USER MOD reduce.3.24.130724 H: found=0, std=0, add=329, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 329 hydrogens (3 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 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 62:sc= 1.01 USER MOD Single : A 11 THR OG1 : rot -127:sc= 0.645 USER MOD Single : A 15 SER OG : rot -70:sc= 1.14 USER MOD Single : A 17 GLN :FLIP amide:sc= -0.423 F(o=-1.2,f=-0.42) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot -136:sc= -0.79 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ -122:sc= -0.141 (180deg=-0.659) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 26.505 -13.221 -11.173 1.00 0.00 C HETATM 2 O ACE A 1 26.464 -13.007 -9.978 1.00 0.00 O HETATM 3 CH3 ACE A 1 26.602 -14.647 -11.720 1.00 0.00 C HETATM 0 H1 ACE A 1 25.738 -14.854 -12.351 1.00 0.00 H new HETATM 0 H2 ACE A 1 27.514 -14.750 -12.309 1.00 0.00 H new HETATM 0 H3 ACE A 1 26.624 -15.354 -10.891 1.00 0.00 H new ATOM 7 N ARG A 2 26.468 -12.242 -12.036 1.00 0.00 N ATOM 8 CA ARG A 2 26.375 -10.834 -11.558 1.00 0.00 C ATOM 9 C ARG A 2 24.938 -10.331 -11.716 1.00 0.00 C ATOM 10 O ARG A 2 24.218 -10.742 -12.603 1.00 0.00 O ATOM 11 CB ARG A 2 27.315 -9.953 -12.382 1.00 0.00 C ATOM 12 CG ARG A 2 27.508 -8.611 -11.673 1.00 0.00 C ATOM 13 CD ARG A 2 28.942 -8.123 -11.883 1.00 0.00 C ATOM 14 NE ARG A 2 28.948 -7.006 -12.869 1.00 0.00 N ATOM 15 CZ ARG A 2 29.139 -5.780 -12.466 1.00 0.00 C ATOM 16 NH1 ARG A 2 28.484 -5.322 -11.434 1.00 0.00 N ATOM 17 NH2 ARG A 2 29.988 -5.013 -13.093 1.00 0.00 N ATOM 0 H ARG A 2 26.498 -12.356 -13.049 1.00 0.00 H new ATOM 0 HA ARG A 2 26.661 -10.790 -10.507 1.00 0.00 H new ATOM 0 HB2 ARG A 2 28.277 -10.450 -12.511 1.00 0.00 H new ATOM 0 HB3 ARG A 2 26.902 -9.794 -13.378 1.00 0.00 H new ATOM 0 HG2 ARG A 2 26.802 -7.877 -12.063 1.00 0.00 H new ATOM 0 HG3 ARG A 2 27.301 -8.718 -10.608 1.00 0.00 H new ATOM 0 HD2 ARG A 2 29.366 -7.789 -10.936 1.00 0.00 H new ATOM 0 HD3 ARG A 2 29.567 -8.941 -12.241 1.00 0.00 H new ATOM 0 HE ARG A 2 28.803 -7.200 -13.860 1.00 0.00 H new ATOM 0 HH11 ARG A 2 27.822 -5.923 -10.942 1.00 0.00 H new ATOM 0 HH12 ARG A 2 28.634 -4.363 -11.119 1.00 0.00 H new ATOM 0 HH21 ARG A 2 30.502 -5.372 -13.898 1.00 0.00 H new ATOM 0 HH22 ARG A 2 30.138 -4.054 -12.779 1.00 0.00 H new ATOM 31 N TYR A 3 24.518 -9.441 -10.857 1.00 0.00 N ATOM 32 CA TYR A 3 23.130 -8.907 -10.951 1.00 0.00 C ATOM 33 C TYR A 3 23.066 -7.839 -12.048 1.00 0.00 C ATOM 34 O TYR A 3 23.776 -6.854 -11.992 1.00 0.00 O ATOM 35 CB TYR A 3 22.737 -8.274 -9.612 1.00 0.00 C ATOM 36 CG TYR A 3 22.189 -9.329 -8.679 1.00 0.00 C ATOM 37 CD1 TYR A 3 22.457 -10.686 -8.907 1.00 0.00 C ATOM 38 CD2 TYR A 3 21.413 -8.946 -7.579 1.00 0.00 C ATOM 39 CE1 TYR A 3 21.947 -11.655 -8.036 1.00 0.00 C ATOM 40 CE2 TYR A 3 20.903 -9.916 -6.708 1.00 0.00 C ATOM 41 CZ TYR A 3 21.171 -11.270 -6.937 1.00 0.00 C ATOM 42 OH TYR A 3 20.669 -12.226 -6.079 1.00 0.00 O ATOM 0 H TYR A 3 25.078 -9.061 -10.094 1.00 0.00 H new ATOM 0 HA TYR A 3 22.445 -9.720 -11.190 1.00 0.00 H new ATOM 0 HB2 TYR A 3 23.604 -7.793 -9.160 1.00 0.00 H new ATOM 0 HB3 TYR A 3 21.990 -7.497 -9.774 1.00 0.00 H new ATOM 0 HD1 TYR A 3 23.057 -10.983 -9.754 1.00 0.00 H new ATOM 0 HD2 TYR A 3 21.207 -7.901 -7.402 1.00 0.00 H new ATOM 0 HE1 TYR A 3 22.152 -12.701 -8.212 1.00 0.00 H new ATOM 0 HE2 TYR A 3 20.303 -9.620 -5.860 1.00 0.00 H new ATOM 0 HH TYR A 3 20.153 -11.790 -5.369 1.00 0.00 H new ATOM 52 N PRO A 4 22.210 -8.063 -13.011 1.00 0.00 N ATOM 53 CA PRO A 4 21.963 -7.166 -14.186 1.00 0.00 C ATOM 54 C PRO A 4 20.938 -6.089 -13.816 1.00 0.00 C ATOM 55 O PRO A 4 21.291 -4.982 -13.459 1.00 0.00 O ATOM 56 CB PRO A 4 21.419 -8.069 -15.281 1.00 0.00 C ATOM 57 CG PRO A 4 20.805 -9.267 -14.587 1.00 0.00 C ATOM 58 CD PRO A 4 21.305 -9.257 -13.141 1.00 0.00 C ATOM 0 HA PRO A 4 22.869 -6.651 -14.507 1.00 0.00 H new ATOM 0 HB2 PRO A 4 20.675 -7.545 -15.881 1.00 0.00 H new ATOM 0 HB3 PRO A 4 22.214 -8.379 -15.959 1.00 0.00 H new ATOM 0 HG2 PRO A 4 19.717 -9.214 -14.618 1.00 0.00 H new ATOM 0 HG3 PRO A 4 21.093 -10.191 -15.088 1.00 0.00 H new ATOM 0 HD2 PRO A 4 20.471 -9.190 -12.442 1.00 0.00 H new ATOM 0 HD3 PRO A 4 21.841 -10.177 -12.909 1.00 0.00 H new ATOM 66 N TYR A 5 19.673 -6.402 -13.892 1.00 0.00 N ATOM 67 CA TYR A 5 18.640 -5.389 -13.536 1.00 0.00 C ATOM 68 C TYR A 5 18.547 -5.275 -12.013 1.00 0.00 C ATOM 69 O TYR A 5 18.399 -4.199 -11.469 1.00 0.00 O ATOM 70 CB TYR A 5 17.282 -5.810 -14.102 1.00 0.00 C ATOM 71 CG TYR A 5 16.461 -4.576 -14.393 1.00 0.00 C ATOM 72 CD1 TYR A 5 16.889 -3.663 -15.365 1.00 0.00 C ATOM 73 CD2 TYR A 5 15.274 -4.342 -13.688 1.00 0.00 C ATOM 74 CE1 TYR A 5 16.131 -2.516 -15.630 1.00 0.00 C ATOM 75 CE2 TYR A 5 14.516 -3.195 -13.954 1.00 0.00 C ATOM 76 CZ TYR A 5 14.945 -2.282 -14.925 1.00 0.00 C ATOM 77 OH TYR A 5 14.200 -1.150 -15.186 1.00 0.00 O ATOM 0 H TYR A 5 19.312 -7.310 -14.184 1.00 0.00 H new ATOM 0 HA TYR A 5 18.919 -4.424 -13.960 1.00 0.00 H new ATOM 0 HB2 TYR A 5 17.419 -6.393 -15.013 1.00 0.00 H new ATOM 0 HB3 TYR A 5 16.760 -6.449 -13.390 1.00 0.00 H new ATOM 0 HD1 TYR A 5 17.804 -3.844 -15.910 1.00 0.00 H new ATOM 0 HD2 TYR A 5 14.943 -5.046 -12.939 1.00 0.00 H new ATOM 0 HE1 TYR A 5 16.462 -1.812 -16.379 1.00 0.00 H new ATOM 0 HE2 TYR A 5 13.601 -3.015 -13.410 1.00 0.00 H new ATOM 0 HH TYR A 5 13.407 -1.141 -14.611 1.00 0.00 H new ATOM 87 N TYR A 6 18.637 -6.378 -11.320 1.00 0.00 N ATOM 88 CA TYR A 6 18.559 -6.333 -9.831 1.00 0.00 C ATOM 89 C TYR A 6 19.530 -5.274 -9.306 1.00 0.00 C ATOM 90 O TYR A 6 19.228 -4.535 -8.391 1.00 0.00 O ATOM 91 CB TYR A 6 18.959 -7.695 -9.261 1.00 0.00 C ATOM 92 CG TYR A 6 17.764 -8.615 -9.236 1.00 0.00 C ATOM 93 CD1 TYR A 6 16.878 -8.585 -8.153 1.00 0.00 C ATOM 94 CD2 TYR A 6 17.546 -9.506 -10.294 1.00 0.00 C ATOM 95 CE1 TYR A 6 15.773 -9.445 -8.128 1.00 0.00 C ATOM 96 CE2 TYR A 6 16.442 -10.365 -10.269 1.00 0.00 C ATOM 97 CZ TYR A 6 15.555 -10.335 -9.186 1.00 0.00 C ATOM 98 OH TYR A 6 14.467 -11.183 -9.162 1.00 0.00 O ATOM 0 H TYR A 6 18.761 -7.308 -11.720 1.00 0.00 H new ATOM 0 HA TYR A 6 17.541 -6.088 -9.528 1.00 0.00 H new ATOM 0 HB2 TYR A 6 19.753 -8.133 -9.866 1.00 0.00 H new ATOM 0 HB3 TYR A 6 19.356 -7.574 -8.253 1.00 0.00 H new ATOM 0 HD1 TYR A 6 17.046 -7.899 -7.336 1.00 0.00 H new ATOM 0 HD2 TYR A 6 18.230 -9.530 -11.129 1.00 0.00 H new ATOM 0 HE1 TYR A 6 15.089 -9.421 -7.292 1.00 0.00 H new ATOM 0 HE2 TYR A 6 16.274 -11.052 -11.085 1.00 0.00 H new ATOM 0 HH TYR A 6 14.463 -11.734 -9.973 1.00 0.00 H new ATOM 108 N LEU A 7 20.699 -5.205 -9.878 1.00 0.00 N ATOM 109 CA LEU A 7 21.704 -4.207 -9.417 1.00 0.00 C ATOM 110 C LEU A 7 21.134 -2.799 -9.550 1.00 0.00 C ATOM 111 O LEU A 7 21.249 -1.984 -8.660 1.00 0.00 O ATOM 112 CB LEU A 7 22.958 -4.316 -10.282 1.00 0.00 C ATOM 113 CG LEU A 7 24.071 -3.462 -9.672 1.00 0.00 C ATOM 114 CD1 LEU A 7 24.967 -4.336 -8.793 1.00 0.00 C ATOM 115 CD2 LEU A 7 24.908 -2.838 -10.791 1.00 0.00 C ATOM 0 H LEU A 7 21.003 -5.800 -10.649 1.00 0.00 H new ATOM 0 HA LEU A 7 21.950 -4.404 -8.374 1.00 0.00 H new ATOM 0 HB2 LEU A 7 23.278 -5.356 -10.349 1.00 0.00 H new ATOM 0 HB3 LEU A 7 22.743 -3.982 -11.297 1.00 0.00 H new ATOM 0 HG LEU A 7 23.628 -2.673 -9.065 1.00 0.00 H new ATOM 0 HD11 LEU A 7 25.759 -3.725 -8.360 1.00 0.00 H new ATOM 0 HD12 LEU A 7 24.372 -4.779 -7.994 1.00 0.00 H new ATOM 0 HD13 LEU A 7 25.409 -5.128 -9.398 1.00 0.00 H new ATOM 0 HD21 LEU A 7 25.701 -2.230 -10.356 1.00 0.00 H new ATOM 0 HD22 LEU A 7 25.349 -3.628 -11.399 1.00 0.00 H new ATOM 0 HD23 LEU A 7 24.271 -2.212 -11.416 1.00 0.00 H new ATOM 127 N SER A 8 20.528 -2.502 -10.660 1.00 0.00 N ATOM 128 CA SER A 8 19.962 -1.136 -10.859 1.00 0.00 C ATOM 129 C SER A 8 18.583 -1.021 -10.193 1.00 0.00 C ATOM 130 O SER A 8 17.771 -0.202 -10.574 1.00 0.00 O ATOM 131 CB SER A 8 19.835 -0.861 -12.360 1.00 0.00 C ATOM 132 OG SER A 8 18.463 -0.879 -12.736 1.00 0.00 O ATOM 0 H SER A 8 20.398 -3.144 -11.442 1.00 0.00 H new ATOM 0 HA SER A 8 20.628 -0.404 -10.402 1.00 0.00 H new ATOM 0 HB2 SER A 8 20.275 0.107 -12.601 1.00 0.00 H new ATOM 0 HB3 SER A 8 20.387 -1.612 -12.925 1.00 0.00 H new ATOM 0 HG SER A 8 17.984 -0.170 -12.259 1.00 0.00 H new ATOM 138 N ASP A 9 18.306 -1.830 -9.206 1.00 0.00 N ATOM 139 CA ASP A 9 16.980 -1.751 -8.535 1.00 0.00 C ATOM 140 C ASP A 9 17.038 -0.764 -7.355 1.00 0.00 C ATOM 141 O ASP A 9 17.036 0.436 -7.545 1.00 0.00 O ATOM 142 CB ASP A 9 16.575 -3.141 -8.036 1.00 0.00 C ATOM 143 CG ASP A 9 15.921 -3.922 -9.176 1.00 0.00 C ATOM 144 OD1 ASP A 9 16.324 -3.727 -10.310 1.00 0.00 O ATOM 145 OD2 ASP A 9 15.026 -4.703 -8.895 1.00 0.00 O ATOM 0 H ASP A 9 18.939 -2.539 -8.837 1.00 0.00 H new ATOM 0 HA ASP A 9 16.239 -1.394 -9.251 1.00 0.00 H new ATOM 0 HB2 ASP A 9 17.451 -3.677 -7.670 1.00 0.00 H new ATOM 0 HB3 ASP A 9 15.883 -3.051 -7.199 1.00 0.00 H new ATOM 150 N ILE A 10 17.067 -1.255 -6.140 1.00 0.00 N ATOM 151 CA ILE A 10 17.099 -0.342 -4.960 1.00 0.00 C ATOM 152 C ILE A 10 18.541 -0.029 -4.543 1.00 0.00 C ATOM 153 O ILE A 10 18.771 0.710 -3.606 1.00 0.00 O ATOM 154 CB ILE A 10 16.380 -1.016 -3.790 1.00 0.00 C ATOM 155 CG1 ILE A 10 15.093 -1.675 -4.295 1.00 0.00 C ATOM 156 CG2 ILE A 10 16.038 0.030 -2.728 1.00 0.00 C ATOM 157 CD1 ILE A 10 14.582 -2.665 -3.247 1.00 0.00 C ATOM 0 H ILE A 10 17.070 -2.250 -5.917 1.00 0.00 H new ATOM 0 HA ILE A 10 16.605 0.591 -5.231 1.00 0.00 H new ATOM 0 HB ILE A 10 17.029 -1.775 -3.353 1.00 0.00 H new ATOM 0 HG12 ILE A 10 14.336 -0.916 -4.493 1.00 0.00 H new ATOM 0 HG13 ILE A 10 15.281 -2.191 -5.237 1.00 0.00 H new ATOM 0 HG21 ILE A 10 15.526 -0.451 -1.895 1.00 0.00 H new ATOM 0 HG22 ILE A 10 16.955 0.497 -2.369 1.00 0.00 H new ATOM 0 HG23 ILE A 10 15.389 0.791 -3.162 1.00 0.00 H new ATOM 0 HD11 ILE A 10 13.666 -3.134 -3.606 1.00 0.00 H new ATOM 0 HD12 ILE A 10 15.337 -3.431 -3.071 1.00 0.00 H new ATOM 0 HD13 ILE A 10 14.378 -2.136 -2.316 1.00 0.00 H new ATOM 169 N THR A 11 19.514 -0.584 -5.210 1.00 0.00 N ATOM 170 CA THR A 11 20.928 -0.310 -4.813 1.00 0.00 C ATOM 171 C THR A 11 21.298 1.137 -5.150 1.00 0.00 C ATOM 172 O THR A 11 22.349 1.618 -4.776 1.00 0.00 O ATOM 173 CB THR A 11 21.871 -1.257 -5.556 1.00 0.00 C ATOM 174 OG1 THR A 11 22.059 -0.784 -6.881 1.00 0.00 O ATOM 175 CG2 THR A 11 21.274 -2.666 -5.587 1.00 0.00 C ATOM 0 H THR A 11 19.396 -1.210 -6.006 1.00 0.00 H new ATOM 0 HA THR A 11 21.025 -0.467 -3.739 1.00 0.00 H new ATOM 0 HB THR A 11 22.832 -1.292 -5.042 1.00 0.00 H new ATOM 0 HG1 THR A 11 21.861 -1.503 -7.516 1.00 0.00 H new ATOM 0 HG21 THR A 11 21.950 -3.336 -6.118 1.00 0.00 H new ATOM 0 HG22 THR A 11 21.134 -3.024 -4.567 1.00 0.00 H new ATOM 0 HG23 THR A 11 20.312 -2.642 -6.098 1.00 0.00 H new ATOM 183 N ASP A 12 20.449 1.837 -5.853 1.00 0.00 N ATOM 184 CA ASP A 12 20.768 3.250 -6.206 1.00 0.00 C ATOM 185 C ASP A 12 20.401 4.167 -5.037 1.00 0.00 C ATOM 186 O ASP A 12 20.958 5.235 -4.875 1.00 0.00 O ATOM 187 CB ASP A 12 19.970 3.664 -7.445 1.00 0.00 C ATOM 188 CG ASP A 12 20.896 3.695 -8.662 1.00 0.00 C ATOM 189 OD1 ASP A 12 21.948 3.080 -8.597 1.00 0.00 O ATOM 190 OD2 ASP A 12 20.539 4.337 -9.636 1.00 0.00 O ATOM 0 H ASP A 12 19.552 1.493 -6.197 1.00 0.00 H new ATOM 0 HA ASP A 12 21.834 3.335 -6.415 1.00 0.00 H new ATOM 0 HB2 ASP A 12 19.152 2.963 -7.615 1.00 0.00 H new ATOM 0 HB3 ASP A 12 19.522 4.646 -7.291 1.00 0.00 H new ATOM 195 N ALA A 13 19.464 3.760 -4.225 1.00 0.00 N ATOM 196 CA ALA A 13 19.057 4.609 -3.071 1.00 0.00 C ATOM 197 C ALA A 13 20.034 4.404 -1.910 1.00 0.00 C ATOM 198 O ALA A 13 20.026 5.139 -0.943 1.00 0.00 O ATOM 199 CB ALA A 13 17.647 4.217 -2.624 1.00 0.00 C ATOM 0 H ALA A 13 18.963 2.876 -4.311 1.00 0.00 H new ATOM 0 HA ALA A 13 19.068 5.657 -3.372 1.00 0.00 H new ATOM 0 HB1 ALA A 13 17.347 4.837 -1.779 1.00 0.00 H new ATOM 0 HB2 ALA A 13 16.950 4.365 -3.448 1.00 0.00 H new ATOM 0 HB3 ALA A 13 17.638 3.169 -2.325 1.00 0.00 H new ATOM 205 N PHE A 14 20.875 3.410 -1.996 1.00 0.00 N ATOM 206 CA PHE A 14 21.846 3.160 -0.897 1.00 0.00 C ATOM 207 C PHE A 14 23.112 3.989 -1.128 1.00 0.00 C ATOM 208 O PHE A 14 24.009 3.998 -0.309 1.00 0.00 O ATOM 209 CB PHE A 14 22.212 1.673 -0.870 1.00 0.00 C ATOM 210 CG PHE A 14 21.553 1.011 0.315 1.00 0.00 C ATOM 211 CD1 PHE A 14 20.183 0.725 0.284 1.00 0.00 C ATOM 212 CD2 PHE A 14 22.311 0.681 1.445 1.00 0.00 C ATOM 213 CE1 PHE A 14 19.570 0.111 1.383 1.00 0.00 C ATOM 214 CE2 PHE A 14 21.699 0.067 2.545 1.00 0.00 C ATOM 215 CZ PHE A 14 20.329 -0.218 2.514 1.00 0.00 C ATOM 0 H PHE A 14 20.931 2.761 -2.781 1.00 0.00 H new ATOM 0 HA PHE A 14 21.395 3.445 0.054 1.00 0.00 H new ATOM 0 HB2 PHE A 14 21.890 1.192 -1.794 1.00 0.00 H new ATOM 0 HB3 PHE A 14 23.294 1.555 -0.810 1.00 0.00 H new ATOM 0 HD1 PHE A 14 19.598 0.978 -0.588 1.00 0.00 H new ATOM 0 HD2 PHE A 14 23.368 0.900 1.468 1.00 0.00 H new ATOM 0 HE1 PHE A 14 18.513 -0.109 1.359 1.00 0.00 H new ATOM 0 HE2 PHE A 14 22.284 -0.186 3.417 1.00 0.00 H new ATOM 0 HZ PHE A 14 19.857 -0.692 3.362 1.00 0.00 H new ATOM 225 N SER A 15 23.185 4.686 -2.236 1.00 0.00 N ATOM 226 CA SER A 15 24.387 5.518 -2.533 1.00 0.00 C ATOM 227 C SER A 15 25.651 4.815 -2.027 1.00 0.00 C ATOM 228 O SER A 15 26.357 5.342 -1.192 1.00 0.00 O ATOM 229 CB SER A 15 24.234 6.865 -1.838 1.00 0.00 C ATOM 230 OG SER A 15 25.498 7.511 -1.773 1.00 0.00 O ATOM 0 H SER A 15 22.457 4.713 -2.950 1.00 0.00 H new ATOM 0 HA SER A 15 24.476 5.663 -3.610 1.00 0.00 H new ATOM 0 HB2 SER A 15 23.523 7.488 -2.381 1.00 0.00 H new ATOM 0 HB3 SER A 15 23.833 6.725 -0.834 1.00 0.00 H new ATOM 0 HG SER A 15 26.074 7.039 -1.137 1.00 0.00 H new ATOM 236 N PRO A 16 25.891 3.637 -2.545 1.00 0.00 N ATOM 237 CA PRO A 16 27.049 2.749 -2.208 1.00 0.00 C ATOM 238 C PRO A 16 28.230 3.056 -3.127 1.00 0.00 C ATOM 239 O PRO A 16 29.270 3.502 -2.693 1.00 0.00 O ATOM 240 CB PRO A 16 26.553 1.333 -2.453 1.00 0.00 C ATOM 241 CG PRO A 16 25.424 1.441 -3.462 1.00 0.00 C ATOM 242 CD PRO A 16 25.067 2.924 -3.582 1.00 0.00 C ATOM 0 HA PRO A 16 27.388 2.892 -1.182 1.00 0.00 H new ATOM 0 HB2 PRO A 16 27.355 0.701 -2.834 1.00 0.00 H new ATOM 0 HB3 PRO A 16 26.203 0.879 -1.526 1.00 0.00 H new ATOM 0 HG2 PRO A 16 25.731 1.040 -4.428 1.00 0.00 H new ATOM 0 HG3 PRO A 16 24.560 0.862 -3.136 1.00 0.00 H new ATOM 0 HD2 PRO A 16 25.289 3.299 -4.581 1.00 0.00 H new ATOM 0 HD3 PRO A 16 24.002 3.084 -3.411 1.00 0.00 H new ATOM 250 N GLN A 17 28.078 2.814 -4.397 1.00 0.00 N ATOM 251 CA GLN A 17 29.194 3.087 -5.344 1.00 0.00 C ATOM 252 C GLN A 17 29.807 4.457 -5.037 1.00 0.00 C ATOM 253 O GLN A 17 30.989 4.675 -5.221 1.00 0.00 O ATOM 254 CB GLN A 17 28.653 3.081 -6.776 1.00 0.00 C ATOM 255 CG GLN A 17 29.540 2.200 -7.658 1.00 0.00 C ATOM 256 CD GLN A 17 29.419 0.741 -7.215 1.00 0.00 C ATOM 257 OE1 GLN A 17 30.270 0.265 -6.348 1.00 0.00 O flip ATOM 258 NE2 GLN A 17 28.545 0.027 -7.664 1.00 0.00 N flip ATOM 0 H GLN A 17 27.230 2.439 -4.821 1.00 0.00 H new ATOM 0 HA GLN A 17 29.959 2.318 -5.236 1.00 0.00 H new ATOM 0 HB2 GLN A 17 27.629 2.709 -6.787 1.00 0.00 H new ATOM 0 HB3 GLN A 17 28.627 4.097 -7.170 1.00 0.00 H new ATOM 0 HG2 GLN A 17 29.244 2.299 -8.702 1.00 0.00 H new ATOM 0 HG3 GLN A 17 30.578 2.527 -7.589 1.00 0.00 H new ATOM 0 HE21 GLN A 17 27.880 0.400 -8.342 1.00 0.00 H new ATOM 0 HE22 GLN A 17 28.476 -0.945 -7.363 1.00 0.00 H new ATOM 267 N VAL A 18 29.011 5.384 -4.582 1.00 0.00 N ATOM 268 CA VAL A 18 29.541 6.745 -4.282 1.00 0.00 C ATOM 269 C VAL A 18 30.104 6.800 -2.857 1.00 0.00 C ATOM 270 O VAL A 18 31.183 7.304 -2.640 1.00 0.00 O ATOM 271 CB VAL A 18 28.412 7.767 -4.445 1.00 0.00 C ATOM 272 CG1 VAL A 18 28.758 9.063 -3.708 1.00 0.00 C ATOM 273 CG2 VAL A 18 28.214 8.070 -5.932 1.00 0.00 C ATOM 0 H VAL A 18 28.014 5.258 -4.404 1.00 0.00 H new ATOM 0 HA VAL A 18 30.349 6.979 -4.975 1.00 0.00 H new ATOM 0 HB VAL A 18 27.496 7.352 -4.024 1.00 0.00 H new ATOM 0 HG11 VAL A 18 27.947 9.780 -3.833 1.00 0.00 H new ATOM 0 HG12 VAL A 18 28.897 8.853 -2.648 1.00 0.00 H new ATOM 0 HG13 VAL A 18 29.677 9.481 -4.118 1.00 0.00 H new ATOM 0 HG21 VAL A 18 27.411 8.797 -6.051 1.00 0.00 H new ATOM 0 HG22 VAL A 18 29.136 8.477 -6.346 1.00 0.00 H new ATOM 0 HG23 VAL A 18 27.953 7.152 -6.459 1.00 0.00 H new ATOM 283 N LEU A 19 29.398 6.295 -1.884 1.00 0.00 N ATOM 284 CA LEU A 19 29.936 6.339 -0.494 1.00 0.00 C ATOM 285 C LEU A 19 31.285 5.628 -0.475 1.00 0.00 C ATOM 286 O LEU A 19 32.301 6.210 -0.163 1.00 0.00 O ATOM 287 CB LEU A 19 28.963 5.632 0.453 1.00 0.00 C ATOM 288 CG LEU A 19 29.338 5.941 1.902 1.00 0.00 C ATOM 289 CD1 LEU A 19 28.120 6.498 2.641 1.00 0.00 C ATOM 290 CD2 LEU A 19 29.800 4.656 2.590 1.00 0.00 C ATOM 0 H LEU A 19 28.482 5.858 -1.988 1.00 0.00 H new ATOM 0 HA LEU A 19 30.057 7.372 -0.169 1.00 0.00 H new ATOM 0 HB2 LEU A 19 27.943 5.960 0.253 1.00 0.00 H new ATOM 0 HB3 LEU A 19 28.991 4.556 0.282 1.00 0.00 H new ATOM 0 HG LEU A 19 30.141 6.678 1.918 1.00 0.00 H new ATOM 0 HD11 LEU A 19 28.390 6.717 3.674 1.00 0.00 H new ATOM 0 HD12 LEU A 19 27.784 7.412 2.152 1.00 0.00 H new ATOM 0 HD13 LEU A 19 27.316 5.762 2.625 1.00 0.00 H new ATOM 0 HD21 LEU A 19 30.068 4.873 3.624 1.00 0.00 H new ATOM 0 HD22 LEU A 19 28.994 3.923 2.571 1.00 0.00 H new ATOM 0 HD23 LEU A 19 30.668 4.255 2.067 1.00 0.00 H new ATOM 302 N ALA A 20 31.300 4.376 -0.824 1.00 0.00 N ATOM 303 CA ALA A 20 32.582 3.624 -0.849 1.00 0.00 C ATOM 304 C ALA A 20 33.627 4.437 -1.599 1.00 0.00 C ATOM 305 O ALA A 20 34.739 4.590 -1.156 1.00 0.00 O ATOM 306 CB ALA A 20 32.378 2.307 -1.585 1.00 0.00 C ATOM 0 H ALA A 20 30.477 3.838 -1.094 1.00 0.00 H new ATOM 0 HA ALA A 20 32.912 3.437 0.173 1.00 0.00 H new ATOM 0 HB1 ALA A 20 33.316 1.753 -1.605 1.00 0.00 H new ATOM 0 HB2 ALA A 20 31.619 1.717 -1.071 1.00 0.00 H new ATOM 0 HB3 ALA A 20 32.053 2.507 -2.606 1.00 0.00 H new ATOM 312 N ALA A 21 33.269 4.947 -2.741 1.00 0.00 N ATOM 313 CA ALA A 21 34.233 5.755 -3.547 1.00 0.00 C ATOM 314 C ALA A 21 34.897 6.811 -2.656 1.00 0.00 C ATOM 315 O ALA A 21 36.108 6.900 -2.555 1.00 0.00 O ATOM 316 CB ALA A 21 33.464 6.456 -4.670 1.00 0.00 C ATOM 0 H ALA A 21 32.344 4.840 -3.157 1.00 0.00 H new ATOM 0 HA ALA A 21 35.001 5.103 -3.963 1.00 0.00 H new ATOM 0 HB1 ALA A 21 34.155 7.051 -5.268 1.00 0.00 H new ATOM 0 HB2 ALA A 21 32.985 5.710 -5.304 1.00 0.00 H new ATOM 0 HB3 ALA A 21 32.704 7.108 -4.239 1.00 0.00 H new ATOM 322 N VAL A 22 34.099 7.613 -2.018 1.00 0.00 N ATOM 323 CA VAL A 22 34.639 8.683 -1.127 1.00 0.00 C ATOM 324 C VAL A 22 35.569 8.066 -0.078 1.00 0.00 C ATOM 325 O VAL A 22 36.698 8.489 0.104 1.00 0.00 O ATOM 326 CB VAL A 22 33.467 9.386 -0.430 1.00 0.00 C ATOM 327 CG1 VAL A 22 34.001 10.298 0.678 1.00 0.00 C ATOM 328 CG2 VAL A 22 32.704 10.228 -1.454 1.00 0.00 C ATOM 0 H VAL A 22 33.081 7.576 -2.073 1.00 0.00 H new ATOM 0 HA VAL A 22 35.204 9.404 -1.718 1.00 0.00 H new ATOM 0 HB VAL A 22 32.801 8.640 0.004 1.00 0.00 H new ATOM 0 HG11 VAL A 22 33.167 10.797 1.172 1.00 0.00 H new ATOM 0 HG12 VAL A 22 34.551 9.702 1.407 1.00 0.00 H new ATOM 0 HG13 VAL A 22 34.666 11.045 0.245 1.00 0.00 H new ATOM 0 HG21 VAL A 22 31.870 10.730 -0.963 1.00 0.00 H new ATOM 0 HG22 VAL A 22 33.374 10.973 -1.884 1.00 0.00 H new ATOM 0 HG23 VAL A 22 32.324 9.582 -2.246 1.00 0.00 H new ATOM 338 N ILE A 23 35.103 7.066 0.614 1.00 0.00 N ATOM 339 CA ILE A 23 35.943 6.412 1.651 1.00 0.00 C ATOM 340 C ILE A 23 37.111 5.703 0.983 1.00 0.00 C ATOM 341 O ILE A 23 38.076 5.348 1.611 1.00 0.00 O ATOM 342 CB ILE A 23 35.096 5.385 2.382 1.00 0.00 C ATOM 343 CG1 ILE A 23 33.897 6.081 3.027 1.00 0.00 C ATOM 344 CG2 ILE A 23 35.932 4.696 3.463 1.00 0.00 C ATOM 345 CD1 ILE A 23 32.644 5.233 2.813 1.00 0.00 C ATOM 0 H ILE A 23 34.169 6.671 0.504 1.00 0.00 H new ATOM 0 HA ILE A 23 36.321 7.159 2.349 1.00 0.00 H new ATOM 0 HB ILE A 23 34.745 4.637 1.671 1.00 0.00 H new ATOM 0 HG12 ILE A 23 34.075 6.224 4.093 1.00 0.00 H new ATOM 0 HG13 ILE A 23 33.759 7.071 2.591 1.00 0.00 H new ATOM 0 HG21 ILE A 23 35.319 3.961 3.984 1.00 0.00 H new ATOM 0 HG22 ILE A 23 36.784 4.197 3.001 1.00 0.00 H new ATOM 0 HG23 ILE A 23 36.290 5.439 4.175 1.00 0.00 H new ATOM 0 HD11 ILE A 23 31.788 5.727 3.272 1.00 0.00 H new ATOM 0 HD12 ILE A 23 32.464 5.113 1.745 1.00 0.00 H new ATOM 0 HD13 ILE A 23 32.785 4.253 3.270 1.00 0.00 H new ATOM 357 N PHE A 24 37.035 5.497 -0.289 1.00 0.00 N ATOM 358 CA PHE A 24 38.160 4.819 -0.980 1.00 0.00 C ATOM 359 C PHE A 24 39.376 5.732 -0.882 1.00 0.00 C ATOM 360 O PHE A 24 40.486 5.291 -0.656 1.00 0.00 O ATOM 361 CB PHE A 24 37.802 4.578 -2.448 1.00 0.00 C ATOM 362 CG PHE A 24 37.872 3.100 -2.749 1.00 0.00 C ATOM 363 CD1 PHE A 24 39.044 2.383 -2.478 1.00 0.00 C ATOM 364 CD2 PHE A 24 36.762 2.445 -3.299 1.00 0.00 C ATOM 365 CE1 PHE A 24 39.107 1.012 -2.756 1.00 0.00 C ATOM 366 CE2 PHE A 24 36.825 1.074 -3.576 1.00 0.00 C ATOM 367 CZ PHE A 24 37.997 0.357 -3.305 1.00 0.00 C ATOM 0 H PHE A 24 36.250 5.765 -0.883 1.00 0.00 H new ATOM 0 HA PHE A 24 38.368 3.854 -0.519 1.00 0.00 H new ATOM 0 HB2 PHE A 24 36.800 4.955 -2.655 1.00 0.00 H new ATOM 0 HB3 PHE A 24 38.488 5.124 -3.095 1.00 0.00 H new ATOM 0 HD1 PHE A 24 39.900 2.888 -2.054 1.00 0.00 H new ATOM 0 HD2 PHE A 24 35.858 2.998 -3.509 1.00 0.00 H new ATOM 0 HE1 PHE A 24 40.011 0.460 -2.547 1.00 0.00 H new ATOM 0 HE2 PHE A 24 35.969 0.569 -3.999 1.00 0.00 H new ATOM 0 HZ PHE A 24 38.045 -0.700 -3.519 1.00 0.00 H new ATOM 377 N ILE A 25 39.166 7.012 -1.028 1.00 0.00 N ATOM 378 CA ILE A 25 40.302 7.967 -0.917 1.00 0.00 C ATOM 379 C ILE A 25 40.797 7.979 0.531 1.00 0.00 C ATOM 380 O ILE A 25 41.981 7.899 0.786 1.00 0.00 O ATOM 381 CB ILE A 25 39.839 9.371 -1.315 1.00 0.00 C ATOM 382 CG1 ILE A 25 38.962 9.284 -2.567 1.00 0.00 C ATOM 383 CG2 ILE A 25 41.056 10.250 -1.610 1.00 0.00 C ATOM 384 CD1 ILE A 25 38.714 10.691 -3.111 1.00 0.00 C ATOM 0 H ILE A 25 38.258 7.436 -1.219 1.00 0.00 H new ATOM 0 HA ILE A 25 41.109 7.659 -1.582 1.00 0.00 H new ATOM 0 HB ILE A 25 39.266 9.807 -0.496 1.00 0.00 H new ATOM 0 HG12 ILE A 25 39.450 8.670 -3.324 1.00 0.00 H new ATOM 0 HG13 ILE A 25 38.014 8.802 -2.328 1.00 0.00 H new ATOM 0 HG21 ILE A 25 40.723 11.249 -1.893 1.00 0.00 H new ATOM 0 HG22 ILE A 25 41.682 10.315 -0.720 1.00 0.00 H new ATOM 0 HG23 ILE A 25 41.630 9.814 -2.427 1.00 0.00 H new ATOM 0 HD11 ILE A 25 38.090 10.632 -4.003 1.00 0.00 H new ATOM 0 HD12 ILE A 25 38.209 11.290 -2.353 1.00 0.00 H new ATOM 0 HD13 ILE A 25 39.667 11.156 -3.365 1.00 0.00 H new ATOM 396 N TYR A 26 39.905 8.049 1.487 1.00 0.00 N ATOM 397 CA TYR A 26 40.352 8.031 2.910 1.00 0.00 C ATOM 398 C TYR A 26 41.067 6.698 3.143 1.00 0.00 C ATOM 399 O TYR A 26 42.272 6.631 3.286 1.00 0.00 O ATOM 400 CB TYR A 26 39.120 8.140 3.818 1.00 0.00 C ATOM 401 CG TYR A 26 39.512 8.660 5.182 1.00 0.00 C ATOM 402 CD1 TYR A 26 40.607 8.113 5.857 1.00 0.00 C ATOM 403 CD2 TYR A 26 38.766 9.688 5.775 1.00 0.00 C ATOM 404 CE1 TYR A 26 40.959 8.595 7.124 1.00 0.00 C ATOM 405 CE2 TYR A 26 39.118 10.168 7.042 1.00 0.00 C ATOM 406 CZ TYR A 26 40.215 9.621 7.716 1.00 0.00 C ATOM 407 OH TYR A 26 40.564 10.092 8.965 1.00 0.00 O ATOM 0 H TYR A 26 38.897 8.117 1.345 1.00 0.00 H new ATOM 0 HA TYR A 26 41.022 8.862 3.131 1.00 0.00 H new ATOM 0 HB2 TYR A 26 38.385 8.806 3.366 1.00 0.00 H new ATOM 0 HB3 TYR A 26 38.646 7.163 3.917 1.00 0.00 H new ATOM 0 HD1 TYR A 26 41.181 7.319 5.402 1.00 0.00 H new ATOM 0 HD2 TYR A 26 37.919 10.110 5.254 1.00 0.00 H new ATOM 0 HE1 TYR A 26 41.806 8.174 7.645 1.00 0.00 H new ATOM 0 HE2 TYR A 26 38.543 10.960 7.499 1.00 0.00 H new ATOM 0 HH TYR A 26 39.946 10.805 9.230 1.00 0.00 H new ATOM 417 N PHE A 27 40.315 5.641 3.142 1.00 0.00 N ATOM 418 CA PHE A 27 40.882 4.276 3.317 1.00 0.00 C ATOM 419 C PHE A 27 42.179 4.137 2.520 1.00 0.00 C ATOM 420 O PHE A 27 43.051 3.361 2.852 1.00 0.00 O ATOM 421 CB PHE A 27 39.878 3.272 2.752 1.00 0.00 C ATOM 422 CG PHE A 27 39.770 2.078 3.670 1.00 0.00 C ATOM 423 CD1 PHE A 27 39.340 2.245 4.992 1.00 0.00 C ATOM 424 CD2 PHE A 27 40.097 0.802 3.195 1.00 0.00 C ATOM 425 CE1 PHE A 27 39.239 1.135 5.840 1.00 0.00 C ATOM 426 CE2 PHE A 27 39.996 -0.307 4.043 1.00 0.00 C ATOM 427 CZ PHE A 27 39.567 -0.141 5.365 1.00 0.00 C ATOM 0 H PHE A 27 39.302 5.664 3.024 1.00 0.00 H new ATOM 0 HA PHE A 27 41.081 4.099 4.374 1.00 0.00 H new ATOM 0 HB2 PHE A 27 38.902 3.745 2.640 1.00 0.00 H new ATOM 0 HB3 PHE A 27 40.192 2.951 1.759 1.00 0.00 H new ATOM 0 HD1 PHE A 27 39.086 3.229 5.358 1.00 0.00 H new ATOM 0 HD2 PHE A 27 40.427 0.674 2.175 1.00 0.00 H new ATOM 0 HE1 PHE A 27 38.908 1.263 6.860 1.00 0.00 H new ATOM 0 HE2 PHE A 27 40.249 -1.291 3.677 1.00 0.00 H new ATOM 0 HZ PHE A 27 39.489 -0.997 6.019 1.00 0.00 H new ATOM 437 N ALA A 28 42.280 4.842 1.438 1.00 0.00 N ATOM 438 CA ALA A 28 43.484 4.721 0.565 1.00 0.00 C ATOM 439 C ALA A 28 44.738 5.380 1.160 1.00 0.00 C ATOM 440 O ALA A 28 45.775 4.757 1.277 1.00 0.00 O ATOM 441 CB ALA A 28 43.181 5.395 -0.770 1.00 0.00 C ATOM 0 H ALA A 28 41.577 5.505 1.112 1.00 0.00 H new ATOM 0 HA ALA A 28 43.696 3.657 0.456 1.00 0.00 H new ATOM 0 HB1 ALA A 28 44.050 5.317 -1.423 1.00 0.00 H new ATOM 0 HB2 ALA A 28 42.329 4.904 -1.240 1.00 0.00 H new ATOM 0 HB3 ALA A 28 42.947 6.446 -0.602 1.00 0.00 H new ATOM 447 N ALA A 29 44.688 6.648 1.450 1.00 0.00 N ATOM 448 CA ALA A 29 45.918 7.347 1.929 1.00 0.00 C ATOM 449 C ALA A 29 46.093 7.352 3.456 1.00 0.00 C ATOM 450 O ALA A 29 46.978 6.710 3.986 1.00 0.00 O ATOM 451 CB ALA A 29 45.874 8.791 1.436 1.00 0.00 C ATOM 0 H ALA A 29 43.855 7.232 1.378 1.00 0.00 H new ATOM 0 HA ALA A 29 46.767 6.794 1.527 1.00 0.00 H new ATOM 0 HB1 ALA A 29 46.765 9.319 1.776 1.00 0.00 H new ATOM 0 HB2 ALA A 29 45.839 8.803 0.347 1.00 0.00 H new ATOM 0 HB3 ALA A 29 44.987 9.284 1.833 1.00 0.00 H new ATOM 457 N LEU A 30 45.321 8.135 4.156 1.00 0.00 N ATOM 458 CA LEU A 30 45.517 8.251 5.634 1.00 0.00 C ATOM 459 C LEU A 30 44.780 7.157 6.406 1.00 0.00 C ATOM 460 O LEU A 30 44.441 7.331 7.560 1.00 0.00 O ATOM 461 CB LEU A 30 45.041 9.630 6.106 1.00 0.00 C ATOM 462 CG LEU A 30 43.514 9.705 6.063 1.00 0.00 C ATOM 463 CD1 LEU A 30 43.027 10.758 7.062 1.00 0.00 C ATOM 464 CD2 LEU A 30 43.058 10.096 4.656 1.00 0.00 C ATOM 0 H LEU A 30 44.563 8.700 3.773 1.00 0.00 H new ATOM 0 HA LEU A 30 46.581 8.129 5.836 1.00 0.00 H new ATOM 0 HB2 LEU A 30 45.393 9.817 7.121 1.00 0.00 H new ATOM 0 HB3 LEU A 30 45.469 10.407 5.472 1.00 0.00 H new ATOM 0 HG LEU A 30 43.098 8.732 6.323 1.00 0.00 H new ATOM 0 HD11 LEU A 30 41.939 10.812 7.032 1.00 0.00 H new ATOM 0 HD12 LEU A 30 43.349 10.483 8.066 1.00 0.00 H new ATOM 0 HD13 LEU A 30 43.446 11.730 6.800 1.00 0.00 H new ATOM 0 HD21 LEU A 30 41.970 10.149 4.628 1.00 0.00 H new ATOM 0 HD22 LEU A 30 43.475 11.069 4.395 1.00 0.00 H new ATOM 0 HD23 LEU A 30 43.404 9.350 3.941 1.00 0.00 H new ATOM 476 N SER A 31 44.539 6.034 5.805 1.00 0.00 N ATOM 477 CA SER A 31 43.839 4.951 6.552 1.00 0.00 C ATOM 478 C SER A 31 44.864 4.059 7.261 1.00 0.00 C ATOM 479 O SER A 31 44.741 3.787 8.439 1.00 0.00 O ATOM 480 CB SER A 31 43.003 4.106 5.595 1.00 0.00 C ATOM 481 OG SER A 31 43.514 2.777 5.551 1.00 0.00 O ATOM 0 H SER A 31 44.790 5.815 4.841 1.00 0.00 H new ATOM 0 HA SER A 31 43.182 5.406 7.293 1.00 0.00 H new ATOM 0 HB2 SER A 31 41.963 4.095 5.920 1.00 0.00 H new ATOM 0 HB3 SER A 31 43.021 4.545 4.598 1.00 0.00 H new ATOM 0 HG SER A 31 43.549 2.471 4.621 1.00 0.00 H new ATOM 487 N PRO A 32 45.833 3.622 6.507 1.00 0.00 N ATOM 488 CA PRO A 32 46.956 2.726 6.928 1.00 0.00 C ATOM 489 C PRO A 32 48.154 3.546 7.412 1.00 0.00 C ATOM 490 O PRO A 32 49.268 3.065 7.448 1.00 0.00 O ATOM 491 CB PRO A 32 47.321 1.942 5.674 1.00 0.00 C ATOM 492 CG PRO A 32 46.869 2.781 4.492 1.00 0.00 C ATOM 493 CD PRO A 32 46.027 3.928 5.053 1.00 0.00 C ATOM 0 HA PRO A 32 46.670 2.076 7.755 1.00 0.00 H new ATOM 0 HB2 PRO A 32 48.394 1.758 5.631 1.00 0.00 H new ATOM 0 HB3 PRO A 32 46.830 0.969 5.669 1.00 0.00 H new ATOM 0 HG2 PRO A 32 47.728 3.166 3.942 1.00 0.00 H new ATOM 0 HG3 PRO A 32 46.286 2.181 3.793 1.00 0.00 H new ATOM 0 HD2 PRO A 32 46.532 4.885 4.919 1.00 0.00 H new ATOM 0 HD3 PRO A 32 45.069 3.998 4.537 1.00 0.00 H new ATOM 501 N ALA A 33 47.940 4.780 7.781 1.00 0.00 N ATOM 502 CA ALA A 33 49.073 5.617 8.261 1.00 0.00 C ATOM 503 C ALA A 33 49.188 5.506 9.783 1.00 0.00 C ATOM 504 O ALA A 33 49.993 4.761 10.305 1.00 0.00 O ATOM 505 CB ALA A 33 48.836 7.078 7.874 1.00 0.00 C ATOM 0 H ALA A 33 47.031 5.243 7.770 1.00 0.00 H new ATOM 0 HA ALA A 33 49.997 5.266 7.801 1.00 0.00 H new ATOM 0 HB1 ALA A 33 49.668 7.687 8.227 1.00 0.00 H new ATOM 0 HB2 ALA A 33 48.761 7.160 6.790 1.00 0.00 H new ATOM 0 HB3 ALA A 33 47.910 7.429 8.329 1.00 0.00 H new ATOM 511 N ILE A 34 48.388 6.251 10.495 1.00 0.00 N ATOM 512 CA ILE A 34 48.444 6.204 11.983 1.00 0.00 C ATOM 513 C ILE A 34 47.962 4.836 12.470 1.00 0.00 C ATOM 514 O ILE A 34 48.605 4.191 13.274 1.00 0.00 O ATOM 515 CB ILE A 34 47.542 7.297 12.561 1.00 0.00 C ATOM 516 CG1 ILE A 34 47.935 8.652 11.966 1.00 0.00 C ATOM 517 CG2 ILE A 34 47.703 7.342 14.082 1.00 0.00 C ATOM 518 CD1 ILE A 34 46.691 9.339 11.399 1.00 0.00 C ATOM 0 H ILE A 34 47.696 6.893 10.109 1.00 0.00 H new ATOM 0 HA ILE A 34 49.470 6.366 12.313 1.00 0.00 H new ATOM 0 HB ILE A 34 46.503 7.078 12.312 1.00 0.00 H new ATOM 0 HG12 ILE A 34 48.393 9.279 12.732 1.00 0.00 H new ATOM 0 HG13 ILE A 34 48.678 8.515 11.180 1.00 0.00 H new ATOM 0 HG21 ILE A 34 47.060 8.121 14.493 1.00 0.00 H new ATOM 0 HG22 ILE A 34 47.422 6.378 14.506 1.00 0.00 H new ATOM 0 HG23 ILE A 34 48.742 7.559 14.332 1.00 0.00 H new ATOM 0 HD11 ILE A 34 46.970 10.304 10.975 1.00 0.00 H new ATOM 0 HD12 ILE A 34 46.253 8.714 10.621 1.00 0.00 H new ATOM 0 HD13 ILE A 34 45.963 9.490 12.196 1.00 0.00 H new ATOM 530 N THR A 35 46.834 4.388 11.989 1.00 0.00 N ATOM 531 CA THR A 35 46.313 3.061 12.427 1.00 0.00 C ATOM 532 C THR A 35 47.337 1.975 12.093 1.00 0.00 C ATOM 533 O THR A 35 47.322 0.899 12.658 1.00 0.00 O ATOM 534 CB THR A 35 44.998 2.764 11.705 1.00 0.00 C ATOM 535 OG1 THR A 35 44.042 3.760 12.039 1.00 0.00 O ATOM 536 CG2 THR A 35 44.478 1.391 12.133 1.00 0.00 C ATOM 0 H THR A 35 46.252 4.882 11.313 1.00 0.00 H new ATOM 0 HA THR A 35 46.139 3.077 13.503 1.00 0.00 H new ATOM 0 HB THR A 35 45.165 2.767 10.628 1.00 0.00 H new ATOM 0 HG1 THR A 35 43.199 3.573 11.576 1.00 0.00 H new ATOM 0 HG21 THR A 35 43.541 1.180 11.618 1.00 0.00 H new ATOM 0 HG22 THR A 35 45.213 0.628 11.877 1.00 0.00 H new ATOM 0 HG23 THR A 35 44.309 1.385 13.210 1.00 0.00 H new ATOM 544 N PHE A 36 48.226 2.248 11.180 1.00 0.00 N ATOM 545 CA PHE A 36 49.251 1.236 10.809 1.00 0.00 C ATOM 546 C PHE A 36 49.937 0.715 12.072 1.00 0.00 C ATOM 547 O PHE A 36 50.741 1.395 12.678 1.00 0.00 O ATOM 548 CB PHE A 36 50.292 1.882 9.896 1.00 0.00 C ATOM 549 CG PHE A 36 50.754 0.872 8.874 1.00 0.00 C ATOM 550 CD1 PHE A 36 49.877 0.437 7.872 1.00 0.00 C ATOM 551 CD2 PHE A 36 52.058 0.367 8.931 1.00 0.00 C ATOM 552 CE1 PHE A 36 50.305 -0.504 6.929 1.00 0.00 C ATOM 553 CE2 PHE A 36 52.486 -0.573 7.987 1.00 0.00 C ATOM 554 CZ PHE A 36 51.610 -1.009 6.986 1.00 0.00 C ATOM 0 H PHE A 36 48.286 3.131 10.674 1.00 0.00 H new ATOM 0 HA PHE A 36 48.771 0.407 10.289 1.00 0.00 H new ATOM 0 HB2 PHE A 36 49.865 2.752 9.397 1.00 0.00 H new ATOM 0 HB3 PHE A 36 51.139 2.235 10.484 1.00 0.00 H new ATOM 0 HD1 PHE A 36 48.871 0.828 7.827 1.00 0.00 H new ATOM 0 HD2 PHE A 36 52.734 0.703 9.704 1.00 0.00 H new ATOM 0 HE1 PHE A 36 49.629 -0.841 6.157 1.00 0.00 H new ATOM 0 HE2 PHE A 36 53.492 -0.962 8.031 1.00 0.00 H new ATOM 0 HZ PHE A 36 51.940 -1.735 6.258 1.00 0.00 H new ATOM 564 N GLY A 37 49.630 -0.487 12.474 1.00 0.00 N ATOM 565 CA GLY A 37 50.271 -1.044 13.696 1.00 0.00 C ATOM 566 C GLY A 37 49.666 -2.410 14.020 1.00 0.00 C ATOM 567 O GLY A 37 50.337 -3.422 13.980 1.00 0.00 O ATOM 0 H GLY A 37 48.965 -1.106 12.010 1.00 0.00 H new ATOM 0 HA2 GLY A 37 51.346 -1.139 13.543 1.00 0.00 H new ATOM 0 HA3 GLY A 37 50.127 -0.364 14.536 1.00 0.00 H new ATOM 571 N GLY A 38 48.403 -2.449 14.343 1.00 0.00 N ATOM 572 CA GLY A 38 47.759 -3.752 14.673 1.00 0.00 C ATOM 573 C GLY A 38 47.065 -3.646 16.031 1.00 0.00 C ATOM 574 O GLY A 38 47.534 -4.173 17.021 1.00 0.00 O ATOM 0 H GLY A 38 47.789 -1.636 14.393 1.00 0.00 H new ATOM 0 HA2 GLY A 38 47.036 -4.018 13.902 1.00 0.00 H new ATOM 0 HA3 GLY A 38 48.507 -4.545 14.695 1.00 0.00 H new ATOM 578 N LEU A 39 45.947 -2.972 16.089 1.00 0.00 N ATOM 579 CA LEU A 39 45.227 -2.839 17.386 1.00 0.00 C ATOM 580 C LEU A 39 44.267 -4.026 17.550 1.00 0.00 C ATOM 581 O LEU A 39 44.687 -5.165 17.562 1.00 0.00 O ATOM 582 CB LEU A 39 44.456 -1.514 17.409 1.00 0.00 C ATOM 583 CG LEU A 39 43.680 -1.344 16.101 1.00 0.00 C ATOM 584 CD1 LEU A 39 42.293 -0.772 16.399 1.00 0.00 C ATOM 585 CD2 LEU A 39 44.439 -0.382 15.184 1.00 0.00 C ATOM 0 H LEU A 39 45.503 -2.509 15.296 1.00 0.00 H new ATOM 0 HA LEU A 39 45.938 -2.841 18.212 1.00 0.00 H new ATOM 0 HB2 LEU A 39 43.769 -1.497 18.255 1.00 0.00 H new ATOM 0 HB3 LEU A 39 45.148 -0.682 17.543 1.00 0.00 H new ATOM 0 HG LEU A 39 43.575 -2.312 15.612 1.00 0.00 H new ATOM 0 HD11 LEU A 39 41.741 -0.651 15.467 1.00 0.00 H new ATOM 0 HD12 LEU A 39 41.752 -1.453 17.055 1.00 0.00 H new ATOM 0 HD13 LEU A 39 42.396 0.197 16.887 1.00 0.00 H new ATOM 0 HD21 LEU A 39 43.889 -0.259 14.251 1.00 0.00 H new ATOM 0 HD22 LEU A 39 44.541 0.585 15.676 1.00 0.00 H new ATOM 0 HD23 LEU A 39 45.428 -0.787 14.971 1.00 0.00 H new ATOM 597 N LEU A 40 42.986 -3.786 17.673 1.00 0.00 N ATOM 598 CA LEU A 40 42.041 -4.927 17.830 1.00 0.00 C ATOM 599 C LEU A 40 42.021 -5.744 16.537 1.00 0.00 C ATOM 600 O LEU A 40 42.403 -6.898 16.516 1.00 0.00 O ATOM 601 CB LEU A 40 40.635 -4.398 18.127 1.00 0.00 C ATOM 602 CG LEU A 40 39.806 -5.499 18.792 1.00 0.00 C ATOM 603 CD1 LEU A 40 40.255 -5.669 20.244 1.00 0.00 C ATOM 604 CD2 LEU A 40 38.325 -5.113 18.762 1.00 0.00 C ATOM 0 H LEU A 40 42.560 -2.859 17.671 1.00 0.00 H new ATOM 0 HA LEU A 40 42.366 -5.558 18.657 1.00 0.00 H new ATOM 0 HB2 LEU A 40 40.693 -3.527 18.780 1.00 0.00 H new ATOM 0 HB3 LEU A 40 40.154 -4.073 17.204 1.00 0.00 H new ATOM 0 HG LEU A 40 39.950 -6.435 18.253 1.00 0.00 H new ATOM 0 HD11 LEU A 40 39.665 -6.453 20.718 1.00 0.00 H new ATOM 0 HD12 LEU A 40 41.310 -5.943 20.269 1.00 0.00 H new ATOM 0 HD13 LEU A 40 40.111 -4.732 20.781 1.00 0.00 H new ATOM 0 HD21 LEU A 40 37.735 -5.897 19.236 1.00 0.00 H new ATOM 0 HD22 LEU A 40 38.182 -4.176 19.301 1.00 0.00 H new ATOM 0 HD23 LEU A 40 38.002 -4.990 17.728 1.00 0.00 H new ATOM 616 N GLY A 41 41.584 -5.156 15.458 1.00 0.00 N ATOM 617 CA GLY A 41 41.542 -5.900 14.168 1.00 0.00 C ATOM 618 C GLY A 41 40.992 -7.307 14.408 1.00 0.00 C ATOM 619 O GLY A 41 41.723 -8.226 14.719 1.00 0.00 O ATOM 0 H GLY A 41 41.254 -4.192 15.414 1.00 0.00 H new ATOM 0 HA2 GLY A 41 40.915 -5.370 13.451 1.00 0.00 H new ATOM 0 HA3 GLY A 41 42.541 -5.957 13.736 1.00 0.00 H new ATOM 623 N GLU A 42 39.707 -7.481 14.269 1.00 0.00 N ATOM 624 CA GLU A 42 39.109 -8.827 14.490 1.00 0.00 C ATOM 625 C GLU A 42 39.800 -9.850 13.586 1.00 0.00 C ATOM 626 O GLU A 42 39.735 -11.041 13.820 1.00 0.00 O ATOM 627 CB GLU A 42 37.617 -8.780 14.158 1.00 0.00 C ATOM 628 CG GLU A 42 36.837 -8.307 15.386 1.00 0.00 C ATOM 629 CD GLU A 42 35.607 -9.195 15.583 1.00 0.00 C ATOM 630 OE1 GLU A 42 34.681 -9.076 14.797 1.00 0.00 O ATOM 631 OE2 GLU A 42 35.613 -9.980 16.517 1.00 0.00 O ATOM 0 H GLU A 42 39.045 -6.749 14.012 1.00 0.00 H new ATOM 0 HA GLU A 42 39.243 -9.117 15.532 1.00 0.00 H new ATOM 0 HB2 GLU A 42 37.441 -8.106 13.320 1.00 0.00 H new ATOM 0 HB3 GLU A 42 37.270 -9.767 13.851 1.00 0.00 H new ATOM 0 HG2 GLU A 42 37.472 -8.346 16.271 1.00 0.00 H new ATOM 0 HG3 GLU A 42 36.532 -7.268 15.258 1.00 0.00 H new ATOM 638 N LYS A 43 40.463 -9.398 12.556 1.00 0.00 N ATOM 639 CA LYS A 43 41.157 -10.348 11.641 1.00 0.00 C ATOM 640 C LYS A 43 42.587 -9.864 11.391 1.00 0.00 C ATOM 641 O LYS A 43 43.471 -10.703 11.315 1.00 0.00 O ATOM 642 CB LYS A 43 40.401 -10.423 10.312 1.00 0.00 C ATOM 643 CG LYS A 43 39.522 -11.676 10.300 1.00 0.00 C ATOM 644 CD LYS A 43 40.408 -12.923 10.246 1.00 0.00 C ATOM 645 CE LYS A 43 39.673 -14.046 9.510 1.00 0.00 C ATOM 646 NZ LYS A 43 39.532 -13.689 8.070 1.00 0.00 N ATOM 647 OXT LYS A 43 42.775 -8.664 11.280 1.00 0.00 O ATOM 0 H LYS A 43 40.554 -8.413 12.309 1.00 0.00 H new ATOM 0 HA LYS A 43 41.184 -11.337 12.098 1.00 0.00 H new ATOM 0 HB2 LYS A 43 39.787 -9.533 10.179 1.00 0.00 H new ATOM 0 HB3 LYS A 43 41.106 -10.451 9.481 1.00 0.00 H new ATOM 0 HG2 LYS A 43 38.895 -11.701 11.191 1.00 0.00 H new ATOM 0 HG3 LYS A 43 38.853 -11.655 9.440 1.00 0.00 H new ATOM 0 HD2 LYS A 43 41.345 -12.694 9.738 1.00 0.00 H new ATOM 0 HD3 LYS A 43 40.664 -13.243 11.256 1.00 0.00 H new ATOM 0 HE2 LYS A 43 40.223 -14.982 9.611 1.00 0.00 H new ATOM 0 HE3 LYS A 43 38.690 -14.204 9.954 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 38.525 -13.685 7.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 39.936 -12.745 7.905 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 40.037 -14.388 7.488 1.00 0.00 H new TER 661 LYS A 43