USER MOD reduce.3.24.130724 H: found=0, std=0, add=450, rem=0, adj=8 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 -25:sc= 0.00367 USER MOD Single : A 11 LYS NZ :NH3+ -170:sc= -1.96! (180deg=-2.21!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 38:sc= 0.083 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=-0.94) USER MOD Single : A 25 ASN : amide:sc= -1.87 K(o=-1.9,f=-5.5!) USER MOD Single : A 28 LYS NZ :NH3+ -124:sc= 1.18 (180deg=-1.04) USER MOD Single : A 35 HIS : no HD1:sc= -2.51 K(o=-2.5,f=-1.5) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 180:sc= -0.307 USER MOD Single : A 48 ASN : amide:sc= -0.153 K(o=-0.15,f=-1) 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 HE2:sc= 0.00917 X(o=0.0092,f=-0.094) USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -8.690 -8.289 5.302 1.00 0.00 N ATOM 60 CA GLY A 7 -8.000 -7.047 5.598 1.00 0.00 C ATOM 61 C GLY A 7 -8.412 -5.921 4.672 1.00 0.00 C ATOM 62 O GLY A 7 -8.900 -6.163 3.567 1.00 0.00 O ATOM 0 HA2 GLY A 7 -8.204 -6.758 6.629 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.924 -7.204 5.518 1.00 0.00 H new ATOM 66 N ARG A 8 -8.217 -4.685 5.122 1.00 0.00 N ATOM 67 CA ARG A 8 -8.575 -3.517 4.326 1.00 0.00 C ATOM 68 C ARG A 8 -7.580 -3.310 3.188 1.00 0.00 C ATOM 69 O ARG A 8 -6.446 -3.788 3.244 1.00 0.00 O ATOM 70 CB ARG A 8 -8.624 -2.268 5.208 1.00 0.00 C ATOM 71 CG ARG A 8 -9.747 -2.290 6.232 1.00 0.00 C ATOM 72 CD ARG A 8 -11.107 -2.134 5.570 1.00 0.00 C ATOM 73 NE ARG A 8 -12.199 -2.478 6.477 1.00 0.00 N ATOM 74 CZ ARG A 8 -13.480 -2.459 6.125 1.00 0.00 C ATOM 75 NH1 ARG A 8 -13.827 -2.115 4.892 1.00 0.00 N ATOM 76 NH2 ARG A 8 -14.417 -2.785 7.006 1.00 0.00 N ATOM 0 H ARG A 8 -7.813 -4.467 6.033 1.00 0.00 H new ATOM 0 HA ARG A 8 -9.562 -3.689 3.897 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -7.672 -2.163 5.728 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -8.739 -1.389 4.573 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -9.717 -3.228 6.787 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -9.598 -1.487 6.954 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -11.229 -1.106 5.229 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -11.155 -2.770 4.686 1.00 0.00 H new ATOM 0 HE ARG A 8 -11.965 -2.747 7.433 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -13.110 -1.864 4.212 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -14.811 -2.101 4.624 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -14.154 -3.051 7.955 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -15.400 -2.770 6.734 1.00 0.00 H new ATOM 90 N LEU A 9 -8.012 -2.595 2.155 1.00 0.00 N ATOM 91 CA LEU A 9 -7.160 -2.324 1.002 1.00 0.00 C ATOM 92 C LEU A 9 -6.892 -0.829 0.861 1.00 0.00 C ATOM 93 O LEU A 9 -7.534 -0.009 1.519 1.00 0.00 O ATOM 94 CB LEU A 9 -7.810 -2.859 -0.275 1.00 0.00 C ATOM 95 CG LEU A 9 -7.587 -4.343 -0.571 1.00 0.00 C ATOM 96 CD1 LEU A 9 -6.102 -4.643 -0.704 1.00 0.00 C ATOM 97 CD2 LEU A 9 -8.211 -5.204 0.518 1.00 0.00 C ATOM 0 H LEU A 9 -8.947 -2.192 2.092 1.00 0.00 H new ATOM 0 HA LEU A 9 -6.208 -2.832 1.159 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -8.883 -2.678 -0.216 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.435 -2.280 -1.119 1.00 0.00 H new ATOM 0 HG LEU A 9 -8.072 -4.582 -1.518 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.962 -5.703 -0.914 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -5.683 -4.053 -1.519 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.595 -4.388 0.226 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -8.043 -6.257 0.291 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -7.755 -4.963 1.478 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -9.283 -5.010 0.566 1.00 0.00 H new ATOM 109 N CYS A 10 -5.943 -0.482 -0.001 1.00 0.00 N ATOM 110 CA CYS A 10 -5.592 0.916 -0.229 1.00 0.00 C ATOM 111 C CYS A 10 -4.685 1.056 -1.447 1.00 0.00 C ATOM 112 O CYS A 10 -4.002 0.110 -1.839 1.00 0.00 O ATOM 113 CB CYS A 10 -4.901 1.498 1.006 1.00 0.00 C ATOM 114 SG CYS A 10 -3.470 0.547 1.568 1.00 0.00 S ATOM 0 H CYS A 10 -5.403 -1.148 -0.553 1.00 0.00 H new ATOM 0 HA CYS A 10 -6.511 1.470 -0.417 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.583 2.517 0.785 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.625 1.560 1.819 1.00 0.00 H new ATOM 0 HG CYS A 10 -3.596 -0.691 1.191 1.00 0.00 H new ATOM 120 N LYS A 11 -4.686 2.243 -2.044 1.00 0.00 N ATOM 121 CA LYS A 11 -3.864 2.509 -3.219 1.00 0.00 C ATOM 122 C LYS A 11 -2.782 3.538 -2.905 1.00 0.00 C ATOM 123 O LYS A 11 -3.061 4.590 -2.331 1.00 0.00 O ATOM 124 CB LYS A 11 -4.736 3.007 -4.374 1.00 0.00 C ATOM 125 CG LYS A 11 -3.939 3.465 -5.584 1.00 0.00 C ATOM 126 CD LYS A 11 -4.850 3.887 -6.724 1.00 0.00 C ATOM 127 CE LYS A 11 -5.409 5.285 -6.503 1.00 0.00 C ATOM 128 NZ LYS A 11 -4.391 6.338 -6.775 1.00 0.00 N ATOM 0 H LYS A 11 -5.247 3.036 -1.734 1.00 0.00 H new ATOM 0 HA LYS A 11 -3.380 1.577 -3.512 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.414 2.209 -4.677 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.353 3.833 -4.022 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -3.296 4.299 -5.303 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.287 2.658 -5.918 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.297 3.860 -7.663 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.671 3.176 -6.817 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.272 5.438 -7.151 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.762 5.377 -5.476 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.750 7.260 -6.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.513 6.112 -6.265 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.198 6.379 -7.796 1.00 0.00 H new ATOM 142 N ALA A 12 -1.548 3.227 -3.287 1.00 0.00 N ATOM 143 CA ALA A 12 -0.425 4.126 -3.049 1.00 0.00 C ATOM 144 C ALA A 12 -0.446 5.300 -4.021 1.00 0.00 C ATOM 145 O ALA A 12 -0.034 5.171 -5.175 1.00 0.00 O ATOM 146 CB ALA A 12 0.890 3.369 -3.160 1.00 0.00 C ATOM 0 H ALA A 12 -1.300 2.359 -3.763 1.00 0.00 H new ATOM 0 HA ALA A 12 -0.518 4.524 -2.038 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.720 4.053 -2.980 1.00 0.00 H new ATOM 0 HB2 ALA A 12 0.912 2.568 -2.421 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.981 2.943 -4.159 1.00 0.00 H new ATOM 152 N LEU A 13 -0.930 6.444 -3.550 1.00 0.00 N ATOM 153 CA LEU A 13 -1.005 7.642 -4.379 1.00 0.00 C ATOM 154 C LEU A 13 0.389 8.127 -4.764 1.00 0.00 C ATOM 155 O LEU A 13 0.597 8.638 -5.864 1.00 0.00 O ATOM 156 CB LEU A 13 -1.757 8.750 -3.640 1.00 0.00 C ATOM 157 CG LEU A 13 -3.113 8.363 -3.049 1.00 0.00 C ATOM 158 CD1 LEU A 13 -3.654 9.483 -2.175 1.00 0.00 C ATOM 159 CD2 LEU A 13 -4.101 8.024 -4.157 1.00 0.00 C ATOM 0 H LEU A 13 -1.276 6.567 -2.599 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.546 7.390 -5.291 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -1.123 9.116 -2.833 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.907 9.581 -4.329 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.977 7.478 -2.427 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -4.620 9.189 -1.763 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.956 9.678 -1.360 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -3.774 10.386 -2.774 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.061 7.751 -3.718 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.232 8.890 -4.805 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.719 7.188 -4.742 1.00 0.00 H new ATOM 171 N TYR A 14 1.340 7.960 -3.851 1.00 0.00 N ATOM 172 CA TYR A 14 2.714 8.381 -4.095 1.00 0.00 C ATOM 173 C TYR A 14 3.691 7.243 -3.812 1.00 0.00 C ATOM 174 O TYR A 14 3.555 6.526 -2.821 1.00 0.00 O ATOM 175 CB TYR A 14 3.061 9.592 -3.228 1.00 0.00 C ATOM 176 CG TYR A 14 1.933 10.592 -3.107 1.00 0.00 C ATOM 177 CD1 TYR A 14 0.846 10.347 -2.277 1.00 0.00 C ATOM 178 CD2 TYR A 14 1.955 11.783 -3.823 1.00 0.00 C ATOM 179 CE1 TYR A 14 -0.186 11.258 -2.164 1.00 0.00 C ATOM 180 CE2 TYR A 14 0.928 12.700 -3.715 1.00 0.00 C ATOM 181 CZ TYR A 14 -0.141 12.433 -2.885 1.00 0.00 C ATOM 182 OH TYR A 14 -1.167 13.344 -2.774 1.00 0.00 O ATOM 0 H TYR A 14 1.184 7.536 -2.936 1.00 0.00 H new ATOM 0 HA TYR A 14 2.800 8.658 -5.146 1.00 0.00 H new ATOM 0 HB2 TYR A 14 3.339 9.248 -2.232 1.00 0.00 H new ATOM 0 HB3 TYR A 14 3.934 10.091 -3.648 1.00 0.00 H new ATOM 0 HD1 TYR A 14 0.807 9.428 -1.710 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.789 11.995 -4.475 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -1.024 11.051 -1.515 1.00 0.00 H new ATOM 0 HE2 TYR A 14 0.962 13.621 -4.277 1.00 0.00 H new ATOM 0 HH TYR A 14 -0.981 14.118 -3.346 1.00 0.00 H new ATOM 192 N SER A 15 4.676 7.085 -4.690 1.00 0.00 N ATOM 193 CA SER A 15 5.674 6.033 -4.538 1.00 0.00 C ATOM 194 C SER A 15 6.559 6.296 -3.324 1.00 0.00 C ATOM 195 O SER A 15 7.106 7.388 -3.164 1.00 0.00 O ATOM 196 CB SER A 15 6.535 5.932 -5.799 1.00 0.00 C ATOM 197 OG SER A 15 7.184 7.162 -6.073 1.00 0.00 O ATOM 0 H SER A 15 4.804 7.672 -5.514 1.00 0.00 H new ATOM 0 HA SER A 15 5.151 5.089 -4.387 1.00 0.00 H new ATOM 0 HB2 SER A 15 7.279 5.145 -5.673 1.00 0.00 H new ATOM 0 HB3 SER A 15 5.912 5.649 -6.647 1.00 0.00 H new ATOM 0 HG SER A 15 7.466 7.578 -5.231 1.00 0.00 H new ATOM 203 N PHE A 16 6.696 5.287 -2.470 1.00 0.00 N ATOM 204 CA PHE A 16 7.514 5.408 -1.268 1.00 0.00 C ATOM 205 C PHE A 16 8.715 4.470 -1.332 1.00 0.00 C ATOM 206 O PHE A 16 8.611 3.343 -1.816 1.00 0.00 O ATOM 207 CB PHE A 16 6.678 5.101 -0.024 1.00 0.00 C ATOM 208 CG PHE A 16 7.406 5.356 1.265 1.00 0.00 C ATOM 209 CD1 PHE A 16 7.637 6.650 1.701 1.00 0.00 C ATOM 210 CD2 PHE A 16 7.859 4.301 2.040 1.00 0.00 C ATOM 211 CE1 PHE A 16 8.307 6.889 2.887 1.00 0.00 C ATOM 212 CE2 PHE A 16 8.528 4.533 3.227 1.00 0.00 C ATOM 213 CZ PHE A 16 8.753 5.828 3.650 1.00 0.00 C ATOM 0 H PHE A 16 6.251 4.377 -2.588 1.00 0.00 H new ATOM 0 HA PHE A 16 7.879 6.433 -1.208 1.00 0.00 H new ATOM 0 HB2 PHE A 16 5.772 5.707 -0.046 1.00 0.00 H new ATOM 0 HB3 PHE A 16 6.365 4.057 -0.055 1.00 0.00 H new ATOM 0 HD1 PHE A 16 7.290 7.483 1.108 1.00 0.00 H new ATOM 0 HD2 PHE A 16 7.688 3.286 1.713 1.00 0.00 H new ATOM 0 HE1 PHE A 16 8.481 7.903 3.216 1.00 0.00 H new ATOM 0 HE2 PHE A 16 8.875 3.702 3.823 1.00 0.00 H new ATOM 0 HZ PHE A 16 9.277 6.011 4.576 1.00 0.00 H new ATOM 223 N GLN A 17 9.855 4.944 -0.840 1.00 0.00 N ATOM 224 CA GLN A 17 11.077 4.148 -0.842 1.00 0.00 C ATOM 225 C GLN A 17 11.482 3.769 0.579 1.00 0.00 C ATOM 226 O GLN A 17 12.100 4.560 1.291 1.00 0.00 O ATOM 227 CB GLN A 17 12.212 4.919 -1.519 1.00 0.00 C ATOM 228 CG GLN A 17 13.488 4.109 -1.677 1.00 0.00 C ATOM 229 CD GLN A 17 14.467 4.745 -2.644 1.00 0.00 C ATOM 230 OE1 GLN A 17 14.803 4.165 -3.678 1.00 0.00 O ATOM 231 NE2 GLN A 17 14.931 5.944 -2.314 1.00 0.00 N ATOM 0 H GLN A 17 9.958 5.875 -0.435 1.00 0.00 H new ATOM 0 HA GLN A 17 10.884 3.233 -1.402 1.00 0.00 H new ATOM 0 HB2 GLN A 17 11.878 5.251 -2.502 1.00 0.00 H new ATOM 0 HB3 GLN A 17 12.430 5.814 -0.937 1.00 0.00 H new ATOM 0 HG2 GLN A 17 13.966 3.997 -0.704 1.00 0.00 H new ATOM 0 HG3 GLN A 17 13.237 3.107 -2.026 1.00 0.00 H new ATOM 0 HE21 GLN A 17 14.626 6.388 -1.448 1.00 0.00 H new ATOM 0 HE22 GLN A 17 15.592 6.421 -2.927 1.00 0.00 H new ATOM 240 N ALA A 18 11.129 2.554 0.985 1.00 0.00 N ATOM 241 CA ALA A 18 11.457 2.069 2.320 1.00 0.00 C ATOM 242 C ALA A 18 12.961 2.119 2.568 1.00 0.00 C ATOM 243 O ALA A 18 13.704 1.252 2.108 1.00 0.00 O ATOM 244 CB ALA A 18 10.936 0.652 2.510 1.00 0.00 C ATOM 0 H ALA A 18 10.616 1.887 0.408 1.00 0.00 H new ATOM 0 HA ALA A 18 10.973 2.723 3.046 1.00 0.00 H new ATOM 0 HB1 ALA A 18 11.188 0.303 3.511 1.00 0.00 H new ATOM 0 HB2 ALA A 18 9.853 0.643 2.384 1.00 0.00 H new ATOM 0 HB3 ALA A 18 11.393 -0.006 1.771 1.00 0.00 H new ATOM 250 N ARG A 19 13.402 3.139 3.296 1.00 0.00 N ATOM 251 CA ARG A 19 14.818 3.303 3.603 1.00 0.00 C ATOM 252 C ARG A 19 15.443 1.971 4.009 1.00 0.00 C ATOM 253 O ARG A 19 16.530 1.620 3.550 1.00 0.00 O ATOM 254 CB ARG A 19 15.003 4.328 4.723 1.00 0.00 C ATOM 255 CG ARG A 19 14.885 5.769 4.255 1.00 0.00 C ATOM 256 CD ARG A 19 15.159 6.747 5.387 1.00 0.00 C ATOM 257 NE ARG A 19 16.551 6.699 5.828 1.00 0.00 N ATOM 258 CZ ARG A 19 17.111 7.625 6.598 1.00 0.00 C ATOM 259 NH1 ARG A 19 16.401 8.666 7.011 1.00 0.00 N ATOM 260 NH2 ARG A 19 18.383 7.511 6.956 1.00 0.00 N ATOM 0 H ARG A 19 12.799 3.865 3.684 1.00 0.00 H new ATOM 0 HA ARG A 19 15.320 3.662 2.705 1.00 0.00 H new ATOM 0 HB2 ARG A 19 14.259 4.145 5.498 1.00 0.00 H new ATOM 0 HB3 ARG A 19 15.982 4.182 5.180 1.00 0.00 H new ATOM 0 HG2 ARG A 19 15.588 5.947 3.441 1.00 0.00 H new ATOM 0 HG3 ARG A 19 13.885 5.943 3.857 1.00 0.00 H new ATOM 0 HD2 ARG A 19 14.918 7.758 5.059 1.00 0.00 H new ATOM 0 HD3 ARG A 19 14.504 6.520 6.228 1.00 0.00 H new ATOM 0 HE ARG A 19 17.125 5.911 5.528 1.00 0.00 H new ATOM 0 HH11 ARG A 19 15.423 8.757 6.737 1.00 0.00 H new ATOM 0 HH12 ARG A 19 16.833 9.376 7.602 1.00 0.00 H new ATOM 0 HH21 ARG A 19 18.932 6.712 6.640 1.00 0.00 H new ATOM 0 HH22 ARG A 19 18.812 8.223 7.547 1.00 0.00 H new ATOM 274 N GLN A 20 14.750 1.236 4.873 1.00 0.00 N ATOM 275 CA GLN A 20 15.239 -0.055 5.341 1.00 0.00 C ATOM 276 C GLN A 20 14.136 -1.107 5.285 1.00 0.00 C ATOM 277 O GLN A 20 12.973 -0.789 5.036 1.00 0.00 O ATOM 278 CB GLN A 20 15.773 0.065 6.770 1.00 0.00 C ATOM 279 CG GLN A 20 16.934 1.037 6.905 1.00 0.00 C ATOM 280 CD GLN A 20 17.265 1.353 8.351 1.00 0.00 C ATOM 281 OE1 GLN A 20 16.672 0.791 9.272 1.00 0.00 O ATOM 282 NE2 GLN A 20 18.215 2.257 8.557 1.00 0.00 N ATOM 0 H GLN A 20 13.849 1.513 5.263 1.00 0.00 H new ATOM 0 HA GLN A 20 16.050 -0.368 4.683 1.00 0.00 H new ATOM 0 HB2 GLN A 20 14.964 0.385 7.426 1.00 0.00 H new ATOM 0 HB3 GLN A 20 16.092 -0.919 7.114 1.00 0.00 H new ATOM 0 HG2 GLN A 20 17.814 0.616 6.418 1.00 0.00 H new ATOM 0 HG3 GLN A 20 16.692 1.962 6.381 1.00 0.00 H new ATOM 0 HE21 GLN A 20 18.680 2.698 7.763 1.00 0.00 H new ATOM 0 HE22 GLN A 20 18.480 2.511 9.509 1.00 0.00 H new ATOM 291 N ASP A 21 14.510 -2.361 5.517 1.00 0.00 N ATOM 292 CA ASP A 21 13.552 -3.461 5.493 1.00 0.00 C ATOM 293 C ASP A 21 12.331 -3.136 6.347 1.00 0.00 C ATOM 294 O ASP A 21 11.193 -3.345 5.926 1.00 0.00 O ATOM 295 CB ASP A 21 14.210 -4.749 5.990 1.00 0.00 C ATOM 296 CG ASP A 21 15.073 -5.405 4.929 1.00 0.00 C ATOM 297 OD1 ASP A 21 14.678 -5.379 3.745 1.00 0.00 O ATOM 298 OD2 ASP A 21 16.142 -5.944 5.284 1.00 0.00 O ATOM 0 H ASP A 21 15.469 -2.641 5.724 1.00 0.00 H new ATOM 0 HA ASP A 21 13.225 -3.604 4.463 1.00 0.00 H new ATOM 0 HB2 ASP A 21 14.821 -4.527 6.865 1.00 0.00 H new ATOM 0 HB3 ASP A 21 13.437 -5.448 6.309 1.00 0.00 H new ATOM 303 N ASP A 22 12.575 -2.627 7.550 1.00 0.00 N ATOM 304 CA ASP A 22 11.495 -2.273 8.464 1.00 0.00 C ATOM 305 C ASP A 22 10.334 -1.632 7.711 1.00 0.00 C ATOM 306 O ASP A 22 9.179 -2.019 7.888 1.00 0.00 O ATOM 307 CB ASP A 22 12.006 -1.321 9.546 1.00 0.00 C ATOM 308 CG ASP A 22 13.185 -1.890 10.310 1.00 0.00 C ATOM 309 OD1 ASP A 22 13.017 -2.942 10.961 1.00 0.00 O ATOM 310 OD2 ASP A 22 14.276 -1.284 10.257 1.00 0.00 O ATOM 0 H ASP A 22 13.511 -2.450 7.915 1.00 0.00 H new ATOM 0 HA ASP A 22 11.137 -3.188 8.936 1.00 0.00 H new ATOM 0 HB2 ASP A 22 12.297 -0.376 9.086 1.00 0.00 H new ATOM 0 HB3 ASP A 22 11.197 -1.101 10.243 1.00 0.00 H new ATOM 315 N GLU A 23 10.649 -0.650 6.872 1.00 0.00 N ATOM 316 CA GLU A 23 9.630 0.045 6.094 1.00 0.00 C ATOM 317 C GLU A 23 9.205 -0.786 4.887 1.00 0.00 C ATOM 318 O GLU A 23 9.712 -1.888 4.668 1.00 0.00 O ATOM 319 CB GLU A 23 10.151 1.407 5.632 1.00 0.00 C ATOM 320 CG GLU A 23 9.929 2.519 6.643 1.00 0.00 C ATOM 321 CD GLU A 23 10.085 3.900 6.035 1.00 0.00 C ATOM 322 OE1 GLU A 23 10.822 4.027 5.035 1.00 0.00 O ATOM 323 OE2 GLU A 23 9.472 4.853 6.560 1.00 0.00 O ATOM 0 H GLU A 23 11.600 -0.318 6.714 1.00 0.00 H new ATOM 0 HA GLU A 23 8.760 0.195 6.734 1.00 0.00 H new ATOM 0 HB2 GLU A 23 11.217 1.326 5.422 1.00 0.00 H new ATOM 0 HB3 GLU A 23 9.661 1.675 4.696 1.00 0.00 H new ATOM 0 HG2 GLU A 23 8.930 2.424 7.068 1.00 0.00 H new ATOM 0 HG3 GLU A 23 10.637 2.405 7.464 1.00 0.00 H new ATOM 330 N LEU A 24 8.272 -0.252 4.107 1.00 0.00 N ATOM 331 CA LEU A 24 7.778 -0.943 2.921 1.00 0.00 C ATOM 332 C LEU A 24 7.732 -0.002 1.722 1.00 0.00 C ATOM 333 O LEU A 24 7.233 1.118 1.818 1.00 0.00 O ATOM 334 CB LEU A 24 6.386 -1.519 3.186 1.00 0.00 C ATOM 335 CG LEU A 24 6.011 -2.765 2.383 1.00 0.00 C ATOM 336 CD1 LEU A 24 4.841 -3.487 3.033 1.00 0.00 C ATOM 337 CD2 LEU A 24 5.678 -2.393 0.945 1.00 0.00 C ATOM 0 H LEU A 24 7.842 0.658 4.274 1.00 0.00 H new ATOM 0 HA LEU A 24 8.465 -1.758 2.693 1.00 0.00 H new ATOM 0 HB2 LEU A 24 6.310 -1.758 4.247 1.00 0.00 H new ATOM 0 HB3 LEU A 24 5.649 -0.743 2.980 1.00 0.00 H new ATOM 0 HG LEU A 24 6.868 -3.439 2.374 1.00 0.00 H new ATOM 0 HD11 LEU A 24 4.588 -4.371 2.448 1.00 0.00 H new ATOM 0 HD12 LEU A 24 5.115 -3.788 4.044 1.00 0.00 H new ATOM 0 HD13 LEU A 24 3.979 -2.821 3.074 1.00 0.00 H new ATOM 0 HD21 LEU A 24 5.414 -3.292 0.388 1.00 0.00 H new ATOM 0 HD22 LEU A 24 4.838 -1.699 0.934 1.00 0.00 H new ATOM 0 HD23 LEU A 24 6.544 -1.921 0.481 1.00 0.00 H new ATOM 349 N ASN A 25 8.256 -0.467 0.592 1.00 0.00 N ATOM 350 CA ASN A 25 8.273 0.333 -0.628 1.00 0.00 C ATOM 351 C ASN A 25 6.897 0.350 -1.287 1.00 0.00 C ATOM 352 O ASN A 25 6.151 -0.628 -1.218 1.00 0.00 O ATOM 353 CB ASN A 25 9.313 -0.216 -1.607 1.00 0.00 C ATOM 354 CG ASN A 25 9.424 0.626 -2.864 1.00 0.00 C ATOM 355 OD1 ASN A 25 8.442 0.830 -3.577 1.00 0.00 O ATOM 356 ND2 ASN A 25 10.626 1.119 -3.140 1.00 0.00 N ATOM 0 H ASN A 25 8.674 -1.392 0.496 1.00 0.00 H new ATOM 0 HA ASN A 25 8.540 1.355 -0.359 1.00 0.00 H new ATOM 0 HB2 ASN A 25 10.285 -0.259 -1.115 1.00 0.00 H new ATOM 0 HB3 ASN A 25 9.048 -1.238 -1.879 1.00 0.00 H new ATOM 0 HD21 ASN A 25 10.763 1.693 -3.972 1.00 0.00 H new ATOM 0 HD22 ASN A 25 11.412 0.924 -2.520 1.00 0.00 H new ATOM 363 N LEU A 26 6.567 1.468 -1.924 1.00 0.00 N ATOM 364 CA LEU A 26 5.281 1.614 -2.597 1.00 0.00 C ATOM 365 C LEU A 26 5.447 2.302 -3.948 1.00 0.00 C ATOM 366 O LEU A 26 6.347 3.120 -4.131 1.00 0.00 O ATOM 367 CB LEU A 26 4.313 2.412 -1.721 1.00 0.00 C ATOM 368 CG LEU A 26 4.093 1.878 -0.305 1.00 0.00 C ATOM 369 CD1 LEU A 26 3.244 2.846 0.504 1.00 0.00 C ATOM 370 CD2 LEU A 26 3.442 0.503 -0.349 1.00 0.00 C ATOM 0 H LEU A 26 7.172 2.287 -1.989 1.00 0.00 H new ATOM 0 HA LEU A 26 4.872 0.618 -2.766 1.00 0.00 H new ATOM 0 HB2 LEU A 26 4.680 3.436 -1.649 1.00 0.00 H new ATOM 0 HB3 LEU A 26 3.348 2.454 -2.226 1.00 0.00 H new ATOM 0 HG LEU A 26 5.063 1.783 0.182 1.00 0.00 H new ATOM 0 HD11 LEU A 26 3.098 2.450 1.509 1.00 0.00 H new ATOM 0 HD12 LEU A 26 3.749 3.810 0.564 1.00 0.00 H new ATOM 0 HD13 LEU A 26 2.276 2.973 0.020 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.293 0.138 0.667 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.479 0.572 -0.855 1.00 0.00 H new ATOM 0 HD23 LEU A 26 4.087 -0.188 -0.891 1.00 0.00 H new ATOM 382 N GLU A 27 4.572 1.964 -4.890 1.00 0.00 N ATOM 383 CA GLU A 27 4.623 2.551 -6.224 1.00 0.00 C ATOM 384 C GLU A 27 3.296 3.217 -6.576 1.00 0.00 C ATOM 385 O GLU A 27 2.228 2.750 -6.178 1.00 0.00 O ATOM 386 CB GLU A 27 4.960 1.480 -7.264 1.00 0.00 C ATOM 387 CG GLU A 27 4.789 1.950 -8.699 1.00 0.00 C ATOM 388 CD GLU A 27 5.535 1.079 -9.691 1.00 0.00 C ATOM 389 OE1 GLU A 27 5.137 -0.092 -9.867 1.00 0.00 O ATOM 390 OE2 GLU A 27 6.515 1.567 -10.290 1.00 0.00 O ATOM 0 H GLU A 27 3.820 1.288 -4.754 1.00 0.00 H new ATOM 0 HA GLU A 27 5.404 3.311 -6.229 1.00 0.00 H new ATOM 0 HB2 GLU A 27 5.990 1.155 -7.117 1.00 0.00 H new ATOM 0 HB3 GLU A 27 4.324 0.611 -7.097 1.00 0.00 H new ATOM 0 HG2 GLU A 27 3.729 1.956 -8.952 1.00 0.00 H new ATOM 0 HG3 GLU A 27 5.143 2.977 -8.785 1.00 0.00 H new ATOM 397 N LYS A 28 3.370 4.312 -7.324 1.00 0.00 N ATOM 398 CA LYS A 28 2.177 5.044 -7.732 1.00 0.00 C ATOM 399 C LYS A 28 1.174 4.116 -8.409 1.00 0.00 C ATOM 400 O LYS A 28 1.399 3.652 -9.525 1.00 0.00 O ATOM 401 CB LYS A 28 2.552 6.185 -8.680 1.00 0.00 C ATOM 402 CG LYS A 28 1.352 6.910 -9.264 1.00 0.00 C ATOM 403 CD LYS A 28 1.700 8.335 -9.661 1.00 0.00 C ATOM 404 CE LYS A 28 1.528 9.296 -8.495 1.00 0.00 C ATOM 405 NZ LYS A 28 0.095 9.614 -8.244 1.00 0.00 N ATOM 0 H LYS A 28 4.245 4.713 -7.661 1.00 0.00 H new ATOM 0 HA LYS A 28 1.714 5.461 -6.837 1.00 0.00 H new ATOM 0 HB2 LYS A 28 3.174 6.902 -8.144 1.00 0.00 H new ATOM 0 HB3 LYS A 28 3.156 5.786 -9.494 1.00 0.00 H new ATOM 0 HG2 LYS A 28 0.987 6.367 -10.136 1.00 0.00 H new ATOM 0 HG3 LYS A 28 0.543 6.922 -8.534 1.00 0.00 H new ATOM 0 HD2 LYS A 28 2.730 8.374 -10.017 1.00 0.00 H new ATOM 0 HD3 LYS A 28 1.065 8.649 -10.489 1.00 0.00 H new ATOM 0 HE2 LYS A 28 1.966 8.859 -7.597 1.00 0.00 H new ATOM 0 HE3 LYS A 28 2.074 10.217 -8.700 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -0.044 10.644 -8.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -0.494 9.159 -8.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -0.179 9.261 -7.305 1.00 0.00 H new ATOM 419 N GLY A 29 0.065 3.850 -7.725 1.00 0.00 N ATOM 420 CA GLY A 29 -0.956 2.979 -8.277 1.00 0.00 C ATOM 421 C GLY A 29 -0.769 1.532 -7.866 1.00 0.00 C ATOM 422 O GLY A 29 -1.056 0.618 -8.639 1.00 0.00 O ATOM 0 H GLY A 29 -0.144 4.222 -6.799 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -1.937 3.322 -7.950 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -0.940 3.049 -9.365 1.00 0.00 H new ATOM 426 N ASP A 30 -0.285 1.324 -6.646 1.00 0.00 N ATOM 427 CA ASP A 30 -0.059 -0.023 -6.133 1.00 0.00 C ATOM 428 C ASP A 30 -0.992 -0.323 -4.964 1.00 0.00 C ATOM 429 O ASP A 30 -1.068 0.445 -4.005 1.00 0.00 O ATOM 430 CB ASP A 30 1.397 -0.186 -5.694 1.00 0.00 C ATOM 431 CG ASP A 30 2.294 -0.646 -6.826 1.00 0.00 C ATOM 432 OD1 ASP A 30 1.994 -0.316 -7.993 1.00 0.00 O ATOM 433 OD2 ASP A 30 3.297 -1.337 -6.546 1.00 0.00 O ATOM 0 H ASP A 30 -0.042 2.070 -5.994 1.00 0.00 H new ATOM 0 HA ASP A 30 -0.271 -0.731 -6.934 1.00 0.00 H new ATOM 0 HB2 ASP A 30 1.765 0.764 -5.306 1.00 0.00 H new ATOM 0 HB3 ASP A 30 1.449 -0.906 -4.877 1.00 0.00 H new ATOM 438 N ILE A 31 -1.702 -1.443 -5.053 1.00 0.00 N ATOM 439 CA ILE A 31 -2.630 -1.844 -4.003 1.00 0.00 C ATOM 440 C ILE A 31 -1.912 -2.609 -2.897 1.00 0.00 C ATOM 441 O ILE A 31 -1.191 -3.572 -3.161 1.00 0.00 O ATOM 442 CB ILE A 31 -3.768 -2.718 -4.561 1.00 0.00 C ATOM 443 CG1 ILE A 31 -4.588 -1.933 -5.586 1.00 0.00 C ATOM 444 CG2 ILE A 31 -4.657 -3.215 -3.432 1.00 0.00 C ATOM 445 CD1 ILE A 31 -5.215 -0.676 -5.024 1.00 0.00 C ATOM 0 H ILE A 31 -1.652 -2.088 -5.841 1.00 0.00 H new ATOM 0 HA ILE A 31 -3.055 -0.928 -3.591 1.00 0.00 H new ATOM 0 HB ILE A 31 -3.330 -3.583 -5.060 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -3.946 -1.665 -6.425 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -5.374 -2.577 -5.980 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -5.457 -3.831 -3.843 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -4.064 -3.807 -2.736 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -5.089 -2.363 -2.907 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -5.781 -0.171 -5.806 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -5.884 -0.938 -4.204 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -4.433 -0.012 -4.656 1.00 0.00 H new ATOM 457 N VAL A 32 -2.113 -2.175 -1.657 1.00 0.00 N ATOM 458 CA VAL A 32 -1.487 -2.821 -0.510 1.00 0.00 C ATOM 459 C VAL A 32 -2.534 -3.427 0.419 1.00 0.00 C ATOM 460 O VAL A 32 -3.582 -2.828 0.664 1.00 0.00 O ATOM 461 CB VAL A 32 -0.621 -1.829 0.289 1.00 0.00 C ATOM 462 CG1 VAL A 32 0.147 -2.553 1.385 1.00 0.00 C ATOM 463 CG2 VAL A 32 0.329 -1.086 -0.637 1.00 0.00 C ATOM 0 H VAL A 32 -2.705 -1.378 -1.421 1.00 0.00 H new ATOM 0 HA VAL A 32 -0.850 -3.614 -0.902 1.00 0.00 H new ATOM 0 HB VAL A 32 -1.278 -1.098 0.761 1.00 0.00 H new ATOM 0 HG11 VAL A 32 0.753 -1.836 1.939 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -0.556 -3.035 2.064 1.00 0.00 H new ATOM 0 HG13 VAL A 32 0.795 -3.307 0.938 1.00 0.00 H new ATOM 0 HG21 VAL A 32 0.933 -0.389 -0.056 1.00 0.00 H new ATOM 0 HG22 VAL A 32 0.981 -1.801 -1.139 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -0.245 -0.534 -1.381 1.00 0.00 H new ATOM 473 N ILE A 33 -2.243 -4.618 0.932 1.00 0.00 N ATOM 474 CA ILE A 33 -3.159 -5.304 1.835 1.00 0.00 C ATOM 475 C ILE A 33 -2.982 -4.820 3.270 1.00 0.00 C ATOM 476 O ILE A 33 -2.042 -5.219 3.959 1.00 0.00 O ATOM 477 CB ILE A 33 -2.955 -6.830 1.791 1.00 0.00 C ATOM 478 CG1 ILE A 33 -3.228 -7.362 0.383 1.00 0.00 C ATOM 479 CG2 ILE A 33 -3.858 -7.514 2.806 1.00 0.00 C ATOM 480 CD1 ILE A 33 -2.588 -8.705 0.110 1.00 0.00 C ATOM 0 H ILE A 33 -1.381 -5.127 0.738 1.00 0.00 H new ATOM 0 HA ILE A 33 -4.169 -5.071 1.497 1.00 0.00 H new ATOM 0 HB ILE A 33 -1.919 -7.051 2.048 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -4.305 -7.446 0.237 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -2.863 -6.639 -0.347 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -3.703 -8.592 2.763 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -3.620 -7.153 3.806 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -4.899 -7.288 2.577 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -2.823 -9.020 -0.906 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -1.507 -8.623 0.223 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -2.972 -9.441 0.816 1.00 0.00 H new ATOM 492 N ILE A 34 -3.891 -3.960 3.715 1.00 0.00 N ATOM 493 CA ILE A 34 -3.837 -3.424 5.070 1.00 0.00 C ATOM 494 C ILE A 34 -4.005 -4.530 6.106 1.00 0.00 C ATOM 495 O ILE A 34 -4.989 -5.269 6.086 1.00 0.00 O ATOM 496 CB ILE A 34 -4.922 -2.354 5.296 1.00 0.00 C ATOM 497 CG1 ILE A 34 -4.744 -1.199 4.309 1.00 0.00 C ATOM 498 CG2 ILE A 34 -4.873 -1.846 6.729 1.00 0.00 C ATOM 499 CD1 ILE A 34 -5.935 -0.269 4.247 1.00 0.00 C ATOM 0 H ILE A 34 -4.674 -3.619 3.157 1.00 0.00 H new ATOM 0 HA ILE A 34 -2.856 -2.965 5.189 1.00 0.00 H new ATOM 0 HB ILE A 34 -5.899 -2.806 5.124 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.860 -0.626 4.588 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.559 -1.606 3.315 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -5.645 -1.091 6.874 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -5.044 -2.676 7.415 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.895 -1.407 6.926 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -5.739 0.526 3.527 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -6.818 -0.829 3.938 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -6.108 0.167 5.231 1.00 0.00 H new ATOM 511 N HIS A 35 -3.038 -4.637 7.012 1.00 0.00 N ATOM 512 CA HIS A 35 -3.080 -5.652 8.058 1.00 0.00 C ATOM 513 C HIS A 35 -3.407 -5.024 9.410 1.00 0.00 C ATOM 514 O HIS A 35 -4.318 -5.470 10.106 1.00 0.00 O ATOM 515 CB HIS A 35 -1.743 -6.390 8.136 1.00 0.00 C ATOM 516 CG HIS A 35 -1.618 -7.508 7.147 1.00 0.00 C ATOM 517 ND1 HIS A 35 -0.881 -8.648 7.390 1.00 0.00 N ATOM 518 CD2 HIS A 35 -2.142 -7.657 5.908 1.00 0.00 C ATOM 519 CE1 HIS A 35 -0.957 -9.450 6.342 1.00 0.00 C ATOM 520 NE2 HIS A 35 -1.717 -8.872 5.429 1.00 0.00 N ATOM 0 H HIS A 35 -2.216 -4.033 7.043 1.00 0.00 H new ATOM 0 HA HIS A 35 -3.866 -6.365 7.808 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.934 -5.678 7.971 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.616 -6.790 9.142 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -2.776 -6.952 5.392 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -0.479 -10.414 6.248 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -1.950 -9.264 4.517 1.00 0.00 H new ATOM 529 N GLU A 36 -2.657 -3.989 9.774 1.00 0.00 N ATOM 530 CA GLU A 36 -2.868 -3.303 11.043 1.00 0.00 C ATOM 531 C GLU A 36 -2.590 -1.809 10.907 1.00 0.00 C ATOM 532 O GLU A 36 -1.589 -1.403 10.315 1.00 0.00 O ATOM 533 CB GLU A 36 -1.970 -3.903 12.128 1.00 0.00 C ATOM 534 CG GLU A 36 -2.320 -5.338 12.482 1.00 0.00 C ATOM 535 CD GLU A 36 -1.234 -6.021 13.292 1.00 0.00 C ATOM 536 OE1 GLU A 36 -0.224 -6.442 12.691 1.00 0.00 O ATOM 537 OE2 GLU A 36 -1.395 -6.133 14.525 1.00 0.00 O ATOM 0 H GLU A 36 -1.899 -3.607 9.209 1.00 0.00 H new ATOM 0 HA GLU A 36 -3.911 -3.436 11.329 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -0.933 -3.863 11.793 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -2.039 -3.289 13.026 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -3.252 -5.352 13.047 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -2.494 -5.902 11.566 1.00 0.00 H new ATOM 544 N LYS A 37 -3.483 -0.994 11.458 1.00 0.00 N ATOM 545 CA LYS A 37 -3.335 0.456 11.400 1.00 0.00 C ATOM 546 C LYS A 37 -3.517 1.077 12.781 1.00 0.00 C ATOM 547 O LYS A 37 -4.492 1.786 13.031 1.00 0.00 O ATOM 548 CB LYS A 37 -4.351 1.053 10.423 1.00 0.00 C ATOM 549 CG LYS A 37 -4.408 0.331 9.088 1.00 0.00 C ATOM 550 CD LYS A 37 -5.549 0.843 8.225 1.00 0.00 C ATOM 551 CE LYS A 37 -6.896 0.359 8.737 1.00 0.00 C ATOM 552 NZ LYS A 37 -7.988 1.322 8.424 1.00 0.00 N ATOM 0 H LYS A 37 -4.318 -1.313 11.950 1.00 0.00 H new ATOM 0 HA LYS A 37 -2.327 0.680 11.050 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -5.340 1.030 10.881 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -4.104 2.100 10.250 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -3.464 0.465 8.561 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -4.530 -0.739 9.257 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -5.535 1.933 8.210 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -5.408 0.508 7.197 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -7.127 -0.609 8.292 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -6.842 0.209 9.815 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -8.890 0.955 8.790 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -7.781 2.239 8.870 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -8.057 1.446 7.394 1.00 0.00 H new ATOM 566 N LYS A 38 -2.571 0.808 13.675 1.00 0.00 N ATOM 567 CA LYS A 38 -2.624 1.342 15.030 1.00 0.00 C ATOM 568 C LYS A 38 -1.653 2.507 15.194 1.00 0.00 C ATOM 569 O LYS A 38 -0.797 2.492 16.078 1.00 0.00 O ATOM 570 CB LYS A 38 -2.298 0.245 16.046 1.00 0.00 C ATOM 571 CG LYS A 38 -0.933 -0.388 15.840 1.00 0.00 C ATOM 572 CD LYS A 38 -1.013 -1.604 14.932 1.00 0.00 C ATOM 573 CE LYS A 38 -1.245 -2.880 15.728 1.00 0.00 C ATOM 574 NZ LYS A 38 0.018 -3.400 16.321 1.00 0.00 N ATOM 0 H LYS A 38 -1.758 0.223 13.485 1.00 0.00 H new ATOM 0 HA LYS A 38 -3.635 1.707 15.211 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -2.346 0.666 17.050 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -3.062 -0.531 15.988 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -0.252 0.346 15.408 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -0.517 -0.680 16.804 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -1.822 -1.470 14.213 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -0.090 -1.694 14.360 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -1.967 -2.687 16.522 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -1.681 -3.639 15.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -0.182 -4.270 16.855 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 0.698 -3.608 15.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 0.421 -2.686 16.960 1.00 0.00 H new ATOM 588 N GLU A 39 -1.794 3.514 14.338 1.00 0.00 N ATOM 589 CA GLU A 39 -0.928 4.686 14.390 1.00 0.00 C ATOM 590 C GLU A 39 -1.576 5.873 13.682 1.00 0.00 C ATOM 591 O GLU A 39 -2.698 5.774 13.186 1.00 0.00 O ATOM 592 CB GLU A 39 0.427 4.376 13.752 1.00 0.00 C ATOM 593 CG GLU A 39 1.454 3.837 14.734 1.00 0.00 C ATOM 594 CD GLU A 39 1.491 4.625 16.029 1.00 0.00 C ATOM 595 OE1 GLU A 39 1.964 5.780 16.008 1.00 0.00 O ATOM 596 OE2 GLU A 39 1.046 4.085 17.064 1.00 0.00 O ATOM 0 H GLU A 39 -2.499 3.542 13.601 1.00 0.00 H new ATOM 0 HA GLU A 39 -0.777 4.947 15.437 1.00 0.00 H new ATOM 0 HB2 GLU A 39 0.285 3.649 12.953 1.00 0.00 H new ATOM 0 HB3 GLU A 39 0.818 5.283 13.292 1.00 0.00 H new ATOM 0 HG2 GLU A 39 1.228 2.794 14.954 1.00 0.00 H new ATOM 0 HG3 GLU A 39 2.441 3.859 14.271 1.00 0.00 H new ATOM 603 N GLU A 40 -0.861 6.992 13.641 1.00 0.00 N ATOM 604 CA GLU A 40 -1.367 8.198 12.995 1.00 0.00 C ATOM 605 C GLU A 40 -1.167 8.130 11.484 1.00 0.00 C ATOM 606 O GLU A 40 -2.029 8.551 10.713 1.00 0.00 O ATOM 607 CB GLU A 40 -0.668 9.437 13.558 1.00 0.00 C ATOM 608 CG GLU A 40 -0.930 9.664 15.038 1.00 0.00 C ATOM 609 CD GLU A 40 -0.841 11.127 15.428 1.00 0.00 C ATOM 610 OE1 GLU A 40 -1.819 11.866 15.191 1.00 0.00 O ATOM 611 OE2 GLU A 40 0.208 11.532 15.971 1.00 0.00 O ATOM 0 H GLU A 40 0.070 7.089 14.047 1.00 0.00 H new ATOM 0 HA GLU A 40 -2.435 8.268 13.200 1.00 0.00 H new ATOM 0 HB2 GLU A 40 0.406 9.342 13.398 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -0.997 10.314 13.001 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -1.920 9.284 15.290 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -0.210 9.091 15.623 1.00 0.00 H new ATOM 618 N GLY A 41 -0.022 7.598 11.067 1.00 0.00 N ATOM 619 CA GLY A 41 0.272 7.486 9.650 1.00 0.00 C ATOM 620 C GLY A 41 1.134 6.281 9.331 1.00 0.00 C ATOM 621 O GLY A 41 1.625 6.140 8.211 1.00 0.00 O ATOM 0 H GLY A 41 0.707 7.243 11.685 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -0.662 7.419 9.092 1.00 0.00 H new ATOM 0 HA3 GLY A 41 0.779 8.391 9.315 1.00 0.00 H new ATOM 625 N TRP A 42 1.319 5.410 10.317 1.00 0.00 N ATOM 626 CA TRP A 42 2.131 4.212 10.135 1.00 0.00 C ATOM 627 C TRP A 42 1.249 2.984 9.934 1.00 0.00 C ATOM 628 O TRP A 42 0.752 2.401 10.898 1.00 0.00 O ATOM 629 CB TRP A 42 3.048 4.005 11.341 1.00 0.00 C ATOM 630 CG TRP A 42 3.886 5.205 11.663 1.00 0.00 C ATOM 631 CD1 TRP A 42 3.596 6.188 12.566 1.00 0.00 C ATOM 632 CD2 TRP A 42 5.149 5.550 11.084 1.00 0.00 C ATOM 633 NE1 TRP A 42 4.603 7.123 12.582 1.00 0.00 N ATOM 634 CE2 TRP A 42 5.567 6.754 11.683 1.00 0.00 C ATOM 635 CE3 TRP A 42 5.967 4.957 10.118 1.00 0.00 C ATOM 636 CZ2 TRP A 42 6.767 7.375 11.346 1.00 0.00 C ATOM 637 CZ3 TRP A 42 7.158 5.575 9.785 1.00 0.00 C ATOM 638 CH2 TRP A 42 7.549 6.773 10.397 1.00 0.00 C ATOM 0 H TRP A 42 0.918 5.511 11.250 1.00 0.00 H new ATOM 0 HA TRP A 42 2.742 4.348 9.243 1.00 0.00 H new ATOM 0 HB2 TRP A 42 2.441 3.751 12.210 1.00 0.00 H new ATOM 0 HB3 TRP A 42 3.702 3.155 11.149 1.00 0.00 H new ATOM 0 HD1 TRP A 42 2.706 6.225 13.177 1.00 0.00 H new ATOM 0 HE1 TRP A 42 4.628 7.957 13.169 1.00 0.00 H new ATOM 0 HE3 TRP A 42 5.674 4.033 9.641 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 7.070 8.299 11.817 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 7.798 5.126 9.040 1.00 0.00 H new ATOM 0 HH2 TRP A 42 8.486 7.231 10.115 1.00 0.00 H new ATOM 649 N TRP A 43 1.061 2.596 8.678 1.00 0.00 N ATOM 650 CA TRP A 43 0.239 1.436 8.352 1.00 0.00 C ATOM 651 C TRP A 43 1.108 0.214 8.075 1.00 0.00 C ATOM 652 O TRP A 43 2.235 0.337 7.595 1.00 0.00 O ATOM 653 CB TRP A 43 -0.644 1.735 7.139 1.00 0.00 C ATOM 654 CG TRP A 43 -1.809 2.622 7.458 1.00 0.00 C ATOM 655 CD1 TRP A 43 -1.966 3.402 8.567 1.00 0.00 C ATOM 656 CD2 TRP A 43 -2.981 2.816 6.658 1.00 0.00 C ATOM 657 NE1 TRP A 43 -3.165 4.071 8.506 1.00 0.00 N ATOM 658 CE2 TRP A 43 -3.806 3.729 7.344 1.00 0.00 C ATOM 659 CE3 TRP A 43 -3.413 2.311 5.429 1.00 0.00 C ATOM 660 CZ2 TRP A 43 -5.036 4.144 6.841 1.00 0.00 C ATOM 661 CZ3 TRP A 43 -4.634 2.723 4.931 1.00 0.00 C ATOM 662 CH2 TRP A 43 -5.434 3.632 5.635 1.00 0.00 C ATOM 0 H TRP A 43 1.466 3.067 7.869 1.00 0.00 H new ATOM 0 HA TRP A 43 -0.397 1.220 9.210 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -0.038 2.207 6.365 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -1.013 0.796 6.727 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -1.253 3.482 9.374 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -3.520 4.717 9.211 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -2.803 1.611 4.878 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -5.654 4.845 7.383 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -4.978 2.338 3.982 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -6.383 3.935 5.218 1.00 0.00 H new ATOM 673 N PHE A 44 0.577 -0.966 8.379 1.00 0.00 N ATOM 674 CA PHE A 44 1.305 -2.211 8.163 1.00 0.00 C ATOM 675 C PHE A 44 0.545 -3.127 7.209 1.00 0.00 C ATOM 676 O PHE A 44 -0.665 -3.306 7.335 1.00 0.00 O ATOM 677 CB PHE A 44 1.541 -2.926 9.495 1.00 0.00 C ATOM 678 CG PHE A 44 2.194 -4.270 9.346 1.00 0.00 C ATOM 679 CD1 PHE A 44 3.558 -4.373 9.128 1.00 0.00 C ATOM 680 CD2 PHE A 44 1.443 -5.432 9.423 1.00 0.00 C ATOM 681 CE1 PHE A 44 4.162 -5.609 8.991 1.00 0.00 C ATOM 682 CE2 PHE A 44 2.041 -6.671 9.287 1.00 0.00 C ATOM 683 CZ PHE A 44 3.402 -6.759 9.069 1.00 0.00 C ATOM 0 H PHE A 44 -0.355 -1.086 8.776 1.00 0.00 H new ATOM 0 HA PHE A 44 2.268 -1.967 7.714 1.00 0.00 H new ATOM 0 HB2 PHE A 44 2.164 -2.297 10.131 1.00 0.00 H new ATOM 0 HB3 PHE A 44 0.586 -3.049 10.006 1.00 0.00 H new ATOM 0 HD1 PHE A 44 4.157 -3.477 9.064 1.00 0.00 H new ATOM 0 HD2 PHE A 44 0.378 -5.369 9.591 1.00 0.00 H new ATOM 0 HE1 PHE A 44 5.227 -5.675 8.823 1.00 0.00 H new ATOM 0 HE2 PHE A 44 1.445 -7.569 9.351 1.00 0.00 H new ATOM 0 HZ PHE A 44 3.871 -7.726 8.960 1.00 0.00 H new ATOM 693 N GLY A 45 1.266 -3.704 6.252 1.00 0.00 N ATOM 694 CA GLY A 45 0.644 -4.594 5.289 1.00 0.00 C ATOM 695 C GLY A 45 1.601 -5.027 4.197 1.00 0.00 C ATOM 696 O GLY A 45 2.767 -4.633 4.192 1.00 0.00 O ATOM 0 H GLY A 45 2.269 -3.571 6.127 1.00 0.00 H new ATOM 0 HA2 GLY A 45 0.265 -5.476 5.806 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -0.214 -4.095 4.839 1.00 0.00 H new ATOM 700 N SER A 46 1.108 -5.841 3.269 1.00 0.00 N ATOM 701 CA SER A 46 1.930 -6.332 2.169 1.00 0.00 C ATOM 702 C SER A 46 1.505 -5.699 0.848 1.00 0.00 C ATOM 703 O SER A 46 0.314 -5.598 0.549 1.00 0.00 O ATOM 704 CB SER A 46 1.831 -7.856 2.072 1.00 0.00 C ATOM 705 OG SER A 46 2.853 -8.382 1.243 1.00 0.00 O ATOM 0 H SER A 46 0.144 -6.174 3.257 1.00 0.00 H new ATOM 0 HA SER A 46 2.965 -6.053 2.369 1.00 0.00 H new ATOM 0 HB2 SER A 46 1.906 -8.292 3.068 1.00 0.00 H new ATOM 0 HB3 SER A 46 0.856 -8.136 1.674 1.00 0.00 H new ATOM 0 HG SER A 46 2.769 -9.357 1.199 1.00 0.00 H new ATOM 711 N LEU A 47 2.487 -5.274 0.060 1.00 0.00 N ATOM 712 CA LEU A 47 2.216 -4.649 -1.230 1.00 0.00 C ATOM 713 C LEU A 47 2.108 -5.699 -2.331 1.00 0.00 C ATOM 714 O LEU A 47 1.013 -6.018 -2.793 1.00 0.00 O ATOM 715 CB LEU A 47 3.317 -3.645 -1.574 1.00 0.00 C ATOM 716 CG LEU A 47 3.440 -3.262 -3.049 1.00 0.00 C ATOM 717 CD1 LEU A 47 2.073 -2.938 -3.632 1.00 0.00 C ATOM 718 CD2 LEU A 47 4.387 -2.082 -3.217 1.00 0.00 C ATOM 0 H LEU A 47 3.477 -5.351 0.292 1.00 0.00 H new ATOM 0 HA LEU A 47 1.263 -4.124 -1.159 1.00 0.00 H new ATOM 0 HB2 LEU A 47 3.146 -2.736 -0.997 1.00 0.00 H new ATOM 0 HB3 LEU A 47 4.271 -4.056 -1.245 1.00 0.00 H new ATOM 0 HG LEU A 47 3.852 -4.113 -3.592 1.00 0.00 H new ATOM 0 HD11 LEU A 47 2.180 -2.668 -4.682 1.00 0.00 H new ATOM 0 HD12 LEU A 47 1.425 -3.810 -3.546 1.00 0.00 H new ATOM 0 HD13 LEU A 47 1.633 -2.104 -3.086 1.00 0.00 H new ATOM 0 HD21 LEU A 47 4.462 -1.823 -4.273 1.00 0.00 H new ATOM 0 HD22 LEU A 47 4.005 -1.226 -2.660 1.00 0.00 H new ATOM 0 HD23 LEU A 47 5.373 -2.350 -2.838 1.00 0.00 H new ATOM 730 N ASN A 48 3.252 -6.234 -2.746 1.00 0.00 N ATOM 731 CA ASN A 48 3.286 -7.250 -3.792 1.00 0.00 C ATOM 732 C ASN A 48 3.922 -8.539 -3.278 1.00 0.00 C ATOM 733 O ASN A 48 4.756 -9.143 -3.952 1.00 0.00 O ATOM 734 CB ASN A 48 4.060 -6.735 -5.007 1.00 0.00 C ATOM 735 CG ASN A 48 3.164 -6.029 -6.006 1.00 0.00 C ATOM 736 OD1 ASN A 48 2.026 -6.440 -6.236 1.00 0.00 O ATOM 737 ND2 ASN A 48 3.674 -4.959 -6.605 1.00 0.00 N ATOM 0 H ASN A 48 4.167 -5.981 -2.374 1.00 0.00 H new ATOM 0 HA ASN A 48 2.259 -7.465 -4.088 1.00 0.00 H new ATOM 0 HB2 ASN A 48 4.839 -6.049 -4.674 1.00 0.00 H new ATOM 0 HB3 ASN A 48 4.559 -7.571 -5.498 1.00 0.00 H new ATOM 0 HD21 ASN A 48 3.118 -4.442 -7.286 1.00 0.00 H new ATOM 0 HD22 ASN A 48 4.622 -4.654 -6.384 1.00 0.00 H new ATOM 744 N GLY A 49 3.521 -8.954 -2.080 1.00 0.00 N ATOM 745 CA GLY A 49 4.061 -10.168 -1.497 1.00 0.00 C ATOM 746 C GLY A 49 5.067 -9.885 -0.399 1.00 0.00 C ATOM 747 O GLY A 49 5.624 -10.808 0.196 1.00 0.00 O ATOM 0 H GLY A 49 2.832 -8.471 -1.503 1.00 0.00 H new ATOM 0 HA2 GLY A 49 3.245 -10.767 -1.093 1.00 0.00 H new ATOM 0 HA3 GLY A 49 4.537 -10.762 -2.277 1.00 0.00 H new ATOM 751 N LYS A 50 5.303 -8.606 -0.130 1.00 0.00 N ATOM 752 CA LYS A 50 6.250 -8.203 0.904 1.00 0.00 C ATOM 753 C LYS A 50 5.569 -7.332 1.955 1.00 0.00 C ATOM 754 O LYS A 50 5.018 -6.277 1.641 1.00 0.00 O ATOM 755 CB LYS A 50 7.424 -7.445 0.281 1.00 0.00 C ATOM 756 CG LYS A 50 8.566 -8.346 -0.156 1.00 0.00 C ATOM 757 CD LYS A 50 9.831 -7.549 -0.431 1.00 0.00 C ATOM 758 CE LYS A 50 10.566 -7.208 0.856 1.00 0.00 C ATOM 759 NZ LYS A 50 11.639 -6.200 0.631 1.00 0.00 N ATOM 0 H LYS A 50 4.852 -7.830 -0.614 1.00 0.00 H new ATOM 0 HA LYS A 50 6.624 -9.104 1.391 1.00 0.00 H new ATOM 0 HB2 LYS A 50 7.066 -6.882 -0.581 1.00 0.00 H new ATOM 0 HB3 LYS A 50 7.800 -6.719 1.002 1.00 0.00 H new ATOM 0 HG2 LYS A 50 8.763 -9.087 0.619 1.00 0.00 H new ATOM 0 HG3 LYS A 50 8.277 -8.892 -1.054 1.00 0.00 H new ATOM 0 HD2 LYS A 50 10.488 -8.122 -1.086 1.00 0.00 H new ATOM 0 HD3 LYS A 50 9.576 -6.631 -0.960 1.00 0.00 H new ATOM 0 HE2 LYS A 50 9.856 -6.825 1.589 1.00 0.00 H new ATOM 0 HE3 LYS A 50 11.001 -8.114 1.277 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 12.116 -5.994 1.532 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 12.330 -6.575 -0.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 11.221 -5.326 0.253 1.00 0.00 H new ATOM 773 N LYS A 51 5.612 -7.780 3.206 1.00 0.00 N ATOM 774 CA LYS A 51 5.002 -7.041 4.305 1.00 0.00 C ATOM 775 C LYS A 51 5.982 -6.029 4.890 1.00 0.00 C ATOM 776 O LYS A 51 7.197 -6.204 4.801 1.00 0.00 O ATOM 777 CB LYS A 51 4.535 -8.005 5.397 1.00 0.00 C ATOM 778 CG LYS A 51 3.093 -8.456 5.235 1.00 0.00 C ATOM 779 CD LYS A 51 2.551 -9.063 6.517 1.00 0.00 C ATOM 780 CE LYS A 51 2.837 -10.555 6.592 1.00 0.00 C ATOM 781 NZ LYS A 51 2.613 -11.096 7.961 1.00 0.00 N ATOM 0 H LYS A 51 6.063 -8.652 3.484 1.00 0.00 H new ATOM 0 HA LYS A 51 4.140 -6.501 3.913 1.00 0.00 H new ATOM 0 HB2 LYS A 51 5.183 -8.881 5.398 1.00 0.00 H new ATOM 0 HB3 LYS A 51 4.649 -7.523 6.368 1.00 0.00 H new ATOM 0 HG2 LYS A 51 2.476 -7.606 4.945 1.00 0.00 H new ATOM 0 HG3 LYS A 51 3.028 -9.187 4.429 1.00 0.00 H new ATOM 0 HD2 LYS A 51 2.999 -8.562 7.375 1.00 0.00 H new ATOM 0 HD3 LYS A 51 1.476 -8.894 6.574 1.00 0.00 H new ATOM 0 HE2 LYS A 51 2.198 -11.083 5.884 1.00 0.00 H new ATOM 0 HE3 LYS A 51 3.868 -10.742 6.292 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 2.819 -12.115 7.969 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 3.241 -10.610 8.633 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 1.623 -10.941 8.238 1.00 0.00 H new ATOM 795 N GLY A 52 5.446 -4.970 5.490 1.00 0.00 N ATOM 796 CA GLY A 52 6.288 -3.947 6.082 1.00 0.00 C ATOM 797 C GLY A 52 5.507 -2.708 6.473 1.00 0.00 C ATOM 798 O GLY A 52 4.296 -2.636 6.261 1.00 0.00 O ATOM 0 H GLY A 52 4.444 -4.803 5.576 1.00 0.00 H new ATOM 0 HA2 GLY A 52 6.783 -4.354 6.964 1.00 0.00 H new ATOM 0 HA3 GLY A 52 7.071 -3.671 5.375 1.00 0.00 H new ATOM 802 N HIS A 53 6.200 -1.730 7.047 1.00 0.00 N ATOM 803 CA HIS A 53 5.563 -0.488 7.470 1.00 0.00 C ATOM 804 C HIS A 53 5.634 0.562 6.365 1.00 0.00 C ATOM 805 O HIS A 53 6.663 0.717 5.707 1.00 0.00 O ATOM 806 CB HIS A 53 6.229 0.045 8.739 1.00 0.00 C ATOM 807 CG HIS A 53 6.033 -0.838 9.933 1.00 0.00 C ATOM 808 ND1 HIS A 53 6.888 -1.871 10.253 1.00 0.00 N ATOM 809 CD2 HIS A 53 5.074 -0.835 10.888 1.00 0.00 C ATOM 810 CE1 HIS A 53 6.462 -2.467 11.353 1.00 0.00 C ATOM 811 NE2 HIS A 53 5.363 -1.858 11.758 1.00 0.00 N ATOM 0 H HIS A 53 7.203 -1.773 7.230 1.00 0.00 H new ATOM 0 HA HIS A 53 4.515 -0.699 7.680 1.00 0.00 H new ATOM 0 HB2 HIS A 53 7.297 0.164 8.557 1.00 0.00 H new ATOM 0 HB3 HIS A 53 5.831 1.035 8.960 1.00 0.00 H new ATOM 0 HD1 HIS A 53 7.719 -2.134 9.724 1.00 0.00 H new ATOM 0 HD2 HIS A 53 4.237 -0.155 10.954 1.00 0.00 H new ATOM 0 HE1 HIS A 53 6.933 -3.309 11.838 1.00 0.00 H new ATOM 820 N PHE A 54 4.533 1.280 6.166 1.00 0.00 N ATOM 821 CA PHE A 54 4.470 2.314 5.140 1.00 0.00 C ATOM 822 C PHE A 54 3.590 3.476 5.592 1.00 0.00 C ATOM 823 O PHE A 54 2.691 3.322 6.420 1.00 0.00 O ATOM 824 CB PHE A 54 3.932 1.731 3.832 1.00 0.00 C ATOM 825 CG PHE A 54 2.627 1.005 3.991 1.00 0.00 C ATOM 826 CD1 PHE A 54 1.426 1.694 3.947 1.00 0.00 C ATOM 827 CD2 PHE A 54 2.601 -0.367 4.184 1.00 0.00 C ATOM 828 CE1 PHE A 54 0.223 1.029 4.092 1.00 0.00 C ATOM 829 CE2 PHE A 54 1.401 -1.037 4.330 1.00 0.00 C ATOM 830 CZ PHE A 54 0.211 -0.338 4.285 1.00 0.00 C ATOM 0 H PHE A 54 3.673 1.165 6.702 1.00 0.00 H new ATOM 0 HA PHE A 54 5.480 2.689 4.975 1.00 0.00 H new ATOM 0 HB2 PHE A 54 3.804 2.537 3.110 1.00 0.00 H new ATOM 0 HB3 PHE A 54 4.672 1.046 3.418 1.00 0.00 H new ATOM 0 HD1 PHE A 54 1.430 2.764 3.798 1.00 0.00 H new ATOM 0 HD2 PHE A 54 3.529 -0.919 4.221 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -0.706 1.578 4.054 1.00 0.00 H new ATOM 0 HE2 PHE A 54 1.394 -2.107 4.479 1.00 0.00 H new ATOM 0 HZ PHE A 54 -0.728 -0.860 4.401 1.00 0.00 H new ATOM 840 N PRO A 55 3.854 4.668 5.037 1.00 0.00 N ATOM 841 CA PRO A 55 3.098 5.880 5.368 1.00 0.00 C ATOM 842 C PRO A 55 1.671 5.837 4.833 1.00 0.00 C ATOM 843 O PRO A 55 1.440 5.458 3.685 1.00 0.00 O ATOM 844 CB PRO A 55 3.893 6.992 4.681 1.00 0.00 C ATOM 845 CG PRO A 55 4.602 6.314 3.559 1.00 0.00 C ATOM 846 CD PRO A 55 4.910 4.925 4.044 1.00 0.00 C ATOM 0 HA PRO A 55 2.994 6.014 6.445 1.00 0.00 H new ATOM 0 HB2 PRO A 55 3.235 7.780 4.315 1.00 0.00 H new ATOM 0 HB3 PRO A 55 4.597 7.459 5.370 1.00 0.00 H new ATOM 0 HG2 PRO A 55 3.980 6.286 2.664 1.00 0.00 H new ATOM 0 HG3 PRO A 55 5.516 6.847 3.296 1.00 0.00 H new ATOM 0 HD2 PRO A 55 4.882 4.200 3.231 1.00 0.00 H new ATOM 0 HD3 PRO A 55 5.903 4.866 4.489 1.00 0.00 H new ATOM 854 N ALA A 56 0.717 6.227 5.672 1.00 0.00 N ATOM 855 CA ALA A 56 -0.687 6.235 5.281 1.00 0.00 C ATOM 856 C ALA A 56 -0.974 7.355 4.286 1.00 0.00 C ATOM 857 O ALA A 56 -1.543 7.120 3.221 1.00 0.00 O ATOM 858 CB ALA A 56 -1.575 6.377 6.508 1.00 0.00 C ATOM 0 H ALA A 56 0.891 6.541 6.627 1.00 0.00 H new ATOM 0 HA ALA A 56 -0.908 5.286 4.793 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -2.621 6.382 6.202 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -1.398 5.540 7.184 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -1.343 7.311 7.019 1.00 0.00 H new ATOM 864 N ALA A 57 -0.576 8.572 4.641 1.00 0.00 N ATOM 865 CA ALA A 57 -0.790 9.727 3.778 1.00 0.00 C ATOM 866 C ALA A 57 -0.437 9.404 2.330 1.00 0.00 C ATOM 867 O ALA A 57 -0.919 10.055 1.403 1.00 0.00 O ATOM 868 CB ALA A 57 0.028 10.912 4.271 1.00 0.00 C ATOM 0 H ALA A 57 -0.104 8.784 5.520 1.00 0.00 H new ATOM 0 HA ALA A 57 -1.848 9.988 3.817 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -0.141 11.768 3.618 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -0.275 11.166 5.287 1.00 0.00 H new ATOM 0 HB3 ALA A 57 1.087 10.652 4.262 1.00 0.00 H new ATOM 874 N TYR A 58 0.407 8.395 2.143 1.00 0.00 N ATOM 875 CA TYR A 58 0.827 7.987 0.808 1.00 0.00 C ATOM 876 C TYR A 58 -0.214 7.075 0.165 1.00 0.00 C ATOM 877 O TYR A 58 -0.438 7.126 -1.045 1.00 0.00 O ATOM 878 CB TYR A 58 2.178 7.273 0.871 1.00 0.00 C ATOM 879 CG TYR A 58 3.360 8.215 0.902 1.00 0.00 C ATOM 880 CD1 TYR A 58 3.467 9.195 1.882 1.00 0.00 C ATOM 881 CD2 TYR A 58 4.369 8.126 -0.049 1.00 0.00 C ATOM 882 CE1 TYR A 58 4.545 10.058 1.913 1.00 0.00 C ATOM 883 CE2 TYR A 58 5.451 8.985 -0.023 1.00 0.00 C ATOM 884 CZ TYR A 58 5.534 9.949 0.959 1.00 0.00 C ATOM 885 OH TYR A 58 6.610 10.807 0.987 1.00 0.00 O ATOM 0 H TYR A 58 0.814 7.845 2.899 1.00 0.00 H new ATOM 0 HA TYR A 58 0.926 8.883 0.196 1.00 0.00 H new ATOM 0 HB2 TYR A 58 2.204 6.641 1.759 1.00 0.00 H new ATOM 0 HB3 TYR A 58 2.272 6.614 0.008 1.00 0.00 H new ATOM 0 HD1 TYR A 58 2.694 9.283 2.632 1.00 0.00 H new ATOM 0 HD2 TYR A 58 4.307 7.373 -0.821 1.00 0.00 H new ATOM 0 HE1 TYR A 58 4.613 10.814 2.681 1.00 0.00 H new ATOM 0 HE2 TYR A 58 6.228 8.902 -0.768 1.00 0.00 H new ATOM 0 HH TYR A 58 7.216 10.596 0.247 1.00 0.00 H new ATOM 895 N VAL A 59 -0.847 6.242 0.983 1.00 0.00 N ATOM 896 CA VAL A 59 -1.866 5.319 0.496 1.00 0.00 C ATOM 897 C VAL A 59 -3.263 5.784 0.890 1.00 0.00 C ATOM 898 O VAL A 59 -3.437 6.478 1.892 1.00 0.00 O ATOM 899 CB VAL A 59 -1.639 3.895 1.039 1.00 0.00 C ATOM 900 CG1 VAL A 59 -0.199 3.461 0.814 1.00 0.00 C ATOM 901 CG2 VAL A 59 -2.002 3.824 2.515 1.00 0.00 C ATOM 0 H VAL A 59 -0.673 6.187 1.986 1.00 0.00 H new ATOM 0 HA VAL A 59 -1.785 5.303 -0.591 1.00 0.00 H new ATOM 0 HB VAL A 59 -2.289 3.209 0.495 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -0.058 2.453 1.204 1.00 0.00 H new ATOM 0 HG12 VAL A 59 0.022 3.471 -0.253 1.00 0.00 H new ATOM 0 HG13 VAL A 59 0.473 4.147 1.330 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -1.836 2.811 2.882 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -1.380 4.521 3.077 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -3.051 4.089 2.645 1.00 0.00 H new ATOM 911 N GLU A 60 -4.256 5.398 0.096 1.00 0.00 N ATOM 912 CA GLU A 60 -5.639 5.777 0.362 1.00 0.00 C ATOM 913 C GLU A 60 -6.532 4.543 0.459 1.00 0.00 C ATOM 914 O GLU A 60 -6.621 3.754 -0.481 1.00 0.00 O ATOM 915 CB GLU A 60 -6.156 6.709 -0.735 1.00 0.00 C ATOM 916 CG GLU A 60 -7.649 6.975 -0.654 1.00 0.00 C ATOM 917 CD GLU A 60 -7.993 8.079 0.328 1.00 0.00 C ATOM 918 OE1 GLU A 60 -7.201 9.037 0.445 1.00 0.00 O ATOM 919 OE2 GLU A 60 -9.055 7.984 0.978 1.00 0.00 O ATOM 0 H GLU A 60 -4.129 4.823 -0.737 1.00 0.00 H new ATOM 0 HA GLU A 60 -5.668 6.301 1.317 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -5.623 7.658 -0.675 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -5.925 6.275 -1.708 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -8.020 7.245 -1.643 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -8.162 6.059 -0.360 1.00 0.00 H new ATOM 926 N GLU A 61 -7.190 4.384 1.603 1.00 0.00 N ATOM 927 CA GLU A 61 -8.074 3.246 1.823 1.00 0.00 C ATOM 928 C GLU A 61 -9.087 3.117 0.689 1.00 0.00 C ATOM 929 O GLU A 61 -9.661 4.109 0.237 1.00 0.00 O ATOM 930 CB GLU A 61 -8.805 3.391 3.160 1.00 0.00 C ATOM 931 CG GLU A 61 -9.192 2.063 3.789 1.00 0.00 C ATOM 932 CD GLU A 61 -10.323 2.199 4.790 1.00 0.00 C ATOM 933 OE1 GLU A 61 -11.427 2.620 4.385 1.00 0.00 O ATOM 934 OE2 GLU A 61 -10.104 1.884 5.978 1.00 0.00 O ATOM 0 H GLU A 61 -7.128 5.029 2.391 1.00 0.00 H new ATOM 0 HA GLU A 61 -7.463 2.343 1.846 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -8.169 3.941 3.854 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -9.704 3.988 3.010 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -9.488 1.366 3.005 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -8.322 1.633 4.286 1.00 0.00 H new ATOM 941 N LEU A 62 -9.301 1.888 0.232 1.00 0.00 N ATOM 942 CA LEU A 62 -10.243 1.627 -0.850 1.00 0.00 C ATOM 943 C LEU A 62 -11.265 0.572 -0.440 1.00 0.00 C ATOM 944 O LEU A 62 -10.992 -0.308 0.377 1.00 0.00 O ATOM 945 CB LEU A 62 -9.496 1.169 -2.104 1.00 0.00 C ATOM 946 CG LEU A 62 -8.528 2.182 -2.716 1.00 0.00 C ATOM 947 CD1 LEU A 62 -7.576 1.494 -3.682 1.00 0.00 C ATOM 948 CD2 LEU A 62 -9.293 3.293 -3.420 1.00 0.00 C ATOM 0 H LEU A 62 -8.835 1.056 0.594 1.00 0.00 H new ATOM 0 HA LEU A 62 -10.773 2.554 -1.068 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -8.938 0.265 -1.860 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -10.231 0.896 -2.861 1.00 0.00 H new ATOM 0 HG LEU A 62 -7.940 2.625 -1.912 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -6.895 2.231 -4.108 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -7.003 0.735 -3.150 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -8.147 1.023 -4.482 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -8.588 4.005 -3.849 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -9.906 2.866 -4.213 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -9.934 3.805 -2.702 1.00 0.00 H new ATOM 960 N PRO A 63 -12.472 0.659 -1.020 1.00 0.00 N ATOM 961 CA PRO A 63 -13.558 -0.282 -0.732 1.00 0.00 C ATOM 962 C PRO A 63 -13.282 -1.674 -1.288 1.00 0.00 C ATOM 963 O PRO A 63 -12.464 -1.841 -2.193 1.00 0.00 O ATOM 964 CB PRO A 63 -14.766 0.345 -1.434 1.00 0.00 C ATOM 965 CG PRO A 63 -14.181 1.172 -2.526 1.00 0.00 C ATOM 966 CD PRO A 63 -12.867 1.682 -2.002 1.00 0.00 C ATOM 0 HA PRO A 63 -13.698 -0.427 0.339 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -15.434 -0.419 -1.831 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -15.352 0.955 -0.746 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -14.037 0.580 -3.430 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -14.843 1.997 -2.788 1.00 0.00 H new ATOM 0 HD2 PRO A 63 -12.129 1.782 -2.798 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -12.972 2.663 -1.540 1.00 0.00 H new