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 -31:sc= 0.00091 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 28:sc= 0.249 USER MOD Single : A 17 GLN : amide:sc= -0.0228 X(o=-0.023,f=0) USER MOD Single : A 20 GLN : amide:sc= -0.0664 K(o=-0.066,f=-1.1) USER MOD Single : A 25 ASN : amide:sc= -1.95 K(o=-2,f=-5.5!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 HIS : no HD1:sc= -3.27! C(o=-3.3!,f=-2.6!) USER MOD Single : A 37 LYS NZ :NH3+ 143:sc= -0.342 (180deg=-1.93!) USER MOD Single : A 38 LYS NZ :NH3+ 130:sc= -0.296 (180deg=-1.08) USER MOD Single : A 46 SER OG : rot 180:sc= -0.785 USER MOD Single : A 48 ASN : amide:sc= -0.196 X(o=-0.2,f=-0.0029) 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= -1.38 K(o=-1.4,f=-0.47) USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -8.023 -8.356 5.190 1.00 0.00 N ATOM 60 CA GLY A 7 -7.648 -7.024 5.626 1.00 0.00 C ATOM 61 C GLY A 7 -8.106 -5.948 4.661 1.00 0.00 C ATOM 62 O GLY A 7 -8.426 -6.235 3.508 1.00 0.00 O ATOM 0 HA2 GLY A 7 -8.077 -6.833 6.609 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.565 -6.972 5.736 1.00 0.00 H new ATOM 66 N ARG A 8 -8.139 -4.706 5.134 1.00 0.00 N ATOM 67 CA ARG A 8 -8.564 -3.584 4.306 1.00 0.00 C ATOM 68 C ARG A 8 -7.592 -3.363 3.150 1.00 0.00 C ATOM 69 O ARG A 8 -6.458 -3.844 3.178 1.00 0.00 O ATOM 70 CB ARG A 8 -8.668 -2.312 5.149 1.00 0.00 C ATOM 71 CG ARG A 8 -9.654 -2.424 6.300 1.00 0.00 C ATOM 72 CD ARG A 8 -11.090 -2.472 5.801 1.00 0.00 C ATOM 73 NE ARG A 8 -11.998 -3.033 6.799 1.00 0.00 N ATOM 74 CZ ARG A 8 -13.277 -3.300 6.561 1.00 0.00 C ATOM 75 NH1 ARG A 8 -13.797 -3.058 5.365 1.00 0.00 N ATOM 76 NH2 ARG A 8 -14.039 -3.809 7.520 1.00 0.00 N ATOM 0 H ARG A 8 -7.876 -4.452 6.086 1.00 0.00 H new ATOM 0 HA ARG A 8 -9.545 -3.820 3.893 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -7.683 -2.069 5.548 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -8.965 -1.483 4.506 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -9.439 -3.322 6.879 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -9.529 -1.574 6.971 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -11.417 -1.466 5.539 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -11.138 -3.070 4.891 1.00 0.00 H new ATOM 0 HE ARG A 8 -11.629 -3.230 7.729 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -13.214 -2.666 4.625 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -14.780 -3.264 5.185 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -13.643 -3.996 8.441 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -15.021 -4.014 7.336 1.00 0.00 H new ATOM 90 N LEU A 9 -8.044 -2.634 2.136 1.00 0.00 N ATOM 91 CA LEU A 9 -7.215 -2.349 0.970 1.00 0.00 C ATOM 92 C LEU A 9 -6.952 -0.852 0.841 1.00 0.00 C ATOM 93 O LEU A 9 -7.592 -0.039 1.510 1.00 0.00 O ATOM 94 CB LEU A 9 -7.890 -2.871 -0.300 1.00 0.00 C ATOM 95 CG LEU A 9 -7.872 -4.387 -0.495 1.00 0.00 C ATOM 96 CD1 LEU A 9 -6.473 -4.863 -0.853 1.00 0.00 C ATOM 97 CD2 LEU A 9 -8.372 -5.092 0.758 1.00 0.00 C ATOM 0 H LEU A 9 -8.980 -2.230 2.097 1.00 0.00 H new ATOM 0 HA LEU A 9 -6.260 -2.857 1.102 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -8.928 -2.537 -0.299 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.407 -2.408 -1.161 1.00 0.00 H new ATOM 0 HG LEU A 9 -8.540 -4.635 -1.319 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -6.480 -5.945 -0.988 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.151 -4.384 -1.778 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.783 -4.602 -0.050 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -8.352 -6.170 0.601 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -7.729 -4.836 1.600 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -9.393 -4.775 0.971 1.00 0.00 H new ATOM 109 N CYS A 10 -6.010 -0.494 -0.024 1.00 0.00 N ATOM 110 CA CYS A 10 -5.663 0.906 -0.241 1.00 0.00 C ATOM 111 C CYS A 10 -4.802 1.065 -1.490 1.00 0.00 C ATOM 112 O CYS A 10 -4.202 0.103 -1.970 1.00 0.00 O ATOM 113 CB CYS A 10 -4.926 1.466 0.976 1.00 0.00 C ATOM 114 SG CYS A 10 -3.398 0.587 1.382 1.00 0.00 S ATOM 0 H CYS A 10 -5.473 -1.154 -0.587 1.00 0.00 H new ATOM 0 HA CYS A 10 -6.587 1.465 -0.385 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.692 2.515 0.795 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.592 1.432 1.838 1.00 0.00 H new ATOM 0 HG CYS A 10 -3.512 -0.662 1.041 1.00 0.00 H new ATOM 120 N LYS A 11 -4.748 2.285 -2.014 1.00 0.00 N ATOM 121 CA LYS A 11 -3.962 2.572 -3.207 1.00 0.00 C ATOM 122 C LYS A 11 -2.859 3.581 -2.903 1.00 0.00 C ATOM 123 O LYS A 11 -3.095 4.591 -2.242 1.00 0.00 O ATOM 124 CB LYS A 11 -4.864 3.107 -4.322 1.00 0.00 C ATOM 125 CG LYS A 11 -4.100 3.608 -5.535 1.00 0.00 C ATOM 126 CD LYS A 11 -5.034 3.915 -6.694 1.00 0.00 C ATOM 127 CE LYS A 11 -5.867 5.159 -6.425 1.00 0.00 C ATOM 128 NZ LYS A 11 -6.285 5.830 -7.687 1.00 0.00 N ATOM 0 H LYS A 11 -5.240 3.092 -1.630 1.00 0.00 H new ATOM 0 HA LYS A 11 -3.499 1.642 -3.538 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.548 2.318 -4.634 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.474 3.919 -3.926 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -3.541 4.505 -5.269 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.371 2.858 -5.842 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.451 4.056 -7.604 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.694 3.064 -6.866 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.751 4.886 -5.849 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.292 5.857 -5.816 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.851 6.673 -7.461 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.442 6.113 -8.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.855 5.173 -8.257 1.00 0.00 H new ATOM 142 N ALA A 12 -1.655 3.301 -3.391 1.00 0.00 N ATOM 143 CA ALA A 12 -0.518 4.186 -3.174 1.00 0.00 C ATOM 144 C ALA A 12 -0.597 5.413 -4.076 1.00 0.00 C ATOM 145 O ALA A 12 -0.271 5.346 -5.262 1.00 0.00 O ATOM 146 CB ALA A 12 0.786 3.438 -3.411 1.00 0.00 C ATOM 0 H ALA A 12 -1.442 2.468 -3.939 1.00 0.00 H new ATOM 0 HA ALA A 12 -0.547 4.526 -2.139 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.627 4.111 -3.245 1.00 0.00 H new ATOM 0 HB2 ALA A 12 0.853 2.597 -2.721 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.813 3.069 -4.436 1.00 0.00 H new ATOM 152 N LEU A 13 -1.032 6.532 -3.508 1.00 0.00 N ATOM 153 CA LEU A 13 -1.155 7.775 -4.261 1.00 0.00 C ATOM 154 C LEU A 13 0.214 8.282 -4.703 1.00 0.00 C ATOM 155 O LEU A 13 0.342 8.929 -5.742 1.00 0.00 O ATOM 156 CB LEU A 13 -1.858 8.839 -3.416 1.00 0.00 C ATOM 157 CG LEU A 13 -3.171 8.415 -2.759 1.00 0.00 C ATOM 158 CD1 LEU A 13 -3.665 9.493 -1.807 1.00 0.00 C ATOM 159 CD2 LEU A 13 -4.223 8.112 -3.816 1.00 0.00 C ATOM 0 H LEU A 13 -1.306 6.604 -2.528 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.752 7.574 -5.151 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -1.172 9.164 -2.634 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.054 9.705 -4.048 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.990 7.507 -2.184 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -4.601 9.173 -1.349 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.920 9.661 -1.030 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -3.829 10.418 -2.359 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.151 7.812 -3.330 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.401 9.003 -4.418 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.872 7.304 -4.458 1.00 0.00 H new ATOM 171 N TYR A 14 1.235 7.982 -3.907 1.00 0.00 N ATOM 172 CA TYR A 14 2.595 8.408 -4.215 1.00 0.00 C ATOM 173 C TYR A 14 3.585 7.269 -3.992 1.00 0.00 C ATOM 174 O TYR A 14 3.412 6.448 -3.091 1.00 0.00 O ATOM 175 CB TYR A 14 2.982 9.612 -3.355 1.00 0.00 C ATOM 176 CG TYR A 14 1.857 10.603 -3.161 1.00 0.00 C ATOM 177 CD1 TYR A 14 0.825 10.346 -2.267 1.00 0.00 C ATOM 178 CD2 TYR A 14 1.828 11.798 -3.869 1.00 0.00 C ATOM 179 CE1 TYR A 14 -0.205 11.249 -2.087 1.00 0.00 C ATOM 180 CE2 TYR A 14 0.803 12.708 -3.694 1.00 0.00 C ATOM 181 CZ TYR A 14 -0.211 12.428 -2.802 1.00 0.00 C ATOM 182 OH TYR A 14 -1.235 13.331 -2.624 1.00 0.00 O ATOM 0 H TYR A 14 1.146 7.446 -3.044 1.00 0.00 H new ATOM 0 HA TYR A 14 2.630 8.695 -5.266 1.00 0.00 H new ATOM 0 HB2 TYR A 14 3.316 9.259 -2.379 1.00 0.00 H new ATOM 0 HB3 TYR A 14 3.828 10.121 -3.817 1.00 0.00 H new ATOM 0 HD1 TYR A 14 0.828 9.425 -1.703 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.621 12.020 -4.568 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -1.001 11.033 -1.390 1.00 0.00 H new ATOM 0 HE2 TYR A 14 0.796 13.633 -4.252 1.00 0.00 H new ATOM 0 HH TYR A 14 -1.089 14.109 -3.201 1.00 0.00 H new ATOM 192 N SER A 15 4.625 7.228 -4.818 1.00 0.00 N ATOM 193 CA SER A 15 5.644 6.189 -4.714 1.00 0.00 C ATOM 194 C SER A 15 6.552 6.437 -3.513 1.00 0.00 C ATOM 195 O SER A 15 7.152 7.504 -3.384 1.00 0.00 O ATOM 196 CB SER A 15 6.478 6.133 -5.996 1.00 0.00 C ATOM 197 OG SER A 15 7.094 7.381 -6.258 1.00 0.00 O ATOM 0 H SER A 15 4.785 7.902 -5.567 1.00 0.00 H new ATOM 0 HA SER A 15 5.140 5.233 -4.575 1.00 0.00 H new ATOM 0 HB2 SER A 15 7.241 5.360 -5.904 1.00 0.00 H new ATOM 0 HB3 SER A 15 5.841 5.855 -6.836 1.00 0.00 H new ATOM 0 HG SER A 15 7.237 7.859 -5.414 1.00 0.00 H new ATOM 203 N PHE A 16 6.647 5.442 -2.637 1.00 0.00 N ATOM 204 CA PHE A 16 7.481 5.551 -1.445 1.00 0.00 C ATOM 205 C PHE A 16 8.714 4.661 -1.561 1.00 0.00 C ATOM 206 O PHE A 16 8.815 3.838 -2.471 1.00 0.00 O ATOM 207 CB PHE A 16 6.678 5.170 -0.199 1.00 0.00 C ATOM 208 CG PHE A 16 7.417 5.411 1.086 1.00 0.00 C ATOM 209 CD1 PHE A 16 7.996 6.643 1.347 1.00 0.00 C ATOM 210 CD2 PHE A 16 7.532 4.407 2.033 1.00 0.00 C ATOM 211 CE1 PHE A 16 8.676 6.868 2.529 1.00 0.00 C ATOM 212 CE2 PHE A 16 8.210 4.627 3.217 1.00 0.00 C ATOM 213 CZ PHE A 16 8.784 5.858 3.465 1.00 0.00 C ATOM 0 H PHE A 16 6.157 4.552 -2.730 1.00 0.00 H new ATOM 0 HA PHE A 16 7.810 6.586 -1.355 1.00 0.00 H new ATOM 0 HB2 PHE A 16 5.749 5.740 -0.187 1.00 0.00 H new ATOM 0 HB3 PHE A 16 6.405 4.116 -0.260 1.00 0.00 H new ATOM 0 HD1 PHE A 16 7.915 7.436 0.618 1.00 0.00 H new ATOM 0 HD2 PHE A 16 7.087 3.441 1.844 1.00 0.00 H new ATOM 0 HE1 PHE A 16 9.122 7.833 2.721 1.00 0.00 H new ATOM 0 HE2 PHE A 16 8.291 3.836 3.948 1.00 0.00 H new ATOM 0 HZ PHE A 16 9.316 6.031 4.389 1.00 0.00 H new ATOM 223 N GLN A 17 9.650 4.832 -0.633 1.00 0.00 N ATOM 224 CA GLN A 17 10.878 4.046 -0.632 1.00 0.00 C ATOM 225 C GLN A 17 11.200 3.542 0.771 1.00 0.00 C ATOM 226 O GLN A 17 11.415 4.332 1.690 1.00 0.00 O ATOM 227 CB GLN A 17 12.043 4.879 -1.168 1.00 0.00 C ATOM 228 CG GLN A 17 13.391 4.187 -1.049 1.00 0.00 C ATOM 229 CD GLN A 17 14.553 5.160 -1.097 1.00 0.00 C ATOM 230 OE1 GLN A 17 15.329 5.171 -2.053 1.00 0.00 O ATOM 231 NE2 GLN A 17 14.678 5.984 -0.064 1.00 0.00 N ATOM 0 H GLN A 17 9.581 5.508 0.128 1.00 0.00 H new ATOM 0 HA GLN A 17 10.728 3.184 -1.283 1.00 0.00 H new ATOM 0 HB2 GLN A 17 11.857 5.117 -2.215 1.00 0.00 H new ATOM 0 HB3 GLN A 17 12.081 5.825 -0.628 1.00 0.00 H new ATOM 0 HG2 GLN A 17 13.427 3.629 -0.113 1.00 0.00 H new ATOM 0 HG3 GLN A 17 13.496 3.462 -1.856 1.00 0.00 H new ATOM 0 HE21 GLN A 17 14.012 5.940 0.707 1.00 0.00 H new ATOM 0 HE22 GLN A 17 15.440 6.661 -0.041 1.00 0.00 H new ATOM 240 N ALA A 18 11.232 2.223 0.928 1.00 0.00 N ATOM 241 CA ALA A 18 11.530 1.614 2.218 1.00 0.00 C ATOM 242 C ALA A 18 13.006 1.769 2.570 1.00 0.00 C ATOM 243 O ALA A 18 13.867 1.127 1.970 1.00 0.00 O ATOM 244 CB ALA A 18 11.138 0.144 2.211 1.00 0.00 C ATOM 0 H ALA A 18 11.055 1.555 0.177 1.00 0.00 H new ATOM 0 HA ALA A 18 10.946 2.130 2.980 1.00 0.00 H new ATOM 0 HB1 ALA A 18 11.366 -0.298 3.181 1.00 0.00 H new ATOM 0 HB2 ALA A 18 10.070 0.053 2.013 1.00 0.00 H new ATOM 0 HB3 ALA A 18 11.697 -0.378 1.434 1.00 0.00 H new ATOM 250 N ARG A 19 13.289 2.625 3.547 1.00 0.00 N ATOM 251 CA ARG A 19 14.661 2.865 3.977 1.00 0.00 C ATOM 252 C ARG A 19 15.267 1.606 4.592 1.00 0.00 C ATOM 253 O ARG A 19 16.441 1.306 4.383 1.00 0.00 O ATOM 254 CB ARG A 19 14.708 4.012 4.988 1.00 0.00 C ATOM 255 CG ARG A 19 16.089 4.249 5.578 1.00 0.00 C ATOM 256 CD ARG A 19 16.980 5.020 4.617 1.00 0.00 C ATOM 257 NE ARG A 19 18.087 5.678 5.306 1.00 0.00 N ATOM 258 CZ ARG A 19 17.959 6.815 5.982 1.00 0.00 C ATOM 259 NH1 ARG A 19 16.780 7.416 6.058 1.00 0.00 N ATOM 260 NH2 ARG A 19 19.013 7.353 6.582 1.00 0.00 N ATOM 0 H ARG A 19 12.587 3.163 4.055 1.00 0.00 H new ATOM 0 HA ARG A 19 15.247 3.138 3.100 1.00 0.00 H new ATOM 0 HB2 ARG A 19 14.368 4.927 4.503 1.00 0.00 H new ATOM 0 HB3 ARG A 19 14.008 3.801 5.797 1.00 0.00 H new ATOM 0 HG2 ARG A 19 15.997 4.802 6.513 1.00 0.00 H new ATOM 0 HG3 ARG A 19 16.553 3.292 5.818 1.00 0.00 H new ATOM 0 HD2 ARG A 19 17.375 4.339 3.864 1.00 0.00 H new ATOM 0 HD3 ARG A 19 16.385 5.767 4.091 1.00 0.00 H new ATOM 0 HE ARG A 19 19.008 5.241 5.266 1.00 0.00 H new ATOM 0 HH11 ARG A 19 15.968 7.006 5.597 1.00 0.00 H new ATOM 0 HH12 ARG A 19 16.685 8.289 6.578 1.00 0.00 H new ATOM 0 HH21 ARG A 19 19.922 6.894 6.525 1.00 0.00 H new ATOM 0 HH22 ARG A 19 18.914 8.226 7.101 1.00 0.00 H new ATOM 274 N GLN A 20 14.456 0.876 5.351 1.00 0.00 N ATOM 275 CA GLN A 20 14.912 -0.349 5.997 1.00 0.00 C ATOM 276 C GLN A 20 13.957 -1.504 5.711 1.00 0.00 C ATOM 277 O GLN A 20 12.806 -1.290 5.331 1.00 0.00 O ATOM 278 CB GLN A 20 15.039 -0.138 7.506 1.00 0.00 C ATOM 279 CG GLN A 20 16.082 0.899 7.891 1.00 0.00 C ATOM 280 CD GLN A 20 17.494 0.452 7.569 1.00 0.00 C ATOM 281 OE1 GLN A 20 17.775 -0.744 7.480 1.00 0.00 O ATOM 282 NE2 GLN A 20 18.394 1.413 7.394 1.00 0.00 N ATOM 0 H GLN A 20 13.480 1.111 5.534 1.00 0.00 H new ATOM 0 HA GLN A 20 15.891 -0.602 5.589 1.00 0.00 H new ATOM 0 HB2 GLN A 20 14.071 0.167 7.904 1.00 0.00 H new ATOM 0 HB3 GLN A 20 15.292 -1.088 7.977 1.00 0.00 H new ATOM 0 HG2 GLN A 20 15.872 1.832 7.368 1.00 0.00 H new ATOM 0 HG3 GLN A 20 16.005 1.108 8.958 1.00 0.00 H new ATOM 0 HE21 GLN A 20 18.118 2.391 7.477 1.00 0.00 H new ATOM 0 HE22 GLN A 20 19.361 1.173 7.177 1.00 0.00 H new ATOM 291 N ASP A 21 14.443 -2.726 5.895 1.00 0.00 N ATOM 292 CA ASP A 21 13.633 -3.915 5.657 1.00 0.00 C ATOM 293 C ASP A 21 12.257 -3.772 6.300 1.00 0.00 C ATOM 294 O ASP A 21 11.238 -4.085 5.685 1.00 0.00 O ATOM 295 CB ASP A 21 14.338 -5.157 6.204 1.00 0.00 C ATOM 296 CG ASP A 21 13.975 -5.441 7.648 1.00 0.00 C ATOM 297 OD1 ASP A 21 14.415 -4.676 8.532 1.00 0.00 O ATOM 298 OD2 ASP A 21 13.251 -6.428 7.895 1.00 0.00 O ATOM 0 H ASP A 21 15.394 -2.920 6.208 1.00 0.00 H new ATOM 0 HA ASP A 21 13.502 -4.026 4.581 1.00 0.00 H new ATOM 0 HB2 ASP A 21 14.076 -6.019 5.591 1.00 0.00 H new ATOM 0 HB3 ASP A 21 15.417 -5.024 6.123 1.00 0.00 H new ATOM 303 N ASP A 22 12.236 -3.298 7.541 1.00 0.00 N ATOM 304 CA ASP A 22 10.985 -3.114 8.268 1.00 0.00 C ATOM 305 C ASP A 22 9.982 -2.325 7.432 1.00 0.00 C ATOM 306 O ASP A 22 8.809 -2.688 7.349 1.00 0.00 O ATOM 307 CB ASP A 22 11.242 -2.394 9.593 1.00 0.00 C ATOM 308 CG ASP A 22 12.357 -3.036 10.394 1.00 0.00 C ATOM 309 OD1 ASP A 22 12.570 -4.257 10.242 1.00 0.00 O ATOM 310 OD2 ASP A 22 13.017 -2.318 11.175 1.00 0.00 O ATOM 0 H ASP A 22 13.071 -3.034 8.064 1.00 0.00 H new ATOM 0 HA ASP A 22 10.564 -4.098 8.474 1.00 0.00 H new ATOM 0 HB2 ASP A 22 11.495 -1.353 9.394 1.00 0.00 H new ATOM 0 HB3 ASP A 22 10.327 -2.392 10.186 1.00 0.00 H new ATOM 315 N GLU A 23 10.452 -1.245 6.817 1.00 0.00 N ATOM 316 CA GLU A 23 9.595 -0.404 5.989 1.00 0.00 C ATOM 317 C GLU A 23 9.197 -1.129 4.707 1.00 0.00 C ATOM 318 O GLU A 23 9.824 -2.115 4.317 1.00 0.00 O ATOM 319 CB GLU A 23 10.306 0.907 5.647 1.00 0.00 C ATOM 320 CG GLU A 23 9.360 2.080 5.454 1.00 0.00 C ATOM 321 CD GLU A 23 10.061 3.420 5.562 1.00 0.00 C ATOM 322 OE1 GLU A 23 10.805 3.778 4.625 1.00 0.00 O ATOM 323 OE2 GLU A 23 9.866 4.110 6.585 1.00 0.00 O ATOM 0 H GLU A 23 11.421 -0.932 6.876 1.00 0.00 H new ATOM 0 HA GLU A 23 8.691 -0.181 6.556 1.00 0.00 H new ATOM 0 HB2 GLU A 23 11.011 1.147 6.443 1.00 0.00 H new ATOM 0 HB3 GLU A 23 10.889 0.768 4.737 1.00 0.00 H new ATOM 0 HG2 GLU A 23 8.884 2.001 4.476 1.00 0.00 H new ATOM 0 HG3 GLU A 23 8.567 2.028 6.200 1.00 0.00 H new ATOM 330 N LEU A 24 8.150 -0.634 4.055 1.00 0.00 N ATOM 331 CA LEU A 24 7.666 -1.234 2.817 1.00 0.00 C ATOM 332 C LEU A 24 7.657 -0.212 1.684 1.00 0.00 C ATOM 333 O LEU A 24 7.144 0.895 1.838 1.00 0.00 O ATOM 334 CB LEU A 24 6.261 -1.803 3.017 1.00 0.00 C ATOM 335 CG LEU A 24 5.897 -3.013 2.156 1.00 0.00 C ATOM 336 CD1 LEU A 24 4.701 -3.746 2.744 1.00 0.00 C ATOM 337 CD2 LEU A 24 5.610 -2.582 0.725 1.00 0.00 C ATOM 0 H LEU A 24 7.620 0.181 4.363 1.00 0.00 H new ATOM 0 HA LEU A 24 8.343 -2.044 2.546 1.00 0.00 H new ATOM 0 HB2 LEU A 24 6.149 -2.081 4.065 1.00 0.00 H new ATOM 0 HB3 LEU A 24 5.539 -1.011 2.819 1.00 0.00 H new ATOM 0 HG LEU A 24 6.746 -3.696 2.145 1.00 0.00 H new ATOM 0 HD11 LEU A 24 4.456 -4.604 2.118 1.00 0.00 H new ATOM 0 HD12 LEU A 24 4.943 -4.088 3.750 1.00 0.00 H new ATOM 0 HD13 LEU A 24 3.846 -3.072 2.786 1.00 0.00 H new ATOM 0 HD21 LEU A 24 5.353 -3.456 0.126 1.00 0.00 H new ATOM 0 HD22 LEU A 24 4.777 -1.879 0.717 1.00 0.00 H new ATOM 0 HD23 LEU A 24 6.494 -2.102 0.305 1.00 0.00 H new ATOM 349 N ASN A 25 8.226 -0.594 0.545 1.00 0.00 N ATOM 350 CA ASN A 25 8.282 0.289 -0.615 1.00 0.00 C ATOM 351 C ASN A 25 6.928 0.353 -1.315 1.00 0.00 C ATOM 352 O ASN A 25 6.203 -0.640 -1.380 1.00 0.00 O ATOM 353 CB ASN A 25 9.354 -0.191 -1.596 1.00 0.00 C ATOM 354 CG ASN A 25 9.370 0.620 -2.877 1.00 0.00 C ATOM 355 OD1 ASN A 25 8.362 0.715 -3.577 1.00 0.00 O ATOM 356 ND2 ASN A 25 10.518 1.210 -3.189 1.00 0.00 N ATOM 0 H ASN A 25 8.655 -1.508 0.400 1.00 0.00 H new ATOM 0 HA ASN A 25 8.539 1.290 -0.267 1.00 0.00 H new ATOM 0 HB2 ASN A 25 10.332 -0.131 -1.119 1.00 0.00 H new ATOM 0 HB3 ASN A 25 9.180 -1.240 -1.835 1.00 0.00 H new ATOM 0 HD21 ASN A 25 10.589 1.769 -4.039 1.00 0.00 H new ATOM 0 HD22 ASN A 25 11.328 1.104 -2.579 1.00 0.00 H new ATOM 363 N LEU A 26 6.594 1.528 -1.836 1.00 0.00 N ATOM 364 CA LEU A 26 5.327 1.723 -2.533 1.00 0.00 C ATOM 365 C LEU A 26 5.551 2.351 -3.905 1.00 0.00 C ATOM 366 O LEU A 26 6.484 3.130 -4.096 1.00 0.00 O ATOM 367 CB LEU A 26 4.396 2.607 -1.701 1.00 0.00 C ATOM 368 CG LEU A 26 4.255 2.232 -0.225 1.00 0.00 C ATOM 369 CD1 LEU A 26 3.454 3.288 0.520 1.00 0.00 C ATOM 370 CD2 LEU A 26 3.602 0.865 -0.083 1.00 0.00 C ATOM 0 H LEU A 26 7.182 2.360 -1.789 1.00 0.00 H new ATOM 0 HA LEU A 26 4.863 0.747 -2.672 1.00 0.00 H new ATOM 0 HB2 LEU A 26 4.754 3.635 -1.761 1.00 0.00 H new ATOM 0 HB3 LEU A 26 3.406 2.587 -2.156 1.00 0.00 H new ATOM 0 HG LEU A 26 5.251 2.184 0.215 1.00 0.00 H new ATOM 0 HD11 LEU A 26 3.364 3.004 1.569 1.00 0.00 H new ATOM 0 HD12 LEU A 26 3.963 4.249 0.447 1.00 0.00 H new ATOM 0 HD13 LEU A 26 2.460 3.369 0.080 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.509 0.614 0.974 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.612 0.885 -0.539 1.00 0.00 H new ATOM 0 HD23 LEU A 26 4.216 0.115 -0.582 1.00 0.00 H new ATOM 382 N GLU A 27 4.687 2.007 -4.856 1.00 0.00 N ATOM 383 CA GLU A 27 4.791 2.538 -6.209 1.00 0.00 C ATOM 384 C GLU A 27 3.489 3.213 -6.630 1.00 0.00 C ATOM 385 O GLU A 27 2.403 2.803 -6.220 1.00 0.00 O ATOM 386 CB GLU A 27 5.141 1.421 -7.194 1.00 0.00 C ATOM 387 CG GLU A 27 4.937 1.806 -8.650 1.00 0.00 C ATOM 388 CD GLU A 27 6.034 2.715 -9.171 1.00 0.00 C ATOM 389 OE1 GLU A 27 7.220 2.417 -8.919 1.00 0.00 O ATOM 390 OE2 GLU A 27 5.706 3.724 -9.830 1.00 0.00 O ATOM 0 H GLU A 27 3.908 1.364 -4.714 1.00 0.00 H new ATOM 0 HA GLU A 27 5.586 3.283 -6.219 1.00 0.00 H new ATOM 0 HB2 GLU A 27 6.181 1.131 -7.046 1.00 0.00 H new ATOM 0 HB3 GLU A 27 4.531 0.546 -6.970 1.00 0.00 H new ATOM 0 HG2 GLU A 27 4.898 0.903 -9.259 1.00 0.00 H new ATOM 0 HG3 GLU A 27 3.974 2.305 -8.759 1.00 0.00 H new ATOM 397 N LYS A 28 3.606 4.251 -7.451 1.00 0.00 N ATOM 398 CA LYS A 28 2.440 4.985 -7.929 1.00 0.00 C ATOM 399 C LYS A 28 1.372 4.028 -8.451 1.00 0.00 C ATOM 400 O LYS A 28 1.579 3.335 -9.446 1.00 0.00 O ATOM 401 CB LYS A 28 2.845 5.964 -9.033 1.00 0.00 C ATOM 402 CG LYS A 28 1.876 7.121 -9.205 1.00 0.00 C ATOM 403 CD LYS A 28 2.255 8.302 -8.327 1.00 0.00 C ATOM 404 CE LYS A 28 1.118 9.307 -8.224 1.00 0.00 C ATOM 405 NZ LYS A 28 0.928 10.062 -9.493 1.00 0.00 N ATOM 0 H LYS A 28 4.497 4.603 -7.800 1.00 0.00 H new ATOM 0 HA LYS A 28 2.025 5.544 -7.090 1.00 0.00 H new ATOM 0 HB2 LYS A 28 3.835 6.361 -8.810 1.00 0.00 H new ATOM 0 HB3 LYS A 28 2.923 5.423 -9.976 1.00 0.00 H new ATOM 0 HG2 LYS A 28 1.862 7.433 -10.249 1.00 0.00 H new ATOM 0 HG3 LYS A 28 0.867 6.791 -8.957 1.00 0.00 H new ATOM 0 HD2 LYS A 28 2.519 7.946 -7.331 1.00 0.00 H new ATOM 0 HD3 LYS A 28 3.139 8.792 -8.735 1.00 0.00 H new ATOM 0 HE2 LYS A 28 0.195 8.786 -7.970 1.00 0.00 H new ATOM 0 HE3 LYS A 28 1.323 10.006 -7.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 0.144 10.736 -9.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 1.800 10.580 -9.723 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 0.707 9.398 -10.262 1.00 0.00 H new ATOM 419 N GLY A 29 0.229 3.997 -7.772 1.00 0.00 N ATOM 420 CA GLY A 29 -0.854 3.123 -8.184 1.00 0.00 C ATOM 421 C GLY A 29 -0.608 1.676 -7.805 1.00 0.00 C ATOM 422 O GLY A 29 -0.635 0.790 -8.659 1.00 0.00 O ATOM 0 H GLY A 29 0.034 4.561 -6.945 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -1.784 3.462 -7.727 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -0.984 3.195 -9.264 1.00 0.00 H new ATOM 426 N ASP A 30 -0.364 1.436 -6.521 1.00 0.00 N ATOM 427 CA ASP A 30 -0.111 0.086 -6.031 1.00 0.00 C ATOM 428 C ASP A 30 -1.100 -0.287 -4.931 1.00 0.00 C ATOM 429 O ASP A 30 -1.317 0.478 -3.992 1.00 0.00 O ATOM 430 CB ASP A 30 1.321 -0.028 -5.506 1.00 0.00 C ATOM 431 CG ASP A 30 2.306 -0.417 -6.590 1.00 0.00 C ATOM 432 OD1 ASP A 30 2.150 0.062 -7.733 1.00 0.00 O ATOM 433 OD2 ASP A 30 3.233 -1.202 -6.297 1.00 0.00 O ATOM 0 H ASP A 30 -0.336 2.158 -5.801 1.00 0.00 H new ATOM 0 HA ASP A 30 -0.242 -0.607 -6.862 1.00 0.00 H new ATOM 0 HB2 ASP A 30 1.622 0.925 -5.071 1.00 0.00 H new ATOM 0 HB3 ASP A 30 1.354 -0.768 -4.707 1.00 0.00 H new ATOM 438 N ILE A 31 -1.698 -1.467 -5.057 1.00 0.00 N ATOM 439 CA ILE A 31 -2.665 -1.941 -4.074 1.00 0.00 C ATOM 440 C ILE A 31 -1.977 -2.724 -2.960 1.00 0.00 C ATOM 441 O ILE A 31 -1.384 -3.776 -3.200 1.00 0.00 O ATOM 442 CB ILE A 31 -3.738 -2.833 -4.725 1.00 0.00 C ATOM 443 CG1 ILE A 31 -4.453 -2.074 -5.844 1.00 0.00 C ATOM 444 CG2 ILE A 31 -4.736 -3.309 -3.679 1.00 0.00 C ATOM 445 CD1 ILE A 31 -4.963 -0.713 -5.422 1.00 0.00 C ATOM 0 H ILE A 31 -1.530 -2.112 -5.829 1.00 0.00 H new ATOM 0 HA ILE A 31 -3.145 -1.058 -3.652 1.00 0.00 H new ATOM 0 HB ILE A 31 -3.250 -3.706 -5.158 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -3.769 -1.952 -6.684 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -5.291 -2.673 -6.200 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -5.488 -3.938 -4.154 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -4.214 -3.882 -2.913 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -5.221 -2.447 -3.220 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -5.459 -0.233 -6.266 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -5.672 -0.828 -4.602 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -4.126 -0.097 -5.094 1.00 0.00 H new ATOM 457 N VAL A 32 -2.062 -2.204 -1.739 1.00 0.00 N ATOM 458 CA VAL A 32 -1.451 -2.855 -0.587 1.00 0.00 C ATOM 459 C VAL A 32 -2.510 -3.441 0.339 1.00 0.00 C ATOM 460 O VAL A 32 -3.554 -2.830 0.570 1.00 0.00 O ATOM 461 CB VAL A 32 -0.573 -1.873 0.212 1.00 0.00 C ATOM 462 CG1 VAL A 32 0.214 -2.611 1.285 1.00 0.00 C ATOM 463 CG2 VAL A 32 0.362 -1.116 -0.719 1.00 0.00 C ATOM 0 H VAL A 32 -2.548 -1.334 -1.523 1.00 0.00 H new ATOM 0 HA VAL A 32 -0.825 -3.659 -0.973 1.00 0.00 H new ATOM 0 HB VAL A 32 -1.223 -1.150 0.704 1.00 0.00 H new ATOM 0 HG11 VAL A 32 0.828 -1.901 1.839 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -0.477 -3.104 1.969 1.00 0.00 H new ATOM 0 HG13 VAL A 32 0.855 -3.358 0.817 1.00 0.00 H new ATOM 0 HG21 VAL A 32 0.975 -0.427 -0.138 1.00 0.00 H new ATOM 0 HG22 VAL A 32 1.007 -1.823 -1.241 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -0.225 -0.555 -1.446 1.00 0.00 H new ATOM 473 N ILE A 33 -2.234 -4.628 0.868 1.00 0.00 N ATOM 474 CA ILE A 33 -3.163 -5.296 1.771 1.00 0.00 C ATOM 475 C ILE A 33 -2.976 -4.817 3.206 1.00 0.00 C ATOM 476 O ILE A 33 -2.006 -5.183 3.871 1.00 0.00 O ATOM 477 CB ILE A 33 -2.991 -6.826 1.726 1.00 0.00 C ATOM 478 CG1 ILE A 33 -3.016 -7.321 0.278 1.00 0.00 C ATOM 479 CG2 ILE A 33 -4.079 -7.506 2.543 1.00 0.00 C ATOM 480 CD1 ILE A 33 -2.310 -8.644 0.080 1.00 0.00 C ATOM 0 H ILE A 33 -1.375 -5.147 0.687 1.00 0.00 H new ATOM 0 HA ILE A 33 -4.168 -5.041 1.434 1.00 0.00 H new ATOM 0 HB ILE A 33 -2.025 -7.081 2.161 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -4.052 -7.419 -0.046 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -2.551 -6.571 -0.362 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -3.944 -8.587 2.501 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -4.018 -7.172 3.579 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -5.056 -7.247 2.135 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -2.367 -8.934 -0.969 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -1.265 -8.546 0.373 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -2.789 -9.407 0.694 1.00 0.00 H new ATOM 492 N ILE A 34 -3.910 -3.999 3.678 1.00 0.00 N ATOM 493 CA ILE A 34 -3.849 -3.472 5.036 1.00 0.00 C ATOM 494 C ILE A 34 -3.951 -4.593 6.065 1.00 0.00 C ATOM 495 O ILE A 34 -4.983 -5.256 6.176 1.00 0.00 O ATOM 496 CB ILE A 34 -4.971 -2.449 5.294 1.00 0.00 C ATOM 497 CG1 ILE A 34 -4.866 -1.285 4.306 1.00 0.00 C ATOM 498 CG2 ILE A 34 -4.907 -1.943 6.727 1.00 0.00 C ATOM 499 CD1 ILE A 34 -6.041 -0.334 4.367 1.00 0.00 C ATOM 0 H ILE A 34 -4.718 -3.686 3.140 1.00 0.00 H new ATOM 0 HA ILE A 34 -2.885 -2.974 5.139 1.00 0.00 H new ATOM 0 HB ILE A 34 -5.933 -2.941 5.146 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.949 -0.731 4.506 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.783 -1.683 3.295 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -5.706 -1.221 6.894 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -5.025 -2.781 7.414 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.943 -1.464 6.901 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -5.900 0.466 3.640 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -6.959 -0.875 4.137 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -6.112 0.093 5.367 1.00 0.00 H new ATOM 511 N HIS A 35 -2.875 -4.797 6.818 1.00 0.00 N ATOM 512 CA HIS A 35 -2.845 -5.836 7.842 1.00 0.00 C ATOM 513 C HIS A 35 -3.120 -5.247 9.222 1.00 0.00 C ATOM 514 O HIS A 35 -3.998 -5.719 9.944 1.00 0.00 O ATOM 515 CB HIS A 35 -1.490 -6.545 7.838 1.00 0.00 C ATOM 516 CG HIS A 35 -1.419 -7.695 6.881 1.00 0.00 C ATOM 517 ND1 HIS A 35 -1.606 -9.006 7.264 1.00 0.00 N ATOM 518 CD2 HIS A 35 -1.180 -7.724 5.549 1.00 0.00 C ATOM 519 CE1 HIS A 35 -1.485 -9.792 6.210 1.00 0.00 C ATOM 520 NE2 HIS A 35 -1.226 -9.039 5.156 1.00 0.00 N ATOM 0 H HIS A 35 -2.013 -4.257 6.739 1.00 0.00 H new ATOM 0 HA HIS A 35 -3.627 -6.560 7.613 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.713 -5.824 7.585 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.275 -6.906 8.844 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.989 -6.872 4.914 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -1.581 -10.868 6.210 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -1.083 -9.379 4.205 1.00 0.00 H new ATOM 529 N GLU A 36 -2.363 -4.215 9.582 1.00 0.00 N ATOM 530 CA GLU A 36 -2.526 -3.564 10.876 1.00 0.00 C ATOM 531 C GLU A 36 -2.252 -2.066 10.771 1.00 0.00 C ATOM 532 O GLU A 36 -1.330 -1.640 10.076 1.00 0.00 O ATOM 533 CB GLU A 36 -1.589 -4.193 11.910 1.00 0.00 C ATOM 534 CG GLU A 36 -2.113 -5.495 12.493 1.00 0.00 C ATOM 535 CD GLU A 36 -1.170 -6.097 13.516 1.00 0.00 C ATOM 536 OE1 GLU A 36 -0.183 -6.742 13.105 1.00 0.00 O ATOM 537 OE2 GLU A 36 -1.418 -5.924 14.727 1.00 0.00 O ATOM 0 H GLU A 36 -1.632 -3.812 8.996 1.00 0.00 H new ATOM 0 HA GLU A 36 -3.558 -3.705 11.197 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -0.620 -4.376 11.446 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -1.425 -3.482 12.720 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -3.082 -5.316 12.959 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -2.274 -6.211 11.687 1.00 0.00 H new ATOM 544 N LYS A 37 -3.060 -1.273 11.465 1.00 0.00 N ATOM 545 CA LYS A 37 -2.907 0.177 11.451 1.00 0.00 C ATOM 546 C LYS A 37 -2.983 0.746 12.864 1.00 0.00 C ATOM 547 O LYS A 37 -3.922 1.465 13.206 1.00 0.00 O ATOM 548 CB LYS A 37 -3.985 0.817 10.574 1.00 0.00 C ATOM 549 CG LYS A 37 -4.163 0.130 9.231 1.00 0.00 C ATOM 550 CD LYS A 37 -5.199 0.839 8.375 1.00 0.00 C ATOM 551 CE LYS A 37 -6.605 0.345 8.679 1.00 0.00 C ATOM 552 NZ LYS A 37 -7.157 0.968 9.914 1.00 0.00 N ATOM 0 H LYS A 37 -3.828 -1.610 12.045 1.00 0.00 H new ATOM 0 HA LYS A 37 -1.926 0.409 11.037 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -4.934 0.801 11.110 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -3.731 1.864 10.407 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -3.209 0.106 8.704 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -4.466 -0.905 9.388 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -5.144 1.913 8.550 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -4.975 0.676 7.321 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -7.259 0.569 7.836 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -6.592 -0.739 8.794 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -8.173 1.148 9.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -7.017 0.325 10.720 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -6.667 1.866 10.099 1.00 0.00 H new ATOM 566 N LYS A 38 -1.988 0.420 13.683 1.00 0.00 N ATOM 567 CA LYS A 38 -1.941 0.900 15.059 1.00 0.00 C ATOM 568 C LYS A 38 -1.263 2.264 15.136 1.00 0.00 C ATOM 569 O LYS A 38 -1.896 3.262 15.479 1.00 0.00 O ATOM 570 CB LYS A 38 -1.196 -0.102 15.945 1.00 0.00 C ATOM 571 CG LYS A 38 -1.926 -1.423 16.115 1.00 0.00 C ATOM 572 CD LYS A 38 -1.527 -2.423 15.042 1.00 0.00 C ATOM 573 CE LYS A 38 -0.335 -3.262 15.478 1.00 0.00 C ATOM 574 NZ LYS A 38 -0.613 -4.007 16.737 1.00 0.00 N ATOM 0 H LYS A 38 -1.203 -0.175 13.417 1.00 0.00 H new ATOM 0 HA LYS A 38 -2.965 1.002 15.417 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -0.212 -0.293 15.516 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -1.035 0.343 16.927 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -1.706 -1.837 17.099 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -3.002 -1.253 16.073 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -2.371 -3.076 14.820 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -1.283 -1.893 14.121 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -0.079 -3.967 14.688 1.00 0.00 H new ATOM 0 HE3 LYS A 38 0.531 -2.616 15.622 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -0.360 -5.008 16.611 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -0.049 -3.602 17.512 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -1.624 -3.932 16.969 1.00 0.00 H new ATOM 588 N GLU A 39 0.026 2.299 14.814 1.00 0.00 N ATOM 589 CA GLU A 39 0.788 3.542 14.846 1.00 0.00 C ATOM 590 C GLU A 39 0.047 4.654 14.109 1.00 0.00 C ATOM 591 O GLU A 39 -0.883 4.394 13.346 1.00 0.00 O ATOM 592 CB GLU A 39 2.170 3.335 14.223 1.00 0.00 C ATOM 593 CG GLU A 39 3.009 4.601 14.169 1.00 0.00 C ATOM 594 CD GLU A 39 3.226 5.216 15.539 1.00 0.00 C ATOM 595 OE1 GLU A 39 3.211 4.463 16.535 1.00 0.00 O ATOM 596 OE2 GLU A 39 3.410 6.448 15.614 1.00 0.00 O ATOM 0 H GLU A 39 0.564 1.481 14.528 1.00 0.00 H new ATOM 0 HA GLU A 39 0.908 3.838 15.888 1.00 0.00 H new ATOM 0 HB2 GLU A 39 2.707 2.577 14.794 1.00 0.00 H new ATOM 0 HB3 GLU A 39 2.049 2.946 13.212 1.00 0.00 H new ATOM 0 HG2 GLU A 39 3.976 4.373 13.720 1.00 0.00 H new ATOM 0 HG3 GLU A 39 2.520 5.329 13.521 1.00 0.00 H new ATOM 603 N GLU A 40 0.466 5.893 14.345 1.00 0.00 N ATOM 604 CA GLU A 40 -0.160 7.045 13.705 1.00 0.00 C ATOM 605 C GLU A 40 0.439 7.290 12.323 1.00 0.00 C ATOM 606 O GLU A 40 1.613 7.632 12.195 1.00 0.00 O ATOM 607 CB GLU A 40 0.008 8.293 14.574 1.00 0.00 C ATOM 608 CG GLU A 40 -0.334 8.066 16.037 1.00 0.00 C ATOM 609 CD GLU A 40 -0.585 9.361 16.786 1.00 0.00 C ATOM 610 OE1 GLU A 40 -1.555 10.067 16.442 1.00 0.00 O ATOM 611 OE2 GLU A 40 0.191 9.667 17.715 1.00 0.00 O ATOM 0 H GLU A 40 1.235 6.125 14.974 1.00 0.00 H new ATOM 0 HA GLU A 40 -1.223 6.832 13.590 1.00 0.00 H new ATOM 0 HB2 GLU A 40 1.038 8.641 14.500 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -0.626 9.088 14.180 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -1.219 7.434 16.105 1.00 0.00 H new ATOM 0 HG3 GLU A 40 0.482 7.525 16.517 1.00 0.00 H new ATOM 618 N GLY A 41 -0.380 7.112 11.290 1.00 0.00 N ATOM 619 CA GLY A 41 0.086 7.318 9.931 1.00 0.00 C ATOM 620 C GLY A 41 0.813 6.108 9.378 1.00 0.00 C ATOM 621 O GLY A 41 0.645 5.755 8.211 1.00 0.00 O ATOM 0 H GLY A 41 -1.357 6.829 11.370 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -0.764 7.552 9.290 1.00 0.00 H new ATOM 0 HA3 GLY A 41 0.751 8.181 9.905 1.00 0.00 H new ATOM 625 N TRP A 42 1.624 5.473 10.216 1.00 0.00 N ATOM 626 CA TRP A 42 2.380 4.297 9.803 1.00 0.00 C ATOM 627 C TRP A 42 1.474 3.075 9.701 1.00 0.00 C ATOM 628 O TRP A 42 1.100 2.482 10.713 1.00 0.00 O ATOM 629 CB TRP A 42 3.516 4.023 10.791 1.00 0.00 C ATOM 630 CG TRP A 42 4.512 5.140 10.875 1.00 0.00 C ATOM 631 CD1 TRP A 42 4.403 6.281 11.618 1.00 0.00 C ATOM 632 CD2 TRP A 42 5.766 5.224 10.189 1.00 0.00 C ATOM 633 NE1 TRP A 42 5.514 7.069 11.435 1.00 0.00 N ATOM 634 CE2 TRP A 42 6.366 6.442 10.564 1.00 0.00 C ATOM 635 CE3 TRP A 42 6.442 4.387 9.297 1.00 0.00 C ATOM 636 CZ2 TRP A 42 7.607 6.842 10.077 1.00 0.00 C ATOM 637 CZ3 TRP A 42 7.674 4.786 8.814 1.00 0.00 C ATOM 638 CH2 TRP A 42 8.246 6.003 9.204 1.00 0.00 C ATOM 0 H TRP A 42 1.775 5.753 11.185 1.00 0.00 H new ATOM 0 HA TRP A 42 2.803 4.496 8.818 1.00 0.00 H new ATOM 0 HB2 TRP A 42 3.093 3.848 11.780 1.00 0.00 H new ATOM 0 HB3 TRP A 42 4.031 3.108 10.497 1.00 0.00 H new ATOM 0 HD1 TRP A 42 3.567 6.528 12.255 1.00 0.00 H new ATOM 0 HE1 TRP A 42 5.678 7.974 11.876 1.00 0.00 H new ATOM 0 HE3 TRP A 42 6.010 3.446 8.991 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 8.050 7.780 10.377 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 8.205 4.148 8.123 1.00 0.00 H new ATOM 0 HH2 TRP A 42 9.210 6.285 8.808 1.00 0.00 H new ATOM 649 N TRP A 43 1.126 2.703 8.475 1.00 0.00 N ATOM 650 CA TRP A 43 0.263 1.551 8.241 1.00 0.00 C ATOM 651 C TRP A 43 1.089 0.293 7.996 1.00 0.00 C ATOM 652 O TRP A 43 2.207 0.363 7.484 1.00 0.00 O ATOM 653 CB TRP A 43 -0.659 1.811 7.049 1.00 0.00 C ATOM 654 CG TRP A 43 -1.855 2.646 7.394 1.00 0.00 C ATOM 655 CD1 TRP A 43 -2.035 3.392 8.524 1.00 0.00 C ATOM 656 CD2 TRP A 43 -3.036 2.820 6.604 1.00 0.00 C ATOM 657 NE1 TRP A 43 -3.258 4.018 8.484 1.00 0.00 N ATOM 658 CE2 TRP A 43 -3.891 3.684 7.316 1.00 0.00 C ATOM 659 CE3 TRP A 43 -3.455 2.331 5.364 1.00 0.00 C ATOM 660 CZ2 TRP A 43 -5.137 4.066 6.828 1.00 0.00 C ATOM 661 CZ3 TRP A 43 -4.692 2.711 4.881 1.00 0.00 C ATOM 662 CH2 TRP A 43 -5.521 3.572 5.611 1.00 0.00 C ATOM 0 H TRP A 43 1.428 3.182 7.627 1.00 0.00 H new ATOM 0 HA TRP A 43 -0.344 1.397 9.133 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -0.092 2.309 6.262 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -0.996 0.857 6.644 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -1.321 3.477 9.330 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -3.633 4.632 9.207 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -2.823 1.667 4.793 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -5.778 4.729 7.390 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -5.026 2.338 3.924 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -6.482 3.852 5.206 1.00 0.00 H new ATOM 673 N PHE A 44 0.533 -0.856 8.363 1.00 0.00 N ATOM 674 CA PHE A 44 1.219 -2.130 8.183 1.00 0.00 C ATOM 675 C PHE A 44 0.466 -3.019 7.198 1.00 0.00 C ATOM 676 O PHE A 44 -0.756 -3.142 7.264 1.00 0.00 O ATOM 677 CB PHE A 44 1.367 -2.849 9.526 1.00 0.00 C ATOM 678 CG PHE A 44 2.187 -4.105 9.447 1.00 0.00 C ATOM 679 CD1 PHE A 44 3.566 -4.042 9.337 1.00 0.00 C ATOM 680 CD2 PHE A 44 1.577 -5.349 9.482 1.00 0.00 C ATOM 681 CE1 PHE A 44 4.324 -5.196 9.264 1.00 0.00 C ATOM 682 CE2 PHE A 44 2.329 -6.506 9.410 1.00 0.00 C ATOM 683 CZ PHE A 44 3.704 -6.429 9.300 1.00 0.00 C ATOM 0 H PHE A 44 -0.392 -0.931 8.787 1.00 0.00 H new ATOM 0 HA PHE A 44 2.210 -1.926 7.777 1.00 0.00 H new ATOM 0 HB2 PHE A 44 1.826 -2.170 10.244 1.00 0.00 H new ATOM 0 HB3 PHE A 44 0.376 -3.095 9.908 1.00 0.00 H new ATOM 0 HD1 PHE A 44 4.055 -3.080 9.308 1.00 0.00 H new ATOM 0 HD2 PHE A 44 0.502 -5.415 9.566 1.00 0.00 H new ATOM 0 HE1 PHE A 44 5.399 -5.133 9.179 1.00 0.00 H new ATOM 0 HE2 PHE A 44 1.842 -7.470 9.440 1.00 0.00 H new ATOM 0 HZ PHE A 44 4.293 -7.332 9.242 1.00 0.00 H new ATOM 693 N GLY A 45 1.206 -3.638 6.283 1.00 0.00 N ATOM 694 CA GLY A 45 0.593 -4.507 5.296 1.00 0.00 C ATOM 695 C GLY A 45 1.579 -4.979 4.246 1.00 0.00 C ATOM 696 O GLY A 45 2.739 -4.569 4.245 1.00 0.00 O ATOM 0 H GLY A 45 2.220 -3.553 6.208 1.00 0.00 H new ATOM 0 HA2 GLY A 45 0.159 -5.372 5.798 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -0.226 -3.977 4.809 1.00 0.00 H new ATOM 700 N SER A 46 1.117 -5.844 3.349 1.00 0.00 N ATOM 701 CA SER A 46 1.968 -6.377 2.291 1.00 0.00 C ATOM 702 C SER A 46 1.511 -5.878 0.924 1.00 0.00 C ATOM 703 O SER A 46 0.318 -5.867 0.620 1.00 0.00 O ATOM 704 CB SER A 46 1.955 -7.906 2.319 1.00 0.00 C ATOM 705 OG SER A 46 3.183 -8.435 1.850 1.00 0.00 O ATOM 0 H SER A 46 0.158 -6.191 3.334 1.00 0.00 H new ATOM 0 HA SER A 46 2.985 -6.026 2.465 1.00 0.00 H new ATOM 0 HB2 SER A 46 1.771 -8.253 3.336 1.00 0.00 H new ATOM 0 HB3 SER A 46 1.136 -8.277 1.702 1.00 0.00 H new ATOM 0 HG SER A 46 3.150 -9.414 1.879 1.00 0.00 H new ATOM 711 N LEU A 47 2.470 -5.465 0.102 1.00 0.00 N ATOM 712 CA LEU A 47 2.168 -4.964 -1.235 1.00 0.00 C ATOM 713 C LEU A 47 2.184 -6.097 -2.257 1.00 0.00 C ATOM 714 O LEU A 47 1.135 -6.553 -2.708 1.00 0.00 O ATOM 715 CB LEU A 47 3.176 -3.886 -1.636 1.00 0.00 C ATOM 716 CG LEU A 47 3.298 -3.605 -3.134 1.00 0.00 C ATOM 717 CD1 LEU A 47 1.921 -3.466 -3.765 1.00 0.00 C ATOM 718 CD2 LEU A 47 4.127 -2.352 -3.376 1.00 0.00 C ATOM 0 H LEU A 47 3.462 -5.467 0.337 1.00 0.00 H new ATOM 0 HA LEU A 47 1.168 -4.530 -1.217 1.00 0.00 H new ATOM 0 HB2 LEU A 47 2.904 -2.958 -1.134 1.00 0.00 H new ATOM 0 HB3 LEU A 47 4.157 -4.176 -1.260 1.00 0.00 H new ATOM 0 HG LEU A 47 3.806 -4.448 -3.602 1.00 0.00 H new ATOM 0 HD11 LEU A 47 2.028 -3.266 -4.831 1.00 0.00 H new ATOM 0 HD12 LEU A 47 1.361 -4.390 -3.623 1.00 0.00 H new ATOM 0 HD13 LEU A 47 1.386 -2.642 -3.293 1.00 0.00 H new ATOM 0 HD21 LEU A 47 4.203 -2.168 -4.448 1.00 0.00 H new ATOM 0 HD22 LEU A 47 3.648 -1.500 -2.894 1.00 0.00 H new ATOM 0 HD23 LEU A 47 5.125 -2.490 -2.960 1.00 0.00 H new ATOM 730 N ASN A 48 3.382 -6.546 -2.616 1.00 0.00 N ATOM 731 CA ASN A 48 3.535 -7.626 -3.584 1.00 0.00 C ATOM 732 C ASN A 48 4.202 -8.840 -2.944 1.00 0.00 C ATOM 733 O ASN A 48 5.059 -9.481 -3.550 1.00 0.00 O ATOM 734 CB ASN A 48 4.357 -7.152 -4.784 1.00 0.00 C ATOM 735 CG ASN A 48 3.491 -6.566 -5.883 1.00 0.00 C ATOM 736 OD1 ASN A 48 2.714 -7.275 -6.521 1.00 0.00 O ATOM 737 ND2 ASN A 48 3.622 -5.263 -6.107 1.00 0.00 N ATOM 0 H ASN A 48 4.261 -6.179 -2.251 1.00 0.00 H new ATOM 0 HA ASN A 48 2.542 -7.917 -3.925 1.00 0.00 H new ATOM 0 HB2 ASN A 48 5.077 -6.403 -4.455 1.00 0.00 H new ATOM 0 HB3 ASN A 48 4.928 -7.990 -5.183 1.00 0.00 H new ATOM 0 HD21 ASN A 48 3.065 -4.812 -6.833 1.00 0.00 H new ATOM 0 HD22 ASN A 48 4.279 -4.714 -5.553 1.00 0.00 H new ATOM 744 N GLY A 49 3.802 -9.149 -1.715 1.00 0.00 N ATOM 745 CA GLY A 49 4.371 -10.285 -1.013 1.00 0.00 C ATOM 746 C GLY A 49 5.343 -9.867 0.073 1.00 0.00 C ATOM 747 O GLY A 49 5.904 -10.711 0.772 1.00 0.00 O ATOM 0 H GLY A 49 3.094 -8.633 -1.192 1.00 0.00 H new ATOM 0 HA2 GLY A 49 3.568 -10.874 -0.571 1.00 0.00 H new ATOM 0 HA3 GLY A 49 4.884 -10.930 -1.727 1.00 0.00 H new ATOM 751 N LYS A 50 5.545 -8.562 0.214 1.00 0.00 N ATOM 752 CA LYS A 50 6.456 -8.033 1.222 1.00 0.00 C ATOM 753 C LYS A 50 5.706 -7.181 2.241 1.00 0.00 C ATOM 754 O LYS A 50 5.093 -6.173 1.891 1.00 0.00 O ATOM 755 CB LYS A 50 7.557 -7.201 0.558 1.00 0.00 C ATOM 756 CG LYS A 50 8.754 -8.022 0.113 1.00 0.00 C ATOM 757 CD LYS A 50 9.718 -8.270 1.261 1.00 0.00 C ATOM 758 CE LYS A 50 10.537 -7.028 1.579 1.00 0.00 C ATOM 759 NZ LYS A 50 11.466 -7.253 2.721 1.00 0.00 N ATOM 0 H LYS A 50 5.090 -7.850 -0.358 1.00 0.00 H new ATOM 0 HA LYS A 50 6.910 -8.876 1.743 1.00 0.00 H new ATOM 0 HB2 LYS A 50 7.139 -6.685 -0.306 1.00 0.00 H new ATOM 0 HB3 LYS A 50 7.892 -6.434 1.256 1.00 0.00 H new ATOM 0 HG2 LYS A 50 8.413 -8.976 -0.289 1.00 0.00 H new ATOM 0 HG3 LYS A 50 9.273 -7.503 -0.693 1.00 0.00 H new ATOM 0 HD2 LYS A 50 9.160 -8.576 2.146 1.00 0.00 H new ATOM 0 HD3 LYS A 50 10.386 -9.092 1.005 1.00 0.00 H new ATOM 0 HE2 LYS A 50 11.109 -6.735 0.698 1.00 0.00 H new ATOM 0 HE3 LYS A 50 9.867 -6.201 1.814 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 12.006 -6.383 2.906 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 10.919 -7.508 3.568 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 12.123 -8.025 2.487 1.00 0.00 H new ATOM 773 N LYS A 51 5.760 -7.592 3.503 1.00 0.00 N ATOM 774 CA LYS A 51 5.088 -6.866 4.574 1.00 0.00 C ATOM 775 C LYS A 51 6.000 -5.793 5.159 1.00 0.00 C ATOM 776 O LYS A 51 7.223 -5.929 5.146 1.00 0.00 O ATOM 777 CB LYS A 51 4.648 -7.833 5.676 1.00 0.00 C ATOM 778 CG LYS A 51 3.238 -8.365 5.491 1.00 0.00 C ATOM 779 CD LYS A 51 2.813 -9.237 6.661 1.00 0.00 C ATOM 780 CE LYS A 51 1.825 -10.309 6.227 1.00 0.00 C ATOM 781 NZ LYS A 51 1.691 -11.385 7.247 1.00 0.00 N ATOM 0 H LYS A 51 6.263 -8.425 3.810 1.00 0.00 H new ATOM 0 HA LYS A 51 4.208 -6.380 4.153 1.00 0.00 H new ATOM 0 HB2 LYS A 51 5.342 -8.672 5.710 1.00 0.00 H new ATOM 0 HB3 LYS A 51 4.713 -7.327 6.639 1.00 0.00 H new ATOM 0 HG2 LYS A 51 2.544 -7.531 5.387 1.00 0.00 H new ATOM 0 HG3 LYS A 51 3.184 -8.942 4.568 1.00 0.00 H new ATOM 0 HD2 LYS A 51 3.691 -9.708 7.103 1.00 0.00 H new ATOM 0 HD3 LYS A 51 2.361 -8.616 7.434 1.00 0.00 H new ATOM 0 HE2 LYS A 51 0.851 -9.854 6.049 1.00 0.00 H new ATOM 0 HE3 LYS A 51 2.152 -10.743 5.282 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 1.009 -12.096 6.914 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 2.616 -11.836 7.399 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 1.355 -10.975 8.142 1.00 0.00 H new ATOM 795 N GLY A 52 5.397 -4.726 5.674 1.00 0.00 N ATOM 796 CA GLY A 52 6.170 -3.646 6.258 1.00 0.00 C ATOM 797 C GLY A 52 5.310 -2.460 6.645 1.00 0.00 C ATOM 798 O GLY A 52 4.172 -2.334 6.191 1.00 0.00 O ATOM 0 H GLY A 52 4.386 -4.590 5.697 1.00 0.00 H new ATOM 0 HA2 GLY A 52 6.694 -4.014 7.140 1.00 0.00 H new ATOM 0 HA3 GLY A 52 6.931 -3.323 5.548 1.00 0.00 H new ATOM 802 N HIS A 53 5.852 -1.586 7.488 1.00 0.00 N ATOM 803 CA HIS A 53 5.126 -0.404 7.937 1.00 0.00 C ATOM 804 C HIS A 53 5.269 0.735 6.933 1.00 0.00 C ATOM 805 O HIS A 53 6.251 1.478 6.957 1.00 0.00 O ATOM 806 CB HIS A 53 5.633 0.042 9.309 1.00 0.00 C ATOM 807 CG HIS A 53 5.203 -0.856 10.428 1.00 0.00 C ATOM 808 ND1 HIS A 53 6.082 -1.643 11.142 1.00 0.00 N ATOM 809 CD2 HIS A 53 3.979 -1.087 10.956 1.00 0.00 C ATOM 810 CE1 HIS A 53 5.417 -2.321 12.059 1.00 0.00 C ATOM 811 NE2 HIS A 53 4.138 -2.002 11.968 1.00 0.00 N ATOM 0 H HIS A 53 6.792 -1.675 7.874 1.00 0.00 H new ATOM 0 HA HIS A 53 4.071 -0.664 8.016 1.00 0.00 H new ATOM 0 HB2 HIS A 53 6.722 0.086 9.288 1.00 0.00 H new ATOM 0 HB3 HIS A 53 5.277 1.053 9.508 1.00 0.00 H new ATOM 0 HD2 HIS A 53 3.050 -0.636 10.641 1.00 0.00 H new ATOM 0 HE1 HIS A 53 5.846 -3.018 12.764 1.00 0.00 H new ATOM 0 HE2 HIS A 53 3.391 -2.374 12.554 1.00 0.00 H new ATOM 820 N PHE A 54 4.284 0.868 6.051 1.00 0.00 N ATOM 821 CA PHE A 54 4.301 1.916 5.037 1.00 0.00 C ATOM 822 C PHE A 54 3.508 3.134 5.502 1.00 0.00 C ATOM 823 O PHE A 54 2.607 3.039 6.335 1.00 0.00 O ATOM 824 CB PHE A 54 3.726 1.390 3.721 1.00 0.00 C ATOM 825 CG PHE A 54 2.407 0.690 3.880 1.00 0.00 C ATOM 826 CD1 PHE A 54 1.224 1.411 3.916 1.00 0.00 C ATOM 827 CD2 PHE A 54 2.350 -0.690 3.994 1.00 0.00 C ATOM 828 CE1 PHE A 54 0.008 0.769 4.062 1.00 0.00 C ATOM 829 CE2 PHE A 54 1.137 -1.337 4.139 1.00 0.00 C ATOM 830 CZ PHE A 54 -0.035 -0.607 4.175 1.00 0.00 C ATOM 0 H PHE A 54 3.464 0.263 6.018 1.00 0.00 H new ATOM 0 HA PHE A 54 5.336 2.218 4.878 1.00 0.00 H new ATOM 0 HB2 PHE A 54 3.605 2.223 3.028 1.00 0.00 H new ATOM 0 HB3 PHE A 54 4.441 0.702 3.271 1.00 0.00 H new ATOM 0 HD1 PHE A 54 1.252 2.487 3.829 1.00 0.00 H new ATOM 0 HD2 PHE A 54 3.263 -1.266 3.969 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -0.907 1.343 4.088 1.00 0.00 H new ATOM 0 HE2 PHE A 54 1.106 -2.413 4.224 1.00 0.00 H new ATOM 0 HZ PHE A 54 -0.983 -1.111 4.291 1.00 0.00 H new ATOM 840 N PRO A 55 3.851 4.308 4.950 1.00 0.00 N ATOM 841 CA PRO A 55 3.185 5.568 5.292 1.00 0.00 C ATOM 842 C PRO A 55 1.754 5.628 4.767 1.00 0.00 C ATOM 843 O PRO A 55 1.491 5.286 3.614 1.00 0.00 O ATOM 844 CB PRO A 55 4.051 6.626 4.604 1.00 0.00 C ATOM 845 CG PRO A 55 4.703 5.905 3.474 1.00 0.00 C ATOM 846 CD PRO A 55 4.916 4.495 3.950 1.00 0.00 C ATOM 0 HA PRO A 55 3.099 5.704 6.370 1.00 0.00 H new ATOM 0 HB2 PRO A 55 3.447 7.460 4.246 1.00 0.00 H new ATOM 0 HB3 PRO A 55 4.791 7.039 5.290 1.00 0.00 H new ATOM 0 HG2 PRO A 55 4.075 5.925 2.584 1.00 0.00 H new ATOM 0 HG3 PRO A 55 5.650 6.374 3.207 1.00 0.00 H new ATOM 0 HD2 PRO A 55 4.831 3.778 3.133 1.00 0.00 H new ATOM 0 HD3 PRO A 55 5.906 4.364 4.388 1.00 0.00 H new ATOM 854 N ALA A 56 0.834 6.065 5.620 1.00 0.00 N ATOM 855 CA ALA A 56 -0.570 6.172 5.241 1.00 0.00 C ATOM 856 C ALA A 56 -0.793 7.341 4.288 1.00 0.00 C ATOM 857 O ALA A 56 -1.511 7.217 3.296 1.00 0.00 O ATOM 858 CB ALA A 56 -1.441 6.324 6.480 1.00 0.00 C ATOM 0 H ALA A 56 1.035 6.351 6.578 1.00 0.00 H new ATOM 0 HA ALA A 56 -0.852 5.256 4.723 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -2.487 6.403 6.182 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -1.312 5.455 7.125 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -1.149 7.224 7.022 1.00 0.00 H new ATOM 864 N ALA A 57 -0.174 8.476 4.596 1.00 0.00 N ATOM 865 CA ALA A 57 -0.305 9.667 3.766 1.00 0.00 C ATOM 866 C ALA A 57 0.008 9.356 2.306 1.00 0.00 C ATOM 867 O ALA A 57 -0.354 10.116 1.408 1.00 0.00 O ATOM 868 CB ALA A 57 0.607 10.771 4.280 1.00 0.00 C ATOM 0 H ALA A 57 0.423 8.596 5.414 1.00 0.00 H new ATOM 0 HA ALA A 57 -1.339 10.008 3.824 1.00 0.00 H new ATOM 0 HB1 ALA A 57 0.499 11.655 3.651 1.00 0.00 H new ATOM 0 HB2 ALA A 57 0.334 11.020 5.305 1.00 0.00 H new ATOM 0 HB3 ALA A 57 1.642 10.430 4.252 1.00 0.00 H new ATOM 874 N TYR A 58 0.683 8.235 2.077 1.00 0.00 N ATOM 875 CA TYR A 58 1.048 7.825 0.726 1.00 0.00 C ATOM 876 C TYR A 58 -0.059 6.989 0.093 1.00 0.00 C ATOM 877 O TYR A 58 -0.338 7.108 -1.100 1.00 0.00 O ATOM 878 CB TYR A 58 2.355 7.030 0.747 1.00 0.00 C ATOM 879 CG TYR A 58 3.591 7.898 0.829 1.00 0.00 C ATOM 880 CD1 TYR A 58 3.760 8.804 1.869 1.00 0.00 C ATOM 881 CD2 TYR A 58 4.588 7.813 -0.135 1.00 0.00 C ATOM 882 CE1 TYR A 58 4.887 9.599 1.947 1.00 0.00 C ATOM 883 CE2 TYR A 58 5.719 8.603 -0.064 1.00 0.00 C ATOM 884 CZ TYR A 58 5.863 9.495 0.979 1.00 0.00 C ATOM 885 OH TYR A 58 6.988 10.285 1.052 1.00 0.00 O ATOM 0 H TYR A 58 0.988 7.594 2.809 1.00 0.00 H new ATOM 0 HA TYR A 58 1.187 8.724 0.126 1.00 0.00 H new ATOM 0 HB2 TYR A 58 2.343 6.349 1.598 1.00 0.00 H new ATOM 0 HB3 TYR A 58 2.411 6.416 -0.152 1.00 0.00 H new ATOM 0 HD1 TYR A 58 2.997 8.888 2.629 1.00 0.00 H new ATOM 0 HD2 TYR A 58 4.477 7.117 -0.954 1.00 0.00 H new ATOM 0 HE1 TYR A 58 5.003 10.298 2.762 1.00 0.00 H new ATOM 0 HE2 TYR A 58 6.486 8.523 -0.820 1.00 0.00 H new ATOM 0 HH TYR A 58 7.576 10.087 0.294 1.00 0.00 H new ATOM 895 N VAL A 59 -0.688 6.141 0.902 1.00 0.00 N ATOM 896 CA VAL A 59 -1.766 5.285 0.423 1.00 0.00 C ATOM 897 C VAL A 59 -3.128 5.838 0.827 1.00 0.00 C ATOM 898 O VAL A 59 -3.223 6.710 1.690 1.00 0.00 O ATOM 899 CB VAL A 59 -1.626 3.850 0.964 1.00 0.00 C ATOM 900 CG1 VAL A 59 -0.253 3.286 0.633 1.00 0.00 C ATOM 901 CG2 VAL A 59 -1.875 3.821 2.465 1.00 0.00 C ATOM 0 H VAL A 59 -0.469 6.029 1.892 1.00 0.00 H new ATOM 0 HA VAL A 59 -1.694 5.264 -0.664 1.00 0.00 H new ATOM 0 HB VAL A 59 -2.376 3.223 0.481 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -0.173 2.271 1.023 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -0.117 3.271 -0.448 1.00 0.00 H new ATOM 0 HG13 VAL A 59 0.516 3.911 1.087 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -1.772 2.800 2.831 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -1.149 4.461 2.967 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -2.882 4.182 2.674 1.00 0.00 H new ATOM 911 N GLU A 60 -4.180 5.325 0.197 1.00 0.00 N ATOM 912 CA GLU A 60 -5.537 5.769 0.492 1.00 0.00 C ATOM 913 C GLU A 60 -6.494 4.582 0.567 1.00 0.00 C ATOM 914 O GLU A 60 -6.637 3.826 -0.393 1.00 0.00 O ATOM 915 CB GLU A 60 -6.017 6.757 -0.573 1.00 0.00 C ATOM 916 CG GLU A 60 -7.504 7.061 -0.496 1.00 0.00 C ATOM 917 CD GLU A 60 -7.876 7.841 0.750 1.00 0.00 C ATOM 918 OE1 GLU A 60 -7.394 7.476 1.843 1.00 0.00 O ATOM 919 OE2 GLU A 60 -8.649 8.814 0.633 1.00 0.00 O ATOM 0 H GLU A 60 -4.119 4.602 -0.520 1.00 0.00 H new ATOM 0 HA GLU A 60 -5.526 6.267 1.461 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -5.459 7.688 -0.471 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -5.788 6.354 -1.560 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -7.801 7.629 -1.378 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -8.064 6.126 -0.515 1.00 0.00 H new ATOM 926 N GLU A 61 -7.145 4.426 1.716 1.00 0.00 N ATOM 927 CA GLU A 61 -8.086 3.331 1.917 1.00 0.00 C ATOM 928 C GLU A 61 -9.118 3.287 0.794 1.00 0.00 C ATOM 929 O GLU A 61 -9.668 4.317 0.400 1.00 0.00 O ATOM 930 CB GLU A 61 -8.791 3.476 3.267 1.00 0.00 C ATOM 931 CG GLU A 61 -9.195 2.150 3.889 1.00 0.00 C ATOM 932 CD GLU A 61 -10.234 2.310 4.981 1.00 0.00 C ATOM 933 OE1 GLU A 61 -11.070 3.232 4.875 1.00 0.00 O ATOM 934 OE2 GLU A 61 -10.212 1.513 5.942 1.00 0.00 O ATOM 0 H GLU A 61 -7.038 5.044 2.521 1.00 0.00 H new ATOM 0 HA GLU A 61 -7.524 2.397 1.907 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -8.133 4.005 3.956 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -9.680 4.093 3.138 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -9.588 1.494 3.113 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -8.312 1.663 4.302 1.00 0.00 H new ATOM 941 N LEU A 62 -9.376 2.089 0.281 1.00 0.00 N ATOM 942 CA LEU A 62 -10.341 1.909 -0.797 1.00 0.00 C ATOM 943 C LEU A 62 -11.461 0.964 -0.374 1.00 0.00 C ATOM 944 O LEU A 62 -11.275 0.073 0.455 1.00 0.00 O ATOM 945 CB LEU A 62 -9.645 1.366 -2.046 1.00 0.00 C ATOM 946 CG LEU A 62 -8.519 2.229 -2.617 1.00 0.00 C ATOM 947 CD1 LEU A 62 -7.751 1.467 -3.684 1.00 0.00 C ATOM 948 CD2 LEU A 62 -9.077 3.527 -3.182 1.00 0.00 C ATOM 0 H LEU A 62 -8.930 1.227 0.595 1.00 0.00 H new ATOM 0 HA LEU A 62 -10.778 2.881 -1.026 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -9.238 0.382 -1.812 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -10.396 1.224 -2.823 1.00 0.00 H new ATOM 0 HG LEU A 62 -7.830 2.474 -1.809 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -6.954 2.097 -4.079 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -7.319 0.566 -3.248 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -8.428 1.190 -4.492 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -8.262 4.129 -3.584 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -9.788 3.302 -3.977 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -9.581 4.081 -2.390 1.00 0.00 H new ATOM 960 N PRO A 63 -12.653 1.161 -0.956 1.00 0.00 N ATOM 961 CA PRO A 63 -13.826 0.334 -0.657 1.00 0.00 C ATOM 962 C PRO A 63 -13.687 -1.086 -1.195 1.00 0.00 C ATOM 963 O PRO A 63 -12.667 -1.439 -1.785 1.00 0.00 O ATOM 964 CB PRO A 63 -14.967 1.066 -1.369 1.00 0.00 C ATOM 965 CG PRO A 63 -14.305 1.817 -2.472 1.00 0.00 C ATOM 966 CD PRO A 63 -12.948 2.204 -1.953 1.00 0.00 C ATOM 0 HA PRO A 63 -13.979 0.218 0.416 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -15.707 0.365 -1.756 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -15.490 1.739 -0.690 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -14.219 1.201 -3.367 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -14.884 2.699 -2.746 1.00 0.00 H new ATOM 0 HD2 PRO A 63 -12.203 2.221 -2.749 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -12.958 3.197 -1.504 1.00 0.00 H new