USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 371 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ARG N :NH3+ -162:sc= -0.0388 (180deg=-0.447) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 171:sc= -0.688 USER MOD Single : A 21 CYS SG : rot 70:sc= 0.159 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot 86:sc= 1.23 USER MOD Single : A 39 HIS : no HD1:sc= -0.46 X(o=-0.46,f=-0.058) USER MOD Single : A 41 GLN : amide:sc= 0 X(o=0,f=-0.036) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 HIS : no HD1:sc= 0.134 K(o=0.13,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 35.733 11.253 -8.086 1.00 0.00 N ATOM 2 CA ARG A 1 35.617 10.061 -8.973 1.00 0.00 C ATOM 3 C ARG A 1 34.145 9.796 -9.273 1.00 0.00 C ATOM 4 O ARG A 1 33.696 9.958 -10.408 1.00 0.00 O ATOM 5 CB ARG A 1 36.238 8.848 -8.276 1.00 0.00 C ATOM 6 CG ARG A 1 37.726 9.105 -8.032 1.00 0.00 C ATOM 7 CD ARG A 1 38.368 7.858 -7.422 1.00 0.00 C ATOM 8 NE ARG A 1 39.739 8.151 -6.994 1.00 0.00 N ATOM 9 CZ ARG A 1 40.497 7.292 -6.295 1.00 0.00 C ATOM 10 NH1 ARG A 1 40.063 6.106 -5.940 1.00 0.00 N ATOM 11 NH2 ARG A 1 41.705 7.648 -5.958 1.00 0.00 N ATOM 0 H1 ARG A 1 36.705 11.620 -8.123 1.00 0.00 H new ATOM 0 H2 ARG A 1 35.072 11.990 -8.406 1.00 0.00 H new ATOM 0 H3 ARG A 1 35.502 10.982 -7.109 1.00 0.00 H new ATOM 0 HA ARG A 1 36.145 10.243 -9.909 1.00 0.00 H new ATOM 0 HB2 ARG A 1 35.731 8.660 -7.330 1.00 0.00 H new ATOM 0 HB3 ARG A 1 36.108 7.957 -8.890 1.00 0.00 H new ATOM 0 HG2 ARG A 1 38.220 9.359 -8.970 1.00 0.00 H new ATOM 0 HG3 ARG A 1 37.854 9.956 -7.363 1.00 0.00 H new ATOM 0 HD2 ARG A 1 37.779 7.516 -6.571 1.00 0.00 H new ATOM 0 HD3 ARG A 1 38.373 7.049 -8.152 1.00 0.00 H new ATOM 0 HE ARG A 1 40.138 9.057 -7.241 1.00 0.00 H new ATOM 0 HH11 ARG A 1 39.121 5.810 -6.195 1.00 0.00 H new ATOM 0 HH12 ARG A 1 40.668 5.480 -5.409 1.00 0.00 H new ATOM 0 HH21 ARG A 1 42.059 8.566 -6.226 1.00 0.00 H new ATOM 0 HH22 ARG A 1 42.296 7.008 -5.427 1.00 0.00 H new ATOM 25 N SER A 2 33.399 9.390 -8.251 1.00 0.00 N ATOM 26 CA SER A 2 31.974 9.115 -8.418 1.00 0.00 C ATOM 27 C SER A 2 31.209 10.336 -8.936 1.00 0.00 C ATOM 28 O SER A 2 30.192 10.192 -9.614 1.00 0.00 O ATOM 29 CB SER A 2 31.375 8.676 -7.081 1.00 0.00 C ATOM 30 OG SER A 2 31.389 9.774 -6.180 1.00 0.00 O ATOM 0 H SER A 2 33.752 9.245 -7.305 1.00 0.00 H new ATOM 0 HA SER A 2 31.878 8.320 -9.158 1.00 0.00 H new ATOM 0 HB2 SER A 2 30.354 8.321 -7.225 1.00 0.00 H new ATOM 0 HB3 SER A 2 31.946 7.844 -6.669 1.00 0.00 H new ATOM 0 HG SER A 2 31.004 9.498 -5.322 1.00 0.00 H new ATOM 36 N LEU A 3 31.696 11.535 -8.621 1.00 0.00 N ATOM 37 CA LEU A 3 31.027 12.762 -9.044 1.00 0.00 C ATOM 38 C LEU A 3 30.962 12.867 -10.567 1.00 0.00 C ATOM 39 O LEU A 3 29.985 13.374 -11.117 1.00 0.00 O ATOM 40 CB LEU A 3 31.768 13.979 -8.482 1.00 0.00 C ATOM 41 CG LEU A 3 31.838 13.893 -6.955 1.00 0.00 C ATOM 42 CD1 LEU A 3 32.666 15.062 -6.417 1.00 0.00 C ATOM 43 CD2 LEU A 3 30.427 13.967 -6.366 1.00 0.00 C ATOM 0 H LEU A 3 32.547 11.682 -8.077 1.00 0.00 H new ATOM 0 HA LEU A 3 30.008 12.736 -8.659 1.00 0.00 H new ATOM 0 HB2 LEU A 3 32.774 14.026 -8.898 1.00 0.00 H new ATOM 0 HB3 LEU A 3 31.257 14.895 -8.779 1.00 0.00 H new ATOM 0 HG LEU A 3 32.302 12.948 -6.671 1.00 0.00 H new ATOM 0 HD11 LEU A 3 32.717 15.002 -5.330 1.00 0.00 H new ATOM 0 HD12 LEU A 3 33.673 15.015 -6.830 1.00 0.00 H new ATOM 0 HD13 LEU A 3 32.198 16.003 -6.707 1.00 0.00 H new ATOM 0 HD21 LEU A 3 30.483 13.905 -5.279 1.00 0.00 H new ATOM 0 HD22 LEU A 3 29.962 14.910 -6.653 1.00 0.00 H new ATOM 0 HD23 LEU A 3 29.830 13.138 -6.746 1.00 0.00 H new ATOM 55 N LEU A 4 32.002 12.389 -11.246 1.00 0.00 N ATOM 56 CA LEU A 4 32.063 12.493 -12.700 1.00 0.00 C ATOM 57 C LEU A 4 30.869 11.795 -13.343 1.00 0.00 C ATOM 58 O LEU A 4 30.299 12.290 -14.316 1.00 0.00 O ATOM 59 CB LEU A 4 33.361 11.864 -13.215 1.00 0.00 C ATOM 60 CG LEU A 4 34.568 12.550 -12.570 1.00 0.00 C ATOM 61 CD1 LEU A 4 35.851 11.846 -13.016 1.00 0.00 C ATOM 62 CD2 LEU A 4 34.624 14.017 -13.006 1.00 0.00 C ATOM 0 H LEU A 4 32.806 11.930 -10.817 1.00 0.00 H new ATOM 0 HA LEU A 4 32.037 13.549 -12.968 1.00 0.00 H new ATOM 0 HB2 LEU A 4 33.374 10.798 -12.987 1.00 0.00 H new ATOM 0 HB3 LEU A 4 33.415 11.959 -14.300 1.00 0.00 H new ATOM 0 HG LEU A 4 34.474 12.496 -11.485 1.00 0.00 H new ATOM 0 HD11 LEU A 4 36.712 12.333 -12.558 1.00 0.00 H new ATOM 0 HD12 LEU A 4 35.819 10.801 -12.708 1.00 0.00 H new ATOM 0 HD13 LEU A 4 35.938 11.901 -14.101 1.00 0.00 H new ATOM 0 HD21 LEU A 4 35.485 14.501 -12.544 1.00 0.00 H new ATOM 0 HD22 LEU A 4 34.716 14.071 -14.091 1.00 0.00 H new ATOM 0 HD23 LEU A 4 33.711 14.525 -12.694 1.00 0.00 H new ATOM 74 N GLU A 5 30.494 10.644 -12.795 1.00 0.00 N ATOM 75 CA GLU A 5 29.351 9.899 -13.315 1.00 0.00 C ATOM 76 C GLU A 5 28.044 10.651 -13.069 1.00 0.00 C ATOM 77 O GLU A 5 27.140 10.623 -13.904 1.00 0.00 O ATOM 78 CB GLU A 5 29.278 8.516 -12.663 1.00 0.00 C ATOM 79 CG GLU A 5 30.469 7.664 -13.119 1.00 0.00 C ATOM 80 CD GLU A 5 31.764 8.094 -12.427 1.00 0.00 C ATOM 81 OE1 GLU A 5 31.694 8.727 -11.385 1.00 0.00 O ATOM 82 OE2 GLU A 5 32.818 7.778 -12.955 1.00 0.00 O ATOM 0 H GLU A 5 30.959 10.209 -11.998 1.00 0.00 H new ATOM 0 HA GLU A 5 29.488 9.786 -14.390 1.00 0.00 H new ATOM 0 HB2 GLU A 5 29.284 8.615 -11.577 1.00 0.00 H new ATOM 0 HB3 GLU A 5 28.343 8.025 -12.933 1.00 0.00 H new ATOM 0 HG2 GLU A 5 30.271 6.614 -12.902 1.00 0.00 H new ATOM 0 HG3 GLU A 5 30.587 7.750 -14.199 1.00 0.00 H new ATOM 89 N GLY A 6 27.948 11.322 -11.925 1.00 0.00 N ATOM 90 CA GLY A 6 26.743 12.074 -11.591 1.00 0.00 C ATOM 91 C GLY A 6 25.600 11.144 -11.191 1.00 0.00 C ATOM 92 O GLY A 6 24.439 11.403 -11.511 1.00 0.00 O ATOM 0 H GLY A 6 28.683 11.361 -11.219 1.00 0.00 H new ATOM 0 HA2 GLY A 6 26.957 12.763 -10.774 1.00 0.00 H new ATOM 0 HA3 GLY A 6 26.440 12.678 -12.446 1.00 0.00 H new ATOM 96 N GLU A 7 25.932 10.062 -10.490 1.00 0.00 N ATOM 97 CA GLU A 7 24.926 9.093 -10.060 1.00 0.00 C ATOM 98 C GLU A 7 24.773 9.118 -8.542 1.00 0.00 C ATOM 99 O GLU A 7 25.696 9.498 -7.822 1.00 0.00 O ATOM 100 CB GLU A 7 25.335 7.689 -10.507 1.00 0.00 C ATOM 101 CG GLU A 7 25.414 7.642 -12.039 1.00 0.00 C ATOM 102 CD GLU A 7 25.737 6.234 -12.549 1.00 0.00 C ATOM 103 OE1 GLU A 7 26.084 5.374 -11.753 1.00 0.00 O ATOM 104 OE2 GLU A 7 25.630 6.034 -13.748 1.00 0.00 O ATOM 0 H GLU A 7 26.886 9.835 -10.209 1.00 0.00 H new ATOM 0 HA GLU A 7 23.972 9.359 -10.515 1.00 0.00 H new ATOM 0 HB2 GLU A 7 26.300 7.425 -10.074 1.00 0.00 H new ATOM 0 HB3 GLU A 7 24.613 6.956 -10.147 1.00 0.00 H new ATOM 0 HG2 GLU A 7 24.466 7.973 -12.462 1.00 0.00 H new ATOM 0 HG3 GLU A 7 26.178 8.338 -12.385 1.00 0.00 H new ATOM 111 N ILE A 8 23.602 8.710 -8.064 1.00 0.00 N ATOM 112 CA ILE A 8 23.328 8.680 -6.629 1.00 0.00 C ATOM 113 C ILE A 8 23.220 7.235 -6.137 1.00 0.00 C ATOM 114 O ILE A 8 23.002 6.329 -6.943 1.00 0.00 O ATOM 115 CB ILE A 8 22.024 9.425 -6.331 1.00 0.00 C ATOM 116 CG1 ILE A 8 20.874 8.788 -7.116 1.00 0.00 C ATOM 117 CG2 ILE A 8 22.168 10.891 -6.743 1.00 0.00 C ATOM 118 CD1 ILE A 8 19.548 9.414 -6.682 1.00 0.00 C ATOM 0 H ILE A 8 22.827 8.395 -8.648 1.00 0.00 H new ATOM 0 HA ILE A 8 24.151 9.169 -6.107 1.00 0.00 H new ATOM 0 HB ILE A 8 21.811 9.364 -5.264 1.00 0.00 H new ATOM 0 HG12 ILE A 8 21.025 8.936 -8.185 1.00 0.00 H new ATOM 0 HG13 ILE A 8 20.854 7.712 -6.942 1.00 0.00 H new ATOM 0 HG21 ILE A 8 21.240 11.421 -6.531 1.00 0.00 H new ATOM 0 HG22 ILE A 8 22.983 11.348 -6.182 1.00 0.00 H new ATOM 0 HG23 ILE A 8 22.384 10.950 -7.810 1.00 0.00 H new ATOM 0 HD11 ILE A 8 18.731 8.959 -7.242 1.00 0.00 H new ATOM 0 HD12 ILE A 8 19.397 9.244 -5.616 1.00 0.00 H new ATOM 0 HD13 ILE A 8 19.570 10.486 -6.878 1.00 0.00 H new ATOM 130 N PRO A 9 23.363 6.990 -4.850 1.00 0.00 N ATOM 131 CA PRO A 9 23.266 5.607 -4.304 1.00 0.00 C ATOM 132 C PRO A 9 21.821 5.196 -4.030 1.00 0.00 C ATOM 133 O PRO A 9 21.358 5.235 -2.889 1.00 0.00 O ATOM 134 CB PRO A 9 24.074 5.679 -3.009 1.00 0.00 C ATOM 135 CG PRO A 9 23.930 7.087 -2.535 1.00 0.00 C ATOM 136 CD PRO A 9 23.635 7.954 -3.762 1.00 0.00 C ATOM 0 HA PRO A 9 23.639 4.859 -5.004 1.00 0.00 H new ATOM 0 HB2 PRO A 9 23.695 4.974 -2.269 1.00 0.00 H new ATOM 0 HB3 PRO A 9 25.120 5.427 -3.183 1.00 0.00 H new ATOM 0 HG2 PRO A 9 23.124 7.166 -1.806 1.00 0.00 H new ATOM 0 HG3 PRO A 9 24.842 7.420 -2.039 1.00 0.00 H new ATOM 0 HD2 PRO A 9 22.779 8.606 -3.589 1.00 0.00 H new ATOM 0 HD3 PRO A 9 24.481 8.596 -4.005 1.00 0.00 H new ATOM 144 N PHE A 10 21.114 4.802 -5.085 1.00 0.00 N ATOM 145 CA PHE A 10 19.722 4.377 -4.950 1.00 0.00 C ATOM 146 C PHE A 10 19.537 3.323 -3.852 1.00 0.00 C ATOM 147 O PHE A 10 18.651 3.479 -3.012 1.00 0.00 O ATOM 148 CB PHE A 10 19.191 3.851 -6.289 1.00 0.00 C ATOM 149 CG PHE A 10 17.756 4.236 -6.561 1.00 0.00 C ATOM 150 CD1 PHE A 10 17.458 5.494 -7.102 1.00 0.00 C ATOM 151 CD2 PHE A 10 16.723 3.336 -6.272 1.00 0.00 C ATOM 152 CE1 PHE A 10 16.128 5.850 -7.353 1.00 0.00 C ATOM 153 CE2 PHE A 10 15.392 3.694 -6.523 1.00 0.00 C ATOM 154 CZ PHE A 10 15.095 4.950 -7.064 1.00 0.00 C ATOM 0 H PHE A 10 21.478 4.768 -6.037 1.00 0.00 H new ATOM 0 HA PHE A 10 19.146 5.254 -4.654 1.00 0.00 H new ATOM 0 HB2 PHE A 10 19.820 4.231 -7.094 1.00 0.00 H new ATOM 0 HB3 PHE A 10 19.276 2.764 -6.303 1.00 0.00 H new ATOM 0 HD1 PHE A 10 18.254 6.188 -7.325 1.00 0.00 H new ATOM 0 HD2 PHE A 10 16.952 2.366 -5.856 1.00 0.00 H new ATOM 0 HE1 PHE A 10 15.898 6.819 -7.770 1.00 0.00 H new ATOM 0 HE2 PHE A 10 14.595 3.001 -6.299 1.00 0.00 H new ATOM 0 HZ PHE A 10 14.069 5.225 -7.259 1.00 0.00 H new ATOM 164 N PRO A 11 20.316 2.262 -3.829 1.00 0.00 N ATOM 165 CA PRO A 11 20.177 1.200 -2.792 1.00 0.00 C ATOM 166 C PRO A 11 21.060 1.481 -1.564 1.00 0.00 C ATOM 167 O PRO A 11 22.284 1.351 -1.666 1.00 0.00 O ATOM 168 CB PRO A 11 20.640 -0.072 -3.522 1.00 0.00 C ATOM 169 CG PRO A 11 21.323 0.368 -4.780 1.00 0.00 C ATOM 170 CD PRO A 11 21.402 1.894 -4.747 1.00 0.00 C ATOM 0 HA PRO A 11 19.162 1.129 -2.402 1.00 0.00 H new ATOM 0 HB2 PRO A 11 21.320 -0.650 -2.896 1.00 0.00 H new ATOM 0 HB3 PRO A 11 19.791 -0.717 -3.750 1.00 0.00 H new ATOM 0 HG2 PRO A 11 22.320 -0.067 -4.848 1.00 0.00 H new ATOM 0 HG3 PRO A 11 20.768 0.031 -5.656 1.00 0.00 H new ATOM 0 HD2 PRO A 11 22.370 2.240 -4.386 1.00 0.00 H new ATOM 0 HD3 PRO A 11 21.258 2.327 -5.737 1.00 0.00 H new ATOM 178 N PRO A 12 20.506 1.847 -0.424 1.00 0.00 N ATOM 179 CA PRO A 12 21.337 2.157 0.781 1.00 0.00 C ATOM 180 C PRO A 12 22.304 1.028 1.128 1.00 0.00 C ATOM 181 O PRO A 12 23.500 1.254 1.289 1.00 0.00 O ATOM 182 CB PRO A 12 20.324 2.364 1.910 1.00 0.00 C ATOM 183 CG PRO A 12 19.050 2.728 1.233 1.00 0.00 C ATOM 184 CD PRO A 12 19.071 2.020 -0.120 1.00 0.00 C ATOM 0 HA PRO A 12 21.965 3.031 0.609 1.00 0.00 H new ATOM 0 HB2 PRO A 12 20.208 1.458 2.505 1.00 0.00 H new ATOM 0 HB3 PRO A 12 20.648 3.153 2.589 1.00 0.00 H new ATOM 0 HG2 PRO A 12 18.191 2.412 1.824 1.00 0.00 H new ATOM 0 HG3 PRO A 12 18.971 3.808 1.106 1.00 0.00 H new ATOM 0 HD2 PRO A 12 18.556 1.060 -0.074 1.00 0.00 H new ATOM 0 HD3 PRO A 12 18.572 2.613 -0.886 1.00 0.00 H new ATOM 192 N THR A 13 21.786 -0.191 1.220 1.00 0.00 N ATOM 193 CA THR A 13 22.607 -1.332 1.625 1.00 0.00 C ATOM 194 C THR A 13 23.752 -1.609 0.645 1.00 0.00 C ATOM 195 O THR A 13 24.790 -2.141 1.037 1.00 0.00 O ATOM 196 CB THR A 13 21.733 -2.583 1.740 1.00 0.00 C ATOM 197 OG1 THR A 13 21.174 -2.887 0.469 1.00 0.00 O ATOM 198 CG2 THR A 13 20.609 -2.341 2.750 1.00 0.00 C ATOM 0 H THR A 13 20.811 -0.417 1.022 1.00 0.00 H new ATOM 0 HA THR A 13 23.049 -1.082 2.590 1.00 0.00 H new ATOM 0 HB THR A 13 22.344 -3.419 2.080 1.00 0.00 H new ATOM 0 HG1 THR A 13 20.615 -3.689 0.541 1.00 0.00 H new ATOM 0 HG21 THR A 13 19.990 -3.235 2.827 1.00 0.00 H new ATOM 0 HG22 THR A 13 21.039 -2.112 3.725 1.00 0.00 H new ATOM 0 HG23 THR A 13 19.996 -1.503 2.418 1.00 0.00 H new ATOM 206 N SER A 14 23.602 -1.194 -0.609 1.00 0.00 N ATOM 207 CA SER A 14 24.560 -1.569 -1.645 1.00 0.00 C ATOM 208 C SER A 14 25.771 -0.654 -1.569 1.00 0.00 C ATOM 209 O SER A 14 26.916 -1.104 -1.519 1.00 0.00 O ATOM 210 CB SER A 14 23.915 -1.461 -3.027 1.00 0.00 C ATOM 211 OG SER A 14 22.821 -2.364 -3.104 1.00 0.00 O ATOM 0 H SER A 14 22.835 -0.604 -0.931 1.00 0.00 H new ATOM 0 HA SER A 14 24.872 -2.601 -1.485 1.00 0.00 H new ATOM 0 HB2 SER A 14 23.573 -0.441 -3.203 1.00 0.00 H new ATOM 0 HB3 SER A 14 24.647 -1.690 -3.802 1.00 0.00 H new ATOM 0 HG SER A 14 22.317 -2.197 -3.928 1.00 0.00 H new ATOM 217 N ILE A 15 25.496 0.641 -1.518 1.00 0.00 N ATOM 218 CA ILE A 15 26.555 1.619 -1.316 1.00 0.00 C ATOM 219 C ILE A 15 27.206 1.414 0.054 1.00 0.00 C ATOM 220 O ILE A 15 28.416 1.571 0.203 1.00 0.00 O ATOM 221 CB ILE A 15 25.998 3.043 -1.456 1.00 0.00 C ATOM 222 CG1 ILE A 15 27.151 4.047 -1.389 1.00 0.00 C ATOM 223 CG2 ILE A 15 24.986 3.344 -0.346 1.00 0.00 C ATOM 224 CD1 ILE A 15 27.992 3.944 -2.663 1.00 0.00 C ATOM 0 H ILE A 15 24.560 1.036 -1.612 1.00 0.00 H new ATOM 0 HA ILE A 15 27.319 1.479 -2.080 1.00 0.00 H new ATOM 0 HB ILE A 15 25.489 3.127 -2.416 1.00 0.00 H new ATOM 0 HG12 ILE A 15 26.760 5.059 -1.279 1.00 0.00 H new ATOM 0 HG13 ILE A 15 27.770 3.848 -0.515 1.00 0.00 H new ATOM 0 HG21 ILE A 15 24.605 4.358 -0.466 1.00 0.00 H new ATOM 0 HG22 ILE A 15 24.159 2.636 -0.406 1.00 0.00 H new ATOM 0 HG23 ILE A 15 25.473 3.252 0.625 1.00 0.00 H new ATOM 0 HD11 ILE A 15 28.813 4.659 -2.616 1.00 0.00 H new ATOM 0 HD12 ILE A 15 28.394 2.935 -2.753 1.00 0.00 H new ATOM 0 HD13 ILE A 15 27.368 4.165 -3.529 1.00 0.00 H new ATOM 236 N LEU A 16 26.404 1.023 1.046 1.00 0.00 N ATOM 237 CA LEU A 16 26.938 0.730 2.370 1.00 0.00 C ATOM 238 C LEU A 16 27.922 -0.436 2.298 1.00 0.00 C ATOM 239 O LEU A 16 28.969 -0.417 2.942 1.00 0.00 O ATOM 240 CB LEU A 16 25.795 0.382 3.327 1.00 0.00 C ATOM 241 CG LEU A 16 26.343 0.202 4.744 1.00 0.00 C ATOM 242 CD1 LEU A 16 26.782 1.558 5.299 1.00 0.00 C ATOM 243 CD2 LEU A 16 25.251 -0.385 5.640 1.00 0.00 C ATOM 0 H LEU A 16 25.395 0.904 0.957 1.00 0.00 H new ATOM 0 HA LEU A 16 27.462 1.612 2.739 1.00 0.00 H new ATOM 0 HB2 LEU A 16 25.045 1.173 3.315 1.00 0.00 H new ATOM 0 HB3 LEU A 16 25.300 -0.532 3.000 1.00 0.00 H new ATOM 0 HG LEU A 16 27.198 -0.474 4.720 1.00 0.00 H new ATOM 0 HD11 LEU A 16 27.172 1.429 6.309 1.00 0.00 H new ATOM 0 HD12 LEU A 16 27.559 1.978 4.661 1.00 0.00 H new ATOM 0 HD13 LEU A 16 25.928 2.235 5.324 1.00 0.00 H new ATOM 0 HD21 LEU A 16 25.640 -0.514 6.650 1.00 0.00 H new ATOM 0 HD22 LEU A 16 24.397 0.292 5.663 1.00 0.00 H new ATOM 0 HD23 LEU A 16 24.937 -1.352 5.246 1.00 0.00 H new ATOM 255 N LEU A 17 27.597 -1.439 1.487 1.00 0.00 N ATOM 256 CA LEU A 17 28.435 -2.630 1.388 1.00 0.00 C ATOM 257 C LEU A 17 29.807 -2.265 0.833 1.00 0.00 C ATOM 258 O LEU A 17 30.839 -2.689 1.350 1.00 0.00 O ATOM 259 CB LEU A 17 27.767 -3.664 0.479 1.00 0.00 C ATOM 260 CG LEU A 17 28.581 -4.960 0.485 1.00 0.00 C ATOM 261 CD1 LEU A 17 28.430 -5.652 1.841 1.00 0.00 C ATOM 262 CD2 LEU A 17 28.067 -5.887 -0.619 1.00 0.00 C ATOM 0 H LEU A 17 26.767 -1.452 0.894 1.00 0.00 H new ATOM 0 HA LEU A 17 28.559 -3.055 2.384 1.00 0.00 H new ATOM 0 HB2 LEU A 17 26.751 -3.860 0.821 1.00 0.00 H new ATOM 0 HB3 LEU A 17 27.692 -3.275 -0.537 1.00 0.00 H new ATOM 0 HG LEU A 17 29.632 -4.730 0.310 1.00 0.00 H new ATOM 0 HD11 LEU A 17 29.010 -6.575 1.845 1.00 0.00 H new ATOM 0 HD12 LEU A 17 28.793 -4.992 2.629 1.00 0.00 H new ATOM 0 HD13 LEU A 17 27.379 -5.883 2.017 1.00 0.00 H new ATOM 0 HD21 LEU A 17 28.645 -6.811 -0.617 1.00 0.00 H new ATOM 0 HD22 LEU A 17 27.016 -6.116 -0.442 1.00 0.00 H new ATOM 0 HD23 LEU A 17 28.173 -5.395 -1.586 1.00 0.00 H new ATOM 274 N LEU A 18 29.807 -1.448 -0.212 1.00 0.00 N ATOM 275 CA LEU A 18 31.055 -0.990 -0.809 1.00 0.00 C ATOM 276 C LEU A 18 31.882 -0.239 0.229 1.00 0.00 C ATOM 277 O LEU A 18 33.088 -0.451 0.355 1.00 0.00 O ATOM 278 CB LEU A 18 30.753 -0.079 -2.001 1.00 0.00 C ATOM 279 CG LEU A 18 32.037 0.191 -2.793 1.00 0.00 C ATOM 280 CD1 LEU A 18 31.691 0.490 -4.253 1.00 0.00 C ATOM 281 CD2 LEU A 18 32.770 1.395 -2.193 1.00 0.00 C ATOM 0 H LEU A 18 28.964 -1.091 -0.661 1.00 0.00 H new ATOM 0 HA LEU A 18 31.625 -1.852 -1.156 1.00 0.00 H new ATOM 0 HB2 LEU A 18 30.009 -0.546 -2.647 1.00 0.00 H new ATOM 0 HB3 LEU A 18 30.327 0.861 -1.652 1.00 0.00 H new ATOM 0 HG LEU A 18 32.677 -0.690 -2.743 1.00 0.00 H new ATOM 0 HD11 LEU A 18 32.607 0.681 -4.812 1.00 0.00 H new ATOM 0 HD12 LEU A 18 31.173 -0.365 -4.687 1.00 0.00 H new ATOM 0 HD13 LEU A 18 31.046 1.367 -4.302 1.00 0.00 H new ATOM 0 HD21 LEU A 18 33.682 1.584 -2.758 1.00 0.00 H new ATOM 0 HD22 LEU A 18 32.126 2.273 -2.239 1.00 0.00 H new ATOM 0 HD23 LEU A 18 33.024 1.186 -1.154 1.00 0.00 H new ATOM 293 N LEU A 19 31.214 0.605 1.012 1.00 0.00 N ATOM 294 CA LEU A 19 31.896 1.344 2.069 1.00 0.00 C ATOM 295 C LEU A 19 32.569 0.378 3.043 1.00 0.00 C ATOM 296 O LEU A 19 33.700 0.601 3.476 1.00 0.00 O ATOM 297 CB LEU A 19 30.891 2.219 2.821 1.00 0.00 C ATOM 298 CG LEU A 19 31.626 3.091 3.840 1.00 0.00 C ATOM 299 CD1 LEU A 19 32.439 4.160 3.106 1.00 0.00 C ATOM 300 CD2 LEU A 19 30.608 3.770 4.758 1.00 0.00 C ATOM 0 H LEU A 19 30.214 0.792 0.936 1.00 0.00 H new ATOM 0 HA LEU A 19 32.660 1.977 1.617 1.00 0.00 H new ATOM 0 HB2 LEU A 19 30.344 2.847 2.118 1.00 0.00 H new ATOM 0 HB3 LEU A 19 30.156 1.593 3.327 1.00 0.00 H new ATOM 0 HG LEU A 19 32.295 2.468 4.434 1.00 0.00 H new ATOM 0 HD11 LEU A 19 32.963 4.781 3.832 1.00 0.00 H new ATOM 0 HD12 LEU A 19 33.164 3.679 2.450 1.00 0.00 H new ATOM 0 HD13 LEU A 19 31.770 4.782 2.512 1.00 0.00 H new ATOM 0 HD21 LEU A 19 31.131 4.392 5.485 1.00 0.00 H new ATOM 0 HD22 LEU A 19 29.939 4.392 4.163 1.00 0.00 H new ATOM 0 HD23 LEU A 19 30.027 3.011 5.282 1.00 0.00 H new ATOM 312 N ALA A 20 31.881 -0.716 3.357 1.00 0.00 N ATOM 313 CA ALA A 20 32.413 -1.693 4.299 1.00 0.00 C ATOM 314 C ALA A 20 33.721 -2.280 3.778 1.00 0.00 C ATOM 315 O ALA A 20 34.692 -2.417 4.520 1.00 0.00 O ATOM 316 CB ALA A 20 31.397 -2.816 4.517 1.00 0.00 C ATOM 0 H ALA A 20 30.963 -0.946 2.977 1.00 0.00 H new ATOM 0 HA ALA A 20 32.605 -1.190 5.247 1.00 0.00 H new ATOM 0 HB1 ALA A 20 31.802 -3.542 5.222 1.00 0.00 H new ATOM 0 HB2 ALA A 20 30.473 -2.398 4.917 1.00 0.00 H new ATOM 0 HB3 ALA A 20 31.191 -3.309 3.567 1.00 0.00 H new ATOM 322 N CYS A 21 33.749 -2.598 2.489 1.00 0.00 N ATOM 323 CA CYS A 21 34.939 -3.186 1.886 1.00 0.00 C ATOM 324 C CYS A 21 36.133 -2.249 2.039 1.00 0.00 C ATOM 325 O CYS A 21 37.228 -2.676 2.401 1.00 0.00 O ATOM 326 CB CYS A 21 34.692 -3.464 0.403 1.00 0.00 C ATOM 327 SG CYS A 21 33.379 -4.698 0.231 1.00 0.00 S ATOM 0 H CYS A 21 32.969 -2.460 1.846 1.00 0.00 H new ATOM 0 HA CYS A 21 35.158 -4.123 2.398 1.00 0.00 H new ATOM 0 HB2 CYS A 21 34.410 -2.544 -0.108 1.00 0.00 H new ATOM 0 HB3 CYS A 21 35.607 -3.823 -0.068 1.00 0.00 H new ATOM 0 HG CYS A 21 32.243 -4.175 0.587 1.00 0.00 H new ATOM 333 N ILE A 22 35.905 -0.962 1.794 1.00 0.00 N ATOM 334 CA ILE A 22 36.988 0.015 1.859 1.00 0.00 C ATOM 335 C ILE A 22 37.608 0.011 3.254 1.00 0.00 C ATOM 336 O ILE A 22 38.827 -0.063 3.403 1.00 0.00 O ATOM 337 CB ILE A 22 36.461 1.415 1.517 1.00 0.00 C ATOM 338 CG1 ILE A 22 35.833 1.393 0.121 1.00 0.00 C ATOM 339 CG2 ILE A 22 37.614 2.425 1.526 1.00 0.00 C ATOM 340 CD1 ILE A 22 35.097 2.711 -0.137 1.00 0.00 C ATOM 0 H ILE A 22 34.993 -0.575 1.552 1.00 0.00 H new ATOM 0 HA ILE A 22 37.753 -0.256 1.131 1.00 0.00 H new ATOM 0 HB ILE A 22 35.717 1.706 2.259 1.00 0.00 H new ATOM 0 HG12 ILE A 22 36.606 1.244 -0.633 1.00 0.00 H new ATOM 0 HG13 ILE A 22 35.140 0.556 0.037 1.00 0.00 H new ATOM 0 HG21 ILE A 22 37.231 3.416 1.282 1.00 0.00 H new ATOM 0 HG22 ILE A 22 38.072 2.446 2.515 1.00 0.00 H new ATOM 0 HG23 ILE A 22 38.360 2.132 0.787 1.00 0.00 H new ATOM 0 HD11 ILE A 22 34.652 2.690 -1.132 1.00 0.00 H new ATOM 0 HD12 ILE A 22 34.313 2.842 0.609 1.00 0.00 H new ATOM 0 HD13 ILE A 22 35.802 3.540 -0.072 1.00 0.00 H new ATOM 352 N PHE A 23 36.759 0.059 4.273 1.00 0.00 N ATOM 353 CA PHE A 23 37.248 0.096 5.648 1.00 0.00 C ATOM 354 C PHE A 23 38.094 -1.137 5.949 1.00 0.00 C ATOM 355 O PHE A 23 39.188 -1.032 6.501 1.00 0.00 O ATOM 356 CB PHE A 23 36.078 0.177 6.631 1.00 0.00 C ATOM 357 CG PHE A 23 35.549 1.580 6.822 1.00 0.00 C ATOM 358 CD1 PHE A 23 36.223 2.465 7.672 1.00 0.00 C ATOM 359 CD2 PHE A 23 34.389 1.994 6.157 1.00 0.00 C ATOM 360 CE1 PHE A 23 35.737 3.765 7.857 1.00 0.00 C ATOM 361 CE2 PHE A 23 33.904 3.295 6.342 1.00 0.00 C ATOM 362 CZ PHE A 23 34.578 4.180 7.192 1.00 0.00 C ATOM 0 H PHE A 23 35.744 0.073 4.178 1.00 0.00 H new ATOM 0 HA PHE A 23 37.868 0.985 5.764 1.00 0.00 H new ATOM 0 HB2 PHE A 23 35.270 -0.463 6.276 1.00 0.00 H new ATOM 0 HB3 PHE A 23 36.396 -0.218 7.596 1.00 0.00 H new ATOM 0 HD1 PHE A 23 37.118 2.145 8.185 1.00 0.00 H new ATOM 0 HD2 PHE A 23 33.868 1.311 5.502 1.00 0.00 H new ATOM 0 HE1 PHE A 23 36.257 4.447 8.513 1.00 0.00 H new ATOM 0 HE2 PHE A 23 33.010 3.616 5.829 1.00 0.00 H new ATOM 0 HZ PHE A 23 34.203 5.183 7.334 1.00 0.00 H new ATOM 372 N LEU A 24 37.607 -2.298 5.534 1.00 0.00 N ATOM 373 CA LEU A 24 38.271 -3.551 5.869 1.00 0.00 C ATOM 374 C LEU A 24 39.700 -3.567 5.334 1.00 0.00 C ATOM 375 O LEU A 24 40.635 -3.923 6.053 1.00 0.00 O ATOM 376 CB LEU A 24 37.488 -4.727 5.279 1.00 0.00 C ATOM 377 CG LEU A 24 38.103 -6.049 5.744 1.00 0.00 C ATOM 378 CD1 LEU A 24 37.822 -6.248 7.235 1.00 0.00 C ATOM 379 CD2 LEU A 24 37.483 -7.203 4.953 1.00 0.00 C ATOM 0 H LEU A 24 36.763 -2.399 4.970 1.00 0.00 H new ATOM 0 HA LEU A 24 38.305 -3.642 6.955 1.00 0.00 H new ATOM 0 HB2 LEU A 24 36.445 -4.672 5.589 1.00 0.00 H new ATOM 0 HB3 LEU A 24 37.500 -4.673 4.190 1.00 0.00 H new ATOM 0 HG LEU A 24 39.180 -6.027 5.577 1.00 0.00 H new ATOM 0 HD11 LEU A 24 38.260 -7.190 7.565 1.00 0.00 H new ATOM 0 HD12 LEU A 24 38.260 -5.426 7.801 1.00 0.00 H new ATOM 0 HD13 LEU A 24 36.745 -6.271 7.402 1.00 0.00 H new ATOM 0 HD21 LEU A 24 37.920 -8.146 5.282 1.00 0.00 H new ATOM 0 HD22 LEU A 24 36.406 -7.223 5.122 1.00 0.00 H new ATOM 0 HD23 LEU A 24 37.681 -7.063 3.890 1.00 0.00 H new ATOM 391 N ILE A 25 39.870 -3.143 4.086 1.00 0.00 N ATOM 392 CA ILE A 25 41.182 -3.224 3.450 1.00 0.00 C ATOM 393 C ILE A 25 42.187 -2.268 4.094 1.00 0.00 C ATOM 394 O ILE A 25 43.329 -2.654 4.342 1.00 0.00 O ATOM 395 CB ILE A 25 41.083 -2.977 1.938 1.00 0.00 C ATOM 396 CG1 ILE A 25 40.333 -1.675 1.640 1.00 0.00 C ATOM 397 CG2 ILE A 25 40.339 -4.145 1.289 1.00 0.00 C ATOM 398 CD1 ILE A 25 40.402 -1.378 0.140 1.00 0.00 C ATOM 0 H ILE A 25 39.132 -2.747 3.503 1.00 0.00 H new ATOM 0 HA ILE A 25 41.551 -4.238 3.605 1.00 0.00 H new ATOM 0 HB ILE A 25 42.092 -2.894 1.533 1.00 0.00 H new ATOM 0 HG12 ILE A 25 39.294 -1.761 1.957 1.00 0.00 H new ATOM 0 HG13 ILE A 25 40.772 -0.853 2.205 1.00 0.00 H new ATOM 0 HG21 ILE A 25 40.265 -3.977 0.215 1.00 0.00 H new ATOM 0 HG22 ILE A 25 40.883 -5.071 1.475 1.00 0.00 H new ATOM 0 HG23 ILE A 25 39.338 -4.221 1.715 1.00 0.00 H new ATOM 0 HD11 ILE A 25 39.868 -0.452 -0.072 1.00 0.00 H new ATOM 0 HD12 ILE A 25 41.444 -1.274 -0.163 1.00 0.00 H new ATOM 0 HD13 ILE A 25 39.943 -2.196 -0.414 1.00 0.00 H new ATOM 410 N LYS A 26 41.765 -1.042 4.396 1.00 0.00 N ATOM 411 CA LYS A 26 42.675 -0.063 4.988 1.00 0.00 C ATOM 412 C LYS A 26 43.199 -0.543 6.337 1.00 0.00 C ATOM 413 O LYS A 26 44.373 -0.355 6.656 1.00 0.00 O ATOM 414 CB LYS A 26 41.969 1.285 5.165 1.00 0.00 C ATOM 415 CG LYS A 26 41.462 1.799 3.815 1.00 0.00 C ATOM 416 CD LYS A 26 42.642 2.109 2.890 1.00 0.00 C ATOM 417 CE LYS A 26 42.134 2.821 1.635 1.00 0.00 C ATOM 418 NZ LYS A 26 43.236 3.630 1.042 1.00 0.00 N ATOM 0 H LYS A 26 40.814 -0.706 4.244 1.00 0.00 H new ATOM 0 HA LYS A 26 43.519 0.056 4.309 1.00 0.00 H new ATOM 0 HB2 LYS A 26 41.135 1.178 5.858 1.00 0.00 H new ATOM 0 HB3 LYS A 26 42.656 2.009 5.603 1.00 0.00 H new ATOM 0 HG2 LYS A 26 40.815 1.053 3.353 1.00 0.00 H new ATOM 0 HG3 LYS A 26 40.860 2.696 3.962 1.00 0.00 H new ATOM 0 HD2 LYS A 26 43.368 2.736 3.407 1.00 0.00 H new ATOM 0 HD3 LYS A 26 43.155 1.187 2.616 1.00 0.00 H new ATOM 0 HE2 LYS A 26 41.774 2.091 0.910 1.00 0.00 H new ATOM 0 HE3 LYS A 26 41.290 3.464 1.885 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 42.891 4.114 0.189 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 43.559 4.336 1.734 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 44.028 3.005 0.789 1.00 0.00 H new ATOM 432 N ILE A 27 42.327 -1.156 7.131 1.00 0.00 N ATOM 433 CA ILE A 27 42.724 -1.641 8.450 1.00 0.00 C ATOM 434 C ILE A 27 43.739 -2.777 8.331 1.00 0.00 C ATOM 435 O ILE A 27 44.757 -2.780 9.023 1.00 0.00 O ATOM 436 CB ILE A 27 41.485 -2.105 9.230 1.00 0.00 C ATOM 437 CG1 ILE A 27 40.509 -0.934 9.367 1.00 0.00 C ATOM 438 CG2 ILE A 27 41.880 -2.579 10.633 1.00 0.00 C ATOM 439 CD1 ILE A 27 39.169 -1.444 9.901 1.00 0.00 C ATOM 0 H ILE A 27 41.351 -1.328 6.889 1.00 0.00 H new ATOM 0 HA ILE A 27 43.199 -0.823 8.992 1.00 0.00 H new ATOM 0 HB ILE A 27 41.021 -2.930 8.689 1.00 0.00 H new ATOM 0 HG12 ILE A 27 40.919 -0.183 10.042 1.00 0.00 H new ATOM 0 HG13 ILE A 27 40.367 -0.451 8.400 1.00 0.00 H new ATOM 0 HG21 ILE A 27 40.990 -2.904 11.171 1.00 0.00 H new ATOM 0 HG22 ILE A 27 42.579 -3.411 10.552 1.00 0.00 H new ATOM 0 HG23 ILE A 27 42.352 -1.759 11.174 1.00 0.00 H new ATOM 0 HD11 ILE A 27 38.475 -0.609 9.998 1.00 0.00 H new ATOM 0 HD12 ILE A 27 38.758 -2.179 9.209 1.00 0.00 H new ATOM 0 HD13 ILE A 27 39.319 -1.907 10.876 1.00 0.00 H new ATOM 451 N LEU A 28 43.463 -3.737 7.454 1.00 0.00 N ATOM 452 CA LEU A 28 44.338 -4.895 7.308 1.00 0.00 C ATOM 453 C LEU A 28 45.746 -4.454 6.921 1.00 0.00 C ATOM 454 O LEU A 28 46.735 -4.972 7.439 1.00 0.00 O ATOM 455 CB LEU A 28 43.781 -5.839 6.240 1.00 0.00 C ATOM 456 CG LEU A 28 44.621 -7.115 6.190 1.00 0.00 C ATOM 457 CD1 LEU A 28 44.376 -7.938 7.456 1.00 0.00 C ATOM 458 CD2 LEU A 28 44.222 -7.940 4.964 1.00 0.00 C ATOM 0 H LEU A 28 42.649 -3.737 6.839 1.00 0.00 H new ATOM 0 HA LEU A 28 44.384 -5.418 8.263 1.00 0.00 H new ATOM 0 HB2 LEU A 28 42.743 -6.084 6.464 1.00 0.00 H new ATOM 0 HB3 LEU A 28 43.790 -5.348 5.267 1.00 0.00 H new ATOM 0 HG LEU A 28 45.677 -6.852 6.125 1.00 0.00 H new ATOM 0 HD11 LEU A 28 44.975 -8.848 7.420 1.00 0.00 H new ATOM 0 HD12 LEU A 28 44.658 -7.352 8.331 1.00 0.00 H new ATOM 0 HD13 LEU A 28 43.320 -8.201 7.520 1.00 0.00 H new ATOM 0 HD21 LEU A 28 44.821 -8.850 4.927 1.00 0.00 H new ATOM 0 HD22 LEU A 28 43.166 -8.202 5.030 1.00 0.00 H new ATOM 0 HD23 LEU A 28 44.395 -7.356 4.060 1.00 0.00 H new ATOM 470 N ALA A 29 45.825 -3.495 6.006 1.00 0.00 N ATOM 471 CA ALA A 29 47.115 -2.960 5.582 1.00 0.00 C ATOM 472 C ALA A 29 47.809 -2.229 6.728 1.00 0.00 C ATOM 473 O ALA A 29 49.027 -2.316 6.884 1.00 0.00 O ATOM 474 CB ALA A 29 46.918 -1.999 4.407 1.00 0.00 C ATOM 0 H ALA A 29 45.018 -3.074 5.546 1.00 0.00 H new ATOM 0 HA ALA A 29 47.744 -3.795 5.273 1.00 0.00 H new ATOM 0 HB1 ALA A 29 47.884 -1.603 4.095 1.00 0.00 H new ATOM 0 HB2 ALA A 29 46.458 -2.532 3.575 1.00 0.00 H new ATOM 0 HB3 ALA A 29 46.271 -1.177 4.714 1.00 0.00 H new ATOM 480 N ALA A 30 47.027 -1.507 7.527 1.00 0.00 N ATOM 481 CA ALA A 30 47.571 -0.744 8.647 1.00 0.00 C ATOM 482 C ALA A 30 47.185 -1.392 9.977 1.00 0.00 C ATOM 483 O ALA A 30 46.869 -0.710 10.952 1.00 0.00 O ATOM 484 CB ALA A 30 47.047 0.693 8.594 1.00 0.00 C ATOM 0 H ALA A 30 46.015 -1.434 7.420 1.00 0.00 H new ATOM 0 HA ALA A 30 48.658 -0.736 8.570 1.00 0.00 H new ATOM 0 HB1 ALA A 30 47.455 1.260 9.431 1.00 0.00 H new ATOM 0 HB2 ALA A 30 47.354 1.158 7.657 1.00 0.00 H new ATOM 0 HB3 ALA A 30 45.959 0.686 8.656 1.00 0.00 H new ATOM 490 N SER A 31 47.230 -2.721 10.021 1.00 0.00 N ATOM 491 CA SER A 31 46.843 -3.451 11.226 1.00 0.00 C ATOM 492 C SER A 31 47.626 -2.960 12.443 1.00 0.00 C ATOM 493 O SER A 31 47.074 -2.835 13.536 1.00 0.00 O ATOM 494 CB SER A 31 47.091 -4.946 11.030 1.00 0.00 C ATOM 495 OG SER A 31 46.382 -5.390 9.881 1.00 0.00 O ATOM 0 H SER A 31 47.528 -3.311 9.244 1.00 0.00 H new ATOM 0 HA SER A 31 45.782 -3.273 11.403 1.00 0.00 H new ATOM 0 HB2 SER A 31 48.157 -5.137 10.911 1.00 0.00 H new ATOM 0 HB3 SER A 31 46.764 -5.500 11.910 1.00 0.00 H new ATOM 0 HG SER A 31 46.926 -5.234 9.081 1.00 0.00 H new ATOM 501 N ALA A 32 48.903 -2.649 12.243 1.00 0.00 N ATOM 502 CA ALA A 32 49.741 -2.182 13.342 1.00 0.00 C ATOM 503 C ALA A 32 49.189 -0.884 13.923 1.00 0.00 C ATOM 504 O ALA A 32 49.036 -0.751 15.138 1.00 0.00 O ATOM 505 CB ALA A 32 51.171 -1.955 12.848 1.00 0.00 C ATOM 0 H ALA A 32 49.376 -2.711 11.341 1.00 0.00 H new ATOM 0 HA ALA A 32 49.743 -2.944 14.122 1.00 0.00 H new ATOM 0 HB1 ALA A 32 51.790 -1.606 13.674 1.00 0.00 H new ATOM 0 HB2 ALA A 32 51.575 -2.890 12.461 1.00 0.00 H new ATOM 0 HB3 ALA A 32 51.168 -1.206 12.056 1.00 0.00 H new ATOM 511 N LEU A 33 48.864 0.064 13.050 1.00 0.00 N ATOM 512 CA LEU A 33 48.349 1.355 13.500 1.00 0.00 C ATOM 513 C LEU A 33 47.049 1.184 14.283 1.00 0.00 C ATOM 514 O LEU A 33 46.813 1.887 15.266 1.00 0.00 O ATOM 515 CB LEU A 33 48.103 2.266 12.294 1.00 0.00 C ATOM 516 CG LEU A 33 49.397 2.441 11.494 1.00 0.00 C ATOM 517 CD1 LEU A 33 49.112 3.277 10.245 1.00 0.00 C ATOM 518 CD2 LEU A 33 50.443 3.162 12.350 1.00 0.00 C ATOM 0 H LEU A 33 48.946 -0.034 12.038 1.00 0.00 H new ATOM 0 HA LEU A 33 49.092 1.807 14.157 1.00 0.00 H new ATOM 0 HB2 LEU A 33 47.328 1.839 11.658 1.00 0.00 H new ATOM 0 HB3 LEU A 33 47.740 3.237 12.630 1.00 0.00 H new ATOM 0 HG LEU A 33 49.776 1.460 11.206 1.00 0.00 H new ATOM 0 HD11 LEU A 33 50.032 3.403 9.674 1.00 0.00 H new ATOM 0 HD12 LEU A 33 48.369 2.770 9.629 1.00 0.00 H new ATOM 0 HD13 LEU A 33 48.732 4.255 10.541 1.00 0.00 H new ATOM 0 HD21 LEU A 33 51.362 3.284 11.776 1.00 0.00 H new ATOM 0 HD22 LEU A 33 50.063 4.142 12.640 1.00 0.00 H new ATOM 0 HD23 LEU A 33 50.649 2.574 13.244 1.00 0.00 H new ATOM 530 N TRP A 34 46.208 0.253 13.843 1.00 0.00 N ATOM 531 CA TRP A 34 44.933 0.008 14.506 1.00 0.00 C ATOM 532 C TRP A 34 45.144 -0.465 15.940 1.00 0.00 C ATOM 533 O TRP A 34 44.461 -0.011 16.859 1.00 0.00 O ATOM 534 CB TRP A 34 44.139 -1.046 13.732 1.00 0.00 C ATOM 535 CG TRP A 34 42.734 -1.206 14.218 1.00 0.00 C ATOM 536 CD1 TRP A 34 41.663 -0.539 13.731 1.00 0.00 C ATOM 537 CD2 TRP A 34 42.230 -2.075 15.275 1.00 0.00 C ATOM 538 NE1 TRP A 34 40.534 -0.942 14.420 1.00 0.00 N ATOM 539 CE2 TRP A 34 40.830 -1.886 15.382 1.00 0.00 C ATOM 540 CE3 TRP A 34 42.843 -2.997 16.142 1.00 0.00 C ATOM 541 CZ2 TRP A 34 40.067 -2.590 16.317 1.00 0.00 C ATOM 542 CZ3 TRP A 34 42.080 -3.704 17.082 1.00 0.00 C ATOM 543 CH2 TRP A 34 40.696 -3.503 17.170 1.00 0.00 C ATOM 0 H TRP A 34 46.386 -0.342 13.034 1.00 0.00 H new ATOM 0 HA TRP A 34 44.376 0.945 14.529 1.00 0.00 H new ATOM 0 HB2 TRP A 34 44.122 -0.775 12.676 1.00 0.00 H new ATOM 0 HB3 TRP A 34 44.653 -2.004 13.806 1.00 0.00 H new ATOM 0 HD1 TRP A 34 41.686 0.189 12.934 1.00 0.00 H new ATOM 0 HE1 TRP A 34 39.596 -0.585 14.239 1.00 0.00 H new ATOM 0 HE3 TRP A 34 43.909 -3.162 16.083 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 39.001 -2.431 16.381 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 42.562 -4.409 17.743 1.00 0.00 H new ATOM 0 HH2 TRP A 34 40.115 -4.053 17.896 1.00 0.00 H new ATOM 554 N ALA A 35 46.091 -1.378 16.125 1.00 0.00 N ATOM 555 CA ALA A 35 46.372 -1.912 17.453 1.00 0.00 C ATOM 556 C ALA A 35 46.817 -0.794 18.391 1.00 0.00 C ATOM 557 O ALA A 35 46.394 -0.731 19.544 1.00 0.00 O ATOM 558 CB ALA A 35 47.469 -2.976 17.368 1.00 0.00 C ATOM 0 H ALA A 35 46.673 -1.761 15.380 1.00 0.00 H new ATOM 0 HA ALA A 35 45.461 -2.363 17.845 1.00 0.00 H new ATOM 0 HB1 ALA A 35 47.672 -3.369 18.364 1.00 0.00 H new ATOM 0 HB2 ALA A 35 47.140 -3.787 16.718 1.00 0.00 H new ATOM 0 HB3 ALA A 35 48.377 -2.531 16.961 1.00 0.00 H new ATOM 564 N ALA A 36 47.674 0.084 17.883 1.00 0.00 N ATOM 565 CA ALA A 36 48.120 1.240 18.657 1.00 0.00 C ATOM 566 C ALA A 36 46.944 2.150 19.019 1.00 0.00 C ATOM 567 O ALA A 36 46.919 2.743 20.097 1.00 0.00 O ATOM 568 CB ALA A 36 49.153 2.034 17.856 1.00 0.00 C ATOM 0 H ALA A 36 48.072 0.020 16.946 1.00 0.00 H new ATOM 0 HA ALA A 36 48.570 0.876 19.580 1.00 0.00 H new ATOM 0 HB1 ALA A 36 49.482 2.895 18.438 1.00 0.00 H new ATOM 0 HB2 ALA A 36 50.009 1.397 17.635 1.00 0.00 H new ATOM 0 HB3 ALA A 36 48.705 2.377 16.923 1.00 0.00 H new ATOM 574 N ALA A 37 45.973 2.257 18.115 1.00 0.00 N ATOM 575 CA ALA A 37 44.799 3.094 18.352 1.00 0.00 C ATOM 576 C ALA A 37 44.005 2.629 19.575 1.00 0.00 C ATOM 577 O ALA A 37 43.360 3.438 20.241 1.00 0.00 O ATOM 578 CB ALA A 37 43.891 3.071 17.121 1.00 0.00 C ATOM 0 H ALA A 37 45.975 1.777 17.215 1.00 0.00 H new ATOM 0 HA ALA A 37 45.150 4.108 18.543 1.00 0.00 H new ATOM 0 HB1 ALA A 37 43.017 3.696 17.302 1.00 0.00 H new ATOM 0 HB2 ALA A 37 44.438 3.452 16.259 1.00 0.00 H new ATOM 0 HB3 ALA A 37 43.571 2.048 16.924 1.00 0.00 H new ATOM 584 N TRP A 38 44.052 1.331 19.874 1.00 0.00 N ATOM 585 CA TRP A 38 43.310 0.779 21.006 1.00 0.00 C ATOM 586 C TRP A 38 43.603 1.547 22.296 1.00 0.00 C ATOM 587 O TRP A 38 42.717 1.725 23.132 1.00 0.00 O ATOM 588 CB TRP A 38 43.675 -0.693 21.198 1.00 0.00 C ATOM 589 CG TRP A 38 42.839 -1.385 22.227 1.00 0.00 C ATOM 590 CD1 TRP A 38 43.248 -1.701 23.477 1.00 0.00 C ATOM 591 CD2 TRP A 38 41.463 -1.851 22.116 1.00 0.00 C ATOM 592 NE1 TRP A 38 42.212 -2.330 24.141 1.00 0.00 N ATOM 593 CE2 TRP A 38 41.090 -2.448 23.346 1.00 0.00 C ATOM 594 CE3 TRP A 38 40.511 -1.817 21.082 1.00 0.00 C ATOM 595 CZ2 TRP A 38 39.817 -2.989 23.539 1.00 0.00 C ATOM 596 CZ3 TRP A 38 39.233 -2.360 21.272 1.00 0.00 C ATOM 597 CH2 TRP A 38 38.884 -2.945 22.498 1.00 0.00 C ATOM 0 H TRP A 38 44.594 0.644 19.350 1.00 0.00 H new ATOM 0 HA TRP A 38 42.247 0.873 20.785 1.00 0.00 H new ATOM 0 HB2 TRP A 38 43.569 -1.213 20.246 1.00 0.00 H new ATOM 0 HB3 TRP A 38 44.724 -0.765 21.485 1.00 0.00 H new ATOM 0 HD1 TRP A 38 44.225 -1.495 23.889 1.00 0.00 H new ATOM 0 HE1 TRP A 38 42.270 -2.666 25.102 1.00 0.00 H new ATOM 0 HE3 TRP A 38 40.767 -1.369 20.133 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 39.555 -3.438 24.486 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 38.512 -2.328 20.469 1.00 0.00 H new ATOM 0 HH2 TRP A 38 37.897 -3.361 22.638 1.00 0.00 H new ATOM 608 N HIS A 39 44.845 1.998 22.451 1.00 0.00 N ATOM 609 CA HIS A 39 45.230 2.763 23.632 1.00 0.00 C ATOM 610 C HIS A 39 45.374 4.241 23.284 1.00 0.00 C ATOM 611 O HIS A 39 45.972 4.594 22.267 1.00 0.00 O ATOM 612 CB HIS A 39 46.555 2.236 24.184 1.00 0.00 C ATOM 613 CG HIS A 39 46.471 0.824 24.695 1.00 0.00 C ATOM 614 ND1 HIS A 39 46.745 -0.271 23.891 1.00 0.00 N ATOM 615 CD2 HIS A 39 46.142 0.311 25.926 1.00 0.00 C ATOM 616 CE1 HIS A 39 46.578 -1.376 24.638 1.00 0.00 C ATOM 617 NE2 HIS A 39 46.210 -1.079 25.887 1.00 0.00 N ATOM 0 H HIS A 39 45.597 1.848 21.778 1.00 0.00 H new ATOM 0 HA HIS A 39 44.452 2.651 24.387 1.00 0.00 H new ATOM 0 HB2 HIS A 39 47.312 2.287 23.401 1.00 0.00 H new ATOM 0 HB3 HIS A 39 46.888 2.887 24.992 1.00 0.00 H new ATOM 0 HD2 HIS A 39 45.872 0.897 26.792 1.00 0.00 H new ATOM 0 HE1 HIS A 39 46.724 -2.382 24.273 1.00 0.00 H new ATOM 0 HE2 HIS A 39 46.020 -1.730 26.648 1.00 0.00 H new ATOM 625 N GLY A 40 44.820 5.100 24.134 1.00 0.00 N ATOM 626 CA GLY A 40 44.875 6.539 23.903 1.00 0.00 C ATOM 627 C GLY A 40 43.525 7.185 24.194 1.00 0.00 C ATOM 628 O GLY A 40 42.479 6.652 23.823 1.00 0.00 O ATOM 0 H GLY A 40 44.330 4.826 24.986 1.00 0.00 H new ATOM 0 HA2 GLY A 40 45.641 6.985 24.537 1.00 0.00 H new ATOM 0 HA3 GLY A 40 45.162 6.736 22.870 1.00 0.00 H new ATOM 632 N GLN A 41 43.555 8.335 24.860 1.00 0.00 N ATOM 633 CA GLN A 41 42.325 9.033 25.215 1.00 0.00 C ATOM 634 C GLN A 41 41.499 9.356 23.973 1.00 0.00 C ATOM 635 O GLN A 41 40.272 9.261 23.993 1.00 0.00 O ATOM 636 CB GLN A 41 42.656 10.327 25.960 1.00 0.00 C ATOM 637 CG GLN A 41 41.365 10.963 26.479 1.00 0.00 C ATOM 638 CD GLN A 41 41.659 12.339 27.066 1.00 0.00 C ATOM 639 OE1 GLN A 41 42.215 13.201 26.383 1.00 0.00 O ATOM 640 NE2 GLN A 41 41.319 12.600 28.299 1.00 0.00 N ATOM 0 H GLN A 41 44.411 8.800 25.163 1.00 0.00 H new ATOM 0 HA GLN A 41 41.738 8.378 25.860 1.00 0.00 H new ATOM 0 HB2 GLN A 41 43.330 10.118 26.791 1.00 0.00 H new ATOM 0 HB3 GLN A 41 43.173 11.019 25.296 1.00 0.00 H new ATOM 0 HG2 GLN A 41 40.642 11.052 25.668 1.00 0.00 H new ATOM 0 HG3 GLN A 41 40.915 10.324 27.238 1.00 0.00 H new ATOM 0 HE21 GLN A 41 40.859 11.886 28.863 1.00 0.00 H new ATOM 0 HE22 GLN A 41 41.513 13.518 28.698 1.00 0.00 H new ATOM 649 N LYS A 42 42.176 9.738 22.893 1.00 0.00 N ATOM 650 CA LYS A 42 41.483 10.096 21.661 1.00 0.00 C ATOM 651 C LYS A 42 40.848 8.858 21.022 1.00 0.00 C ATOM 652 O LYS A 42 41.356 7.751 21.208 1.00 0.00 O ATOM 653 CB LYS A 42 42.466 10.734 20.676 1.00 0.00 C ATOM 654 CG LYS A 42 43.068 11.994 21.299 1.00 0.00 C ATOM 655 CD LYS A 42 43.933 12.714 20.261 1.00 0.00 C ATOM 656 CE LYS A 42 44.790 13.774 20.957 1.00 0.00 C ATOM 657 NZ LYS A 42 45.412 14.660 19.934 1.00 0.00 N ATOM 0 H LYS A 42 43.193 9.807 22.846 1.00 0.00 H new ATOM 0 HA LYS A 42 40.696 10.810 21.903 1.00 0.00 H new ATOM 0 HB2 LYS A 42 43.256 10.027 20.425 1.00 0.00 H new ATOM 0 HB3 LYS A 42 41.955 10.984 19.746 1.00 0.00 H new ATOM 0 HG2 LYS A 42 42.274 12.655 21.648 1.00 0.00 H new ATOM 0 HG3 LYS A 42 43.669 11.731 22.169 1.00 0.00 H new ATOM 0 HD2 LYS A 42 44.571 11.997 19.744 1.00 0.00 H new ATOM 0 HD3 LYS A 42 43.301 13.181 19.506 1.00 0.00 H new ATOM 0 HE2 LYS A 42 44.176 14.363 21.639 1.00 0.00 H new ATOM 0 HE3 LYS A 42 45.563 13.295 21.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 45.994 15.380 20.407 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 46.010 14.092 19.300 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 44.666 15.127 19.380 1.00 0.00 H new ATOM 671 N PRO A 43 39.766 9.002 20.282 1.00 0.00 N ATOM 672 CA PRO A 43 39.113 7.828 19.622 1.00 0.00 C ATOM 673 C PRO A 43 40.080 7.077 18.712 1.00 0.00 C ATOM 674 O PRO A 43 41.139 7.593 18.355 1.00 0.00 O ATOM 675 CB PRO A 43 37.956 8.427 18.814 1.00 0.00 C ATOM 676 CG PRO A 43 37.694 9.762 19.420 1.00 0.00 C ATOM 677 CD PRO A 43 39.029 10.247 19.980 1.00 0.00 C ATOM 0 HA PRO A 43 38.774 7.095 20.355 1.00 0.00 H new ATOM 0 HB2 PRO A 43 38.220 8.520 17.761 1.00 0.00 H new ATOM 0 HB3 PRO A 43 37.071 7.792 18.866 1.00 0.00 H new ATOM 0 HG2 PRO A 43 37.309 10.458 18.675 1.00 0.00 H new ATOM 0 HG3 PRO A 43 36.944 9.691 20.208 1.00 0.00 H new ATOM 0 HD2 PRO A 43 39.565 10.862 19.257 1.00 0.00 H new ATOM 0 HD3 PRO A 43 38.889 10.855 20.874 1.00 0.00 H new ATOM 685 N GLY A 44 39.707 5.858 18.337 1.00 0.00 N ATOM 686 CA GLY A 44 40.544 5.049 17.458 1.00 0.00 C ATOM 687 C GLY A 44 40.845 5.780 16.151 1.00 0.00 C ATOM 688 O GLY A 44 41.949 5.682 15.617 1.00 0.00 O ATOM 0 H GLY A 44 38.837 5.411 18.625 1.00 0.00 H new ATOM 0 HA2 GLY A 44 41.478 4.806 17.964 1.00 0.00 H new ATOM 0 HA3 GLY A 44 40.043 4.105 17.242 1.00 0.00 H new ATOM 692 N THR A 45 39.859 6.512 15.642 1.00 0.00 N ATOM 693 CA THR A 45 40.034 7.251 14.396 1.00 0.00 C ATOM 694 C THR A 45 40.599 8.640 14.672 1.00 0.00 C ATOM 695 O THR A 45 40.176 9.317 15.609 1.00 0.00 O ATOM 696 CB THR A 45 38.691 7.377 13.672 1.00 0.00 C ATOM 697 OG1 THR A 45 38.120 6.086 13.511 1.00 0.00 O ATOM 698 CG2 THR A 45 38.907 8.016 12.298 1.00 0.00 C ATOM 0 H THR A 45 38.938 6.609 16.069 1.00 0.00 H new ATOM 0 HA THR A 45 40.736 6.705 13.766 1.00 0.00 H new ATOM 0 HB THR A 45 38.019 8.003 14.259 1.00 0.00 H new ATOM 0 HG1 THR A 45 37.259 6.164 13.049 1.00 0.00 H new ATOM 0 HG21 THR A 45 37.950 8.105 11.784 1.00 0.00 H new ATOM 0 HG22 THR A 45 39.346 9.006 12.422 1.00 0.00 H new ATOM 0 HG23 THR A 45 39.579 7.393 11.708 1.00 0.00 H new ATOM 706 N HIS A 46 41.557 9.059 13.849 1.00 0.00 N ATOM 707 CA HIS A 46 42.176 10.373 14.005 1.00 0.00 C ATOM 708 C HIS A 46 41.771 11.293 12.857 1.00 0.00 C ATOM 709 O HIS A 46 41.909 12.496 13.011 1.00 0.00 O ATOM 710 CB HIS A 46 43.699 10.230 14.034 1.00 0.00 C ATOM 711 CG HIS A 46 44.276 9.679 12.759 1.00 0.00 C ATOM 712 ND1 HIS A 46 44.165 8.343 12.415 1.00 0.00 N ATOM 713 CD2 HIS A 46 44.973 10.275 11.735 1.00 0.00 C ATOM 714 CE1 HIS A 46 44.780 8.176 11.230 1.00 0.00 C ATOM 715 NE2 HIS A 46 45.290 9.321 10.770 1.00 0.00 N ATOM 716 OXT HIS A 46 41.330 10.781 11.841 1.00 0.00 O ATOM 0 H HIS A 46 41.921 8.510 13.070 1.00 0.00 H new ATOM 0 HA HIS A 46 41.834 10.809 14.944 1.00 0.00 H new ATOM 0 HB2 HIS A 46 44.143 11.205 14.233 1.00 0.00 H new ATOM 0 HB3 HIS A 46 43.979 9.578 14.861 1.00 0.00 H new ATOM 0 HD2 HIS A 46 45.235 11.322 11.686 1.00 0.00 H new ATOM 0 HE1 HIS A 46 44.852 7.230 10.713 1.00 0.00 H new ATOM 0 HE2 HIS A 46 45.802 9.466 9.900 1.00 0.00 H new TER 724 HIS A 46