 -8.852 10.734 -0.666 1.00 0.00 O ATOM 0 H TYR A 20 -2.213 9.084 -0.652 1.00 0.00 H new ATOM 0 HA TYR A 20 -4.034 7.022 -0.900 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -3.100 9.431 -2.388 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -3.936 8.245 -3.371 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -4.470 9.720 0.081 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -6.150 8.798 -3.779 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -6.650 10.665 0.808 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -8.336 9.712 -3.050 1.00 0.00 H new ATOM 0 HH TYR A 20 -8.847 11.710 -0.758 1.00 0.00 H new ATOM 300 N TYR A 21 -1.514 6.651 -3.004 1.00 0.00 N ATOM 301 CA TYR A 21 -0.761 5.671 -3.796 1.00 0.00 C ATOM 302 C TYR A 21 -0.165 4.534 -2.950 1.00 0.00 C ATOM 303 O TYR A 21 -0.245 3.363 -3.327 1.00 0.00 O ATOM 304 CB TYR A 21 0.330 6.402 -4.577 1.00 0.00 C ATOM 305 CG TYR A 21 -0.119 6.929 -5.926 1.00 0.00 C ATOM 306 CD1 TYR A 21 -0.105 6.060 -7.033 1.00 0.00 C ATOM 307 CD2 TYR A 21 -0.512 8.273 -6.092 1.00 0.00 C ATOM 308 CE1 TYR A 21 -0.454 6.538 -8.309 1.00 0.00 C ATOM 309 CE2 TYR A 21 -0.850 8.761 -7.371 1.00 0.00 C ATOM 310 CZ TYR A 21 -0.805 7.895 -8.488 1.00 0.00 C ATOM 311 OH TYR A 21 -1.035 8.359 -9.745 1.00 0.00 O ATOM 0 H TYR A 21 -1.095 7.581 -3.005 1.00 0.00 H new ATOM 0 HA TYR A 21 -1.458 5.189 -4.481 1.00 0.00 H new ATOM 0 HB2 TYR A 21 0.694 7.236 -3.977 1.00 0.00 H new ATOM 0 HB3 TYR A 21 1.171 5.725 -4.726 1.00 0.00 H new ATOM 0 HD1 TYR A 21 0.174 5.025 -6.903 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -0.554 8.931 -5.237 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -0.454 5.866 -9.154 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -1.142 9.793 -7.497 1.00 0.00 H new ATOM 0 HH TYR A 21 -1.267 9.310 -9.705 1.00 0.00 H new ATOM 321 N SER A 22 0.438 4.850 -1.792 1.00 0.00 N ATOM 322 CA SER A 22 0.959 3.836 -0.860 1.00 0.00 C ATOM 323 C SER A 22 -0.140 2.883 -0.393 1.00 0.00 C ATOM 324 O SER A 22 0.049 1.666 -0.354 1.00 0.00 O ATOM 325 CB SER A 22 1.598 4.492 0.375 1.00 0.00 C ATOM 326 OG SER A 22 3.002 4.375 0.365 1.00 0.00 O ATOM 0 H SER A 22 0.578 5.810 -1.477 1.00 0.00 H new ATOM 0 HA SER A 22 1.714 3.271 -1.407 1.00 0.00 H new ATOM 0 HB2 SER A 22 1.322 5.546 0.410 1.00 0.00 H new ATOM 0 HB3 SER A 22 1.202 4.028 1.278 1.00 0.00 H new ATOM 0 HG SER A 22 3.372 4.805 1.164 1.00 0.00 H new ATOM 332 N ALA A 23 -1.317 3.439 -0.065 1.00 0.00 N ATOM 333 CA ALA A 23 -2.498 2.678 0.290 1.00 0.00 C ATOM 334 C ALA A 23 -2.933 1.783 -0.860 1.00 0.00 C ATOM 335 O ALA A 23 -3.227 0.627 -0.590 1.00 0.00 O ATOM 336 CB ALA A 23 -3.611 3.616 0.742 1.00 0.00 C ATOM 0 H ALA A 23 -1.464 4.448 -0.042 1.00 0.00 H new ATOM 0 HA ALA A 23 -2.259 2.022 1.127 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -4.493 3.033 1.006 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -3.278 4.184 1.611 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -3.859 4.303 -0.067 1.00 0.00 H new ATOM 342 N LEU A 24 -2.922 2.245 -2.121 1.00 0.00 N ATOM 343 CA LEU A 24 -3.173 1.393 -3.283 1.00 0.00 C ATOM 344 C LEU A 24 -2.234 0.191 -3.293 1.00 0.00 C ATOM 345 O LEU A 24 -2.690 -0.943 -3.408 1.00 0.00 O ATOM 346 CB LEU A 24 -3.133 2.256 -4.569 1.00 0.00 C ATOM 347 CG LEU A 24 -2.754 1.509 -5.862 1.00 0.00 C ATOM 348 CD1 LEU A 24 -3.885 0.622 -6.380 1.00 0.00 C ATOM 349 CD2 LEU A 24 -2.316 2.497 -6.948 1.00 0.00 C ATOM 0 H LEU A 24 -2.738 3.220 -2.358 1.00 0.00 H new ATOM 0 HA LEU A 24 -4.172 0.961 -3.231 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.113 2.713 -4.709 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.421 3.068 -4.418 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.919 0.854 -5.613 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.564 0.119 -7.292 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.138 -0.123 -5.625 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.760 1.236 -6.592 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.053 1.950 -7.853 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.133 3.185 -7.165 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.450 3.060 -6.600 1.00 0.00 H new ATOM 361 N ARG A 25 -0.914 0.410 -3.136 1.00 0.00 N ATOM 362 CA ARG A 25 0.058 -0.691 -3.132 1.00 0.00 C ATOM 363 C ARG A 25 -0.242 -1.707 -2.026 1.00 0.00 C ATOM 364 O ARG A 25 -0.324 -2.910 -2.285 1.00 0.00 O ATOM 365 CB ARG A 25 1.486 -0.141 -3.015 1.00 0.00 C ATOM 366 CG ARG A 25 2.555 -1.223 -3.274 1.00 0.00 C ATOM 367 CD ARG A 25 2.627 -1.579 -4.765 1.00 0.00 C ATOM 368 NE ARG A 25 3.489 -2.747 -5.003 1.00 0.00 N ATOM 369 CZ ARG A 25 3.921 -3.167 -6.186 1.00 0.00 C ATOM 370 NH1 ARG A 25 3.664 -2.523 -7.300 1.00 0.00 N ATOM 371 NH2 ARG A 25 4.630 -4.269 -6.276 1.00 0.00 N ATOM 0 H ARG A 25 -0.502 1.335 -3.011 1.00 0.00 H new ATOM 0 HA ARG A 25 -0.029 -1.221 -4.081 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.618 0.674 -3.726 1.00 0.00 H new ATOM 0 HB3 ARG A 25 1.631 0.278 -2.019 1.00 0.00 H new ATOM 0 HG2 ARG A 25 3.528 -0.867 -2.934 1.00 0.00 H new ATOM 0 HG3 ARG A 25 2.322 -2.116 -2.694 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.624 -1.784 -5.139 1.00 0.00 H new ATOM 0 HD3 ARG A 25 3.008 -0.725 -5.325 1.00 0.00 H new ATOM 0 HE ARG A 25 3.781 -3.282 -4.185 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.113 -1.665 -7.278 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.015 -2.880 -8.188 1.00 0.00 H new ATOM 0 HH21 ARG A 25 4.850 -4.804 -5.436 1.00 0.00 H new ATOM 0 HH22 ARG A 25 4.961 -4.590 -7.186 1.00 0.00 H new ATOM 385 N ARG A 26 -0.434 -1.219 -0.793 1.00 0.00 N ATOM 386 CA ARG A 26 -0.742 -2.067 0.364 1.00 0.00 C ATOM 387 C ARG A 26 -2.083 -2.781 0.208 1.00 0.00 C ATOM 388 O ARG A 26 -2.190 -3.962 0.521 1.00 0.00 O ATOM 389 CB ARG A 26 -0.695 -1.227 1.649 1.00 0.00 C ATOM 390 CG ARG A 26 -0.284 -2.092 2.851 1.00 0.00 C ATOM 391 CD ARG A 26 -0.173 -1.231 4.113 1.00 0.00 C ATOM 392 NE ARG A 26 0.368 -2.000 5.254 1.00 0.00 N ATOM 393 CZ ARG A 26 0.987 -1.512 6.323 1.00 0.00 C ATOM 394 NH1 ARG A 26 1.173 -0.221 6.485 1.00 0.00 N ATOM 395 NH2 ARG A 26 1.436 -2.317 7.258 1.00 0.00 N ATOM 0 H ARG A 26 -0.380 -0.225 -0.571 1.00 0.00 H new ATOM 0 HA ARG A 26 0.016 -2.848 0.428 1.00 0.00 H new ATOM 0 HB2 ARG A 26 0.012 -0.406 1.527 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -1.672 -0.781 1.833 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -1.017 -2.883 3.006 1.00 0.00 H new ATOM 0 HG3 ARG A 26 0.671 -2.577 2.649 1.00 0.00 H new ATOM 0 HD2 ARG A 26 0.471 -0.374 3.914 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -1.156 -0.838 4.373 1.00 0.00 H new ATOM 0 HE ARG A 26 0.254 -3.013 5.216 1.00 0.00 H new ATOM 0 HH11 ARG A 26 0.838 0.435 5.779 1.00 0.00 H new ATOM 0 HH12 ARG A 26 1.652 0.125 7.317 1.00 0.00 H new ATOM 0 HH21 ARG A 26 1.311 -3.325 7.166 1.00 0.00 H new ATOM 0 HH22 ARG A 26 1.910 -1.934 8.076 1.00 0.00 H new ATOM 409 N TYR A 27 -3.090 -2.080 -0.312 1.00 0.00 N ATOM 410 CA TYR A 27 -4.419 -2.591 -0.598 1.00 0.00 C ATOM 411 C TYR A 27 -4.377 -3.741 -1.599 1.00 0.00 C ATOM 412 O TYR A 27 -4.967 -4.776 -1.326 1.00 0.00 O ATOM 413 CB TYR A 27 -5.288 -1.441 -1.115 1.00 0.00 C ATOM 414 CG TYR A 27 -6.718 -1.796 -1.445 1.00 0.00 C ATOM 415 CD1 TYR A 27 -7.580 -2.238 -0.421 1.00 0.00 C ATOM 416 CD2 TYR A 27 -7.206 -1.641 -2.760 1.00 0.00 C ATOM 417 CE1 TYR A 27 -8.931 -2.523 -0.708 1.00 0.00 C ATOM 418 CE2 TYR A 27 -8.556 -1.923 -3.052 1.00 0.00 C ATOM 419 CZ TYR A 27 -9.419 -2.361 -2.022 1.00 0.00 C ATOM 420 OH TYR A 27 -10.702 -2.684 -2.296 1.00 0.00 O ATOM 0 H TYR A 27 -2.991 -1.094 -0.555 1.00 0.00 H new ATOM 0 HA TYR A 27 -4.851 -2.992 0.319 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -5.293 -0.649 -0.366 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -4.820 -1.030 -2.009 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -7.205 -2.359 0.585 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -6.544 -1.306 -3.544 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -9.591 -2.864 0.076 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -8.929 -1.805 -4.059 1.00 0.00 H new ATOM 0 HH TYR A 27 -10.887 -2.515 -3.244 1.00 0.00 H new ATOM 430 N ILE A 28 -3.629 -3.598 -2.705 1.00 0.00 N ATOM 431 CA ILE A 28 -3.432 -4.663 -3.701 1.00 0.00 C ATOM 432 C ILE A 28 -2.748 -5.888 -3.078 1.00 0.00 C ATOM 433 O ILE A 28 -3.203 -7.016 -3.298 1.00 0.00 O ATOM 434 CB ILE A 28 -2.638 -4.104 -4.907 1.00 0.00 C ATOM 435 CG1 ILE A 28 -3.475 -3.048 -5.679 1.00 0.00 C ATOM 436 CG2 ILE A 28 -2.156 -5.209 -5.859 1.00 0.00 C ATOM 437 CD1 ILE A 28 -4.563 -3.600 -6.599 1.00 0.00 C ATOM 0 H ILE A 28 -3.140 -2.733 -2.935 1.00 0.00 H new ATOM 0 HA ILE A 28 -4.404 -5.001 -4.059 1.00 0.00 H new ATOM 0 HB ILE A 28 -1.749 -3.622 -4.500 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -3.943 -2.383 -4.953 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -2.795 -2.440 -6.276 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -1.605 -4.762 -6.686 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -1.505 -5.896 -5.319 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -3.016 -5.755 -6.248 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -5.082 -2.774 -7.085 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -4.109 -4.239 -7.356 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -5.275 -4.181 -6.013 1.00 0.00 H new ATOM 448 N ASN A 29 -1.690 -5.667 -2.291 1.00 0.00 N ATOM 449 CA ASN A 29 -1.002 -6.722 -1.535 1.00 0.00 C ATOM 450 C ASN A 29 -1.987 -7.456 -0.605 1.00 0.00 C ATOM 451 O ASN A 29 -1.998 -8.683 -0.582 1.00 0.00 O ATOM 452 CB ASN A 29 0.173 -6.113 -0.754 1.00 0.00 C ATOM 453 CG ASN A 29 1.029 -7.169 -0.066 1.00 0.00 C ATOM 454 OD1 ASN A 29 0.732 -7.619 1.027 1.00 0.00 O ATOM 455 ND2 ASN A 29 2.147 -7.552 -0.652 1.00 0.00 N ATOM 0 H ASN A 29 -1.282 -4.742 -2.159 1.00 0.00 H new ATOM 0 HA ASN A 29 -0.604 -7.463 -2.228 1.00 0.00 H new ATOM 0 HB2 ASN A 29 0.796 -5.533 -1.435 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -0.213 -5.420 -0.007 1.00 0.00 H new ATOM 0 HD21 ASN A 29 2.761 -8.223 -0.190 1.00 0.00 H new ATOM 0 HD22 ASN A 29 2.398 -7.177 -1.567 1.00 0.00 H new ATOM 462 N MET A 30 -2.823 -6.702 0.121 1.00 0.00 N ATOM 463 CA MET A 30 -3.864 -7.239 0.981 1.00 0.00 C ATOM 464 C MET A 30 -4.953 -7.993 0.200 1.00 0.00 C ATOM 465 O MET A 30 -5.337 -9.090 0.593 1.00 0.00 O ATOM 466 CB MET A 30 -4.485 -6.110 1.819 1.00 0.00 C ATOM 467 CG MET A 30 -3.953 -6.129 3.257 1.00 0.00 C ATOM 468 SD MET A 30 -4.510 -7.541 4.260 1.00 0.00 S ATOM 469 CE MET A 30 -6.273 -7.151 4.447 1.00 0.00 C ATOM 0 H MET A 30 -2.787 -5.683 0.121 1.00 0.00 H new ATOM 0 HA MET A 30 -3.393 -7.969 1.640 1.00 0.00 H new ATOM 0 HB2 MET A 30 -4.262 -5.147 1.359 1.00 0.00 H new ATOM 0 HB3 MET A 30 -5.570 -6.215 1.828 1.00 0.00 H new ATOM 0 HG2 MET A 30 -2.863 -6.131 3.226 1.00 0.00 H new ATOM 0 HG3 MET A 30 -4.256 -5.207 3.753 1.00 0.00 H new ATOM 0 HE1 MET A 30 -6.710 -7.798 5.207 1.00 0.00 H new ATOM 0 HE2 MET A 30 -6.385 -6.110 4.749 1.00 0.00 H new ATOM 0 HE3 MET A 30 -6.784 -7.310 3.497 1.00 0.00 H new ATOM 478 N LEU A 31 -5.446 -7.434 -0.909 1.00 0.00 N ATOM 479 CA LEU A 31 -6.432 -8.074 -1.773 1.00 0.00 C ATOM 480 C LEU A 31 -5.934 -9.426 -2.269 1.00 0.00 C ATOM 481 O LEU A 31 -6.637 -10.431 -2.171 1.00 0.00 O ATOM 482 CB LEU A 31 -6.771 -7.152 -2.965 1.00 0.00 C ATOM 483 CG LEU A 31 -8.263 -6.760 -2.969 1.00 0.00 C ATOM 484 CD1 LEU A 31 -8.433 -5.256 -2.783 1.00 0.00 C ATOM 485 CD2 LEU A 31 -8.969 -7.207 -4.252 1.00 0.00 C ATOM 0 H LEU A 31 -5.164 -6.509 -1.234 1.00 0.00 H new ATOM 0 HA LEU A 31 -7.337 -8.245 -1.190 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -6.157 -6.252 -2.917 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -6.524 -7.657 -3.899 1.00 0.00 H new ATOM 0 HG LEU A 31 -8.727 -7.278 -2.130 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -9.494 -5.006 -2.790 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -7.995 -4.955 -1.831 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -7.931 -4.730 -3.595 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -10.017 -6.911 -4.213 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -8.491 -6.738 -5.112 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -8.902 -8.291 -4.346 1.00 0.00 H new ATOM 497 N THR A 32 -4.690 -9.444 -2.753 1.00 0.00 N ATOM 498 CA THR A 32 -4.033 -10.641 -3.271 1.00 0.00 C ATOM 499 C THR A 32 -3.214 -11.336 -2.169 1.00 0.00 C ATOM 500 O THR A 32 -2.225 -11.994 -2.467 1.00 0.00 O ATOM 501 CB THR A 32 -3.221 -10.313 -4.543 1.00 0.00 C ATOM 502 OG1 THR A 32 -3.900 -9.365 -5.343 1.00 0.00 O ATOM 503 CG2 THR A 32 -3.021 -11.541 -5.440 1.00 0.00 C ATOM 0 H THR A 32 -4.103 -8.611 -2.796 1.00 0.00 H new ATOM 0 HA THR A 32 -4.789 -11.363 -3.578 1.00 0.00 H new ATOM 0 HB THR A 32 -2.262 -9.938 -4.185 1.00 0.00 H new ATOM 0 HG1 THR A 32 -3.818 -8.476 -4.938 1.00 0.00 H new ATOM 0 HG21 THR A 32 -2.445 -11.258 -6.321 1.00 0.00 H new ATOM 0 HG22 THR A 32 -2.484 -12.312 -4.887 1.00 0.00 H new ATOM 0 HG23 THR A 32 -3.992 -11.927 -5.750 1.00 0.00 H new ATOM 511 N ARG A 33 -3.636 -11.224 -0.894 1.00 0.00 N ATOM 512 CA ARG A 33 -3.073 -11.974 0.238 1.00 0.00 C ATOM 513 C ARG A 33 -3.006 -13.487 -0.030 1.00 0.00 C ATOM 514 O ARG A 33 -1.932 -14.062 0.163 1.00 0.00 O ATOM 515 CB ARG A 33 -3.836 -11.727 1.552 1.00 0.00 C ATOM 516 CG ARG A 33 -3.262 -10.659 2.485 1.00 0.00 C ATOM 517 CD ARG A 33 -3.203 -11.135 3.940 1.00 0.00 C ATOM 518 NE ARG A 33 -1.953 -11.852 4.233 1.00 0.00 N ATOM 519 CZ ARG A 33 -1.522 -12.213 5.436 1.00 0.00 C ATOM 520 NH1 ARG A 33 -2.254 -12.036 6.510 1.00 0.00 N ATOM 521 NH2 ARG A 33 -0.342 -12.759 5.583 1.00 0.00 N ATOM 0 H ARG A 33 -4.392 -10.597 -0.621 1.00 0.00 H new ATOM 0 HA ARG A 33 -2.058 -11.593 0.348 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -4.860 -11.449 1.304 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -3.885 -12.668 2.100 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -2.260 -10.388 2.152 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -3.873 -9.758 2.423 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -3.294 -10.277 4.606 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -4.052 -11.788 4.143 1.00 0.00 H new ATOM 0 HE ARG A 33 -1.362 -12.095 3.438 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -3.178 -11.612 6.433 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -1.899 -12.322 7.422 1.00 0.00 H new ATOM 0 HH21 ARG A 33 0.255 -12.910 4.770 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -0.019 -13.033 6.511 1.00 0.00 H new ATOM 535 N PRO A 34 -4.113 -14.165 -0.398 1.00 0.00 N ATOM 536 CA PRO A 34 -4.108 -15.605 -0.621 1.00 0.00 C ATOM 537 C PRO A 34 -3.457 -15.956 -1.965 1.00 0.00 C ATOM 538 O PRO A 34 -4.140 -16.165 -2.974 1.00 0.00 O ATOM 539 CB PRO A 34 -5.576 -16.049 -0.502 1.00 0.00 C ATOM 540 CG PRO A 34 -6.389 -14.803 -0.829 1.00 0.00 C ATOM 541 CD PRO A 34 -5.452 -13.625 -0.574 1.00 0.00 C ATOM 0 HA PRO A 34 -3.503 -16.139 0.112 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -5.801 -16.861 -1.194 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -5.798 -16.414 0.501 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -6.729 -14.817 -1.865 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -7.279 -14.739 -0.202 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -5.477 -12.926 -1.410 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -5.763 -13.072 0.313 1.00 0.00 H new ATOM 549 N ARG A 35 -2.132 -16.016 -1.968 1.00 0.00 N ATOM 550 CA ARG A 35 -1.307 -16.354 -3.127 1.00 0.00 C ATOM 551 C ARG A 35 0.115 -16.723 -2.706 1.00 0.00 C ATOM 552 O ARG A 35 1.002 -15.875 -2.693 1.00 0.00 O ATOM 553 CB ARG A 35 -1.323 -15.187 -4.131 1.00 0.00 C ATOM 554 CG ARG A 35 -0.648 -15.616 -5.446 1.00 0.00 C ATOM 555 CD ARG A 35 -1.162 -14.808 -6.643 1.00 0.00 C ATOM 556 NE ARG A 35 -0.216 -13.760 -7.040 1.00 0.00 N ATOM 557 CZ ARG A 35 0.822 -13.920 -7.850 1.00 0.00 C ATOM 558 NH1 ARG A 35 1.112 -15.077 -8.403 1.00 0.00 N ATOM 559 NH2 ARG A 35 1.603 -12.896 -8.121 1.00 0.00 N ATOM 0 H ARG A 35 -1.579 -15.824 -1.133 1.00 0.00 H new ATOM 0 HA ARG A 35 -1.726 -17.233 -3.616 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -2.350 -14.876 -4.324 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -0.803 -14.326 -3.710 1.00 0.00 H new ATOM 0 HG2 ARG A 35 0.431 -15.489 -5.359 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -0.831 -16.677 -5.619 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -1.337 -15.478 -7.485 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -2.121 -14.355 -6.391 1.00 0.00 H new ATOM 0 HE ARG A 35 -0.370 -12.826 -6.660 1.00 0.00 H new ATOM 0 HH11 ARG A 35 0.529 -15.893 -8.214 1.00 0.00 H new ATOM 0 HH12 ARG A 35 1.920 -15.159 -9.021 1.00 0.00 H new ATOM 0 HH21 ARG A 35 1.409 -11.983 -7.709 1.00 0.00 H new ATOM 0 HH22 ARG A 35 2.402 -13.015 -8.743 1.00 0.00 H new ATOM 573 N TYR A 36 0.315 -18.006 -2.393 1.00 0.00 N ATOM 574 CA TYR A 36 1.618 -18.608 -2.083 1.00 0.00 C ATOM 575 C TYR A 36 2.372 -17.862 -0.964 1.00 0.00 C ATOM 576 O TYR A 36 3.298 -17.084 -1.167 1.00 0.00 O ATOM 577 CB TYR A 36 2.414 -18.764 -3.391 1.00 0.00 C ATOM 578 CG TYR A 36 3.709 -19.544 -3.268 1.00 0.00 C ATOM 579 CD1 TYR A 36 3.691 -20.873 -2.804 1.00 0.00 C ATOM 580 CD2 TYR A 36 4.936 -18.951 -3.648 1.00 0.00 C ATOM 581 CE1 TYR A 36 4.881 -21.610 -2.723 1.00 0.00 C ATOM 582 CE2 TYR A 36 6.128 -19.691 -3.586 1.00 0.00 C ATOM 583 CZ TYR A 36 6.100 -21.029 -3.128 1.00 0.00 C ATOM 584 OH TYR A 36 7.234 -21.785 -3.105 1.00 0.00 O ATOM 0 H TYR A 36 -0.451 -18.678 -2.346 1.00 0.00 H new ATOM 0 HA TYR A 36 1.469 -19.602 -1.662 1.00 0.00 H new ATOM 0 HB2 TYR A 36 1.780 -19.257 -4.127 1.00 0.00 H new ATOM 0 HB3 TYR A 36 2.641 -17.772 -3.780 1.00 0.00 H new ATOM 0 HD1 TYR A 36 2.756 -21.327 -2.509 1.00 0.00 H new ATOM 0 HD2 TYR A 36 4.956 -17.926 -3.987 1.00 0.00 H new ATOM 0 HE1 TYR A 36 4.864 -22.623 -2.350 1.00 0.00 H new ATOM 0 HE2 TYR A 36 7.062 -19.240 -3.887 1.00 0.00 H new ATOM 0 HH TYR A 36 7.993 -21.246 -3.413 1.00 0.00 H new HETATM 594 N NH2 A 37 1.990 -18.079 0.282 1.00 0.00 N TER 597 NH2 A 37