USER MOD reduce.3.24.130724 H: found=0, std=0, add=450, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 451 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 10 CYS SG : rot -13:sc= -2.5 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 24:sc= 0.107 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 GLN : amide:sc= 0.0837 X(o=0.084,f=-0.0036) USER MOD Single : A 25 ASN : amide:sc= -0.744 K(o=-0.74,f=-1.4) USER MOD Single : A 28 LYS NZ :NH3+ 150:sc= -0.915 (180deg=-2.7!) USER MOD Single : A 35 HIS : no HD1:sc= -1.2 X(o=-1.2,f=-0.92) USER MOD Single : A 37 LYS NZ :NH3+ 127:sc= -0.126 (180deg=-1.33!) USER MOD Single : A 38 LYS NZ :NH3+ -154:sc= -0.0619 (180deg=-0.485) USER MOD Single : A 46 SER OG : rot 180:sc= -0.266 USER MOD Single : A 48 ASN : amide:sc= -0.199 K(o=-0.2,f=-2!) USER MOD Single : A 50 LYS NZ :NH3+ -156:sc= -0.27 (180deg=-0.854) USER MOD Single : A 51 LYS NZ :NH3+ -144:sc= 0 (180deg=-0.0513) USER MOD Single : A 53 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -8.895 -8.501 5.004 1.00 0.00 N ATOM 60 CA GLY A 7 -8.160 -7.303 5.364 1.00 0.00 C ATOM 61 C GLY A 7 -8.523 -6.117 4.492 1.00 0.00 C ATOM 62 O GLY A 7 -8.964 -6.286 3.355 1.00 0.00 O ATOM 0 HA2 GLY A 7 -8.359 -7.058 6.407 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.091 -7.498 5.281 1.00 0.00 H new ATOM 66 N ARG A 8 -8.339 -4.914 5.025 1.00 0.00 N ATOM 67 CA ARG A 8 -8.653 -3.695 4.289 1.00 0.00 C ATOM 68 C ARG A 8 -7.661 -3.478 3.150 1.00 0.00 C ATOM 69 O ARG A 8 -6.538 -3.983 3.185 1.00 0.00 O ATOM 70 CB ARG A 8 -8.639 -2.488 5.229 1.00 0.00 C ATOM 71 CG ARG A 8 -9.859 -2.404 6.130 1.00 0.00 C ATOM 72 CD ARG A 8 -11.104 -2.012 5.349 1.00 0.00 C ATOM 73 NE ARG A 8 -11.759 -3.169 4.747 1.00 0.00 N ATOM 74 CZ ARG A 8 -12.498 -4.035 5.432 1.00 0.00 C ATOM 75 NH1 ARG A 8 -12.675 -3.874 6.736 1.00 0.00 N ATOM 76 NH2 ARG A 8 -13.063 -5.063 4.813 1.00 0.00 N ATOM 0 H ARG A 8 -7.974 -4.757 5.964 1.00 0.00 H new ATOM 0 HA ARG A 8 -9.651 -3.804 3.864 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -7.743 -2.531 5.848 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -8.573 -1.576 4.635 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -10.021 -3.366 6.615 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -9.679 -1.675 6.920 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -11.804 -1.504 6.013 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -10.833 -1.302 4.568 1.00 0.00 H new ATOM 0 HE ARG A 8 -11.643 -3.321 3.745 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -12.243 -3.084 7.216 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -13.243 -4.540 7.260 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -12.930 -5.190 3.810 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -13.630 -5.727 5.340 1.00 0.00 H new ATOM 90 N LEU A 9 -8.084 -2.724 2.141 1.00 0.00 N ATOM 91 CA LEU A 9 -7.233 -2.440 0.990 1.00 0.00 C ATOM 92 C LEU A 9 -6.957 -0.944 0.873 1.00 0.00 C ATOM 93 O LEU A 9 -7.589 -0.132 1.549 1.00 0.00 O ATOM 94 CB LEU A 9 -7.891 -2.950 -0.293 1.00 0.00 C ATOM 95 CG LEU A 9 -7.912 -4.468 -0.479 1.00 0.00 C ATOM 96 CD1 LEU A 9 -6.503 -4.999 -0.692 1.00 0.00 C ATOM 97 CD2 LEU A 9 -8.563 -5.143 0.719 1.00 0.00 C ATOM 0 H LEU A 9 -9.010 -2.299 2.096 1.00 0.00 H new ATOM 0 HA LEU A 9 -6.284 -2.956 1.135 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -8.918 -2.586 -0.320 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.374 -2.507 -1.144 1.00 0.00 H new ATOM 0 HG LEU A 9 -8.503 -4.698 -1.366 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -6.538 -6.081 -0.822 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.072 -4.540 -1.582 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.888 -4.758 0.175 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -8.569 -6.223 0.569 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -8.000 -4.905 1.621 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -9.587 -4.786 0.826 1.00 0.00 H new ATOM 109 N CYS A 10 -6.012 -0.588 0.011 1.00 0.00 N ATOM 110 CA CYS A 10 -5.653 0.810 -0.196 1.00 0.00 C ATOM 111 C CYS A 10 -4.713 0.960 -1.388 1.00 0.00 C ATOM 112 O CYS A 10 -3.957 0.045 -1.715 1.00 0.00 O ATOM 113 CB CYS A 10 -4.996 1.381 1.061 1.00 0.00 C ATOM 114 SG CYS A 10 -3.704 0.328 1.762 1.00 0.00 S ATOM 0 H CYS A 10 -5.480 -1.248 -0.556 1.00 0.00 H new ATOM 0 HA CYS A 10 -6.567 1.366 -0.405 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.567 2.355 0.824 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.764 1.547 1.816 1.00 0.00 H new ATOM 0 HG CYS A 10 -3.766 -0.853 1.222 1.00 0.00 H new ATOM 120 N LYS A 11 -4.767 2.119 -2.036 1.00 0.00 N ATOM 121 CA LYS A 11 -3.922 2.390 -3.193 1.00 0.00 C ATOM 122 C LYS A 11 -2.818 3.381 -2.839 1.00 0.00 C ATOM 123 O LYS A 11 -3.047 4.346 -2.111 1.00 0.00 O ATOM 124 CB LYS A 11 -4.763 2.938 -4.348 1.00 0.00 C ATOM 125 CG LYS A 11 -3.938 3.387 -5.541 1.00 0.00 C ATOM 126 CD LYS A 11 -4.609 4.530 -6.285 1.00 0.00 C ATOM 127 CE LYS A 11 -5.879 4.071 -6.984 1.00 0.00 C ATOM 128 NZ LYS A 11 -5.587 3.402 -8.282 1.00 0.00 N ATOM 0 H LYS A 11 -5.388 2.886 -1.779 1.00 0.00 H new ATOM 0 HA LYS A 11 -3.460 1.452 -3.502 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.466 2.170 -4.671 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.354 3.780 -3.988 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.950 3.701 -5.204 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.791 2.547 -6.220 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.847 5.331 -5.585 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.917 4.943 -7.019 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.422 3.384 -6.335 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.529 4.929 -7.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.478 3.104 -8.727 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.091 4.066 -8.911 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.987 2.569 -8.116 1.00 0.00 H new ATOM 142 N ALA A 12 -1.620 3.137 -3.361 1.00 0.00 N ATOM 143 CA ALA A 12 -0.482 4.010 -3.104 1.00 0.00 C ATOM 144 C ALA A 12 -0.507 5.230 -4.018 1.00 0.00 C ATOM 145 O ALA A 12 -0.087 5.161 -5.174 1.00 0.00 O ATOM 146 CB ALA A 12 0.821 3.243 -3.279 1.00 0.00 C ATOM 0 H ALA A 12 -1.413 2.341 -3.965 1.00 0.00 H new ATOM 0 HA ALA A 12 -0.550 4.360 -2.074 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.663 3.907 -3.084 1.00 0.00 H new ATOM 0 HB2 ALA A 12 0.848 2.408 -2.579 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.886 2.864 -4.299 1.00 0.00 H new ATOM 152 N LEU A 13 -1.003 6.345 -3.494 1.00 0.00 N ATOM 153 CA LEU A 13 -1.084 7.582 -4.264 1.00 0.00 C ATOM 154 C LEU A 13 0.306 8.074 -4.652 1.00 0.00 C ATOM 155 O LEU A 13 0.531 8.501 -5.785 1.00 0.00 O ATOM 156 CB LEU A 13 -1.813 8.660 -3.459 1.00 0.00 C ATOM 157 CG LEU A 13 -3.137 8.241 -2.821 1.00 0.00 C ATOM 158 CD1 LEU A 13 -3.739 9.394 -2.033 1.00 0.00 C ATOM 159 CD2 LEU A 13 -4.111 7.754 -3.884 1.00 0.00 C ATOM 0 H LEU A 13 -1.355 6.419 -2.540 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.644 7.377 -5.176 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -1.147 9.009 -2.670 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.002 9.510 -4.115 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.941 7.420 -2.132 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -4.681 9.077 -1.586 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -3.048 9.697 -1.246 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -3.920 10.236 -2.701 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.048 7.460 -3.411 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.301 8.555 -4.598 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.683 6.898 -4.405 1.00 0.00 H new ATOM 171 N TYR A 14 1.237 8.009 -3.706 1.00 0.00 N ATOM 172 CA TYR A 14 2.606 8.448 -3.949 1.00 0.00 C ATOM 173 C TYR A 14 3.593 7.310 -3.709 1.00 0.00 C ATOM 174 O TYR A 14 3.476 6.567 -2.734 1.00 0.00 O ATOM 175 CB TYR A 14 2.950 9.636 -3.049 1.00 0.00 C ATOM 176 CG TYR A 14 1.818 10.627 -2.896 1.00 0.00 C ATOM 177 CD1 TYR A 14 0.701 10.322 -2.128 1.00 0.00 C ATOM 178 CD2 TYR A 14 1.868 11.869 -3.517 1.00 0.00 C ATOM 179 CE1 TYR A 14 -0.335 11.225 -1.986 1.00 0.00 C ATOM 180 CE2 TYR A 14 0.836 12.778 -3.379 1.00 0.00 C ATOM 181 CZ TYR A 14 -0.263 12.451 -2.613 1.00 0.00 C ATOM 182 OH TYR A 14 -1.292 13.353 -2.473 1.00 0.00 O ATOM 0 H TYR A 14 1.068 7.656 -2.764 1.00 0.00 H new ATOM 0 HA TYR A 14 2.683 8.757 -4.991 1.00 0.00 H new ATOM 0 HB2 TYR A 14 3.233 9.265 -2.064 1.00 0.00 H new ATOM 0 HB3 TYR A 14 3.820 10.151 -3.457 1.00 0.00 H new ATOM 0 HD1 TYR A 14 0.642 9.363 -1.634 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.727 12.128 -4.117 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -1.197 10.972 -1.387 1.00 0.00 H new ATOM 0 HE2 TYR A 14 0.890 13.739 -3.868 1.00 0.00 H new ATOM 0 HH TYR A 14 -1.084 14.167 -2.977 1.00 0.00 H new ATOM 192 N SER A 15 4.567 7.181 -4.604 1.00 0.00 N ATOM 193 CA SER A 15 5.574 6.133 -4.493 1.00 0.00 C ATOM 194 C SER A 15 6.468 6.365 -3.278 1.00 0.00 C ATOM 195 O SER A 15 6.994 7.461 -3.081 1.00 0.00 O ATOM 196 CB SER A 15 6.425 6.076 -5.763 1.00 0.00 C ATOM 197 OG SER A 15 7.084 7.310 -5.991 1.00 0.00 O ATOM 0 H SER A 15 4.680 7.790 -5.415 1.00 0.00 H new ATOM 0 HA SER A 15 5.059 5.181 -4.367 1.00 0.00 H new ATOM 0 HB2 SER A 15 7.162 5.277 -5.675 1.00 0.00 H new ATOM 0 HB3 SER A 15 5.793 5.834 -6.618 1.00 0.00 H new ATOM 0 HG SER A 15 7.176 7.793 -5.143 1.00 0.00 H new ATOM 203 N PHE A 16 6.635 5.326 -2.467 1.00 0.00 N ATOM 204 CA PHE A 16 7.464 5.416 -1.271 1.00 0.00 C ATOM 205 C PHE A 16 8.734 4.585 -1.425 1.00 0.00 C ATOM 206 O PHE A 16 8.719 3.519 -2.041 1.00 0.00 O ATOM 207 CB PHE A 16 6.680 4.946 -0.044 1.00 0.00 C ATOM 208 CG PHE A 16 7.344 5.286 1.259 1.00 0.00 C ATOM 209 CD1 PHE A 16 7.688 6.595 1.556 1.00 0.00 C ATOM 210 CD2 PHE A 16 7.625 4.297 2.188 1.00 0.00 C ATOM 211 CE1 PHE A 16 8.299 6.912 2.754 1.00 0.00 C ATOM 212 CE2 PHE A 16 8.236 4.608 3.388 1.00 0.00 C ATOM 213 CZ PHE A 16 8.574 5.917 3.671 1.00 0.00 C ATOM 0 H PHE A 16 6.207 4.412 -2.616 1.00 0.00 H new ATOM 0 HA PHE A 16 7.748 6.460 -1.135 1.00 0.00 H new ATOM 0 HB2 PHE A 16 5.687 5.394 -0.064 1.00 0.00 H new ATOM 0 HB3 PHE A 16 6.544 3.866 -0.102 1.00 0.00 H new ATOM 0 HD1 PHE A 16 7.476 7.377 0.842 1.00 0.00 H new ATOM 0 HD2 PHE A 16 7.364 3.272 1.972 1.00 0.00 H new ATOM 0 HE1 PHE A 16 8.561 7.937 2.973 1.00 0.00 H new ATOM 0 HE2 PHE A 16 8.449 3.828 4.104 1.00 0.00 H new ATOM 0 HZ PHE A 16 9.052 6.162 4.608 1.00 0.00 H new ATOM 223 N GLN A 17 9.831 5.081 -0.862 1.00 0.00 N ATOM 224 CA GLN A 17 11.110 4.385 -0.939 1.00 0.00 C ATOM 225 C GLN A 17 11.565 3.928 0.443 1.00 0.00 C ATOM 226 O GLN A 17 12.239 4.666 1.161 1.00 0.00 O ATOM 227 CB GLN A 17 12.172 5.291 -1.565 1.00 0.00 C ATOM 228 CG GLN A 17 13.561 4.675 -1.588 1.00 0.00 C ATOM 229 CD GLN A 17 14.447 5.273 -2.663 1.00 0.00 C ATOM 230 OE1 GLN A 17 14.816 4.600 -3.626 1.00 0.00 O ATOM 231 NE2 GLN A 17 14.794 6.545 -2.504 1.00 0.00 N ATOM 0 H GLN A 17 9.860 5.962 -0.348 1.00 0.00 H new ATOM 0 HA GLN A 17 10.978 3.505 -1.568 1.00 0.00 H new ATOM 0 HB2 GLN A 17 11.875 5.534 -2.585 1.00 0.00 H new ATOM 0 HB3 GLN A 17 12.209 6.229 -1.012 1.00 0.00 H new ATOM 0 HG2 GLN A 17 14.032 4.814 -0.615 1.00 0.00 H new ATOM 0 HG3 GLN A 17 13.475 3.600 -1.750 1.00 0.00 H new ATOM 0 HE21 GLN A 17 14.465 7.065 -1.691 1.00 0.00 H new ATOM 0 HE22 GLN A 17 15.389 7.002 -3.195 1.00 0.00 H new ATOM 240 N ALA A 18 11.191 2.707 0.810 1.00 0.00 N ATOM 241 CA ALA A 18 11.562 2.151 2.106 1.00 0.00 C ATOM 242 C ALA A 18 13.062 2.281 2.350 1.00 0.00 C ATOM 243 O ALA A 18 13.864 1.584 1.728 1.00 0.00 O ATOM 244 CB ALA A 18 11.135 0.694 2.197 1.00 0.00 C ATOM 0 H ALA A 18 10.631 2.084 0.228 1.00 0.00 H new ATOM 0 HA ALA A 18 11.044 2.719 2.879 1.00 0.00 H new ATOM 0 HB1 ALA A 18 11.418 0.292 3.170 1.00 0.00 H new ATOM 0 HB2 ALA A 18 10.054 0.623 2.076 1.00 0.00 H new ATOM 0 HB3 ALA A 18 11.626 0.121 1.411 1.00 0.00 H new ATOM 250 N ARG A 19 13.434 3.178 3.257 1.00 0.00 N ATOM 251 CA ARG A 19 14.838 3.400 3.581 1.00 0.00 C ATOM 252 C ARG A 19 15.470 2.135 4.155 1.00 0.00 C ATOM 253 O ARG A 19 16.646 1.859 3.924 1.00 0.00 O ATOM 254 CB ARG A 19 14.977 4.551 4.580 1.00 0.00 C ATOM 255 CG ARG A 19 16.410 5.018 4.775 1.00 0.00 C ATOM 256 CD ARG A 19 16.582 5.753 6.095 1.00 0.00 C ATOM 257 NE ARG A 19 16.248 7.170 5.980 1.00 0.00 N ATOM 258 CZ ARG A 19 17.092 8.089 5.526 1.00 0.00 C ATOM 259 NH1 ARG A 19 18.314 7.742 5.146 1.00 0.00 N ATOM 260 NH2 ARG A 19 16.715 9.359 5.451 1.00 0.00 N ATOM 0 H ARG A 19 12.783 3.763 3.781 1.00 0.00 H new ATOM 0 HA ARG A 19 15.361 3.661 2.661 1.00 0.00 H new ATOM 0 HB2 ARG A 19 14.373 5.392 4.239 1.00 0.00 H new ATOM 0 HB3 ARG A 19 14.572 4.237 5.542 1.00 0.00 H new ATOM 0 HG2 ARG A 19 17.081 4.159 4.745 1.00 0.00 H new ATOM 0 HG3 ARG A 19 16.695 5.674 3.952 1.00 0.00 H new ATOM 0 HD2 ARG A 19 15.948 5.291 6.852 1.00 0.00 H new ATOM 0 HD3 ARG A 19 17.612 5.650 6.436 1.00 0.00 H new ATOM 0 HE ARG A 19 15.315 7.470 6.264 1.00 0.00 H new ATOM 0 HH11 ARG A 19 18.608 6.767 5.202 1.00 0.00 H new ATOM 0 HH12 ARG A 19 18.960 8.450 4.798 1.00 0.00 H new ATOM 0 HH21 ARG A 19 15.776 9.630 5.742 1.00 0.00 H new ATOM 0 HH22 ARG A 19 17.364 10.064 5.102 1.00 0.00 H new ATOM 274 N GLN A 20 14.680 1.373 4.905 1.00 0.00 N ATOM 275 CA GLN A 20 15.164 0.139 5.512 1.00 0.00 C ATOM 276 C GLN A 20 14.117 -0.966 5.408 1.00 0.00 C ATOM 277 O GLN A 20 12.935 -0.696 5.192 1.00 0.00 O ATOM 278 CB GLN A 20 15.528 0.376 6.979 1.00 0.00 C ATOM 279 CG GLN A 20 16.684 1.344 7.170 1.00 0.00 C ATOM 280 CD GLN A 20 18.034 0.690 6.949 1.00 0.00 C ATOM 281 OE1 GLN A 20 18.430 -0.209 7.691 1.00 0.00 O ATOM 282 NE2 GLN A 20 18.750 1.140 5.924 1.00 0.00 N ATOM 0 H GLN A 20 13.704 1.588 5.106 1.00 0.00 H new ATOM 0 HA GLN A 20 16.055 -0.178 4.970 1.00 0.00 H new ATOM 0 HB2 GLN A 20 14.653 0.759 7.504 1.00 0.00 H new ATOM 0 HB3 GLN A 20 15.784 -0.578 7.440 1.00 0.00 H new ATOM 0 HG2 GLN A 20 16.572 2.179 6.479 1.00 0.00 H new ATOM 0 HG3 GLN A 20 16.645 1.757 8.178 1.00 0.00 H new ATOM 0 HE21 GLN A 20 18.383 1.887 5.334 1.00 0.00 H new ATOM 0 HE22 GLN A 20 19.667 0.738 5.727 1.00 0.00 H new ATOM 291 N ASP A 21 14.559 -2.209 5.563 1.00 0.00 N ATOM 292 CA ASP A 21 13.660 -3.355 5.487 1.00 0.00 C ATOM 293 C ASP A 21 12.404 -3.116 6.320 1.00 0.00 C ATOM 294 O ASP A 21 11.299 -3.477 5.913 1.00 0.00 O ATOM 295 CB ASP A 21 14.371 -4.621 5.967 1.00 0.00 C ATOM 296 CG ASP A 21 15.035 -4.436 7.317 1.00 0.00 C ATOM 297 OD1 ASP A 21 14.346 -4.609 8.345 1.00 0.00 O ATOM 298 OD2 ASP A 21 16.242 -4.120 7.346 1.00 0.00 O ATOM 0 H ASP A 21 15.534 -2.449 5.742 1.00 0.00 H new ATOM 0 HA ASP A 21 13.365 -3.486 4.446 1.00 0.00 H new ATOM 0 HB2 ASP A 21 13.651 -5.437 6.028 1.00 0.00 H new ATOM 0 HB3 ASP A 21 15.122 -4.913 5.233 1.00 0.00 H new ATOM 303 N ASP A 22 12.581 -2.507 7.487 1.00 0.00 N ATOM 304 CA ASP A 22 11.462 -2.220 8.377 1.00 0.00 C ATOM 305 C ASP A 22 10.328 -1.534 7.622 1.00 0.00 C ATOM 306 O ASP A 22 9.154 -1.806 7.865 1.00 0.00 O ATOM 307 CB ASP A 22 11.921 -1.341 9.542 1.00 0.00 C ATOM 308 CG ASP A 22 12.902 -2.053 10.453 1.00 0.00 C ATOM 309 OD1 ASP A 22 12.567 -3.153 10.940 1.00 0.00 O ATOM 310 OD2 ASP A 22 14.004 -1.510 10.679 1.00 0.00 O ATOM 0 H ASP A 22 13.489 -2.202 7.839 1.00 0.00 H new ATOM 0 HA ASP A 22 11.091 -3.167 8.770 1.00 0.00 H new ATOM 0 HB2 ASP A 22 12.385 -0.436 9.150 1.00 0.00 H new ATOM 0 HB3 ASP A 22 11.052 -1.028 10.122 1.00 0.00 H new ATOM 315 N GLU A 23 10.690 -0.641 6.705 1.00 0.00 N ATOM 316 CA GLU A 23 9.703 0.086 5.916 1.00 0.00 C ATOM 317 C GLU A 23 9.281 -0.724 4.693 1.00 0.00 C ATOM 318 O GLU A 23 9.911 -1.725 4.350 1.00 0.00 O ATOM 319 CB GLU A 23 10.265 1.439 5.476 1.00 0.00 C ATOM 320 CG GLU A 23 10.162 2.516 6.543 1.00 0.00 C ATOM 321 CD GLU A 23 11.213 3.597 6.384 1.00 0.00 C ATOM 322 OE1 GLU A 23 10.978 4.544 5.605 1.00 0.00 O ATOM 323 OE2 GLU A 23 12.271 3.495 7.040 1.00 0.00 O ATOM 0 H GLU A 23 11.659 -0.404 6.491 1.00 0.00 H new ATOM 0 HA GLU A 23 8.826 0.251 6.542 1.00 0.00 H new ATOM 0 HB2 GLU A 23 11.311 1.315 5.196 1.00 0.00 H new ATOM 0 HB3 GLU A 23 9.734 1.771 4.584 1.00 0.00 H new ATOM 0 HG2 GLU A 23 9.171 2.969 6.502 1.00 0.00 H new ATOM 0 HG3 GLU A 23 10.263 2.058 7.527 1.00 0.00 H new ATOM 330 N LEU A 24 8.212 -0.283 4.039 1.00 0.00 N ATOM 331 CA LEU A 24 7.704 -0.966 2.854 1.00 0.00 C ATOM 332 C LEU A 24 7.667 -0.023 1.656 1.00 0.00 C ATOM 333 O LEU A 24 7.148 1.089 1.746 1.00 0.00 O ATOM 334 CB LEU A 24 6.305 -1.524 3.123 1.00 0.00 C ATOM 335 CG LEU A 24 5.914 -2.768 2.324 1.00 0.00 C ATOM 336 CD1 LEU A 24 4.731 -3.469 2.974 1.00 0.00 C ATOM 337 CD2 LEU A 24 5.592 -2.397 0.884 1.00 0.00 C ATOM 0 H LEU A 24 7.680 0.544 4.309 1.00 0.00 H new ATOM 0 HA LEU A 24 8.378 -1.790 2.623 1.00 0.00 H new ATOM 0 HB2 LEU A 24 6.227 -1.759 4.185 1.00 0.00 H new ATOM 0 HB3 LEU A 24 5.577 -0.740 2.916 1.00 0.00 H new ATOM 0 HG LEU A 24 6.760 -3.455 2.320 1.00 0.00 H new ATOM 0 HD11 LEU A 24 4.467 -4.352 2.392 1.00 0.00 H new ATOM 0 HD12 LEU A 24 4.998 -3.769 3.987 1.00 0.00 H new ATOM 0 HD13 LEU A 24 3.880 -2.789 3.009 1.00 0.00 H new ATOM 0 HD21 LEU A 24 5.316 -3.294 0.330 1.00 0.00 H new ATOM 0 HD22 LEU A 24 4.762 -1.690 0.867 1.00 0.00 H new ATOM 0 HD23 LEU A 24 6.467 -1.940 0.422 1.00 0.00 H new ATOM 349 N ASN A 25 8.219 -0.476 0.536 1.00 0.00 N ATOM 350 CA ASN A 25 8.247 0.328 -0.681 1.00 0.00 C ATOM 351 C ASN A 25 6.876 0.351 -1.350 1.00 0.00 C ATOM 352 O ASN A 25 6.140 -0.637 -1.317 1.00 0.00 O ATOM 353 CB ASN A 25 9.293 -0.220 -1.655 1.00 0.00 C ATOM 354 CG ASN A 25 9.593 0.746 -2.784 1.00 0.00 C ATOM 355 OD1 ASN A 25 8.763 0.964 -3.667 1.00 0.00 O ATOM 356 ND2 ASN A 25 10.785 1.330 -2.761 1.00 0.00 N ATOM 0 H ASN A 25 8.653 -1.395 0.445 1.00 0.00 H new ATOM 0 HA ASN A 25 8.515 1.348 -0.406 1.00 0.00 H new ATOM 0 HB2 ASN A 25 10.213 -0.437 -1.112 1.00 0.00 H new ATOM 0 HB3 ASN A 25 8.939 -1.163 -2.072 1.00 0.00 H new ATOM 0 HD21 ASN A 25 11.044 1.989 -3.495 1.00 0.00 H new ATOM 0 HD22 ASN A 25 11.442 1.119 -2.009 1.00 0.00 H new ATOM 363 N LEU A 26 6.539 1.483 -1.957 1.00 0.00 N ATOM 364 CA LEU A 26 5.256 1.636 -2.634 1.00 0.00 C ATOM 365 C LEU A 26 5.440 2.257 -4.015 1.00 0.00 C ATOM 366 O LEU A 26 6.488 2.830 -4.314 1.00 0.00 O ATOM 367 CB LEU A 26 4.313 2.500 -1.795 1.00 0.00 C ATOM 368 CG LEU A 26 4.110 2.058 -0.346 1.00 0.00 C ATOM 369 CD1 LEU A 26 3.303 3.095 0.420 1.00 0.00 C ATOM 370 CD2 LEU A 26 3.424 0.701 -0.293 1.00 0.00 C ATOM 0 H LEU A 26 7.136 2.309 -1.994 1.00 0.00 H new ATOM 0 HA LEU A 26 4.818 0.646 -2.757 1.00 0.00 H new ATOM 0 HB2 LEU A 26 4.694 3.521 -1.792 1.00 0.00 H new ATOM 0 HB3 LEU A 26 3.340 2.524 -2.286 1.00 0.00 H new ATOM 0 HG LEU A 26 5.088 1.967 0.126 1.00 0.00 H new ATOM 0 HD11 LEU A 26 3.168 2.763 1.450 1.00 0.00 H new ATOM 0 HD12 LEU A 26 3.833 4.047 0.412 1.00 0.00 H new ATOM 0 HD13 LEU A 26 2.328 3.219 -0.052 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.288 0.403 0.746 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.452 0.765 -0.782 1.00 0.00 H new ATOM 0 HD23 LEU A 26 4.040 -0.038 -0.805 1.00 0.00 H new ATOM 382 N GLU A 27 4.414 2.142 -4.852 1.00 0.00 N ATOM 383 CA GLU A 27 4.463 2.694 -6.201 1.00 0.00 C ATOM 384 C GLU A 27 3.124 3.318 -6.582 1.00 0.00 C ATOM 385 O GLU A 27 2.063 2.772 -6.281 1.00 0.00 O ATOM 386 CB GLU A 27 4.835 1.604 -7.209 1.00 0.00 C ATOM 387 CG GLU A 27 6.334 1.419 -7.379 1.00 0.00 C ATOM 388 CD GLU A 27 6.693 0.061 -7.950 1.00 0.00 C ATOM 389 OE1 GLU A 27 6.725 -0.071 -9.192 1.00 0.00 O ATOM 390 OE2 GLU A 27 6.941 -0.870 -7.156 1.00 0.00 O ATOM 0 H GLU A 27 3.539 1.672 -4.620 1.00 0.00 H new ATOM 0 HA GLU A 27 5.226 3.472 -6.220 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.395 0.660 -6.889 1.00 0.00 H new ATOM 0 HB3 GLU A 27 4.396 1.850 -8.176 1.00 0.00 H new ATOM 0 HG2 GLU A 27 6.720 2.199 -8.035 1.00 0.00 H new ATOM 0 HG3 GLU A 27 6.824 1.544 -6.413 1.00 0.00 H new ATOM 397 N LYS A 28 3.182 4.467 -7.247 1.00 0.00 N ATOM 398 CA LYS A 28 1.976 5.168 -7.671 1.00 0.00 C ATOM 399 C LYS A 28 1.002 4.212 -8.352 1.00 0.00 C ATOM 400 O LYS A 28 1.234 3.772 -9.478 1.00 0.00 O ATOM 401 CB LYS A 28 2.334 6.312 -8.623 1.00 0.00 C ATOM 402 CG LYS A 28 1.137 7.142 -9.053 1.00 0.00 C ATOM 403 CD LYS A 28 1.566 8.480 -9.633 1.00 0.00 C ATOM 404 CE LYS A 28 1.828 9.503 -8.539 1.00 0.00 C ATOM 405 NZ LYS A 28 3.188 9.351 -7.951 1.00 0.00 N ATOM 0 H LYS A 28 4.052 4.933 -7.504 1.00 0.00 H new ATOM 0 HA LYS A 28 1.494 5.579 -6.784 1.00 0.00 H new ATOM 0 HB2 LYS A 28 3.062 6.963 -8.138 1.00 0.00 H new ATOM 0 HB3 LYS A 28 2.816 5.899 -9.509 1.00 0.00 H new ATOM 0 HG2 LYS A 28 0.559 6.591 -9.795 1.00 0.00 H new ATOM 0 HG3 LYS A 28 0.482 7.308 -8.198 1.00 0.00 H new ATOM 0 HD2 LYS A 28 2.467 8.346 -10.231 1.00 0.00 H new ATOM 0 HD3 LYS A 28 0.791 8.853 -10.303 1.00 0.00 H new ATOM 0 HE2 LYS A 28 1.719 10.508 -8.948 1.00 0.00 H new ATOM 0 HE3 LYS A 28 1.079 9.395 -7.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 3.530 10.277 -7.624 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 3.147 8.693 -7.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 3.838 8.976 -8.671 1.00 0.00 H new ATOM 419 N GLY A 29 -0.089 3.895 -7.662 1.00 0.00 N ATOM 420 CA GLY A 29 -1.082 2.994 -8.218 1.00 0.00 C ATOM 421 C GLY A 29 -0.851 1.553 -7.808 1.00 0.00 C ATOM 422 O GLY A 29 -1.119 0.631 -8.578 1.00 0.00 O ATOM 0 H GLY A 29 -0.303 4.246 -6.728 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -2.074 3.306 -7.893 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -1.065 3.066 -9.305 1.00 0.00 H new ATOM 426 N ASP A 30 -0.352 1.358 -6.592 1.00 0.00 N ATOM 427 CA ASP A 30 -0.084 0.019 -6.081 1.00 0.00 C ATOM 428 C ASP A 30 -1.040 -0.331 -4.946 1.00 0.00 C ATOM 429 O ASP A 30 -1.159 0.411 -3.970 1.00 0.00 O ATOM 430 CB ASP A 30 1.363 -0.085 -5.596 1.00 0.00 C ATOM 431 CG ASP A 30 2.313 -0.515 -6.697 1.00 0.00 C ATOM 432 OD1 ASP A 30 2.152 -0.037 -7.839 1.00 0.00 O ATOM 433 OD2 ASP A 30 3.218 -1.329 -6.416 1.00 0.00 O ATOM 0 H ASP A 30 -0.125 2.111 -5.942 1.00 0.00 H new ATOM 0 HA ASP A 30 -0.238 -0.691 -6.894 1.00 0.00 H new ATOM 0 HB2 ASP A 30 1.681 0.880 -5.202 1.00 0.00 H new ATOM 0 HB3 ASP A 30 1.417 -0.799 -4.774 1.00 0.00 H new ATOM 438 N ILE A 31 -1.721 -1.464 -5.080 1.00 0.00 N ATOM 439 CA ILE A 31 -2.667 -1.912 -4.066 1.00 0.00 C ATOM 440 C ILE A 31 -1.964 -2.708 -2.972 1.00 0.00 C ATOM 441 O ILE A 31 -1.329 -3.728 -3.242 1.00 0.00 O ATOM 442 CB ILE A 31 -3.783 -2.777 -4.679 1.00 0.00 C ATOM 443 CG1 ILE A 31 -4.574 -1.972 -5.712 1.00 0.00 C ATOM 444 CG2 ILE A 31 -4.706 -3.302 -3.590 1.00 0.00 C ATOM 445 CD1 ILE A 31 -4.774 -0.523 -5.325 1.00 0.00 C ATOM 0 H ILE A 31 -1.635 -2.089 -5.882 1.00 0.00 H new ATOM 0 HA ILE A 31 -3.111 -1.016 -3.632 1.00 0.00 H new ATOM 0 HB ILE A 31 -3.326 -3.629 -5.182 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -4.055 -2.016 -6.670 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -5.548 -2.439 -5.856 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -5.490 -3.912 -4.040 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -4.133 -3.908 -2.888 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -5.158 -2.463 -3.060 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -5.342 -0.014 -6.103 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -5.320 -0.470 -4.383 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -3.804 -0.040 -5.209 1.00 0.00 H new ATOM 457 N VAL A 32 -2.083 -2.238 -1.735 1.00 0.00 N ATOM 458 CA VAL A 32 -1.462 -2.907 -0.598 1.00 0.00 C ATOM 459 C VAL A 32 -2.513 -3.504 0.330 1.00 0.00 C ATOM 460 O VAL A 32 -3.583 -2.925 0.526 1.00 0.00 O ATOM 461 CB VAL A 32 -0.572 -1.941 0.205 1.00 0.00 C ATOM 462 CG1 VAL A 32 0.092 -2.665 1.366 1.00 0.00 C ATOM 463 CG2 VAL A 32 0.470 -1.300 -0.699 1.00 0.00 C ATOM 0 H VAL A 32 -2.605 -1.395 -1.494 1.00 0.00 H new ATOM 0 HA VAL A 32 -0.842 -3.708 -1.002 1.00 0.00 H new ATOM 0 HB VAL A 32 -1.202 -1.151 0.613 1.00 0.00 H new ATOM 0 HG11 VAL A 32 0.717 -1.966 1.921 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -0.674 -3.072 2.027 1.00 0.00 H new ATOM 0 HG13 VAL A 32 0.709 -3.478 0.983 1.00 0.00 H new ATOM 0 HG21 VAL A 32 1.090 -0.620 -0.115 1.00 0.00 H new ATOM 0 HG22 VAL A 32 1.097 -2.076 -1.139 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -0.029 -0.744 -1.492 1.00 0.00 H new ATOM 473 N ILE A 33 -2.202 -4.663 0.900 1.00 0.00 N ATOM 474 CA ILE A 33 -3.120 -5.337 1.810 1.00 0.00 C ATOM 475 C ILE A 33 -2.959 -4.821 3.236 1.00 0.00 C ATOM 476 O ILE A 33 -1.969 -5.117 3.906 1.00 0.00 O ATOM 477 CB ILE A 33 -2.904 -6.862 1.801 1.00 0.00 C ATOM 478 CG1 ILE A 33 -3.028 -7.407 0.377 1.00 0.00 C ATOM 479 CG2 ILE A 33 -3.903 -7.544 2.724 1.00 0.00 C ATOM 480 CD1 ILE A 33 -2.255 -8.688 0.151 1.00 0.00 C ATOM 0 H ILE A 33 -1.322 -5.155 0.748 1.00 0.00 H new ATOM 0 HA ILE A 33 -4.129 -5.119 1.459 1.00 0.00 H new ATOM 0 HB ILE A 33 -1.899 -7.074 2.166 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -4.080 -7.583 0.154 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -2.676 -6.651 -0.325 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -3.738 -8.621 2.707 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -3.771 -7.173 3.740 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -4.917 -7.327 2.387 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -2.389 -9.017 -0.880 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -1.196 -8.513 0.342 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -2.623 -9.459 0.828 1.00 0.00 H new ATOM 492 N ILE A 34 -3.939 -4.049 3.695 1.00 0.00 N ATOM 493 CA ILE A 34 -3.906 -3.494 5.042 1.00 0.00 C ATOM 494 C ILE A 34 -4.067 -4.589 6.091 1.00 0.00 C ATOM 495 O ILE A 34 -5.057 -5.321 6.095 1.00 0.00 O ATOM 496 CB ILE A 34 -5.011 -2.440 5.244 1.00 0.00 C ATOM 497 CG1 ILE A 34 -4.821 -1.278 4.267 1.00 0.00 C ATOM 498 CG2 ILE A 34 -5.008 -1.938 6.680 1.00 0.00 C ATOM 499 CD1 ILE A 34 -6.059 -0.426 4.094 1.00 0.00 C ATOM 0 H ILE A 34 -4.765 -3.794 3.154 1.00 0.00 H new ATOM 0 HA ILE A 34 -2.933 -3.017 5.163 1.00 0.00 H new ATOM 0 HB ILE A 34 -5.977 -2.904 5.044 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.003 -0.649 4.618 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.524 -1.675 3.296 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -5.794 -1.194 6.807 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -5.186 -2.773 7.358 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -4.042 -1.487 6.906 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -5.852 0.378 3.388 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -6.874 -1.042 3.714 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -6.345 0.000 5.056 1.00 0.00 H new ATOM 511 N HIS A 35 -3.086 -4.696 6.983 1.00 0.00 N ATOM 512 CA HIS A 35 -3.119 -5.700 8.040 1.00 0.00 C ATOM 513 C HIS A 35 -3.387 -5.053 9.396 1.00 0.00 C ATOM 514 O HIS A 35 -4.252 -5.502 10.147 1.00 0.00 O ATOM 515 CB HIS A 35 -1.800 -6.472 8.081 1.00 0.00 C ATOM 516 CG HIS A 35 -1.701 -7.545 7.041 1.00 0.00 C ATOM 517 ND1 HIS A 35 -1.047 -8.740 7.253 1.00 0.00 N ATOM 518 CD2 HIS A 35 -2.180 -7.599 5.776 1.00 0.00 C ATOM 519 CE1 HIS A 35 -1.126 -9.482 6.163 1.00 0.00 C ATOM 520 NE2 HIS A 35 -1.809 -8.813 5.252 1.00 0.00 N ATOM 0 H HIS A 35 -2.259 -4.099 6.994 1.00 0.00 H new ATOM 0 HA HIS A 35 -3.930 -6.395 7.822 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.975 -5.772 7.949 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.682 -6.921 9.067 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -2.748 -6.831 5.273 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -0.704 -10.468 6.038 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -2.026 -9.144 4.312 1.00 0.00 H new ATOM 529 N GLU A 36 -2.638 -3.998 9.701 1.00 0.00 N ATOM 530 CA GLU A 36 -2.794 -3.292 10.967 1.00 0.00 C ATOM 531 C GLU A 36 -2.404 -1.824 10.822 1.00 0.00 C ATOM 532 O GLU A 36 -1.414 -1.493 10.169 1.00 0.00 O ATOM 533 CB GLU A 36 -1.942 -3.953 12.053 1.00 0.00 C ATOM 534 CG GLU A 36 -2.611 -5.151 12.705 1.00 0.00 C ATOM 535 CD GLU A 36 -3.801 -4.762 13.560 1.00 0.00 C ATOM 536 OE1 GLU A 36 -4.847 -4.391 12.988 1.00 0.00 O ATOM 537 OE2 GLU A 36 -3.686 -4.829 14.802 1.00 0.00 O ATOM 0 H GLU A 36 -1.918 -3.614 9.089 1.00 0.00 H new ATOM 0 HA GLU A 36 -3.843 -3.344 11.257 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -0.994 -4.269 11.617 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -1.710 -3.215 12.821 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -2.936 -5.846 11.931 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -1.883 -5.678 13.321 1.00 0.00 H new ATOM 544 N LYS A 37 -3.190 -0.946 11.437 1.00 0.00 N ATOM 545 CA LYS A 37 -2.929 0.487 11.379 1.00 0.00 C ATOM 546 C LYS A 37 -2.984 1.107 12.771 1.00 0.00 C ATOM 547 O LYS A 37 -3.031 2.329 12.917 1.00 0.00 O ATOM 548 CB LYS A 37 -3.944 1.175 10.463 1.00 0.00 C ATOM 549 CG LYS A 37 -3.971 0.611 9.053 1.00 0.00 C ATOM 550 CD LYS A 37 -5.091 1.223 8.228 1.00 0.00 C ATOM 551 CE LYS A 37 -6.398 0.469 8.418 1.00 0.00 C ATOM 552 NZ LYS A 37 -7.177 0.991 9.575 1.00 0.00 N ATOM 0 H LYS A 37 -4.013 -1.203 11.982 1.00 0.00 H new ATOM 0 HA LYS A 37 -1.927 0.632 10.975 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -4.938 1.082 10.901 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -3.715 2.240 10.415 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -3.014 0.800 8.566 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -4.099 -0.471 9.095 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -5.227 2.266 8.513 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -4.814 1.214 7.174 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -6.998 0.548 7.511 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -6.188 -0.590 8.570 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -8.143 1.223 9.267 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -7.216 0.268 10.322 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -6.717 1.847 9.945 1.00 0.00 H new ATOM 566 N LYS A 38 -2.975 0.257 13.793 1.00 0.00 N ATOM 567 CA LYS A 38 -3.021 0.721 15.174 1.00 0.00 C ATOM 568 C LYS A 38 -2.121 1.937 15.370 1.00 0.00 C ATOM 569 O LYS A 38 -2.383 2.782 16.226 1.00 0.00 O ATOM 570 CB LYS A 38 -2.595 -0.401 16.125 1.00 0.00 C ATOM 571 CG LYS A 38 -1.100 -0.672 16.114 1.00 0.00 C ATOM 572 CD LYS A 38 -0.732 -1.721 15.078 1.00 0.00 C ATOM 573 CE LYS A 38 -0.771 -3.123 15.666 1.00 0.00 C ATOM 574 NZ LYS A 38 0.281 -3.319 16.702 1.00 0.00 N ATOM 0 H LYS A 38 -2.936 -0.757 13.690 1.00 0.00 H new ATOM 0 HA LYS A 38 -4.047 1.011 15.400 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -2.902 -0.143 17.139 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -3.124 -1.315 15.855 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -0.563 0.253 15.903 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -0.783 -1.007 17.101 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -1.421 -1.659 14.236 1.00 0.00 H new ATOM 0 HD3 LYS A 38 0.266 -1.516 14.689 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -1.752 -3.306 16.105 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -0.637 -3.855 14.869 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 0.526 -4.328 16.762 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 1.127 -2.772 16.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -0.075 -2.994 17.624 1.00 0.00 H new ATOM 588 N GLU A 39 -1.061 2.018 14.572 1.00 0.00 N ATOM 589 CA GLU A 39 -0.124 3.132 14.659 1.00 0.00 C ATOM 590 C GLU A 39 -0.737 4.405 14.082 1.00 0.00 C ATOM 591 O GLU A 39 -1.685 4.350 13.300 1.00 0.00 O ATOM 592 CB GLU A 39 1.172 2.796 13.918 1.00 0.00 C ATOM 593 CG GLU A 39 2.398 3.483 14.494 1.00 0.00 C ATOM 594 CD GLU A 39 2.540 3.265 15.988 1.00 0.00 C ATOM 595 OE1 GLU A 39 2.513 2.094 16.421 1.00 0.00 O ATOM 596 OE2 GLU A 39 2.678 4.264 16.724 1.00 0.00 O ATOM 0 H GLU A 39 -0.830 1.326 13.859 1.00 0.00 H new ATOM 0 HA GLU A 39 0.101 3.303 15.712 1.00 0.00 H new ATOM 0 HB2 GLU A 39 1.325 1.717 13.943 1.00 0.00 H new ATOM 0 HB3 GLU A 39 1.066 3.079 12.871 1.00 0.00 H new ATOM 0 HG2 GLU A 39 3.290 3.110 13.990 1.00 0.00 H new ATOM 0 HG3 GLU A 39 2.340 4.552 14.290 1.00 0.00 H new ATOM 603 N GLU A 40 -0.188 5.550 14.476 1.00 0.00 N ATOM 604 CA GLU A 40 -0.682 6.837 13.999 1.00 0.00 C ATOM 605 C GLU A 40 -0.059 7.194 12.653 1.00 0.00 C ATOM 606 O GLU A 40 1.052 7.718 12.590 1.00 0.00 O ATOM 607 CB GLU A 40 -0.379 7.935 15.021 1.00 0.00 C ATOM 608 CG GLU A 40 -0.558 7.490 16.463 1.00 0.00 C ATOM 609 CD GLU A 40 -0.219 8.583 17.457 1.00 0.00 C ATOM 610 OE1 GLU A 40 -0.913 9.622 17.458 1.00 0.00 O ATOM 611 OE2 GLU A 40 0.742 8.401 18.234 1.00 0.00 O ATOM 0 H GLU A 40 0.598 5.613 15.123 1.00 0.00 H new ATOM 0 HA GLU A 40 -1.762 6.758 13.870 1.00 0.00 H new ATOM 0 HB2 GLU A 40 0.646 8.278 14.880 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -1.030 8.788 14.829 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -1.589 7.172 16.616 1.00 0.00 H new ATOM 0 HG3 GLU A 40 0.074 6.623 16.653 1.00 0.00 H new ATOM 618 N GLY A 41 -0.783 6.905 11.576 1.00 0.00 N ATOM 619 CA GLY A 41 -0.286 7.201 10.245 1.00 0.00 C ATOM 620 C GLY A 41 0.467 6.036 9.635 1.00 0.00 C ATOM 621 O GLY A 41 0.319 5.747 8.447 1.00 0.00 O ATOM 0 H GLY A 41 -1.706 6.471 11.602 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -1.123 7.467 9.599 1.00 0.00 H new ATOM 0 HA3 GLY A 41 0.370 8.070 10.291 1.00 0.00 H new ATOM 625 N TRP A 42 1.277 5.366 10.447 1.00 0.00 N ATOM 626 CA TRP A 42 2.057 4.227 9.979 1.00 0.00 C ATOM 627 C TRP A 42 1.178 2.990 9.828 1.00 0.00 C ATOM 628 O TRP A 42 0.643 2.474 10.809 1.00 0.00 O ATOM 629 CB TRP A 42 3.205 3.936 10.947 1.00 0.00 C ATOM 630 CG TRP A 42 4.133 5.098 11.133 1.00 0.00 C ATOM 631 CD1 TRP A 42 3.921 6.200 11.911 1.00 0.00 C ATOM 632 CD2 TRP A 42 5.419 5.273 10.529 1.00 0.00 C ATOM 633 NE1 TRP A 42 4.997 7.050 11.826 1.00 0.00 N ATOM 634 CE2 TRP A 42 5.930 6.503 10.986 1.00 0.00 C ATOM 635 CE3 TRP A 42 6.190 4.509 9.649 1.00 0.00 C ATOM 636 CZ2 TRP A 42 7.175 6.985 10.590 1.00 0.00 C ATOM 637 CZ3 TRP A 42 7.425 4.988 9.256 1.00 0.00 C ATOM 638 CH2 TRP A 42 7.908 6.217 9.727 1.00 0.00 C ATOM 0 H TRP A 42 1.410 5.592 11.433 1.00 0.00 H new ATOM 0 HA TRP A 42 2.470 4.478 9.002 1.00 0.00 H new ATOM 0 HB2 TRP A 42 2.792 3.652 11.915 1.00 0.00 H new ATOM 0 HB3 TRP A 42 3.773 3.081 10.579 1.00 0.00 H new ATOM 0 HD1 TRP A 42 3.037 6.377 12.506 1.00 0.00 H new ATOM 0 HE1 TRP A 42 5.086 7.943 12.310 1.00 0.00 H new ATOM 0 HE3 TRP A 42 5.827 3.560 9.282 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 7.549 7.932 10.951 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 8.028 4.406 8.575 1.00 0.00 H new ATOM 0 HH2 TRP A 42 8.878 6.564 9.402 1.00 0.00 H new ATOM 649 N TRP A 43 1.033 2.521 8.594 1.00 0.00 N ATOM 650 CA TRP A 43 0.217 1.343 8.316 1.00 0.00 C ATOM 651 C TRP A 43 1.094 0.121 8.068 1.00 0.00 C ATOM 652 O TRP A 43 2.218 0.239 7.580 1.00 0.00 O ATOM 653 CB TRP A 43 -0.682 1.596 7.105 1.00 0.00 C ATOM 654 CG TRP A 43 -1.808 2.544 7.388 1.00 0.00 C ATOM 655 CD1 TRP A 43 -1.943 3.352 8.481 1.00 0.00 C ATOM 656 CD2 TRP A 43 -2.956 2.781 6.566 1.00 0.00 C ATOM 657 NE1 TRP A 43 -3.107 4.077 8.388 1.00 0.00 N ATOM 658 CE2 TRP A 43 -3.745 3.746 7.222 1.00 0.00 C ATOM 659 CE3 TRP A 43 -3.393 2.274 5.339 1.00 0.00 C ATOM 660 CZ2 TRP A 43 -4.946 4.210 6.691 1.00 0.00 C ATOM 661 CZ3 TRP A 43 -4.585 2.736 4.814 1.00 0.00 C ATOM 662 CH2 TRP A 43 -5.350 3.697 5.489 1.00 0.00 C ATOM 0 H TRP A 43 1.469 2.937 7.771 1.00 0.00 H new ATOM 0 HA TRP A 43 -0.407 1.148 9.188 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -0.078 1.994 6.290 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -1.093 0.647 6.762 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -1.239 3.412 9.298 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -3.441 4.752 9.076 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -2.810 1.534 4.811 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -5.538 4.949 7.210 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -4.933 2.350 3.867 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -6.276 4.039 5.052 1.00 0.00 H new ATOM 673 N PHE A 44 0.573 -1.054 8.406 1.00 0.00 N ATOM 674 CA PHE A 44 1.309 -2.299 8.221 1.00 0.00 C ATOM 675 C PHE A 44 0.548 -3.249 7.300 1.00 0.00 C ATOM 676 O PHE A 44 -0.593 -3.617 7.575 1.00 0.00 O ATOM 677 CB PHE A 44 1.561 -2.973 9.571 1.00 0.00 C ATOM 678 CG PHE A 44 2.385 -4.225 9.471 1.00 0.00 C ATOM 679 CD1 PHE A 44 3.760 -4.155 9.316 1.00 0.00 C ATOM 680 CD2 PHE A 44 1.785 -5.472 9.532 1.00 0.00 C ATOM 681 CE1 PHE A 44 4.522 -5.305 9.225 1.00 0.00 C ATOM 682 CE2 PHE A 44 2.541 -6.625 9.441 1.00 0.00 C ATOM 683 CZ PHE A 44 3.911 -6.542 9.286 1.00 0.00 C ATOM 0 H PHE A 44 -0.357 -1.170 8.810 1.00 0.00 H new ATOM 0 HA PHE A 44 2.266 -2.060 7.758 1.00 0.00 H new ATOM 0 HB2 PHE A 44 2.065 -2.268 10.232 1.00 0.00 H new ATOM 0 HB3 PHE A 44 0.603 -3.214 10.032 1.00 0.00 H new ATOM 0 HD1 PHE A 44 4.243 -3.190 9.266 1.00 0.00 H new ATOM 0 HD2 PHE A 44 0.714 -5.544 9.652 1.00 0.00 H new ATOM 0 HE1 PHE A 44 5.593 -5.236 9.106 1.00 0.00 H new ATOM 0 HE2 PHE A 44 2.061 -7.591 9.491 1.00 0.00 H new ATOM 0 HZ PHE A 44 4.503 -7.442 9.213 1.00 0.00 H new ATOM 693 N GLY A 45 1.190 -3.640 6.203 1.00 0.00 N ATOM 694 CA GLY A 45 0.559 -4.543 5.257 1.00 0.00 C ATOM 695 C GLY A 45 1.524 -5.039 4.199 1.00 0.00 C ATOM 696 O GLY A 45 2.694 -4.657 4.187 1.00 0.00 O ATOM 0 H GLY A 45 2.135 -3.348 5.953 1.00 0.00 H new ATOM 0 HA2 GLY A 45 0.144 -5.396 5.794 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -0.275 -4.034 4.774 1.00 0.00 H new ATOM 700 N SER A 46 1.033 -5.895 3.308 1.00 0.00 N ATOM 701 CA SER A 46 1.861 -6.449 2.243 1.00 0.00 C ATOM 702 C SER A 46 1.450 -5.887 0.886 1.00 0.00 C ATOM 703 O SER A 46 0.316 -6.072 0.442 1.00 0.00 O ATOM 704 CB SER A 46 1.756 -7.976 2.229 1.00 0.00 C ATOM 705 OG SER A 46 2.617 -8.537 1.254 1.00 0.00 O ATOM 0 H SER A 46 0.066 -6.220 3.303 1.00 0.00 H new ATOM 0 HA SER A 46 2.895 -6.164 2.436 1.00 0.00 H new ATOM 0 HB2 SER A 46 2.010 -8.370 3.213 1.00 0.00 H new ATOM 0 HB3 SER A 46 0.727 -8.271 2.023 1.00 0.00 H new ATOM 0 HG SER A 46 2.533 -9.513 1.266 1.00 0.00 H new ATOM 711 N LEU A 47 2.379 -5.199 0.232 1.00 0.00 N ATOM 712 CA LEU A 47 2.115 -4.609 -1.076 1.00 0.00 C ATOM 713 C LEU A 47 2.000 -5.688 -2.148 1.00 0.00 C ATOM 714 O LEU A 47 0.904 -6.011 -2.602 1.00 0.00 O ATOM 715 CB LEU A 47 3.225 -3.622 -1.445 1.00 0.00 C ATOM 716 CG LEU A 47 3.353 -3.283 -2.931 1.00 0.00 C ATOM 717 CD1 LEU A 47 1.990 -2.968 -3.526 1.00 0.00 C ATOM 718 CD2 LEU A 47 4.306 -2.113 -3.129 1.00 0.00 C ATOM 0 H LEU A 47 3.322 -5.036 0.586 1.00 0.00 H new ATOM 0 HA LEU A 47 1.166 -4.076 -1.022 1.00 0.00 H new ATOM 0 HB2 LEU A 47 3.059 -2.696 -0.894 1.00 0.00 H new ATOM 0 HB3 LEU A 47 4.176 -4.030 -1.102 1.00 0.00 H new ATOM 0 HG LEU A 47 3.761 -4.151 -3.449 1.00 0.00 H new ATOM 0 HD11 LEU A 47 2.101 -2.729 -4.584 1.00 0.00 H new ATOM 0 HD12 LEU A 47 1.336 -3.833 -3.416 1.00 0.00 H new ATOM 0 HD13 LEU A 47 1.554 -2.115 -3.005 1.00 0.00 H new ATOM 0 HD21 LEU A 47 4.386 -1.885 -4.192 1.00 0.00 H new ATOM 0 HD22 LEU A 47 3.926 -1.240 -2.598 1.00 0.00 H new ATOM 0 HD23 LEU A 47 5.290 -2.375 -2.739 1.00 0.00 H new ATOM 730 N ASN A 48 3.141 -6.242 -2.546 1.00 0.00 N ATOM 731 CA ASN A 48 3.168 -7.287 -3.564 1.00 0.00 C ATOM 732 C ASN A 48 3.800 -8.563 -3.016 1.00 0.00 C ATOM 733 O ASN A 48 4.684 -9.148 -3.642 1.00 0.00 O ATOM 734 CB ASN A 48 3.940 -6.808 -4.795 1.00 0.00 C ATOM 735 CG ASN A 48 3.045 -6.126 -5.810 1.00 0.00 C ATOM 736 OD1 ASN A 48 1.846 -6.400 -5.881 1.00 0.00 O ATOM 737 ND2 ASN A 48 3.624 -5.233 -6.604 1.00 0.00 N ATOM 0 H ASN A 48 4.058 -5.985 -2.180 1.00 0.00 H new ATOM 0 HA ASN A 48 2.140 -7.507 -3.852 1.00 0.00 H new ATOM 0 HB2 ASN A 48 4.723 -6.117 -4.483 1.00 0.00 H new ATOM 0 HB3 ASN A 48 4.434 -7.659 -5.264 1.00 0.00 H new ATOM 0 HD21 ASN A 48 3.072 -4.743 -7.308 1.00 0.00 H new ATOM 0 HD22 ASN A 48 4.621 -5.037 -6.510 1.00 0.00 H new ATOM 744 N GLY A 49 3.340 -8.989 -1.844 1.00 0.00 N ATOM 745 CA GLY A 49 3.872 -10.193 -1.232 1.00 0.00 C ATOM 746 C GLY A 49 4.916 -9.894 -0.175 1.00 0.00 C ATOM 747 O GLY A 49 5.493 -10.808 0.415 1.00 0.00 O ATOM 0 H GLY A 49 2.609 -8.522 -1.307 1.00 0.00 H new ATOM 0 HA2 GLY A 49 3.056 -10.759 -0.782 1.00 0.00 H new ATOM 0 HA3 GLY A 49 4.311 -10.825 -2.004 1.00 0.00 H new ATOM 751 N LYS A 50 5.162 -8.611 0.065 1.00 0.00 N ATOM 752 CA LYS A 50 6.144 -8.192 1.058 1.00 0.00 C ATOM 753 C LYS A 50 5.513 -7.260 2.088 1.00 0.00 C ATOM 754 O LYS A 50 4.985 -6.203 1.742 1.00 0.00 O ATOM 755 CB LYS A 50 7.323 -7.493 0.376 1.00 0.00 C ATOM 756 CG LYS A 50 8.376 -8.453 -0.151 1.00 0.00 C ATOM 757 CD LYS A 50 9.429 -8.758 0.901 1.00 0.00 C ATOM 758 CE LYS A 50 10.441 -7.629 1.020 1.00 0.00 C ATOM 759 NZ LYS A 50 11.105 -7.340 -0.281 1.00 0.00 N ATOM 0 H LYS A 50 4.694 -7.842 -0.415 1.00 0.00 H new ATOM 0 HA LYS A 50 6.506 -9.082 1.573 1.00 0.00 H new ATOM 0 HB2 LYS A 50 6.948 -6.889 -0.450 1.00 0.00 H new ATOM 0 HB3 LYS A 50 7.789 -6.809 1.085 1.00 0.00 H new ATOM 0 HG2 LYS A 50 7.898 -9.380 -0.468 1.00 0.00 H new ATOM 0 HG3 LYS A 50 8.854 -8.023 -1.031 1.00 0.00 H new ATOM 0 HD2 LYS A 50 8.946 -8.918 1.865 1.00 0.00 H new ATOM 0 HD3 LYS A 50 9.944 -9.684 0.644 1.00 0.00 H new ATOM 0 HE2 LYS A 50 9.941 -6.730 1.380 1.00 0.00 H new ATOM 0 HE3 LYS A 50 11.195 -7.894 1.762 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 12.027 -6.891 -0.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 11.245 -8.228 -0.804 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 10.507 -6.699 -0.841 1.00 0.00 H new ATOM 773 N LYS A 51 5.574 -7.657 3.354 1.00 0.00 N ATOM 774 CA LYS A 51 5.011 -6.857 4.435 1.00 0.00 C ATOM 775 C LYS A 51 6.029 -5.842 4.947 1.00 0.00 C ATOM 776 O LYS A 51 7.236 -6.034 4.807 1.00 0.00 O ATOM 777 CB LYS A 51 4.555 -7.761 5.583 1.00 0.00 C ATOM 778 CG LYS A 51 3.101 -8.187 5.481 1.00 0.00 C ATOM 779 CD LYS A 51 2.544 -8.598 6.833 1.00 0.00 C ATOM 780 CE LYS A 51 2.777 -10.076 7.106 1.00 0.00 C ATOM 781 NZ LYS A 51 4.074 -10.315 7.797 1.00 0.00 N ATOM 0 H LYS A 51 6.008 -8.529 3.657 1.00 0.00 H new ATOM 0 HA LYS A 51 4.150 -6.316 4.043 1.00 0.00 H new ATOM 0 HB2 LYS A 51 5.185 -8.650 5.606 1.00 0.00 H new ATOM 0 HB3 LYS A 51 4.706 -7.239 6.528 1.00 0.00 H new ATOM 0 HG2 LYS A 51 2.508 -7.367 5.076 1.00 0.00 H new ATOM 0 HG3 LYS A 51 3.013 -9.019 4.782 1.00 0.00 H new ATOM 0 HD2 LYS A 51 3.013 -8.004 7.617 1.00 0.00 H new ATOM 0 HD3 LYS A 51 1.476 -8.385 6.868 1.00 0.00 H new ATOM 0 HE2 LYS A 51 1.963 -10.465 7.717 1.00 0.00 H new ATOM 0 HE3 LYS A 51 2.760 -10.626 6.165 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 4.492 -11.203 7.453 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 4.723 -9.527 7.599 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 3.914 -10.382 8.822 1.00 0.00 H new ATOM 795 N GLY A 52 5.533 -4.761 5.542 1.00 0.00 N ATOM 796 CA GLY A 52 6.413 -3.733 6.066 1.00 0.00 C ATOM 797 C GLY A 52 5.654 -2.516 6.557 1.00 0.00 C ATOM 798 O GLY A 52 4.428 -2.460 6.463 1.00 0.00 O ATOM 0 H GLY A 52 4.538 -4.579 5.670 1.00 0.00 H new ATOM 0 HA2 GLY A 52 7.001 -4.146 6.886 1.00 0.00 H new ATOM 0 HA3 GLY A 52 7.116 -3.430 5.290 1.00 0.00 H new ATOM 802 N HIS A 53 6.385 -1.538 7.083 1.00 0.00 N ATOM 803 CA HIS A 53 5.773 -0.316 7.592 1.00 0.00 C ATOM 804 C HIS A 53 5.826 0.794 6.546 1.00 0.00 C ATOM 805 O HIS A 53 6.903 1.256 6.171 1.00 0.00 O ATOM 806 CB HIS A 53 6.477 0.138 8.871 1.00 0.00 C ATOM 807 CG HIS A 53 6.196 -0.737 10.053 1.00 0.00 C ATOM 808 ND1 HIS A 53 7.157 -1.522 10.654 1.00 0.00 N ATOM 809 CD2 HIS A 53 5.053 -0.947 10.746 1.00 0.00 C ATOM 810 CE1 HIS A 53 6.617 -2.178 11.665 1.00 0.00 C ATOM 811 NE2 HIS A 53 5.341 -1.847 11.743 1.00 0.00 N ATOM 0 H HIS A 53 7.401 -1.568 7.168 1.00 0.00 H new ATOM 0 HA HIS A 53 4.728 -0.529 7.818 1.00 0.00 H new ATOM 0 HB2 HIS A 53 7.552 0.162 8.695 1.00 0.00 H new ATOM 0 HB3 HIS A 53 6.169 1.158 9.103 1.00 0.00 H new ATOM 0 HD2 HIS A 53 4.093 -0.492 10.552 1.00 0.00 H new ATOM 0 HE1 HIS A 53 7.132 -2.868 12.317 1.00 0.00 H new ATOM 0 HE2 HIS A 53 4.677 -2.202 12.431 1.00 0.00 H new ATOM 820 N PHE A 54 4.656 1.217 6.080 1.00 0.00 N ATOM 821 CA PHE A 54 4.569 2.271 5.076 1.00 0.00 C ATOM 822 C PHE A 54 3.687 3.417 5.566 1.00 0.00 C ATOM 823 O PHE A 54 2.772 3.231 6.368 1.00 0.00 O ATOM 824 CB PHE A 54 4.015 1.712 3.764 1.00 0.00 C ATOM 825 CG PHE A 54 2.685 1.031 3.917 1.00 0.00 C ATOM 826 CD1 PHE A 54 1.519 1.773 4.011 1.00 0.00 C ATOM 827 CD2 PHE A 54 2.601 -0.351 3.968 1.00 0.00 C ATOM 828 CE1 PHE A 54 0.293 1.149 4.151 1.00 0.00 C ATOM 829 CE2 PHE A 54 1.378 -0.980 4.108 1.00 0.00 C ATOM 830 CZ PHE A 54 0.223 -0.229 4.201 1.00 0.00 C ATOM 0 H PHE A 54 3.755 0.846 6.381 1.00 0.00 H new ATOM 0 HA PHE A 54 5.574 2.656 4.903 1.00 0.00 H new ATOM 0 HB2 PHE A 54 3.917 2.525 3.044 1.00 0.00 H new ATOM 0 HB3 PHE A 54 4.732 1.003 3.349 1.00 0.00 H new ATOM 0 HD1 PHE A 54 1.568 2.851 3.975 1.00 0.00 H new ATOM 0 HD2 PHE A 54 3.501 -0.944 3.898 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -0.609 1.739 4.221 1.00 0.00 H new ATOM 0 HE2 PHE A 54 1.326 -2.058 4.145 1.00 0.00 H new ATOM 0 HZ PHE A 54 -0.733 -0.719 4.313 1.00 0.00 H new ATOM 840 N PRO A 55 3.969 4.632 5.072 1.00 0.00 N ATOM 841 CA PRO A 55 3.214 5.832 5.444 1.00 0.00 C ATOM 842 C PRO A 55 1.797 5.824 4.881 1.00 0.00 C ATOM 843 O PRO A 55 1.586 5.507 3.711 1.00 0.00 O ATOM 844 CB PRO A 55 4.029 6.970 4.825 1.00 0.00 C ATOM 845 CG PRO A 55 4.755 6.340 3.686 1.00 0.00 C ATOM 846 CD PRO A 55 5.045 4.927 4.111 1.00 0.00 C ATOM 0 HA PRO A 55 3.090 5.916 6.524 1.00 0.00 H new ATOM 0 HB2 PRO A 55 3.383 7.779 4.484 1.00 0.00 H new ATOM 0 HB3 PRO A 55 4.723 7.399 5.548 1.00 0.00 H new ATOM 0 HG2 PRO A 55 4.150 6.359 2.779 1.00 0.00 H new ATOM 0 HG3 PRO A 55 5.677 6.878 3.465 1.00 0.00 H new ATOM 0 HD2 PRO A 55 5.027 4.241 3.264 1.00 0.00 H new ATOM 0 HD3 PRO A 55 6.029 4.840 4.571 1.00 0.00 H new ATOM 854 N ALA A 56 0.829 6.175 5.722 1.00 0.00 N ATOM 855 CA ALA A 56 -0.568 6.210 5.306 1.00 0.00 C ATOM 856 C ALA A 56 -0.823 7.358 4.336 1.00 0.00 C ATOM 857 O ALA A 56 -1.388 7.161 3.261 1.00 0.00 O ATOM 858 CB ALA A 56 -1.476 6.330 6.521 1.00 0.00 C ATOM 0 H ALA A 56 0.987 6.439 6.695 1.00 0.00 H new ATOM 0 HA ALA A 56 -0.792 5.277 4.789 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -2.516 6.355 6.197 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -1.321 5.473 7.177 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -1.242 7.248 7.061 1.00 0.00 H new ATOM 864 N ALA A 57 -0.404 8.559 4.724 1.00 0.00 N ATOM 865 CA ALA A 57 -0.587 9.738 3.888 1.00 0.00 C ATOM 866 C ALA A 57 -0.271 9.431 2.428 1.00 0.00 C ATOM 867 O ALA A 57 -0.751 10.113 1.522 1.00 0.00 O ATOM 868 CB ALA A 57 0.284 10.881 4.389 1.00 0.00 C ATOM 0 H ALA A 57 0.064 8.740 5.612 1.00 0.00 H new ATOM 0 HA ALA A 57 -1.633 10.038 3.951 1.00 0.00 H new ATOM 0 HB1 ALA A 57 0.137 11.755 3.755 1.00 0.00 H new ATOM 0 HB2 ALA A 57 0.008 11.126 5.415 1.00 0.00 H new ATOM 0 HB3 ALA A 57 1.332 10.581 4.357 1.00 0.00 H new ATOM 874 N TYR A 58 0.539 8.402 2.207 1.00 0.00 N ATOM 875 CA TYR A 58 0.922 8.007 0.857 1.00 0.00 C ATOM 876 C TYR A 58 -0.162 7.148 0.213 1.00 0.00 C ATOM 877 O TYR A 58 -0.441 7.270 -0.980 1.00 0.00 O ATOM 878 CB TYR A 58 2.246 7.241 0.883 1.00 0.00 C ATOM 879 CG TYR A 58 3.456 8.131 1.058 1.00 0.00 C ATOM 880 CD1 TYR A 58 3.541 9.020 2.123 1.00 0.00 C ATOM 881 CD2 TYR A 58 4.515 8.083 0.160 1.00 0.00 C ATOM 882 CE1 TYR A 58 4.644 9.835 2.287 1.00 0.00 C ATOM 883 CE2 TYR A 58 5.622 8.893 0.316 1.00 0.00 C ATOM 884 CZ TYR A 58 5.682 9.768 1.381 1.00 0.00 C ATOM 885 OH TYR A 58 6.783 10.577 1.540 1.00 0.00 O ATOM 0 H TYR A 58 0.943 7.826 2.946 1.00 0.00 H new ATOM 0 HA TYR A 58 1.045 8.912 0.262 1.00 0.00 H new ATOM 0 HB2 TYR A 58 2.220 6.514 1.694 1.00 0.00 H new ATOM 0 HB3 TYR A 58 2.350 6.679 -0.045 1.00 0.00 H new ATOM 0 HD1 TYR A 58 2.730 9.074 2.835 1.00 0.00 H new ATOM 0 HD2 TYR A 58 4.471 7.400 -0.675 1.00 0.00 H new ATOM 0 HE1 TYR A 58 4.693 10.521 3.120 1.00 0.00 H new ATOM 0 HE2 TYR A 58 6.436 8.842 -0.392 1.00 0.00 H new ATOM 0 HH TYR A 58 7.422 10.405 0.818 1.00 0.00 H new ATOM 895 N VAL A 59 -0.772 6.278 1.013 1.00 0.00 N ATOM 896 CA VAL A 59 -1.827 5.399 0.523 1.00 0.00 C ATOM 897 C VAL A 59 -3.201 5.892 0.963 1.00 0.00 C ATOM 898 O VAL A 59 -3.326 6.598 1.963 1.00 0.00 O ATOM 899 CB VAL A 59 -1.629 3.954 1.019 1.00 0.00 C ATOM 900 CG1 VAL A 59 -0.214 3.478 0.727 1.00 0.00 C ATOM 901 CG2 VAL A 59 -1.937 3.855 2.505 1.00 0.00 C ATOM 0 H VAL A 59 -0.553 6.164 2.003 1.00 0.00 H new ATOM 0 HA VAL A 59 -1.771 5.413 -0.565 1.00 0.00 H new ATOM 0 HB VAL A 59 -2.322 3.306 0.483 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -0.093 2.455 1.085 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -0.034 3.510 -0.347 1.00 0.00 H new ATOM 0 HG13 VAL A 59 0.500 4.127 1.234 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -1.792 2.828 2.839 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -1.269 4.514 3.060 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -2.971 4.152 2.683 1.00 0.00 H new ATOM 911 N GLU A 60 -4.228 5.513 0.209 1.00 0.00 N ATOM 912 CA GLU A 60 -5.594 5.918 0.522 1.00 0.00 C ATOM 913 C GLU A 60 -6.525 4.709 0.556 1.00 0.00 C ATOM 914 O GLU A 60 -6.615 3.956 -0.413 1.00 0.00 O ATOM 915 CB GLU A 60 -6.096 6.935 -0.505 1.00 0.00 C ATOM 916 CG GLU A 60 -7.610 6.971 -0.635 1.00 0.00 C ATOM 917 CD GLU A 60 -8.078 7.889 -1.748 1.00 0.00 C ATOM 918 OE1 GLU A 60 -7.644 7.691 -2.902 1.00 0.00 O ATOM 919 OE2 GLU A 60 -8.878 8.804 -1.464 1.00 0.00 O ATOM 0 H GLU A 60 -4.141 4.927 -0.621 1.00 0.00 H new ATOM 0 HA GLU A 60 -5.592 6.381 1.509 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -5.740 7.927 -0.226 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -5.662 6.702 -1.477 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -7.979 5.962 -0.822 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -8.044 7.300 0.309 1.00 0.00 H new ATOM 926 N GLU A 61 -7.215 4.532 1.678 1.00 0.00 N ATOM 927 CA GLU A 61 -8.138 3.414 1.838 1.00 0.00 C ATOM 928 C GLU A 61 -9.138 3.366 0.686 1.00 0.00 C ATOM 929 O GLU A 61 -9.696 4.390 0.289 1.00 0.00 O ATOM 930 CB GLU A 61 -8.883 3.525 3.170 1.00 0.00 C ATOM 931 CG GLU A 61 -9.286 2.183 3.756 1.00 0.00 C ATOM 932 CD GLU A 61 -10.262 2.318 4.908 1.00 0.00 C ATOM 933 OE1 GLU A 61 -9.985 3.115 5.829 1.00 0.00 O ATOM 934 OE2 GLU A 61 -11.303 1.629 4.889 1.00 0.00 O ATOM 0 H GLU A 61 -7.153 5.148 2.489 1.00 0.00 H new ATOM 0 HA GLU A 61 -7.557 2.492 1.831 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -8.252 4.050 3.887 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -9.777 4.133 3.027 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -9.735 1.570 2.975 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -8.394 1.659 4.100 1.00 0.00 H new ATOM 941 N LEU A 62 -9.360 2.169 0.154 1.00 0.00 N ATOM 942 CA LEU A 62 -10.292 1.985 -0.953 1.00 0.00 C ATOM 943 C LEU A 62 -11.310 0.895 -0.633 1.00 0.00 C ATOM 944 O LEU A 62 -11.041 -0.036 0.126 1.00 0.00 O ATOM 945 CB LEU A 62 -9.533 1.630 -2.232 1.00 0.00 C ATOM 946 CG LEU A 62 -8.497 2.651 -2.704 1.00 0.00 C ATOM 947 CD1 LEU A 62 -7.711 2.107 -3.887 1.00 0.00 C ATOM 948 CD2 LEU A 62 -9.171 3.966 -3.068 1.00 0.00 C ATOM 0 H LEU A 62 -8.907 1.312 0.471 1.00 0.00 H new ATOM 0 HA LEU A 62 -10.827 2.923 -1.104 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -9.029 0.676 -2.078 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -10.259 1.482 -3.032 1.00 0.00 H new ATOM 0 HG LEU A 62 -7.800 2.837 -1.887 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -6.979 2.848 -4.209 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -7.197 1.192 -3.592 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -8.394 1.891 -4.709 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -8.418 4.680 -3.402 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -9.891 3.797 -3.869 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -9.687 4.364 -2.195 1.00 0.00 H new ATOM 960 N PRO A 63 -12.508 1.011 -1.226 1.00 0.00 N ATOM 961 CA PRO A 63 -13.589 0.042 -1.020 1.00 0.00 C ATOM 962 C PRO A 63 -13.290 -1.306 -1.666 1.00 0.00 C ATOM 963 O PRO A 63 -13.406 -2.351 -1.026 1.00 0.00 O ATOM 964 CB PRO A 63 -14.791 0.704 -1.698 1.00 0.00 C ATOM 965 CG PRO A 63 -14.198 1.610 -2.722 1.00 0.00 C ATOM 966 CD PRO A 63 -12.898 2.095 -2.142 1.00 0.00 C ATOM 0 HA PRO A 63 -13.744 -0.177 0.036 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -15.445 -0.038 -2.157 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -15.394 1.259 -0.980 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -14.034 1.082 -3.662 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -14.865 2.445 -2.938 1.00 0.00 H new ATOM 0 HD2 PRO A 63 -12.148 2.256 -2.916 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -13.021 3.041 -1.615 1.00 0.00 H new