USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=8 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+ -130:sc= 0.0635 (180deg=-0.354) 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 83:sc= 0.369 USER MOD Single : A 21 CYS SG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ -131:sc= -0.109 (180deg=-0.884) USER MOD Single : A 31 SER OG : rot -89:sc= 1.18 USER MOD Single : A 39 HIS : no HD1:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 41 GLN : amide:sc= 0 X(o=0,f=0) 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 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 4.657 19.791 8.729 1.00 0.00 N ATOM 2 CA ARG A 1 4.185 18.661 9.580 1.00 0.00 C ATOM 3 C ARG A 1 5.387 17.850 10.052 1.00 0.00 C ATOM 4 O ARG A 1 6.496 18.013 9.545 1.00 0.00 O ATOM 5 CB ARG A 1 3.241 17.774 8.765 1.00 0.00 C ATOM 6 CG ARG A 1 1.991 18.574 8.390 1.00 0.00 C ATOM 7 CD ARG A 1 0.973 17.665 7.696 1.00 0.00 C ATOM 8 NE ARG A 1 1.553 17.052 6.497 1.00 0.00 N ATOM 9 CZ ARG A 1 0.822 16.642 5.448 1.00 0.00 C ATOM 10 NH1 ARG A 1 -0.484 16.758 5.418 1.00 0.00 N ATOM 11 NH2 ARG A 1 1.430 16.111 4.424 1.00 0.00 N ATOM 0 H1 ARG A 1 4.226 20.678 9.059 1.00 0.00 H new ATOM 0 H2 ARG A 1 5.692 19.865 8.793 1.00 0.00 H new ATOM 0 H3 ARG A 1 4.382 19.620 7.741 1.00 0.00 H new ATOM 0 HA ARG A 1 3.651 19.048 10.448 1.00 0.00 H new ATOM 0 HB2 ARG A 1 3.743 17.420 7.865 1.00 0.00 H new ATOM 0 HB3 ARG A 1 2.963 16.893 9.343 1.00 0.00 H new ATOM 0 HG2 ARG A 1 1.548 19.012 9.284 1.00 0.00 H new ATOM 0 HG3 ARG A 1 2.262 19.399 7.731 1.00 0.00 H new ATOM 0 HD2 ARG A 1 0.645 16.887 8.385 1.00 0.00 H new ATOM 0 HD3 ARG A 1 0.090 18.243 7.423 1.00 0.00 H new ATOM 0 HE ARG A 1 2.565 16.931 6.458 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -0.978 17.171 6.209 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -1.006 16.435 4.603 1.00 0.00 H new ATOM 0 HH21 ARG A 1 2.445 16.013 4.428 1.00 0.00 H new ATOM 0 HH22 ARG A 1 0.890 15.794 3.619 1.00 0.00 H new ATOM 25 N SER A 2 5.161 16.984 11.035 1.00 0.00 N ATOM 26 CA SER A 2 6.232 16.139 11.562 1.00 0.00 C ATOM 27 C SER A 2 6.876 15.271 10.475 1.00 0.00 C ATOM 28 O SER A 2 8.024 14.854 10.619 1.00 0.00 O ATOM 29 CB SER A 2 5.680 15.236 12.665 1.00 0.00 C ATOM 30 OG SER A 2 4.778 14.298 12.093 1.00 0.00 O ATOM 0 H SER A 2 4.254 16.848 11.481 1.00 0.00 H new ATOM 0 HA SER A 2 7.001 16.801 11.960 1.00 0.00 H new ATOM 0 HB2 SER A 2 6.495 14.715 13.167 1.00 0.00 H new ATOM 0 HB3 SER A 2 5.171 15.834 13.421 1.00 0.00 H new ATOM 0 HG SER A 2 4.422 13.715 12.796 1.00 0.00 H new ATOM 36 N LEU A 3 6.139 14.982 9.405 1.00 0.00 N ATOM 37 CA LEU A 3 6.659 14.147 8.324 1.00 0.00 C ATOM 38 C LEU A 3 7.951 14.714 7.722 1.00 0.00 C ATOM 39 O LEU A 3 8.765 13.965 7.182 1.00 0.00 O ATOM 40 CB LEU A 3 5.597 14.018 7.229 1.00 0.00 C ATOM 41 CG LEU A 3 6.048 13.006 6.173 1.00 0.00 C ATOM 42 CD1 LEU A 3 6.051 11.600 6.778 1.00 0.00 C ATOM 43 CD2 LEU A 3 5.079 13.044 4.990 1.00 0.00 C ATOM 0 H LEU A 3 5.184 15.312 9.263 1.00 0.00 H new ATOM 0 HA LEU A 3 6.896 13.169 8.744 1.00 0.00 H new ATOM 0 HB2 LEU A 3 4.650 13.701 7.666 1.00 0.00 H new ATOM 0 HB3 LEU A 3 5.424 14.988 6.763 1.00 0.00 H new ATOM 0 HG LEU A 3 7.053 13.258 5.835 1.00 0.00 H new ATOM 0 HD11 LEU A 3 6.372 10.881 6.025 1.00 0.00 H new ATOM 0 HD12 LEU A 3 6.737 11.570 7.625 1.00 0.00 H new ATOM 0 HD13 LEU A 3 5.046 11.347 7.116 1.00 0.00 H new ATOM 0 HD21 LEU A 3 5.397 12.324 4.236 1.00 0.00 H new ATOM 0 HD22 LEU A 3 4.076 12.791 5.333 1.00 0.00 H new ATOM 0 HD23 LEU A 3 5.072 14.044 4.557 1.00 0.00 H new ATOM 55 N LEU A 4 8.139 16.030 7.805 1.00 0.00 N ATOM 56 CA LEU A 4 9.325 16.662 7.230 1.00 0.00 C ATOM 57 C LEU A 4 10.622 16.082 7.807 1.00 0.00 C ATOM 58 O LEU A 4 11.656 16.082 7.137 1.00 0.00 O ATOM 59 CB LEU A 4 9.277 18.169 7.496 1.00 0.00 C ATOM 60 CG LEU A 4 10.424 18.864 6.758 1.00 0.00 C ATOM 61 CD1 LEU A 4 10.168 18.813 5.252 1.00 0.00 C ATOM 62 CD2 LEU A 4 10.506 20.325 7.211 1.00 0.00 C ATOM 0 H LEU A 4 7.492 16.674 8.260 1.00 0.00 H new ATOM 0 HA LEU A 4 9.322 16.465 6.158 1.00 0.00 H new ATOM 0 HB2 LEU A 4 8.321 18.575 7.166 1.00 0.00 H new ATOM 0 HB3 LEU A 4 9.352 18.361 8.566 1.00 0.00 H new ATOM 0 HG LEU A 4 11.362 18.357 6.983 1.00 0.00 H new ATOM 0 HD11 LEU A 4 10.985 19.308 4.727 1.00 0.00 H new ATOM 0 HD12 LEU A 4 10.106 17.774 4.929 1.00 0.00 H new ATOM 0 HD13 LEU A 4 9.231 19.321 5.025 1.00 0.00 H new ATOM 0 HD21 LEU A 4 11.322 20.823 6.687 1.00 0.00 H new ATOM 0 HD22 LEU A 4 9.567 20.830 6.983 1.00 0.00 H new ATOM 0 HD23 LEU A 4 10.687 20.363 8.285 1.00 0.00 H new ATOM 74 N GLU A 5 10.566 15.584 9.039 1.00 0.00 N ATOM 75 CA GLU A 5 11.750 15.016 9.686 1.00 0.00 C ATOM 76 C GLU A 5 11.950 13.529 9.354 1.00 0.00 C ATOM 77 O GLU A 5 13.053 13.003 9.498 1.00 0.00 O ATOM 78 CB GLU A 5 11.616 15.193 11.201 1.00 0.00 C ATOM 79 CG GLU A 5 12.935 14.838 11.900 1.00 0.00 C ATOM 80 CD GLU A 5 12.816 14.931 13.425 1.00 0.00 C ATOM 81 OE1 GLU A 5 11.740 15.226 13.927 1.00 0.00 O ATOM 82 OE2 GLU A 5 13.820 14.703 14.080 1.00 0.00 O ATOM 0 H GLU A 5 9.720 15.561 9.608 1.00 0.00 H new ATOM 0 HA GLU A 5 12.624 15.546 9.308 1.00 0.00 H new ATOM 0 HB2 GLU A 5 11.341 16.223 11.430 1.00 0.00 H new ATOM 0 HB3 GLU A 5 10.815 14.558 11.578 1.00 0.00 H new ATOM 0 HG2 GLU A 5 13.234 13.828 11.620 1.00 0.00 H new ATOM 0 HG3 GLU A 5 13.721 15.510 11.555 1.00 0.00 H new ATOM 89 N GLY A 6 10.904 12.858 8.875 1.00 0.00 N ATOM 90 CA GLY A 6 10.995 11.439 8.537 1.00 0.00 C ATOM 91 C GLY A 6 11.313 11.180 7.059 1.00 0.00 C ATOM 92 O GLY A 6 11.285 10.028 6.624 1.00 0.00 O ATOM 0 H GLY A 6 9.986 13.273 8.713 1.00 0.00 H new ATOM 0 HA2 GLY A 6 11.766 10.976 9.153 1.00 0.00 H new ATOM 0 HA3 GLY A 6 10.052 10.953 8.788 1.00 0.00 H new ATOM 96 N GLU A 7 11.615 12.225 6.284 1.00 0.00 N ATOM 97 CA GLU A 7 11.838 12.059 4.851 1.00 0.00 C ATOM 98 C GLU A 7 13.296 11.706 4.571 1.00 0.00 C ATOM 99 O GLU A 7 14.202 12.139 5.283 1.00 0.00 O ATOM 100 CB GLU A 7 11.464 13.352 4.121 1.00 0.00 C ATOM 101 CG GLU A 7 11.507 13.128 2.604 1.00 0.00 C ATOM 102 CD GLU A 7 11.210 14.416 1.826 1.00 0.00 C ATOM 103 OE1 GLU A 7 11.009 15.455 2.440 1.00 0.00 O ATOM 104 OE2 GLU A 7 11.190 14.342 0.609 1.00 0.00 O ATOM 0 H GLU A 7 11.709 13.183 6.622 1.00 0.00 H new ATOM 0 HA GLU A 7 11.211 11.243 4.490 1.00 0.00 H new ATOM 0 HB2 GLU A 7 10.467 13.674 4.421 1.00 0.00 H new ATOM 0 HB3 GLU A 7 12.154 14.149 4.399 1.00 0.00 H new ATOM 0 HG2 GLU A 7 12.490 12.751 2.321 1.00 0.00 H new ATOM 0 HG3 GLU A 7 10.781 12.363 2.329 1.00 0.00 H new ATOM 111 N ILE A 8 13.504 10.914 3.525 1.00 0.00 N ATOM 112 CA ILE A 8 14.848 10.460 3.166 1.00 0.00 C ATOM 113 C ILE A 8 15.607 11.562 2.407 1.00 0.00 C ATOM 114 O ILE A 8 14.988 12.279 1.619 1.00 0.00 O ATOM 115 CB ILE A 8 14.831 9.135 2.356 1.00 0.00 C ATOM 116 CG1 ILE A 8 14.467 9.324 0.868 1.00 0.00 C ATOM 117 CG2 ILE A 8 13.867 8.121 2.984 1.00 0.00 C ATOM 118 CD1 ILE A 8 13.056 9.894 0.693 1.00 0.00 C ATOM 0 H ILE A 8 12.764 10.573 2.911 1.00 0.00 H new ATOM 0 HA ILE A 8 15.375 10.250 4.097 1.00 0.00 H new ATOM 0 HB ILE A 8 15.853 8.758 2.396 1.00 0.00 H new ATOM 0 HG12 ILE A 8 15.189 9.993 0.400 1.00 0.00 H new ATOM 0 HG13 ILE A 8 14.538 8.366 0.352 1.00 0.00 H new ATOM 0 HG21 ILE A 8 13.873 7.202 2.398 1.00 0.00 H new ATOM 0 HG22 ILE A 8 14.182 7.903 4.004 1.00 0.00 H new ATOM 0 HG23 ILE A 8 12.859 8.536 2.996 1.00 0.00 H new ATOM 0 HD11 ILE A 8 12.840 10.011 -0.369 1.00 0.00 H new ATOM 0 HD12 ILE A 8 12.331 9.213 1.138 1.00 0.00 H new ATOM 0 HD13 ILE A 8 12.992 10.864 1.186 1.00 0.00 H new ATOM 130 N PRO A 9 16.901 11.730 2.611 1.00 0.00 N ATOM 131 CA PRO A 9 17.689 12.722 1.813 1.00 0.00 C ATOM 132 C PRO A 9 17.748 12.309 0.344 1.00 0.00 C ATOM 133 O PRO A 9 17.740 11.120 0.027 1.00 0.00 O ATOM 134 CB PRO A 9 19.090 12.727 2.443 1.00 0.00 C ATOM 135 CG PRO A 9 18.969 11.985 3.731 1.00 0.00 C ATOM 136 CD PRO A 9 17.772 11.049 3.588 1.00 0.00 C ATOM 0 HA PRO A 9 17.236 13.713 1.833 1.00 0.00 H new ATOM 0 HB2 PRO A 9 19.815 12.248 1.784 1.00 0.00 H new ATOM 0 HB3 PRO A 9 19.437 13.746 2.612 1.00 0.00 H new ATOM 0 HG2 PRO A 9 19.878 11.421 3.940 1.00 0.00 H new ATOM 0 HG3 PRO A 9 18.824 12.675 4.563 1.00 0.00 H new ATOM 0 HD2 PRO A 9 18.076 10.064 3.233 1.00 0.00 H new ATOM 0 HD3 PRO A 9 17.264 10.902 4.541 1.00 0.00 H new ATOM 144 N PHE A 10 17.806 13.292 -0.550 1.00 0.00 N ATOM 145 CA PHE A 10 17.705 13.012 -1.979 1.00 0.00 C ATOM 146 C PHE A 10 18.765 11.991 -2.417 1.00 0.00 C ATOM 147 O PHE A 10 19.877 12.002 -1.888 1.00 0.00 O ATOM 148 CB PHE A 10 17.885 14.306 -2.775 1.00 0.00 C ATOM 149 CG PHE A 10 16.900 15.387 -2.397 1.00 0.00 C ATOM 150 CD1 PHE A 10 17.215 16.298 -1.382 1.00 0.00 C ATOM 151 CD2 PHE A 10 15.672 15.478 -3.062 1.00 0.00 C ATOM 152 CE1 PHE A 10 16.301 17.299 -1.031 1.00 0.00 C ATOM 153 CE2 PHE A 10 14.759 16.479 -2.712 1.00 0.00 C ATOM 154 CZ PHE A 10 15.073 17.390 -1.697 1.00 0.00 C ATOM 0 H PHE A 10 17.921 14.278 -0.315 1.00 0.00 H new ATOM 0 HA PHE A 10 16.718 12.593 -2.174 1.00 0.00 H new ATOM 0 HB2 PHE A 10 18.898 14.679 -2.623 1.00 0.00 H new ATOM 0 HB3 PHE A 10 17.782 14.087 -3.838 1.00 0.00 H new ATOM 0 HD1 PHE A 10 18.163 16.229 -0.870 1.00 0.00 H new ATOM 0 HD2 PHE A 10 15.429 14.776 -3.845 1.00 0.00 H new ATOM 0 HE1 PHE A 10 16.543 18.001 -0.247 1.00 0.00 H new ATOM 0 HE2 PHE A 10 13.811 16.549 -3.225 1.00 0.00 H new ATOM 0 HZ PHE A 10 14.368 18.163 -1.428 1.00 0.00 H new ATOM 164 N PRO A 11 18.464 11.115 -3.356 1.00 0.00 N ATOM 165 CA PRO A 11 19.431 10.044 -3.768 1.00 0.00 C ATOM 166 C PRO A 11 20.820 10.489 -4.277 1.00 0.00 C ATOM 167 O PRO A 11 21.750 9.693 -4.125 1.00 0.00 O ATOM 168 CB PRO A 11 18.686 9.252 -4.854 1.00 0.00 C ATOM 169 CG PRO A 11 17.611 10.154 -5.349 1.00 0.00 C ATOM 170 CD PRO A 11 17.232 11.044 -4.170 1.00 0.00 C ATOM 0 HA PRO A 11 19.700 9.475 -2.878 1.00 0.00 H new ATOM 0 HB2 PRO A 11 19.360 8.967 -5.662 1.00 0.00 H new ATOM 0 HB3 PRO A 11 18.267 8.331 -4.448 1.00 0.00 H new ATOM 0 HG2 PRO A 11 17.960 10.751 -6.192 1.00 0.00 H new ATOM 0 HG3 PRO A 11 16.751 9.582 -5.698 1.00 0.00 H new ATOM 0 HD2 PRO A 11 16.918 12.033 -4.503 1.00 0.00 H new ATOM 0 HD3 PRO A 11 16.404 10.621 -3.602 1.00 0.00 H new ATOM 178 N PRO A 12 21.028 11.661 -4.867 1.00 0.00 N ATOM 179 CA PRO A 12 22.375 12.005 -5.437 1.00 0.00 C ATOM 180 C PRO A 12 23.512 11.925 -4.418 1.00 0.00 C ATOM 181 O PRO A 12 24.657 11.693 -4.791 1.00 0.00 O ATOM 182 CB PRO A 12 22.229 13.435 -5.961 1.00 0.00 C ATOM 183 CG PRO A 12 20.771 13.620 -6.185 1.00 0.00 C ATOM 184 CD PRO A 12 20.076 12.760 -5.134 1.00 0.00 C ATOM 0 HA PRO A 12 22.648 11.287 -6.210 1.00 0.00 H new ATOM 0 HB2 PRO A 12 22.612 14.159 -5.242 1.00 0.00 H new ATOM 0 HB3 PRO A 12 22.790 13.575 -6.885 1.00 0.00 H new ATOM 0 HG2 PRO A 12 20.489 14.668 -6.081 1.00 0.00 H new ATOM 0 HG3 PRO A 12 20.488 13.312 -7.192 1.00 0.00 H new ATOM 0 HD2 PRO A 12 19.865 13.331 -4.230 1.00 0.00 H new ATOM 0 HD3 PRO A 12 19.123 12.379 -5.500 1.00 0.00 H new ATOM 192 N THR A 13 23.197 12.101 -3.139 1.00 0.00 N ATOM 193 CA THR A 13 24.230 12.094 -2.100 1.00 0.00 C ATOM 194 C THR A 13 25.041 10.791 -2.083 1.00 0.00 C ATOM 195 O THR A 13 26.184 10.763 -1.609 1.00 0.00 O ATOM 196 CB THR A 13 23.577 12.302 -0.731 1.00 0.00 C ATOM 197 OG1 THR A 13 22.755 13.460 -0.773 1.00 0.00 O ATOM 198 CG2 THR A 13 24.658 12.484 0.337 1.00 0.00 C ATOM 0 H THR A 13 22.248 12.249 -2.796 1.00 0.00 H new ATOM 0 HA THR A 13 24.922 12.906 -2.325 1.00 0.00 H new ATOM 0 HB THR A 13 22.971 11.430 -0.484 1.00 0.00 H new ATOM 0 HG1 THR A 13 22.334 13.594 0.102 1.00 0.00 H new ATOM 0 HG21 THR A 13 24.188 12.632 1.309 1.00 0.00 H new ATOM 0 HG22 THR A 13 25.290 11.596 0.370 1.00 0.00 H new ATOM 0 HG23 THR A 13 25.268 13.354 0.093 1.00 0.00 H new ATOM 206 N SER A 14 24.452 9.702 -2.571 1.00 0.00 N ATOM 207 CA SER A 14 25.079 8.396 -2.439 1.00 0.00 C ATOM 208 C SER A 14 26.465 8.377 -3.075 1.00 0.00 C ATOM 209 O SER A 14 27.362 7.694 -2.574 1.00 0.00 O ATOM 210 CB SER A 14 24.202 7.329 -3.096 1.00 0.00 C ATOM 211 OG SER A 14 22.897 7.390 -2.538 1.00 0.00 O ATOM 0 H SER A 14 23.554 9.700 -3.054 1.00 0.00 H new ATOM 0 HA SER A 14 25.187 8.183 -1.376 1.00 0.00 H new ATOM 0 HB2 SER A 14 24.158 7.490 -4.173 1.00 0.00 H new ATOM 0 HB3 SER A 14 24.632 6.340 -2.939 1.00 0.00 H new ATOM 0 HG SER A 14 22.382 8.092 -2.987 1.00 0.00 H new ATOM 217 N ILE A 15 26.657 9.131 -4.165 1.00 0.00 N ATOM 218 CA ILE A 15 27.971 9.130 -4.814 1.00 0.00 C ATOM 219 C ILE A 15 29.056 9.611 -3.848 1.00 0.00 C ATOM 220 O ILE A 15 30.188 9.120 -3.882 1.00 0.00 O ATOM 221 CB ILE A 15 27.975 9.974 -6.104 1.00 0.00 C ATOM 222 CG1 ILE A 15 27.839 11.473 -5.798 1.00 0.00 C ATOM 223 CG2 ILE A 15 26.823 9.535 -7.014 1.00 0.00 C ATOM 224 CD1 ILE A 15 28.011 12.284 -7.085 1.00 0.00 C ATOM 0 H ILE A 15 25.952 9.725 -4.600 1.00 0.00 H new ATOM 0 HA ILE A 15 28.192 8.101 -5.097 1.00 0.00 H new ATOM 0 HB ILE A 15 28.930 9.813 -6.605 1.00 0.00 H new ATOM 0 HG12 ILE A 15 26.863 11.676 -5.357 1.00 0.00 H new ATOM 0 HG13 ILE A 15 28.588 11.773 -5.066 1.00 0.00 H new ATOM 0 HG21 ILE A 15 26.830 10.134 -7.924 1.00 0.00 H new ATOM 0 HG22 ILE A 15 26.943 8.483 -7.271 1.00 0.00 H new ATOM 0 HG23 ILE A 15 25.875 9.675 -6.494 1.00 0.00 H new ATOM 0 HD11 ILE A 15 27.913 13.346 -6.861 1.00 0.00 H new ATOM 0 HD12 ILE A 15 28.997 12.091 -7.508 1.00 0.00 H new ATOM 0 HD13 ILE A 15 27.245 11.993 -7.804 1.00 0.00 H new ATOM 236 N LEU A 16 28.707 10.550 -2.965 1.00 0.00 N ATOM 237 CA LEU A 16 29.657 10.986 -1.946 1.00 0.00 C ATOM 238 C LEU A 16 30.062 9.821 -1.047 1.00 0.00 C ATOM 239 O LEU A 16 31.226 9.702 -0.654 1.00 0.00 O ATOM 240 CB LEU A 16 29.035 12.098 -1.098 1.00 0.00 C ATOM 241 CG LEU A 16 30.091 12.667 -0.150 1.00 0.00 C ATOM 242 CD1 LEU A 16 31.123 13.460 -0.955 1.00 0.00 C ATOM 243 CD2 LEU A 16 29.419 13.595 0.864 1.00 0.00 C ATOM 0 H LEU A 16 27.798 11.011 -2.936 1.00 0.00 H new ATOM 0 HA LEU A 16 30.548 11.364 -2.447 1.00 0.00 H new ATOM 0 HB2 LEU A 16 28.646 12.887 -1.742 1.00 0.00 H new ATOM 0 HB3 LEU A 16 28.192 11.707 -0.528 1.00 0.00 H new ATOM 0 HG LEU A 16 30.586 11.850 0.375 1.00 0.00 H new ATOM 0 HD11 LEU A 16 31.877 13.866 -0.280 1.00 0.00 H new ATOM 0 HD12 LEU A 16 31.602 12.802 -1.680 1.00 0.00 H new ATOM 0 HD13 LEU A 16 30.626 14.277 -1.479 1.00 0.00 H new ATOM 0 HD21 LEU A 16 30.171 14.001 1.540 1.00 0.00 H new ATOM 0 HD22 LEU A 16 28.925 14.412 0.338 1.00 0.00 H new ATOM 0 HD23 LEU A 16 28.681 13.034 1.437 1.00 0.00 H new ATOM 255 N LEU A 17 29.108 8.933 -0.755 1.00 0.00 N ATOM 256 CA LEU A 17 29.438 7.741 0.025 1.00 0.00 C ATOM 257 C LEU A 17 30.475 6.884 -0.697 1.00 0.00 C ATOM 258 O LEU A 17 31.362 6.301 -0.068 1.00 0.00 O ATOM 259 CB LEU A 17 28.180 6.911 0.298 1.00 0.00 C ATOM 260 CG LEU A 17 27.122 7.775 0.993 1.00 0.00 C ATOM 261 CD1 LEU A 17 25.836 6.964 1.168 1.00 0.00 C ATOM 262 CD2 LEU A 17 27.633 8.209 2.369 1.00 0.00 C ATOM 0 H LEU A 17 28.131 9.012 -1.037 1.00 0.00 H new ATOM 0 HA LEU A 17 29.860 8.071 0.974 1.00 0.00 H new ATOM 0 HB2 LEU A 17 27.783 6.519 -0.638 1.00 0.00 H new ATOM 0 HB3 LEU A 17 28.429 6.053 0.923 1.00 0.00 H new ATOM 0 HG LEU A 17 26.922 8.656 0.384 1.00 0.00 H new ATOM 0 HD11 LEU A 17 25.083 7.578 1.662 1.00 0.00 H new ATOM 0 HD12 LEU A 17 25.466 6.653 0.191 1.00 0.00 H new ATOM 0 HD13 LEU A 17 26.041 6.083 1.776 1.00 0.00 H new ATOM 0 HD21 LEU A 17 26.878 8.823 2.860 1.00 0.00 H new ATOM 0 HD22 LEU A 17 27.835 7.327 2.977 1.00 0.00 H new ATOM 0 HD23 LEU A 17 28.550 8.786 2.251 1.00 0.00 H new ATOM 274 N LEU A 18 30.387 6.834 -2.030 1.00 0.00 N ATOM 275 CA LEU A 18 31.387 6.104 -2.806 1.00 0.00 C ATOM 276 C LEU A 18 32.782 6.689 -2.601 1.00 0.00 C ATOM 277 O LEU A 18 33.771 5.954 -2.557 1.00 0.00 O ATOM 278 CB LEU A 18 31.038 6.132 -4.297 1.00 0.00 C ATOM 279 CG LEU A 18 29.634 5.561 -4.513 1.00 0.00 C ATOM 280 CD1 LEU A 18 29.252 5.699 -5.989 1.00 0.00 C ATOM 281 CD2 LEU A 18 29.618 4.079 -4.127 1.00 0.00 C ATOM 0 H LEU A 18 29.652 7.279 -2.580 1.00 0.00 H new ATOM 0 HA LEU A 18 31.385 5.073 -2.453 1.00 0.00 H new ATOM 0 HB2 LEU A 18 31.086 7.154 -4.672 1.00 0.00 H new ATOM 0 HB3 LEU A 18 31.767 5.551 -4.861 1.00 0.00 H new ATOM 0 HG LEU A 18 28.922 6.108 -3.894 1.00 0.00 H new ATOM 0 HD11 LEU A 18 28.253 5.293 -6.146 1.00 0.00 H new ATOM 0 HD12 LEU A 18 29.264 6.752 -6.271 1.00 0.00 H new ATOM 0 HD13 LEU A 18 29.967 5.150 -6.603 1.00 0.00 H new ATOM 0 HD21 LEU A 18 28.618 3.674 -4.281 1.00 0.00 H new ATOM 0 HD22 LEU A 18 30.330 3.534 -4.747 1.00 0.00 H new ATOM 0 HD23 LEU A 18 29.895 3.973 -3.078 1.00 0.00 H new ATOM 293 N LEU A 19 32.858 8.012 -2.441 1.00 0.00 N ATOM 294 CA LEU A 19 34.139 8.646 -2.137 1.00 0.00 C ATOM 295 C LEU A 19 34.719 8.111 -0.827 1.00 0.00 C ATOM 296 O LEU A 19 35.931 7.929 -0.703 1.00 0.00 O ATOM 297 CB LEU A 19 33.962 10.162 -2.033 1.00 0.00 C ATOM 298 CG LEU A 19 35.328 10.837 -1.881 1.00 0.00 C ATOM 299 CD1 LEU A 19 36.092 10.765 -3.206 1.00 0.00 C ATOM 300 CD2 LEU A 19 35.122 12.303 -1.486 1.00 0.00 C ATOM 0 H LEU A 19 32.067 8.651 -2.515 1.00 0.00 H new ATOM 0 HA LEU A 19 34.831 8.412 -2.946 1.00 0.00 H new ATOM 0 HB2 LEU A 19 33.457 10.540 -2.922 1.00 0.00 H new ATOM 0 HB3 LEU A 19 33.329 10.405 -1.179 1.00 0.00 H new ATOM 0 HG LEU A 19 35.904 10.325 -1.110 1.00 0.00 H new ATOM 0 HD11 LEU A 19 37.063 11.247 -3.093 1.00 0.00 H new ATOM 0 HD12 LEU A 19 36.235 9.722 -3.487 1.00 0.00 H new ATOM 0 HD13 LEU A 19 35.522 11.275 -3.983 1.00 0.00 H new ATOM 0 HD21 LEU A 19 36.091 12.790 -1.376 1.00 0.00 H new ATOM 0 HD22 LEU A 19 34.546 12.811 -2.260 1.00 0.00 H new ATOM 0 HD23 LEU A 19 34.582 12.353 -0.541 1.00 0.00 H new ATOM 312 N ALA A 20 33.842 7.802 0.128 1.00 0.00 N ATOM 313 CA ALA A 20 34.291 7.208 1.382 1.00 0.00 C ATOM 314 C ALA A 20 34.958 5.859 1.136 1.00 0.00 C ATOM 315 O ALA A 20 35.983 5.535 1.742 1.00 0.00 O ATOM 316 CB ALA A 20 33.103 7.023 2.329 1.00 0.00 C ATOM 0 H ALA A 20 32.835 7.950 0.058 1.00 0.00 H new ATOM 0 HA ALA A 20 35.019 7.881 1.835 1.00 0.00 H new ATOM 0 HB1 ALA A 20 33.448 6.579 3.263 1.00 0.00 H new ATOM 0 HB2 ALA A 20 32.647 7.992 2.534 1.00 0.00 H new ATOM 0 HB3 ALA A 20 32.367 6.367 1.865 1.00 0.00 H new ATOM 322 N CYS A 21 34.391 5.085 0.213 1.00 0.00 N ATOM 323 CA CYS A 21 34.976 3.791 -0.120 1.00 0.00 C ATOM 324 C CYS A 21 36.391 3.963 -0.661 1.00 0.00 C ATOM 325 O CYS A 21 37.300 3.202 -0.318 1.00 0.00 O ATOM 326 CB CYS A 21 34.116 3.082 -1.166 1.00 0.00 C ATOM 327 SG CYS A 21 32.471 2.765 -0.480 1.00 0.00 S ATOM 0 H CYS A 21 33.547 5.325 -0.306 1.00 0.00 H new ATOM 0 HA CYS A 21 35.016 3.190 0.789 1.00 0.00 H new ATOM 0 HB2 CYS A 21 34.036 3.696 -2.063 1.00 0.00 H new ATOM 0 HB3 CYS A 21 34.585 2.144 -1.463 1.00 0.00 H new ATOM 0 HG CYS A 21 31.738 2.164 -1.370 1.00 0.00 H new ATOM 333 N ILE A 22 36.581 4.984 -1.496 1.00 0.00 N ATOM 334 CA ILE A 22 37.905 5.233 -2.055 1.00 0.00 C ATOM 335 C ILE A 22 38.921 5.508 -0.945 1.00 0.00 C ATOM 336 O ILE A 22 40.078 5.089 -1.041 1.00 0.00 O ATOM 337 CB ILE A 22 37.840 6.414 -3.036 1.00 0.00 C ATOM 338 CG1 ILE A 22 36.842 6.086 -4.152 1.00 0.00 C ATOM 339 CG2 ILE A 22 39.216 6.666 -3.662 1.00 0.00 C ATOM 340 CD1 ILE A 22 36.633 7.314 -5.041 1.00 0.00 C ATOM 0 H ILE A 22 35.855 5.636 -1.793 1.00 0.00 H new ATOM 0 HA ILE A 22 38.232 4.343 -2.593 1.00 0.00 H new ATOM 0 HB ILE A 22 37.525 7.305 -2.493 1.00 0.00 H new ATOM 0 HG12 ILE A 22 37.212 5.253 -4.749 1.00 0.00 H new ATOM 0 HG13 ILE A 22 35.891 5.772 -3.721 1.00 0.00 H new ATOM 0 HG21 ILE A 22 39.153 7.506 -4.354 1.00 0.00 H new ATOM 0 HG22 ILE A 22 39.936 6.897 -2.877 1.00 0.00 H new ATOM 0 HG23 ILE A 22 39.539 5.775 -4.201 1.00 0.00 H new ATOM 0 HD11 ILE A 22 35.923 7.074 -5.832 1.00 0.00 H new ATOM 0 HD12 ILE A 22 36.243 8.136 -4.440 1.00 0.00 H new ATOM 0 HD13 ILE A 22 37.584 7.608 -5.485 1.00 0.00 H new ATOM 352 N PHE A 23 38.487 6.181 0.123 1.00 0.00 N ATOM 353 CA PHE A 23 39.380 6.394 1.260 1.00 0.00 C ATOM 354 C PHE A 23 39.824 5.067 1.867 1.00 0.00 C ATOM 355 O PHE A 23 40.972 4.928 2.299 1.00 0.00 O ATOM 356 CB PHE A 23 38.698 7.251 2.328 1.00 0.00 C ATOM 357 CG PHE A 23 38.660 8.721 1.984 1.00 0.00 C ATOM 358 CD1 PHE A 23 38.218 9.133 0.722 1.00 0.00 C ATOM 359 CD2 PHE A 23 39.063 9.672 2.930 1.00 0.00 C ATOM 360 CE1 PHE A 23 38.180 10.496 0.403 1.00 0.00 C ATOM 361 CE2 PHE A 23 39.025 11.035 2.611 1.00 0.00 C ATOM 362 CZ PHE A 23 38.583 11.447 1.348 1.00 0.00 C ATOM 0 H PHE A 23 37.552 6.576 0.223 1.00 0.00 H new ATOM 0 HA PHE A 23 40.262 6.919 0.894 1.00 0.00 H new ATOM 0 HB2 PHE A 23 37.679 6.893 2.474 1.00 0.00 H new ATOM 0 HB3 PHE A 23 39.220 7.121 3.276 1.00 0.00 H new ATOM 0 HD1 PHE A 23 37.906 8.399 -0.007 1.00 0.00 H new ATOM 0 HD2 PHE A 23 39.403 9.354 3.905 1.00 0.00 H new ATOM 0 HE1 PHE A 23 37.840 10.813 -0.572 1.00 0.00 H new ATOM 0 HE2 PHE A 23 39.337 11.769 3.340 1.00 0.00 H new ATOM 0 HZ PHE A 23 38.553 12.498 1.103 1.00 0.00 H new ATOM 372 N LEU A 24 38.930 4.074 1.866 1.00 0.00 N ATOM 373 CA LEU A 24 39.311 2.749 2.351 1.00 0.00 C ATOM 374 C LEU A 24 40.452 2.170 1.519 1.00 0.00 C ATOM 375 O LEU A 24 41.350 1.510 2.049 1.00 0.00 O ATOM 376 CB LEU A 24 38.113 1.794 2.310 1.00 0.00 C ATOM 377 CG LEU A 24 36.946 2.380 3.109 1.00 0.00 C ATOM 378 CD1 LEU A 24 35.725 1.469 2.971 1.00 0.00 C ATOM 379 CD2 LEU A 24 37.333 2.480 4.587 1.00 0.00 C ATOM 0 H LEU A 24 37.966 4.159 1.545 1.00 0.00 H new ATOM 0 HA LEU A 24 39.647 2.858 3.382 1.00 0.00 H new ATOM 0 HB2 LEU A 24 37.808 1.625 1.277 1.00 0.00 H new ATOM 0 HB3 LEU A 24 38.396 0.825 2.722 1.00 0.00 H new ATOM 0 HG LEU A 24 36.710 3.373 2.725 1.00 0.00 H new ATOM 0 HD11 LEU A 24 34.894 1.886 3.540 1.00 0.00 H new ATOM 0 HD12 LEU A 24 35.444 1.394 1.920 1.00 0.00 H new ATOM 0 HD13 LEU A 24 35.966 0.477 3.354 1.00 0.00 H new ATOM 0 HD21 LEU A 24 36.501 2.897 5.154 1.00 0.00 H new ATOM 0 HD22 LEU A 24 37.570 1.487 4.969 1.00 0.00 H new ATOM 0 HD23 LEU A 24 38.204 3.127 4.692 1.00 0.00 H new ATOM 391 N ILE A 25 40.442 2.452 0.214 1.00 0.00 N ATOM 392 CA ILE A 25 41.555 2.027 -0.633 1.00 0.00 C ATOM 393 C ILE A 25 42.864 2.662 -0.157 1.00 0.00 C ATOM 394 O ILE A 25 43.921 2.025 -0.183 1.00 0.00 O ATOM 395 CB ILE A 25 41.292 2.404 -2.097 1.00 0.00 C ATOM 396 CG1 ILE A 25 39.963 1.794 -2.555 1.00 0.00 C ATOM 397 CG2 ILE A 25 42.417 1.863 -2.985 1.00 0.00 C ATOM 398 CD1 ILE A 25 39.613 2.316 -3.950 1.00 0.00 C ATOM 0 H ILE A 25 39.698 2.958 -0.267 1.00 0.00 H new ATOM 0 HA ILE A 25 41.644 0.943 -0.560 1.00 0.00 H new ATOM 0 HB ILE A 25 41.250 3.490 -2.179 1.00 0.00 H new ATOM 0 HG12 ILE A 25 40.036 0.707 -2.570 1.00 0.00 H new ATOM 0 HG13 ILE A 25 39.172 2.050 -1.851 1.00 0.00 H new ATOM 0 HG21 ILE A 25 42.224 2.134 -4.023 1.00 0.00 H new ATOM 0 HG22 ILE A 25 43.368 2.292 -2.669 1.00 0.00 H new ATOM 0 HG23 ILE A 25 42.461 0.778 -2.896 1.00 0.00 H new ATOM 0 HD11 ILE A 25 38.668 1.881 -4.275 1.00 0.00 H new ATOM 0 HD12 ILE A 25 39.522 3.402 -3.920 1.00 0.00 H new ATOM 0 HD13 ILE A 25 40.400 2.037 -4.651 1.00 0.00 H new ATOM 410 N LYS A 26 42.788 3.908 0.319 1.00 0.00 N ATOM 411 CA LYS A 26 43.972 4.551 0.879 1.00 0.00 C ATOM 412 C LYS A 26 44.516 3.764 2.068 1.00 0.00 C ATOM 413 O LYS A 26 45.730 3.673 2.261 1.00 0.00 O ATOM 414 CB LYS A 26 43.632 5.975 1.325 1.00 0.00 C ATOM 415 CG LYS A 26 44.924 6.749 1.594 1.00 0.00 C ATOM 416 CD LYS A 26 44.616 7.980 2.449 1.00 0.00 C ATOM 417 CE LYS A 26 43.849 9.006 1.611 1.00 0.00 C ATOM 418 NZ LYS A 26 44.703 9.461 0.479 1.00 0.00 N ATOM 0 H LYS A 26 41.941 4.476 0.327 1.00 0.00 H new ATOM 0 HA LYS A 26 44.737 4.580 0.103 1.00 0.00 H new ATOM 0 HB2 LYS A 26 43.048 6.479 0.555 1.00 0.00 H new ATOM 0 HB3 LYS A 26 43.018 5.948 2.225 1.00 0.00 H new ATOM 0 HG2 LYS A 26 45.643 6.109 2.105 1.00 0.00 H new ATOM 0 HG3 LYS A 26 45.381 7.053 0.652 1.00 0.00 H new ATOM 0 HD2 LYS A 26 44.027 7.693 3.320 1.00 0.00 H new ATOM 0 HD3 LYS A 26 45.542 8.418 2.821 1.00 0.00 H new ATOM 0 HE2 LYS A 26 42.928 8.565 1.231 1.00 0.00 H new ATOM 0 HE3 LYS A 26 43.564 9.857 2.230 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 44.698 10.500 0.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 45.677 9.125 0.622 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 44.331 9.076 -0.413 1.00 0.00 H new ATOM 432 N ILE A 27 43.615 3.162 2.850 1.00 0.00 N ATOM 433 CA ILE A 27 44.053 2.318 3.959 1.00 0.00 C ATOM 434 C ILE A 27 44.881 1.137 3.450 1.00 0.00 C ATOM 435 O ILE A 27 45.855 0.733 4.088 1.00 0.00 O ATOM 436 CB ILE A 27 42.847 1.803 4.756 1.00 0.00 C ATOM 437 CG1 ILE A 27 41.999 2.986 5.232 1.00 0.00 C ATOM 438 CG2 ILE A 27 43.329 1.021 5.983 1.00 0.00 C ATOM 439 CD1 ILE A 27 40.705 2.467 5.862 1.00 0.00 C ATOM 0 H ILE A 27 42.604 3.241 2.739 1.00 0.00 H new ATOM 0 HA ILE A 27 44.677 2.925 4.615 1.00 0.00 H new ATOM 0 HB ILE A 27 42.253 1.153 4.113 1.00 0.00 H new ATOM 0 HG12 ILE A 27 42.557 3.578 5.957 1.00 0.00 H new ATOM 0 HG13 ILE A 27 41.769 3.643 4.393 1.00 0.00 H new ATOM 0 HG21 ILE A 27 42.468 0.658 6.544 1.00 0.00 H new ATOM 0 HG22 ILE A 27 43.935 0.174 5.660 1.00 0.00 H new ATOM 0 HG23 ILE A 27 43.928 1.674 6.618 1.00 0.00 H new ATOM 0 HD11 ILE A 27 40.102 3.309 6.201 1.00 0.00 H new ATOM 0 HD12 ILE A 27 40.145 1.894 5.123 1.00 0.00 H new ATOM 0 HD13 ILE A 27 40.945 1.828 6.712 1.00 0.00 H new ATOM 451 N LEU A 28 44.511 0.606 2.282 1.00 0.00 N ATOM 452 CA LEU A 28 45.287 -0.480 1.690 1.00 0.00 C ATOM 453 C LEU A 28 46.727 -0.049 1.415 1.00 0.00 C ATOM 454 O LEU A 28 47.654 -0.851 1.520 1.00 0.00 O ATOM 455 CB LEU A 28 44.639 -0.950 0.384 1.00 0.00 C ATOM 456 CG LEU A 28 43.189 -1.372 0.640 1.00 0.00 C ATOM 457 CD1 LEU A 28 42.527 -1.744 -0.688 1.00 0.00 C ATOM 458 CD2 LEU A 28 43.163 -2.588 1.570 1.00 0.00 C ATOM 0 H LEU A 28 43.699 0.903 1.741 1.00 0.00 H new ATOM 0 HA LEU A 28 45.301 -1.301 2.406 1.00 0.00 H new ATOM 0 HB2 LEU A 28 44.668 -0.149 -0.355 1.00 0.00 H new ATOM 0 HB3 LEU A 28 45.202 -1.786 -0.030 1.00 0.00 H new ATOM 0 HG LEU A 28 42.650 -0.546 1.104 1.00 0.00 H new ATOM 0 HD11 LEU A 28 41.495 -2.045 -0.508 1.00 0.00 H new ATOM 0 HD12 LEU A 28 42.543 -0.883 -1.356 1.00 0.00 H new ATOM 0 HD13 LEU A 28 43.071 -2.570 -1.147 1.00 0.00 H new ATOM 0 HD21 LEU A 28 42.130 -2.886 1.750 1.00 0.00 H new ATOM 0 HD22 LEU A 28 43.703 -3.413 1.105 1.00 0.00 H new ATOM 0 HD23 LEU A 28 43.637 -2.332 2.517 1.00 0.00 H new ATOM 470 N ALA A 29 46.908 1.221 1.059 1.00 0.00 N ATOM 471 CA ALA A 29 48.253 1.767 0.898 1.00 0.00 C ATOM 472 C ALA A 29 49.011 1.778 2.222 1.00 0.00 C ATOM 473 O ALA A 29 50.206 1.474 2.276 1.00 0.00 O ATOM 474 CB ALA A 29 48.171 3.193 0.347 1.00 0.00 C ATOM 0 H ALA A 29 46.153 1.882 0.879 1.00 0.00 H new ATOM 0 HA ALA A 29 48.793 1.128 0.199 1.00 0.00 H new ATOM 0 HB1 ALA A 29 49.177 3.596 0.229 1.00 0.00 H new ATOM 0 HB2 ALA A 29 47.669 3.181 -0.620 1.00 0.00 H new ATOM 0 HB3 ALA A 29 47.609 3.819 1.040 1.00 0.00 H new ATOM 480 N ALA A 30 48.301 2.112 3.297 1.00 0.00 N ATOM 481 CA ALA A 30 48.933 2.178 4.611 1.00 0.00 C ATOM 482 C ALA A 30 49.508 0.825 5.013 1.00 0.00 C ATOM 483 O ALA A 30 50.581 0.753 5.613 1.00 0.00 O ATOM 484 CB ALA A 30 47.913 2.629 5.657 1.00 0.00 C ATOM 0 H ALA A 30 47.306 2.337 3.286 1.00 0.00 H new ATOM 0 HA ALA A 30 49.749 2.898 4.557 1.00 0.00 H new ATOM 0 HB1 ALA A 30 48.392 2.676 6.635 1.00 0.00 H new ATOM 0 HB2 ALA A 30 47.532 3.615 5.392 1.00 0.00 H new ATOM 0 HB3 ALA A 30 47.088 1.918 5.691 1.00 0.00 H new ATOM 490 N SER A 31 48.808 -0.250 4.654 1.00 0.00 N ATOM 491 CA SER A 31 49.299 -1.589 4.964 1.00 0.00 C ATOM 492 C SER A 31 50.655 -1.843 4.309 1.00 0.00 C ATOM 493 O SER A 31 51.525 -2.492 4.896 1.00 0.00 O ATOM 494 CB SER A 31 48.297 -2.638 4.480 1.00 0.00 C ATOM 495 OG SER A 31 48.335 -2.700 3.061 1.00 0.00 O ATOM 0 H SER A 31 47.917 -0.222 4.158 1.00 0.00 H new ATOM 0 HA SER A 31 49.416 -1.663 6.045 1.00 0.00 H new ATOM 0 HB2 SER A 31 48.538 -3.612 4.905 1.00 0.00 H new ATOM 0 HB3 SER A 31 47.293 -2.382 4.818 1.00 0.00 H new ATOM 0 HG SER A 31 47.694 -2.059 2.688 1.00 0.00 H new ATOM 501 N ALA A 32 50.857 -1.291 3.111 1.00 0.00 N ATOM 502 CA ALA A 32 52.125 -1.479 2.420 1.00 0.00 C ATOM 503 C ALA A 32 53.263 -0.865 3.225 1.00 0.00 C ATOM 504 O ALA A 32 54.313 -1.487 3.423 1.00 0.00 O ATOM 505 CB ALA A 32 52.067 -0.828 1.036 1.00 0.00 C ATOM 0 H ALA A 32 50.173 -0.723 2.611 1.00 0.00 H new ATOM 0 HA ALA A 32 52.305 -2.548 2.310 1.00 0.00 H new ATOM 0 HB1 ALA A 32 53.019 -0.973 0.526 1.00 0.00 H new ATOM 0 HB2 ALA A 32 51.269 -1.286 0.452 1.00 0.00 H new ATOM 0 HB3 ALA A 32 51.872 0.239 1.144 1.00 0.00 H new ATOM 511 N LEU A 33 53.038 0.351 3.719 1.00 0.00 N ATOM 512 CA LEU A 33 54.047 1.001 4.548 1.00 0.00 C ATOM 513 C LEU A 33 54.352 0.170 5.792 1.00 0.00 C ATOM 514 O LEU A 33 55.505 0.077 6.217 1.00 0.00 O ATOM 515 CB LEU A 33 53.551 2.393 4.954 1.00 0.00 C ATOM 516 CG LEU A 33 54.688 3.195 5.609 1.00 0.00 C ATOM 517 CD1 LEU A 33 54.489 4.691 5.337 1.00 0.00 C ATOM 518 CD2 LEU A 33 54.693 2.952 7.123 1.00 0.00 C ATOM 0 H LEU A 33 52.188 0.894 3.565 1.00 0.00 H new ATOM 0 HA LEU A 33 54.967 1.093 3.971 1.00 0.00 H new ATOM 0 HB2 LEU A 33 53.180 2.924 4.077 1.00 0.00 H new ATOM 0 HB3 LEU A 33 52.715 2.301 5.648 1.00 0.00 H new ATOM 0 HG LEU A 33 55.639 2.870 5.187 1.00 0.00 H new ATOM 0 HD11 LEU A 33 55.296 5.256 5.803 1.00 0.00 H new ATOM 0 HD12 LEU A 33 54.495 4.869 4.262 1.00 0.00 H new ATOM 0 HD13 LEU A 33 53.534 5.013 5.753 1.00 0.00 H new ATOM 0 HD21 LEU A 33 55.501 3.523 7.580 1.00 0.00 H new ATOM 0 HD22 LEU A 33 53.740 3.269 7.546 1.00 0.00 H new ATOM 0 HD23 LEU A 33 54.842 1.890 7.321 1.00 0.00 H new ATOM 530 N TRP A 34 53.326 -0.482 6.343 1.00 0.00 N ATOM 531 CA TRP A 34 53.538 -1.360 7.492 1.00 0.00 C ATOM 532 C TRP A 34 54.513 -2.489 7.164 1.00 0.00 C ATOM 533 O TRP A 34 55.287 -2.916 8.020 1.00 0.00 O ATOM 534 CB TRP A 34 52.206 -1.956 7.948 1.00 0.00 C ATOM 535 CG TRP A 34 52.302 -2.709 9.236 1.00 0.00 C ATOM 536 CD1 TRP A 34 52.300 -4.057 9.350 1.00 0.00 C ATOM 537 CD2 TRP A 34 52.413 -2.184 10.592 1.00 0.00 C ATOM 538 NE1 TRP A 34 52.403 -4.394 10.688 1.00 0.00 N ATOM 539 CE2 TRP A 34 52.475 -3.276 11.493 1.00 0.00 C ATOM 540 CE3 TRP A 34 52.464 -0.883 11.122 1.00 0.00 C ATOM 541 CZ2 TRP A 34 52.585 -3.079 12.872 1.00 0.00 C ATOM 542 CZ3 TRP A 34 52.574 -0.683 12.506 1.00 0.00 C ATOM 543 CH2 TRP A 34 52.634 -1.777 13.379 1.00 0.00 C ATOM 0 H TRP A 34 52.360 -0.421 6.020 1.00 0.00 H new ATOM 0 HA TRP A 34 53.969 -0.758 8.292 1.00 0.00 H new ATOM 0 HB2 TRP A 34 51.476 -1.154 8.058 1.00 0.00 H new ATOM 0 HB3 TRP A 34 51.831 -2.624 7.172 1.00 0.00 H new ATOM 0 HD1 TRP A 34 52.229 -4.756 8.530 1.00 0.00 H new ATOM 0 HE1 TRP A 34 52.423 -5.352 11.037 1.00 0.00 H new ATOM 0 HE3 TRP A 34 52.418 -0.032 10.459 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 52.632 -3.926 13.541 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 52.613 0.321 12.901 1.00 0.00 H new ATOM 0 HH2 TRP A 34 52.718 -1.615 14.443 1.00 0.00 H new ATOM 554 N ALA A 35 54.502 -2.946 5.912 1.00 0.00 N ATOM 555 CA ALA A 35 55.447 -3.972 5.486 1.00 0.00 C ATOM 556 C ALA A 35 56.881 -3.465 5.580 1.00 0.00 C ATOM 557 O ALA A 35 57.779 -4.168 6.053 1.00 0.00 O ATOM 558 CB ALA A 35 55.148 -4.391 4.045 1.00 0.00 C ATOM 0 H ALA A 35 53.859 -2.627 5.187 1.00 0.00 H new ATOM 0 HA ALA A 35 55.337 -4.831 6.148 1.00 0.00 H new ATOM 0 HB1 ALA A 35 55.858 -5.157 3.734 1.00 0.00 H new ATOM 0 HB2 ALA A 35 54.135 -4.789 3.984 1.00 0.00 H new ATOM 0 HB3 ALA A 35 55.238 -3.526 3.388 1.00 0.00 H new ATOM 564 N ALA A 36 57.079 -2.211 5.178 1.00 0.00 N ATOM 565 CA ALA A 36 58.414 -1.626 5.232 1.00 0.00 C ATOM 566 C ALA A 36 58.934 -1.602 6.664 1.00 0.00 C ATOM 567 O ALA A 36 60.109 -1.869 6.913 1.00 0.00 O ATOM 568 CB ALA A 36 58.380 -0.201 4.676 1.00 0.00 C ATOM 0 H ALA A 36 56.350 -1.594 4.820 1.00 0.00 H new ATOM 0 HA ALA A 36 59.083 -2.238 4.627 1.00 0.00 H new ATOM 0 HB1 ALA A 36 59.380 0.230 4.719 1.00 0.00 H new ATOM 0 HB2 ALA A 36 58.038 -0.222 3.641 1.00 0.00 H new ATOM 0 HB3 ALA A 36 57.697 0.406 5.271 1.00 0.00 H new ATOM 574 N ALA A 37 58.046 -1.289 7.606 1.00 0.00 N ATOM 575 CA ALA A 37 58.410 -1.319 9.019 1.00 0.00 C ATOM 576 C ALA A 37 58.775 -2.726 9.485 1.00 0.00 C ATOM 577 O ALA A 37 59.674 -2.894 10.318 1.00 0.00 O ATOM 578 CB ALA A 37 57.248 -0.792 9.863 1.00 0.00 C ATOM 0 H ALA A 37 57.081 -1.015 7.419 1.00 0.00 H new ATOM 0 HA ALA A 37 59.287 -0.685 9.146 1.00 0.00 H new ATOM 0 HB1 ALA A 37 57.524 -0.816 10.917 1.00 0.00 H new ATOM 0 HB2 ALA A 37 57.022 0.233 9.570 1.00 0.00 H new ATOM 0 HB3 ALA A 37 56.370 -1.417 9.703 1.00 0.00 H new ATOM 584 N TRP A 38 58.054 -3.720 8.958 1.00 0.00 N ATOM 585 CA TRP A 38 58.299 -5.119 9.305 1.00 0.00 C ATOM 586 C TRP A 38 59.730 -5.553 8.995 1.00 0.00 C ATOM 587 O TRP A 38 60.260 -6.446 9.659 1.00 0.00 O ATOM 588 CB TRP A 38 57.325 -6.019 8.543 1.00 0.00 C ATOM 589 CG TRP A 38 57.373 -7.449 8.978 1.00 0.00 C ATOM 590 CD1 TRP A 38 56.584 -7.997 9.931 1.00 0.00 C ATOM 591 CD2 TRP A 38 58.239 -8.519 8.499 1.00 0.00 C ATOM 592 NE1 TRP A 38 56.909 -9.334 10.067 1.00 0.00 N ATOM 593 CE2 TRP A 38 57.924 -9.705 9.207 1.00 0.00 C ATOM 594 CE3 TRP A 38 59.257 -8.577 7.531 1.00 0.00 C ATOM 595 CZ2 TRP A 38 58.595 -10.905 8.961 1.00 0.00 C ATOM 596 CZ3 TRP A 38 59.933 -9.781 7.281 1.00 0.00 C ATOM 597 CH2 TRP A 38 59.605 -10.942 7.993 1.00 0.00 C ATOM 0 H TRP A 38 57.296 -3.580 8.290 1.00 0.00 H new ATOM 0 HA TRP A 38 58.147 -5.215 10.380 1.00 0.00 H new ATOM 0 HB2 TRP A 38 56.312 -5.640 8.677 1.00 0.00 H new ATOM 0 HB3 TRP A 38 57.548 -5.963 7.478 1.00 0.00 H new ATOM 0 HD1 TRP A 38 55.824 -7.475 10.494 1.00 0.00 H new ATOM 0 HE1 TRP A 38 56.454 -9.969 10.723 1.00 0.00 H new ATOM 0 HE3 TRP A 38 59.521 -7.689 6.976 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 58.337 -11.797 9.513 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 60.712 -9.813 6.534 1.00 0.00 H new ATOM 0 HH2 TRP A 38 60.131 -11.864 7.795 1.00 0.00 H new ATOM 608 N HIS A 39 60.351 -4.930 7.995 1.00 0.00 N ATOM 609 CA HIS A 39 61.775 -5.141 7.769 1.00 0.00 C ATOM 610 C HIS A 39 62.557 -4.269 8.739 1.00 0.00 C ATOM 611 O HIS A 39 63.277 -4.771 9.603 1.00 0.00 O ATOM 612 CB HIS A 39 62.146 -4.782 6.330 1.00 0.00 C ATOM 613 CG HIS A 39 63.609 -4.961 6.028 1.00 0.00 C ATOM 614 ND1 HIS A 39 64.523 -3.928 6.164 1.00 0.00 N ATOM 615 CD2 HIS A 39 64.332 -6.047 5.600 1.00 0.00 C ATOM 616 CE1 HIS A 39 65.732 -4.409 5.823 1.00 0.00 C ATOM 617 NE2 HIS A 39 65.673 -5.696 5.471 1.00 0.00 N ATOM 0 H HIS A 39 59.900 -4.289 7.342 1.00 0.00 H new ATOM 0 HA HIS A 39 62.018 -6.191 7.932 1.00 0.00 H new ATOM 0 HB2 HIS A 39 61.563 -5.400 5.647 1.00 0.00 H new ATOM 0 HB3 HIS A 39 61.867 -3.746 6.138 1.00 0.00 H new ATOM 0 HD2 HIS A 39 63.923 -7.025 5.395 1.00 0.00 H new ATOM 0 HE1 HIS A 39 66.641 -3.825 5.833 1.00 0.00 H new ATOM 0 HE2 HIS A 39 66.444 -6.293 5.172 1.00 0.00 H new ATOM 625 N GLY A 40 62.412 -2.957 8.589 1.00 0.00 N ATOM 626 CA GLY A 40 62.857 -2.033 9.621 1.00 0.00 C ATOM 627 C GLY A 40 61.891 -0.860 9.745 1.00 0.00 C ATOM 628 O GLY A 40 61.633 -0.156 8.769 1.00 0.00 O ATOM 0 H GLY A 40 61.994 -2.514 7.771 1.00 0.00 H new ATOM 0 HA2 GLY A 40 62.930 -2.554 10.576 1.00 0.00 H new ATOM 0 HA3 GLY A 40 63.855 -1.665 9.382 1.00 0.00 H new ATOM 632 N GLN A 41 61.357 -0.649 10.944 1.00 0.00 N ATOM 633 CA GLN A 41 60.696 0.617 11.258 1.00 0.00 C ATOM 634 C GLN A 41 61.652 1.790 11.031 1.00 0.00 C ATOM 635 O GLN A 41 62.850 1.680 11.293 1.00 0.00 O ATOM 636 CB GLN A 41 60.200 0.602 12.709 1.00 0.00 C ATOM 637 CG GLN A 41 61.380 0.465 13.676 1.00 0.00 C ATOM 638 CD GLN A 41 60.875 0.422 15.114 1.00 0.00 C ATOM 639 OE1 GLN A 41 60.457 -0.630 15.596 1.00 0.00 O ATOM 640 NE2 GLN A 41 60.885 1.513 15.832 1.00 0.00 N ATOM 0 H GLN A 41 61.367 -1.327 11.706 1.00 0.00 H new ATOM 0 HA GLN A 41 59.840 0.741 10.595 1.00 0.00 H new ATOM 0 HB2 GLN A 41 59.652 1.520 12.922 1.00 0.00 H new ATOM 0 HB3 GLN A 41 59.505 -0.225 12.854 1.00 0.00 H new ATOM 0 HG2 GLN A 41 61.941 -0.442 13.452 1.00 0.00 H new ATOM 0 HG3 GLN A 41 62.065 1.303 13.548 1.00 0.00 H new ATOM 0 HE21 GLN A 41 61.232 2.384 15.431 1.00 0.00 H new ATOM 0 HE22 GLN A 41 60.546 1.494 16.794 1.00 0.00 H new ATOM 649 N LYS A 42 61.120 2.907 10.545 1.00 0.00 N ATOM 650 CA LYS A 42 61.956 4.061 10.232 1.00 0.00 C ATOM 651 C LYS A 42 62.743 4.509 11.469 1.00 0.00 C ATOM 652 O LYS A 42 62.222 4.414 12.581 1.00 0.00 O ATOM 653 CB LYS A 42 61.088 5.216 9.731 1.00 0.00 C ATOM 654 CG LYS A 42 60.519 4.869 8.354 1.00 0.00 C ATOM 655 CD LYS A 42 61.577 5.130 7.279 1.00 0.00 C ATOM 656 CE LYS A 42 61.547 6.605 6.875 1.00 0.00 C ATOM 657 NZ LYS A 42 60.507 6.813 5.829 1.00 0.00 N ATOM 0 H LYS A 42 60.125 3.038 10.361 1.00 0.00 H new ATOM 0 HA LYS A 42 62.661 3.773 9.452 1.00 0.00 H new ATOM 0 HB2 LYS A 42 60.277 5.406 10.434 1.00 0.00 H new ATOM 0 HB3 LYS A 42 61.679 6.130 9.672 1.00 0.00 H new ATOM 0 HG2 LYS A 42 60.212 3.823 8.330 1.00 0.00 H new ATOM 0 HG3 LYS A 42 59.630 5.467 8.156 1.00 0.00 H new ATOM 0 HD2 LYS A 42 62.565 4.866 7.656 1.00 0.00 H new ATOM 0 HD3 LYS A 42 61.389 4.501 6.409 1.00 0.00 H new ATOM 0 HE2 LYS A 42 61.333 7.227 7.744 1.00 0.00 H new ATOM 0 HE3 LYS A 42 62.523 6.910 6.498 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 60.487 7.816 5.554 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 60.730 6.231 4.997 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 59.577 6.538 6.205 1.00 0.00 H new ATOM 671 N PRO A 43 63.965 4.987 11.326 1.00 0.00 N ATOM 672 CA PRO A 43 64.744 5.495 12.499 1.00 0.00 C ATOM 673 C PRO A 43 64.009 6.619 13.224 1.00 0.00 C ATOM 674 O PRO A 43 63.339 7.438 12.596 1.00 0.00 O ATOM 675 CB PRO A 43 66.064 6.001 11.904 1.00 0.00 C ATOM 676 CG PRO A 43 66.180 5.345 10.572 1.00 0.00 C ATOM 677 CD PRO A 43 64.751 5.121 10.083 1.00 0.00 C ATOM 0 HA PRO A 43 64.896 4.716 13.246 1.00 0.00 H new ATOM 0 HB2 PRO A 43 66.060 7.087 11.807 1.00 0.00 H new ATOM 0 HB3 PRO A 43 66.907 5.741 12.544 1.00 0.00 H new ATOM 0 HG2 PRO A 43 66.736 5.973 9.876 1.00 0.00 H new ATOM 0 HG3 PRO A 43 66.718 4.400 10.649 1.00 0.00 H new ATOM 0 HD2 PRO A 43 64.401 5.957 9.477 1.00 0.00 H new ATOM 0 HD3 PRO A 43 64.676 4.226 9.465 1.00 0.00 H new ATOM 685 N GLY A 44 64.136 6.655 14.549 1.00 0.00 N ATOM 686 CA GLY A 44 63.545 7.728 15.348 1.00 0.00 C ATOM 687 C GLY A 44 62.075 7.959 15.002 1.00 0.00 C ATOM 688 O GLY A 44 61.453 7.145 14.320 1.00 0.00 O ATOM 0 H GLY A 44 64.642 5.955 15.092 1.00 0.00 H new ATOM 0 HA2 GLY A 44 63.634 7.482 16.406 1.00 0.00 H new ATOM 0 HA3 GLY A 44 64.104 8.650 15.187 1.00 0.00 H new ATOM 692 N THR A 45 61.529 9.073 15.479 1.00 0.00 N ATOM 693 CA THR A 45 60.144 9.428 15.173 1.00 0.00 C ATOM 694 C THR A 45 59.897 9.517 13.662 1.00 0.00 C ATOM 695 O THR A 45 58.770 9.318 13.207 1.00 0.00 O ATOM 696 CB THR A 45 59.804 10.770 15.825 1.00 0.00 C ATOM 697 OG1 THR A 45 60.116 10.713 17.210 1.00 0.00 O ATOM 698 CG2 THR A 45 58.312 11.067 15.651 1.00 0.00 C ATOM 0 H THR A 45 62.018 9.742 16.074 1.00 0.00 H new ATOM 0 HA THR A 45 59.503 8.641 15.571 1.00 0.00 H new ATOM 0 HB THR A 45 60.386 11.560 15.350 1.00 0.00 H new ATOM 0 HG1 THR A 45 59.901 11.572 17.629 1.00 0.00 H new ATOM 0 HG21 THR A 45 58.075 12.023 16.117 1.00 0.00 H new ATOM 0 HG22 THR A 45 58.071 11.111 14.589 1.00 0.00 H new ATOM 0 HG23 THR A 45 57.726 10.278 16.123 1.00 0.00 H new ATOM 706 N HIS A 46 60.939 9.813 12.887 1.00 0.00 N ATOM 707 CA HIS A 46 60.798 9.919 11.440 1.00 0.00 C ATOM 708 C HIS A 46 60.530 8.549 10.827 1.00 0.00 C ATOM 709 O HIS A 46 61.070 7.580 11.333 1.00 0.00 O ATOM 710 CB HIS A 46 62.071 10.510 10.830 1.00 0.00 C ATOM 711 CG HIS A 46 62.340 11.928 11.258 1.00 0.00 C ATOM 712 ND1 HIS A 46 63.120 12.230 12.363 1.00 0.00 N ATOM 713 CD2 HIS A 46 61.944 13.136 10.737 1.00 0.00 C ATOM 714 CE1 HIS A 46 63.169 13.570 12.470 1.00 0.00 C ATOM 715 NE2 HIS A 46 62.469 14.172 11.505 1.00 0.00 N ATOM 716 OXT HIS A 46 59.789 8.489 9.859 1.00 0.00 O ATOM 0 H HIS A 46 61.883 9.982 13.236 1.00 0.00 H new ATOM 0 HA HIS A 46 59.954 10.575 11.225 1.00 0.00 H new ATOM 0 HB2 HIS A 46 62.921 9.887 11.109 1.00 0.00 H new ATOM 0 HB3 HIS A 46 61.994 10.475 9.743 1.00 0.00 H new ATOM 0 HD2 HIS A 46 61.320 13.263 9.864 1.00 0.00 H new ATOM 0 HE1 HIS A 46 63.709 14.096 13.243 1.00 0.00 H new ATOM 0 HE2 HIS A 46 62.346 15.174 11.362 1.00 0.00 H new TER 724 HIS A 46