USER MOD reduce.3.24.130724 H: found=0, std=0, add=450, rem=0, adj=9 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= -1.44 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 19:sc= 0.189 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 GLN : amide:sc= 0 K(o=0,f=-0.93) USER MOD Single : A 25 ASN : amide:sc= -1.4 K(o=-1.4,f=-0.36) USER MOD Single : A 28 LYS NZ :NH3+ -111:sc= 1.02 (180deg=-1.41!) USER MOD Single : A 35 HIS : no HD1:sc= -0.815 K(o=-0.82,f=-0.095) USER MOD Single : A 37 LYS NZ :NH3+ -106:sc= -0.182 (180deg=-1.51!) USER MOD Single : A 38 LYS NZ :NH3+ -146:sc= -0.302 (180deg=-2.1!) USER MOD Single : A 46 SER OG : rot 180:sc= -0.853 USER MOD Single : A 48 ASN : amide:sc= -0.142 K(o=-0.14,f=-0.81) USER MOD Single : A 50 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00492) 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 -8.259 -8.592 4.833 1.00 0.00 N ATOM 60 CA GLY A 7 -7.953 -7.312 5.444 1.00 0.00 C ATOM 61 C GLY A 7 -8.390 -6.141 4.586 1.00 0.00 C ATOM 62 O GLY A 7 -8.985 -6.328 3.525 1.00 0.00 O ATOM 0 HA2 GLY A 7 -8.444 -7.250 6.415 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.880 -7.246 5.624 1.00 0.00 H new ATOM 66 N ARG A 8 -8.094 -4.930 5.046 1.00 0.00 N ATOM 67 CA ARG A 8 -8.462 -3.724 4.315 1.00 0.00 C ATOM 68 C ARG A 8 -7.524 -3.496 3.133 1.00 0.00 C ATOM 69 O ARG A 8 -6.389 -3.974 3.127 1.00 0.00 O ATOM 70 CB ARG A 8 -8.433 -2.509 5.244 1.00 0.00 C ATOM 71 CG ARG A 8 -9.716 -2.317 6.037 1.00 0.00 C ATOM 72 CD ARG A 8 -10.847 -1.816 5.153 1.00 0.00 C ATOM 73 NE ARG A 8 -11.597 -2.913 4.549 1.00 0.00 N ATOM 74 CZ ARG A 8 -12.467 -2.751 3.558 1.00 0.00 C ATOM 75 NH1 ARG A 8 -12.694 -1.543 3.062 1.00 0.00 N ATOM 76 NH2 ARG A 8 -13.111 -3.799 3.061 1.00 0.00 N ATOM 0 H ARG A 8 -7.600 -4.758 5.922 1.00 0.00 H new ATOM 0 HA ARG A 8 -9.474 -3.857 3.933 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -7.599 -2.613 5.938 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -8.245 -1.614 4.651 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -10.005 -3.261 6.499 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -9.543 -1.607 6.845 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -11.522 -1.198 5.744 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -10.439 -1.180 4.367 1.00 0.00 H new ATOM 0 HE ARG A 8 -11.445 -3.856 4.907 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -12.200 -0.735 3.441 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -13.362 -1.421 2.301 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -12.938 -4.730 3.440 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -13.779 -3.673 2.300 1.00 0.00 H new ATOM 90 N LEU A 9 -8.005 -2.765 2.134 1.00 0.00 N ATOM 91 CA LEU A 9 -7.210 -2.474 0.946 1.00 0.00 C ATOM 92 C LEU A 9 -6.925 -0.980 0.834 1.00 0.00 C ATOM 93 O LEU A 9 -7.504 -0.171 1.561 1.00 0.00 O ATOM 94 CB LEU A 9 -7.935 -2.963 -0.309 1.00 0.00 C ATOM 95 CG LEU A 9 -7.942 -4.475 -0.534 1.00 0.00 C ATOM 96 CD1 LEU A 9 -6.555 -4.964 -0.917 1.00 0.00 C ATOM 97 CD2 LEU A 9 -8.440 -5.197 0.710 1.00 0.00 C ATOM 0 H LEU A 9 -8.942 -2.363 2.123 1.00 0.00 H new ATOM 0 HA LEU A 9 -6.260 -3.000 1.037 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -8.968 -2.618 -0.265 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.477 -2.489 -1.177 1.00 0.00 H new ATOM 0 HG LEU A 9 -8.623 -4.698 -1.356 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -6.580 -6.042 -1.073 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.236 -4.472 -1.836 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.853 -4.729 -0.117 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -8.438 -6.272 0.532 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -7.785 -4.967 1.551 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -9.454 -4.869 0.940 1.00 0.00 H new ATOM 109 N CYS A 10 -6.033 -0.620 -0.082 1.00 0.00 N ATOM 110 CA CYS A 10 -5.673 0.778 -0.291 1.00 0.00 C ATOM 111 C CYS A 10 -4.818 0.937 -1.544 1.00 0.00 C ATOM 112 O CYS A 10 -4.268 -0.035 -2.062 1.00 0.00 O ATOM 113 CB CYS A 10 -4.921 1.320 0.926 1.00 0.00 C ATOM 114 SG CYS A 10 -3.622 0.223 1.540 1.00 0.00 S ATOM 0 H CYS A 10 -5.546 -1.277 -0.692 1.00 0.00 H new ATOM 0 HA CYS A 10 -6.592 1.348 -0.425 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.477 2.281 0.667 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.635 1.504 1.728 1.00 0.00 H new ATOM 0 HG CYS A 10 -3.764 -0.956 1.011 1.00 0.00 H new ATOM 120 N LYS A 11 -4.712 2.170 -2.028 1.00 0.00 N ATOM 121 CA LYS A 11 -3.925 2.459 -3.221 1.00 0.00 C ATOM 122 C LYS A 11 -2.837 3.485 -2.920 1.00 0.00 C ATOM 123 O LYS A 11 -3.110 4.547 -2.361 1.00 0.00 O ATOM 124 CB LYS A 11 -4.830 2.974 -4.342 1.00 0.00 C ATOM 125 CG LYS A 11 -4.074 3.656 -5.470 1.00 0.00 C ATOM 126 CD LYS A 11 -4.900 3.705 -6.744 1.00 0.00 C ATOM 127 CE LYS A 11 -6.236 4.395 -6.517 1.00 0.00 C ATOM 128 NZ LYS A 11 -6.910 4.736 -7.801 1.00 0.00 N ATOM 0 H LYS A 11 -5.162 2.986 -1.612 1.00 0.00 H new ATOM 0 HA LYS A 11 -3.448 1.534 -3.544 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.399 2.139 -4.750 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.550 3.676 -3.922 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -3.806 4.669 -5.170 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.142 3.123 -5.659 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.344 4.233 -7.519 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.070 2.692 -7.108 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.884 3.746 -5.928 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.081 5.304 -5.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -7.817 5.205 -7.603 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -6.303 5.375 -8.353 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.081 3.866 -8.345 1.00 0.00 H new ATOM 142 N ALA A 12 -1.604 3.161 -3.295 1.00 0.00 N ATOM 143 CA ALA A 12 -0.476 4.056 -3.069 1.00 0.00 C ATOM 144 C ALA A 12 -0.517 5.244 -4.023 1.00 0.00 C ATOM 145 O ALA A 12 -0.228 5.108 -5.213 1.00 0.00 O ATOM 146 CB ALA A 12 0.836 3.300 -3.220 1.00 0.00 C ATOM 0 H ALA A 12 -1.361 2.285 -3.757 1.00 0.00 H new ATOM 0 HA ALA A 12 -0.547 4.439 -2.051 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.670 3.981 -3.049 1.00 0.00 H new ATOM 0 HB2 ALA A 12 0.874 2.489 -2.493 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.905 2.888 -4.227 1.00 0.00 H new ATOM 152 N LEU A 13 -0.880 6.408 -3.496 1.00 0.00 N ATOM 153 CA LEU A 13 -0.960 7.621 -4.302 1.00 0.00 C ATOM 154 C LEU A 13 0.429 8.081 -4.734 1.00 0.00 C ATOM 155 O LEU A 13 0.622 8.531 -5.864 1.00 0.00 O ATOM 156 CB LEU A 13 -1.656 8.734 -3.517 1.00 0.00 C ATOM 157 CG LEU A 13 -2.978 8.357 -2.848 1.00 0.00 C ATOM 158 CD1 LEU A 13 -3.494 9.508 -1.998 1.00 0.00 C ATOM 159 CD2 LEU A 13 -4.011 7.959 -3.893 1.00 0.00 C ATOM 0 H LEU A 13 -1.124 6.538 -2.514 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.542 7.396 -5.195 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.971 9.092 -2.748 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.839 9.569 -4.194 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.801 7.501 -2.196 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -4.436 9.221 -1.530 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.763 9.746 -1.226 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -3.654 10.383 -2.628 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -4.945 7.694 -3.398 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.184 8.795 -4.571 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.645 7.103 -4.459 1.00 0.00 H new ATOM 171 N TYR A 14 1.394 7.962 -3.829 1.00 0.00 N ATOM 172 CA TYR A 14 2.765 8.366 -4.116 1.00 0.00 C ATOM 173 C TYR A 14 3.739 7.227 -3.829 1.00 0.00 C ATOM 174 O TYR A 14 3.601 6.512 -2.836 1.00 0.00 O ATOM 175 CB TYR A 14 3.141 9.595 -3.288 1.00 0.00 C ATOM 176 CG TYR A 14 2.013 10.590 -3.133 1.00 0.00 C ATOM 177 CD1 TYR A 14 0.946 10.333 -2.281 1.00 0.00 C ATOM 178 CD2 TYR A 14 2.015 11.787 -3.838 1.00 0.00 C ATOM 179 CE1 TYR A 14 -0.087 11.238 -2.137 1.00 0.00 C ATOM 180 CE2 TYR A 14 0.986 12.699 -3.700 1.00 0.00 C ATOM 181 CZ TYR A 14 -0.062 12.420 -2.848 1.00 0.00 C ATOM 182 OH TYR A 14 -1.089 13.325 -2.707 1.00 0.00 O ATOM 0 H TYR A 14 1.252 7.589 -2.890 1.00 0.00 H new ATOM 0 HA TYR A 14 2.829 8.617 -5.175 1.00 0.00 H new ATOM 0 HB2 TYR A 14 3.466 9.271 -2.300 1.00 0.00 H new ATOM 0 HB3 TYR A 14 3.991 10.092 -3.756 1.00 0.00 H new ATOM 0 HD1 TYR A 14 0.924 9.409 -1.722 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.835 12.009 -4.505 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.910 11.022 -1.472 1.00 0.00 H new ATOM 0 HE2 TYR A 14 1.002 13.625 -4.256 1.00 0.00 H new ATOM 0 HH TYR A 14 -0.918 14.105 -3.276 1.00 0.00 H new ATOM 192 N SER A 15 4.725 7.065 -4.705 1.00 0.00 N ATOM 193 CA SER A 15 5.722 6.013 -4.549 1.00 0.00 C ATOM 194 C SER A 15 6.608 6.279 -3.336 1.00 0.00 C ATOM 195 O SER A 15 7.167 7.366 -3.188 1.00 0.00 O ATOM 196 CB SER A 15 6.583 5.905 -5.809 1.00 0.00 C ATOM 197 OG SER A 15 7.321 7.094 -6.026 1.00 0.00 O ATOM 0 H SER A 15 4.855 7.649 -5.531 1.00 0.00 H new ATOM 0 HA SER A 15 5.197 5.070 -4.394 1.00 0.00 H new ATOM 0 HB2 SER A 15 7.267 5.061 -5.715 1.00 0.00 H new ATOM 0 HB3 SER A 15 5.947 5.705 -6.672 1.00 0.00 H new ATOM 0 HG SER A 15 7.365 7.608 -5.193 1.00 0.00 H new ATOM 203 N PHE A 16 6.731 5.278 -2.470 1.00 0.00 N ATOM 204 CA PHE A 16 7.548 5.403 -1.268 1.00 0.00 C ATOM 205 C PHE A 16 8.794 4.528 -1.365 1.00 0.00 C ATOM 206 O PHE A 16 8.737 3.402 -1.858 1.00 0.00 O ATOM 207 CB PHE A 16 6.734 5.018 -0.031 1.00 0.00 C ATOM 208 CG PHE A 16 7.442 5.300 1.263 1.00 0.00 C ATOM 209 CD1 PHE A 16 7.870 6.582 1.569 1.00 0.00 C ATOM 210 CD2 PHE A 16 7.680 4.284 2.174 1.00 0.00 C ATOM 211 CE1 PHE A 16 8.521 6.845 2.759 1.00 0.00 C ATOM 212 CE2 PHE A 16 8.330 4.541 3.366 1.00 0.00 C ATOM 213 CZ PHE A 16 8.752 5.823 3.659 1.00 0.00 C ATOM 0 H PHE A 16 6.276 4.372 -2.578 1.00 0.00 H new ATOM 0 HA PHE A 16 7.862 6.443 -1.178 1.00 0.00 H new ATOM 0 HB2 PHE A 16 5.789 5.560 -0.045 1.00 0.00 H new ATOM 0 HB3 PHE A 16 6.493 3.956 -0.080 1.00 0.00 H new ATOM 0 HD1 PHE A 16 7.693 7.385 0.869 1.00 0.00 H new ATOM 0 HD2 PHE A 16 7.354 3.279 1.950 1.00 0.00 H new ATOM 0 HE1 PHE A 16 8.849 7.849 2.985 1.00 0.00 H new ATOM 0 HE2 PHE A 16 8.508 3.740 4.068 1.00 0.00 H new ATOM 0 HZ PHE A 16 9.261 6.026 4.589 1.00 0.00 H new ATOM 223 N GLN A 17 9.918 5.055 -0.891 1.00 0.00 N ATOM 224 CA GLN A 17 11.179 4.323 -0.924 1.00 0.00 C ATOM 225 C GLN A 17 11.562 3.834 0.469 1.00 0.00 C ATOM 226 O GLN A 17 12.264 4.524 1.207 1.00 0.00 O ATOM 227 CB GLN A 17 12.291 5.207 -1.491 1.00 0.00 C ATOM 228 CG GLN A 17 13.468 4.421 -2.048 1.00 0.00 C ATOM 229 CD GLN A 17 14.279 5.218 -3.051 1.00 0.00 C ATOM 230 OE1 GLN A 17 14.114 5.064 -4.262 1.00 0.00 O ATOM 231 NE2 GLN A 17 15.161 6.075 -2.552 1.00 0.00 N ATOM 0 H GLN A 17 9.982 5.986 -0.479 1.00 0.00 H new ATOM 0 HA GLN A 17 11.049 3.455 -1.570 1.00 0.00 H new ATOM 0 HB2 GLN A 17 11.878 5.835 -2.280 1.00 0.00 H new ATOM 0 HB3 GLN A 17 12.649 5.874 -0.707 1.00 0.00 H new ATOM 0 HG2 GLN A 17 14.115 4.112 -1.227 1.00 0.00 H new ATOM 0 HG3 GLN A 17 13.100 3.512 -2.524 1.00 0.00 H new ATOM 0 HE21 GLN A 17 15.264 6.170 -1.542 1.00 0.00 H new ATOM 0 HE22 GLN A 17 15.735 6.639 -3.179 1.00 0.00 H new ATOM 240 N ALA A 18 11.095 2.641 0.821 1.00 0.00 N ATOM 241 CA ALA A 18 11.390 2.060 2.125 1.00 0.00 C ATOM 242 C ALA A 18 12.877 2.159 2.446 1.00 0.00 C ATOM 243 O ALA A 18 13.692 1.423 1.891 1.00 0.00 O ATOM 244 CB ALA A 18 10.934 0.609 2.171 1.00 0.00 C ATOM 0 H ALA A 18 10.511 2.058 0.222 1.00 0.00 H new ATOM 0 HA ALA A 18 10.844 2.626 2.880 1.00 0.00 H new ATOM 0 HB1 ALA A 18 11.160 0.187 3.150 1.00 0.00 H new ATOM 0 HB2 ALA A 18 9.860 0.559 1.994 1.00 0.00 H new ATOM 0 HB3 ALA A 18 11.455 0.039 1.401 1.00 0.00 H new ATOM 250 N ARG A 19 13.223 3.075 3.346 1.00 0.00 N ATOM 251 CA ARG A 19 14.613 3.272 3.739 1.00 0.00 C ATOM 252 C ARG A 19 15.261 1.946 4.127 1.00 0.00 C ATOM 253 O ARG A 19 16.322 1.591 3.616 1.00 0.00 O ATOM 254 CB ARG A 19 14.699 4.256 4.908 1.00 0.00 C ATOM 255 CG ARG A 19 16.061 4.916 5.048 1.00 0.00 C ATOM 256 CD ARG A 19 16.152 5.741 6.322 1.00 0.00 C ATOM 257 NE ARG A 19 17.105 6.840 6.196 1.00 0.00 N ATOM 258 CZ ARG A 19 18.421 6.668 6.138 1.00 0.00 C ATOM 259 NH1 ARG A 19 18.937 5.448 6.194 1.00 0.00 N ATOM 260 NH2 ARG A 19 19.224 7.719 6.023 1.00 0.00 N ATOM 0 H ARG A 19 12.560 3.692 3.816 1.00 0.00 H new ATOM 0 HA ARG A 19 15.152 3.684 2.886 1.00 0.00 H new ATOM 0 HB2 ARG A 19 13.942 5.029 4.778 1.00 0.00 H new ATOM 0 HB3 ARG A 19 14.462 3.730 5.833 1.00 0.00 H new ATOM 0 HG2 ARG A 19 16.838 4.152 5.052 1.00 0.00 H new ATOM 0 HG3 ARG A 19 16.247 5.555 4.185 1.00 0.00 H new ATOM 0 HD2 ARG A 19 15.168 6.141 6.566 1.00 0.00 H new ATOM 0 HD3 ARG A 19 16.449 5.097 7.150 1.00 0.00 H new ATOM 0 HE ARG A 19 16.740 7.792 6.150 1.00 0.00 H new ATOM 0 HH11 ARG A 19 18.323 4.638 6.282 1.00 0.00 H new ATOM 0 HH12 ARG A 19 19.948 5.319 6.149 1.00 0.00 H new ATOM 0 HH21 ARG A 19 18.831 8.659 5.979 1.00 0.00 H new ATOM 0 HH22 ARG A 19 20.234 7.586 5.979 1.00 0.00 H new ATOM 274 N GLN A 20 14.615 1.221 5.034 1.00 0.00 N ATOM 275 CA GLN A 20 15.130 -0.065 5.491 1.00 0.00 C ATOM 276 C GLN A 20 14.045 -1.135 5.439 1.00 0.00 C ATOM 277 O GLN A 20 12.876 -0.837 5.194 1.00 0.00 O ATOM 278 CB GLN A 20 15.675 0.057 6.915 1.00 0.00 C ATOM 279 CG GLN A 20 16.784 1.087 7.056 1.00 0.00 C ATOM 280 CD GLN A 20 17.342 1.155 8.464 1.00 0.00 C ATOM 281 OE1 GLN A 20 16.950 0.381 9.338 1.00 0.00 O ATOM 282 NE2 GLN A 20 18.264 2.084 8.692 1.00 0.00 N ATOM 0 H GLN A 20 13.735 1.501 5.467 1.00 0.00 H new ATOM 0 HA GLN A 20 15.940 -0.362 4.824 1.00 0.00 H new ATOM 0 HB2 GLN A 20 14.858 0.321 7.586 1.00 0.00 H new ATOM 0 HB3 GLN A 20 16.050 -0.915 7.236 1.00 0.00 H new ATOM 0 HG2 GLN A 20 17.589 0.846 6.362 1.00 0.00 H new ATOM 0 HG3 GLN A 20 16.402 2.068 6.773 1.00 0.00 H new ATOM 0 HE21 GLN A 20 18.560 2.705 7.939 1.00 0.00 H new ATOM 0 HE22 GLN A 20 18.676 2.177 9.620 1.00 0.00 H new ATOM 291 N ASP A 21 14.440 -2.382 5.671 1.00 0.00 N ATOM 292 CA ASP A 21 13.501 -3.498 5.651 1.00 0.00 C ATOM 293 C ASP A 21 12.236 -3.157 6.433 1.00 0.00 C ATOM 294 O ASP A 21 11.122 -3.367 5.953 1.00 0.00 O ATOM 295 CB ASP A 21 14.154 -4.752 6.234 1.00 0.00 C ATOM 296 CG ASP A 21 14.423 -4.627 7.721 1.00 0.00 C ATOM 297 OD1 ASP A 21 14.811 -3.525 8.162 1.00 0.00 O ATOM 298 OD2 ASP A 21 14.248 -5.631 8.442 1.00 0.00 O ATOM 0 H ASP A 21 15.404 -2.646 5.875 1.00 0.00 H new ATOM 0 HA ASP A 21 13.225 -3.691 4.614 1.00 0.00 H new ATOM 0 HB2 ASP A 21 13.507 -5.611 6.056 1.00 0.00 H new ATOM 0 HB3 ASP A 21 15.092 -4.945 5.713 1.00 0.00 H new ATOM 303 N ASP A 22 12.416 -2.633 7.640 1.00 0.00 N ATOM 304 CA ASP A 22 11.290 -2.263 8.490 1.00 0.00 C ATOM 305 C ASP A 22 10.188 -1.598 7.671 1.00 0.00 C ATOM 306 O ASP A 22 9.017 -1.961 7.779 1.00 0.00 O ATOM 307 CB ASP A 22 11.751 -1.324 9.605 1.00 0.00 C ATOM 308 CG ASP A 22 12.493 -2.055 10.707 1.00 0.00 C ATOM 309 OD1 ASP A 22 13.461 -2.778 10.392 1.00 0.00 O ATOM 310 OD2 ASP A 22 12.106 -1.903 11.884 1.00 0.00 O ATOM 0 H ASP A 22 13.332 -2.455 8.052 1.00 0.00 H new ATOM 0 HA ASP A 22 10.889 -3.173 8.936 1.00 0.00 H new ATOM 0 HB2 ASP A 22 12.398 -0.554 9.184 1.00 0.00 H new ATOM 0 HB3 ASP A 22 10.885 -0.816 10.029 1.00 0.00 H new ATOM 315 N GLU A 23 10.571 -0.621 6.854 1.00 0.00 N ATOM 316 CA GLU A 23 9.614 0.095 6.020 1.00 0.00 C ATOM 317 C GLU A 23 9.183 -0.758 4.831 1.00 0.00 C ATOM 318 O GLU A 23 9.714 -1.848 4.609 1.00 0.00 O ATOM 319 CB GLU A 23 10.220 1.410 5.525 1.00 0.00 C ATOM 320 CG GLU A 23 10.360 2.463 6.611 1.00 0.00 C ATOM 321 CD GLU A 23 11.367 2.074 7.675 1.00 0.00 C ATOM 322 OE1 GLU A 23 12.416 1.499 7.318 1.00 0.00 O ATOM 323 OE2 GLU A 23 11.106 2.345 8.866 1.00 0.00 O ATOM 0 H GLU A 23 11.536 -0.308 6.753 1.00 0.00 H new ATOM 0 HA GLU A 23 8.735 0.313 6.626 1.00 0.00 H new ATOM 0 HB2 GLU A 23 11.202 1.209 5.097 1.00 0.00 H new ATOM 0 HB3 GLU A 23 9.598 1.808 4.723 1.00 0.00 H new ATOM 0 HG2 GLU A 23 10.662 3.408 6.159 1.00 0.00 H new ATOM 0 HG3 GLU A 23 9.389 2.629 7.078 1.00 0.00 H new ATOM 330 N LEU A 24 8.218 -0.256 4.069 1.00 0.00 N ATOM 331 CA LEU A 24 7.714 -0.972 2.902 1.00 0.00 C ATOM 332 C LEU A 24 7.700 -0.068 1.673 1.00 0.00 C ATOM 333 O LEU A 24 7.249 1.075 1.736 1.00 0.00 O ATOM 334 CB LEU A 24 6.306 -1.503 3.174 1.00 0.00 C ATOM 335 CG LEU A 24 5.918 -2.785 2.436 1.00 0.00 C ATOM 336 CD1 LEU A 24 4.721 -3.444 3.104 1.00 0.00 C ATOM 337 CD2 LEU A 24 5.618 -2.489 0.973 1.00 0.00 C ATOM 0 H LEU A 24 7.769 0.644 4.238 1.00 0.00 H new ATOM 0 HA LEU A 24 8.381 -1.812 2.706 1.00 0.00 H new ATOM 0 HB2 LEU A 24 6.207 -1.680 4.245 1.00 0.00 H new ATOM 0 HB3 LEU A 24 5.589 -0.725 2.911 1.00 0.00 H new ATOM 0 HG LEU A 24 6.760 -3.476 2.481 1.00 0.00 H new ATOM 0 HD11 LEU A 24 4.459 -4.355 2.565 1.00 0.00 H new ATOM 0 HD12 LEU A 24 4.971 -3.692 4.136 1.00 0.00 H new ATOM 0 HD13 LEU A 24 3.874 -2.758 3.091 1.00 0.00 H new ATOM 0 HD21 LEU A 24 5.344 -3.413 0.464 1.00 0.00 H new ATOM 0 HD22 LEU A 24 4.793 -1.780 0.907 1.00 0.00 H new ATOM 0 HD23 LEU A 24 6.502 -2.062 0.499 1.00 0.00 H new ATOM 349 N ASN A 25 8.196 -0.590 0.555 1.00 0.00 N ATOM 350 CA ASN A 25 8.239 0.170 -0.689 1.00 0.00 C ATOM 351 C ASN A 25 6.863 0.218 -1.345 1.00 0.00 C ATOM 352 O ASN A 25 6.103 -0.750 -1.292 1.00 0.00 O ATOM 353 CB ASN A 25 9.254 -0.449 -1.653 1.00 0.00 C ATOM 354 CG ASN A 25 9.581 0.469 -2.815 1.00 0.00 C ATOM 355 OD1 ASN A 25 8.999 0.355 -3.894 1.00 0.00 O ATOM 356 ND2 ASN A 25 10.517 1.386 -2.599 1.00 0.00 N ATOM 0 H ASN A 25 8.573 -1.535 0.485 1.00 0.00 H new ATOM 0 HA ASN A 25 8.545 1.189 -0.453 1.00 0.00 H new ATOM 0 HB2 ASN A 25 10.170 -0.684 -1.111 1.00 0.00 H new ATOM 0 HB3 ASN A 25 8.860 -1.390 -2.037 1.00 0.00 H new ATOM 0 HD21 ASN A 25 10.780 2.032 -3.343 1.00 0.00 H new ATOM 0 HD22 ASN A 25 10.973 1.444 -1.689 1.00 0.00 H new ATOM 363 N LEU A 26 6.548 1.351 -1.962 1.00 0.00 N ATOM 364 CA LEU A 26 5.262 1.527 -2.630 1.00 0.00 C ATOM 365 C LEU A 26 5.436 2.241 -3.966 1.00 0.00 C ATOM 366 O LEU A 26 6.271 3.135 -4.099 1.00 0.00 O ATOM 367 CB LEU A 26 4.306 2.319 -1.736 1.00 0.00 C ATOM 368 CG LEU A 26 4.146 1.806 -0.305 1.00 0.00 C ATOM 369 CD1 LEU A 26 3.568 2.892 0.590 1.00 0.00 C ATOM 370 CD2 LEU A 26 3.265 0.566 -0.277 1.00 0.00 C ATOM 0 H LEU A 26 7.165 2.162 -2.014 1.00 0.00 H new ATOM 0 HA LEU A 26 4.840 0.540 -2.819 1.00 0.00 H new ATOM 0 HB2 LEU A 26 4.652 3.352 -1.694 1.00 0.00 H new ATOM 0 HB3 LEU A 26 3.324 2.330 -2.209 1.00 0.00 H new ATOM 0 HG LEU A 26 5.131 1.536 0.075 1.00 0.00 H new ATOM 0 HD11 LEU A 26 3.461 2.509 1.605 1.00 0.00 H new ATOM 0 HD12 LEU A 26 4.237 3.753 0.596 1.00 0.00 H new ATOM 0 HD13 LEU A 26 2.591 3.194 0.212 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.163 0.215 0.750 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.281 0.810 -0.677 1.00 0.00 H new ATOM 0 HD23 LEU A 26 3.719 -0.217 -0.884 1.00 0.00 H new ATOM 382 N GLU A 27 4.640 1.841 -4.953 1.00 0.00 N ATOM 383 CA GLU A 27 4.705 2.445 -6.279 1.00 0.00 C ATOM 384 C GLU A 27 3.370 3.081 -6.654 1.00 0.00 C ATOM 385 O GLU A 27 2.306 2.574 -6.298 1.00 0.00 O ATOM 386 CB GLU A 27 5.093 1.395 -7.323 1.00 0.00 C ATOM 387 CG GLU A 27 4.951 1.880 -8.756 1.00 0.00 C ATOM 388 CD GLU A 27 6.163 2.656 -9.232 1.00 0.00 C ATOM 389 OE1 GLU A 27 7.283 2.106 -9.166 1.00 0.00 O ATOM 390 OE2 GLU A 27 5.994 3.813 -9.671 1.00 0.00 O ATOM 0 H GLU A 27 3.943 1.102 -4.860 1.00 0.00 H new ATOM 0 HA GLU A 27 5.466 3.225 -6.258 1.00 0.00 H new ATOM 0 HB2 GLU A 27 6.125 1.089 -7.152 1.00 0.00 H new ATOM 0 HB3 GLU A 27 4.472 0.510 -7.185 1.00 0.00 H new ATOM 0 HG2 GLU A 27 4.792 1.024 -9.411 1.00 0.00 H new ATOM 0 HG3 GLU A 27 4.066 2.511 -8.836 1.00 0.00 H new ATOM 397 N LYS A 28 3.434 4.196 -7.374 1.00 0.00 N ATOM 398 CA LYS A 28 2.232 4.903 -7.798 1.00 0.00 C ATOM 399 C LYS A 28 1.251 3.951 -8.475 1.00 0.00 C ATOM 400 O LYS A 28 1.502 3.465 -9.576 1.00 0.00 O ATOM 401 CB LYS A 28 2.596 6.041 -8.755 1.00 0.00 C ATOM 402 CG LYS A 28 1.390 6.715 -9.386 1.00 0.00 C ATOM 403 CD LYS A 28 1.673 8.171 -9.714 1.00 0.00 C ATOM 404 CE LYS A 28 1.623 9.043 -8.469 1.00 0.00 C ATOM 405 NZ LYS A 28 0.240 9.509 -8.173 1.00 0.00 N ATOM 0 H LYS A 28 4.306 4.629 -7.676 1.00 0.00 H new ATOM 0 HA LYS A 28 1.754 5.320 -6.911 1.00 0.00 H new ATOM 0 HB2 LYS A 28 3.177 6.788 -8.214 1.00 0.00 H new ATOM 0 HB3 LYS A 28 3.237 5.649 -9.545 1.00 0.00 H new ATOM 0 HG2 LYS A 28 1.110 6.184 -10.296 1.00 0.00 H new ATOM 0 HG3 LYS A 28 0.540 6.653 -8.706 1.00 0.00 H new ATOM 0 HD2 LYS A 28 2.655 8.256 -10.180 1.00 0.00 H new ATOM 0 HD3 LYS A 28 0.944 8.530 -10.440 1.00 0.00 H new ATOM 0 HE2 LYS A 28 2.007 8.482 -7.617 1.00 0.00 H new ATOM 0 HE3 LYS A 28 2.276 9.905 -8.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 0.176 10.534 -8.337 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -0.433 9.016 -8.794 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 0.009 9.303 -7.180 1.00 0.00 H new ATOM 419 N GLY A 29 0.131 3.691 -7.807 1.00 0.00 N ATOM 420 CA GLY A 29 -0.872 2.799 -8.361 1.00 0.00 C ATOM 421 C GLY A 29 -0.675 1.362 -7.921 1.00 0.00 C ATOM 422 O GLY A 29 -0.889 0.432 -8.700 1.00 0.00 O ATOM 0 H GLY A 29 -0.100 4.081 -6.893 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -1.863 3.137 -8.056 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -0.839 2.851 -9.449 1.00 0.00 H new ATOM 426 N ASP A 30 -0.265 1.178 -6.671 1.00 0.00 N ATOM 427 CA ASP A 30 -0.038 -0.157 -6.129 1.00 0.00 C ATOM 428 C ASP A 30 -1.018 -0.458 -4.999 1.00 0.00 C ATOM 429 O ASP A 30 -1.135 0.312 -4.045 1.00 0.00 O ATOM 430 CB ASP A 30 1.399 -0.288 -5.623 1.00 0.00 C ATOM 431 CG ASP A 30 2.356 -0.740 -6.708 1.00 0.00 C ATOM 432 OD1 ASP A 30 2.147 -0.360 -7.879 1.00 0.00 O ATOM 433 OD2 ASP A 30 3.313 -1.476 -6.387 1.00 0.00 O ATOM 0 H ASP A 30 -0.083 1.936 -6.014 1.00 0.00 H new ATOM 0 HA ASP A 30 -0.200 -0.880 -6.929 1.00 0.00 H new ATOM 0 HB2 ASP A 30 1.731 0.672 -5.227 1.00 0.00 H new ATOM 0 HB3 ASP A 30 1.427 -1.000 -4.798 1.00 0.00 H new ATOM 438 N ILE A 31 -1.720 -1.580 -5.114 1.00 0.00 N ATOM 439 CA ILE A 31 -2.689 -1.982 -4.103 1.00 0.00 C ATOM 440 C ILE A 31 -2.015 -2.750 -2.970 1.00 0.00 C ATOM 441 O ILE A 31 -1.464 -3.831 -3.181 1.00 0.00 O ATOM 442 CB ILE A 31 -3.805 -2.855 -4.707 1.00 0.00 C ATOM 443 CG1 ILE A 31 -4.528 -2.096 -5.822 1.00 0.00 C ATOM 444 CG2 ILE A 31 -4.786 -3.283 -3.626 1.00 0.00 C ATOM 445 CD1 ILE A 31 -5.059 -0.747 -5.388 1.00 0.00 C ATOM 0 H ILE A 31 -1.636 -2.227 -5.898 1.00 0.00 H new ATOM 0 HA ILE A 31 -3.129 -1.067 -3.707 1.00 0.00 H new ATOM 0 HB ILE A 31 -3.355 -3.750 -5.136 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -3.843 -1.956 -6.659 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -5.356 -2.704 -6.186 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -5.569 -3.899 -4.068 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -4.260 -3.857 -2.864 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -5.234 -2.400 -3.170 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -5.559 -0.265 -6.228 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -5.769 -0.881 -4.572 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -4.232 -0.122 -5.051 1.00 0.00 H new ATOM 457 N VAL A 32 -2.065 -2.186 -1.768 1.00 0.00 N ATOM 458 CA VAL A 32 -1.463 -2.819 -0.601 1.00 0.00 C ATOM 459 C VAL A 32 -2.529 -3.393 0.325 1.00 0.00 C ATOM 460 O VAL A 32 -3.535 -2.742 0.609 1.00 0.00 O ATOM 461 CB VAL A 32 -0.593 -1.824 0.191 1.00 0.00 C ATOM 462 CG1 VAL A 32 0.121 -2.530 1.333 1.00 0.00 C ATOM 463 CG2 VAL A 32 0.404 -1.138 -0.731 1.00 0.00 C ATOM 0 H VAL A 32 -2.516 -1.292 -1.577 1.00 0.00 H new ATOM 0 HA VAL A 32 -0.833 -3.628 -0.970 1.00 0.00 H new ATOM 0 HB VAL A 32 -1.242 -1.060 0.619 1.00 0.00 H new ATOM 0 HG11 VAL A 32 0.730 -1.811 1.881 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -0.615 -2.969 2.006 1.00 0.00 H new ATOM 0 HG13 VAL A 32 0.760 -3.316 0.932 1.00 0.00 H new ATOM 0 HG21 VAL A 32 1.010 -0.439 -0.155 1.00 0.00 H new ATOM 0 HG22 VAL A 32 1.050 -1.887 -1.189 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -0.133 -0.597 -1.510 1.00 0.00 H new ATOM 473 N ILE A 33 -2.302 -4.616 0.793 1.00 0.00 N ATOM 474 CA ILE A 33 -3.243 -5.278 1.688 1.00 0.00 C ATOM 475 C ILE A 33 -3.044 -4.821 3.129 1.00 0.00 C ATOM 476 O ILE A 33 -2.125 -5.273 3.813 1.00 0.00 O ATOM 477 CB ILE A 33 -3.100 -6.810 1.622 1.00 0.00 C ATOM 478 CG1 ILE A 33 -3.305 -7.302 0.188 1.00 0.00 C ATOM 479 CG2 ILE A 33 -4.093 -7.475 2.563 1.00 0.00 C ATOM 480 CD1 ILE A 33 -2.768 -8.695 -0.055 1.00 0.00 C ATOM 0 H ILE A 33 -1.475 -5.168 0.567 1.00 0.00 H new ATOM 0 HA ILE A 33 -4.244 -5.001 1.356 1.00 0.00 H new ATOM 0 HB ILE A 33 -2.092 -7.080 1.938 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -4.370 -7.286 -0.044 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -2.819 -6.609 -0.498 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -3.980 -8.558 2.505 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -3.904 -7.144 3.584 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -5.108 -7.200 2.275 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -2.948 -8.979 -1.092 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -1.697 -8.712 0.145 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -3.272 -9.400 0.606 1.00 0.00 H new ATOM 492 N ILE A 34 -3.913 -3.925 3.585 1.00 0.00 N ATOM 493 CA ILE A 34 -3.834 -3.409 4.946 1.00 0.00 C ATOM 494 C ILE A 34 -4.043 -4.522 5.968 1.00 0.00 C ATOM 495 O ILE A 34 -5.099 -5.155 6.005 1.00 0.00 O ATOM 496 CB ILE A 34 -4.876 -2.302 5.189 1.00 0.00 C ATOM 497 CG1 ILE A 34 -4.634 -1.126 4.240 1.00 0.00 C ATOM 498 CG2 ILE A 34 -4.828 -1.838 6.638 1.00 0.00 C ATOM 499 CD1 ILE A 34 -5.680 -0.039 4.346 1.00 0.00 C ATOM 0 H ILE A 34 -4.680 -3.542 3.032 1.00 0.00 H new ATOM 0 HA ILE A 34 -2.835 -2.990 5.068 1.00 0.00 H new ATOM 0 HB ILE A 34 -5.868 -2.708 4.990 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.654 -0.697 4.448 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.609 -1.496 3.215 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -5.570 -1.055 6.794 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -5.044 -2.679 7.297 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.836 -1.447 6.862 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -5.445 0.762 3.645 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -6.660 -0.453 4.109 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -5.690 0.358 5.361 1.00 0.00 H new ATOM 511 N HIS A 35 -3.031 -4.753 6.798 1.00 0.00 N ATOM 512 CA HIS A 35 -3.104 -5.788 7.823 1.00 0.00 C ATOM 513 C HIS A 35 -3.432 -5.182 9.185 1.00 0.00 C ATOM 514 O HIS A 35 -4.364 -5.617 9.860 1.00 0.00 O ATOM 515 CB HIS A 35 -1.784 -6.556 7.898 1.00 0.00 C ATOM 516 CG HIS A 35 -1.694 -7.689 6.923 1.00 0.00 C ATOM 517 ND1 HIS A 35 -2.182 -8.951 7.188 1.00 0.00 N ATOM 518 CD2 HIS A 35 -1.170 -7.744 5.676 1.00 0.00 C ATOM 519 CE1 HIS A 35 -1.960 -9.734 6.147 1.00 0.00 C ATOM 520 NE2 HIS A 35 -1.348 -9.025 5.215 1.00 0.00 N ATOM 0 H HIS A 35 -2.151 -4.238 6.781 1.00 0.00 H new ATOM 0 HA HIS A 35 -3.902 -6.479 7.550 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.961 -5.865 7.717 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.657 -6.946 8.908 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.699 -6.931 5.143 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.232 -10.776 6.071 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -1.055 -9.373 4.302 1.00 0.00 H new ATOM 529 N GLU A 36 -2.659 -4.175 9.580 1.00 0.00 N ATOM 530 CA GLU A 36 -2.867 -3.511 10.862 1.00 0.00 C ATOM 531 C GLU A 36 -2.413 -2.055 10.800 1.00 0.00 C ATOM 532 O GLU A 36 -1.389 -1.737 10.195 1.00 0.00 O ATOM 533 CB GLU A 36 -2.110 -4.246 11.971 1.00 0.00 C ATOM 534 CG GLU A 36 -2.543 -5.692 12.148 1.00 0.00 C ATOM 535 CD GLU A 36 -3.875 -5.818 12.862 1.00 0.00 C ATOM 536 OE1 GLU A 36 -3.899 -5.674 14.102 1.00 0.00 O ATOM 537 OE2 GLU A 36 -4.893 -6.062 12.181 1.00 0.00 O ATOM 0 H GLU A 36 -1.884 -3.802 9.032 1.00 0.00 H new ATOM 0 HA GLU A 36 -3.934 -3.532 11.085 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -1.043 -4.219 11.750 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -2.254 -3.715 12.912 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -2.612 -6.169 11.170 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -1.780 -6.230 12.712 1.00 0.00 H new ATOM 544 N LYS A 37 -3.184 -1.175 11.430 1.00 0.00 N ATOM 545 CA LYS A 37 -2.863 0.247 11.449 1.00 0.00 C ATOM 546 C LYS A 37 -3.007 0.819 12.856 1.00 0.00 C ATOM 547 O LYS A 37 -3.996 1.481 13.170 1.00 0.00 O ATOM 548 CB LYS A 37 -3.773 1.009 10.482 1.00 0.00 C ATOM 549 CG LYS A 37 -3.884 0.360 9.113 1.00 0.00 C ATOM 550 CD LYS A 37 -4.948 1.033 8.262 1.00 0.00 C ATOM 551 CE LYS A 37 -6.333 0.478 8.559 1.00 0.00 C ATOM 552 NZ LYS A 37 -7.010 1.231 9.650 1.00 0.00 N ATOM 0 H LYS A 37 -4.036 -1.422 11.934 1.00 0.00 H new ATOM 0 HA LYS A 37 -1.827 0.364 11.132 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -4.768 1.088 10.919 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -3.395 2.024 10.364 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -2.922 0.415 8.604 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -4.124 -0.697 9.229 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -4.938 2.107 8.447 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -4.716 0.889 7.207 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -6.942 0.520 7.656 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -6.251 -0.572 8.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -7.012 0.658 10.518 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -6.502 2.122 9.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -7.990 1.440 9.371 1.00 0.00 H new ATOM 566 N LYS A 38 -2.014 0.560 13.699 1.00 0.00 N ATOM 567 CA LYS A 38 -2.028 1.050 15.072 1.00 0.00 C ATOM 568 C LYS A 38 -1.290 2.381 15.182 1.00 0.00 C ATOM 569 O LYS A 38 -1.859 3.382 15.617 1.00 0.00 O ATOM 570 CB LYS A 38 -1.390 0.022 16.009 1.00 0.00 C ATOM 571 CG LYS A 38 -1.984 -1.369 15.881 1.00 0.00 C ATOM 572 CD LYS A 38 -1.250 -2.196 14.839 1.00 0.00 C ATOM 573 CE LYS A 38 -1.300 -3.680 15.167 1.00 0.00 C ATOM 574 NZ LYS A 38 -0.241 -4.443 14.451 1.00 0.00 N ATOM 0 H LYS A 38 -1.188 0.013 13.455 1.00 0.00 H new ATOM 0 HA LYS A 38 -3.066 1.205 15.366 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -0.321 -0.029 15.805 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -1.502 0.362 17.038 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -1.939 -1.875 16.846 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -3.037 -1.292 15.610 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -1.694 -2.024 13.858 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -0.211 -1.870 14.780 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -1.183 -3.818 16.242 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -2.279 -4.078 14.899 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -0.598 -5.390 14.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 0.021 -3.939 13.580 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 0.595 -4.534 15.063 1.00 0.00 H new ATOM 588 N GLU A 39 -0.022 2.384 14.784 1.00 0.00 N ATOM 589 CA GLU A 39 0.792 3.593 14.837 1.00 0.00 C ATOM 590 C GLU A 39 0.072 4.764 14.176 1.00 0.00 C ATOM 591 O GLU A 39 -0.996 4.596 13.587 1.00 0.00 O ATOM 592 CB GLU A 39 2.141 3.357 14.153 1.00 0.00 C ATOM 593 CG GLU A 39 3.161 4.449 14.427 1.00 0.00 C ATOM 594 CD GLU A 39 4.587 3.982 14.210 1.00 0.00 C ATOM 595 OE1 GLU A 39 4.922 2.866 14.658 1.00 0.00 O ATOM 596 OE2 GLU A 39 5.369 4.735 13.591 1.00 0.00 O ATOM 0 H GLU A 39 0.464 1.564 14.422 1.00 0.00 H new ATOM 0 HA GLU A 39 0.962 3.839 15.885 1.00 0.00 H new ATOM 0 HB2 GLU A 39 2.546 2.401 14.486 1.00 0.00 H new ATOM 0 HB3 GLU A 39 1.985 3.279 13.077 1.00 0.00 H new ATOM 0 HG2 GLU A 39 2.959 5.301 13.778 1.00 0.00 H new ATOM 0 HG3 GLU A 39 3.049 4.797 15.454 1.00 0.00 H new ATOM 603 N GLU A 40 0.664 5.950 14.278 1.00 0.00 N ATOM 604 CA GLU A 40 0.077 7.149 13.691 1.00 0.00 C ATOM 605 C GLU A 40 0.572 7.352 12.262 1.00 0.00 C ATOM 606 O GLU A 40 1.729 7.704 12.038 1.00 0.00 O ATOM 607 CB GLU A 40 0.416 8.376 14.539 1.00 0.00 C ATOM 608 CG GLU A 40 0.203 8.165 16.028 1.00 0.00 C ATOM 609 CD GLU A 40 -0.060 9.461 16.770 1.00 0.00 C ATOM 610 OE1 GLU A 40 -0.811 10.306 16.240 1.00 0.00 O ATOM 611 OE2 GLU A 40 0.485 9.630 17.881 1.00 0.00 O ATOM 0 H GLU A 40 1.549 6.106 14.761 1.00 0.00 H new ATOM 0 HA GLU A 40 -1.005 7.020 13.668 1.00 0.00 H new ATOM 0 HB2 GLU A 40 1.456 8.651 14.365 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -0.195 9.216 14.209 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -0.638 7.488 16.178 1.00 0.00 H new ATOM 0 HG3 GLU A 40 1.083 7.680 16.452 1.00 0.00 H new ATOM 618 N GLY A 41 -0.315 7.127 11.297 1.00 0.00 N ATOM 619 CA GLY A 41 0.049 7.290 9.902 1.00 0.00 C ATOM 620 C GLY A 41 0.769 6.078 9.345 1.00 0.00 C ATOM 621 O GLY A 41 0.537 5.679 8.204 1.00 0.00 O ATOM 0 H GLY A 41 -1.279 6.835 11.457 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -0.850 7.476 9.315 1.00 0.00 H new ATOM 0 HA3 GLY A 41 0.686 8.168 9.796 1.00 0.00 H new ATOM 625 N TRP A 42 1.646 5.491 10.152 1.00 0.00 N ATOM 626 CA TRP A 42 2.404 4.318 9.732 1.00 0.00 C ATOM 627 C TRP A 42 1.519 3.076 9.714 1.00 0.00 C ATOM 628 O TRP A 42 1.208 2.509 10.762 1.00 0.00 O ATOM 629 CB TRP A 42 3.597 4.096 10.664 1.00 0.00 C ATOM 630 CG TRP A 42 4.565 5.239 10.671 1.00 0.00 C ATOM 631 CD1 TRP A 42 4.502 6.362 11.446 1.00 0.00 C ATOM 632 CD2 TRP A 42 5.741 5.372 9.864 1.00 0.00 C ATOM 633 NE1 TRP A 42 5.568 7.184 11.170 1.00 0.00 N ATOM 634 CE2 TRP A 42 6.343 6.599 10.204 1.00 0.00 C ATOM 635 CE3 TRP A 42 6.344 4.572 8.890 1.00 0.00 C ATOM 636 CZ2 TRP A 42 7.516 7.044 9.602 1.00 0.00 C ATOM 637 CZ3 TRP A 42 7.509 5.015 8.293 1.00 0.00 C ATOM 638 CH2 TRP A 42 8.086 6.241 8.651 1.00 0.00 C ATOM 0 H TRP A 42 1.850 5.808 11.100 1.00 0.00 H new ATOM 0 HA TRP A 42 2.770 4.495 8.721 1.00 0.00 H new ATOM 0 HB2 TRP A 42 3.232 3.932 11.678 1.00 0.00 H new ATOM 0 HB3 TRP A 42 4.120 3.188 10.363 1.00 0.00 H new ATOM 0 HD1 TRP A 42 3.728 6.573 12.169 1.00 0.00 H new ATOM 0 HE1 TRP A 42 5.752 8.084 11.613 1.00 0.00 H new ATOM 0 HE3 TRP A 42 5.908 3.625 8.609 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 7.961 7.989 9.875 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 7.983 4.406 7.538 1.00 0.00 H new ATOM 0 HH2 TRP A 42 8.998 6.558 8.167 1.00 0.00 H new ATOM 649 N TRP A 43 1.118 2.659 8.519 1.00 0.00 N ATOM 650 CA TRP A 43 0.268 1.483 8.366 1.00 0.00 C ATOM 651 C TRP A 43 1.107 0.233 8.122 1.00 0.00 C ATOM 652 O TRP A 43 2.229 0.315 7.621 1.00 0.00 O ATOM 653 CB TRP A 43 -0.715 1.685 7.212 1.00 0.00 C ATOM 654 CG TRP A 43 -1.809 2.660 7.528 1.00 0.00 C ATOM 655 CD1 TRP A 43 -1.898 3.464 8.628 1.00 0.00 C ATOM 656 CD2 TRP A 43 -2.971 2.930 6.736 1.00 0.00 C ATOM 657 NE1 TRP A 43 -3.045 4.219 8.567 1.00 0.00 N ATOM 658 CE2 TRP A 43 -3.720 3.910 7.416 1.00 0.00 C ATOM 659 CE3 TRP A 43 -3.450 2.442 5.518 1.00 0.00 C ATOM 660 CZ2 TRP A 43 -4.921 4.408 6.918 1.00 0.00 C ATOM 661 CZ3 TRP A 43 -4.642 2.936 5.024 1.00 0.00 C ATOM 662 CH2 TRP A 43 -5.366 3.912 5.723 1.00 0.00 C ATOM 0 H TRP A 43 1.367 3.117 7.642 1.00 0.00 H new ATOM 0 HA TRP A 43 -0.292 1.348 9.291 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -0.169 2.034 6.336 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -1.159 0.725 6.949 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -1.174 3.501 9.428 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -3.345 4.899 9.266 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -2.898 1.691 4.972 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -5.481 5.159 7.456 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -5.022 2.564 4.084 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -6.294 4.280 5.310 1.00 0.00 H new ATOM 673 N PHE A 44 0.557 -0.923 8.479 1.00 0.00 N ATOM 674 CA PHE A 44 1.256 -2.190 8.300 1.00 0.00 C ATOM 675 C PHE A 44 0.494 -3.099 7.340 1.00 0.00 C ATOM 676 O PHE A 44 -0.661 -3.448 7.582 1.00 0.00 O ATOM 677 CB PHE A 44 1.440 -2.891 9.647 1.00 0.00 C ATOM 678 CG PHE A 44 2.186 -4.191 9.550 1.00 0.00 C ATOM 679 CD1 PHE A 44 3.565 -4.204 9.419 1.00 0.00 C ATOM 680 CD2 PHE A 44 1.508 -5.398 9.589 1.00 0.00 C ATOM 681 CE1 PHE A 44 4.255 -5.399 9.329 1.00 0.00 C ATOM 682 CE2 PHE A 44 2.193 -6.596 9.500 1.00 0.00 C ATOM 683 CZ PHE A 44 3.568 -6.596 9.369 1.00 0.00 C ATOM 0 H PHE A 44 -0.371 -1.008 8.894 1.00 0.00 H new ATOM 0 HA PHE A 44 2.236 -1.979 7.873 1.00 0.00 H new ATOM 0 HB2 PHE A 44 1.974 -2.225 10.324 1.00 0.00 H new ATOM 0 HB3 PHE A 44 0.461 -3.076 10.088 1.00 0.00 H new ATOM 0 HD1 PHE A 44 4.107 -3.271 9.387 1.00 0.00 H new ATOM 0 HD2 PHE A 44 0.433 -5.404 9.690 1.00 0.00 H new ATOM 0 HE1 PHE A 44 5.330 -5.396 9.228 1.00 0.00 H new ATOM 0 HE2 PHE A 44 1.653 -7.531 9.533 1.00 0.00 H new ATOM 0 HZ PHE A 44 4.105 -7.530 9.298 1.00 0.00 H new ATOM 693 N GLY A 45 1.151 -3.481 6.248 1.00 0.00 N ATOM 694 CA GLY A 45 0.521 -4.346 5.268 1.00 0.00 C ATOM 695 C GLY A 45 1.506 -4.877 4.245 1.00 0.00 C ATOM 696 O GLY A 45 2.704 -4.606 4.329 1.00 0.00 O ATOM 0 H GLY A 45 2.108 -3.207 6.025 1.00 0.00 H new ATOM 0 HA2 GLY A 45 0.046 -5.183 5.779 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -0.268 -3.796 4.756 1.00 0.00 H new ATOM 700 N SER A 46 1.001 -5.636 3.278 1.00 0.00 N ATOM 701 CA SER A 46 1.846 -6.211 2.238 1.00 0.00 C ATOM 702 C SER A 46 1.463 -5.668 0.865 1.00 0.00 C ATOM 703 O SER A 46 0.284 -5.624 0.509 1.00 0.00 O ATOM 704 CB SER A 46 1.733 -7.737 2.246 1.00 0.00 C ATOM 705 OG SER A 46 2.923 -8.339 1.766 1.00 0.00 O ATOM 0 H SER A 46 0.011 -5.867 3.193 1.00 0.00 H new ATOM 0 HA SER A 46 2.878 -5.929 2.445 1.00 0.00 H new ATOM 0 HB2 SER A 46 1.529 -8.084 3.259 1.00 0.00 H new ATOM 0 HB3 SER A 46 0.890 -8.046 1.627 1.00 0.00 H new ATOM 0 HG SER A 46 2.826 -9.314 1.783 1.00 0.00 H new ATOM 711 N LEU A 47 2.466 -5.256 0.098 1.00 0.00 N ATOM 712 CA LEU A 47 2.236 -4.715 -1.237 1.00 0.00 C ATOM 713 C LEU A 47 2.185 -5.831 -2.276 1.00 0.00 C ATOM 714 O LEU A 47 1.113 -6.195 -2.758 1.00 0.00 O ATOM 715 CB LEU A 47 3.335 -3.715 -1.600 1.00 0.00 C ATOM 716 CG LEU A 47 3.510 -3.422 -3.091 1.00 0.00 C ATOM 717 CD1 LEU A 47 2.163 -3.158 -3.745 1.00 0.00 C ATOM 718 CD2 LEU A 47 4.446 -2.240 -3.295 1.00 0.00 C ATOM 0 H LEU A 47 3.446 -5.286 0.378 1.00 0.00 H new ATOM 0 HA LEU A 47 1.274 -4.203 -1.233 1.00 0.00 H new ATOM 0 HB2 LEU A 47 3.128 -2.776 -1.087 1.00 0.00 H new ATOM 0 HB3 LEU A 47 4.282 -4.089 -1.210 1.00 0.00 H new ATOM 0 HG LEU A 47 3.954 -4.297 -3.565 1.00 0.00 H new ATOM 0 HD11 LEU A 47 2.308 -2.952 -4.805 1.00 0.00 H new ATOM 0 HD12 LEU A 47 1.525 -4.034 -3.630 1.00 0.00 H new ATOM 0 HD13 LEU A 47 1.690 -2.299 -3.269 1.00 0.00 H new ATOM 0 HD21 LEU A 47 4.559 -2.045 -4.361 1.00 0.00 H new ATOM 0 HD22 LEU A 47 4.030 -1.358 -2.807 1.00 0.00 H new ATOM 0 HD23 LEU A 47 5.420 -2.468 -2.862 1.00 0.00 H new ATOM 730 N ASN A 48 3.351 -6.372 -2.613 1.00 0.00 N ATOM 731 CA ASN A 48 3.440 -7.449 -3.593 1.00 0.00 C ATOM 732 C ASN A 48 4.077 -8.692 -2.979 1.00 0.00 C ATOM 733 O ASN A 48 5.021 -9.255 -3.532 1.00 0.00 O ATOM 734 CB ASN A 48 4.249 -6.994 -4.809 1.00 0.00 C ATOM 735 CG ASN A 48 3.379 -6.367 -5.881 1.00 0.00 C ATOM 736 OD1 ASN A 48 2.270 -6.831 -6.146 1.00 0.00 O ATOM 737 ND2 ASN A 48 3.880 -5.307 -6.504 1.00 0.00 N ATOM 0 H ASN A 48 4.248 -6.083 -2.222 1.00 0.00 H new ATOM 0 HA ASN A 48 2.429 -7.701 -3.912 1.00 0.00 H new ATOM 0 HB2 ASN A 48 5.004 -6.275 -4.491 1.00 0.00 H new ATOM 0 HB3 ASN A 48 4.780 -7.848 -5.229 1.00 0.00 H new ATOM 0 HD21 ASN A 48 3.341 -4.843 -7.235 1.00 0.00 H new ATOM 0 HD22 ASN A 48 4.804 -4.957 -6.252 1.00 0.00 H new ATOM 744 N GLY A 49 3.553 -9.115 -1.833 1.00 0.00 N ATOM 745 CA GLY A 49 4.082 -10.288 -1.163 1.00 0.00 C ATOM 746 C GLY A 49 5.066 -9.935 -0.065 1.00 0.00 C ATOM 747 O GLY A 49 5.607 -10.817 0.601 1.00 0.00 O ATOM 0 H GLY A 49 2.771 -8.666 -1.356 1.00 0.00 H new ATOM 0 HA2 GLY A 49 3.259 -10.862 -0.738 1.00 0.00 H new ATOM 0 HA3 GLY A 49 4.573 -10.930 -1.894 1.00 0.00 H new ATOM 751 N LYS A 50 5.300 -8.641 0.123 1.00 0.00 N ATOM 752 CA LYS A 50 6.225 -8.171 1.148 1.00 0.00 C ATOM 753 C LYS A 50 5.514 -7.270 2.152 1.00 0.00 C ATOM 754 O LYS A 50 4.957 -6.235 1.787 1.00 0.00 O ATOM 755 CB LYS A 50 7.390 -7.416 0.504 1.00 0.00 C ATOM 756 CG LYS A 50 8.436 -8.326 -0.116 1.00 0.00 C ATOM 757 CD LYS A 50 9.520 -8.693 0.884 1.00 0.00 C ATOM 758 CE LYS A 50 10.509 -7.554 1.077 1.00 0.00 C ATOM 759 NZ LYS A 50 11.481 -7.468 -0.048 1.00 0.00 N ATOM 0 H LYS A 50 4.862 -7.898 -0.421 1.00 0.00 H new ATOM 0 HA LYS A 50 6.612 -9.041 1.679 1.00 0.00 H new ATOM 0 HB2 LYS A 50 6.999 -6.749 -0.265 1.00 0.00 H new ATOM 0 HB3 LYS A 50 7.867 -6.789 1.258 1.00 0.00 H new ATOM 0 HG2 LYS A 50 7.958 -9.233 -0.485 1.00 0.00 H new ATOM 0 HG3 LYS A 50 8.886 -7.831 -0.976 1.00 0.00 H new ATOM 0 HD2 LYS A 50 9.063 -8.946 1.841 1.00 0.00 H new ATOM 0 HD3 LYS A 50 10.049 -9.581 0.539 1.00 0.00 H new ATOM 0 HE2 LYS A 50 9.967 -6.612 1.161 1.00 0.00 H new ATOM 0 HE3 LYS A 50 11.049 -7.696 2.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 12.159 -6.701 0.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 11.993 -8.369 -0.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 10.971 -7.273 -0.933 1.00 0.00 H new ATOM 773 N LYS A 51 5.538 -7.669 3.419 1.00 0.00 N ATOM 774 CA LYS A 51 4.899 -6.897 4.477 1.00 0.00 C ATOM 775 C LYS A 51 5.886 -5.922 5.112 1.00 0.00 C ATOM 776 O LYS A 51 7.092 -6.165 5.124 1.00 0.00 O ATOM 777 CB LYS A 51 4.330 -7.832 5.547 1.00 0.00 C ATOM 778 CG LYS A 51 2.882 -8.222 5.305 1.00 0.00 C ATOM 779 CD LYS A 51 2.234 -8.770 6.566 1.00 0.00 C ATOM 780 CE LYS A 51 2.536 -10.250 6.749 1.00 0.00 C ATOM 781 NZ LYS A 51 1.675 -10.866 7.796 1.00 0.00 N ATOM 0 H LYS A 51 5.994 -8.524 3.738 1.00 0.00 H new ATOM 0 HA LYS A 51 4.085 -6.325 4.033 1.00 0.00 H new ATOM 0 HB2 LYS A 51 4.939 -8.735 5.589 1.00 0.00 H new ATOM 0 HB3 LYS A 51 4.410 -7.348 6.520 1.00 0.00 H new ATOM 0 HG2 LYS A 51 2.324 -7.353 4.956 1.00 0.00 H new ATOM 0 HG3 LYS A 51 2.833 -8.971 4.515 1.00 0.00 H new ATOM 0 HD2 LYS A 51 2.593 -8.214 7.432 1.00 0.00 H new ATOM 0 HD3 LYS A 51 1.155 -8.621 6.517 1.00 0.00 H new ATOM 0 HE2 LYS A 51 2.387 -10.771 5.803 1.00 0.00 H new ATOM 0 HE3 LYS A 51 3.584 -10.376 7.020 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 1.911 -11.874 7.891 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 1.836 -10.386 8.704 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 0.676 -10.769 7.525 1.00 0.00 H new ATOM 795 N GLY A 52 5.365 -4.819 5.641 1.00 0.00 N ATOM 796 CA GLY A 52 6.214 -3.826 6.272 1.00 0.00 C ATOM 797 C GLY A 52 5.437 -2.612 6.740 1.00 0.00 C ATOM 798 O GLY A 52 4.206 -2.603 6.708 1.00 0.00 O ATOM 0 H GLY A 52 4.370 -4.596 5.644 1.00 0.00 H new ATOM 0 HA2 GLY A 52 6.725 -4.277 7.123 1.00 0.00 H new ATOM 0 HA3 GLY A 52 6.985 -3.511 5.568 1.00 0.00 H new ATOM 802 N HIS A 53 6.157 -1.583 7.178 1.00 0.00 N ATOM 803 CA HIS A 53 5.527 -0.358 7.657 1.00 0.00 C ATOM 804 C HIS A 53 5.633 0.750 6.614 1.00 0.00 C ATOM 805 O HIS A 53 6.731 1.167 6.245 1.00 0.00 O ATOM 806 CB HIS A 53 6.173 0.094 8.967 1.00 0.00 C ATOM 807 CG HIS A 53 5.978 -0.871 10.096 1.00 0.00 C ATOM 808 ND1 HIS A 53 6.976 -1.706 10.552 1.00 0.00 N ATOM 809 CD2 HIS A 53 4.893 -1.129 10.862 1.00 0.00 C ATOM 810 CE1 HIS A 53 6.512 -2.438 11.549 1.00 0.00 C ATOM 811 NE2 HIS A 53 5.250 -2.107 11.757 1.00 0.00 N ATOM 0 H HIS A 53 7.176 -1.574 7.211 1.00 0.00 H new ATOM 0 HA HIS A 53 4.472 -0.566 7.834 1.00 0.00 H new ATOM 0 HB2 HIS A 53 7.241 0.239 8.805 1.00 0.00 H new ATOM 0 HB3 HIS A 53 5.759 1.062 9.251 1.00 0.00 H new ATOM 0 HD2 HIS A 53 3.926 -0.654 10.784 1.00 0.00 H new ATOM 0 HE1 HIS A 53 7.070 -3.181 12.100 1.00 0.00 H new ATOM 0 HE2 HIS A 53 4.640 -2.512 12.467 1.00 0.00 H new ATOM 820 N PHE A 54 4.484 1.224 6.142 1.00 0.00 N ATOM 821 CA PHE A 54 4.448 2.283 5.140 1.00 0.00 C ATOM 822 C PHE A 54 3.592 3.453 5.617 1.00 0.00 C ATOM 823 O PHE A 54 2.685 3.299 6.435 1.00 0.00 O ATOM 824 CB PHE A 54 3.902 1.743 3.817 1.00 0.00 C ATOM 825 CG PHE A 54 2.593 1.021 3.958 1.00 0.00 C ATOM 826 CD1 PHE A 54 1.411 1.726 4.118 1.00 0.00 C ATOM 827 CD2 PHE A 54 2.544 -0.364 3.930 1.00 0.00 C ATOM 828 CE1 PHE A 54 0.205 1.064 4.248 1.00 0.00 C ATOM 829 CE2 PHE A 54 1.341 -1.031 4.059 1.00 0.00 C ATOM 830 CZ PHE A 54 0.169 -0.316 4.219 1.00 0.00 C ATOM 0 H PHE A 54 3.566 0.891 6.437 1.00 0.00 H new ATOM 0 HA PHE A 54 5.467 2.639 4.986 1.00 0.00 H new ATOM 0 HB2 PHE A 54 3.777 2.571 3.120 1.00 0.00 H new ATOM 0 HB3 PHE A 54 4.636 1.066 3.380 1.00 0.00 H new ATOM 0 HD1 PHE A 54 1.432 2.806 4.141 1.00 0.00 H new ATOM 0 HD2 PHE A 54 3.457 -0.928 3.806 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -0.709 1.626 4.372 1.00 0.00 H new ATOM 0 HE2 PHE A 54 1.316 -2.110 4.035 1.00 0.00 H new ATOM 0 HZ PHE A 54 -0.772 -0.835 4.321 1.00 0.00 H new ATOM 840 N PRO A 55 3.886 4.652 5.093 1.00 0.00 N ATOM 841 CA PRO A 55 3.156 5.872 5.449 1.00 0.00 C ATOM 842 C PRO A 55 1.731 5.875 4.906 1.00 0.00 C ATOM 843 O PRO A 55 1.485 5.438 3.782 1.00 0.00 O ATOM 844 CB PRO A 55 3.980 6.983 4.794 1.00 0.00 C ATOM 845 CG PRO A 55 4.680 6.317 3.660 1.00 0.00 C ATOM 846 CD PRO A 55 4.953 4.909 4.112 1.00 0.00 C ATOM 0 HA PRO A 55 3.049 5.982 6.528 1.00 0.00 H new ATOM 0 HB2 PRO A 55 3.342 7.795 4.444 1.00 0.00 H new ATOM 0 HB3 PRO A 55 4.690 7.417 5.498 1.00 0.00 H new ATOM 0 HG2 PRO A 55 4.063 6.326 2.761 1.00 0.00 H new ATOM 0 HG3 PRO A 55 5.607 6.835 3.415 1.00 0.00 H new ATOM 0 HD2 PRO A 55 4.912 4.205 3.281 1.00 0.00 H new ATOM 0 HD3 PRO A 55 5.942 4.816 4.561 1.00 0.00 H new ATOM 854 N ALA A 56 0.797 6.371 5.710 1.00 0.00 N ATOM 855 CA ALA A 56 -0.603 6.433 5.309 1.00 0.00 C ATOM 856 C ALA A 56 -0.817 7.485 4.226 1.00 0.00 C ATOM 857 O ALA A 56 -1.295 7.177 3.134 1.00 0.00 O ATOM 858 CB ALA A 56 -1.485 6.725 6.513 1.00 0.00 C ATOM 0 H ALA A 56 0.985 6.736 6.644 1.00 0.00 H new ATOM 0 HA ALA A 56 -0.881 5.463 4.897 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -2.528 6.768 6.198 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -1.362 5.935 7.254 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -1.198 7.681 6.951 1.00 0.00 H new ATOM 864 N ALA A 57 -0.462 8.727 4.535 1.00 0.00 N ATOM 865 CA ALA A 57 -0.614 9.824 3.588 1.00 0.00 C ATOM 866 C ALA A 57 -0.254 9.382 2.173 1.00 0.00 C ATOM 867 O ALA A 57 -0.747 9.941 1.193 1.00 0.00 O ATOM 868 CB ALA A 57 0.245 11.008 4.008 1.00 0.00 C ATOM 0 H ALA A 57 -0.067 8.999 5.435 1.00 0.00 H new ATOM 0 HA ALA A 57 -1.660 10.130 3.590 1.00 0.00 H new ATOM 0 HB1 ALA A 57 0.121 11.820 3.291 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -0.062 11.347 4.997 1.00 0.00 H new ATOM 0 HB3 ALA A 57 1.292 10.706 4.037 1.00 0.00 H new ATOM 874 N TYR A 58 0.609 8.377 2.075 1.00 0.00 N ATOM 875 CA TYR A 58 1.038 7.862 0.780 1.00 0.00 C ATOM 876 C TYR A 58 -0.044 6.984 0.158 1.00 0.00 C ATOM 877 O TYR A 58 -0.303 7.056 -1.044 1.00 0.00 O ATOM 878 CB TYR A 58 2.335 7.065 0.928 1.00 0.00 C ATOM 879 CG TYR A 58 3.574 7.930 0.988 1.00 0.00 C ATOM 880 CD1 TYR A 58 3.738 8.873 1.995 1.00 0.00 C ATOM 881 CD2 TYR A 58 4.578 7.804 0.037 1.00 0.00 C ATOM 882 CE1 TYR A 58 4.868 9.665 2.053 1.00 0.00 C ATOM 883 CE2 TYR A 58 5.712 8.592 0.088 1.00 0.00 C ATOM 884 CZ TYR A 58 5.853 9.521 1.098 1.00 0.00 C ATOM 885 OH TYR A 58 6.980 10.308 1.151 1.00 0.00 O ATOM 0 H TYR A 58 1.025 7.903 2.876 1.00 0.00 H new ATOM 0 HA TYR A 58 1.215 8.711 0.120 1.00 0.00 H new ATOM 0 HB2 TYR A 58 2.279 6.461 1.834 1.00 0.00 H new ATOM 0 HB3 TYR A 58 2.425 6.374 0.090 1.00 0.00 H new ATOM 0 HD1 TYR A 58 2.969 8.989 2.745 1.00 0.00 H new ATOM 0 HD2 TYR A 58 4.471 7.078 -0.756 1.00 0.00 H new ATOM 0 HE1 TYR A 58 4.980 10.394 2.842 1.00 0.00 H new ATOM 0 HE2 TYR A 58 6.484 8.481 -0.659 1.00 0.00 H new ATOM 0 HH TYR A 58 7.574 10.079 0.406 1.00 0.00 H new ATOM 895 N VAL A 59 -0.673 6.156 0.985 1.00 0.00 N ATOM 896 CA VAL A 59 -1.728 5.264 0.518 1.00 0.00 C ATOM 897 C VAL A 59 -3.104 5.785 0.918 1.00 0.00 C ATOM 898 O VAL A 59 -3.232 6.575 1.852 1.00 0.00 O ATOM 899 CB VAL A 59 -1.548 3.841 1.078 1.00 0.00 C ATOM 900 CG1 VAL A 59 -0.146 3.327 0.789 1.00 0.00 C ATOM 901 CG2 VAL A 59 -1.837 3.815 2.571 1.00 0.00 C ATOM 0 H VAL A 59 -0.471 6.084 1.982 1.00 0.00 H new ATOM 0 HA VAL A 59 -1.657 5.230 -0.569 1.00 0.00 H new ATOM 0 HB VAL A 59 -2.260 3.182 0.582 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -0.037 2.320 1.192 1.00 0.00 H new ATOM 0 HG12 VAL A 59 0.019 3.306 -0.288 1.00 0.00 H new ATOM 0 HG13 VAL A 59 0.586 3.986 1.256 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -1.705 2.801 2.950 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -1.151 4.487 3.086 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -2.863 4.138 2.749 1.00 0.00 H new ATOM 911 N GLU A 60 -4.131 5.336 0.203 1.00 0.00 N ATOM 912 CA GLU A 60 -5.498 5.758 0.483 1.00 0.00 C ATOM 913 C GLU A 60 -6.429 4.553 0.588 1.00 0.00 C ATOM 914 O GLU A 60 -6.563 3.776 -0.357 1.00 0.00 O ATOM 915 CB GLU A 60 -5.997 6.708 -0.608 1.00 0.00 C ATOM 916 CG GLU A 60 -7.489 6.983 -0.540 1.00 0.00 C ATOM 917 CD GLU A 60 -7.861 8.330 -1.129 1.00 0.00 C ATOM 918 OE1 GLU A 60 -7.413 8.630 -2.255 1.00 0.00 O ATOM 919 OE2 GLU A 60 -8.601 9.084 -0.463 1.00 0.00 O ATOM 0 H GLU A 60 -4.042 4.681 -0.574 1.00 0.00 H new ATOM 0 HA GLU A 60 -5.500 6.282 1.439 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -5.458 7.652 -0.530 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -5.758 6.285 -1.584 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -8.024 6.197 -1.073 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -7.815 6.942 0.499 1.00 0.00 H new ATOM 926 N GLU A 61 -7.068 4.405 1.744 1.00 0.00 N ATOM 927 CA GLU A 61 -7.984 3.294 1.972 1.00 0.00 C ATOM 928 C GLU A 61 -9.063 3.247 0.894 1.00 0.00 C ATOM 929 O GLU A 61 -9.647 4.272 0.539 1.00 0.00 O ATOM 930 CB GLU A 61 -8.633 3.415 3.353 1.00 0.00 C ATOM 931 CG GLU A 61 -8.999 2.076 3.973 1.00 0.00 C ATOM 932 CD GLU A 61 -9.973 2.215 5.127 1.00 0.00 C ATOM 933 OE1 GLU A 61 -11.100 2.700 4.898 1.00 0.00 O ATOM 934 OE2 GLU A 61 -9.607 1.836 6.260 1.00 0.00 O ATOM 0 H GLU A 61 -6.968 5.040 2.536 1.00 0.00 H new ATOM 0 HA GLU A 61 -7.410 2.369 1.927 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -7.951 3.941 4.021 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -9.532 4.026 3.270 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -9.436 1.433 3.209 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -8.093 1.583 4.324 1.00 0.00 H new ATOM 941 N LEU A 62 -9.321 2.052 0.375 1.00 0.00 N ATOM 942 CA LEU A 62 -10.329 1.870 -0.664 1.00 0.00 C ATOM 943 C LEU A 62 -11.362 0.830 -0.244 1.00 0.00 C ATOM 944 O LEU A 62 -11.079 -0.087 0.527 1.00 0.00 O ATOM 945 CB LEU A 62 -9.666 1.447 -1.976 1.00 0.00 C ATOM 946 CG LEU A 62 -8.631 2.416 -2.549 1.00 0.00 C ATOM 947 CD1 LEU A 62 -7.887 1.777 -3.711 1.00 0.00 C ATOM 948 CD2 LEU A 62 -9.299 3.711 -2.988 1.00 0.00 C ATOM 0 H LEU A 62 -8.846 1.194 0.656 1.00 0.00 H new ATOM 0 HA LEU A 62 -10.839 2.822 -0.812 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -9.184 0.482 -1.821 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -10.446 1.297 -2.722 1.00 0.00 H new ATOM 0 HG LEU A 62 -7.909 2.650 -1.767 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -7.155 2.481 -4.106 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -7.376 0.878 -3.366 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -8.596 1.513 -4.496 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -8.548 4.389 -3.393 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -10.044 3.495 -3.754 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -9.785 4.178 -2.131 1.00 0.00 H new ATOM 960 N PRO A 63 -12.590 0.972 -0.765 1.00 0.00 N ATOM 961 CA PRO A 63 -13.690 0.052 -0.460 1.00 0.00 C ATOM 962 C PRO A 63 -13.481 -1.326 -1.078 1.00 0.00 C ATOM 963 O PRO A 63 -13.886 -2.340 -0.509 1.00 0.00 O ATOM 964 CB PRO A 63 -14.909 0.738 -1.083 1.00 0.00 C ATOM 965 CG PRO A 63 -14.350 1.588 -2.172 1.00 0.00 C ATOM 966 CD PRO A 63 -12.999 2.041 -1.691 1.00 0.00 C ATOM 0 HA PRO A 63 -13.786 -0.128 0.611 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -15.617 0.008 -1.475 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -15.444 1.338 -0.347 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -14.265 1.025 -3.102 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -14.999 2.441 -2.374 1.00 0.00 H new ATOM 0 HD2 PRO A 63 -12.295 2.149 -2.516 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -13.054 3.007 -1.190 1.00 0.00 H new