USER MOD reduce.3.24.130724 H: found=0, std=0, add=329, rem=0, adj=9 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 -27:sc= 0.818 USER MOD Single : A 11 THR OG1 : rot -98:sc= 0.196 USER MOD Single : A 15 SER OG : rot 180:sc= -1.98! USER MOD Single : A 17 GLN : amide:sc= -0.0368 K(o=-0.037,f=-0.97) USER MOD Single : A 26 TYR OH : rot -15:sc= -3.28! USER MOD Single : A 31 SER OG : rot 180:sc= -1.88! USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 26.765 11.973 7.144 1.00 0.00 C HETATM 2 O ACE A 1 25.584 12.201 7.315 1.00 0.00 O HETATM 3 CH3 ACE A 1 27.664 11.537 8.303 1.00 0.00 C HETATM 0 H1 ACE A 1 28.089 10.557 8.085 1.00 0.00 H new HETATM 0 H2 ACE A 1 28.468 12.261 8.432 1.00 0.00 H new HETATM 0 H3 ACE A 1 27.076 11.481 9.219 1.00 0.00 H new ATOM 7 N ARG A 2 27.313 12.090 5.966 1.00 0.00 N ATOM 8 CA ARG A 2 26.487 12.512 4.801 1.00 0.00 C ATOM 9 C ARG A 2 25.903 11.271 4.112 1.00 0.00 C ATOM 10 O ARG A 2 24.945 10.690 4.581 1.00 0.00 O ATOM 11 CB ARG A 2 27.357 13.297 3.817 1.00 0.00 C ATOM 12 CG ARG A 2 27.813 14.604 4.469 1.00 0.00 C ATOM 13 CD ARG A 2 29.334 14.723 4.367 1.00 0.00 C ATOM 14 NE ARG A 2 29.745 14.625 2.939 1.00 0.00 N ATOM 15 CZ ARG A 2 30.809 13.943 2.611 1.00 0.00 C ATOM 16 NH1 ARG A 2 31.835 13.909 3.416 1.00 0.00 N ATOM 17 NH2 ARG A 2 30.847 13.295 1.480 1.00 0.00 N ATOM 0 H ARG A 2 28.296 11.912 5.760 1.00 0.00 H new ATOM 0 HA ARG A 2 25.670 13.149 5.141 1.00 0.00 H new ATOM 0 HB2 ARG A 2 28.223 12.702 3.526 1.00 0.00 H new ATOM 0 HB3 ARG A 2 26.795 13.509 2.907 1.00 0.00 H new ATOM 0 HG2 ARG A 2 27.338 15.453 3.977 1.00 0.00 H new ATOM 0 HG3 ARG A 2 27.505 14.628 5.514 1.00 0.00 H new ATOM 0 HD2 ARG A 2 29.664 15.673 4.787 1.00 0.00 H new ATOM 0 HD3 ARG A 2 29.811 13.934 4.949 1.00 0.00 H new ATOM 0 HE ARG A 2 29.195 15.091 2.217 1.00 0.00 H new ATOM 0 HH11 ARG A 2 31.806 14.415 4.301 1.00 0.00 H new ATOM 0 HH12 ARG A 2 32.666 13.376 3.160 1.00 0.00 H new ATOM 0 HH21 ARG A 2 30.045 13.321 0.850 1.00 0.00 H new ATOM 0 HH22 ARG A 2 31.679 12.763 1.225 1.00 0.00 H new ATOM 31 N TYR A 3 26.467 10.856 3.007 1.00 0.00 N ATOM 32 CA TYR A 3 25.933 9.655 2.305 1.00 0.00 C ATOM 33 C TYR A 3 26.994 9.112 1.345 1.00 0.00 C ATOM 34 O TYR A 3 27.010 9.453 0.179 1.00 0.00 O ATOM 35 CB TYR A 3 24.679 10.039 1.515 1.00 0.00 C ATOM 36 CG TYR A 3 23.543 10.314 2.472 1.00 0.00 C ATOM 37 CD1 TYR A 3 23.014 9.274 3.246 1.00 0.00 C ATOM 38 CD2 TYR A 3 23.020 11.607 2.586 1.00 0.00 C ATOM 39 CE1 TYR A 3 21.962 9.529 4.134 1.00 0.00 C ATOM 40 CE2 TYR A 3 21.968 11.862 3.474 1.00 0.00 C ATOM 41 CZ TYR A 3 21.439 10.822 4.248 1.00 0.00 C ATOM 42 OH TYR A 3 20.402 11.072 5.124 1.00 0.00 O ATOM 0 H TYR A 3 27.272 11.297 2.563 1.00 0.00 H new ATOM 0 HA TYR A 3 25.679 8.889 3.038 1.00 0.00 H new ATOM 0 HB2 TYR A 3 24.876 10.921 0.906 1.00 0.00 H new ATOM 0 HB3 TYR A 3 24.406 9.234 0.832 1.00 0.00 H new ATOM 0 HD1 TYR A 3 23.417 8.276 3.158 1.00 0.00 H new ATOM 0 HD2 TYR A 3 23.428 12.409 1.989 1.00 0.00 H new ATOM 0 HE1 TYR A 3 21.554 8.727 4.731 1.00 0.00 H new ATOM 0 HE2 TYR A 3 21.565 12.860 3.562 1.00 0.00 H new ATOM 0 HH TYR A 3 20.159 12.020 5.081 1.00 0.00 H new ATOM 52 N PRO A 4 27.850 8.281 1.874 1.00 0.00 N ATOM 53 CA PRO A 4 28.984 7.609 1.161 1.00 0.00 C ATOM 54 C PRO A 4 28.509 6.300 0.528 1.00 0.00 C ATOM 55 O PRO A 4 28.259 6.227 -0.658 1.00 0.00 O ATOM 56 CB PRO A 4 30.025 7.332 2.235 1.00 0.00 C ATOM 57 CG PRO A 4 29.279 7.270 3.554 1.00 0.00 C ATOM 58 CD PRO A 4 27.875 7.826 3.305 1.00 0.00 C ATOM 0 HA PRO A 4 29.385 8.226 0.357 1.00 0.00 H new ATOM 0 HB2 PRO A 4 30.544 6.394 2.039 1.00 0.00 H new ATOM 0 HB3 PRO A 4 30.781 8.117 2.254 1.00 0.00 H new ATOM 0 HG2 PRO A 4 29.228 6.244 3.919 1.00 0.00 H new ATOM 0 HG3 PRO A 4 29.795 7.854 4.316 1.00 0.00 H new ATOM 0 HD2 PRO A 4 27.117 7.063 3.484 1.00 0.00 H new ATOM 0 HD3 PRO A 4 27.659 8.654 3.980 1.00 0.00 H new ATOM 66 N TYR A 5 28.381 5.264 1.312 1.00 0.00 N ATOM 67 CA TYR A 5 27.921 3.960 0.754 1.00 0.00 C ATOM 68 C TYR A 5 26.446 4.067 0.360 1.00 0.00 C ATOM 69 O TYR A 5 25.983 3.396 -0.541 1.00 0.00 O ATOM 70 CB TYR A 5 28.089 2.867 1.812 1.00 0.00 C ATOM 71 CG TYR A 5 29.365 3.104 2.583 1.00 0.00 C ATOM 72 CD1 TYR A 5 30.590 3.169 1.907 1.00 0.00 C ATOM 73 CD2 TYR A 5 29.325 3.259 3.974 1.00 0.00 C ATOM 74 CE1 TYR A 5 31.773 3.390 2.621 1.00 0.00 C ATOM 75 CE2 TYR A 5 30.509 3.480 4.689 1.00 0.00 C ATOM 76 CZ TYR A 5 31.733 3.545 4.012 1.00 0.00 C ATOM 77 OH TYR A 5 32.900 3.764 4.716 1.00 0.00 O ATOM 0 H TYR A 5 28.575 5.264 2.313 1.00 0.00 H new ATOM 0 HA TYR A 5 28.515 3.709 -0.125 1.00 0.00 H new ATOM 0 HB2 TYR A 5 27.236 2.869 2.491 1.00 0.00 H new ATOM 0 HB3 TYR A 5 28.116 1.887 1.336 1.00 0.00 H new ATOM 0 HD1 TYR A 5 30.622 3.048 0.834 1.00 0.00 H new ATOM 0 HD2 TYR A 5 28.381 3.208 4.496 1.00 0.00 H new ATOM 0 HE1 TYR A 5 32.717 3.441 2.099 1.00 0.00 H new ATOM 0 HE2 TYR A 5 30.478 3.600 5.762 1.00 0.00 H new ATOM 0 HH TYR A 5 32.695 3.851 5.670 1.00 0.00 H new ATOM 87 N TYR A 6 25.706 4.908 1.030 1.00 0.00 N ATOM 88 CA TYR A 6 24.261 5.063 0.700 1.00 0.00 C ATOM 89 C TYR A 6 24.093 5.235 -0.811 1.00 0.00 C ATOM 90 O TYR A 6 23.191 4.687 -1.413 1.00 0.00 O ATOM 91 CB TYR A 6 23.711 6.298 1.416 1.00 0.00 C ATOM 92 CG TYR A 6 22.418 5.943 2.110 1.00 0.00 C ATOM 93 CD1 TYR A 6 21.208 6.011 1.409 1.00 0.00 C ATOM 94 CD2 TYR A 6 22.427 5.546 3.454 1.00 0.00 C ATOM 95 CE1 TYR A 6 20.008 5.683 2.050 1.00 0.00 C ATOM 96 CE2 TYR A 6 21.226 5.218 4.094 1.00 0.00 C ATOM 97 CZ TYR A 6 20.016 5.286 3.392 1.00 0.00 C ATOM 98 OH TYR A 6 18.832 4.963 4.024 1.00 0.00 O ATOM 0 H TYR A 6 26.041 5.496 1.793 1.00 0.00 H new ATOM 0 HA TYR A 6 23.717 4.176 1.024 1.00 0.00 H new ATOM 0 HB2 TYR A 6 24.437 6.664 2.142 1.00 0.00 H new ATOM 0 HB3 TYR A 6 23.543 7.102 0.700 1.00 0.00 H new ATOM 0 HD1 TYR A 6 21.201 6.317 0.373 1.00 0.00 H new ATOM 0 HD2 TYR A 6 23.360 5.493 3.996 1.00 0.00 H new ATOM 0 HE1 TYR A 6 19.075 5.736 1.509 1.00 0.00 H new ATOM 0 HE2 TYR A 6 21.232 4.912 5.130 1.00 0.00 H new ATOM 0 HH TYR A 6 19.016 4.708 4.952 1.00 0.00 H new ATOM 108 N LEU A 7 24.951 5.997 -1.429 1.00 0.00 N ATOM 109 CA LEU A 7 24.840 6.210 -2.900 1.00 0.00 C ATOM 110 C LEU A 7 25.143 4.905 -3.639 1.00 0.00 C ATOM 111 O LEU A 7 24.517 4.581 -4.628 1.00 0.00 O ATOM 112 CB LEU A 7 25.843 7.278 -3.330 1.00 0.00 C ATOM 113 CG LEU A 7 25.147 8.638 -3.371 1.00 0.00 C ATOM 114 CD1 LEU A 7 23.966 8.577 -4.340 1.00 0.00 C ATOM 115 CD2 LEU A 7 24.638 8.990 -1.972 1.00 0.00 C ATOM 0 H LEU A 7 25.726 6.483 -0.978 1.00 0.00 H new ATOM 0 HA LEU A 7 23.827 6.533 -3.142 1.00 0.00 H new ATOM 0 HB2 LEU A 7 26.682 7.307 -2.634 1.00 0.00 H new ATOM 0 HB3 LEU A 7 26.251 7.036 -4.311 1.00 0.00 H new ATOM 0 HG LEU A 7 25.853 9.398 -3.705 1.00 0.00 H new ATOM 0 HD11 LEU A 7 23.469 9.547 -4.370 1.00 0.00 H new ATOM 0 HD12 LEU A 7 24.326 8.323 -5.337 1.00 0.00 H new ATOM 0 HD13 LEU A 7 23.259 7.817 -4.005 1.00 0.00 H new ATOM 0 HD21 LEU A 7 24.141 9.960 -1.999 1.00 0.00 H new ATOM 0 HD22 LEU A 7 23.931 8.229 -1.640 1.00 0.00 H new ATOM 0 HD23 LEU A 7 25.478 9.032 -1.279 1.00 0.00 H new ATOM 127 N SER A 8 26.104 4.158 -3.170 1.00 0.00 N ATOM 128 CA SER A 8 26.454 2.877 -3.849 1.00 0.00 C ATOM 129 C SER A 8 25.528 1.755 -3.365 1.00 0.00 C ATOM 130 O SER A 8 25.824 0.587 -3.521 1.00 0.00 O ATOM 131 CB SER A 8 27.904 2.513 -3.528 1.00 0.00 C ATOM 132 OG SER A 8 28.008 2.172 -2.151 1.00 0.00 O ATOM 0 H SER A 8 26.663 4.379 -2.346 1.00 0.00 H new ATOM 0 HA SER A 8 26.334 2.999 -4.925 1.00 0.00 H new ATOM 0 HB2 SER A 8 28.227 1.676 -4.147 1.00 0.00 H new ATOM 0 HB3 SER A 8 28.561 3.352 -3.758 1.00 0.00 H new ATOM 0 HG SER A 8 27.304 2.630 -1.646 1.00 0.00 H new ATOM 138 N ASP A 9 24.412 2.096 -2.779 1.00 0.00 N ATOM 139 CA ASP A 9 23.478 1.045 -2.288 1.00 0.00 C ATOM 140 C ASP A 9 22.539 0.616 -3.419 1.00 0.00 C ATOM 141 O ASP A 9 22.483 -0.540 -3.788 1.00 0.00 O ATOM 142 CB ASP A 9 22.652 1.600 -1.126 1.00 0.00 C ATOM 143 CG ASP A 9 23.057 0.901 0.173 1.00 0.00 C ATOM 144 OD1 ASP A 9 23.642 -0.166 0.090 1.00 0.00 O ATOM 145 OD2 ASP A 9 22.776 1.445 1.228 1.00 0.00 O ATOM 0 H ASP A 9 24.108 3.056 -2.620 1.00 0.00 H new ATOM 0 HA ASP A 9 24.053 0.183 -1.950 1.00 0.00 H new ATOM 0 HB2 ASP A 9 22.809 2.675 -1.036 1.00 0.00 H new ATOM 0 HB3 ASP A 9 21.590 1.448 -1.317 1.00 0.00 H new ATOM 150 N ILE A 10 21.794 1.538 -3.967 1.00 0.00 N ATOM 151 CA ILE A 10 20.852 1.184 -5.066 1.00 0.00 C ATOM 152 C ILE A 10 21.628 1.057 -6.382 1.00 0.00 C ATOM 153 O ILE A 10 21.244 0.326 -7.274 1.00 0.00 O ATOM 154 CB ILE A 10 19.764 2.274 -5.159 1.00 0.00 C ATOM 155 CG1 ILE A 10 18.387 1.608 -5.190 1.00 0.00 C ATOM 156 CG2 ILE A 10 19.934 3.138 -6.418 1.00 0.00 C ATOM 157 CD1 ILE A 10 17.422 2.392 -4.299 1.00 0.00 C ATOM 0 H ILE A 10 21.798 2.522 -3.700 1.00 0.00 H new ATOM 0 HA ILE A 10 20.371 0.227 -4.865 1.00 0.00 H new ATOM 0 HB ILE A 10 19.858 2.922 -4.288 1.00 0.00 H new ATOM 0 HG12 ILE A 10 18.010 1.575 -6.212 1.00 0.00 H new ATOM 0 HG13 ILE A 10 18.462 0.577 -4.844 1.00 0.00 H new ATOM 0 HG21 ILE A 10 19.150 3.894 -6.449 1.00 0.00 H new ATOM 0 HG22 ILE A 10 20.908 3.626 -6.395 1.00 0.00 H new ATOM 0 HG23 ILE A 10 19.865 2.507 -7.304 1.00 0.00 H new ATOM 0 HD11 ILE A 10 16.441 1.918 -4.320 1.00 0.00 H new ATOM 0 HD12 ILE A 10 17.798 2.402 -3.276 1.00 0.00 H new ATOM 0 HD13 ILE A 10 17.339 3.415 -4.665 1.00 0.00 H new ATOM 169 N THR A 11 22.713 1.767 -6.507 1.00 0.00 N ATOM 170 CA THR A 11 23.513 1.697 -7.762 1.00 0.00 C ATOM 171 C THR A 11 24.488 0.514 -7.698 1.00 0.00 C ATOM 172 O THR A 11 25.507 0.507 -8.359 1.00 0.00 O ATOM 173 CB THR A 11 24.305 2.997 -7.928 1.00 0.00 C ATOM 174 OG1 THR A 11 25.143 3.191 -6.795 1.00 0.00 O ATOM 175 CG2 THR A 11 23.338 4.175 -8.054 1.00 0.00 C ATOM 0 H THR A 11 23.082 2.395 -5.793 1.00 0.00 H new ATOM 0 HA THR A 11 22.841 1.561 -8.609 1.00 0.00 H new ATOM 0 HB THR A 11 24.918 2.934 -8.827 1.00 0.00 H new ATOM 0 HG1 THR A 11 24.709 3.807 -6.169 1.00 0.00 H new ATOM 0 HG21 THR A 11 23.904 5.099 -8.172 1.00 0.00 H new ATOM 0 HG22 THR A 11 22.697 4.028 -8.923 1.00 0.00 H new ATOM 0 HG23 THR A 11 22.723 4.238 -7.156 1.00 0.00 H new ATOM 183 N ASP A 12 24.192 -0.482 -6.906 1.00 0.00 N ATOM 184 CA ASP A 12 25.109 -1.652 -6.804 1.00 0.00 C ATOM 185 C ASP A 12 24.718 -2.716 -7.834 1.00 0.00 C ATOM 186 O ASP A 12 25.227 -3.819 -7.820 1.00 0.00 O ATOM 187 CB ASP A 12 25.018 -2.250 -5.398 1.00 0.00 C ATOM 188 CG ASP A 12 26.072 -3.348 -5.240 1.00 0.00 C ATOM 189 OD1 ASP A 12 25.796 -4.468 -5.637 1.00 0.00 O ATOM 190 OD2 ASP A 12 27.136 -3.050 -4.724 1.00 0.00 O ATOM 0 H ASP A 12 23.355 -0.535 -6.326 1.00 0.00 H new ATOM 0 HA ASP A 12 26.130 -1.323 -6.999 1.00 0.00 H new ATOM 0 HB2 ASP A 12 25.173 -1.472 -4.650 1.00 0.00 H new ATOM 0 HB3 ASP A 12 24.022 -2.660 -5.230 1.00 0.00 H new ATOM 195 N ALA A 13 23.818 -2.402 -8.725 1.00 0.00 N ATOM 196 CA ALA A 13 23.401 -3.404 -9.743 1.00 0.00 C ATOM 197 C ALA A 13 24.020 -3.053 -11.098 1.00 0.00 C ATOM 198 O ALA A 13 24.085 -3.873 -11.992 1.00 0.00 O ATOM 199 CB ALA A 13 21.876 -3.402 -9.864 1.00 0.00 C ATOM 0 H ALA A 13 23.355 -1.496 -8.791 1.00 0.00 H new ATOM 0 HA ALA A 13 23.742 -4.393 -9.436 1.00 0.00 H new ATOM 0 HB1 ALA A 13 21.569 -4.136 -10.609 1.00 0.00 H new ATOM 0 HB2 ALA A 13 21.434 -3.657 -8.901 1.00 0.00 H new ATOM 0 HB3 ALA A 13 21.536 -2.412 -10.168 1.00 0.00 H new ATOM 205 N PHE A 14 24.472 -1.840 -11.258 1.00 0.00 N ATOM 206 CA PHE A 14 25.082 -1.438 -12.558 1.00 0.00 C ATOM 207 C PHE A 14 26.503 -2.002 -12.670 1.00 0.00 C ATOM 208 O PHE A 14 27.199 -1.760 -13.636 1.00 0.00 O ATOM 209 CB PHE A 14 25.122 0.094 -12.649 1.00 0.00 C ATOM 210 CG PHE A 14 26.277 0.644 -11.836 1.00 0.00 C ATOM 211 CD1 PHE A 14 26.723 -0.030 -10.689 1.00 0.00 C ATOM 212 CD2 PHE A 14 26.901 1.833 -12.232 1.00 0.00 C ATOM 213 CE1 PHE A 14 27.790 0.488 -9.944 1.00 0.00 C ATOM 214 CE2 PHE A 14 27.967 2.350 -11.486 1.00 0.00 C ATOM 215 CZ PHE A 14 28.411 1.677 -10.342 1.00 0.00 C ATOM 0 H PHE A 14 24.446 -1.110 -10.546 1.00 0.00 H new ATOM 0 HA PHE A 14 24.481 -1.836 -13.375 1.00 0.00 H new ATOM 0 HB2 PHE A 14 25.224 0.400 -13.690 1.00 0.00 H new ATOM 0 HB3 PHE A 14 24.183 0.510 -12.285 1.00 0.00 H new ATOM 0 HD1 PHE A 14 26.244 -0.948 -10.381 1.00 0.00 H new ATOM 0 HD2 PHE A 14 26.559 2.353 -13.115 1.00 0.00 H new ATOM 0 HE1 PHE A 14 28.134 -0.031 -9.061 1.00 0.00 H new ATOM 0 HE2 PHE A 14 28.446 3.268 -11.793 1.00 0.00 H new ATOM 0 HZ PHE A 14 29.233 2.076 -9.766 1.00 0.00 H new ATOM 225 N SER A 15 26.944 -2.742 -11.689 1.00 0.00 N ATOM 226 CA SER A 15 28.320 -3.303 -11.744 1.00 0.00 C ATOM 227 C SER A 15 28.356 -4.674 -11.064 1.00 0.00 C ATOM 228 O SER A 15 28.518 -4.762 -9.864 1.00 0.00 O ATOM 229 CB SER A 15 29.262 -2.356 -11.011 1.00 0.00 C ATOM 230 OG SER A 15 30.472 -3.037 -10.707 1.00 0.00 O ATOM 0 H SER A 15 26.410 -2.981 -10.854 1.00 0.00 H new ATOM 0 HA SER A 15 28.627 -3.415 -12.784 1.00 0.00 H new ATOM 0 HB2 SER A 15 29.469 -1.481 -11.628 1.00 0.00 H new ATOM 0 HB3 SER A 15 28.794 -1.996 -10.095 1.00 0.00 H new ATOM 0 HG SER A 15 31.080 -2.429 -10.237 1.00 0.00 H new ATOM 236 N PRO A 16 28.209 -5.702 -11.857 1.00 0.00 N ATOM 237 CA PRO A 16 28.213 -7.142 -11.448 1.00 0.00 C ATOM 238 C PRO A 16 29.623 -7.724 -11.568 1.00 0.00 C ATOM 239 O PRO A 16 30.269 -8.026 -10.582 1.00 0.00 O ATOM 240 CB PRO A 16 27.277 -7.829 -12.434 1.00 0.00 C ATOM 241 CG PRO A 16 27.261 -6.964 -13.685 1.00 0.00 C ATOM 242 CD PRO A 16 27.996 -5.666 -13.341 1.00 0.00 C ATOM 0 HA PRO A 16 27.898 -7.277 -10.413 1.00 0.00 H new ATOM 0 HB2 PRO A 16 27.625 -8.836 -12.663 1.00 0.00 H new ATOM 0 HB3 PRO A 16 26.275 -7.925 -12.016 1.00 0.00 H new ATOM 0 HG2 PRO A 16 27.750 -7.476 -14.514 1.00 0.00 H new ATOM 0 HG3 PRO A 16 26.238 -6.757 -13.997 1.00 0.00 H new ATOM 0 HD2 PRO A 16 28.946 -5.601 -13.872 1.00 0.00 H new ATOM 0 HD3 PRO A 16 27.409 -4.795 -13.631 1.00 0.00 H new ATOM 250 N GLN A 17 30.106 -7.881 -12.769 1.00 0.00 N ATOM 251 CA GLN A 17 31.472 -8.439 -12.950 1.00 0.00 C ATOM 252 C GLN A 17 32.466 -7.548 -12.214 1.00 0.00 C ATOM 253 O GLN A 17 33.268 -8.007 -11.424 1.00 0.00 O ATOM 254 CB GLN A 17 31.814 -8.479 -14.439 1.00 0.00 C ATOM 255 CG GLN A 17 31.002 -9.583 -15.118 1.00 0.00 C ATOM 256 CD GLN A 17 31.813 -10.181 -16.269 1.00 0.00 C ATOM 257 OE1 GLN A 17 32.707 -9.546 -16.791 1.00 0.00 O ATOM 258 NE2 GLN A 17 31.535 -11.385 -16.687 1.00 0.00 N ATOM 0 H GLN A 17 29.613 -7.647 -13.631 1.00 0.00 H new ATOM 0 HA GLN A 17 31.519 -9.452 -12.549 1.00 0.00 H new ATOM 0 HB2 GLN A 17 31.595 -7.516 -14.900 1.00 0.00 H new ATOM 0 HB3 GLN A 17 32.880 -8.662 -14.574 1.00 0.00 H new ATOM 0 HG2 GLN A 17 30.749 -10.359 -14.396 1.00 0.00 H new ATOM 0 HG3 GLN A 17 30.062 -9.179 -15.493 1.00 0.00 H new ATOM 0 HE21 GLN A 17 30.784 -11.917 -16.247 1.00 0.00 H new ATOM 0 HE22 GLN A 17 32.069 -11.795 -17.454 1.00 0.00 H new ATOM 267 N VAL A 18 32.406 -6.273 -12.459 1.00 0.00 N ATOM 268 CA VAL A 18 33.328 -5.336 -11.767 1.00 0.00 C ATOM 269 C VAL A 18 33.112 -5.453 -10.262 1.00 0.00 C ATOM 270 O VAL A 18 33.971 -5.122 -9.483 1.00 0.00 O ATOM 271 CB VAL A 18 33.025 -3.913 -12.214 1.00 0.00 C ATOM 272 CG1 VAL A 18 33.941 -2.933 -11.479 1.00 0.00 C ATOM 273 CG2 VAL A 18 33.252 -3.791 -13.723 1.00 0.00 C ATOM 0 H VAL A 18 31.755 -5.837 -13.112 1.00 0.00 H new ATOM 0 HA VAL A 18 34.362 -5.581 -12.012 1.00 0.00 H new ATOM 0 HB VAL A 18 31.986 -3.677 -11.982 1.00 0.00 H new ATOM 0 HG11 VAL A 18 33.720 -1.916 -11.803 1.00 0.00 H new ATOM 0 HG12 VAL A 18 33.776 -3.016 -10.405 1.00 0.00 H new ATOM 0 HG13 VAL A 18 34.981 -3.168 -11.705 1.00 0.00 H new ATOM 0 HG21 VAL A 18 33.035 -2.772 -14.042 1.00 0.00 H new ATOM 0 HG22 VAL A 18 34.290 -4.031 -13.955 1.00 0.00 H new ATOM 0 HG23 VAL A 18 32.593 -4.484 -14.247 1.00 0.00 H new ATOM 283 N LEU A 19 31.969 -5.923 -9.844 1.00 0.00 N ATOM 284 CA LEU A 19 31.728 -6.063 -8.379 1.00 0.00 C ATOM 285 C LEU A 19 32.774 -7.016 -7.795 1.00 0.00 C ATOM 286 O LEU A 19 33.520 -6.666 -6.901 1.00 0.00 O ATOM 287 CB LEU A 19 30.329 -6.635 -8.137 1.00 0.00 C ATOM 288 CG LEU A 19 29.887 -6.319 -6.707 1.00 0.00 C ATOM 289 CD1 LEU A 19 29.997 -4.813 -6.456 1.00 0.00 C ATOM 290 CD2 LEU A 19 28.434 -6.761 -6.514 1.00 0.00 C ATOM 0 H LEU A 19 31.198 -6.214 -10.446 1.00 0.00 H new ATOM 0 HA LEU A 19 31.803 -5.087 -7.900 1.00 0.00 H new ATOM 0 HB2 LEU A 19 29.623 -6.209 -8.849 1.00 0.00 H new ATOM 0 HB3 LEU A 19 30.333 -7.713 -8.298 1.00 0.00 H new ATOM 0 HG LEU A 19 30.528 -6.851 -6.004 1.00 0.00 H new ATOM 0 HD11 LEU A 19 29.682 -4.590 -5.437 1.00 0.00 H new ATOM 0 HD12 LEU A 19 31.031 -4.496 -6.594 1.00 0.00 H new ATOM 0 HD13 LEU A 19 29.357 -4.279 -7.159 1.00 0.00 H new ATOM 0 HD21 LEU A 19 28.118 -6.536 -5.495 1.00 0.00 H new ATOM 0 HD22 LEU A 19 27.795 -6.228 -7.218 1.00 0.00 H new ATOM 0 HD23 LEU A 19 28.353 -7.834 -6.691 1.00 0.00 H new ATOM 302 N ALA A 20 32.839 -8.217 -8.302 1.00 0.00 N ATOM 303 CA ALA A 20 33.841 -9.198 -7.789 1.00 0.00 C ATOM 304 C ALA A 20 35.231 -8.566 -7.823 1.00 0.00 C ATOM 305 O ALA A 20 35.958 -8.571 -6.852 1.00 0.00 O ATOM 306 CB ALA A 20 33.840 -10.431 -8.691 1.00 0.00 C ATOM 0 H ALA A 20 32.240 -8.563 -9.052 1.00 0.00 H new ATOM 0 HA ALA A 20 33.586 -9.480 -6.767 1.00 0.00 H new ATOM 0 HB1 ALA A 20 34.570 -11.152 -8.322 1.00 0.00 H new ATOM 0 HB2 ALA A 20 32.848 -10.884 -8.687 1.00 0.00 H new ATOM 0 HB3 ALA A 20 34.101 -10.138 -9.708 1.00 0.00 H new ATOM 312 N ALA A 21 35.596 -8.025 -8.948 1.00 0.00 N ATOM 313 CA ALA A 21 36.933 -7.380 -9.089 1.00 0.00 C ATOM 314 C ALA A 21 37.167 -6.426 -7.918 1.00 0.00 C ATOM 315 O ALA A 21 38.146 -6.519 -7.205 1.00 0.00 O ATOM 316 CB ALA A 21 36.954 -6.588 -10.400 1.00 0.00 C ATOM 0 H ALA A 21 35.019 -8.001 -9.789 1.00 0.00 H new ATOM 0 HA ALA A 21 37.715 -8.139 -9.094 1.00 0.00 H new ATOM 0 HB1 ALA A 21 37.926 -6.109 -10.520 1.00 0.00 H new ATOM 0 HB2 ALA A 21 36.777 -7.264 -11.236 1.00 0.00 H new ATOM 0 HB3 ALA A 21 36.174 -5.827 -10.378 1.00 0.00 H new ATOM 322 N VAL A 22 36.268 -5.510 -7.729 1.00 0.00 N ATOM 323 CA VAL A 22 36.402 -4.526 -6.618 1.00 0.00 C ATOM 324 C VAL A 22 36.682 -5.265 -5.313 1.00 0.00 C ATOM 325 O VAL A 22 37.400 -4.785 -4.461 1.00 0.00 O ATOM 326 CB VAL A 22 35.103 -3.729 -6.484 1.00 0.00 C ATOM 327 CG1 VAL A 22 35.134 -2.920 -5.185 1.00 0.00 C ATOM 328 CG2 VAL A 22 34.966 -2.775 -7.673 1.00 0.00 C ATOM 0 H VAL A 22 35.433 -5.396 -8.303 1.00 0.00 H new ATOM 0 HA VAL A 22 37.226 -3.846 -6.833 1.00 0.00 H new ATOM 0 HB VAL A 22 34.256 -4.414 -6.467 1.00 0.00 H new ATOM 0 HG11 VAL A 22 34.209 -2.352 -5.088 1.00 0.00 H new ATOM 0 HG12 VAL A 22 35.234 -3.597 -4.337 1.00 0.00 H new ATOM 0 HG13 VAL A 22 35.981 -2.234 -5.204 1.00 0.00 H new ATOM 0 HG21 VAL A 22 34.041 -2.207 -7.579 1.00 0.00 H new ATOM 0 HG22 VAL A 22 35.813 -2.089 -7.689 1.00 0.00 H new ATOM 0 HG23 VAL A 22 34.946 -3.349 -8.600 1.00 0.00 H new ATOM 338 N ILE A 23 36.121 -6.429 -5.149 1.00 0.00 N ATOM 339 CA ILE A 23 36.361 -7.199 -3.899 1.00 0.00 C ATOM 340 C ILE A 23 37.799 -7.722 -3.911 1.00 0.00 C ATOM 341 O ILE A 23 38.468 -7.745 -2.899 1.00 0.00 O ATOM 342 CB ILE A 23 35.360 -8.363 -3.823 1.00 0.00 C ATOM 343 CG1 ILE A 23 34.050 -7.857 -3.210 1.00 0.00 C ATOM 344 CG2 ILE A 23 35.922 -9.493 -2.953 1.00 0.00 C ATOM 345 CD1 ILE A 23 32.872 -8.266 -4.097 1.00 0.00 C ATOM 0 H ILE A 23 35.507 -6.880 -5.827 1.00 0.00 H new ATOM 0 HA ILE A 23 36.222 -6.563 -3.025 1.00 0.00 H new ATOM 0 HB ILE A 23 35.182 -8.746 -4.828 1.00 0.00 H new ATOM 0 HG12 ILE A 23 33.923 -8.268 -2.209 1.00 0.00 H new ATOM 0 HG13 ILE A 23 34.081 -6.772 -3.107 1.00 0.00 H new ATOM 0 HG21 ILE A 23 35.202 -10.310 -2.908 1.00 0.00 H new ATOM 0 HG22 ILE A 23 36.855 -9.855 -3.385 1.00 0.00 H new ATOM 0 HG23 ILE A 23 36.109 -9.119 -1.946 1.00 0.00 H new ATOM 0 HD11 ILE A 23 31.943 -7.904 -3.657 1.00 0.00 H new ATOM 0 HD12 ILE A 23 32.996 -7.833 -5.090 1.00 0.00 H new ATOM 0 HD13 ILE A 23 32.837 -9.352 -4.177 1.00 0.00 H new ATOM 357 N PHE A 24 38.283 -8.128 -5.051 1.00 0.00 N ATOM 358 CA PHE A 24 39.681 -8.628 -5.124 1.00 0.00 C ATOM 359 C PHE A 24 40.611 -7.532 -4.612 1.00 0.00 C ATOM 360 O PHE A 24 41.544 -7.787 -3.878 1.00 0.00 O ATOM 361 CB PHE A 24 40.020 -8.965 -6.579 1.00 0.00 C ATOM 362 CG PHE A 24 40.898 -10.190 -6.623 1.00 0.00 C ATOM 363 CD1 PHE A 24 40.417 -11.413 -6.142 1.00 0.00 C ATOM 364 CD2 PHE A 24 42.193 -10.104 -7.146 1.00 0.00 C ATOM 365 CE1 PHE A 24 41.231 -12.550 -6.183 1.00 0.00 C ATOM 366 CE2 PHE A 24 43.008 -11.240 -7.187 1.00 0.00 C ATOM 367 CZ PHE A 24 42.528 -12.464 -6.706 1.00 0.00 C ATOM 0 H PHE A 24 37.771 -8.135 -5.933 1.00 0.00 H new ATOM 0 HA PHE A 24 39.799 -9.525 -4.516 1.00 0.00 H new ATOM 0 HB2 PHE A 24 39.105 -9.140 -7.145 1.00 0.00 H new ATOM 0 HB3 PHE A 24 40.529 -8.123 -7.049 1.00 0.00 H new ATOM 0 HD1 PHE A 24 39.417 -11.479 -5.739 1.00 0.00 H new ATOM 0 HD2 PHE A 24 42.563 -9.160 -7.518 1.00 0.00 H new ATOM 0 HE1 PHE A 24 40.860 -13.494 -5.812 1.00 0.00 H new ATOM 0 HE2 PHE A 24 44.008 -11.173 -7.590 1.00 0.00 H new ATOM 0 HZ PHE A 24 43.157 -13.341 -6.738 1.00 0.00 H new ATOM 377 N ILE A 25 40.348 -6.306 -4.975 1.00 0.00 N ATOM 378 CA ILE A 25 41.199 -5.188 -4.486 1.00 0.00 C ATOM 379 C ILE A 25 40.865 -4.948 -3.015 1.00 0.00 C ATOM 380 O ILE A 25 41.715 -4.599 -2.220 1.00 0.00 O ATOM 381 CB ILE A 25 40.905 -3.923 -5.295 1.00 0.00 C ATOM 382 CG1 ILE A 25 40.991 -4.244 -6.789 1.00 0.00 C ATOM 383 CG2 ILE A 25 41.932 -2.844 -4.948 1.00 0.00 C ATOM 384 CD1 ILE A 25 40.695 -2.982 -7.600 1.00 0.00 C ATOM 0 H ILE A 25 39.581 -6.032 -5.589 1.00 0.00 H new ATOM 0 HA ILE A 25 42.254 -5.437 -4.599 1.00 0.00 H new ATOM 0 HB ILE A 25 39.905 -3.563 -5.055 1.00 0.00 H new ATOM 0 HG12 ILE A 25 41.984 -4.622 -7.034 1.00 0.00 H new ATOM 0 HG13 ILE A 25 40.279 -5.029 -7.045 1.00 0.00 H new ATOM 0 HG21 ILE A 25 41.722 -1.943 -5.525 1.00 0.00 H new ATOM 0 HG22 ILE A 25 41.874 -2.615 -3.884 1.00 0.00 H new ATOM 0 HG23 ILE A 25 42.933 -3.203 -5.188 1.00 0.00 H new ATOM 0 HD11 ILE A 25 40.756 -3.211 -8.664 1.00 0.00 H new ATOM 0 HD12 ILE A 25 39.693 -2.624 -7.363 1.00 0.00 H new ATOM 0 HD13 ILE A 25 41.424 -2.211 -7.352 1.00 0.00 H new ATOM 396 N TYR A 26 39.630 -5.162 -2.644 1.00 0.00 N ATOM 397 CA TYR A 26 39.235 -4.981 -1.223 1.00 0.00 C ATOM 398 C TYR A 26 40.003 -6.009 -0.395 1.00 0.00 C ATOM 399 O TYR A 26 40.215 -5.851 0.791 1.00 0.00 O ATOM 400 CB TYR A 26 37.729 -5.218 -1.089 1.00 0.00 C ATOM 401 CG TYR A 26 37.317 -5.132 0.360 1.00 0.00 C ATOM 402 CD1 TYR A 26 37.471 -6.241 1.200 1.00 0.00 C ATOM 403 CD2 TYR A 26 36.768 -3.945 0.860 1.00 0.00 C ATOM 404 CE1 TYR A 26 37.076 -6.163 2.541 1.00 0.00 C ATOM 405 CE2 TYR A 26 36.375 -3.866 2.200 1.00 0.00 C ATOM 406 CZ TYR A 26 36.528 -4.975 3.041 1.00 0.00 C ATOM 407 OH TYR A 26 36.135 -4.899 4.362 1.00 0.00 O ATOM 0 H TYR A 26 38.878 -5.455 -3.268 1.00 0.00 H new ATOM 0 HA TYR A 26 39.463 -3.973 -0.876 1.00 0.00 H new ATOM 0 HB2 TYR A 26 37.183 -4.478 -1.675 1.00 0.00 H new ATOM 0 HB3 TYR A 26 37.470 -6.197 -1.491 1.00 0.00 H new ATOM 0 HD1 TYR A 26 37.894 -7.156 0.814 1.00 0.00 H new ATOM 0 HD2 TYR A 26 36.648 -3.090 0.211 1.00 0.00 H new ATOM 0 HE1 TYR A 26 37.194 -7.019 3.190 1.00 0.00 H new ATOM 0 HE2 TYR A 26 35.954 -2.950 2.586 1.00 0.00 H new ATOM 0 HH TYR A 26 36.079 -5.802 4.739 1.00 0.00 H new ATOM 417 N PHE A 27 40.434 -7.057 -1.040 1.00 0.00 N ATOM 418 CA PHE A 27 41.209 -8.117 -0.354 1.00 0.00 C ATOM 419 C PHE A 27 42.693 -7.767 -0.444 1.00 0.00 C ATOM 420 O PHE A 27 43.484 -8.092 0.419 1.00 0.00 O ATOM 421 CB PHE A 27 40.964 -9.440 -1.082 1.00 0.00 C ATOM 422 CG PHE A 27 40.723 -10.544 -0.078 1.00 0.00 C ATOM 423 CD1 PHE A 27 39.481 -10.655 0.558 1.00 0.00 C ATOM 424 CD2 PHE A 27 41.742 -11.459 0.215 1.00 0.00 C ATOM 425 CE1 PHE A 27 39.257 -11.680 1.486 1.00 0.00 C ATOM 426 CE2 PHE A 27 41.519 -12.484 1.142 1.00 0.00 C ATOM 427 CZ PHE A 27 40.276 -12.595 1.778 1.00 0.00 C ATOM 0 H PHE A 27 40.276 -7.223 -2.034 1.00 0.00 H new ATOM 0 HA PHE A 27 40.907 -8.201 0.690 1.00 0.00 H new ATOM 0 HB2 PHE A 27 40.104 -9.346 -1.745 1.00 0.00 H new ATOM 0 HB3 PHE A 27 41.823 -9.686 -1.706 1.00 0.00 H new ATOM 0 HD1 PHE A 27 38.695 -9.950 0.333 1.00 0.00 H new ATOM 0 HD2 PHE A 27 42.701 -11.374 -0.275 1.00 0.00 H new ATOM 0 HE1 PHE A 27 38.298 -11.765 1.976 1.00 0.00 H new ATOM 0 HE2 PHE A 27 42.305 -13.189 1.367 1.00 0.00 H new ATOM 0 HZ PHE A 27 40.104 -13.386 2.493 1.00 0.00 H new ATOM 437 N ALA A 28 43.066 -7.122 -1.512 1.00 0.00 N ATOM 438 CA ALA A 28 44.492 -6.750 -1.725 1.00 0.00 C ATOM 439 C ALA A 28 44.831 -5.418 -1.038 1.00 0.00 C ATOM 440 O ALA A 28 45.553 -5.379 -0.061 1.00 0.00 O ATOM 441 CB ALA A 28 44.739 -6.611 -3.230 1.00 0.00 C ATOM 0 H ALA A 28 42.434 -6.832 -2.258 1.00 0.00 H new ATOM 0 HA ALA A 28 45.124 -7.527 -1.294 1.00 0.00 H new ATOM 0 HB1 ALA A 28 45.780 -6.338 -3.404 1.00 0.00 H new ATOM 0 HB2 ALA A 28 44.525 -7.559 -3.723 1.00 0.00 H new ATOM 0 HB3 ALA A 28 44.088 -5.836 -3.635 1.00 0.00 H new ATOM 447 N ALA A 29 44.350 -4.325 -1.567 1.00 0.00 N ATOM 448 CA ALA A 29 44.677 -2.987 -0.981 1.00 0.00 C ATOM 449 C ALA A 29 43.838 -2.692 0.263 1.00 0.00 C ATOM 450 O ALA A 29 44.354 -2.311 1.295 1.00 0.00 O ATOM 451 CB ALA A 29 44.383 -1.911 -2.021 1.00 0.00 C ATOM 0 H ALA A 29 43.741 -4.299 -2.385 1.00 0.00 H new ATOM 0 HA ALA A 29 45.729 -2.992 -0.696 1.00 0.00 H new ATOM 0 HB1 ALA A 29 44.617 -0.931 -1.606 1.00 0.00 H new ATOM 0 HB2 ALA A 29 44.993 -2.085 -2.907 1.00 0.00 H new ATOM 0 HB3 ALA A 29 43.328 -1.947 -2.294 1.00 0.00 H new ATOM 457 N LEU A 30 42.550 -2.829 0.161 1.00 0.00 N ATOM 458 CA LEU A 30 41.657 -2.521 1.321 1.00 0.00 C ATOM 459 C LEU A 30 41.668 -3.662 2.347 1.00 0.00 C ATOM 460 O LEU A 30 40.732 -3.831 3.102 1.00 0.00 O ATOM 461 CB LEU A 30 40.228 -2.314 0.809 1.00 0.00 C ATOM 462 CG LEU A 30 39.730 -0.928 1.224 1.00 0.00 C ATOM 463 CD1 LEU A 30 39.500 -0.072 -0.023 1.00 0.00 C ATOM 464 CD2 LEU A 30 38.415 -1.071 1.994 1.00 0.00 C ATOM 0 H LEU A 30 42.068 -3.143 -0.681 1.00 0.00 H new ATOM 0 HA LEU A 30 42.022 -1.618 1.810 1.00 0.00 H new ATOM 0 HB2 LEU A 30 40.202 -2.411 -0.276 1.00 0.00 H new ATOM 0 HB3 LEU A 30 39.571 -3.084 1.213 1.00 0.00 H new ATOM 0 HG LEU A 30 40.475 -0.449 1.859 1.00 0.00 H new ATOM 0 HD11 LEU A 30 39.145 0.915 0.274 1.00 0.00 H new ATOM 0 HD12 LEU A 30 40.436 0.029 -0.573 1.00 0.00 H new ATOM 0 HD13 LEU A 30 38.755 -0.549 -0.660 1.00 0.00 H new ATOM 0 HD21 LEU A 30 38.058 -0.085 2.291 1.00 0.00 H new ATOM 0 HD22 LEU A 30 37.671 -1.550 1.357 1.00 0.00 H new ATOM 0 HD23 LEU A 30 38.578 -1.680 2.883 1.00 0.00 H new ATOM 476 N SER A 31 42.710 -4.443 2.386 1.00 0.00 N ATOM 477 CA SER A 31 42.765 -5.566 3.365 1.00 0.00 C ATOM 478 C SER A 31 42.815 -5.024 4.803 1.00 0.00 C ATOM 479 O SER A 31 42.075 -5.467 5.657 1.00 0.00 O ATOM 480 CB SER A 31 44.010 -6.415 3.089 1.00 0.00 C ATOM 481 OG SER A 31 44.949 -6.245 4.143 1.00 0.00 O ATOM 0 H SER A 31 43.527 -4.353 1.782 1.00 0.00 H new ATOM 0 HA SER A 31 41.869 -6.177 3.256 1.00 0.00 H new ATOM 0 HB2 SER A 31 43.733 -7.466 3.001 1.00 0.00 H new ATOM 0 HB3 SER A 31 44.458 -6.123 2.139 1.00 0.00 H new ATOM 0 HG SER A 31 45.743 -6.790 3.965 1.00 0.00 H new ATOM 487 N PRO A 32 43.708 -4.099 5.023 1.00 0.00 N ATOM 488 CA PRO A 32 43.987 -3.418 6.333 1.00 0.00 C ATOM 489 C PRO A 32 43.145 -2.145 6.497 1.00 0.00 C ATOM 490 O PRO A 32 42.941 -1.667 7.596 1.00 0.00 O ATOM 491 CB PRO A 32 45.467 -3.061 6.276 1.00 0.00 C ATOM 492 CG PRO A 32 45.834 -2.971 4.804 1.00 0.00 C ATOM 493 CD PRO A 32 44.648 -3.526 4.009 1.00 0.00 C ATOM 0 HA PRO A 32 43.737 -4.060 7.177 1.00 0.00 H new ATOM 0 HB2 PRO A 32 45.657 -2.114 6.782 1.00 0.00 H new ATOM 0 HB3 PRO A 32 46.068 -3.818 6.780 1.00 0.00 H new ATOM 0 HG2 PRO A 32 46.038 -1.939 4.520 1.00 0.00 H new ATOM 0 HG3 PRO A 32 46.738 -3.543 4.597 1.00 0.00 H new ATOM 0 HD2 PRO A 32 44.165 -2.740 3.428 1.00 0.00 H new ATOM 0 HD3 PRO A 32 44.974 -4.290 3.303 1.00 0.00 H new ATOM 501 N ALA A 33 42.668 -1.582 5.422 1.00 0.00 N ATOM 502 CA ALA A 33 41.858 -0.332 5.531 1.00 0.00 C ATOM 503 C ALA A 33 40.589 -0.592 6.351 1.00 0.00 C ATOM 504 O ALA A 33 40.055 0.298 6.983 1.00 0.00 O ATOM 505 CB ALA A 33 41.472 0.145 4.129 1.00 0.00 C ATOM 0 H ALA A 33 42.803 -1.931 4.473 1.00 0.00 H new ATOM 0 HA ALA A 33 42.450 0.434 6.032 1.00 0.00 H new ATOM 0 HB1 ALA A 33 40.881 1.057 4.205 1.00 0.00 H new ATOM 0 HB2 ALA A 33 42.374 0.345 3.551 1.00 0.00 H new ATOM 0 HB3 ALA A 33 40.886 -0.627 3.631 1.00 0.00 H new ATOM 511 N ILE A 34 40.096 -1.797 6.336 1.00 0.00 N ATOM 512 CA ILE A 34 38.852 -2.113 7.105 1.00 0.00 C ATOM 513 C ILE A 34 38.892 -1.464 8.494 1.00 0.00 C ATOM 514 O ILE A 34 38.072 -0.630 8.821 1.00 0.00 O ATOM 515 CB ILE A 34 38.707 -3.632 7.270 1.00 0.00 C ATOM 516 CG1 ILE A 34 40.080 -4.301 7.179 1.00 0.00 C ATOM 517 CG2 ILE A 34 37.802 -4.182 6.166 1.00 0.00 C ATOM 518 CD1 ILE A 34 40.151 -5.465 8.170 1.00 0.00 C ATOM 0 H ILE A 34 40.499 -2.582 5.824 1.00 0.00 H new ATOM 0 HA ILE A 34 38.002 -1.717 6.549 1.00 0.00 H new ATOM 0 HB ILE A 34 38.268 -3.844 8.245 1.00 0.00 H new ATOM 0 HG12 ILE A 34 40.253 -4.662 6.165 1.00 0.00 H new ATOM 0 HG13 ILE A 34 40.864 -3.576 7.397 1.00 0.00 H new ATOM 0 HG21 ILE A 34 37.699 -5.261 6.283 1.00 0.00 H new ATOM 0 HG22 ILE A 34 36.820 -3.714 6.234 1.00 0.00 H new ATOM 0 HG23 ILE A 34 38.241 -3.963 5.193 1.00 0.00 H new ATOM 0 HD11 ILE A 34 41.130 -5.940 8.104 1.00 0.00 H new ATOM 0 HD12 ILE A 34 39.997 -5.091 9.182 1.00 0.00 H new ATOM 0 HD13 ILE A 34 39.377 -6.194 7.931 1.00 0.00 H new ATOM 530 N THR A 35 39.819 -1.861 9.323 1.00 0.00 N ATOM 531 CA THR A 35 39.885 -1.290 10.703 1.00 0.00 C ATOM 532 C THR A 35 40.434 0.140 10.687 1.00 0.00 C ATOM 533 O THR A 35 40.128 0.934 11.555 1.00 0.00 O ATOM 534 CB THR A 35 40.792 -2.168 11.570 1.00 0.00 C ATOM 535 OG1 THR A 35 40.810 -1.659 12.896 1.00 0.00 O ATOM 536 CG2 THR A 35 42.212 -2.166 11.000 1.00 0.00 C ATOM 0 H THR A 35 40.534 -2.555 9.107 1.00 0.00 H new ATOM 0 HA THR A 35 38.875 -1.266 11.112 1.00 0.00 H new ATOM 0 HB THR A 35 40.411 -3.189 11.576 1.00 0.00 H new ATOM 0 HG1 THR A 35 41.389 -2.220 13.454 1.00 0.00 H new ATOM 0 HG21 THR A 35 42.854 -2.792 11.620 1.00 0.00 H new ATOM 0 HG22 THR A 35 42.196 -2.558 9.983 1.00 0.00 H new ATOM 0 HG23 THR A 35 42.599 -1.147 10.990 1.00 0.00 H new ATOM 544 N PHE A 36 41.250 0.480 9.731 1.00 0.00 N ATOM 545 CA PHE A 36 41.813 1.861 9.704 1.00 0.00 C ATOM 546 C PHE A 36 40.754 2.853 9.217 1.00 0.00 C ATOM 547 O PHE A 36 40.210 2.719 8.139 1.00 0.00 O ATOM 548 CB PHE A 36 43.026 1.906 8.773 1.00 0.00 C ATOM 549 CG PHE A 36 44.243 2.327 9.564 1.00 0.00 C ATOM 550 CD1 PHE A 36 44.267 3.576 10.194 1.00 0.00 C ATOM 551 CD2 PHE A 36 45.344 1.468 9.669 1.00 0.00 C ATOM 552 CE1 PHE A 36 45.392 3.968 10.930 1.00 0.00 C ATOM 553 CE2 PHE A 36 46.469 1.860 10.404 1.00 0.00 C ATOM 554 CZ PHE A 36 46.493 3.110 11.035 1.00 0.00 C ATOM 0 H PHE A 36 41.551 -0.131 8.972 1.00 0.00 H new ATOM 0 HA PHE A 36 42.120 2.137 10.713 1.00 0.00 H new ATOM 0 HB2 PHE A 36 43.191 0.927 8.323 1.00 0.00 H new ATOM 0 HB3 PHE A 36 42.848 2.606 7.957 1.00 0.00 H new ATOM 0 HD1 PHE A 36 43.418 4.238 10.113 1.00 0.00 H new ATOM 0 HD2 PHE A 36 45.325 0.504 9.183 1.00 0.00 H new ATOM 0 HE1 PHE A 36 45.410 4.932 11.416 1.00 0.00 H new ATOM 0 HE2 PHE A 36 47.319 1.198 10.484 1.00 0.00 H new ATOM 0 HZ PHE A 36 47.361 3.412 11.603 1.00 0.00 H new ATOM 564 N GLY A 37 40.461 3.853 10.007 1.00 0.00 N ATOM 565 CA GLY A 37 39.442 4.860 9.594 1.00 0.00 C ATOM 566 C GLY A 37 38.043 4.366 9.968 1.00 0.00 C ATOM 567 O GLY A 37 37.657 3.261 9.642 1.00 0.00 O ATOM 0 H GLY A 37 40.884 4.015 10.921 1.00 0.00 H new ATOM 0 HA2 GLY A 37 39.643 5.814 10.081 1.00 0.00 H new ATOM 0 HA3 GLY A 37 39.502 5.031 8.519 1.00 0.00 H new ATOM 571 N GLY A 38 37.276 5.178 10.647 1.00 0.00 N ATOM 572 CA GLY A 38 35.901 4.753 11.036 1.00 0.00 C ATOM 573 C GLY A 38 35.302 5.761 12.021 1.00 0.00 C ATOM 574 O GLY A 38 34.358 6.460 11.710 1.00 0.00 O ATOM 0 H GLY A 38 37.543 6.115 10.948 1.00 0.00 H new ATOM 0 HA2 GLY A 38 35.270 4.678 10.150 1.00 0.00 H new ATOM 0 HA3 GLY A 38 35.932 3.762 11.490 1.00 0.00 H new ATOM 578 N LEU A 39 35.836 5.837 13.209 1.00 0.00 N ATOM 579 CA LEU A 39 35.290 6.795 14.213 1.00 0.00 C ATOM 580 C LEU A 39 35.695 8.221 13.835 1.00 0.00 C ATOM 581 O LEU A 39 36.764 8.685 14.178 1.00 0.00 O ATOM 582 CB LEU A 39 35.848 6.456 15.597 1.00 0.00 C ATOM 583 CG LEU A 39 34.945 5.423 16.273 1.00 0.00 C ATOM 584 CD1 LEU A 39 35.712 4.728 17.399 1.00 0.00 C ATOM 585 CD2 LEU A 39 33.716 6.127 16.854 1.00 0.00 C ATOM 0 H LEU A 39 36.627 5.277 13.528 1.00 0.00 H new ATOM 0 HA LEU A 39 34.203 6.721 14.230 1.00 0.00 H new ATOM 0 HB2 LEU A 39 36.861 6.065 15.506 1.00 0.00 H new ATOM 0 HB3 LEU A 39 35.908 7.357 16.207 1.00 0.00 H new ATOM 0 HG LEU A 39 34.630 4.681 15.539 1.00 0.00 H new ATOM 0 HD11 LEU A 39 35.066 3.993 17.879 1.00 0.00 H new ATOM 0 HD12 LEU A 39 36.589 4.228 16.987 1.00 0.00 H new ATOM 0 HD13 LEU A 39 36.028 5.468 18.134 1.00 0.00 H new ATOM 0 HD21 LEU A 39 33.070 5.393 17.336 1.00 0.00 H new ATOM 0 HD22 LEU A 39 34.034 6.868 17.587 1.00 0.00 H new ATOM 0 HD23 LEU A 39 33.167 6.622 16.053 1.00 0.00 H new ATOM 597 N LEU A 40 34.848 8.920 13.130 1.00 0.00 N ATOM 598 CA LEU A 40 35.184 10.316 12.733 1.00 0.00 C ATOM 599 C LEU A 40 34.383 11.299 13.589 1.00 0.00 C ATOM 600 O LEU A 40 34.323 12.479 13.303 1.00 0.00 O ATOM 601 CB LEU A 40 34.837 10.526 11.257 1.00 0.00 C ATOM 602 CG LEU A 40 33.345 10.269 11.040 1.00 0.00 C ATOM 603 CD1 LEU A 40 32.654 11.578 10.657 1.00 0.00 C ATOM 604 CD2 LEU A 40 33.162 9.251 9.913 1.00 0.00 C ATOM 0 H LEU A 40 33.939 8.585 12.812 1.00 0.00 H new ATOM 0 HA LEU A 40 36.250 10.488 12.884 1.00 0.00 H new ATOM 0 HB2 LEU A 40 35.089 11.542 10.955 1.00 0.00 H new ATOM 0 HB3 LEU A 40 35.427 9.853 10.635 1.00 0.00 H new ATOM 0 HG LEU A 40 32.906 9.879 11.958 1.00 0.00 H new ATOM 0 HD11 LEU A 40 31.590 11.396 10.502 1.00 0.00 H new ATOM 0 HD12 LEU A 40 32.785 12.306 11.457 1.00 0.00 H new ATOM 0 HD13 LEU A 40 33.093 11.966 9.738 1.00 0.00 H new ATOM 0 HD21 LEU A 40 32.099 9.067 9.758 1.00 0.00 H new ATOM 0 HD22 LEU A 40 33.601 9.642 8.995 1.00 0.00 H new ATOM 0 HD23 LEU A 40 33.656 8.317 10.182 1.00 0.00 H new ATOM 616 N GLY A 41 33.764 10.825 14.637 1.00 0.00 N ATOM 617 CA GLY A 41 32.968 11.737 15.506 1.00 0.00 C ATOM 618 C GLY A 41 33.059 11.275 16.959 1.00 0.00 C ATOM 619 O GLY A 41 32.088 10.844 17.549 1.00 0.00 O ATOM 0 H GLY A 41 33.775 9.847 14.928 1.00 0.00 H new ATOM 0 HA2 GLY A 41 33.340 12.758 15.415 1.00 0.00 H new ATOM 0 HA3 GLY A 41 31.927 11.747 15.182 1.00 0.00 H new ATOM 623 N GLU A 42 34.219 11.367 17.542 1.00 0.00 N ATOM 624 CA GLU A 42 34.379 10.940 18.960 1.00 0.00 C ATOM 625 C GLU A 42 33.343 11.660 19.824 1.00 0.00 C ATOM 626 O GLU A 42 32.956 11.185 20.873 1.00 0.00 O ATOM 627 CB GLU A 42 35.785 11.303 19.444 1.00 0.00 C ATOM 628 CG GLU A 42 36.187 12.662 18.865 1.00 0.00 C ATOM 629 CD GLU A 42 37.374 12.483 17.917 1.00 0.00 C ATOM 630 OE1 GLU A 42 37.163 11.985 16.823 1.00 0.00 O ATOM 631 OE2 GLU A 42 38.474 12.846 18.300 1.00 0.00 O ATOM 0 H GLU A 42 35.066 11.720 17.098 1.00 0.00 H new ATOM 0 HA GLU A 42 34.234 9.862 19.037 1.00 0.00 H new ATOM 0 HB2 GLU A 42 35.809 11.338 20.533 1.00 0.00 H new ATOM 0 HB3 GLU A 42 36.497 10.538 19.134 1.00 0.00 H new ATOM 0 HG2 GLU A 42 35.346 13.105 18.332 1.00 0.00 H new ATOM 0 HG3 GLU A 42 36.451 13.348 19.670 1.00 0.00 H new ATOM 638 N LYS A 43 32.893 12.807 19.391 1.00 0.00 N ATOM 639 CA LYS A 43 31.885 13.562 20.186 1.00 0.00 C ATOM 640 C LYS A 43 32.317 13.598 21.653 1.00 0.00 C ATOM 641 O LYS A 43 31.708 12.900 22.447 1.00 0.00 O ATOM 642 CB LYS A 43 30.521 12.877 20.073 1.00 0.00 C ATOM 643 CG LYS A 43 29.501 13.641 20.919 1.00 0.00 C ATOM 644 CD LYS A 43 28.086 13.195 20.546 1.00 0.00 C ATOM 645 CE LYS A 43 27.245 13.052 21.816 1.00 0.00 C ATOM 646 NZ LYS A 43 26.440 11.799 21.740 1.00 0.00 N ATOM 647 OXT LYS A 43 33.248 14.324 21.958 1.00 0.00 O ATOM 0 H LYS A 43 33.181 13.253 18.520 1.00 0.00 H new ATOM 0 HA LYS A 43 31.811 14.579 19.802 1.00 0.00 H new ATOM 0 HB2 LYS A 43 30.200 12.850 19.032 1.00 0.00 H new ATOM 0 HB3 LYS A 43 30.591 11.843 20.412 1.00 0.00 H new ATOM 0 HG2 LYS A 43 29.683 13.459 21.978 1.00 0.00 H new ATOM 0 HG3 LYS A 43 29.610 14.713 20.757 1.00 0.00 H new ATOM 0 HD2 LYS A 43 27.629 13.922 19.874 1.00 0.00 H new ATOM 0 HD3 LYS A 43 28.121 12.246 20.012 1.00 0.00 H new ATOM 0 HE2 LYS A 43 27.892 13.029 22.693 1.00 0.00 H new ATOM 0 HE3 LYS A 43 26.587 13.914 21.928 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 25.868 11.701 22.603 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 25.813 11.839 20.911 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 27.077 10.982 21.652 1.00 0.00 H new TER 661 LYS A 43