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 21 SER OG : rot -24:sc= 0.474 USER MOD Set 1.2: A 22 HIS : no HE2:sc= 0.139 K(o=0.61,f=-1.2) USER MOD Set 2.1: A 16 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 77:sc= 0.882 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -0.901 X(o=-0.9,f=-0.61) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ -128:sc= -0.0579 (180deg=-0.48) USER MOD Single : A 32 SER OG : rot 1:sc= 0.517 USER MOD Single : A 35 THR OG1 : rot 142:sc= 0.632 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= -3.71! C(o=-3.7!,f=-4.3!) USER MOD Single : A 40 LYS NZ :NH3+ 150:sc= -2.26! (180deg=-4.71!) USER MOD Single : A 45 ASN : amide:sc= 0 K(o=0,f=-0.63) USER MOD ----------------------------------------------------------------- ATOM 21 N ALA A 2 -11.932 -1.480 0.693 1.00 0.00 N ATOM 22 CA ALA A 2 -12.155 -0.041 0.704 1.00 0.00 C ATOM 23 C ALA A 2 -11.445 0.588 1.892 1.00 0.00 C ATOM 24 O ALA A 2 -10.884 1.678 1.784 1.00 0.00 O ATOM 25 CB ALA A 2 -13.658 0.252 0.777 1.00 0.00 C ATOM 0 HA ALA A 2 -11.752 0.387 -0.214 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -13.819 1.330 0.785 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -14.156 -0.183 -0.090 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -14.070 -0.183 1.688 1.00 0.00 H new ATOM 31 N GLY A 3 -11.466 -0.103 3.027 1.00 0.00 N ATOM 32 CA GLY A 3 -10.816 0.411 4.224 1.00 0.00 C ATOM 33 C GLY A 3 -9.320 0.588 4.001 1.00 0.00 C ATOM 34 O GLY A 3 -8.734 1.607 4.376 1.00 0.00 O ATOM 0 H GLY A 3 -11.920 -1.009 3.142 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -11.261 1.366 4.502 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -10.985 -0.273 5.056 1.00 0.00 H new ATOM 38 N LEU A 4 -8.705 -0.410 3.384 1.00 0.00 N ATOM 39 CA LEU A 4 -7.276 -0.370 3.111 1.00 0.00 C ATOM 40 C LEU A 4 -6.952 0.824 2.217 1.00 0.00 C ATOM 41 O LEU A 4 -5.967 1.528 2.445 1.00 0.00 O ATOM 42 CB LEU A 4 -6.858 -1.668 2.411 1.00 0.00 C ATOM 43 CG LEU A 4 -5.336 -1.690 2.145 1.00 0.00 C ATOM 44 CD1 LEU A 4 -4.611 -2.293 3.338 1.00 0.00 C ATOM 45 CD2 LEU A 4 -5.048 -2.526 0.902 1.00 0.00 C ATOM 0 H LEU A 4 -9.173 -1.257 3.063 1.00 0.00 H new ATOM 0 HA LEU A 4 -6.731 -0.269 4.049 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -7.135 -2.523 3.028 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -7.397 -1.767 1.469 1.00 0.00 H new ATOM 0 HG LEU A 4 -4.986 -0.670 1.989 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -3.539 -2.305 3.144 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -4.812 -1.694 4.226 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -4.962 -3.312 3.500 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -3.974 -2.541 0.715 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -5.404 -3.544 1.058 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -5.560 -2.090 0.044 1.00 0.00 H new ATOM 57 N LEU A 5 -7.774 1.030 1.194 1.00 0.00 N ATOM 58 CA LEU A 5 -7.552 2.130 0.267 1.00 0.00 C ATOM 59 C LEU A 5 -7.649 3.461 0.998 1.00 0.00 C ATOM 60 O LEU A 5 -6.812 4.338 0.807 1.00 0.00 O ATOM 61 CB LEU A 5 -8.599 2.088 -0.853 1.00 0.00 C ATOM 62 CG LEU A 5 -8.382 0.840 -1.710 1.00 0.00 C ATOM 63 CD1 LEU A 5 -9.500 0.737 -2.747 1.00 0.00 C ATOM 64 CD2 LEU A 5 -7.020 0.916 -2.420 1.00 0.00 C ATOM 0 H LEU A 5 -8.591 0.456 0.988 1.00 0.00 H new ATOM 0 HA LEU A 5 -6.555 2.028 -0.162 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -9.602 2.079 -0.427 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -8.523 2.983 -1.470 1.00 0.00 H new ATOM 0 HG LEU A 5 -8.396 -0.042 -1.069 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -9.348 -0.152 -3.359 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -10.462 0.667 -2.239 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -9.489 1.622 -3.383 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -6.876 0.022 -3.027 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -6.992 1.798 -3.060 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -6.225 0.982 -1.677 1.00 0.00 H new ATOM 76 N ARG A 6 -8.661 3.600 1.850 1.00 0.00 N ATOM 77 CA ARG A 6 -8.840 4.840 2.597 1.00 0.00 C ATOM 78 C ARG A 6 -7.623 5.115 3.473 1.00 0.00 C ATOM 79 O ARG A 6 -7.137 6.242 3.551 1.00 0.00 O ATOM 80 CB ARG A 6 -10.108 4.747 3.464 1.00 0.00 C ATOM 81 CG ARG A 6 -10.371 6.091 4.180 1.00 0.00 C ATOM 82 CD ARG A 6 -9.856 6.034 5.620 1.00 0.00 C ATOM 83 NE ARG A 6 -10.118 7.297 6.300 1.00 0.00 N ATOM 84 CZ ARG A 6 -9.555 7.581 7.474 1.00 0.00 C ATOM 85 NH1 ARG A 6 -9.803 8.726 8.059 1.00 0.00 N ATOM 86 NH2 ARG A 6 -8.756 6.714 8.042 1.00 0.00 N ATOM 0 H ARG A 6 -9.360 2.881 2.038 1.00 0.00 H new ATOM 0 HA ARG A 6 -8.949 5.663 1.891 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -10.964 4.486 2.841 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -9.995 3.951 4.200 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -9.878 6.900 3.642 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -11.439 6.310 4.177 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -10.341 5.217 6.155 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -8.786 5.826 5.623 1.00 0.00 H new ATOM 0 HE ARG A 6 -10.745 7.977 5.869 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -10.427 9.400 7.616 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -9.372 8.943 8.958 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -8.565 5.822 7.586 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -8.325 6.930 8.941 1.00 0.00 H new ATOM 100 N PHE A 7 -7.147 4.076 4.139 1.00 0.00 N ATOM 101 CA PHE A 7 -5.999 4.200 5.020 1.00 0.00 C ATOM 102 C PHE A 7 -4.760 4.663 4.252 1.00 0.00 C ATOM 103 O PHE A 7 -4.029 5.562 4.707 1.00 0.00 O ATOM 104 CB PHE A 7 -5.733 2.840 5.675 1.00 0.00 C ATOM 105 CG PHE A 7 -4.647 2.971 6.710 1.00 0.00 C ATOM 106 CD1 PHE A 7 -3.356 2.521 6.419 1.00 0.00 C ATOM 107 CD2 PHE A 7 -4.929 3.533 7.962 1.00 0.00 C ATOM 108 CE1 PHE A 7 -2.342 2.633 7.378 1.00 0.00 C ATOM 109 CE2 PHE A 7 -3.914 3.646 8.920 1.00 0.00 C ATOM 110 CZ PHE A 7 -2.621 3.195 8.629 1.00 0.00 C ATOM 0 H PHE A 7 -7.539 3.136 4.086 1.00 0.00 H new ATOM 0 HA PHE A 7 -6.215 4.949 5.782 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.646 2.466 6.139 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.439 2.113 4.917 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -3.141 2.087 5.454 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -5.927 3.878 8.188 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -1.345 2.286 7.152 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -4.129 4.082 9.885 1.00 0.00 H new ATOM 0 HZ PHE A 7 -1.839 3.281 9.369 1.00 0.00 H new ATOM 120 N LEU A 8 -4.523 4.046 3.106 1.00 0.00 N ATOM 121 CA LEU A 8 -3.371 4.398 2.296 1.00 0.00 C ATOM 122 C LEU A 8 -3.475 5.854 1.845 1.00 0.00 C ATOM 123 O LEU A 8 -2.490 6.588 1.864 1.00 0.00 O ATOM 124 CB LEU A 8 -3.293 3.460 1.081 1.00 0.00 C ATOM 125 CG LEU A 8 -2.856 2.057 1.543 1.00 0.00 C ATOM 126 CD1 LEU A 8 -3.388 1.014 0.565 1.00 0.00 C ATOM 127 CD2 LEU A 8 -1.328 1.966 1.558 1.00 0.00 C ATOM 0 H LEU A 8 -5.108 3.305 2.719 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.462 4.286 2.887 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -4.263 3.406 0.587 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -2.585 3.851 0.351 1.00 0.00 H new ATOM 0 HG LEU A 8 -3.249 1.877 2.544 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -3.080 0.020 0.890 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -4.476 1.065 0.535 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.988 1.211 -0.430 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -1.026 0.971 1.886 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -0.943 2.150 0.555 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -0.926 2.712 2.244 1.00 0.00 H new ATOM 139 N LEU A 9 -4.674 6.264 1.439 1.00 0.00 N ATOM 140 CA LEU A 9 -4.900 7.640 0.980 1.00 0.00 C ATOM 141 C LEU A 9 -4.617 8.636 2.106 1.00 0.00 C ATOM 142 O LEU A 9 -3.972 9.663 1.893 1.00 0.00 O ATOM 143 CB LEU A 9 -6.369 7.784 0.519 1.00 0.00 C ATOM 144 CG LEU A 9 -6.565 8.922 -0.512 1.00 0.00 C ATOM 145 CD1 LEU A 9 -5.793 10.178 -0.118 1.00 0.00 C ATOM 146 CD2 LEU A 9 -6.113 8.453 -1.896 1.00 0.00 C ATOM 0 H LEU A 9 -5.503 5.670 1.417 1.00 0.00 H new ATOM 0 HA LEU A 9 -4.225 7.853 0.151 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -6.702 6.843 0.082 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.001 7.973 1.387 1.00 0.00 H new ATOM 0 HG LEU A 9 -7.626 9.172 -0.534 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.955 10.954 -0.866 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.142 10.530 0.853 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -4.729 9.948 -0.059 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -6.254 9.258 -2.617 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.059 8.178 -1.861 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -6.704 7.588 -2.198 1.00 0.00 H new ATOM 158 N SER A 10 -5.117 8.331 3.304 1.00 0.00 N ATOM 159 CA SER A 10 -4.925 9.209 4.452 1.00 0.00 C ATOM 160 C SER A 10 -3.449 9.379 4.789 1.00 0.00 C ATOM 161 O SER A 10 -3.007 10.479 5.131 1.00 0.00 O ATOM 162 CB SER A 10 -5.646 8.621 5.657 1.00 0.00 C ATOM 163 OG SER A 10 -7.022 8.460 5.339 1.00 0.00 O ATOM 0 H SER A 10 -5.655 7.487 3.501 1.00 0.00 H new ATOM 0 HA SER A 10 -5.331 10.189 4.200 1.00 0.00 H new ATOM 0 HB2 SER A 10 -5.207 7.661 5.927 1.00 0.00 H new ATOM 0 HB3 SER A 10 -5.533 9.277 6.520 1.00 0.00 H new ATOM 0 HG SER A 10 -7.136 7.669 4.772 1.00 0.00 H new ATOM 169 N LYS A 11 -2.687 8.292 4.704 1.00 0.00 N ATOM 170 CA LYS A 11 -1.264 8.363 5.017 1.00 0.00 C ATOM 171 C LYS A 11 -0.492 9.110 3.925 1.00 0.00 C ATOM 172 O LYS A 11 0.403 9.899 4.229 1.00 0.00 O ATOM 173 CB LYS A 11 -0.684 6.958 5.185 1.00 0.00 C ATOM 174 CG LYS A 11 -1.322 6.243 6.388 1.00 0.00 C ATOM 175 CD LYS A 11 -0.903 6.924 7.697 1.00 0.00 C ATOM 176 CE LYS A 11 -1.103 5.954 8.861 1.00 0.00 C ATOM 177 NZ LYS A 11 -0.603 6.585 10.111 1.00 0.00 N ATOM 0 H LYS A 11 -3.022 7.369 4.427 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.158 8.912 5.953 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.856 6.378 4.278 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.395 7.020 5.324 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.408 6.258 6.294 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.017 5.197 6.401 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.141 7.232 7.641 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.494 7.826 7.856 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.158 5.702 8.963 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.570 5.023 8.670 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.736 5.930 10.908 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.408 6.805 10.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.131 7.462 10.292 1.00 0.00 H new ATOM 191 N GLY A 12 -0.835 8.861 2.665 1.00 0.00 N ATOM 192 CA GLY A 12 -0.161 9.535 1.558 1.00 0.00 C ATOM 193 C GLY A 12 -0.842 9.236 0.232 1.00 0.00 C ATOM 194 O GLY A 12 -1.672 8.331 0.127 1.00 0.00 O ATOM 0 H GLY A 12 -1.566 8.206 2.386 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.157 10.611 1.733 1.00 0.00 H new ATOM 0 HA3 GLY A 12 0.880 9.215 1.515 1.00 0.00 H new ATOM 198 N ARG A 13 -0.485 10.009 -0.782 1.00 0.00 N ATOM 199 CA ARG A 13 -1.064 9.829 -2.106 1.00 0.00 C ATOM 200 C ARG A 13 -0.259 8.813 -2.904 1.00 0.00 C ATOM 201 O ARG A 13 -0.808 8.080 -3.730 1.00 0.00 O ATOM 202 CB ARG A 13 -1.080 11.155 -2.860 1.00 0.00 C ATOM 203 CG ARG A 13 -1.793 10.978 -4.202 1.00 0.00 C ATOM 204 CD ARG A 13 -1.799 12.320 -4.934 1.00 0.00 C ATOM 205 NE ARG A 13 -0.437 12.724 -5.258 1.00 0.00 N ATOM 206 CZ ARG A 13 -0.188 13.898 -5.821 1.00 0.00 C ATOM 207 NH1 ARG A 13 1.036 14.223 -6.130 1.00 0.00 N ATOM 208 NH2 ARG A 13 -1.167 14.727 -6.063 1.00 0.00 N ATOM 0 H ARG A 13 0.199 10.763 -0.715 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.085 9.466 -1.984 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -1.586 11.916 -2.266 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -0.060 11.504 -3.023 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -1.286 10.222 -4.802 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.813 10.629 -4.045 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.389 12.242 -5.847 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -2.273 13.079 -4.312 1.00 0.00 H new ATOM 0 HE ARG A 13 0.337 12.094 -5.048 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.800 13.575 -5.939 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.230 15.126 -6.563 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -2.124 14.471 -5.819 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -0.975 15.630 -6.496 1.00 0.00 H new ATOM 222 N ALA A 14 1.043 8.771 -2.648 1.00 0.00 N ATOM 223 CA ALA A 14 1.908 7.841 -3.344 1.00 0.00 C ATOM 224 C ALA A 14 1.496 6.405 -3.039 1.00 0.00 C ATOM 225 O ALA A 14 1.416 5.573 -3.941 1.00 0.00 O ATOM 226 CB ALA A 14 3.353 8.070 -2.914 1.00 0.00 C ATOM 0 H ALA A 14 1.515 9.367 -1.968 1.00 0.00 H new ATOM 0 HA ALA A 14 1.819 8.008 -4.417 1.00 0.00 H new ATOM 0 HB1 ALA A 14 4.004 7.370 -3.438 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.648 9.091 -3.157 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.442 7.913 -1.839 1.00 0.00 H new ATOM 232 N LEU A 15 1.233 6.122 -1.771 1.00 0.00 N ATOM 233 CA LEU A 15 0.836 4.781 -1.371 1.00 0.00 C ATOM 234 C LEU A 15 -0.443 4.371 -2.088 1.00 0.00 C ATOM 235 O LEU A 15 -0.563 3.249 -2.580 1.00 0.00 O ATOM 236 CB LEU A 15 0.569 4.761 0.128 1.00 0.00 C ATOM 237 CG LEU A 15 1.744 5.382 0.872 1.00 0.00 C ATOM 238 CD1 LEU A 15 1.361 5.522 2.345 1.00 0.00 C ATOM 239 CD2 LEU A 15 2.982 4.488 0.717 1.00 0.00 C ATOM 0 H LEU A 15 1.287 6.797 -1.008 1.00 0.00 H new ATOM 0 HA LEU A 15 1.638 4.090 -1.629 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -0.345 5.311 0.351 1.00 0.00 H new ATOM 0 HB3 LEU A 15 0.415 3.736 0.465 1.00 0.00 H new ATOM 0 HG LEU A 15 1.980 6.364 0.463 1.00 0.00 H new ATOM 0 HD11 LEU A 15 2.190 5.965 2.896 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.483 6.162 2.433 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.136 4.538 2.758 1.00 0.00 H new ATOM 0 HD21 LEU A 15 3.822 4.934 1.250 1.00 0.00 H new ATOM 0 HD22 LEU A 15 2.772 3.501 1.130 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.232 4.393 -0.340 1.00 0.00 H new ATOM 251 N TYR A 16 -1.394 5.297 -2.138 1.00 0.00 N ATOM 252 CA TYR A 16 -2.674 5.048 -2.794 1.00 0.00 C ATOM 253 C TYR A 16 -2.474 4.745 -4.279 1.00 0.00 C ATOM 254 O TYR A 16 -3.061 3.796 -4.810 1.00 0.00 O ATOM 255 CB TYR A 16 -3.581 6.274 -2.625 1.00 0.00 C ATOM 256 CG TYR A 16 -4.882 6.084 -3.372 1.00 0.00 C ATOM 257 CD1 TYR A 16 -5.146 6.831 -4.525 1.00 0.00 C ATOM 258 CD2 TYR A 16 -5.828 5.167 -2.901 1.00 0.00 C ATOM 259 CE1 TYR A 16 -6.357 6.671 -5.199 1.00 0.00 C ATOM 260 CE2 TYR A 16 -7.041 5.005 -3.579 1.00 0.00 C ATOM 261 CZ TYR A 16 -7.303 5.754 -4.733 1.00 0.00 C ATOM 262 OH TYR A 16 -8.499 5.604 -5.407 1.00 0.00 O ATOM 0 H TYR A 16 -1.303 6.228 -1.732 1.00 0.00 H new ATOM 0 HA TYR A 16 -3.143 4.180 -2.331 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -3.784 6.439 -1.567 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -3.071 7.164 -2.994 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -4.412 7.532 -4.894 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -5.622 4.585 -2.015 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -6.564 7.257 -6.082 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -7.775 4.303 -3.213 1.00 0.00 H new ATOM 0 HH TYR A 16 -9.046 4.927 -4.956 1.00 0.00 H new ATOM 272 N ASN A 17 -1.655 5.548 -4.939 1.00 0.00 N ATOM 273 CA ASN A 17 -1.403 5.344 -6.357 1.00 0.00 C ATOM 274 C ASN A 17 -0.761 3.982 -6.581 1.00 0.00 C ATOM 275 O ASN A 17 -1.114 3.275 -7.521 1.00 0.00 O ATOM 276 CB ASN A 17 -0.482 6.442 -6.895 1.00 0.00 C ATOM 277 CG ASN A 17 -1.265 7.735 -7.114 1.00 0.00 C ATOM 278 OD1 ASN A 17 -0.793 8.822 -6.777 1.00 0.00 O ATOM 279 ND2 ASN A 17 -2.441 7.678 -7.673 1.00 0.00 N ATOM 0 H ASN A 17 -1.159 6.337 -4.523 1.00 0.00 H new ATOM 0 HA ASN A 17 -2.353 5.386 -6.889 1.00 0.00 H new ATOM 0 HB2 ASN A 17 0.333 6.618 -6.193 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -0.031 6.119 -7.833 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -2.972 8.534 -7.832 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -2.830 6.777 -7.951 1.00 0.00 H new ATOM 286 N TRP A 18 0.188 3.621 -5.720 1.00 0.00 N ATOM 287 CA TRP A 18 0.871 2.341 -5.852 1.00 0.00 C ATOM 288 C TRP A 18 -0.115 1.179 -5.748 1.00 0.00 C ATOM 289 O TRP A 18 -0.057 0.228 -6.536 1.00 0.00 O ATOM 290 CB TRP A 18 1.937 2.205 -4.765 1.00 0.00 C ATOM 291 CG TRP A 18 2.480 0.814 -4.774 1.00 0.00 C ATOM 292 CD1 TRP A 18 2.084 -0.173 -3.938 1.00 0.00 C ATOM 293 CD2 TRP A 18 3.497 0.234 -5.641 1.00 0.00 C ATOM 294 NE1 TRP A 18 2.791 -1.319 -4.232 1.00 0.00 N ATOM 295 CE2 TRP A 18 3.677 -1.120 -5.272 1.00 0.00 C ATOM 296 CE3 TRP A 18 4.278 0.743 -6.697 1.00 0.00 C ATOM 297 CZ2 TRP A 18 4.589 -1.941 -5.925 1.00 0.00 C ATOM 298 CZ3 TRP A 18 5.203 -0.085 -7.357 1.00 0.00 C ATOM 299 CH2 TRP A 18 5.359 -1.424 -6.970 1.00 0.00 C ATOM 0 H TRP A 18 0.497 4.191 -4.933 1.00 0.00 H new ATOM 0 HA TRP A 18 1.342 2.308 -6.834 1.00 0.00 H new ATOM 0 HB2 TRP A 18 2.740 2.922 -4.936 1.00 0.00 H new ATOM 0 HB3 TRP A 18 1.508 2.434 -3.789 1.00 0.00 H new ATOM 0 HD1 TRP A 18 1.335 -0.078 -3.165 1.00 0.00 H new ATOM 0 HE1 TRP A 18 2.674 -2.206 -3.741 1.00 0.00 H new ATOM 0 HE3 TRP A 18 4.166 1.773 -7.001 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 4.702 -2.973 -5.626 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 5.797 0.312 -8.167 1.00 0.00 H new ATOM 0 HH2 TRP A 18 6.073 -2.054 -7.479 1.00 0.00 H new ATOM 310 N ALA A 19 -1.006 1.252 -4.767 1.00 0.00 N ATOM 311 CA ALA A 19 -1.985 0.193 -4.572 1.00 0.00 C ATOM 312 C ALA A 19 -2.886 0.075 -5.797 1.00 0.00 C ATOM 313 O ALA A 19 -3.209 -1.027 -6.233 1.00 0.00 O ATOM 314 CB ALA A 19 -2.844 0.490 -3.342 1.00 0.00 C ATOM 0 H ALA A 19 -1.070 2.023 -4.103 1.00 0.00 H new ATOM 0 HA ALA A 19 -1.452 -0.746 -4.424 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.573 -0.309 -3.206 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.207 0.554 -2.460 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.365 1.437 -3.482 1.00 0.00 H new ATOM 320 N LYS A 20 -3.288 1.218 -6.350 1.00 0.00 N ATOM 321 CA LYS A 20 -4.154 1.218 -7.527 1.00 0.00 C ATOM 322 C LYS A 20 -3.436 0.601 -8.725 1.00 0.00 C ATOM 323 O LYS A 20 -4.008 -0.198 -9.466 1.00 0.00 O ATOM 324 CB LYS A 20 -4.586 2.648 -7.868 1.00 0.00 C ATOM 325 CG LYS A 20 -5.600 2.615 -9.013 1.00 0.00 C ATOM 326 CD LYS A 20 -6.013 4.046 -9.379 1.00 0.00 C ATOM 327 CE LYS A 20 -7.024 4.585 -8.353 1.00 0.00 C ATOM 328 NZ LYS A 20 -7.661 5.838 -8.866 1.00 0.00 N ATOM 0 H LYS A 20 -3.032 2.144 -6.008 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.036 0.620 -7.299 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -5.026 3.125 -6.992 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.719 3.243 -8.153 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.167 2.118 -9.881 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.476 2.037 -8.719 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -5.134 4.690 -9.408 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -6.452 4.062 -10.376 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -7.789 3.834 -8.156 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.522 4.785 -7.407 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -8.342 6.193 -8.165 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -6.928 6.557 -9.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -8.156 5.636 -9.758 1.00 0.00 H new ATOM 342 N SER A 21 -2.181 0.983 -8.913 1.00 0.00 N ATOM 343 CA SER A 21 -1.392 0.474 -10.026 1.00 0.00 C ATOM 344 C SER A 21 -1.206 -1.041 -9.950 1.00 0.00 C ATOM 345 O SER A 21 -1.281 -1.727 -10.972 1.00 0.00 O ATOM 346 CB SER A 21 -0.031 1.155 -10.021 1.00 0.00 C ATOM 347 OG SER A 21 0.607 0.903 -8.776 1.00 0.00 O ATOM 0 H SER A 21 -1.688 1.642 -8.311 1.00 0.00 H new ATOM 0 HA SER A 21 -1.928 0.694 -10.950 1.00 0.00 H new ATOM 0 HB2 SER A 21 0.581 0.779 -10.841 1.00 0.00 H new ATOM 0 HB3 SER A 21 -0.146 2.228 -10.175 1.00 0.00 H new ATOM 0 HG SER A 21 -0.070 0.708 -8.095 1.00 0.00 H new ATOM 353 N HIS A 22 -0.950 -1.570 -8.751 1.00 0.00 N ATOM 354 CA HIS A 22 -0.740 -3.014 -8.597 1.00 0.00 C ATOM 355 C HIS A 22 -1.649 -3.584 -7.516 1.00 0.00 C ATOM 356 O HIS A 22 -1.273 -3.671 -6.349 1.00 0.00 O ATOM 357 CB HIS A 22 0.728 -3.290 -8.246 1.00 0.00 C ATOM 358 CG HIS A 22 1.580 -3.034 -9.454 1.00 0.00 C ATOM 359 ND1 HIS A 22 1.981 -1.760 -9.818 1.00 0.00 N ATOM 360 CD2 HIS A 22 2.127 -3.880 -10.384 1.00 0.00 C ATOM 361 CE1 HIS A 22 2.740 -1.873 -10.922 1.00 0.00 C ATOM 362 NE2 HIS A 22 2.862 -3.146 -11.310 1.00 0.00 N ATOM 0 H HIS A 22 -0.884 -1.033 -7.886 1.00 0.00 H new ATOM 0 HA HIS A 22 -0.985 -3.501 -9.541 1.00 0.00 H new ATOM 0 HB2 HIS A 22 1.044 -2.651 -7.421 1.00 0.00 H new ATOM 0 HB3 HIS A 22 0.847 -4.321 -7.914 1.00 0.00 H new ATOM 0 HD1 HIS A 22 1.744 -0.893 -9.336 1.00 0.00 H new ATOM 0 HD2 HIS A 22 2.006 -4.953 -10.396 1.00 0.00 H new ATOM 0 HE1 HIS A 22 3.195 -1.037 -11.433 1.00 0.00 H new ATOM 371 N VAL A 23 -2.845 -3.992 -7.921 1.00 0.00 N ATOM 372 CA VAL A 23 -3.789 -4.569 -6.983 1.00 0.00 C ATOM 373 C VAL A 23 -3.243 -5.898 -6.466 1.00 0.00 C ATOM 374 O VAL A 23 -3.600 -6.373 -5.380 1.00 0.00 O ATOM 375 CB VAL A 23 -5.147 -4.789 -7.654 1.00 0.00 C ATOM 376 CG1 VAL A 23 -5.707 -3.446 -8.133 1.00 0.00 C ATOM 377 CG2 VAL A 23 -4.978 -5.728 -8.856 1.00 0.00 C ATOM 0 H VAL A 23 -3.179 -3.934 -8.883 1.00 0.00 H new ATOM 0 HA VAL A 23 -3.924 -3.880 -6.149 1.00 0.00 H new ATOM 0 HB VAL A 23 -5.836 -5.235 -6.937 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -6.674 -3.604 -8.611 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -5.828 -2.778 -7.281 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -5.018 -2.999 -8.849 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -5.945 -5.885 -9.334 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -4.287 -5.282 -9.572 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -4.581 -6.685 -8.517 1.00 0.00 H new ATOM 387 N GLY A 24 -2.387 -6.515 -7.265 1.00 0.00 N ATOM 388 CA GLY A 24 -1.802 -7.789 -6.883 1.00 0.00 C ATOM 389 C GLY A 24 -0.963 -7.645 -5.622 1.00 0.00 C ATOM 390 O GLY A 24 -1.004 -8.492 -4.745 1.00 0.00 O ATOM 0 H GLY A 24 -2.085 -6.159 -8.172 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.592 -8.521 -6.717 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -1.182 -8.167 -7.696 1.00 0.00 H new ATOM 394 N LYS A 25 -0.213 -6.550 -5.520 1.00 0.00 N ATOM 395 CA LYS A 25 0.624 -6.321 -4.343 1.00 0.00 C ATOM 396 C LYS A 25 -0.248 -6.216 -3.092 1.00 0.00 C ATOM 397 O LYS A 25 0.108 -6.742 -2.026 1.00 0.00 O ATOM 398 CB LYS A 25 1.435 -5.030 -4.523 1.00 0.00 C ATOM 399 CG LYS A 25 2.431 -5.168 -5.694 1.00 0.00 C ATOM 400 CD LYS A 25 3.697 -5.913 -5.247 1.00 0.00 C ATOM 401 CE LYS A 25 4.661 -6.023 -6.430 1.00 0.00 C ATOM 402 NZ LYS A 25 5.898 -6.724 -5.990 1.00 0.00 N ATOM 0 H LYS A 25 -0.167 -5.816 -6.227 1.00 0.00 H new ATOM 0 HA LYS A 25 1.309 -7.161 -4.227 1.00 0.00 H new ATOM 0 HB2 LYS A 25 0.760 -4.194 -4.710 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.976 -4.804 -3.604 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.959 -5.704 -6.517 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.698 -4.180 -6.069 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.173 -5.383 -4.423 1.00 0.00 H new ATOM 0 HD3 LYS A 25 3.438 -6.906 -4.880 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.191 -6.569 -7.248 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.906 -5.031 -6.808 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.557 -6.801 -6.791 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.348 -6.185 -5.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.655 -7.676 -5.649 1.00 0.00 H new ATOM 416 N VAL A 26 -1.390 -5.545 -3.240 1.00 0.00 N ATOM 417 CA VAL A 26 -2.330 -5.371 -2.142 1.00 0.00 C ATOM 418 C VAL A 26 -2.831 -6.721 -1.670 1.00 0.00 C ATOM 419 O VAL A 26 -2.849 -7.008 -0.467 1.00 0.00 O ATOM 420 CB VAL A 26 -3.513 -4.525 -2.608 1.00 0.00 C ATOM 421 CG1 VAL A 26 -4.606 -4.522 -1.539 1.00 0.00 C ATOM 422 CG2 VAL A 26 -3.044 -3.093 -2.854 1.00 0.00 C ATOM 0 H VAL A 26 -1.684 -5.112 -4.116 1.00 0.00 H new ATOM 0 HA VAL A 26 -1.824 -4.868 -1.318 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.914 -4.947 -3.530 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -5.446 -3.916 -1.879 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -4.943 -5.543 -1.361 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -4.209 -4.104 -0.614 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -3.886 -2.486 -3.187 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -2.641 -2.678 -1.930 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -2.270 -3.090 -3.621 1.00 0.00 H new ATOM 432 N TRP A 27 -3.215 -7.556 -2.634 1.00 0.00 N ATOM 433 CA TRP A 27 -3.708 -8.894 -2.321 1.00 0.00 C ATOM 434 C TRP A 27 -2.627 -9.712 -1.635 1.00 0.00 C ATOM 435 O TRP A 27 -2.901 -10.425 -0.673 1.00 0.00 O ATOM 436 CB TRP A 27 -4.165 -9.614 -3.592 1.00 0.00 C ATOM 437 CG TRP A 27 -5.473 -9.039 -4.039 1.00 0.00 C ATOM 438 CD1 TRP A 27 -5.676 -8.370 -5.199 1.00 0.00 C ATOM 439 CD2 TRP A 27 -6.757 -9.068 -3.351 1.00 0.00 C ATOM 440 NE1 TRP A 27 -7.005 -7.978 -5.259 1.00 0.00 N ATOM 441 CE2 TRP A 27 -7.712 -8.391 -4.148 1.00 0.00 C ATOM 442 CE3 TRP A 27 -7.190 -9.610 -2.123 1.00 0.00 C ATOM 443 CZ2 TRP A 27 -9.039 -8.254 -3.743 1.00 0.00 C ATOM 444 CZ3 TRP A 27 -8.528 -9.473 -1.716 1.00 0.00 C ATOM 445 CH2 TRP A 27 -9.449 -8.798 -2.526 1.00 0.00 C ATOM 0 H TRP A 27 -3.194 -7.332 -3.629 1.00 0.00 H new ATOM 0 HA TRP A 27 -4.559 -8.789 -1.648 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -3.417 -9.502 -4.377 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -4.269 -10.682 -3.402 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -4.927 -8.174 -5.952 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -7.411 -7.449 -6.031 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -6.488 -10.134 -1.491 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -9.746 -7.729 -4.369 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -8.848 -9.891 -0.773 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -10.477 -8.699 -2.209 1.00 0.00 H new ATOM 456 N GLU A 28 -1.411 -9.619 -2.149 1.00 0.00 N ATOM 457 CA GLU A 28 -0.295 -10.371 -1.596 1.00 0.00 C ATOM 458 C GLU A 28 -0.051 -10.015 -0.127 1.00 0.00 C ATOM 459 O GLU A 28 0.128 -10.910 0.700 1.00 0.00 O ATOM 460 CB GLU A 28 0.965 -10.087 -2.412 1.00 0.00 C ATOM 461 CG GLU A 28 2.092 -11.021 -1.950 1.00 0.00 C ATOM 462 CD GLU A 28 1.778 -12.461 -2.348 1.00 0.00 C ATOM 463 OE1 GLU A 28 2.499 -13.347 -1.915 1.00 0.00 O ATOM 464 OE2 GLU A 28 0.823 -12.663 -3.084 1.00 0.00 O ATOM 0 H GLU A 28 -1.171 -9.031 -2.947 1.00 0.00 H new ATOM 0 HA GLU A 28 -0.541 -11.432 -1.647 1.00 0.00 H new ATOM 0 HB2 GLU A 28 0.766 -10.236 -3.473 1.00 0.00 H new ATOM 0 HB3 GLU A 28 1.266 -9.047 -2.287 1.00 0.00 H new ATOM 0 HG2 GLU A 28 3.037 -10.711 -2.395 1.00 0.00 H new ATOM 0 HG3 GLU A 28 2.211 -10.952 -0.869 1.00 0.00 H new ATOM 471 N TRP A 29 -0.037 -8.718 0.212 1.00 0.00 N ATOM 472 CA TRP A 29 0.196 -8.337 1.607 1.00 0.00 C ATOM 473 C TRP A 29 -0.946 -8.823 2.481 1.00 0.00 C ATOM 474 O TRP A 29 -0.730 -9.282 3.604 1.00 0.00 O ATOM 475 CB TRP A 29 0.315 -6.817 1.803 1.00 0.00 C ATOM 476 CG TRP A 29 1.149 -6.158 0.739 1.00 0.00 C ATOM 477 CD1 TRP A 29 0.754 -5.070 0.049 1.00 0.00 C ATOM 478 CD2 TRP A 29 2.493 -6.469 0.256 1.00 0.00 C ATOM 479 NE1 TRP A 29 1.736 -4.712 -0.851 1.00 0.00 N ATOM 480 CE2 TRP A 29 2.829 -5.539 -0.761 1.00 0.00 C ATOM 481 CE3 TRP A 29 3.437 -7.454 0.575 1.00 0.00 C ATOM 482 CZ2 TRP A 29 4.050 -5.584 -1.431 1.00 0.00 C ATOM 483 CZ3 TRP A 29 4.670 -7.498 -0.094 1.00 0.00 C ATOM 484 CH2 TRP A 29 4.976 -6.565 -1.097 1.00 0.00 C ATOM 0 H TRP A 29 -0.179 -7.943 -0.435 1.00 0.00 H new ATOM 0 HA TRP A 29 1.141 -8.800 1.889 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -0.682 -6.376 1.803 1.00 0.00 H new ATOM 0 HB3 TRP A 29 0.753 -6.614 2.780 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -0.187 -4.557 0.181 1.00 0.00 H new ATOM 0 HE1 TRP A 29 1.660 -3.931 -1.502 1.00 0.00 H new ATOM 0 HE3 TRP A 29 3.215 -8.183 1.340 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 4.275 -4.863 -2.203 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 5.392 -8.258 0.166 1.00 0.00 H new ATOM 0 HH2 TRP A 29 5.927 -6.609 -1.607 1.00 0.00 H new ATOM 495 N LEU A 30 -2.173 -8.715 1.979 1.00 0.00 N ATOM 496 CA LEU A 30 -3.317 -9.144 2.764 1.00 0.00 C ATOM 497 C LEU A 30 -3.236 -10.635 3.064 1.00 0.00 C ATOM 498 O LEU A 30 -3.489 -11.058 4.190 1.00 0.00 O ATOM 499 CB LEU A 30 -4.624 -8.822 2.028 1.00 0.00 C ATOM 500 CG LEU A 30 -4.943 -7.326 2.189 1.00 0.00 C ATOM 501 CD1 LEU A 30 -6.097 -6.926 1.257 1.00 0.00 C ATOM 502 CD2 LEU A 30 -5.331 -7.020 3.653 1.00 0.00 C ATOM 0 H LEU A 30 -2.394 -8.343 1.055 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.304 -8.600 3.709 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -4.532 -9.074 0.972 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -5.439 -9.425 2.429 1.00 0.00 H new ATOM 0 HG LEU A 30 -4.055 -6.752 1.925 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -6.313 -5.865 1.380 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -5.814 -7.121 0.223 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.984 -7.508 1.506 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -5.555 -5.958 3.756 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -6.210 -7.604 3.926 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -4.502 -7.282 4.311 1.00 0.00 H new ATOM 514 N LYS A 31 -2.881 -11.435 2.066 1.00 0.00 N ATOM 515 CA LYS A 31 -2.774 -12.873 2.278 1.00 0.00 C ATOM 516 C LYS A 31 -1.695 -13.184 3.305 1.00 0.00 C ATOM 517 O LYS A 31 -1.868 -14.049 4.165 1.00 0.00 O ATOM 518 CB LYS A 31 -2.448 -13.582 0.968 1.00 0.00 C ATOM 519 CG LYS A 31 -3.650 -13.488 0.036 1.00 0.00 C ATOM 520 CD LYS A 31 -3.317 -14.163 -1.293 1.00 0.00 C ATOM 521 CE LYS A 31 -4.528 -14.074 -2.220 1.00 0.00 C ATOM 522 NZ LYS A 31 -5.633 -14.901 -1.658 1.00 0.00 N ATOM 0 H LYS A 31 -2.666 -11.121 1.120 1.00 0.00 H new ATOM 0 HA LYS A 31 -3.734 -13.231 2.650 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -1.574 -13.127 0.502 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -2.200 -14.626 1.158 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -4.516 -13.967 0.493 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -3.914 -12.444 -0.130 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -2.455 -13.680 -1.754 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -3.047 -15.206 -1.127 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -4.848 -13.037 -2.322 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -4.265 -14.426 -3.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -5.985 -15.553 -2.388 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -5.280 -15.448 -0.847 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -6.407 -14.280 -1.346 1.00 0.00 H new ATOM 536 N SER A 32 -0.580 -12.470 3.204 1.00 0.00 N ATOM 537 CA SER A 32 0.532 -12.659 4.124 1.00 0.00 C ATOM 538 C SER A 32 0.142 -12.248 5.544 1.00 0.00 C ATOM 539 O SER A 32 0.739 -12.712 6.514 1.00 0.00 O ATOM 540 CB SER A 32 1.730 -11.829 3.658 1.00 0.00 C ATOM 541 OG SER A 32 1.354 -10.458 3.594 1.00 0.00 O ATOM 0 H SER A 32 -0.423 -11.755 2.494 1.00 0.00 H new ATOM 0 HA SER A 32 0.797 -13.716 4.133 1.00 0.00 H new ATOM 0 HB2 SER A 32 2.566 -11.957 4.346 1.00 0.00 H new ATOM 0 HB3 SER A 32 2.067 -12.172 2.680 1.00 0.00 H new ATOM 0 HG SER A 32 0.421 -10.361 3.877 1.00 0.00 H new ATOM 547 N GLY A 33 -0.862 -11.380 5.664 1.00 0.00 N ATOM 548 CA GLY A 33 -1.314 -10.934 6.979 1.00 0.00 C ATOM 549 C GLY A 33 -0.422 -9.828 7.538 1.00 0.00 C ATOM 550 O GLY A 33 -0.332 -9.645 8.754 1.00 0.00 O ATOM 0 H GLY A 33 -1.371 -10.977 4.878 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -2.340 -10.573 6.908 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -1.320 -11.779 7.667 1.00 0.00 H new ATOM 554 N ALA A 34 0.237 -9.096 6.650 1.00 0.00 N ATOM 555 CA ALA A 34 1.120 -8.015 7.076 1.00 0.00 C ATOM 556 C ALA A 34 0.316 -6.850 7.632 1.00 0.00 C ATOM 557 O ALA A 34 -0.908 -6.807 7.508 1.00 0.00 O ATOM 558 CB ALA A 34 1.969 -7.539 5.896 1.00 0.00 C ATOM 0 H ALA A 34 0.179 -9.227 5.640 1.00 0.00 H new ATOM 0 HA ALA A 34 1.772 -8.394 7.863 1.00 0.00 H new ATOM 0 HB1 ALA A 34 2.625 -6.732 6.222 1.00 0.00 H new ATOM 0 HB2 ALA A 34 2.571 -8.368 5.523 1.00 0.00 H new ATOM 0 HB3 ALA A 34 1.317 -7.177 5.101 1.00 0.00 H new ATOM 564 N THR A 35 1.011 -5.904 8.244 1.00 0.00 N ATOM 565 CA THR A 35 0.348 -4.738 8.814 1.00 0.00 C ATOM 566 C THR A 35 0.287 -3.616 7.784 1.00 0.00 C ATOM 567 O THR A 35 1.144 -3.521 6.917 1.00 0.00 O ATOM 568 CB THR A 35 1.101 -4.271 10.063 1.00 0.00 C ATOM 569 OG1 THR A 35 2.215 -3.483 9.680 1.00 0.00 O ATOM 570 CG2 THR A 35 1.606 -5.483 10.839 1.00 0.00 C ATOM 0 H THR A 35 2.024 -5.918 8.359 1.00 0.00 H new ATOM 0 HA THR A 35 -0.670 -5.008 9.096 1.00 0.00 H new ATOM 0 HB THR A 35 0.426 -3.684 10.686 1.00 0.00 H new ATOM 0 HG1 THR A 35 2.324 -2.741 10.311 1.00 0.00 H new ATOM 0 HG21 THR A 35 2.142 -5.149 11.728 1.00 0.00 H new ATOM 0 HG22 THR A 35 0.760 -6.103 11.137 1.00 0.00 H new ATOM 0 HG23 THR A 35 2.278 -6.065 10.208 1.00 0.00 H new ATOM 578 N TYR A 36 -0.730 -2.772 7.894 1.00 0.00 N ATOM 579 CA TYR A 36 -0.913 -1.656 6.963 1.00 0.00 C ATOM 580 C TYR A 36 0.293 -0.721 7.000 1.00 0.00 C ATOM 581 O TYR A 36 0.769 -0.261 5.957 1.00 0.00 O ATOM 582 CB TYR A 36 -2.189 -0.881 7.325 1.00 0.00 C ATOM 583 CG TYR A 36 -3.356 -1.834 7.426 1.00 0.00 C ATOM 584 CD1 TYR A 36 -3.717 -2.641 6.337 1.00 0.00 C ATOM 585 CD2 TYR A 36 -4.077 -1.910 8.620 1.00 0.00 C ATOM 586 CE1 TYR A 36 -4.798 -3.522 6.449 1.00 0.00 C ATOM 587 CE2 TYR A 36 -5.155 -2.787 8.731 1.00 0.00 C ATOM 588 CZ TYR A 36 -5.515 -3.595 7.648 1.00 0.00 C ATOM 589 OH TYR A 36 -6.574 -4.460 7.769 1.00 0.00 O ATOM 0 H TYR A 36 -1.445 -2.835 8.619 1.00 0.00 H new ATOM 0 HA TYR A 36 -1.008 -2.056 5.954 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -2.052 -0.358 8.272 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -2.392 -0.123 6.569 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -3.161 -2.582 5.413 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -3.799 -1.288 9.458 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -5.078 -4.144 5.612 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -5.713 -2.842 9.654 1.00 0.00 H new ATOM 0 HH TYR A 36 -6.958 -4.383 8.667 1.00 0.00 H new ATOM 599 N GLU A 37 0.789 -0.458 8.204 1.00 0.00 N ATOM 600 CA GLU A 37 1.941 0.415 8.370 1.00 0.00 C ATOM 601 C GLU A 37 3.176 -0.183 7.708 1.00 0.00 C ATOM 602 O GLU A 37 3.849 0.467 6.923 1.00 0.00 O ATOM 603 CB GLU A 37 2.217 0.636 9.860 1.00 0.00 C ATOM 604 CG GLU A 37 3.372 1.617 10.014 1.00 0.00 C ATOM 605 CD GLU A 37 3.649 1.859 11.490 1.00 0.00 C ATOM 606 OE1 GLU A 37 3.081 1.147 12.303 1.00 0.00 O ATOM 607 OE2 GLU A 37 4.426 2.748 11.787 1.00 0.00 O ATOM 0 H GLU A 37 0.413 -0.835 9.074 1.00 0.00 H new ATOM 0 HA GLU A 37 1.717 1.369 7.893 1.00 0.00 H new ATOM 0 HB2 GLU A 37 1.326 1.024 10.354 1.00 0.00 H new ATOM 0 HB3 GLU A 37 2.461 -0.311 10.341 1.00 0.00 H new ATOM 0 HG2 GLU A 37 4.264 1.222 9.527 1.00 0.00 H new ATOM 0 HG3 GLU A 37 3.130 2.558 9.521 1.00 0.00 H new ATOM 614 N GLN A 38 3.472 -1.427 8.017 1.00 0.00 N ATOM 615 CA GLN A 38 4.635 -2.060 7.431 1.00 0.00 C ATOM 616 C GLN A 38 4.553 -2.048 5.901 1.00 0.00 C ATOM 617 O GLN A 38 5.562 -1.823 5.221 1.00 0.00 O ATOM 618 CB GLN A 38 4.741 -3.492 7.952 1.00 0.00 C ATOM 619 CG GLN A 38 5.916 -4.199 7.286 1.00 0.00 C ATOM 620 CD GLN A 38 6.148 -5.556 7.946 1.00 0.00 C ATOM 621 OE1 GLN A 38 6.753 -5.628 9.015 1.00 0.00 O ATOM 622 NE2 GLN A 38 5.681 -6.641 7.387 1.00 0.00 N ATOM 0 H GLN A 38 2.936 -2.012 8.658 1.00 0.00 H new ATOM 0 HA GLN A 38 5.527 -1.502 7.717 1.00 0.00 H new ATOM 0 HB2 GLN A 38 4.874 -3.486 9.034 1.00 0.00 H new ATOM 0 HB3 GLN A 38 3.817 -4.032 7.748 1.00 0.00 H new ATOM 0 HG2 GLN A 38 5.717 -4.331 6.223 1.00 0.00 H new ATOM 0 HG3 GLN A 38 6.814 -3.587 7.368 1.00 0.00 H new ATOM 0 HE21 GLN A 38 5.179 -6.583 6.501 1.00 0.00 H new ATOM 0 HE22 GLN A 38 5.818 -7.546 7.837 1.00 0.00 H new ATOM 631 N ILE A 39 3.364 -2.311 5.370 1.00 0.00 N ATOM 632 CA ILE A 39 3.172 -2.350 3.924 1.00 0.00 C ATOM 633 C ILE A 39 3.414 -0.972 3.293 1.00 0.00 C ATOM 634 O ILE A 39 4.114 -0.882 2.278 1.00 0.00 O ATOM 635 CB ILE A 39 1.760 -2.844 3.611 1.00 0.00 C ATOM 636 CG1 ILE A 39 1.624 -4.286 4.102 1.00 0.00 C ATOM 637 CG2 ILE A 39 1.527 -2.840 2.088 1.00 0.00 C ATOM 638 CD1 ILE A 39 0.135 -4.646 4.232 1.00 0.00 C ATOM 0 H ILE A 39 2.523 -2.499 5.915 1.00 0.00 H new ATOM 0 HA ILE A 39 3.899 -3.039 3.494 1.00 0.00 H new ATOM 0 HB ILE A 39 1.037 -2.191 4.100 1.00 0.00 H new ATOM 0 HG12 ILE A 39 2.114 -4.966 3.405 1.00 0.00 H new ATOM 0 HG13 ILE A 39 2.122 -4.402 5.064 1.00 0.00 H new ATOM 0 HG21 ILE A 39 0.518 -3.193 1.873 1.00 0.00 H new ATOM 0 HG22 ILE A 39 1.646 -1.827 1.704 1.00 0.00 H new ATOM 0 HG23 ILE A 39 2.252 -3.497 1.607 1.00 0.00 H new ATOM 0 HD11 ILE A 39 0.038 -5.674 4.582 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -0.341 -3.973 4.946 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -0.350 -4.546 3.261 1.00 0.00 H new ATOM 650 N LYS A 40 2.890 0.119 3.876 1.00 0.00 N ATOM 651 CA LYS A 40 3.177 1.406 3.265 1.00 0.00 C ATOM 652 C LYS A 40 4.633 1.709 3.420 1.00 0.00 C ATOM 653 O LYS A 40 5.165 2.381 2.569 1.00 0.00 O ATOM 654 CB LYS A 40 2.374 2.604 3.770 1.00 0.00 C ATOM 655 CG LYS A 40 2.426 2.695 5.295 1.00 0.00 C ATOM 656 CD LYS A 40 1.973 4.099 5.739 1.00 0.00 C ATOM 657 CE LYS A 40 2.079 4.229 7.265 1.00 0.00 C ATOM 658 NZ LYS A 40 1.908 5.664 7.662 1.00 0.00 N ATOM 0 H LYS A 40 2.306 0.133 4.712 1.00 0.00 H new ATOM 0 HA LYS A 40 2.872 1.283 2.226 1.00 0.00 H new ATOM 0 HB2 LYS A 40 2.769 3.521 3.334 1.00 0.00 H new ATOM 0 HB3 LYS A 40 1.338 2.516 3.443 1.00 0.00 H new ATOM 0 HG2 LYS A 40 1.781 1.936 5.738 1.00 0.00 H new ATOM 0 HG3 LYS A 40 3.438 2.499 5.648 1.00 0.00 H new ATOM 0 HD2 LYS A 40 2.590 4.858 5.258 1.00 0.00 H new ATOM 0 HD3 LYS A 40 0.945 4.275 5.422 1.00 0.00 H new ATOM 0 HE2 LYS A 40 1.317 3.615 7.746 1.00 0.00 H new ATOM 0 HE3 LYS A 40 3.047 3.860 7.605 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 1.482 5.714 8.609 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 2.836 6.134 7.675 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 1.288 6.142 6.978 1.00 0.00 H new ATOM 672 N GLU A 41 5.241 1.267 4.521 1.00 0.00 N ATOM 673 CA GLU A 41 6.641 1.536 4.744 1.00 0.00 C ATOM 674 C GLU A 41 7.454 0.991 3.587 1.00 0.00 C ATOM 675 O GLU A 41 8.283 1.693 3.026 1.00 0.00 O ATOM 676 CB GLU A 41 7.120 0.885 6.044 1.00 0.00 C ATOM 677 CG GLU A 41 8.593 1.237 6.298 1.00 0.00 C ATOM 678 CD GLU A 41 9.064 0.626 7.617 1.00 0.00 C ATOM 679 OE1 GLU A 41 8.349 -0.204 8.155 1.00 0.00 O ATOM 680 OE2 GLU A 41 10.137 0.996 8.067 1.00 0.00 O ATOM 0 H GLU A 41 4.784 0.729 5.257 1.00 0.00 H new ATOM 0 HA GLU A 41 6.775 2.615 4.820 1.00 0.00 H new ATOM 0 HB2 GLU A 41 6.507 1.226 6.878 1.00 0.00 H new ATOM 0 HB3 GLU A 41 7.002 -0.197 5.983 1.00 0.00 H new ATOM 0 HG2 GLU A 41 9.209 0.868 5.478 1.00 0.00 H new ATOM 0 HG3 GLU A 41 8.716 2.320 6.326 1.00 0.00 H new ATOM 687 N TRP A 42 7.209 -0.266 3.240 1.00 0.00 N ATOM 688 CA TRP A 42 7.936 -0.882 2.144 1.00 0.00 C ATOM 689 C TRP A 42 7.698 -0.093 0.867 1.00 0.00 C ATOM 690 O TRP A 42 8.618 0.155 0.087 1.00 0.00 O ATOM 691 CB TRP A 42 7.441 -2.314 1.900 1.00 0.00 C ATOM 692 CG TRP A 42 7.733 -3.244 3.038 1.00 0.00 C ATOM 693 CD1 TRP A 42 8.779 -3.179 3.905 1.00 0.00 C ATOM 694 CD2 TRP A 42 6.966 -4.421 3.420 1.00 0.00 C ATOM 695 NE1 TRP A 42 8.688 -4.243 4.787 1.00 0.00 N ATOM 696 CE2 TRP A 42 7.586 -5.028 4.532 1.00 0.00 C ATOM 697 CE3 TRP A 42 5.793 -5.009 2.910 1.00 0.00 C ATOM 698 CZ2 TRP A 42 7.070 -6.177 5.120 1.00 0.00 C ATOM 699 CZ3 TRP A 42 5.266 -6.171 3.498 1.00 0.00 C ATOM 700 CH2 TRP A 42 5.904 -6.753 4.604 1.00 0.00 C ATOM 0 H TRP A 42 6.523 -0.869 3.695 1.00 0.00 H new ATOM 0 HA TRP A 42 8.993 -0.893 2.408 1.00 0.00 H new ATOM 0 HB2 TRP A 42 6.366 -2.294 1.723 1.00 0.00 H new ATOM 0 HB3 TRP A 42 7.906 -2.702 0.994 1.00 0.00 H new ATOM 0 HD1 TRP A 42 9.551 -2.424 3.906 1.00 0.00 H new ATOM 0 HE1 TRP A 42 9.357 -4.423 5.536 1.00 0.00 H new ATOM 0 HE3 TRP A 42 5.295 -4.564 2.061 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 7.566 -6.622 5.970 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 4.368 -6.617 3.098 1.00 0.00 H new ATOM 0 HH2 TRP A 42 5.495 -7.645 5.056 1.00 0.00 H new ATOM 711 N ILE A 43 6.443 0.281 0.654 1.00 0.00 N ATOM 712 CA ILE A 43 6.073 1.007 -0.552 1.00 0.00 C ATOM 713 C ILE A 43 6.738 2.373 -0.647 1.00 0.00 C ATOM 714 O ILE A 43 7.252 2.739 -1.700 1.00 0.00 O ATOM 715 CB ILE A 43 4.550 1.179 -0.610 1.00 0.00 C ATOM 716 CG1 ILE A 43 3.894 -0.188 -0.805 1.00 0.00 C ATOM 717 CG2 ILE A 43 4.171 2.078 -1.782 1.00 0.00 C ATOM 718 CD1 ILE A 43 2.375 -0.062 -0.646 1.00 0.00 C ATOM 0 H ILE A 43 5.671 0.095 1.294 1.00 0.00 H new ATOM 0 HA ILE A 43 6.423 0.414 -1.397 1.00 0.00 H new ATOM 0 HB ILE A 43 4.208 1.631 0.321 1.00 0.00 H new ATOM 0 HG12 ILE A 43 4.134 -0.579 -1.794 1.00 0.00 H new ATOM 0 HG13 ILE A 43 4.287 -0.898 -0.077 1.00 0.00 H new ATOM 0 HG21 ILE A 43 3.088 2.195 -1.816 1.00 0.00 H new ATOM 0 HG22 ILE A 43 4.638 3.055 -1.657 1.00 0.00 H new ATOM 0 HG23 ILE A 43 4.516 1.628 -2.713 1.00 0.00 H new ATOM 0 HD11 ILE A 43 1.912 -1.039 -0.786 1.00 0.00 H new ATOM 0 HD12 ILE A 43 2.143 0.310 0.352 1.00 0.00 H new ATOM 0 HD13 ILE A 43 1.988 0.633 -1.391 1.00 0.00 H new ATOM 730 N GLU A 44 6.732 3.133 0.432 1.00 0.00 N ATOM 731 CA GLU A 44 7.321 4.449 0.385 1.00 0.00 C ATOM 732 C GLU A 44 8.833 4.343 0.201 1.00 0.00 C ATOM 733 O GLU A 44 9.397 5.156 -0.525 1.00 0.00 O ATOM 734 CB GLU A 44 6.889 5.314 1.603 1.00 0.00 C ATOM 735 CG GLU A 44 7.442 4.766 2.941 1.00 0.00 C ATOM 736 CD GLU A 44 8.281 5.818 3.677 1.00 0.00 C ATOM 737 OE1 GLU A 44 8.194 5.870 4.892 1.00 0.00 O ATOM 738 OE2 GLU A 44 8.996 6.549 3.010 1.00 0.00 O ATOM 0 H GLU A 44 6.334 2.866 1.332 1.00 0.00 H new ATOM 0 HA GLU A 44 6.940 4.982 -0.486 1.00 0.00 H new ATOM 0 HB2 GLU A 44 7.237 6.337 1.461 1.00 0.00 H new ATOM 0 HB3 GLU A 44 5.801 5.352 1.651 1.00 0.00 H new ATOM 0 HG2 GLU A 44 6.614 4.451 3.576 1.00 0.00 H new ATOM 0 HG3 GLU A 44 8.051 3.883 2.749 1.00 0.00 H new ATOM 745 N ASN A 45 9.475 3.326 0.810 1.00 0.00 N ATOM 746 CA ASN A 45 10.911 3.148 0.631 1.00 0.00 C ATOM 747 C ASN A 45 11.226 2.871 -0.843 1.00 0.00 C ATOM 748 O ASN A 45 12.152 3.443 -1.412 1.00 0.00 O ATOM 749 CB ASN A 45 11.419 1.993 1.507 1.00 0.00 C ATOM 750 CG ASN A 45 12.911 1.801 1.305 1.00 0.00 C ATOM 751 OD1 ASN A 45 13.649 2.774 1.162 1.00 0.00 O ATOM 752 ND2 ASN A 45 13.405 0.595 1.289 1.00 0.00 N ATOM 0 H ASN A 45 9.027 2.637 1.413 1.00 0.00 H new ATOM 0 HA ASN A 45 11.418 4.064 0.935 1.00 0.00 H new ATOM 0 HB2 ASN A 45 11.210 2.203 2.556 1.00 0.00 H new ATOM 0 HB3 ASN A 45 10.889 1.075 1.254 1.00 0.00 H new ATOM 0 HD21 ASN A 45 14.407 0.456 1.158 1.00 0.00 H new ATOM 0 HD22 ASN A 45 12.790 -0.210 1.408 1.00 0.00 H new