USER MOD reduce.3.24.130724 H: found=0, std=0, add=369, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 370 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 Set 1.1: A 17 ASN : amide:sc= -1.94! C(o=-0.98!,f=-4.2!) USER MOD Set 1.2: A 21 SER OG : rot 79:sc= 0.953 USER MOD Single : A 10 SER OG : rot 73:sc= 0.696 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 160:sc= -0.0526 (180deg=-0.57) USER MOD Single : A 22 HIS : no HD1:sc= 0 X(o=0,f=-0.0037) USER MOD Single : A 25 LYS NZ :NH3+ -113:sc= -0.099! (180deg=-1.02) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot -15:sc= 0.0329 USER MOD Single : A 35 THR OG1 : rot 120:sc= 0.504 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= -5.45! C(o=-5.5!,f=-5.6!) USER MOD Single : A 40 LYS NZ :NH3+ 128:sc= -1.4 (180deg=-3.55!) USER MOD Single : A 45 ASN : amide:sc= -2.45! C(o=-2.5!,f=-5.4!) USER MOD ----------------------------------------------------------------- ATOM 21 N ALA A 2 -11.448 -1.953 0.833 1.00 0.00 N ATOM 22 CA ALA A 2 -11.870 -0.561 0.907 1.00 0.00 C ATOM 23 C ALA A 2 -11.213 0.147 2.087 1.00 0.00 C ATOM 24 O ALA A 2 -10.679 1.246 1.939 1.00 0.00 O ATOM 25 CB ALA A 2 -13.388 -0.481 1.047 1.00 0.00 C ATOM 0 HA ALA A 2 -11.561 -0.065 -0.013 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -13.694 0.564 1.102 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -13.858 -0.952 0.184 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -13.697 -0.997 1.956 1.00 0.00 H new ATOM 31 N GLY A 3 -11.253 -0.483 3.255 1.00 0.00 N ATOM 32 CA GLY A 3 -10.651 0.111 4.441 1.00 0.00 C ATOM 33 C GLY A 3 -9.158 0.299 4.237 1.00 0.00 C ATOM 34 O GLY A 3 -8.587 1.320 4.607 1.00 0.00 O ATOM 0 H GLY A 3 -11.690 -1.392 3.405 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -11.120 1.072 4.652 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -10.829 -0.528 5.306 1.00 0.00 H new ATOM 38 N LEU A 4 -8.541 -0.712 3.641 1.00 0.00 N ATOM 39 CA LEU A 4 -7.109 -0.703 3.372 1.00 0.00 C ATOM 40 C LEU A 4 -6.757 0.485 2.465 1.00 0.00 C ATOM 41 O LEU A 4 -5.797 1.230 2.733 1.00 0.00 O ATOM 42 CB LEU A 4 -6.770 -2.075 2.722 1.00 0.00 C ATOM 43 CG LEU A 4 -5.274 -2.281 2.388 1.00 0.00 C ATOM 44 CD1 LEU A 4 -4.974 -1.813 0.959 1.00 0.00 C ATOM 45 CD2 LEU A 4 -4.364 -1.548 3.374 1.00 0.00 C ATOM 0 H LEU A 4 -9.017 -1.559 3.331 1.00 0.00 H new ATOM 0 HA LEU A 4 -6.519 -0.577 4.280 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -7.090 -2.870 3.396 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -7.351 -2.181 1.806 1.00 0.00 H new ATOM 0 HG LEU A 4 -5.069 -3.348 2.471 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -3.917 -1.965 0.741 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -5.576 -2.386 0.254 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -5.215 -0.754 0.865 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -3.322 -1.719 3.104 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -4.577 -0.480 3.341 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -4.543 -1.922 4.382 1.00 0.00 H new ATOM 57 N LEU A 5 -7.548 0.673 1.414 1.00 0.00 N ATOM 58 CA LEU A 5 -7.325 1.781 0.492 1.00 0.00 C ATOM 59 C LEU A 5 -7.503 3.120 1.210 1.00 0.00 C ATOM 60 O LEU A 5 -6.708 4.043 1.028 1.00 0.00 O ATOM 61 CB LEU A 5 -8.315 1.690 -0.674 1.00 0.00 C ATOM 62 CG LEU A 5 -7.967 0.486 -1.560 1.00 0.00 C ATOM 63 CD1 LEU A 5 -9.073 0.275 -2.601 1.00 0.00 C ATOM 64 CD2 LEU A 5 -6.624 0.727 -2.270 1.00 0.00 C ATOM 0 H LEU A 5 -8.343 0.078 1.180 1.00 0.00 H new ATOM 0 HA LEU A 5 -6.305 1.718 0.113 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -9.331 1.591 -0.293 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -8.283 2.607 -1.262 1.00 0.00 H new ATOM 0 HG LEU A 5 -7.884 -0.404 -0.936 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -8.823 -0.580 -3.229 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -10.020 0.089 -2.094 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -9.163 1.166 -3.222 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -6.384 -0.132 -2.897 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -6.696 1.620 -2.891 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.839 0.864 -1.526 1.00 0.00 H new ATOM 76 N ARG A 6 -8.546 3.218 2.026 1.00 0.00 N ATOM 77 CA ARG A 6 -8.812 4.450 2.755 1.00 0.00 C ATOM 78 C ARG A 6 -7.629 4.804 3.645 1.00 0.00 C ATOM 79 O ARG A 6 -7.206 5.955 3.709 1.00 0.00 O ATOM 80 CB ARG A 6 -10.073 4.291 3.612 1.00 0.00 C ATOM 81 CG ARG A 6 -10.412 5.630 4.309 1.00 0.00 C ATOM 82 CD ARG A 6 -9.915 5.619 5.758 1.00 0.00 C ATOM 83 NE ARG A 6 -10.277 6.865 6.416 1.00 0.00 N ATOM 84 CZ ARG A 6 -9.765 7.188 7.593 1.00 0.00 C ATOM 85 NH1 ARG A 6 -10.105 8.313 8.161 1.00 0.00 N ATOM 86 NH2 ARG A 6 -8.927 6.377 8.185 1.00 0.00 N ATOM 0 H ARG A 6 -9.215 2.467 2.198 1.00 0.00 H new ATOM 0 HA ARG A 6 -8.966 5.253 2.035 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -10.909 3.975 2.988 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -9.919 3.512 4.358 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -9.952 6.456 3.767 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -11.489 5.795 4.289 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -10.349 4.775 6.294 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -8.833 5.487 5.779 1.00 0.00 H new ATOM 0 HE ARG A 6 -10.935 7.499 5.963 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -10.763 8.940 7.698 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -9.713 8.565 9.068 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -8.669 5.497 7.740 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -8.532 6.625 9.092 1.00 0.00 H new ATOM 100 N PHE A 7 -7.107 3.808 4.338 1.00 0.00 N ATOM 101 CA PHE A 7 -5.974 4.020 5.224 1.00 0.00 C ATOM 102 C PHE A 7 -4.760 4.524 4.449 1.00 0.00 C ATOM 103 O PHE A 7 -4.085 5.465 4.871 1.00 0.00 O ATOM 104 CB PHE A 7 -5.625 2.703 5.911 1.00 0.00 C ATOM 105 CG PHE A 7 -4.540 2.915 6.945 1.00 0.00 C ATOM 106 CD1 PHE A 7 -3.203 2.655 6.615 1.00 0.00 C ATOM 107 CD2 PHE A 7 -4.870 3.340 8.239 1.00 0.00 C ATOM 108 CE1 PHE A 7 -2.197 2.821 7.576 1.00 0.00 C ATOM 109 CE2 PHE A 7 -3.861 3.509 9.199 1.00 0.00 C ATOM 110 CZ PHE A 7 -2.525 3.247 8.868 1.00 0.00 C ATOM 0 H PHE A 7 -7.447 2.847 4.306 1.00 0.00 H new ATOM 0 HA PHE A 7 -6.246 4.773 5.964 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.513 2.288 6.387 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.292 1.977 5.170 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -2.948 2.326 5.618 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -5.900 3.537 8.497 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -1.167 2.620 7.319 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -4.114 3.842 10.195 1.00 0.00 H new ATOM 0 HZ PHE A 7 -1.749 3.374 9.609 1.00 0.00 H new ATOM 120 N LEU A 8 -4.470 3.895 3.319 1.00 0.00 N ATOM 121 CA LEU A 8 -3.314 4.315 2.540 1.00 0.00 C ATOM 122 C LEU A 8 -3.485 5.755 2.081 1.00 0.00 C ATOM 123 O LEU A 8 -2.545 6.544 2.112 1.00 0.00 O ATOM 124 CB LEU A 8 -3.115 3.391 1.343 1.00 0.00 C ATOM 125 CG LEU A 8 -2.567 2.040 1.818 1.00 0.00 C ATOM 126 CD1 LEU A 8 -2.931 0.963 0.797 1.00 0.00 C ATOM 127 CD2 LEU A 8 -1.036 2.086 1.957 1.00 0.00 C ATOM 0 H LEU A 8 -5.000 3.116 2.930 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.427 4.255 3.171 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -4.061 3.247 0.821 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -2.424 3.845 0.632 1.00 0.00 H new ATOM 0 HG LEU A 8 -3.005 1.814 2.790 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -2.544 0.000 1.130 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -4.015 0.904 0.701 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.494 1.215 -0.169 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -0.672 1.116 2.295 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -0.590 2.324 0.991 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -0.759 2.850 2.683 1.00 0.00 H new ATOM 139 N LEU A 9 -4.691 6.094 1.664 1.00 0.00 N ATOM 140 CA LEU A 9 -4.984 7.448 1.208 1.00 0.00 C ATOM 141 C LEU A 9 -4.797 8.458 2.333 1.00 0.00 C ATOM 142 O LEU A 9 -4.194 9.513 2.140 1.00 0.00 O ATOM 143 CB LEU A 9 -6.433 7.503 0.725 1.00 0.00 C ATOM 144 CG LEU A 9 -6.762 8.901 0.184 1.00 0.00 C ATOM 145 CD1 LEU A 9 -5.885 9.201 -1.036 1.00 0.00 C ATOM 146 CD2 LEU A 9 -8.243 8.969 -0.221 1.00 0.00 C ATOM 0 H LEU A 9 -5.485 5.454 1.630 1.00 0.00 H new ATOM 0 HA LEU A 9 -4.297 7.700 0.400 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -6.592 6.758 -0.054 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.107 7.255 1.545 1.00 0.00 H new ATOM 0 HG LEU A 9 -6.567 9.639 0.962 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -6.121 10.194 -1.418 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -4.835 9.163 -0.747 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -6.075 8.459 -1.812 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -8.470 9.964 -0.604 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -8.443 8.228 -0.995 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -8.868 8.764 0.648 1.00 0.00 H new ATOM 158 N SER A 10 -5.329 8.139 3.503 1.00 0.00 N ATOM 159 CA SER A 10 -5.225 9.043 4.640 1.00 0.00 C ATOM 160 C SER A 10 -3.769 9.303 4.976 1.00 0.00 C ATOM 161 O SER A 10 -3.390 10.424 5.313 1.00 0.00 O ATOM 162 CB SER A 10 -5.937 8.442 5.849 1.00 0.00 C ATOM 163 OG SER A 10 -7.303 8.228 5.523 1.00 0.00 O ATOM 0 H SER A 10 -5.832 7.271 3.690 1.00 0.00 H new ATOM 0 HA SER A 10 -5.699 9.989 4.379 1.00 0.00 H new ATOM 0 HB2 SER A 10 -5.466 7.501 6.134 1.00 0.00 H new ATOM 0 HB3 SER A 10 -5.855 9.111 6.705 1.00 0.00 H new ATOM 0 HG SER A 10 -7.377 7.471 4.905 1.00 0.00 H new ATOM 169 N LYS A 11 -2.952 8.266 4.881 1.00 0.00 N ATOM 170 CA LYS A 11 -1.532 8.427 5.186 1.00 0.00 C ATOM 171 C LYS A 11 -0.824 9.241 4.093 1.00 0.00 C ATOM 172 O LYS A 11 -0.031 10.132 4.397 1.00 0.00 O ATOM 173 CB LYS A 11 -0.856 7.060 5.320 1.00 0.00 C ATOM 174 CG LYS A 11 -1.389 6.295 6.544 1.00 0.00 C ATOM 175 CD LYS A 11 -0.938 6.982 7.841 1.00 0.00 C ATOM 176 CE LYS A 11 -1.015 5.993 9.003 1.00 0.00 C ATOM 177 NZ LYS A 11 -0.449 6.638 10.221 1.00 0.00 N ATOM 0 H LYS A 11 -3.233 7.326 4.603 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.454 8.964 6.131 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.031 6.475 4.417 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.222 7.192 5.411 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.477 6.251 6.508 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.027 5.267 6.524 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.082 7.351 7.732 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.570 7.846 8.044 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.049 5.697 9.179 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.460 5.086 8.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.496 5.973 11.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.542 6.900 10.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.998 7.492 10.448 1.00 0.00 H new ATOM 191 N GLY A 12 -1.114 8.932 2.834 1.00 0.00 N ATOM 192 CA GLY A 12 -0.503 9.641 1.713 1.00 0.00 C ATOM 193 C GLY A 12 -1.226 9.320 0.414 1.00 0.00 C ATOM 194 O GLY A 12 -1.903 8.297 0.303 1.00 0.00 O ATOM 0 H GLY A 12 -1.767 8.197 2.563 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.533 10.715 1.896 1.00 0.00 H new ATOM 0 HA3 GLY A 12 0.547 9.362 1.629 1.00 0.00 H new ATOM 198 N ARG A 13 -1.066 10.193 -0.569 1.00 0.00 N ATOM 199 CA ARG A 13 -1.690 9.995 -1.868 1.00 0.00 C ATOM 200 C ARG A 13 -0.863 9.024 -2.693 1.00 0.00 C ATOM 201 O ARG A 13 -1.391 8.261 -3.507 1.00 0.00 O ATOM 202 CB ARG A 13 -1.797 11.328 -2.607 1.00 0.00 C ATOM 203 CG ARG A 13 -2.801 12.233 -1.894 1.00 0.00 C ATOM 204 CD ARG A 13 -2.896 13.563 -2.639 1.00 0.00 C ATOM 205 NE ARG A 13 -1.633 14.276 -2.534 1.00 0.00 N ATOM 206 CZ ARG A 13 -1.462 15.465 -3.093 1.00 0.00 C ATOM 207 NH1 ARG A 13 -0.309 16.068 -2.994 1.00 0.00 N ATOM 208 NH2 ARG A 13 -2.447 16.034 -3.732 1.00 0.00 N ATOM 0 H ARG A 13 -0.510 11.045 -0.492 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.690 9.586 -1.720 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -0.821 11.812 -2.647 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -2.112 11.160 -3.637 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.779 11.753 -1.857 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.489 12.401 -0.863 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -3.139 13.387 -3.687 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -3.701 14.168 -2.222 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.862 13.851 -2.019 1.00 0.00 H new ATOM 0 HH11 ARG A 13 0.457 15.624 -2.488 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -0.174 16.983 -3.423 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -3.349 15.563 -3.801 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -2.315 16.949 -4.162 1.00 0.00 H new ATOM 222 N ALA A 14 0.442 9.081 -2.485 1.00 0.00 N ATOM 223 CA ALA A 14 1.366 8.227 -3.214 1.00 0.00 C ATOM 224 C ALA A 14 1.079 6.754 -2.948 1.00 0.00 C ATOM 225 O ALA A 14 1.063 5.940 -3.868 1.00 0.00 O ATOM 226 CB ALA A 14 2.796 8.554 -2.792 1.00 0.00 C ATOM 0 H ALA A 14 0.886 9.710 -1.817 1.00 0.00 H new ATOM 0 HA ALA A 14 1.239 8.412 -4.281 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.491 7.915 -3.337 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.012 9.599 -3.016 1.00 0.00 H new ATOM 0 HB3 ALA A 14 2.908 8.382 -1.722 1.00 0.00 H new ATOM 232 N LEU A 15 0.849 6.418 -1.687 1.00 0.00 N ATOM 233 CA LEU A 15 0.568 5.041 -1.312 1.00 0.00 C ATOM 234 C LEU A 15 -0.708 4.553 -2.004 1.00 0.00 C ATOM 235 O LEU A 15 -0.756 3.435 -2.515 1.00 0.00 O ATOM 236 CB LEU A 15 0.376 4.957 0.202 1.00 0.00 C ATOM 237 CG LEU A 15 1.525 5.674 0.923 1.00 0.00 C ATOM 238 CD1 LEU A 15 1.207 5.794 2.410 1.00 0.00 C ATOM 239 CD2 LEU A 15 2.815 4.882 0.755 1.00 0.00 C ATOM 0 H LEU A 15 0.851 7.078 -0.909 1.00 0.00 H new ATOM 0 HA LEU A 15 1.405 4.414 -1.619 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -0.576 5.409 0.481 1.00 0.00 H new ATOM 0 HB3 LEU A 15 0.337 3.913 0.513 1.00 0.00 H new ATOM 0 HG LEU A 15 1.646 6.668 0.491 1.00 0.00 H new ATOM 0 HD11 LEU A 15 2.026 6.304 2.917 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.288 6.365 2.541 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.080 4.799 2.836 1.00 0.00 H new ATOM 0 HD21 LEU A 15 3.627 5.396 1.269 1.00 0.00 H new ATOM 0 HD22 LEU A 15 2.689 3.886 1.181 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.054 4.796 -0.305 1.00 0.00 H new ATOM 251 N TYR A 16 -1.737 5.406 -2.021 1.00 0.00 N ATOM 252 CA TYR A 16 -3.011 5.058 -2.656 1.00 0.00 C ATOM 253 C TYR A 16 -2.810 4.777 -4.137 1.00 0.00 C ATOM 254 O TYR A 16 -3.336 3.806 -4.680 1.00 0.00 O ATOM 255 CB TYR A 16 -4.013 6.206 -2.500 1.00 0.00 C ATOM 256 CG TYR A 16 -5.281 5.894 -3.268 1.00 0.00 C ATOM 257 CD1 TYR A 16 -5.503 6.474 -4.524 1.00 0.00 C ATOM 258 CD2 TYR A 16 -6.239 5.037 -2.715 1.00 0.00 C ATOM 259 CE1 TYR A 16 -6.687 6.201 -5.225 1.00 0.00 C ATOM 260 CE2 TYR A 16 -7.420 4.760 -3.416 1.00 0.00 C ATOM 261 CZ TYR A 16 -7.647 5.344 -4.671 1.00 0.00 C ATOM 262 OH TYR A 16 -8.818 5.080 -5.358 1.00 0.00 O ATOM 0 H TYR A 16 -1.713 6.337 -1.605 1.00 0.00 H new ATOM 0 HA TYR A 16 -3.398 4.164 -2.167 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -4.244 6.357 -1.446 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -3.575 7.134 -2.866 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -4.762 7.132 -4.953 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -6.068 4.589 -1.747 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -6.859 6.651 -6.192 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -8.157 4.096 -2.989 1.00 0.00 H new ATOM 0 HH TYR A 16 -9.373 4.466 -4.834 1.00 0.00 H new ATOM 272 N ASN A 17 -2.050 5.645 -4.788 1.00 0.00 N ATOM 273 CA ASN A 17 -1.788 5.487 -6.213 1.00 0.00 C ATOM 274 C ASN A 17 -1.064 4.171 -6.469 1.00 0.00 C ATOM 275 O ASN A 17 -1.400 3.451 -7.407 1.00 0.00 O ATOM 276 CB ASN A 17 -0.927 6.647 -6.718 1.00 0.00 C ATOM 277 CG ASN A 17 -0.673 6.487 -8.214 1.00 0.00 C ATOM 278 OD1 ASN A 17 -0.916 5.417 -8.772 1.00 0.00 O ATOM 279 ND2 ASN A 17 -0.193 7.490 -8.901 1.00 0.00 N ATOM 0 H ASN A 17 -1.608 6.458 -4.359 1.00 0.00 H new ATOM 0 HA ASN A 17 -2.739 5.484 -6.745 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.428 7.595 -6.524 1.00 0.00 H new ATOM 0 HB3 ASN A 17 0.020 6.671 -6.179 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -0.019 7.387 -9.901 1.00 0.00 H new ATOM 0 HD22 ASN A 17 0.008 8.376 -8.437 1.00 0.00 H new ATOM 286 N TRP A 18 -0.074 3.874 -5.632 1.00 0.00 N ATOM 287 CA TRP A 18 0.695 2.644 -5.774 1.00 0.00 C ATOM 288 C TRP A 18 -0.224 1.424 -5.667 1.00 0.00 C ATOM 289 O TRP A 18 -0.125 0.489 -6.468 1.00 0.00 O ATOM 290 CB TRP A 18 1.770 2.583 -4.678 1.00 0.00 C ATOM 291 CG TRP A 18 2.357 1.208 -4.603 1.00 0.00 C ATOM 292 CD1 TRP A 18 1.812 0.174 -3.925 1.00 0.00 C ATOM 293 CD2 TRP A 18 3.593 0.703 -5.196 1.00 0.00 C ATOM 294 NE1 TRP A 18 2.624 -0.935 -4.070 1.00 0.00 N ATOM 295 CE2 TRP A 18 3.732 -0.661 -4.843 1.00 0.00 C ATOM 296 CE3 TRP A 18 4.591 1.284 -5.997 1.00 0.00 C ATOM 297 CZ2 TRP A 18 4.820 -1.421 -5.267 1.00 0.00 C ATOM 298 CZ3 TRP A 18 5.691 0.521 -6.427 1.00 0.00 C ATOM 299 CH2 TRP A 18 5.804 -0.828 -6.063 1.00 0.00 C ATOM 0 H TRP A 18 0.213 4.466 -4.852 1.00 0.00 H new ATOM 0 HA TRP A 18 1.172 2.636 -6.754 1.00 0.00 H new ATOM 0 HB2 TRP A 18 2.555 3.310 -4.888 1.00 0.00 H new ATOM 0 HB3 TRP A 18 1.334 2.853 -3.716 1.00 0.00 H new ATOM 0 HD1 TRP A 18 0.891 0.209 -3.361 1.00 0.00 H new ATOM 0 HE1 TRP A 18 2.427 -1.846 -3.655 1.00 0.00 H new ATOM 0 HE3 TRP A 18 4.513 2.322 -6.284 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 4.902 -2.460 -4.983 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 6.453 0.977 -7.041 1.00 0.00 H new ATOM 0 HH2 TRP A 18 6.651 -1.409 -6.397 1.00 0.00 H new ATOM 310 N ALA A 19 -1.108 1.441 -4.674 1.00 0.00 N ATOM 311 CA ALA A 19 -2.027 0.323 -4.472 1.00 0.00 C ATOM 312 C ALA A 19 -2.928 0.135 -5.690 1.00 0.00 C ATOM 313 O ALA A 19 -3.159 -0.989 -6.130 1.00 0.00 O ATOM 314 CB ALA A 19 -2.896 0.568 -3.243 1.00 0.00 C ATOM 0 H ALA A 19 -1.208 2.204 -4.005 1.00 0.00 H new ATOM 0 HA ALA A 19 -1.431 -0.578 -4.326 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.576 -0.273 -3.105 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.261 0.670 -2.363 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.473 1.482 -3.382 1.00 0.00 H new ATOM 320 N LYS A 20 -3.435 1.244 -6.221 1.00 0.00 N ATOM 321 CA LYS A 20 -4.309 1.201 -7.391 1.00 0.00 C ATOM 322 C LYS A 20 -3.560 0.654 -8.604 1.00 0.00 C ATOM 323 O LYS A 20 -4.087 -0.161 -9.357 1.00 0.00 O ATOM 324 CB LYS A 20 -4.825 2.607 -7.713 1.00 0.00 C ATOM 325 CG LYS A 20 -5.821 2.539 -8.880 1.00 0.00 C ATOM 326 CD LYS A 20 -6.355 3.938 -9.186 1.00 0.00 C ATOM 327 CE LYS A 20 -7.357 3.856 -10.340 1.00 0.00 C ATOM 328 NZ LYS A 20 -8.525 3.022 -9.935 1.00 0.00 N ATOM 0 H LYS A 20 -3.257 2.182 -5.861 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.148 0.544 -7.164 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -5.307 3.038 -6.835 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.992 3.260 -7.971 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.334 2.125 -9.763 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.645 1.872 -8.628 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.835 4.358 -8.302 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -5.533 4.604 -9.449 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -7.691 4.856 -10.616 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.878 3.426 -11.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -9.334 3.234 -10.553 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -8.279 2.015 -10.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -8.778 3.234 -8.949 1.00 0.00 H new ATOM 342 N SER A 21 -2.336 1.135 -8.789 1.00 0.00 N ATOM 343 CA SER A 21 -1.516 0.716 -9.920 1.00 0.00 C ATOM 344 C SER A 21 -1.241 -0.781 -9.889 1.00 0.00 C ATOM 345 O SER A 21 -1.285 -1.448 -10.922 1.00 0.00 O ATOM 346 CB SER A 21 -0.190 1.471 -9.905 1.00 0.00 C ATOM 347 OG SER A 21 -0.445 2.862 -10.021 1.00 0.00 O ATOM 0 H SER A 21 -1.890 1.814 -8.172 1.00 0.00 H new ATOM 0 HA SER A 21 -2.068 0.944 -10.832 1.00 0.00 H new ATOM 0 HB2 SER A 21 0.350 1.264 -8.981 1.00 0.00 H new ATOM 0 HB3 SER A 21 0.443 1.135 -10.726 1.00 0.00 H new ATOM 0 HG SER A 21 -0.728 3.216 -9.152 1.00 0.00 H new ATOM 353 N HIS A 22 -0.936 -1.314 -8.704 1.00 0.00 N ATOM 354 CA HIS A 22 -0.640 -2.739 -8.574 1.00 0.00 C ATOM 355 C HIS A 22 -1.550 -3.383 -7.547 1.00 0.00 C ATOM 356 O HIS A 22 -1.221 -3.449 -6.362 1.00 0.00 O ATOM 357 CB HIS A 22 0.814 -2.928 -8.145 1.00 0.00 C ATOM 358 CG HIS A 22 1.723 -2.463 -9.245 1.00 0.00 C ATOM 359 ND1 HIS A 22 1.897 -3.178 -10.418 1.00 0.00 N ATOM 360 CD2 HIS A 22 2.526 -1.358 -9.352 1.00 0.00 C ATOM 361 CE1 HIS A 22 2.779 -2.501 -11.174 1.00 0.00 C ATOM 362 NE2 HIS A 22 3.193 -1.383 -10.570 1.00 0.00 N ATOM 0 H HIS A 22 -0.888 -0.787 -7.832 1.00 0.00 H new ATOM 0 HA HIS A 22 -0.806 -3.214 -9.541 1.00 0.00 H new ATOM 0 HB2 HIS A 22 1.012 -2.365 -7.233 1.00 0.00 H new ATOM 0 HB3 HIS A 22 1.005 -3.977 -7.920 1.00 0.00 H new ATOM 0 HD2 HIS A 22 2.625 -0.586 -8.604 1.00 0.00 H new ATOM 0 HE1 HIS A 22 3.112 -2.821 -12.150 1.00 0.00 H new ATOM 0 HE2 HIS A 22 3.857 -0.695 -10.927 1.00 0.00 H new ATOM 371 N VAL A 23 -2.690 -3.863 -8.014 1.00 0.00 N ATOM 372 CA VAL A 23 -3.642 -4.513 -7.135 1.00 0.00 C ATOM 373 C VAL A 23 -3.063 -5.831 -6.631 1.00 0.00 C ATOM 374 O VAL A 23 -3.438 -6.335 -5.569 1.00 0.00 O ATOM 375 CB VAL A 23 -4.966 -4.763 -7.861 1.00 0.00 C ATOM 376 CG1 VAL A 23 -5.597 -3.427 -8.232 1.00 0.00 C ATOM 377 CG2 VAL A 23 -4.718 -5.567 -9.139 1.00 0.00 C ATOM 0 H VAL A 23 -2.976 -3.815 -8.992 1.00 0.00 H new ATOM 0 HA VAL A 23 -3.836 -3.858 -6.286 1.00 0.00 H new ATOM 0 HB VAL A 23 -5.632 -5.323 -7.204 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -6.540 -3.601 -8.749 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -5.781 -2.848 -7.327 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -4.922 -2.875 -8.885 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -5.665 -5.740 -9.649 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -4.049 -5.010 -9.795 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -4.263 -6.524 -8.884 1.00 0.00 H new ATOM 387 N GLY A 24 -2.145 -6.390 -7.413 1.00 0.00 N ATOM 388 CA GLY A 24 -1.508 -7.645 -7.041 1.00 0.00 C ATOM 389 C GLY A 24 -0.729 -7.474 -5.742 1.00 0.00 C ATOM 390 O GLY A 24 -0.744 -8.342 -4.881 1.00 0.00 O ATOM 0 H GLY A 24 -1.829 -5.997 -8.300 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.262 -8.423 -6.922 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -0.837 -7.971 -7.836 1.00 0.00 H new ATOM 394 N LYS A 25 -0.069 -6.333 -5.587 1.00 0.00 N ATOM 395 CA LYS A 25 0.691 -6.060 -4.370 1.00 0.00 C ATOM 396 C LYS A 25 -0.250 -6.010 -3.169 1.00 0.00 C ATOM 397 O LYS A 25 0.079 -6.514 -2.088 1.00 0.00 O ATOM 398 CB LYS A 25 1.443 -4.730 -4.518 1.00 0.00 C ATOM 399 CG LYS A 25 2.469 -4.841 -5.655 1.00 0.00 C ATOM 400 CD LYS A 25 3.761 -5.470 -5.123 1.00 0.00 C ATOM 401 CE LYS A 25 4.794 -5.564 -6.244 1.00 0.00 C ATOM 402 NZ LYS A 25 5.198 -4.200 -6.680 1.00 0.00 N ATOM 0 H LYS A 25 -0.043 -5.586 -6.281 1.00 0.00 H new ATOM 0 HA LYS A 25 1.416 -6.858 -4.210 1.00 0.00 H new ATOM 0 HB2 LYS A 25 0.739 -3.924 -4.727 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.946 -4.479 -3.584 1.00 0.00 H new ATOM 0 HG2 LYS A 25 2.064 -5.447 -6.465 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.677 -3.854 -6.068 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.156 -4.871 -4.302 1.00 0.00 H new ATOM 0 HD3 LYS A 25 3.554 -6.463 -4.723 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.667 -6.118 -5.899 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.379 -6.116 -7.087 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 4.866 -4.034 -7.652 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 4.776 -3.493 -6.044 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 6.234 -4.118 -6.649 1.00 0.00 H new ATOM 416 N VAL A 26 -1.420 -5.412 -3.372 1.00 0.00 N ATOM 417 CA VAL A 26 -2.417 -5.308 -2.314 1.00 0.00 C ATOM 418 C VAL A 26 -2.842 -6.698 -1.870 1.00 0.00 C ATOM 419 O VAL A 26 -2.906 -6.997 -0.671 1.00 0.00 O ATOM 420 CB VAL A 26 -3.641 -4.537 -2.818 1.00 0.00 C ATOM 421 CG1 VAL A 26 -4.761 -4.637 -1.785 1.00 0.00 C ATOM 422 CG2 VAL A 26 -3.270 -3.066 -3.029 1.00 0.00 C ATOM 0 H VAL A 26 -1.700 -4.993 -4.259 1.00 0.00 H new ATOM 0 HA VAL A 26 -1.980 -4.774 -1.470 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.976 -4.964 -3.763 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -5.634 -4.089 -2.140 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -5.026 -5.684 -1.635 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -4.424 -4.209 -0.841 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.142 -2.519 -3.388 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -2.935 -2.636 -2.085 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -2.469 -2.995 -3.765 1.00 0.00 H new ATOM 432 N TRP A 27 -3.123 -7.546 -2.846 1.00 0.00 N ATOM 433 CA TRP A 27 -3.530 -8.912 -2.560 1.00 0.00 C ATOM 434 C TRP A 27 -2.425 -9.652 -1.815 1.00 0.00 C ATOM 435 O TRP A 27 -2.697 -10.376 -0.861 1.00 0.00 O ATOM 436 CB TRP A 27 -3.846 -9.649 -3.863 1.00 0.00 C ATOM 437 CG TRP A 27 -5.178 -9.217 -4.378 1.00 0.00 C ATOM 438 CD1 TRP A 27 -5.608 -7.937 -4.434 1.00 0.00 C ATOM 439 CD2 TRP A 27 -6.257 -10.036 -4.914 1.00 0.00 C ATOM 440 NE1 TRP A 27 -6.877 -7.917 -4.976 1.00 0.00 N ATOM 441 CE2 TRP A 27 -7.321 -9.184 -5.285 1.00 0.00 C ATOM 442 CE3 TRP A 27 -6.415 -11.422 -5.114 1.00 0.00 C ATOM 443 CZ2 TRP A 27 -8.502 -9.684 -5.835 1.00 0.00 C ATOM 444 CZ3 TRP A 27 -7.604 -11.929 -5.667 1.00 0.00 C ATOM 445 CH2 TRP A 27 -8.645 -11.060 -6.026 1.00 0.00 C ATOM 0 H TRP A 27 -3.077 -7.314 -3.838 1.00 0.00 H new ATOM 0 HA TRP A 27 -4.422 -8.881 -1.935 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -3.075 -9.442 -4.605 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -3.844 -10.726 -3.692 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -5.050 -7.072 -4.108 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -7.420 -7.067 -5.129 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -5.618 -12.098 -4.841 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -9.300 -9.011 -6.111 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -7.716 -12.993 -5.816 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -9.557 -11.455 -6.450 1.00 0.00 H new ATOM 456 N GLU A 28 -1.186 -9.483 -2.280 1.00 0.00 N ATOM 457 CA GLU A 28 -0.043 -10.150 -1.672 1.00 0.00 C ATOM 458 C GLU A 28 0.079 -9.786 -0.194 1.00 0.00 C ATOM 459 O GLU A 28 0.299 -10.667 0.638 1.00 0.00 O ATOM 460 CB GLU A 28 1.255 -9.769 -2.401 1.00 0.00 C ATOM 461 CG GLU A 28 2.435 -10.537 -1.792 1.00 0.00 C ATOM 462 CD GLU A 28 3.715 -10.189 -2.541 1.00 0.00 C ATOM 463 OE1 GLU A 28 3.615 -9.601 -3.604 1.00 0.00 O ATOM 464 OE2 GLU A 28 4.780 -10.520 -2.043 1.00 0.00 O ATOM 0 H GLU A 28 -0.953 -8.889 -3.076 1.00 0.00 H new ATOM 0 HA GLU A 28 -0.202 -11.225 -1.759 1.00 0.00 H new ATOM 0 HB2 GLU A 28 1.168 -9.999 -3.463 1.00 0.00 H new ATOM 0 HB3 GLU A 28 1.427 -8.696 -2.321 1.00 0.00 H new ATOM 0 HG2 GLU A 28 2.540 -10.285 -0.737 1.00 0.00 H new ATOM 0 HG3 GLU A 28 2.250 -11.610 -1.847 1.00 0.00 H new ATOM 471 N TRP A 29 -0.049 -8.496 0.142 1.00 0.00 N ATOM 472 CA TRP A 29 0.068 -8.095 1.547 1.00 0.00 C ATOM 473 C TRP A 29 -1.093 -8.648 2.366 1.00 0.00 C ATOM 474 O TRP A 29 -0.906 -9.084 3.502 1.00 0.00 O ATOM 475 CB TRP A 29 0.102 -6.570 1.738 1.00 0.00 C ATOM 476 CG TRP A 29 0.966 -5.872 0.727 1.00 0.00 C ATOM 477 CD1 TRP A 29 0.569 -4.796 0.013 1.00 0.00 C ATOM 478 CD2 TRP A 29 2.349 -6.129 0.333 1.00 0.00 C ATOM 479 NE1 TRP A 29 1.600 -4.391 -0.811 1.00 0.00 N ATOM 480 CE2 TRP A 29 2.720 -5.177 -0.651 1.00 0.00 C ATOM 481 CE3 TRP A 29 3.307 -7.082 0.716 1.00 0.00 C ATOM 482 CZ2 TRP A 29 3.991 -5.176 -1.229 1.00 0.00 C ATOM 483 CZ3 TRP A 29 4.583 -7.078 0.139 1.00 0.00 C ATOM 484 CH2 TRP A 29 4.927 -6.129 -0.830 1.00 0.00 C ATOM 0 H TRP A 29 -0.227 -7.736 -0.515 1.00 0.00 H new ATOM 0 HA TRP A 29 1.017 -8.507 1.891 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -0.913 -6.178 1.673 1.00 0.00 H new ATOM 0 HB3 TRP A 29 0.468 -6.343 2.739 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -0.402 -4.327 0.077 1.00 0.00 H new ATOM 0 HE1 TRP A 29 1.540 -3.606 -1.459 1.00 0.00 H new ATOM 0 HE3 TRP A 29 3.058 -7.823 1.461 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 4.247 -4.443 -1.979 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 5.310 -7.816 0.445 1.00 0.00 H new ATOM 0 HH2 TRP A 29 5.914 -6.135 -1.267 1.00 0.00 H new ATOM 495 N LEU A 30 -2.293 -8.635 1.794 1.00 0.00 N ATOM 496 CA LEU A 30 -3.457 -9.146 2.513 1.00 0.00 C ATOM 497 C LEU A 30 -3.253 -10.625 2.842 1.00 0.00 C ATOM 498 O LEU A 30 -3.530 -11.061 3.960 1.00 0.00 O ATOM 499 CB LEU A 30 -4.729 -8.954 1.666 1.00 0.00 C ATOM 500 CG LEU A 30 -5.408 -7.594 1.959 1.00 0.00 C ATOM 501 CD1 LEU A 30 -6.262 -7.699 3.230 1.00 0.00 C ATOM 502 CD2 LEU A 30 -4.373 -6.469 2.136 1.00 0.00 C ATOM 0 H LEU A 30 -2.484 -8.285 0.855 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.575 -8.591 3.444 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -4.475 -9.014 0.608 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -5.430 -9.763 1.872 1.00 0.00 H new ATOM 0 HG LEU A 30 -6.038 -7.349 1.104 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -6.737 -6.738 3.430 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -7.029 -8.461 3.091 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -5.628 -7.973 4.073 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -4.888 -5.530 2.340 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -3.713 -6.710 2.969 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -3.784 -6.369 1.224 1.00 0.00 H new ATOM 514 N LYS A 31 -2.749 -11.386 1.874 1.00 0.00 N ATOM 515 CA LYS A 31 -2.494 -12.807 2.089 1.00 0.00 C ATOM 516 C LYS A 31 -1.458 -12.994 3.197 1.00 0.00 C ATOM 517 O LYS A 31 -1.630 -13.829 4.089 1.00 0.00 O ATOM 518 CB LYS A 31 -1.995 -13.465 0.795 1.00 0.00 C ATOM 519 CG LYS A 31 -1.847 -14.973 1.027 1.00 0.00 C ATOM 520 CD LYS A 31 -1.407 -15.667 -0.266 1.00 0.00 C ATOM 521 CE LYS A 31 -1.278 -17.173 -0.017 1.00 0.00 C ATOM 522 NZ LYS A 31 -0.862 -17.846 -1.278 1.00 0.00 N ATOM 0 H LYS A 31 -2.511 -11.047 0.942 1.00 0.00 H new ATOM 0 HA LYS A 31 -3.428 -13.283 2.388 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -2.696 -13.276 -0.018 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -1.039 -13.034 0.498 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -1.116 -15.157 1.814 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -2.794 -15.390 1.368 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -2.132 -15.479 -1.058 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -0.454 -15.260 -0.604 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -0.546 -17.362 0.768 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -2.229 -17.579 0.329 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -0.773 -18.869 -1.113 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -1.576 -17.675 -2.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 0.054 -17.465 -1.589 1.00 0.00 H new ATOM 536 N SER A 32 -0.390 -12.202 3.138 1.00 0.00 N ATOM 537 CA SER A 32 0.671 -12.271 4.144 1.00 0.00 C ATOM 538 C SER A 32 0.137 -11.894 5.522 1.00 0.00 C ATOM 539 O SER A 32 0.564 -12.448 6.536 1.00 0.00 O ATOM 540 CB SER A 32 1.814 -11.328 3.769 1.00 0.00 C ATOM 541 OG SER A 32 1.313 -10.002 3.670 1.00 0.00 O ATOM 0 H SER A 32 -0.235 -11.507 2.408 1.00 0.00 H new ATOM 0 HA SER A 32 1.039 -13.296 4.177 1.00 0.00 H new ATOM 0 HB2 SER A 32 2.602 -11.376 4.520 1.00 0.00 H new ATOM 0 HB3 SER A 32 2.257 -11.634 2.821 1.00 0.00 H new ATOM 0 HG SER A 32 0.335 -10.025 3.618 1.00 0.00 H new ATOM 547 N GLY A 33 -0.796 -10.949 5.552 1.00 0.00 N ATOM 548 CA GLY A 33 -1.383 -10.509 6.813 1.00 0.00 C ATOM 549 C GLY A 33 -0.594 -9.350 7.412 1.00 0.00 C ATOM 550 O GLY A 33 -0.838 -8.941 8.548 1.00 0.00 O ATOM 0 H GLY A 33 -1.160 -10.476 4.725 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -2.416 -10.203 6.649 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -1.404 -11.341 7.517 1.00 0.00 H new ATOM 554 N ALA A 34 0.351 -8.826 6.644 1.00 0.00 N ATOM 555 CA ALA A 34 1.167 -7.720 7.117 1.00 0.00 C ATOM 556 C ALA A 34 0.287 -6.593 7.646 1.00 0.00 C ATOM 557 O ALA A 34 -0.940 -6.667 7.589 1.00 0.00 O ATOM 558 CB ALA A 34 2.055 -7.189 5.987 1.00 0.00 C ATOM 0 H ALA A 34 0.569 -9.146 5.700 1.00 0.00 H new ATOM 0 HA ALA A 34 1.799 -8.087 7.926 1.00 0.00 H new ATOM 0 HB1 ALA A 34 2.660 -6.361 6.358 1.00 0.00 H new ATOM 0 HB2 ALA A 34 2.709 -7.986 5.633 1.00 0.00 H new ATOM 0 HB3 ALA A 34 1.429 -6.841 5.165 1.00 0.00 H new ATOM 564 N THR A 35 0.925 -5.549 8.158 1.00 0.00 N ATOM 565 CA THR A 35 0.192 -4.407 8.691 1.00 0.00 C ATOM 566 C THR A 35 0.164 -3.285 7.667 1.00 0.00 C ATOM 567 O THR A 35 1.019 -3.220 6.793 1.00 0.00 O ATOM 568 CB THR A 35 0.871 -3.910 9.967 1.00 0.00 C ATOM 569 OG1 THR A 35 1.982 -3.096 9.625 1.00 0.00 O ATOM 570 CG2 THR A 35 1.357 -5.097 10.790 1.00 0.00 C ATOM 0 H THR A 35 1.940 -5.468 8.216 1.00 0.00 H new ATOM 0 HA THR A 35 -0.829 -4.715 8.916 1.00 0.00 H new ATOM 0 HB THR A 35 0.155 -3.332 10.551 1.00 0.00 H new ATOM 0 HG1 THR A 35 1.854 -2.197 9.993 1.00 0.00 H new ATOM 0 HG21 THR A 35 1.840 -4.737 11.698 1.00 0.00 H new ATOM 0 HG22 THR A 35 0.508 -5.727 11.056 1.00 0.00 H new ATOM 0 HG23 THR A 35 2.071 -5.677 10.205 1.00 0.00 H new ATOM 578 N TYR A 36 -0.814 -2.402 7.785 1.00 0.00 N ATOM 579 CA TYR A 36 -0.939 -1.279 6.857 1.00 0.00 C ATOM 580 C TYR A 36 0.289 -0.390 6.913 1.00 0.00 C ATOM 581 O TYR A 36 0.760 0.078 5.875 1.00 0.00 O ATOM 582 CB TYR A 36 -2.188 -0.459 7.189 1.00 0.00 C ATOM 583 CG TYR A 36 -3.342 -1.386 7.489 1.00 0.00 C ATOM 584 CD1 TYR A 36 -3.643 -2.447 6.622 1.00 0.00 C ATOM 585 CD2 TYR A 36 -4.120 -1.174 8.629 1.00 0.00 C ATOM 586 CE1 TYR A 36 -4.715 -3.290 6.896 1.00 0.00 C ATOM 587 CE2 TYR A 36 -5.198 -2.026 8.906 1.00 0.00 C ATOM 588 CZ TYR A 36 -5.495 -3.082 8.033 1.00 0.00 C ATOM 589 OH TYR A 36 -6.557 -3.921 8.293 1.00 0.00 O ATOM 0 H TYR A 36 -1.532 -2.436 8.509 1.00 0.00 H new ATOM 0 HA TYR A 36 -1.029 -1.681 5.848 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -1.994 0.185 8.047 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -2.440 0.192 6.352 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -3.041 -2.610 5.740 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -3.892 -0.356 9.296 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -4.943 -4.107 6.227 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -5.798 -1.869 9.790 1.00 0.00 H new ATOM 0 HH TYR A 36 -6.998 -3.643 9.123 1.00 0.00 H new ATOM 599 N GLU A 37 0.800 -0.167 8.116 1.00 0.00 N ATOM 600 CA GLU A 37 1.975 0.669 8.289 1.00 0.00 C ATOM 601 C GLU A 37 3.177 0.072 7.561 1.00 0.00 C ATOM 602 O GLU A 37 3.860 0.734 6.778 1.00 0.00 O ATOM 603 CB GLU A 37 2.290 0.801 9.780 1.00 0.00 C ATOM 604 CG GLU A 37 3.468 1.755 9.953 1.00 0.00 C ATOM 605 CD GLU A 37 3.760 1.995 11.431 1.00 0.00 C ATOM 606 OE1 GLU A 37 4.830 2.504 11.724 1.00 0.00 O ATOM 607 OE2 GLU A 37 2.915 1.670 12.249 1.00 0.00 O ATOM 0 H GLU A 37 0.420 -0.552 8.981 1.00 0.00 H new ATOM 0 HA GLU A 37 1.769 1.652 7.866 1.00 0.00 H new ATOM 0 HB2 GLU A 37 1.419 1.176 10.318 1.00 0.00 H new ATOM 0 HB3 GLU A 37 2.530 -0.175 10.203 1.00 0.00 H new ATOM 0 HG2 GLU A 37 4.351 1.341 9.466 1.00 0.00 H new ATOM 0 HG3 GLU A 37 3.248 2.703 9.463 1.00 0.00 H new ATOM 614 N GLN A 38 3.441 -1.185 7.826 1.00 0.00 N ATOM 615 CA GLN A 38 4.566 -1.849 7.201 1.00 0.00 C ATOM 616 C GLN A 38 4.442 -1.827 5.678 1.00 0.00 C ATOM 617 O GLN A 38 5.439 -1.622 4.974 1.00 0.00 O ATOM 618 CB GLN A 38 4.642 -3.276 7.710 1.00 0.00 C ATOM 619 CG GLN A 38 5.785 -4.007 7.013 1.00 0.00 C ATOM 620 CD GLN A 38 5.962 -5.386 7.628 1.00 0.00 C ATOM 621 OE1 GLN A 38 6.605 -5.526 8.668 1.00 0.00 O ATOM 622 NE2 GLN A 38 5.409 -6.419 7.057 1.00 0.00 N ATOM 0 H GLN A 38 2.899 -1.767 8.464 1.00 0.00 H new ATOM 0 HA GLN A 38 5.482 -1.319 7.461 1.00 0.00 H new ATOM 0 HB2 GLN A 38 4.798 -3.280 8.789 1.00 0.00 H new ATOM 0 HB3 GLN A 38 3.700 -3.791 7.522 1.00 0.00 H new ATOM 0 HG2 GLN A 38 5.575 -4.098 5.947 1.00 0.00 H new ATOM 0 HG3 GLN A 38 6.708 -3.434 7.109 1.00 0.00 H new ATOM 0 HE21 GLN A 38 4.876 -6.301 6.195 1.00 0.00 H new ATOM 0 HE22 GLN A 38 5.509 -7.345 7.472 1.00 0.00 H new ATOM 631 N ILE A 39 3.223 -2.056 5.172 1.00 0.00 N ATOM 632 CA ILE A 39 2.996 -2.070 3.728 1.00 0.00 C ATOM 633 C ILE A 39 3.290 -0.703 3.107 1.00 0.00 C ATOM 634 O ILE A 39 3.956 -0.614 2.065 1.00 0.00 O ATOM 635 CB ILE A 39 1.557 -2.468 3.424 1.00 0.00 C ATOM 636 CG1 ILE A 39 1.348 -3.912 3.865 1.00 0.00 C ATOM 637 CG2 ILE A 39 1.319 -2.392 1.910 1.00 0.00 C ATOM 638 CD1 ILE A 39 -0.153 -4.217 3.941 1.00 0.00 C ATOM 0 H ILE A 39 2.391 -2.232 5.736 1.00 0.00 H new ATOM 0 HA ILE A 39 3.676 -2.802 3.292 1.00 0.00 H new ATOM 0 HB ILE A 39 0.872 -1.800 3.946 1.00 0.00 H new ATOM 0 HG12 ILE A 39 1.832 -4.591 3.162 1.00 0.00 H new ATOM 0 HG13 ILE A 39 1.812 -4.076 4.838 1.00 0.00 H new ATOM 0 HG21 ILE A 39 0.290 -2.676 1.689 1.00 0.00 H new ATOM 0 HG22 ILE A 39 1.496 -1.374 1.564 1.00 0.00 H new ATOM 0 HG23 ILE A 39 2.001 -3.072 1.400 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -0.299 -5.250 4.257 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -0.624 -3.548 4.661 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -0.604 -4.070 2.960 1.00 0.00 H new ATOM 650 N LYS A 40 2.835 0.400 3.742 1.00 0.00 N ATOM 651 CA LYS A 40 3.145 1.704 3.153 1.00 0.00 C ATOM 652 C LYS A 40 4.614 1.978 3.250 1.00 0.00 C ATOM 653 O LYS A 40 5.125 2.643 2.373 1.00 0.00 O ATOM 654 CB LYS A 40 2.421 2.908 3.742 1.00 0.00 C ATOM 655 CG LYS A 40 2.659 3.033 5.242 1.00 0.00 C ATOM 656 CD LYS A 40 2.147 4.401 5.692 1.00 0.00 C ATOM 657 CE LYS A 40 2.449 4.619 7.171 1.00 0.00 C ATOM 658 NZ LYS A 40 2.062 6.005 7.539 1.00 0.00 N ATOM 0 H LYS A 40 2.289 0.412 4.604 1.00 0.00 H new ATOM 0 HA LYS A 40 2.792 1.605 2.127 1.00 0.00 H new ATOM 0 HB2 LYS A 40 2.760 3.816 3.243 1.00 0.00 H new ATOM 0 HB3 LYS A 40 1.352 2.819 3.550 1.00 0.00 H new ATOM 0 HG2 LYS A 40 2.140 2.238 5.777 1.00 0.00 H new ATOM 0 HG3 LYS A 40 3.720 2.930 5.469 1.00 0.00 H new ATOM 0 HD2 LYS A 40 2.616 5.186 5.099 1.00 0.00 H new ATOM 0 HD3 LYS A 40 1.073 4.470 5.519 1.00 0.00 H new ATOM 0 HE2 LYS A 40 1.900 3.900 7.778 1.00 0.00 H new ATOM 0 HE3 LYS A 40 3.509 4.458 7.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 1.442 5.982 8.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 2.916 6.558 7.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 1.557 6.447 6.744 1.00 0.00 H new ATOM 672 N GLU A 41 5.243 1.521 4.336 1.00 0.00 N ATOM 673 CA GLU A 41 6.665 1.747 4.527 1.00 0.00 C ATOM 674 C GLU A 41 7.416 1.162 3.345 1.00 0.00 C ATOM 675 O GLU A 41 8.253 1.835 2.753 1.00 0.00 O ATOM 676 CB GLU A 41 7.150 1.090 5.826 1.00 0.00 C ATOM 677 CG GLU A 41 8.647 1.357 6.026 1.00 0.00 C ATOM 678 CD GLU A 41 9.104 0.748 7.349 1.00 0.00 C ATOM 679 OE1 GLU A 41 10.207 1.052 7.772 1.00 0.00 O ATOM 680 OE2 GLU A 41 8.341 -0.013 7.921 1.00 0.00 O ATOM 0 H GLU A 41 4.790 0.998 5.085 1.00 0.00 H new ATOM 0 HA GLU A 41 6.851 2.819 4.597 1.00 0.00 H new ATOM 0 HB2 GLU A 41 6.587 1.482 6.673 1.00 0.00 H new ATOM 0 HB3 GLU A 41 6.966 0.016 5.790 1.00 0.00 H new ATOM 0 HG2 GLU A 41 9.216 0.929 5.201 1.00 0.00 H new ATOM 0 HG3 GLU A 41 8.839 2.430 6.023 1.00 0.00 H new ATOM 687 N TRP A 42 7.102 -0.080 2.987 1.00 0.00 N ATOM 688 CA TRP A 42 7.786 -0.701 1.856 1.00 0.00 C ATOM 689 C TRP A 42 7.533 0.099 0.588 1.00 0.00 C ATOM 690 O TRP A 42 8.445 0.345 -0.202 1.00 0.00 O ATOM 691 CB TRP A 42 7.285 -2.130 1.615 1.00 0.00 C ATOM 692 CG TRP A 42 7.592 -3.054 2.759 1.00 0.00 C ATOM 693 CD1 TRP A 42 8.673 -3.004 3.582 1.00 0.00 C ATOM 694 CD2 TRP A 42 6.810 -4.204 3.186 1.00 0.00 C ATOM 695 NE1 TRP A 42 8.592 -4.059 4.479 1.00 0.00 N ATOM 696 CE2 TRP A 42 7.463 -4.823 4.273 1.00 0.00 C ATOM 697 CE3 TRP A 42 5.600 -4.760 2.731 1.00 0.00 C ATOM 698 CZ2 TRP A 42 6.938 -5.961 4.886 1.00 0.00 C ATOM 699 CZ3 TRP A 42 5.068 -5.903 3.346 1.00 0.00 C ATOM 700 CH2 TRP A 42 5.738 -6.502 4.419 1.00 0.00 C ATOM 0 H TRP A 42 6.401 -0.661 3.446 1.00 0.00 H new ATOM 0 HA TRP A 42 8.849 -0.722 2.096 1.00 0.00 H new ATOM 0 HB2 TRP A 42 6.208 -2.110 1.449 1.00 0.00 H new ATOM 0 HB3 TRP A 42 7.740 -2.521 0.705 1.00 0.00 H new ATOM 0 HD1 TRP A 42 9.462 -2.267 3.544 1.00 0.00 H new ATOM 0 HE1 TRP A 42 9.285 -4.247 5.204 1.00 0.00 H new ATOM 0 HE3 TRP A 42 5.078 -4.304 1.903 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 7.456 -6.420 5.715 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 4.138 -6.322 2.990 1.00 0.00 H new ATOM 0 HH2 TRP A 42 5.326 -7.384 4.887 1.00 0.00 H new ATOM 711 N ILE A 43 6.283 0.497 0.406 1.00 0.00 N ATOM 712 CA ILE A 43 5.905 1.248 -0.784 1.00 0.00 C ATOM 713 C ILE A 43 6.629 2.588 -0.878 1.00 0.00 C ATOM 714 O ILE A 43 7.161 2.941 -1.926 1.00 0.00 O ATOM 715 CB ILE A 43 4.384 1.491 -0.779 1.00 0.00 C ATOM 716 CG1 ILE A 43 3.638 0.168 -0.987 1.00 0.00 C ATOM 717 CG2 ILE A 43 4.005 2.433 -1.917 1.00 0.00 C ATOM 718 CD1 ILE A 43 2.137 0.366 -0.728 1.00 0.00 C ATOM 0 H ILE A 43 5.520 0.316 1.058 1.00 0.00 H new ATOM 0 HA ILE A 43 6.195 0.653 -1.650 1.00 0.00 H new ATOM 0 HB ILE A 43 4.110 1.928 0.181 1.00 0.00 H new ATOM 0 HG12 ILE A 43 3.796 -0.192 -2.004 1.00 0.00 H new ATOM 0 HG13 ILE A 43 4.034 -0.592 -0.314 1.00 0.00 H new ATOM 0 HG21 ILE A 43 2.928 2.600 -1.907 1.00 0.00 H new ATOM 0 HG22 ILE A 43 4.521 3.384 -1.789 1.00 0.00 H new ATOM 0 HG23 ILE A 43 4.295 1.988 -2.869 1.00 0.00 H new ATOM 0 HD11 ILE A 43 1.614 -0.579 -0.878 1.00 0.00 H new ATOM 0 HD12 ILE A 43 1.986 0.706 0.297 1.00 0.00 H new ATOM 0 HD13 ILE A 43 1.744 1.112 -1.419 1.00 0.00 H new ATOM 730 N GLU A 44 6.662 3.336 0.200 1.00 0.00 N ATOM 731 CA GLU A 44 7.306 4.624 0.149 1.00 0.00 C ATOM 732 C GLU A 44 8.816 4.473 -0.045 1.00 0.00 C ATOM 733 O GLU A 44 9.418 5.272 -0.762 1.00 0.00 O ATOM 734 CB GLU A 44 6.900 5.495 1.357 1.00 0.00 C ATOM 735 CG GLU A 44 7.478 4.957 2.688 1.00 0.00 C ATOM 736 CD GLU A 44 8.301 6.036 3.398 1.00 0.00 C ATOM 737 OE1 GLU A 44 7.710 6.831 4.112 1.00 0.00 O ATOM 738 OE2 GLU A 44 9.506 6.057 3.203 1.00 0.00 O ATOM 0 H GLU A 44 6.260 3.082 1.102 1.00 0.00 H new ATOM 0 HA GLU A 44 6.954 5.167 -0.728 1.00 0.00 H new ATOM 0 HB2 GLU A 44 7.247 6.516 1.199 1.00 0.00 H new ATOM 0 HB3 GLU A 44 5.813 5.535 1.425 1.00 0.00 H new ATOM 0 HG2 GLU A 44 6.666 4.628 3.336 1.00 0.00 H new ATOM 0 HG3 GLU A 44 8.103 4.086 2.493 1.00 0.00 H new ATOM 745 N ASN A 45 9.423 3.442 0.542 1.00 0.00 N ATOM 746 CA ASN A 45 10.847 3.226 0.356 1.00 0.00 C ATOM 747 C ASN A 45 11.156 2.930 -1.114 1.00 0.00 C ATOM 748 O ASN A 45 12.119 3.455 -1.672 1.00 0.00 O ATOM 749 CB ASN A 45 11.313 2.058 1.235 1.00 0.00 C ATOM 750 CG ASN A 45 12.795 1.797 1.005 1.00 0.00 C ATOM 751 OD1 ASN A 45 13.370 2.304 0.041 1.00 0.00 O ATOM 752 ND2 ASN A 45 13.458 1.036 1.833 1.00 0.00 N ATOM 0 H ASN A 45 8.957 2.758 1.138 1.00 0.00 H new ATOM 0 HA ASN A 45 11.380 4.131 0.647 1.00 0.00 H new ATOM 0 HB2 ASN A 45 11.134 2.288 2.285 1.00 0.00 H new ATOM 0 HB3 ASN A 45 10.736 1.163 1.002 1.00 0.00 H new ATOM 0 HD21 ASN A 45 14.451 0.862 1.681 1.00 0.00 H new ATOM 0 HD22 ASN A 45 12.983 0.616 2.632 1.00 0.00 H new