USER MOD reduce.3.24.130724 H: found=0, std=0, add=450, rem=0, adj=7 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 -14:sc= -1.43 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= -0.0548 (180deg=-0.0548) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc=-0.00605 K(o=-0.006,f=-0.95) USER MOD Single : A 20 GLN : amide:sc= -0.0241 K(o=-0.024,f=-2.4!) USER MOD Single : A 25 ASN : amide:sc= -0.0456 K(o=-0.046,f=-3.3!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 HIS : no HD1:sc= -0.643 K(o=-0.64,f=0.02) USER MOD Single : A 37 LYS NZ :NH3+ -128:sc= 0.00355 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 154:sc= -0.0492 (180deg=-0.463) USER MOD Single : A 46 SER OG : rot 180:sc= 0.00258 USER MOD Single : A 48 ASN : amide:sc= -0.0525 X(o=-0.052,f=-0.28) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 -8.377 -8.361 5.454 1.00 0.00 N ATOM 60 CA GLY A 7 -7.713 -7.089 5.674 1.00 0.00 C ATOM 61 C GLY A 7 -8.187 -6.014 4.717 1.00 0.00 C ATOM 62 O GLY A 7 -8.614 -6.311 3.601 1.00 0.00 O ATOM 0 HA2 GLY A 7 -7.890 -6.763 6.699 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.637 -7.221 5.563 1.00 0.00 H new ATOM 66 N ARG A 8 -8.113 -4.761 5.154 1.00 0.00 N ATOM 67 CA ARG A 8 -8.541 -3.638 4.328 1.00 0.00 C ATOM 68 C ARG A 8 -7.584 -3.427 3.159 1.00 0.00 C ATOM 69 O ARG A 8 -6.456 -3.923 3.168 1.00 0.00 O ATOM 70 CB ARG A 8 -8.625 -2.363 5.169 1.00 0.00 C ATOM 71 CG ARG A 8 -9.600 -2.462 6.331 1.00 0.00 C ATOM 72 CD ARG A 8 -11.022 -2.149 5.893 1.00 0.00 C ATOM 73 NE ARG A 8 -11.904 -1.906 7.032 1.00 0.00 N ATOM 74 CZ ARG A 8 -13.098 -1.332 6.928 1.00 0.00 C ATOM 75 NH1 ARG A 8 -13.549 -0.945 5.743 1.00 0.00 N ATOM 76 NH2 ARG A 8 -13.842 -1.146 8.010 1.00 0.00 N ATOM 0 H ARG A 8 -7.761 -4.498 6.075 1.00 0.00 H new ATOM 0 HA ARG A 8 -9.529 -3.868 3.929 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -7.634 -2.128 5.557 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -8.921 -1.533 4.527 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -9.561 -3.465 6.755 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -9.300 -1.771 7.119 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -11.017 -1.273 5.245 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -11.411 -2.979 5.304 1.00 0.00 H new ATOM 0 HE ARG A 8 -11.586 -2.193 7.958 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -12.979 -1.088 4.909 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -14.466 -0.505 5.665 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -13.498 -1.444 8.923 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -14.758 -0.705 7.929 1.00 0.00 H new ATOM 90 N LEU A 9 -8.040 -2.688 2.154 1.00 0.00 N ATOM 91 CA LEU A 9 -7.225 -2.411 0.976 1.00 0.00 C ATOM 92 C LEU A 9 -6.931 -0.919 0.856 1.00 0.00 C ATOM 93 O LEU A 9 -7.522 -0.101 1.562 1.00 0.00 O ATOM 94 CB LEU A 9 -7.933 -2.906 -0.286 1.00 0.00 C ATOM 95 CG LEU A 9 -7.862 -4.411 -0.549 1.00 0.00 C ATOM 96 CD1 LEU A 9 -6.444 -4.824 -0.910 1.00 0.00 C ATOM 97 CD2 LEU A 9 -8.354 -5.187 0.664 1.00 0.00 C ATOM 0 H LEU A 9 -8.970 -2.270 2.131 1.00 0.00 H new ATOM 0 HA LEU A 9 -6.279 -2.941 1.086 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -8.982 -2.617 -0.227 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.507 -2.387 -1.145 1.00 0.00 H new ATOM 0 HG LEU A 9 -8.511 -4.644 -1.393 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -6.413 -5.898 -1.094 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.128 -4.293 -1.808 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.773 -4.577 -0.088 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -8.297 -6.256 0.460 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -7.731 -4.948 1.526 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -9.387 -4.913 0.877 1.00 0.00 H new ATOM 109 N CYS A 10 -6.017 -0.572 -0.043 1.00 0.00 N ATOM 110 CA CYS A 10 -5.645 0.822 -0.257 1.00 0.00 C ATOM 111 C CYS A 10 -4.741 0.963 -1.478 1.00 0.00 C ATOM 112 O CYS A 10 -4.077 0.010 -1.885 1.00 0.00 O ATOM 113 CB CYS A 10 -4.942 1.380 0.981 1.00 0.00 C ATOM 114 SG CYS A 10 -3.648 0.304 1.642 1.00 0.00 S ATOM 0 H CYS A 10 -5.520 -1.237 -0.636 1.00 0.00 H new ATOM 0 HA CYS A 10 -6.557 1.392 -0.436 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.504 2.347 0.732 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.685 1.557 1.759 1.00 0.00 H new ATOM 0 HG CYS A 10 -3.752 -0.878 1.110 1.00 0.00 H new ATOM 120 N LYS A 11 -4.722 2.158 -2.059 1.00 0.00 N ATOM 121 CA LYS A 11 -3.901 2.425 -3.233 1.00 0.00 C ATOM 122 C LYS A 11 -2.804 3.434 -2.912 1.00 0.00 C ATOM 123 O LYS A 11 -3.034 4.408 -2.195 1.00 0.00 O ATOM 124 CB LYS A 11 -4.769 2.947 -4.381 1.00 0.00 C ATOM 125 CG LYS A 11 -3.968 3.479 -5.556 1.00 0.00 C ATOM 126 CD LYS A 11 -4.874 4.015 -6.651 1.00 0.00 C ATOM 127 CE LYS A 11 -5.201 5.485 -6.434 1.00 0.00 C ATOM 128 NZ LYS A 11 -4.166 6.377 -7.026 1.00 0.00 N ATOM 0 H LYS A 11 -5.267 2.957 -1.735 1.00 0.00 H new ATOM 0 HA LYS A 11 -3.432 1.489 -3.537 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.418 2.143 -4.729 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.416 3.739 -4.005 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -3.301 4.271 -5.214 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.340 2.685 -5.959 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.390 3.888 -7.620 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.797 3.436 -6.677 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.171 5.710 -6.877 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.284 5.685 -5.366 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.425 7.370 -6.857 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.245 6.180 -6.585 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.104 6.205 -8.050 1.00 0.00 H new ATOM 142 N ALA A 12 -1.611 3.196 -3.448 1.00 0.00 N ATOM 143 CA ALA A 12 -0.480 4.087 -3.220 1.00 0.00 C ATOM 144 C ALA A 12 -0.547 5.304 -4.136 1.00 0.00 C ATOM 145 O ALA A 12 -0.289 5.206 -5.337 1.00 0.00 O ATOM 146 CB ALA A 12 0.830 3.340 -3.427 1.00 0.00 C ATOM 0 H ALA A 12 -1.403 2.394 -4.043 1.00 0.00 H new ATOM 0 HA ALA A 12 -0.527 4.438 -2.189 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.666 4.017 -3.254 1.00 0.00 H new ATOM 0 HB2 ALA A 12 0.888 2.506 -2.728 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.876 2.961 -4.448 1.00 0.00 H new ATOM 152 N LEU A 13 -0.895 6.451 -3.563 1.00 0.00 N ATOM 153 CA LEU A 13 -0.997 7.689 -4.329 1.00 0.00 C ATOM 154 C LEU A 13 0.383 8.181 -4.754 1.00 0.00 C ATOM 155 O LEU A 13 0.538 8.783 -5.817 1.00 0.00 O ATOM 156 CB LEU A 13 -1.703 8.766 -3.504 1.00 0.00 C ATOM 157 CG LEU A 13 -3.040 8.363 -2.879 1.00 0.00 C ATOM 158 CD1 LEU A 13 -3.570 9.477 -1.989 1.00 0.00 C ATOM 159 CD2 LEU A 13 -4.051 8.015 -3.961 1.00 0.00 C ATOM 0 H LEU A 13 -1.111 6.550 -2.571 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.582 7.485 -5.226 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -1.032 9.082 -2.705 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.870 9.634 -4.142 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.880 7.479 -2.262 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -4.522 9.173 -1.553 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.854 9.678 -1.192 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -3.715 10.379 -2.583 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -4.996 7.731 -3.498 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.208 8.881 -4.604 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.674 7.184 -4.557 1.00 0.00 H new ATOM 171 N TYR A 14 1.382 7.920 -3.918 1.00 0.00 N ATOM 172 CA TYR A 14 2.749 8.337 -4.207 1.00 0.00 C ATOM 173 C TYR A 14 3.735 7.210 -3.914 1.00 0.00 C ATOM 174 O TYR A 14 3.638 6.535 -2.889 1.00 0.00 O ATOM 175 CB TYR A 14 3.112 9.574 -3.383 1.00 0.00 C ATOM 176 CG TYR A 14 1.963 10.541 -3.206 1.00 0.00 C ATOM 177 CD1 TYR A 14 0.954 10.291 -2.284 1.00 0.00 C ATOM 178 CD2 TYR A 14 1.888 11.707 -3.959 1.00 0.00 C ATOM 179 CE1 TYR A 14 -0.097 11.171 -2.119 1.00 0.00 C ATOM 180 CE2 TYR A 14 0.841 12.594 -3.800 1.00 0.00 C ATOM 181 CZ TYR A 14 -0.149 12.322 -2.879 1.00 0.00 C ATOM 182 OH TYR A 14 -1.194 13.202 -2.717 1.00 0.00 O ATOM 0 H TYR A 14 1.271 7.422 -3.035 1.00 0.00 H new ATOM 0 HA TYR A 14 2.811 8.584 -5.267 1.00 0.00 H new ATOM 0 HB2 TYR A 14 3.463 9.256 -2.401 1.00 0.00 H new ATOM 0 HB3 TYR A 14 3.941 10.092 -3.866 1.00 0.00 H new ATOM 0 HD1 TYR A 14 0.993 9.393 -1.686 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.662 11.923 -4.681 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.874 10.960 -1.399 1.00 0.00 H new ATOM 0 HE2 TYR A 14 0.798 13.495 -4.393 1.00 0.00 H new ATOM 0 HH TYR A 14 -1.080 13.961 -3.326 1.00 0.00 H new ATOM 192 N SER A 15 4.685 7.013 -4.823 1.00 0.00 N ATOM 193 CA SER A 15 5.688 5.967 -4.666 1.00 0.00 C ATOM 194 C SER A 15 6.587 6.252 -3.466 1.00 0.00 C ATOM 195 O SER A 15 7.101 7.360 -3.310 1.00 0.00 O ATOM 196 CB SER A 15 6.535 5.848 -5.935 1.00 0.00 C ATOM 197 OG SER A 15 7.329 7.005 -6.128 1.00 0.00 O ATOM 0 H SER A 15 4.781 7.564 -5.676 1.00 0.00 H new ATOM 0 HA SER A 15 5.169 5.024 -4.494 1.00 0.00 H new ATOM 0 HB2 SER A 15 7.177 4.970 -5.867 1.00 0.00 H new ATOM 0 HB3 SER A 15 5.885 5.701 -6.798 1.00 0.00 H new ATOM 0 HG SER A 15 7.862 6.904 -6.944 1.00 0.00 H new ATOM 203 N PHE A 16 6.771 5.243 -2.620 1.00 0.00 N ATOM 204 CA PHE A 16 7.607 5.384 -1.433 1.00 0.00 C ATOM 205 C PHE A 16 8.854 4.512 -1.540 1.00 0.00 C ATOM 206 O PHE A 16 8.935 3.630 -2.394 1.00 0.00 O ATOM 207 CB PHE A 16 6.814 5.011 -0.179 1.00 0.00 C ATOM 208 CG PHE A 16 7.516 5.365 1.101 1.00 0.00 C ATOM 209 CD1 PHE A 16 7.885 6.674 1.364 1.00 0.00 C ATOM 210 CD2 PHE A 16 7.807 4.389 2.040 1.00 0.00 C ATOM 211 CE1 PHE A 16 8.530 7.004 2.541 1.00 0.00 C ATOM 212 CE2 PHE A 16 8.452 4.713 3.219 1.00 0.00 C ATOM 213 CZ PHE A 16 8.815 6.022 3.469 1.00 0.00 C ATOM 0 H PHE A 16 6.353 4.320 -2.734 1.00 0.00 H new ATOM 0 HA PHE A 16 7.920 6.426 -1.360 1.00 0.00 H new ATOM 0 HB2 PHE A 16 5.848 5.516 -0.206 1.00 0.00 H new ATOM 0 HB3 PHE A 16 6.614 3.940 -0.190 1.00 0.00 H new ATOM 0 HD1 PHE A 16 7.666 7.446 0.641 1.00 0.00 H new ATOM 0 HD2 PHE A 16 7.527 3.364 1.849 1.00 0.00 H new ATOM 0 HE1 PHE A 16 8.811 8.029 2.735 1.00 0.00 H new ATOM 0 HE2 PHE A 16 8.672 3.943 3.944 1.00 0.00 H new ATOM 0 HZ PHE A 16 9.321 6.277 4.389 1.00 0.00 H new ATOM 223 N GLN A 17 9.822 4.766 -0.666 1.00 0.00 N ATOM 224 CA GLN A 17 11.066 4.004 -0.662 1.00 0.00 C ATOM 225 C GLN A 17 11.428 3.561 0.752 1.00 0.00 C ATOM 226 O GLN A 17 11.651 4.388 1.635 1.00 0.00 O ATOM 227 CB GLN A 17 12.202 4.841 -1.253 1.00 0.00 C ATOM 228 CG GLN A 17 13.488 4.057 -1.464 1.00 0.00 C ATOM 229 CD GLN A 17 14.710 4.951 -1.538 1.00 0.00 C ATOM 230 OE1 GLN A 17 14.595 6.172 -1.654 1.00 0.00 O ATOM 231 NE2 GLN A 17 15.891 4.347 -1.473 1.00 0.00 N ATOM 0 H GLN A 17 9.770 5.493 0.048 1.00 0.00 H new ATOM 0 HA GLN A 17 10.921 3.115 -1.276 1.00 0.00 H new ATOM 0 HB2 GLN A 17 11.878 5.256 -2.208 1.00 0.00 H new ATOM 0 HB3 GLN A 17 12.404 5.683 -0.591 1.00 0.00 H new ATOM 0 HG2 GLN A 17 13.613 3.344 -0.649 1.00 0.00 H new ATOM 0 HG3 GLN A 17 13.410 3.478 -2.384 1.00 0.00 H new ATOM 0 HE21 GLN A 17 15.940 3.333 -1.377 1.00 0.00 H new ATOM 0 HE22 GLN A 17 16.749 4.897 -1.519 1.00 0.00 H new ATOM 240 N ALA A 18 11.485 2.249 0.958 1.00 0.00 N ATOM 241 CA ALA A 18 11.822 1.695 2.264 1.00 0.00 C ATOM 242 C ALA A 18 13.331 1.534 2.419 1.00 0.00 C ATOM 243 O ALA A 18 13.928 0.617 1.855 1.00 0.00 O ATOM 244 CB ALA A 18 11.123 0.359 2.467 1.00 0.00 C ATOM 0 H ALA A 18 11.302 1.550 0.238 1.00 0.00 H new ATOM 0 HA ALA A 18 11.477 2.393 3.027 1.00 0.00 H new ATOM 0 HB1 ALA A 18 11.384 -0.043 3.446 1.00 0.00 H new ATOM 0 HB2 ALA A 18 10.044 0.500 2.408 1.00 0.00 H new ATOM 0 HB3 ALA A 18 11.440 -0.339 1.692 1.00 0.00 H new ATOM 250 N ARG A 19 13.941 2.431 3.186 1.00 0.00 N ATOM 251 CA ARG A 19 15.380 2.389 3.414 1.00 0.00 C ATOM 252 C ARG A 19 15.822 0.995 3.848 1.00 0.00 C ATOM 253 O ARG A 19 16.824 0.472 3.363 1.00 0.00 O ATOM 254 CB ARG A 19 15.781 3.416 4.475 1.00 0.00 C ATOM 255 CG ARG A 19 17.283 3.608 4.600 1.00 0.00 C ATOM 256 CD ARG A 19 17.676 4.021 6.010 1.00 0.00 C ATOM 257 NE ARG A 19 19.126 4.064 6.183 1.00 0.00 N ATOM 258 CZ ARG A 19 19.722 4.148 7.368 1.00 0.00 C ATOM 259 NH1 ARG A 19 18.997 4.198 8.476 1.00 0.00 N ATOM 260 NH2 ARG A 19 21.046 4.183 7.444 1.00 0.00 N ATOM 0 H ARG A 19 13.461 3.196 3.660 1.00 0.00 H new ATOM 0 HA ARG A 19 15.878 2.633 2.475 1.00 0.00 H new ATOM 0 HB2 ARG A 19 15.320 4.374 4.234 1.00 0.00 H new ATOM 0 HB3 ARG A 19 15.382 3.104 5.440 1.00 0.00 H new ATOM 0 HG2 ARG A 19 17.793 2.681 4.336 1.00 0.00 H new ATOM 0 HG3 ARG A 19 17.614 4.367 3.892 1.00 0.00 H new ATOM 0 HD2 ARG A 19 17.255 5.002 6.231 1.00 0.00 H new ATOM 0 HD3 ARG A 19 17.246 3.321 6.726 1.00 0.00 H new ATOM 0 HE ARG A 19 19.713 4.028 5.349 1.00 0.00 H new ATOM 0 HH11 ARG A 19 17.979 4.172 8.421 1.00 0.00 H new ATOM 0 HH12 ARG A 19 19.457 4.262 9.384 1.00 0.00 H new ATOM 0 HH21 ARG A 19 21.607 4.145 6.593 1.00 0.00 H new ATOM 0 HH22 ARG A 19 21.503 4.247 8.354 1.00 0.00 H new ATOM 274 N GLN A 20 15.066 0.399 4.765 1.00 0.00 N ATOM 275 CA GLN A 20 15.380 -0.934 5.266 1.00 0.00 C ATOM 276 C GLN A 20 14.108 -1.743 5.495 1.00 0.00 C ATOM 277 O GLN A 20 13.003 -1.200 5.476 1.00 0.00 O ATOM 278 CB GLN A 20 16.179 -0.838 6.566 1.00 0.00 C ATOM 279 CG GLN A 20 17.492 -0.086 6.420 1.00 0.00 C ATOM 280 CD GLN A 20 18.606 -0.957 5.875 1.00 0.00 C ATOM 281 OE1 GLN A 20 18.356 -1.948 5.189 1.00 0.00 O ATOM 282 NE2 GLN A 20 19.846 -0.591 6.178 1.00 0.00 N ATOM 0 H GLN A 20 14.232 0.818 5.176 1.00 0.00 H new ATOM 0 HA GLN A 20 15.983 -1.444 4.515 1.00 0.00 H new ATOM 0 HB2 GLN A 20 15.569 -0.343 7.322 1.00 0.00 H new ATOM 0 HB3 GLN A 20 16.385 -1.844 6.931 1.00 0.00 H new ATOM 0 HG2 GLN A 20 17.346 0.767 5.757 1.00 0.00 H new ATOM 0 HG3 GLN A 20 17.789 0.311 7.391 1.00 0.00 H new ATOM 0 HE21 GLN A 20 20.008 0.238 6.750 1.00 0.00 H new ATOM 0 HE22 GLN A 20 20.637 -1.139 5.839 1.00 0.00 H new ATOM 291 N ASP A 21 14.271 -3.044 5.710 1.00 0.00 N ATOM 292 CA ASP A 21 13.136 -3.928 5.944 1.00 0.00 C ATOM 293 C ASP A 21 12.072 -3.235 6.789 1.00 0.00 C ATOM 294 O ASP A 21 10.880 -3.311 6.489 1.00 0.00 O ATOM 295 CB ASP A 21 13.597 -5.213 6.635 1.00 0.00 C ATOM 296 CG ASP A 21 14.472 -4.939 7.842 1.00 0.00 C ATOM 297 OD1 ASP A 21 13.918 -4.723 8.940 1.00 0.00 O ATOM 298 OD2 ASP A 21 15.711 -4.942 7.689 1.00 0.00 O ATOM 0 H ASP A 21 15.178 -3.509 5.727 1.00 0.00 H new ATOM 0 HA ASP A 21 12.699 -4.181 4.978 1.00 0.00 H new ATOM 0 HB2 ASP A 21 12.725 -5.788 6.945 1.00 0.00 H new ATOM 0 HB3 ASP A 21 14.147 -5.828 5.923 1.00 0.00 H new ATOM 303 N ASP A 22 12.510 -2.561 7.846 1.00 0.00 N ATOM 304 CA ASP A 22 11.595 -1.854 8.735 1.00 0.00 C ATOM 305 C ASP A 22 10.448 -1.228 7.949 1.00 0.00 C ATOM 306 O ASP A 22 9.278 -1.440 8.265 1.00 0.00 O ATOM 307 CB ASP A 22 12.343 -0.774 9.518 1.00 0.00 C ATOM 308 CG ASP A 22 12.921 -1.297 10.819 1.00 0.00 C ATOM 309 OD1 ASP A 22 13.878 -2.097 10.764 1.00 0.00 O ATOM 310 OD2 ASP A 22 12.417 -0.905 11.891 1.00 0.00 O ATOM 0 H ASP A 22 13.493 -2.489 8.109 1.00 0.00 H new ATOM 0 HA ASP A 22 11.178 -2.577 9.436 1.00 0.00 H new ATOM 0 HB2 ASP A 22 13.148 -0.374 8.901 1.00 0.00 H new ATOM 0 HB3 ASP A 22 11.664 0.052 9.731 1.00 0.00 H new ATOM 315 N GLU A 23 10.794 -0.455 6.923 1.00 0.00 N ATOM 316 CA GLU A 23 9.792 0.204 6.093 1.00 0.00 C ATOM 317 C GLU A 23 9.398 -0.679 4.912 1.00 0.00 C ATOM 318 O GLU A 23 10.046 -1.688 4.634 1.00 0.00 O ATOM 319 CB GLU A 23 10.321 1.547 5.586 1.00 0.00 C ATOM 320 CG GLU A 23 10.719 2.504 6.697 1.00 0.00 C ATOM 321 CD GLU A 23 11.962 2.051 7.439 1.00 0.00 C ATOM 322 OE1 GLU A 23 12.765 1.298 6.850 1.00 0.00 O ATOM 323 OE2 GLU A 23 12.132 2.451 8.610 1.00 0.00 O ATOM 0 H GLU A 23 11.759 -0.270 6.648 1.00 0.00 H new ATOM 0 HA GLU A 23 8.907 0.378 6.705 1.00 0.00 H new ATOM 0 HB2 GLU A 23 11.184 1.369 4.945 1.00 0.00 H new ATOM 0 HB3 GLU A 23 9.557 2.019 4.968 1.00 0.00 H new ATOM 0 HG2 GLU A 23 10.893 3.494 6.274 1.00 0.00 H new ATOM 0 HG3 GLU A 23 9.894 2.599 7.403 1.00 0.00 H new ATOM 330 N LEU A 24 8.332 -0.291 4.222 1.00 0.00 N ATOM 331 CA LEU A 24 7.849 -1.046 3.071 1.00 0.00 C ATOM 332 C LEU A 24 7.916 -0.205 1.800 1.00 0.00 C ATOM 333 O LEU A 24 7.514 0.958 1.793 1.00 0.00 O ATOM 334 CB LEU A 24 6.414 -1.517 3.310 1.00 0.00 C ATOM 335 CG LEU A 24 6.013 -2.824 2.625 1.00 0.00 C ATOM 336 CD1 LEU A 24 4.767 -3.407 3.274 1.00 0.00 C ATOM 337 CD2 LEU A 24 5.786 -2.599 1.137 1.00 0.00 C ATOM 0 H LEU A 24 7.785 0.542 4.439 1.00 0.00 H new ATOM 0 HA LEU A 24 8.493 -1.916 2.943 1.00 0.00 H new ATOM 0 HB2 LEU A 24 6.265 -1.632 4.384 1.00 0.00 H new ATOM 0 HB3 LEU A 24 5.735 -0.732 2.976 1.00 0.00 H new ATOM 0 HG LEU A 24 6.828 -3.538 2.744 1.00 0.00 H new ATOM 0 HD11 LEU A 24 4.497 -4.337 2.773 1.00 0.00 H new ATOM 0 HD12 LEU A 24 4.965 -3.606 4.327 1.00 0.00 H new ATOM 0 HD13 LEU A 24 3.945 -2.696 3.187 1.00 0.00 H new ATOM 0 HD21 LEU A 24 5.501 -3.540 0.666 1.00 0.00 H new ATOM 0 HD22 LEU A 24 4.990 -1.868 0.997 1.00 0.00 H new ATOM 0 HD23 LEU A 24 6.704 -2.228 0.681 1.00 0.00 H new ATOM 349 N ASN A 25 8.424 -0.802 0.727 1.00 0.00 N ATOM 350 CA ASN A 25 8.541 -0.107 -0.550 1.00 0.00 C ATOM 351 C ASN A 25 7.219 -0.139 -1.310 1.00 0.00 C ATOM 352 O ASN A 25 6.606 -1.196 -1.467 1.00 0.00 O ATOM 353 CB ASN A 25 9.646 -0.740 -1.399 1.00 0.00 C ATOM 354 CG ASN A 25 10.172 0.205 -2.461 1.00 0.00 C ATOM 355 OD1 ASN A 25 9.402 0.887 -3.138 1.00 0.00 O ATOM 356 ND2 ASN A 25 11.491 0.250 -2.613 1.00 0.00 N ATOM 0 H ASN A 25 8.761 -1.765 0.716 1.00 0.00 H new ATOM 0 HA ASN A 25 8.798 0.933 -0.347 1.00 0.00 H new ATOM 0 HB2 ASN A 25 10.467 -1.047 -0.751 1.00 0.00 H new ATOM 0 HB3 ASN A 25 9.262 -1.641 -1.877 1.00 0.00 H new ATOM 0 HD21 ASN A 25 11.903 0.867 -3.313 1.00 0.00 H new ATOM 0 HD22 ASN A 25 12.092 -0.333 -2.030 1.00 0.00 H new ATOM 363 N LEU A 26 6.785 1.025 -1.781 1.00 0.00 N ATOM 364 CA LEU A 26 5.536 1.131 -2.526 1.00 0.00 C ATOM 365 C LEU A 26 5.770 1.760 -3.896 1.00 0.00 C ATOM 366 O LEU A 26 6.818 2.355 -4.145 1.00 0.00 O ATOM 367 CB LEU A 26 4.519 1.959 -1.740 1.00 0.00 C ATOM 368 CG LEU A 26 4.260 1.514 -0.300 1.00 0.00 C ATOM 369 CD1 LEU A 26 3.420 2.546 0.436 1.00 0.00 C ATOM 370 CD2 LEU A 26 3.578 0.154 -0.277 1.00 0.00 C ATOM 0 H LEU A 26 7.280 1.909 -1.660 1.00 0.00 H new ATOM 0 HA LEU A 26 5.142 0.125 -2.671 1.00 0.00 H new ATOM 0 HB2 LEU A 26 4.859 2.995 -1.723 1.00 0.00 H new ATOM 0 HB3 LEU A 26 3.572 1.943 -2.280 1.00 0.00 H new ATOM 0 HG LEU A 26 5.219 1.426 0.211 1.00 0.00 H new ATOM 0 HD11 LEU A 26 3.246 2.211 1.459 1.00 0.00 H new ATOM 0 HD12 LEU A 26 3.947 3.500 0.451 1.00 0.00 H new ATOM 0 HD13 LEU A 26 2.464 2.667 -0.073 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.401 -0.147 0.756 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.626 0.215 -0.805 1.00 0.00 H new ATOM 0 HD23 LEU A 26 4.217 -0.582 -0.765 1.00 0.00 H new ATOM 382 N GLU A 27 4.786 1.625 -4.780 1.00 0.00 N ATOM 383 CA GLU A 27 4.886 2.181 -6.124 1.00 0.00 C ATOM 384 C GLU A 27 3.643 2.996 -6.469 1.00 0.00 C ATOM 385 O GLU A 27 2.630 2.930 -5.772 1.00 0.00 O ATOM 386 CB GLU A 27 5.077 1.063 -7.150 1.00 0.00 C ATOM 387 CG GLU A 27 6.533 0.723 -7.417 1.00 0.00 C ATOM 388 CD GLU A 27 7.195 1.701 -8.370 1.00 0.00 C ATOM 389 OE1 GLU A 27 6.930 2.915 -8.251 1.00 0.00 O ATOM 390 OE2 GLU A 27 7.977 1.251 -9.233 1.00 0.00 O ATOM 0 H GLU A 27 3.911 1.136 -4.590 1.00 0.00 H new ATOM 0 HA GLU A 27 5.752 2.842 -6.152 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.562 0.168 -6.800 1.00 0.00 H new ATOM 0 HB3 GLU A 27 4.604 1.357 -8.087 1.00 0.00 H new ATOM 0 HG2 GLU A 27 7.079 0.714 -6.474 1.00 0.00 H new ATOM 0 HG3 GLU A 27 6.597 -0.283 -7.832 1.00 0.00 H new ATOM 397 N LYS A 28 3.728 3.766 -7.548 1.00 0.00 N ATOM 398 CA LYS A 28 2.612 4.595 -7.988 1.00 0.00 C ATOM 399 C LYS A 28 1.425 3.732 -8.406 1.00 0.00 C ATOM 400 O LYS A 28 1.551 2.860 -9.264 1.00 0.00 O ATOM 401 CB LYS A 28 3.041 5.488 -9.154 1.00 0.00 C ATOM 402 CG LYS A 28 2.294 6.809 -9.216 1.00 0.00 C ATOM 403 CD LYS A 28 3.004 7.890 -8.418 1.00 0.00 C ATOM 404 CE LYS A 28 2.114 9.105 -8.211 1.00 0.00 C ATOM 405 NZ LYS A 28 2.028 9.946 -9.437 1.00 0.00 N ATOM 0 H LYS A 28 4.559 3.833 -8.135 1.00 0.00 H new ATOM 0 HA LYS A 28 2.307 5.223 -7.151 1.00 0.00 H new ATOM 0 HB2 LYS A 28 4.109 5.688 -9.073 1.00 0.00 H new ATOM 0 HB3 LYS A 28 2.887 4.949 -10.089 1.00 0.00 H new ATOM 0 HG2 LYS A 28 2.199 7.126 -10.255 1.00 0.00 H new ATOM 0 HG3 LYS A 28 1.284 6.675 -8.830 1.00 0.00 H new ATOM 0 HD2 LYS A 28 3.306 7.490 -7.450 1.00 0.00 H new ATOM 0 HD3 LYS A 28 3.914 8.189 -8.938 1.00 0.00 H new ATOM 0 HE2 LYS A 28 1.114 8.778 -7.924 1.00 0.00 H new ATOM 0 HE3 LYS A 28 2.502 9.703 -7.387 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 1.412 10.764 -9.254 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 2.978 10.279 -9.697 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 1.633 9.383 -10.217 1.00 0.00 H new ATOM 419 N GLY A 29 0.272 3.983 -7.793 1.00 0.00 N ATOM 420 CA GLY A 29 -0.920 3.221 -8.116 1.00 0.00 C ATOM 421 C GLY A 29 -0.768 1.746 -7.804 1.00 0.00 C ATOM 422 O GLY A 29 -1.083 0.893 -8.635 1.00 0.00 O ATOM 0 H GLY A 29 0.142 4.700 -7.079 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -1.766 3.622 -7.558 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -1.150 3.343 -9.174 1.00 0.00 H new ATOM 426 N ASP A 30 -0.282 1.443 -6.606 1.00 0.00 N ATOM 427 CA ASP A 30 -0.088 0.060 -6.186 1.00 0.00 C ATOM 428 C ASP A 30 -0.992 -0.283 -5.007 1.00 0.00 C ATOM 429 O ASP A 30 -0.989 0.409 -3.988 1.00 0.00 O ATOM 430 CB ASP A 30 1.375 -0.180 -5.809 1.00 0.00 C ATOM 431 CG ASP A 30 2.212 -0.625 -6.993 1.00 0.00 C ATOM 432 OD1 ASP A 30 2.182 0.065 -8.033 1.00 0.00 O ATOM 433 OD2 ASP A 30 2.897 -1.663 -6.878 1.00 0.00 O ATOM 0 H ASP A 30 -0.015 2.137 -5.908 1.00 0.00 H new ATOM 0 HA ASP A 30 -0.351 -0.588 -7.022 1.00 0.00 H new ATOM 0 HB2 ASP A 30 1.795 0.736 -5.394 1.00 0.00 H new ATOM 0 HB3 ASP A 30 1.426 -0.937 -5.026 1.00 0.00 H new ATOM 438 N ILE A 31 -1.767 -1.353 -5.153 1.00 0.00 N ATOM 439 CA ILE A 31 -2.677 -1.786 -4.100 1.00 0.00 C ATOM 440 C ILE A 31 -1.938 -2.579 -3.027 1.00 0.00 C ATOM 441 O ILE A 31 -1.240 -3.548 -3.326 1.00 0.00 O ATOM 442 CB ILE A 31 -3.820 -2.650 -4.664 1.00 0.00 C ATOM 443 CG1 ILE A 31 -4.582 -1.883 -5.746 1.00 0.00 C ATOM 444 CG2 ILE A 31 -4.761 -3.078 -3.548 1.00 0.00 C ATOM 445 CD1 ILE A 31 -5.246 -0.622 -5.239 1.00 0.00 C ATOM 0 H ILE A 31 -1.783 -1.936 -5.990 1.00 0.00 H new ATOM 0 HA ILE A 31 -3.099 -0.884 -3.657 1.00 0.00 H new ATOM 0 HB ILE A 31 -3.391 -3.545 -5.114 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -3.893 -1.623 -6.549 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -5.341 -2.536 -6.176 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -5.564 -3.688 -3.963 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -4.209 -3.659 -2.809 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -5.186 -2.195 -3.072 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -5.767 -0.130 -6.060 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -5.960 -0.877 -4.456 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -4.489 0.050 -4.835 1.00 0.00 H new ATOM 457 N VAL A 32 -2.096 -2.160 -1.775 1.00 0.00 N ATOM 458 CA VAL A 32 -1.447 -2.832 -0.656 1.00 0.00 C ATOM 459 C VAL A 32 -2.475 -3.433 0.295 1.00 0.00 C ATOM 460 O VAL A 32 -3.515 -2.831 0.562 1.00 0.00 O ATOM 461 CB VAL A 32 -0.540 -1.866 0.129 1.00 0.00 C ATOM 462 CG1 VAL A 32 0.171 -2.598 1.257 1.00 0.00 C ATOM 463 CG2 VAL A 32 0.463 -1.202 -0.802 1.00 0.00 C ATOM 0 H VAL A 32 -2.668 -1.358 -1.511 1.00 0.00 H new ATOM 0 HA VAL A 32 -0.836 -3.630 -1.077 1.00 0.00 H new ATOM 0 HB VAL A 32 -1.163 -1.088 0.569 1.00 0.00 H new ATOM 0 HG11 VAL A 32 0.807 -1.899 1.800 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -0.567 -3.021 1.938 1.00 0.00 H new ATOM 0 HG13 VAL A 32 0.783 -3.399 0.842 1.00 0.00 H new ATOM 0 HG21 VAL A 32 1.096 -0.523 -0.231 1.00 0.00 H new ATOM 0 HG22 VAL A 32 1.083 -1.965 -1.273 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -0.069 -0.642 -1.570 1.00 0.00 H new ATOM 473 N ILE A 33 -2.176 -4.624 0.804 1.00 0.00 N ATOM 474 CA ILE A 33 -3.074 -5.306 1.728 1.00 0.00 C ATOM 475 C ILE A 33 -2.890 -4.794 3.152 1.00 0.00 C ATOM 476 O ILE A 33 -1.881 -5.076 3.799 1.00 0.00 O ATOM 477 CB ILE A 33 -2.850 -6.830 1.709 1.00 0.00 C ATOM 478 CG1 ILE A 33 -3.056 -7.380 0.296 1.00 0.00 C ATOM 479 CG2 ILE A 33 -3.786 -7.515 2.693 1.00 0.00 C ATOM 480 CD1 ILE A 33 -2.341 -8.690 0.048 1.00 0.00 C ATOM 0 H ILE A 33 -1.320 -5.136 0.592 1.00 0.00 H new ATOM 0 HA ILE A 33 -4.090 -5.092 1.396 1.00 0.00 H new ATOM 0 HB ILE A 33 -1.823 -7.036 2.012 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -4.123 -7.519 0.121 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -2.707 -6.642 -0.427 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -3.616 -8.591 2.668 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -3.594 -7.141 3.699 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -4.820 -7.305 2.419 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -2.531 -9.021 -0.973 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -1.269 -8.552 0.191 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -2.707 -9.442 0.747 1.00 0.00 H new ATOM 492 N ILE A 34 -3.873 -4.042 3.636 1.00 0.00 N ATOM 493 CA ILE A 34 -3.821 -3.493 4.985 1.00 0.00 C ATOM 494 C ILE A 34 -3.966 -4.592 6.032 1.00 0.00 C ATOM 495 O ILE A 34 -4.960 -5.319 6.052 1.00 0.00 O ATOM 496 CB ILE A 34 -4.922 -2.439 5.207 1.00 0.00 C ATOM 497 CG1 ILE A 34 -4.747 -1.273 4.232 1.00 0.00 C ATOM 498 CG2 ILE A 34 -4.898 -1.943 6.645 1.00 0.00 C ATOM 499 CD1 ILE A 34 -5.961 -0.375 4.141 1.00 0.00 C ATOM 0 H ILE A 34 -4.715 -3.799 3.114 1.00 0.00 H new ATOM 0 HA ILE A 34 -2.847 -3.017 5.094 1.00 0.00 H new ATOM 0 HB ILE A 34 -5.891 -2.902 5.019 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.887 -0.678 4.540 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.522 -1.669 3.241 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -5.682 -1.199 6.786 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -5.067 -2.781 7.322 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.928 -1.494 6.859 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -5.766 0.430 3.432 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -6.819 -0.956 3.803 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -6.174 0.050 5.122 1.00 0.00 H new ATOM 511 N HIS A 35 -2.968 -4.708 6.903 1.00 0.00 N ATOM 512 CA HIS A 35 -2.986 -5.718 7.955 1.00 0.00 C ATOM 513 C HIS A 35 -3.304 -5.088 9.308 1.00 0.00 C ATOM 514 O HIS A 35 -4.187 -5.554 10.027 1.00 0.00 O ATOM 515 CB HIS A 35 -1.639 -6.440 8.021 1.00 0.00 C ATOM 516 CG HIS A 35 -1.527 -7.585 7.061 1.00 0.00 C ATOM 517 ND1 HIS A 35 -1.614 -8.904 7.451 1.00 0.00 N ATOM 518 CD2 HIS A 35 -1.333 -7.601 5.722 1.00 0.00 C ATOM 519 CE1 HIS A 35 -1.478 -9.683 6.393 1.00 0.00 C ATOM 520 NE2 HIS A 35 -1.307 -8.917 5.330 1.00 0.00 N ATOM 0 H HIS A 35 -2.138 -4.116 6.901 1.00 0.00 H new ATOM 0 HA HIS A 35 -3.767 -6.440 7.717 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.842 -5.725 7.816 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.483 -6.809 9.035 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.220 -6.739 5.081 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -1.502 -10.763 6.396 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -1.177 -9.249 4.374 1.00 0.00 H new ATOM 529 N GLU A 36 -2.579 -4.026 9.646 1.00 0.00 N ATOM 530 CA GLU A 36 -2.784 -3.334 10.913 1.00 0.00 C ATOM 531 C GLU A 36 -2.491 -1.843 10.773 1.00 0.00 C ATOM 532 O GLU A 36 -1.528 -1.447 10.115 1.00 0.00 O ATOM 533 CB GLU A 36 -1.894 -3.940 12.001 1.00 0.00 C ATOM 534 CG GLU A 36 -2.312 -5.339 12.420 1.00 0.00 C ATOM 535 CD GLU A 36 -1.263 -6.032 13.267 1.00 0.00 C ATOM 536 OE1 GLU A 36 -1.124 -5.671 14.454 1.00 0.00 O ATOM 537 OE2 GLU A 36 -0.580 -6.937 12.742 1.00 0.00 O ATOM 0 H GLU A 36 -1.845 -3.627 9.061 1.00 0.00 H new ATOM 0 HA GLU A 36 -3.829 -3.456 11.199 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -0.865 -3.970 11.642 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -1.908 -3.289 12.875 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -3.246 -5.283 12.979 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -2.508 -5.937 11.530 1.00 0.00 H new ATOM 544 N LYS A 37 -3.328 -1.021 11.395 1.00 0.00 N ATOM 545 CA LYS A 37 -3.161 0.427 11.341 1.00 0.00 C ATOM 546 C LYS A 37 -3.327 1.046 12.725 1.00 0.00 C ATOM 547 O LYS A 37 -3.872 2.141 12.866 1.00 0.00 O ATOM 548 CB LYS A 37 -4.171 1.042 10.371 1.00 0.00 C ATOM 549 CG LYS A 37 -4.249 0.322 9.036 1.00 0.00 C ATOM 550 CD LYS A 37 -5.318 0.924 8.139 1.00 0.00 C ATOM 551 CE LYS A 37 -6.714 0.510 8.580 1.00 0.00 C ATOM 552 NZ LYS A 37 -7.770 1.308 7.898 1.00 0.00 N ATOM 0 H LYS A 37 -4.130 -1.332 11.943 1.00 0.00 H new ATOM 0 HA LYS A 37 -2.152 0.638 10.987 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -5.157 1.037 10.835 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -3.906 2.085 10.197 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -3.282 0.374 8.536 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -4.465 -0.733 9.203 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -5.238 2.011 8.155 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -5.152 0.607 7.110 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -6.864 -0.548 8.366 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -6.806 0.633 9.659 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -8.416 1.708 8.608 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -7.328 2.079 7.358 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -8.305 0.695 7.251 1.00 0.00 H new ATOM 566 N LYS A 38 -2.853 0.339 13.745 1.00 0.00 N ATOM 567 CA LYS A 38 -2.946 0.819 15.119 1.00 0.00 C ATOM 568 C LYS A 38 -2.025 2.014 15.341 1.00 0.00 C ATOM 569 O LYS A 38 -2.239 2.812 16.253 1.00 0.00 O ATOM 570 CB LYS A 38 -2.590 -0.302 16.098 1.00 0.00 C ATOM 571 CG LYS A 38 -1.132 -0.724 16.036 1.00 0.00 C ATOM 572 CD LYS A 38 -0.918 -1.842 15.030 1.00 0.00 C ATOM 573 CE LYS A 38 0.261 -2.722 15.418 1.00 0.00 C ATOM 574 NZ LYS A 38 -0.006 -3.487 16.667 1.00 0.00 N ATOM 0 H LYS A 38 -2.400 -0.570 13.646 1.00 0.00 H new ATOM 0 HA LYS A 38 -3.973 1.136 15.298 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -2.822 0.025 17.112 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -3.219 -1.168 15.890 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -0.515 0.133 15.766 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -0.805 -1.053 17.022 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -1.820 -2.450 14.962 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -0.746 -1.416 14.042 1.00 0.00 H new ATOM 0 HE2 LYS A 38 0.479 -3.416 14.606 1.00 0.00 H new ATOM 0 HE3 LYS A 38 1.147 -2.102 15.554 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 0.567 -4.355 16.672 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 0.243 -2.904 17.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -1.014 -3.737 16.712 1.00 0.00 H new ATOM 588 N GLU A 39 -1.002 2.131 14.501 1.00 0.00 N ATOM 589 CA GLU A 39 -0.049 3.230 14.606 1.00 0.00 C ATOM 590 C GLU A 39 -0.578 4.478 13.905 1.00 0.00 C ATOM 591 O GLU A 39 -1.304 4.386 12.916 1.00 0.00 O ATOM 592 CB GLU A 39 1.298 2.827 14.004 1.00 0.00 C ATOM 593 CG GLU A 39 2.485 3.533 14.639 1.00 0.00 C ATOM 594 CD GLU A 39 2.921 2.886 15.939 1.00 0.00 C ATOM 595 OE1 GLU A 39 2.041 2.461 16.716 1.00 0.00 O ATOM 596 OE2 GLU A 39 4.144 2.804 16.179 1.00 0.00 O ATOM 0 H GLU A 39 -0.812 1.479 13.740 1.00 0.00 H new ATOM 0 HA GLU A 39 0.087 3.458 15.663 1.00 0.00 H new ATOM 0 HB2 GLU A 39 1.427 1.750 14.112 1.00 0.00 H new ATOM 0 HB3 GLU A 39 1.288 3.042 12.935 1.00 0.00 H new ATOM 0 HG2 GLU A 39 3.320 3.532 13.939 1.00 0.00 H new ATOM 0 HG3 GLU A 39 2.226 4.575 14.825 1.00 0.00 H new ATOM 603 N GLU A 40 -0.210 5.644 14.427 1.00 0.00 N ATOM 604 CA GLU A 40 -0.648 6.910 13.852 1.00 0.00 C ATOM 605 C GLU A 40 0.042 7.169 12.516 1.00 0.00 C ATOM 606 O GLU A 40 1.175 7.647 12.472 1.00 0.00 O ATOM 607 CB GLU A 40 -0.361 8.062 14.818 1.00 0.00 C ATOM 608 CG GLU A 40 -0.975 9.384 14.389 1.00 0.00 C ATOM 609 CD GLU A 40 -0.761 10.485 15.410 1.00 0.00 C ATOM 610 OE1 GLU A 40 0.410 10.792 15.715 1.00 0.00 O ATOM 611 OE2 GLU A 40 -1.766 11.039 15.903 1.00 0.00 O ATOM 0 H GLU A 40 0.390 5.738 15.247 1.00 0.00 H new ATOM 0 HA GLU A 40 -1.723 6.848 13.681 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -0.739 7.799 15.806 1.00 0.00 H new ATOM 0 HB3 GLU A 40 0.718 8.186 14.912 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -0.543 9.689 13.436 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -2.044 9.248 14.226 1.00 0.00 H new ATOM 618 N GLY A 41 -0.650 6.849 11.426 1.00 0.00 N ATOM 619 CA GLY A 41 -0.089 7.053 10.104 1.00 0.00 C ATOM 620 C GLY A 41 0.638 5.827 9.587 1.00 0.00 C ATOM 621 O GLY A 41 0.338 5.331 8.502 1.00 0.00 O ATOM 0 H GLY A 41 -1.590 6.452 11.436 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -0.887 7.317 9.411 1.00 0.00 H new ATOM 0 HA3 GLY A 41 0.601 7.896 10.132 1.00 0.00 H new ATOM 625 N TRP A 42 1.598 5.339 10.365 1.00 0.00 N ATOM 626 CA TRP A 42 2.371 4.165 9.979 1.00 0.00 C ATOM 627 C TRP A 42 1.464 2.955 9.784 1.00 0.00 C ATOM 628 O TRP A 42 1.046 2.319 10.752 1.00 0.00 O ATOM 629 CB TRP A 42 3.432 3.857 11.037 1.00 0.00 C ATOM 630 CG TRP A 42 4.404 4.978 11.247 1.00 0.00 C ATOM 631 CD1 TRP A 42 4.236 6.068 12.053 1.00 0.00 C ATOM 632 CD2 TRP A 42 5.693 5.120 10.640 1.00 0.00 C ATOM 633 NE1 TRP A 42 5.344 6.879 11.984 1.00 0.00 N ATOM 634 CE2 TRP A 42 6.252 6.319 11.125 1.00 0.00 C ATOM 635 CE3 TRP A 42 6.430 4.351 9.736 1.00 0.00 C ATOM 636 CZ2 TRP A 42 7.512 6.764 10.734 1.00 0.00 C ATOM 637 CZ3 TRP A 42 7.681 4.794 9.349 1.00 0.00 C ATOM 638 CH2 TRP A 42 8.211 5.991 9.847 1.00 0.00 C ATOM 0 H TRP A 42 1.859 5.738 11.266 1.00 0.00 H new ATOM 0 HA TRP A 42 2.864 4.382 9.032 1.00 0.00 H new ATOM 0 HB2 TRP A 42 2.938 3.632 11.982 1.00 0.00 H new ATOM 0 HB3 TRP A 42 3.979 2.961 10.743 1.00 0.00 H new ATOM 0 HD1 TRP A 42 3.362 6.264 12.656 1.00 0.00 H new ATOM 0 HE1 TRP A 42 5.469 7.756 12.490 1.00 0.00 H new ATOM 0 HE3 TRP A 42 6.029 3.427 9.346 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 7.923 7.686 11.117 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 8.259 4.207 8.651 1.00 0.00 H new ATOM 0 HH2 TRP A 42 9.191 6.310 9.525 1.00 0.00 H new ATOM 649 N TRP A 43 1.163 2.643 8.529 1.00 0.00 N ATOM 650 CA TRP A 43 0.304 1.508 8.209 1.00 0.00 C ATOM 651 C TRP A 43 1.133 0.255 7.949 1.00 0.00 C ATOM 652 O TRP A 43 2.221 0.326 7.378 1.00 0.00 O ATOM 653 CB TRP A 43 -0.561 1.825 6.988 1.00 0.00 C ATOM 654 CG TRP A 43 -1.754 2.673 7.310 1.00 0.00 C ATOM 655 CD1 TRP A 43 -1.925 3.463 8.410 1.00 0.00 C ATOM 656 CD2 TRP A 43 -2.942 2.814 6.523 1.00 0.00 C ATOM 657 NE1 TRP A 43 -3.149 4.087 8.356 1.00 0.00 N ATOM 658 CE2 TRP A 43 -3.792 3.705 7.208 1.00 0.00 C ATOM 659 CE3 TRP A 43 -3.371 2.275 5.307 1.00 0.00 C ATOM 660 CZ2 TRP A 43 -5.043 4.067 6.715 1.00 0.00 C ATOM 661 CZ3 TRP A 43 -4.613 2.635 4.820 1.00 0.00 C ATOM 662 CH2 TRP A 43 -5.437 3.524 5.522 1.00 0.00 C ATOM 0 H TRP A 43 1.500 3.159 7.717 1.00 0.00 H new ATOM 0 HA TRP A 43 -0.344 1.321 9.065 1.00 0.00 H new ATOM 0 HB2 TRP A 43 0.048 2.336 6.243 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -0.899 0.891 6.538 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -1.205 3.581 9.206 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -3.518 4.730 9.057 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -2.743 1.589 4.758 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -5.680 4.752 7.255 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -4.954 2.224 3.882 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -6.402 3.786 5.114 1.00 0.00 H new ATOM 673 N PHE A 44 0.611 -0.892 8.371 1.00 0.00 N ATOM 674 CA PHE A 44 1.304 -2.162 8.183 1.00 0.00 C ATOM 675 C PHE A 44 0.515 -3.080 7.255 1.00 0.00 C ATOM 676 O PHE A 44 -0.669 -3.334 7.474 1.00 0.00 O ATOM 677 CB PHE A 44 1.525 -2.850 9.532 1.00 0.00 C ATOM 678 CG PHE A 44 2.318 -4.122 9.433 1.00 0.00 C ATOM 679 CD1 PHE A 44 3.694 -4.087 9.282 1.00 0.00 C ATOM 680 CD2 PHE A 44 1.685 -5.354 9.490 1.00 0.00 C ATOM 681 CE1 PHE A 44 4.426 -5.256 9.191 1.00 0.00 C ATOM 682 CE2 PHE A 44 2.412 -6.526 9.399 1.00 0.00 C ATOM 683 CZ PHE A 44 3.784 -6.477 9.249 1.00 0.00 C ATOM 0 H PHE A 44 -0.289 -0.968 8.845 1.00 0.00 H new ATOM 0 HA PHE A 44 2.271 -1.956 7.725 1.00 0.00 H new ATOM 0 HB2 PHE A 44 2.040 -2.161 10.202 1.00 0.00 H new ATOM 0 HB3 PHE A 44 0.557 -3.069 9.982 1.00 0.00 H new ATOM 0 HD1 PHE A 44 4.201 -3.135 9.235 1.00 0.00 H new ATOM 0 HD2 PHE A 44 0.612 -5.399 9.607 1.00 0.00 H new ATOM 0 HE1 PHE A 44 5.499 -5.214 9.075 1.00 0.00 H new ATOM 0 HE2 PHE A 44 1.907 -7.480 9.445 1.00 0.00 H new ATOM 0 HZ PHE A 44 4.354 -7.392 9.177 1.00 0.00 H new ATOM 693 N GLY A 45 1.181 -3.576 6.216 1.00 0.00 N ATOM 694 CA GLY A 45 0.526 -4.460 5.269 1.00 0.00 C ATOM 695 C GLY A 45 1.480 -4.991 4.217 1.00 0.00 C ATOM 696 O GLY A 45 2.656 -4.628 4.197 1.00 0.00 O ATOM 0 H GLY A 45 2.162 -3.382 6.013 1.00 0.00 H new ATOM 0 HA2 GLY A 45 0.080 -5.297 5.806 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -0.288 -3.925 4.780 1.00 0.00 H new ATOM 700 N SER A 46 0.973 -5.853 3.342 1.00 0.00 N ATOM 701 CA SER A 46 1.790 -6.440 2.286 1.00 0.00 C ATOM 702 C SER A 46 1.385 -5.894 0.920 1.00 0.00 C ATOM 703 O SER A 46 0.219 -5.969 0.529 1.00 0.00 O ATOM 704 CB SER A 46 1.660 -7.964 2.298 1.00 0.00 C ATOM 705 OG SER A 46 2.165 -8.528 1.100 1.00 0.00 O ATOM 0 H SER A 46 0.000 -6.161 3.343 1.00 0.00 H new ATOM 0 HA SER A 46 2.830 -6.171 2.473 1.00 0.00 H new ATOM 0 HB2 SER A 46 2.201 -8.372 3.152 1.00 0.00 H new ATOM 0 HB3 SER A 46 0.613 -8.242 2.422 1.00 0.00 H new ATOM 0 HG SER A 46 2.072 -9.503 1.133 1.00 0.00 H new ATOM 711 N LEU A 47 2.355 -5.344 0.199 1.00 0.00 N ATOM 712 CA LEU A 47 2.102 -4.784 -1.125 1.00 0.00 C ATOM 713 C LEU A 47 2.033 -5.886 -2.178 1.00 0.00 C ATOM 714 O LEU A 47 0.954 -6.244 -2.646 1.00 0.00 O ATOM 715 CB LEU A 47 3.194 -3.778 -1.493 1.00 0.00 C ATOM 716 CG LEU A 47 3.350 -3.472 -2.983 1.00 0.00 C ATOM 717 CD1 LEU A 47 1.993 -3.213 -3.619 1.00 0.00 C ATOM 718 CD2 LEU A 47 4.274 -2.280 -3.188 1.00 0.00 C ATOM 0 H LEU A 47 3.324 -5.273 0.508 1.00 0.00 H new ATOM 0 HA LEU A 47 1.140 -4.272 -1.098 1.00 0.00 H new ATOM 0 HB2 LEU A 47 2.990 -2.844 -0.970 1.00 0.00 H new ATOM 0 HB3 LEU A 47 4.146 -4.152 -1.118 1.00 0.00 H new ATOM 0 HG LEU A 47 3.796 -4.340 -3.469 1.00 0.00 H new ATOM 0 HD11 LEU A 47 2.123 -2.997 -4.679 1.00 0.00 H new ATOM 0 HD12 LEU A 47 1.363 -4.095 -3.503 1.00 0.00 H new ATOM 0 HD13 LEU A 47 1.519 -2.361 -3.131 1.00 0.00 H new ATOM 0 HD21 LEU A 47 4.374 -2.076 -4.254 1.00 0.00 H new ATOM 0 HD22 LEU A 47 3.856 -1.406 -2.689 1.00 0.00 H new ATOM 0 HD23 LEU A 47 5.255 -2.503 -2.768 1.00 0.00 H new ATOM 730 N ASN A 48 3.194 -6.420 -2.543 1.00 0.00 N ATOM 731 CA ASN A 48 3.265 -7.483 -3.540 1.00 0.00 C ATOM 732 C ASN A 48 3.855 -8.755 -2.938 1.00 0.00 C ATOM 733 O ASN A 48 4.693 -9.414 -3.552 1.00 0.00 O ATOM 734 CB ASN A 48 4.107 -7.033 -4.736 1.00 0.00 C ATOM 735 CG ASN A 48 3.273 -6.365 -5.812 1.00 0.00 C ATOM 736 OD1 ASN A 48 2.233 -6.885 -6.219 1.00 0.00 O ATOM 737 ND2 ASN A 48 3.726 -5.207 -6.278 1.00 0.00 N ATOM 0 H ASN A 48 4.097 -6.135 -2.164 1.00 0.00 H new ATOM 0 HA ASN A 48 2.251 -7.699 -3.878 1.00 0.00 H new ATOM 0 HB2 ASN A 48 4.877 -6.341 -4.395 1.00 0.00 H new ATOM 0 HB3 ASN A 48 4.620 -7.896 -5.161 1.00 0.00 H new ATOM 0 HD21 ASN A 48 3.207 -4.711 -7.003 1.00 0.00 H new ATOM 0 HD22 ASN A 48 4.593 -4.814 -5.911 1.00 0.00 H new ATOM 744 N GLY A 49 3.411 -9.093 -1.731 1.00 0.00 N ATOM 745 CA GLY A 49 3.906 -10.284 -1.066 1.00 0.00 C ATOM 746 C GLY A 49 4.926 -9.967 0.009 1.00 0.00 C ATOM 747 O GLY A 49 5.488 -10.871 0.629 1.00 0.00 O ATOM 0 H GLY A 49 2.718 -8.564 -1.202 1.00 0.00 H new ATOM 0 HA2 GLY A 49 3.069 -10.822 -0.621 1.00 0.00 H new ATOM 0 HA3 GLY A 49 4.355 -10.948 -1.804 1.00 0.00 H new ATOM 751 N LYS A 50 5.168 -8.680 0.232 1.00 0.00 N ATOM 752 CA LYS A 50 6.127 -8.244 1.239 1.00 0.00 C ATOM 753 C LYS A 50 5.470 -7.308 2.248 1.00 0.00 C ATOM 754 O LYS A 50 4.941 -6.258 1.884 1.00 0.00 O ATOM 755 CB LYS A 50 7.313 -7.542 0.574 1.00 0.00 C ATOM 756 CG LYS A 50 8.412 -8.492 0.130 1.00 0.00 C ATOM 757 CD LYS A 50 9.740 -7.772 -0.033 1.00 0.00 C ATOM 758 CE LYS A 50 10.385 -7.480 1.313 1.00 0.00 C ATOM 759 NZ LYS A 50 11.627 -6.672 1.168 1.00 0.00 N ATOM 0 H LYS A 50 4.712 -7.920 -0.272 1.00 0.00 H new ATOM 0 HA LYS A 50 6.485 -9.127 1.769 1.00 0.00 H new ATOM 0 HB2 LYS A 50 6.955 -6.984 -0.291 1.00 0.00 H new ATOM 0 HB3 LYS A 50 7.732 -6.816 1.271 1.00 0.00 H new ATOM 0 HG2 LYS A 50 8.519 -9.293 0.861 1.00 0.00 H new ATOM 0 HG3 LYS A 50 8.132 -8.958 -0.815 1.00 0.00 H new ATOM 0 HD2 LYS A 50 10.414 -8.381 -0.636 1.00 0.00 H new ATOM 0 HD3 LYS A 50 9.585 -6.838 -0.573 1.00 0.00 H new ATOM 0 HE2 LYS A 50 9.677 -6.947 1.947 1.00 0.00 H new ATOM 0 HE3 LYS A 50 10.619 -8.419 1.815 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 12.037 -6.494 2.107 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 12.313 -7.191 0.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 11.400 -5.765 0.712 1.00 0.00 H new ATOM 773 N LYS A 51 5.508 -7.694 3.519 1.00 0.00 N ATOM 774 CA LYS A 51 4.918 -6.889 4.582 1.00 0.00 C ATOM 775 C LYS A 51 5.918 -5.863 5.105 1.00 0.00 C ATOM 776 O LYS A 51 7.128 -6.087 5.072 1.00 0.00 O ATOM 777 CB LYS A 51 4.446 -7.787 5.728 1.00 0.00 C ATOM 778 CG LYS A 51 2.997 -8.224 5.601 1.00 0.00 C ATOM 779 CD LYS A 51 2.444 -8.715 6.928 1.00 0.00 C ATOM 780 CE LYS A 51 2.771 -10.183 7.159 1.00 0.00 C ATOM 781 NZ LYS A 51 2.169 -10.693 8.422 1.00 0.00 N ATOM 0 H LYS A 51 5.942 -8.560 3.838 1.00 0.00 H new ATOM 0 HA LYS A 51 4.061 -6.358 4.169 1.00 0.00 H new ATOM 0 HB2 LYS A 51 5.081 -8.672 5.770 1.00 0.00 H new ATOM 0 HB3 LYS A 51 4.575 -7.256 6.671 1.00 0.00 H new ATOM 0 HG2 LYS A 51 2.395 -7.390 5.241 1.00 0.00 H new ATOM 0 HG3 LYS A 51 2.919 -9.017 4.858 1.00 0.00 H new ATOM 0 HD2 LYS A 51 2.858 -8.117 7.740 1.00 0.00 H new ATOM 0 HD3 LYS A 51 1.363 -8.574 6.948 1.00 0.00 H new ATOM 0 HE2 LYS A 51 2.406 -10.773 6.318 1.00 0.00 H new ATOM 0 HE3 LYS A 51 3.853 -10.313 7.194 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 2.415 -11.696 8.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 2.537 -10.147 9.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 1.135 -10.593 8.379 1.00 0.00 H new ATOM 795 N GLY A 52 5.405 -4.736 5.589 1.00 0.00 N ATOM 796 CA GLY A 52 6.267 -3.693 6.114 1.00 0.00 C ATOM 797 C GLY A 52 5.485 -2.520 6.672 1.00 0.00 C ATOM 798 O GLY A 52 4.254 -2.507 6.626 1.00 0.00 O ATOM 0 H GLY A 52 4.407 -4.527 5.627 1.00 0.00 H new ATOM 0 HA2 GLY A 52 6.900 -4.109 6.898 1.00 0.00 H new ATOM 0 HA3 GLY A 52 6.929 -3.341 5.323 1.00 0.00 H new ATOM 802 N HIS A 53 6.199 -1.532 7.201 1.00 0.00 N ATOM 803 CA HIS A 53 5.564 -0.350 7.772 1.00 0.00 C ATOM 804 C HIS A 53 5.638 0.827 6.804 1.00 0.00 C ATOM 805 O HIS A 53 6.658 1.512 6.720 1.00 0.00 O ATOM 806 CB HIS A 53 6.229 0.023 9.097 1.00 0.00 C ATOM 807 CG HIS A 53 5.900 -0.917 10.217 1.00 0.00 C ATOM 808 ND1 HIS A 53 6.781 -1.870 10.682 1.00 0.00 N ATOM 809 CD2 HIS A 53 4.780 -1.044 10.966 1.00 0.00 C ATOM 810 CE1 HIS A 53 6.216 -2.544 11.668 1.00 0.00 C ATOM 811 NE2 HIS A 53 5.002 -2.062 11.860 1.00 0.00 N ATOM 0 H HIS A 53 7.218 -1.526 7.246 1.00 0.00 H new ATOM 0 HA HIS A 53 4.515 -0.584 7.954 1.00 0.00 H new ATOM 0 HB2 HIS A 53 7.310 0.046 8.958 1.00 0.00 H new ATOM 0 HB3 HIS A 53 5.922 1.031 9.377 1.00 0.00 H new ATOM 0 HD2 HIS A 53 3.879 -0.454 10.877 1.00 0.00 H new ATOM 0 HE1 HIS A 53 6.670 -3.352 12.223 1.00 0.00 H new ATOM 0 HE2 HIS A 53 4.337 -2.392 12.559 1.00 0.00 H new ATOM 820 N PHE A 54 4.551 1.056 6.074 1.00 0.00 N ATOM 821 CA PHE A 54 4.494 2.149 5.110 1.00 0.00 C ATOM 822 C PHE A 54 3.602 3.277 5.620 1.00 0.00 C ATOM 823 O PHE A 54 2.697 3.070 6.428 1.00 0.00 O ATOM 824 CB PHE A 54 3.973 1.642 3.763 1.00 0.00 C ATOM 825 CG PHE A 54 2.685 0.878 3.867 1.00 0.00 C ATOM 826 CD1 PHE A 54 1.471 1.543 3.916 1.00 0.00 C ATOM 827 CD2 PHE A 54 2.688 -0.507 3.917 1.00 0.00 C ATOM 828 CE1 PHE A 54 0.283 0.843 4.011 1.00 0.00 C ATOM 829 CE2 PHE A 54 1.503 -1.213 4.012 1.00 0.00 C ATOM 830 CZ PHE A 54 0.300 -0.537 4.060 1.00 0.00 C ATOM 0 H PHE A 54 3.698 0.500 6.132 1.00 0.00 H new ATOM 0 HA PHE A 54 5.504 2.538 4.979 1.00 0.00 H new ATOM 0 HB2 PHE A 54 3.829 2.491 3.095 1.00 0.00 H new ATOM 0 HB3 PHE A 54 4.729 1.003 3.307 1.00 0.00 H new ATOM 0 HD1 PHE A 54 1.452 2.622 3.880 1.00 0.00 H new ATOM 0 HD2 PHE A 54 3.626 -1.041 3.881 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -0.657 1.374 4.047 1.00 0.00 H new ATOM 0 HE2 PHE A 54 1.518 -2.292 4.049 1.00 0.00 H new ATOM 0 HZ PHE A 54 -0.626 -1.087 4.136 1.00 0.00 H new ATOM 840 N PRO A 55 3.864 4.501 5.138 1.00 0.00 N ATOM 841 CA PRO A 55 3.098 5.687 5.531 1.00 0.00 C ATOM 842 C PRO A 55 1.676 5.667 4.980 1.00 0.00 C ATOM 843 O PRO A 55 1.441 5.222 3.857 1.00 0.00 O ATOM 844 CB PRO A 55 3.893 6.843 4.917 1.00 0.00 C ATOM 845 CG PRO A 55 4.616 6.235 3.765 1.00 0.00 C ATOM 846 CD PRO A 55 4.928 4.821 4.171 1.00 0.00 C ATOM 0 HA PRO A 55 2.983 5.758 6.613 1.00 0.00 H new ATOM 0 HB2 PRO A 55 3.234 7.648 4.591 1.00 0.00 H new ATOM 0 HB3 PRO A 55 4.588 7.273 5.638 1.00 0.00 H new ATOM 0 HG2 PRO A 55 4.002 6.256 2.864 1.00 0.00 H new ATOM 0 HG3 PRO A 55 5.529 6.787 3.542 1.00 0.00 H new ATOM 0 HD2 PRO A 55 4.911 4.145 3.316 1.00 0.00 H new ATOM 0 HD3 PRO A 55 5.917 4.741 4.621 1.00 0.00 H new ATOM 854 N ALA A 56 0.730 6.153 5.778 1.00 0.00 N ATOM 855 CA ALA A 56 -0.668 6.193 5.368 1.00 0.00 C ATOM 856 C ALA A 56 -0.901 7.270 4.314 1.00 0.00 C ATOM 857 O ALA A 56 -1.338 6.979 3.201 1.00 0.00 O ATOM 858 CB ALA A 56 -1.565 6.430 6.575 1.00 0.00 C ATOM 0 H ALA A 56 0.907 6.524 6.711 1.00 0.00 H new ATOM 0 HA ALA A 56 -0.919 5.229 4.926 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -2.606 6.458 6.255 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -1.428 5.623 7.294 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -1.304 7.380 7.042 1.00 0.00 H new ATOM 864 N ALA A 57 -0.608 8.516 4.673 1.00 0.00 N ATOM 865 CA ALA A 57 -0.784 9.636 3.757 1.00 0.00 C ATOM 866 C ALA A 57 -0.443 9.235 2.326 1.00 0.00 C ATOM 867 O ALA A 57 -1.065 9.707 1.374 1.00 0.00 O ATOM 868 CB ALA A 57 0.072 10.815 4.195 1.00 0.00 C ATOM 0 H ALA A 57 -0.248 8.775 5.592 1.00 0.00 H new ATOM 0 HA ALA A 57 -1.833 9.932 3.783 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -0.069 11.644 3.502 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -0.222 11.126 5.198 1.00 0.00 H new ATOM 0 HB3 ALA A 57 1.122 10.521 4.200 1.00 0.00 H new ATOM 874 N TYR A 58 0.548 8.362 2.182 1.00 0.00 N ATOM 875 CA TYR A 58 0.973 7.899 0.867 1.00 0.00 C ATOM 876 C TYR A 58 -0.127 7.084 0.193 1.00 0.00 C ATOM 877 O TYR A 58 -0.413 7.264 -0.990 1.00 0.00 O ATOM 878 CB TYR A 58 2.246 7.059 0.985 1.00 0.00 C ATOM 879 CG TYR A 58 3.514 7.882 1.020 1.00 0.00 C ATOM 880 CD1 TYR A 58 3.770 8.754 2.071 1.00 0.00 C ATOM 881 CD2 TYR A 58 4.454 7.789 0.002 1.00 0.00 C ATOM 882 CE1 TYR A 58 4.927 9.508 2.107 1.00 0.00 C ATOM 883 CE2 TYR A 58 5.614 8.538 0.030 1.00 0.00 C ATOM 884 CZ TYR A 58 5.846 9.397 1.085 1.00 0.00 C ATOM 885 OH TYR A 58 7.000 10.146 1.116 1.00 0.00 O ATOM 0 H TYR A 58 1.072 7.961 2.960 1.00 0.00 H new ATOM 0 HA TYR A 58 1.179 8.775 0.252 1.00 0.00 H new ATOM 0 HB2 TYR A 58 2.190 6.455 1.891 1.00 0.00 H new ATOM 0 HB3 TYR A 58 2.295 6.368 0.143 1.00 0.00 H new ATOM 0 HD1 TYR A 58 3.052 8.844 2.873 1.00 0.00 H new ATOM 0 HD2 TYR A 58 4.275 7.119 -0.826 1.00 0.00 H new ATOM 0 HE1 TYR A 58 5.111 10.181 2.931 1.00 0.00 H new ATOM 0 HE2 TYR A 58 6.335 8.452 -0.769 1.00 0.00 H new ATOM 0 HH TYR A 58 7.540 9.948 0.322 1.00 0.00 H new ATOM 895 N VAL A 59 -0.741 6.186 0.958 1.00 0.00 N ATOM 896 CA VAL A 59 -1.811 5.344 0.438 1.00 0.00 C ATOM 897 C VAL A 59 -3.176 5.843 0.897 1.00 0.00 C ATOM 898 O VAL A 59 -3.274 6.648 1.823 1.00 0.00 O ATOM 899 CB VAL A 59 -1.637 3.879 0.880 1.00 0.00 C ATOM 900 CG1 VAL A 59 -0.228 3.394 0.579 1.00 0.00 C ATOM 901 CG2 VAL A 59 -1.958 3.728 2.360 1.00 0.00 C ATOM 0 H VAL A 59 -0.515 6.024 1.939 1.00 0.00 H new ATOM 0 HA VAL A 59 -1.755 5.397 -0.649 1.00 0.00 H new ATOM 0 HB VAL A 59 -2.335 3.262 0.315 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -0.124 2.357 0.898 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -0.040 3.464 -0.492 1.00 0.00 H new ATOM 0 HG13 VAL A 59 0.492 4.012 1.115 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -1.830 2.687 2.656 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -1.286 4.356 2.944 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -2.989 4.033 2.542 1.00 0.00 H new ATOM 911 N GLU A 60 -4.228 5.360 0.243 1.00 0.00 N ATOM 912 CA GLU A 60 -5.589 5.758 0.585 1.00 0.00 C ATOM 913 C GLU A 60 -6.522 4.551 0.599 1.00 0.00 C ATOM 914 O GLU A 60 -6.646 3.839 -0.396 1.00 0.00 O ATOM 915 CB GLU A 60 -6.103 6.802 -0.408 1.00 0.00 C ATOM 916 CG GLU A 60 -7.557 7.186 -0.190 1.00 0.00 C ATOM 917 CD GLU A 60 -7.715 8.352 0.766 1.00 0.00 C ATOM 918 OE1 GLU A 60 -6.888 8.475 1.693 1.00 0.00 O ATOM 919 OE2 GLU A 60 -8.666 9.142 0.587 1.00 0.00 O ATOM 0 H GLU A 60 -4.164 4.693 -0.526 1.00 0.00 H new ATOM 0 HA GLU A 60 -5.572 6.194 1.584 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -5.485 7.697 -0.334 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -5.986 6.416 -1.421 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -8.009 7.443 -1.148 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -8.102 6.326 0.199 1.00 0.00 H new ATOM 926 N GLU A 61 -7.175 4.329 1.736 1.00 0.00 N ATOM 927 CA GLU A 61 -8.095 3.207 1.880 1.00 0.00 C ATOM 928 C GLU A 61 -9.149 3.223 0.776 1.00 0.00 C ATOM 929 O GLU A 61 -9.692 4.274 0.436 1.00 0.00 O ATOM 930 CB GLU A 61 -8.775 3.249 3.250 1.00 0.00 C ATOM 931 CG GLU A 61 -9.158 1.879 3.782 1.00 0.00 C ATOM 932 CD GLU A 61 -10.197 1.950 4.885 1.00 0.00 C ATOM 933 OE1 GLU A 61 -11.067 2.843 4.824 1.00 0.00 O ATOM 934 OE2 GLU A 61 -10.139 1.111 5.808 1.00 0.00 O ATOM 0 H GLU A 61 -7.084 4.910 2.569 1.00 0.00 H new ATOM 0 HA GLU A 61 -7.520 2.285 1.796 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -8.107 3.732 3.963 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -9.671 3.867 3.183 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -9.543 1.271 2.964 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -8.267 1.378 4.160 1.00 0.00 H new ATOM 941 N LEU A 62 -9.433 2.050 0.221 1.00 0.00 N ATOM 942 CA LEU A 62 -10.421 1.927 -0.845 1.00 0.00 C ATOM 943 C LEU A 62 -11.496 0.909 -0.476 1.00 0.00 C ATOM 944 O LEU A 62 -11.260 -0.033 0.280 1.00 0.00 O ATOM 945 CB LEU A 62 -9.742 1.518 -2.153 1.00 0.00 C ATOM 946 CG LEU A 62 -8.651 2.459 -2.665 1.00 0.00 C ATOM 947 CD1 LEU A 62 -7.881 1.812 -3.806 1.00 0.00 C ATOM 948 CD2 LEU A 62 -9.254 3.783 -3.110 1.00 0.00 C ATOM 0 H LEU A 62 -8.993 1.170 0.492 1.00 0.00 H new ATOM 0 HA LEU A 62 -10.897 2.898 -0.979 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -9.306 0.528 -2.019 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -10.507 1.428 -2.924 1.00 0.00 H new ATOM 0 HG LEU A 62 -7.955 2.656 -1.849 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -7.109 2.496 -4.158 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -7.417 0.890 -3.455 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -8.565 1.585 -4.624 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -8.463 4.440 -3.471 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -9.972 3.605 -3.911 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -9.760 4.254 -2.267 1.00 0.00 H new ATOM 960 N PRO A 63 -12.705 1.100 -1.024 1.00 0.00 N ATOM 961 CA PRO A 63 -13.840 0.207 -0.770 1.00 0.00 C ATOM 962 C PRO A 63 -13.655 -1.162 -1.415 1.00 0.00 C ATOM 963 O PRO A 63 -13.926 -2.192 -0.797 1.00 0.00 O ATOM 964 CB PRO A 63 -15.021 0.944 -1.407 1.00 0.00 C ATOM 965 CG PRO A 63 -14.409 1.801 -2.460 1.00 0.00 C ATOM 966 CD PRO A 63 -13.058 2.202 -1.935 1.00 0.00 C ATOM 0 HA PRO A 63 -13.970 0.005 0.293 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -15.740 0.245 -1.834 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -15.557 1.543 -0.671 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -14.317 1.258 -3.400 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -15.027 2.677 -2.658 1.00 0.00 H new ATOM 0 HD2 PRO A 63 -12.330 2.308 -2.739 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -13.097 3.158 -1.413 1.00 0.00 H new