USER MOD reduce.3.24.130724 H: found=0, std=0, add=639, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 650 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 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.242) USER MOD Single : A 31 ASN : amide:sc= -3.67! C(o=-3.7!,f=-1.8!) USER MOD Single : A 32 THR OG1 : rot -170:sc= -0.335 USER MOD Single : A 37 GLN : amide:sc= -3.21! C(o=-3.2!,f=-2.5!) USER MOD Single : A 38 LYS NZ :NH3+ -159:sc= -0.252 (180deg=-1.29!) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 ASN : amide:sc= 0 X(o=0,f=-0.21) USER MOD Single : A 44 TYR OH : rot 135:sc= 0.132 USER MOD Single : A 45 TYR OH : rot 145:sc= -0.974 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 GLN : amide:sc= 0 X(o=0,f=-0.049) USER MOD Single : A 51 HIS : no HD1:sc= -0.0328 X(o=-0.033,f=-0.1) USER MOD Single : A 57 SER OG : rot -45:sc= 1.06 USER MOD Single : A 72 SER OG : rot 180:sc= 0 USER MOD Single : A 75 GLN : amide:sc= -0.303 X(o=-0.3,f=0) USER MOD Single : A 76 MET CE :methyl -165:sc= -0.064 (180deg=-0.402) USER MOD Single : A 77 GLN : amide:sc= -1.38 K(o=-1.4,f=-2.2!) USER MOD Single : A 78 GLN : amide:sc= 0 X(o=0,f=-0.17) USER MOD Single : A 79 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 80 MET CE :methyl -131:sc=-0.00137 (180deg=-1.42!) USER MOD Single : A 81 LYS NZ :NH3+ 164:sc= -0.13 (180deg=-0.49) USER MOD Single : A 83 THR OG1 : rot -160:sc= 1.25 USER MOD Single : A 85 GLN : amide:sc= -0.0105 X(o=-0.01,f=0) USER MOD Single : A 86 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 89 THR OG1 : rot 92:sc= 0.0046 USER MOD ----------------------------------------------------------------- ATOM 96 N ALA A 10 1.712 21.246 -3.368 1.00 21.35 N ATOM 97 CA ALA A 10 1.259 20.313 -4.392 1.00 72.40 C ATOM 98 C ALA A 10 1.541 18.871 -3.983 1.00 33.34 C ATOM 99 O ALA A 10 0.692 17.995 -4.141 1.00 53.31 O ATOM 100 CB ALA A 10 1.927 20.625 -5.723 1.00 3.32 C ATOM 0 HA ALA A 10 0.181 20.429 -4.503 1.00 72.40 H new ATOM 0 HB1 ALA A 10 1.579 19.920 -6.479 1.00 3.32 H new ATOM 0 HB2 ALA A 10 1.672 21.640 -6.029 1.00 3.32 H new ATOM 0 HB3 ALA A 10 3.008 20.539 -5.616 1.00 3.32 H new ATOM 106 N GLU A 11 2.739 18.633 -3.456 1.00 73.13 N ATOM 107 CA GLU A 11 3.130 17.295 -3.026 1.00 2.22 C ATOM 108 C GLU A 11 2.329 16.861 -1.802 1.00 70.14 C ATOM 109 O GLU A 11 1.683 15.812 -1.811 1.00 41.30 O ATOM 110 CB GLU A 11 4.627 17.257 -2.710 1.00 72.52 C ATOM 111 CG GLU A 11 5.513 17.428 -3.931 1.00 71.53 C ATOM 112 CD GLU A 11 5.479 18.840 -4.484 1.00 73.34 C ATOM 113 OE1 GLU A 11 5.093 19.008 -5.659 1.00 61.54 O ATOM 114 OE2 GLU A 11 5.838 19.777 -3.740 1.00 52.45 O ATOM 0 H GLU A 11 3.454 19.347 -3.317 1.00 73.13 H new ATOM 0 HA GLU A 11 2.919 16.602 -3.840 1.00 2.22 H new ATOM 0 HB2 GLU A 11 4.858 18.044 -1.992 1.00 72.52 H new ATOM 0 HB3 GLU A 11 4.864 16.307 -2.230 1.00 72.52 H new ATOM 0 HG2 GLU A 11 6.539 17.169 -3.670 1.00 71.53 H new ATOM 0 HG3 GLU A 11 5.195 16.731 -4.706 1.00 71.53 H new ATOM 122 N ILE A 12 2.376 17.673 -0.752 1.00 70.43 N ATOM 123 CA ILE A 12 1.654 17.373 0.478 1.00 44.43 C ATOM 124 C ILE A 12 0.244 16.875 0.181 1.00 60.33 C ATOM 125 O ILE A 12 -0.149 15.792 0.615 1.00 43.53 O ATOM 126 CB ILE A 12 1.567 18.608 1.394 1.00 34.44 C ATOM 127 CG1 ILE A 12 2.821 18.711 2.266 1.00 62.34 C ATOM 128 CG2 ILE A 12 0.318 18.537 2.261 1.00 33.13 C ATOM 129 CD1 ILE A 12 2.824 19.916 3.181 1.00 3.12 C ATOM 0 H ILE A 12 2.906 18.544 -0.728 1.00 70.43 H new ATOM 0 HA ILE A 12 2.213 16.589 0.989 1.00 44.43 H new ATOM 0 HB ILE A 12 1.504 19.501 0.772 1.00 34.44 H new ATOM 0 HG12 ILE A 12 2.910 17.807 2.869 1.00 62.34 H new ATOM 0 HG13 ILE A 12 3.699 18.752 1.622 1.00 62.34 H new ATOM 0 HG21 ILE A 12 0.270 19.417 2.903 1.00 33.13 H new ATOM 0 HG22 ILE A 12 -0.566 18.504 1.624 1.00 33.13 H new ATOM 0 HG23 ILE A 12 0.354 17.639 2.878 1.00 33.13 H new ATOM 0 HD11 ILE A 12 3.742 19.924 3.769 1.00 3.12 H new ATOM 0 HD12 ILE A 12 2.767 20.826 2.584 1.00 3.12 H new ATOM 0 HD13 ILE A 12 1.965 19.867 3.850 1.00 3.12 H new ATOM 141 N LYS A 13 -0.514 17.672 -0.565 1.00 3.34 N ATOM 142 CA LYS A 13 -1.881 17.312 -0.924 1.00 22.14 C ATOM 143 C LYS A 13 -1.972 15.840 -1.313 1.00 64.32 C ATOM 144 O LYS A 13 -2.775 15.090 -0.759 1.00 53.30 O ATOM 145 CB LYS A 13 -2.374 18.188 -2.080 1.00 65.20 C ATOM 146 CG LYS A 13 -3.687 18.894 -1.790 1.00 44.11 C ATOM 147 CD LYS A 13 -4.364 19.358 -3.070 1.00 62.12 C ATOM 148 CE LYS A 13 -5.833 18.965 -3.097 1.00 70.34 C ATOM 149 NZ LYS A 13 -6.404 19.051 -4.469 1.00 54.24 N ATOM 0 H LYS A 13 -0.205 18.572 -0.933 1.00 3.34 H new ATOM 0 HA LYS A 13 -2.515 17.479 -0.053 1.00 22.14 H new ATOM 0 HB2 LYS A 13 -1.613 18.934 -2.310 1.00 65.20 H new ATOM 0 HB3 LYS A 13 -2.493 17.569 -2.969 1.00 65.20 H new ATOM 0 HG2 LYS A 13 -4.352 18.221 -1.249 1.00 44.11 H new ATOM 0 HG3 LYS A 13 -3.505 19.751 -1.142 1.00 44.11 H new ATOM 0 HD2 LYS A 13 -4.274 20.441 -3.159 1.00 62.12 H new ATOM 0 HD3 LYS A 13 -3.854 18.924 -3.930 1.00 62.12 H new ATOM 0 HE2 LYS A 13 -5.944 17.948 -2.720 1.00 70.34 H new ATOM 0 HE3 LYS A 13 -6.396 19.616 -2.428 1.00 70.34 H new ATOM 0 HZ1 LYS A 13 -7.407 18.775 -4.446 1.00 54.24 H new ATOM 0 HZ2 LYS A 13 -6.321 20.027 -4.819 1.00 54.24 H new ATOM 0 HZ3 LYS A 13 -5.884 18.411 -5.102 1.00 54.24 H new ATOM 163 N ILE A 14 -1.143 15.433 -2.269 1.00 24.02 N ATOM 164 CA ILE A 14 -1.129 14.051 -2.729 1.00 22.12 C ATOM 165 C ILE A 14 -1.001 13.082 -1.557 1.00 43.43 C ATOM 166 O ILE A 14 -1.847 12.208 -1.367 1.00 10.12 O ATOM 167 CB ILE A 14 0.026 13.797 -3.716 1.00 30.14 C ATOM 168 CG1 ILE A 14 -0.268 14.466 -5.061 1.00 2.14 C ATOM 169 CG2 ILE A 14 0.250 12.305 -3.899 1.00 74.15 C ATOM 170 CD1 ILE A 14 0.976 14.889 -5.811 1.00 31.25 C ATOM 0 H ILE A 14 -0.473 16.041 -2.739 1.00 24.02 H new ATOM 0 HA ILE A 14 -2.077 13.880 -3.239 1.00 22.12 H new ATOM 0 HB ILE A 14 0.937 14.232 -3.305 1.00 30.14 H new ATOM 0 HG12 ILE A 14 -0.840 13.777 -5.683 1.00 2.14 H new ATOM 0 HG13 ILE A 14 -0.896 15.341 -4.893 1.00 2.14 H new ATOM 0 HG21 ILE A 14 1.069 12.143 -4.599 1.00 74.15 H new ATOM 0 HG22 ILE A 14 0.499 11.854 -2.938 1.00 74.15 H new ATOM 0 HG23 ILE A 14 -0.658 11.846 -4.291 1.00 74.15 H new ATOM 0 HD11 ILE A 14 0.691 15.355 -6.754 1.00 31.25 H new ATOM 0 HD12 ILE A 14 1.539 15.602 -5.209 1.00 31.25 H new ATOM 0 HD13 ILE A 14 1.595 14.015 -6.011 1.00 31.25 H new ATOM 182 N ILE A 15 0.061 13.246 -0.774 1.00 51.13 N ATOM 183 CA ILE A 15 0.297 12.389 0.381 1.00 50.11 C ATOM 184 C ILE A 15 -0.952 12.283 1.251 1.00 5.01 C ATOM 185 O ILE A 15 -1.315 11.197 1.703 1.00 11.41 O ATOM 186 CB ILE A 15 1.464 12.909 1.239 1.00 12.41 C ATOM 187 CG1 ILE A 15 2.772 12.856 0.446 1.00 11.23 C ATOM 188 CG2 ILE A 15 1.583 12.098 2.521 1.00 45.54 C ATOM 189 CD1 ILE A 15 3.743 13.957 0.808 1.00 72.23 C ATOM 0 H ILE A 15 0.771 13.964 -0.919 1.00 51.13 H new ATOM 0 HA ILE A 15 0.553 11.402 -0.005 1.00 50.11 H new ATOM 0 HB ILE A 15 1.264 13.947 1.506 1.00 12.41 H new ATOM 0 HG12 ILE A 15 3.250 11.891 0.614 1.00 11.23 H new ATOM 0 HG13 ILE A 15 2.545 12.918 -0.618 1.00 11.23 H new ATOM 0 HG21 ILE A 15 2.413 12.478 3.116 1.00 45.54 H new ATOM 0 HG22 ILE A 15 0.658 12.182 3.092 1.00 45.54 H new ATOM 0 HG23 ILE A 15 1.763 11.052 2.274 1.00 45.54 H new ATOM 0 HD11 ILE A 15 4.647 13.857 0.207 1.00 72.23 H new ATOM 0 HD12 ILE A 15 3.283 14.926 0.613 1.00 72.23 H new ATOM 0 HD13 ILE A 15 4.000 13.883 1.865 1.00 72.23 H new ATOM 201 N ARG A 16 -1.604 13.417 1.481 1.00 42.01 N ATOM 202 CA ARG A 16 -2.812 13.452 2.295 1.00 20.45 C ATOM 203 C ARG A 16 -3.848 12.460 1.776 1.00 70.22 C ATOM 204 O ARG A 16 -4.386 11.657 2.537 1.00 62.55 O ATOM 205 CB ARG A 16 -3.404 14.863 2.309 1.00 1.25 C ATOM 206 CG ARG A 16 -3.504 15.469 3.699 1.00 50.23 C ATOM 207 CD ARG A 16 -4.568 16.555 3.758 1.00 25.44 C ATOM 208 NE ARG A 16 -4.072 17.772 4.395 1.00 40.30 N ATOM 209 CZ ARG A 16 -3.778 17.857 5.688 1.00 12.43 C ATOM 210 NH1 ARG A 16 -3.930 16.803 6.477 1.00 43.12 N ATOM 211 NH2 ARG A 16 -3.332 19.000 6.193 1.00 34.04 N ATOM 0 H ARG A 16 -1.316 14.324 1.115 1.00 42.01 H new ATOM 0 HA ARG A 16 -2.541 13.169 3.312 1.00 20.45 H new ATOM 0 HB2 ARG A 16 -2.791 15.511 1.683 1.00 1.25 H new ATOM 0 HB3 ARG A 16 -4.398 14.835 1.862 1.00 1.25 H new ATOM 0 HG2 ARG A 16 -3.739 14.688 4.422 1.00 50.23 H new ATOM 0 HG3 ARG A 16 -2.539 15.888 3.985 1.00 50.23 H new ATOM 0 HD2 ARG A 16 -4.906 16.786 2.748 1.00 25.44 H new ATOM 0 HD3 ARG A 16 -5.434 16.185 4.307 1.00 25.44 H new ATOM 0 HE ARG A 16 -3.944 18.602 3.816 1.00 40.30 H new ATOM 0 HH11 ARG A 16 -4.274 15.923 6.092 1.00 43.12 H new ATOM 0 HH12 ARG A 16 -3.703 16.872 7.469 1.00 43.12 H new ATOM 0 HH21 ARG A 16 -3.215 19.813 5.589 1.00 34.04 H new ATOM 0 HH22 ARG A 16 -3.106 19.065 7.186 1.00 34.04 H new ATOM 225 N GLU A 17 -4.122 12.525 0.477 1.00 73.21 N ATOM 226 CA GLU A 17 -5.094 11.633 -0.142 1.00 62.14 C ATOM 227 C GLU A 17 -4.607 10.187 -0.109 1.00 24.43 C ATOM 228 O GLU A 17 -5.297 9.299 0.388 1.00 51.12 O ATOM 229 CB GLU A 17 -5.362 12.058 -1.588 1.00 52.24 C ATOM 230 CG GLU A 17 -6.748 12.638 -1.805 1.00 55.33 C ATOM 231 CD GLU A 17 -6.896 14.031 -1.226 1.00 14.14 C ATOM 232 OE1 GLU A 17 -7.838 14.746 -1.629 1.00 64.43 O ATOM 233 OE2 GLU A 17 -6.068 14.408 -0.368 1.00 41.33 O ATOM 0 H GLU A 17 -3.685 13.185 -0.166 1.00 73.21 H new ATOM 0 HA GLU A 17 -6.021 11.699 0.427 1.00 62.14 H new ATOM 0 HB2 GLU A 17 -4.618 12.797 -1.884 1.00 52.24 H new ATOM 0 HB3 GLU A 17 -5.232 11.195 -2.241 1.00 52.24 H new ATOM 0 HG2 GLU A 17 -6.962 12.668 -2.873 1.00 55.33 H new ATOM 0 HG3 GLU A 17 -7.488 11.979 -1.351 1.00 55.33 H new ATOM 241 N ALA A 18 -3.409 9.961 -0.642 1.00 53.04 N ATOM 242 CA ALA A 18 -2.828 8.624 -0.671 1.00 44.25 C ATOM 243 C ALA A 18 -2.679 8.059 0.736 1.00 31.32 C ATOM 244 O ALA A 18 -2.634 6.843 0.926 1.00 11.23 O ATOM 245 CB ALA A 18 -1.480 8.652 -1.377 1.00 24.35 C ATOM 0 H ALA A 18 -2.824 10.685 -1.058 1.00 53.04 H new ATOM 0 HA ALA A 18 -3.504 7.972 -1.225 1.00 44.25 H new ATOM 0 HB1 ALA A 18 -1.056 7.648 -1.392 1.00 24.35 H new ATOM 0 HB2 ALA A 18 -1.612 9.006 -2.400 1.00 24.35 H new ATOM 0 HB3 ALA A 18 -0.805 9.323 -0.846 1.00 24.35 H new ATOM 251 N TYR A 19 -2.602 8.948 1.720 1.00 24.42 N ATOM 252 CA TYR A 19 -2.456 8.537 3.112 1.00 25.42 C ATOM 253 C TYR A 19 -3.774 8.008 3.666 1.00 30.10 C ATOM 254 O TYR A 19 -3.794 7.092 4.489 1.00 54.23 O ATOM 255 CB TYR A 19 -1.964 9.709 3.963 1.00 2.10 C ATOM 256 CG TYR A 19 -2.044 9.453 5.451 1.00 43.23 C ATOM 257 CD1 TYR A 19 -1.347 8.403 6.033 1.00 70.44 C ATOM 258 CD2 TYR A 19 -2.817 10.263 6.274 1.00 62.24 C ATOM 259 CE1 TYR A 19 -1.418 8.164 7.393 1.00 62.42 C ATOM 260 CE2 TYR A 19 -2.893 10.033 7.635 1.00 70.32 C ATOM 261 CZ TYR A 19 -2.192 8.981 8.188 1.00 4.41 C ATOM 262 OH TYR A 19 -2.264 8.748 9.542 1.00 4.22 O ATOM 0 H TYR A 19 -2.638 9.958 1.580 1.00 24.42 H new ATOM 0 HA TYR A 19 -1.720 7.734 3.152 1.00 25.42 H new ATOM 0 HB2 TYR A 19 -0.931 9.932 3.696 1.00 2.10 H new ATOM 0 HB3 TYR A 19 -2.553 10.594 3.723 1.00 2.10 H new ATOM 0 HD1 TYR A 19 -0.739 7.762 5.413 1.00 70.44 H new ATOM 0 HD2 TYR A 19 -3.368 11.086 5.843 1.00 62.24 H new ATOM 0 HE1 TYR A 19 -0.870 7.342 7.830 1.00 62.42 H new ATOM 0 HE2 TYR A 19 -3.497 10.673 8.261 1.00 70.32 H new ATOM 0 HH TYR A 19 -2.850 9.414 9.958 1.00 4.22 H new ATOM 272 N LYS A 20 -4.877 8.593 3.209 1.00 20.44 N ATOM 273 CA LYS A 20 -6.202 8.182 3.657 1.00 44.42 C ATOM 274 C LYS A 20 -6.697 6.980 2.859 1.00 51.52 C ATOM 275 O LYS A 20 -6.857 5.886 3.399 1.00 62.50 O ATOM 276 CB LYS A 20 -7.192 9.342 3.518 1.00 31.22 C ATOM 277 CG LYS A 20 -8.143 9.474 4.695 1.00 23.21 C ATOM 278 CD LYS A 20 -8.524 10.925 4.944 1.00 61.22 C ATOM 279 CE LYS A 20 -7.595 11.579 5.953 1.00 24.24 C ATOM 280 NZ LYS A 20 -7.862 13.038 6.087 1.00 44.40 N ATOM 0 H LYS A 20 -4.879 9.353 2.529 1.00 20.44 H new ATOM 0 HA LYS A 20 -6.131 7.896 4.706 1.00 44.42 H new ATOM 0 HB2 LYS A 20 -6.635 10.272 3.405 1.00 31.22 H new ATOM 0 HB3 LYS A 20 -7.773 9.206 2.606 1.00 31.22 H new ATOM 0 HG2 LYS A 20 -9.042 8.888 4.505 1.00 23.21 H new ATOM 0 HG3 LYS A 20 -7.676 9.061 5.589 1.00 23.21 H new ATOM 0 HD2 LYS A 20 -8.490 11.478 4.005 1.00 61.22 H new ATOM 0 HD3 LYS A 20 -9.551 10.976 5.307 1.00 61.22 H new ATOM 0 HE2 LYS A 20 -7.715 11.097 6.923 1.00 24.24 H new ATOM 0 HE3 LYS A 20 -6.560 11.426 5.647 1.00 24.24 H new ATOM 0 HZ1 LYS A 20 -7.208 13.448 6.784 1.00 44.40 H new ATOM 0 HZ2 LYS A 20 -7.723 13.502 5.167 1.00 44.40 H new ATOM 0 HZ3 LYS A 20 -8.842 13.184 6.404 1.00 44.40 H new ATOM 294 N LYS A 21 -6.936 7.190 1.568 1.00 54.41 N ATOM 295 CA LYS A 21 -7.411 6.123 0.694 1.00 13.44 C ATOM 296 C LYS A 21 -6.629 4.836 0.933 1.00 35.24 C ATOM 297 O LYS A 21 -7.176 3.739 0.838 1.00 43.04 O ATOM 298 CB LYS A 21 -7.286 6.544 -0.771 1.00 31.41 C ATOM 299 CG LYS A 21 -7.858 7.922 -1.060 1.00 71.33 C ATOM 300 CD LYS A 21 -8.702 7.921 -2.324 1.00 71.24 C ATOM 301 CE LYS A 21 -9.732 9.039 -2.305 1.00 52.24 C ATOM 302 NZ LYS A 21 -11.121 8.516 -2.429 1.00 34.51 N ATOM 0 H LYS A 21 -6.808 8.089 1.104 1.00 54.41 H new ATOM 0 HA LYS A 21 -8.460 5.938 0.924 1.00 13.44 H new ATOM 0 HB2 LYS A 21 -6.234 6.530 -1.056 1.00 31.41 H new ATOM 0 HB3 LYS A 21 -7.795 5.810 -1.396 1.00 31.41 H new ATOM 0 HG2 LYS A 21 -8.465 8.249 -0.216 1.00 71.33 H new ATOM 0 HG3 LYS A 21 -7.045 8.640 -1.165 1.00 71.33 H new ATOM 0 HD2 LYS A 21 -8.056 8.034 -3.195 1.00 71.24 H new ATOM 0 HD3 LYS A 21 -9.207 6.961 -2.425 1.00 71.24 H new ATOM 0 HE2 LYS A 21 -9.638 9.604 -1.377 1.00 52.24 H new ATOM 0 HE3 LYS A 21 -9.531 9.732 -3.122 1.00 52.24 H new ATOM 0 HZ1 LYS A 21 -11.793 9.309 -2.412 1.00 34.51 H new ATOM 0 HZ2 LYS A 21 -11.218 7.999 -3.326 1.00 34.51 H new ATOM 0 HZ3 LYS A 21 -11.322 7.874 -1.636 1.00 34.51 H new ATOM 316 N ALA A 22 -5.344 4.979 1.246 1.00 74.04 N ATOM 317 CA ALA A 22 -4.489 3.827 1.503 1.00 43.20 C ATOM 318 C ALA A 22 -4.920 3.094 2.768 1.00 31.55 C ATOM 319 O ALA A 22 -5.116 1.878 2.757 1.00 12.44 O ATOM 320 CB ALA A 22 -3.035 4.264 1.612 1.00 61.30 C ATOM 0 H ALA A 22 -4.874 5.880 1.327 1.00 74.04 H new ATOM 0 HA ALA A 22 -4.588 3.137 0.665 1.00 43.20 H new ATOM 0 HB1 ALA A 22 -2.407 3.394 1.804 1.00 61.30 H new ATOM 0 HB2 ALA A 22 -2.726 4.736 0.679 1.00 61.30 H new ATOM 0 HB3 ALA A 22 -2.929 4.976 2.431 1.00 61.30 H new ATOM 326 N PHE A 23 -5.064 3.839 3.860 1.00 44.14 N ATOM 327 CA PHE A 23 -5.469 3.259 5.133 1.00 12.03 C ATOM 328 C PHE A 23 -6.973 3.003 5.160 1.00 74.45 C ATOM 329 O PHE A 23 -7.481 2.313 6.045 1.00 75.13 O ATOM 330 CB PHE A 23 -5.079 4.186 6.287 1.00 71.51 C ATOM 331 CG PHE A 23 -3.987 3.632 7.156 1.00 33.50 C ATOM 332 CD1 PHE A 23 -4.207 2.511 7.940 1.00 23.34 C ATOM 333 CD2 PHE A 23 -2.738 4.234 7.191 1.00 54.40 C ATOM 334 CE1 PHE A 23 -3.203 1.999 8.740 1.00 73.54 C ATOM 335 CE2 PHE A 23 -1.731 3.726 7.990 1.00 50.03 C ATOM 336 CZ PHE A 23 -1.965 2.609 8.766 1.00 21.54 C ATOM 0 H PHE A 23 -4.906 4.846 3.887 1.00 44.14 H new ATOM 0 HA PHE A 23 -4.953 2.306 5.250 1.00 12.03 H new ATOM 0 HB2 PHE A 23 -4.758 5.145 5.880 1.00 71.51 H new ATOM 0 HB3 PHE A 23 -5.959 4.379 6.901 1.00 71.51 H new ATOM 0 HD1 PHE A 23 -5.175 2.032 7.926 1.00 23.34 H new ATOM 0 HD2 PHE A 23 -2.550 5.110 6.587 1.00 54.40 H new ATOM 0 HE1 PHE A 23 -3.387 1.123 9.344 1.00 73.54 H new ATOM 0 HE2 PHE A 23 -0.762 4.203 8.007 1.00 50.03 H new ATOM 0 HZ PHE A 23 -1.180 2.212 9.393 1.00 21.54 H new ATOM 346 N LEU A 24 -7.680 3.561 4.183 1.00 33.42 N ATOM 347 CA LEU A 24 -9.127 3.393 4.094 1.00 25.42 C ATOM 348 C LEU A 24 -9.483 1.989 3.616 1.00 64.02 C ATOM 349 O LEU A 24 -10.301 1.303 4.228 1.00 22.03 O ATOM 350 CB LEU A 24 -9.722 4.435 3.144 1.00 32.44 C ATOM 351 CG LEU A 24 -10.741 3.913 2.131 1.00 31.43 C ATOM 352 CD1 LEU A 24 -11.925 3.276 2.843 1.00 14.14 C ATOM 353 CD2 LEU A 24 -11.208 5.037 1.218 1.00 63.11 C ATOM 0 H LEU A 24 -7.275 4.133 3.442 1.00 33.42 H new ATOM 0 HA LEU A 24 -9.548 3.535 5.089 1.00 25.42 H new ATOM 0 HB2 LEU A 24 -10.198 5.212 3.741 1.00 32.44 H new ATOM 0 HB3 LEU A 24 -8.906 4.908 2.598 1.00 32.44 H new ATOM 0 HG LEU A 24 -10.259 3.151 1.519 1.00 31.43 H new ATOM 0 HD11 LEU A 24 -12.639 2.910 2.105 1.00 14.14 H new ATOM 0 HD12 LEU A 24 -11.577 2.444 3.455 1.00 14.14 H new ATOM 0 HD13 LEU A 24 -12.408 4.017 3.480 1.00 14.14 H new ATOM 0 HD21 LEU A 24 -11.933 4.648 0.503 1.00 63.11 H new ATOM 0 HD22 LEU A 24 -11.673 5.822 1.815 1.00 63.11 H new ATOM 0 HD23 LEU A 24 -10.353 5.448 0.681 1.00 63.11 H new ATOM 365 N PHE A 25 -8.861 1.567 2.519 1.00 53.22 N ATOM 366 CA PHE A 25 -9.112 0.244 1.960 1.00 52.53 C ATOM 367 C PHE A 25 -8.479 -0.841 2.825 1.00 35.20 C ATOM 368 O PHE A 25 -8.936 -1.985 2.841 1.00 24.10 O ATOM 369 CB PHE A 25 -8.566 0.158 0.534 1.00 3.34 C ATOM 370 CG PHE A 25 -9.235 1.104 -0.423 1.00 22.11 C ATOM 371 CD1 PHE A 25 -10.612 1.253 -0.419 1.00 54.32 C ATOM 372 CD2 PHE A 25 -8.487 1.842 -1.325 1.00 55.44 C ATOM 373 CE1 PHE A 25 -11.231 2.121 -1.298 1.00 1.24 C ATOM 374 CE2 PHE A 25 -9.100 2.712 -2.207 1.00 3.35 C ATOM 375 CZ PHE A 25 -10.474 2.853 -2.193 1.00 31.33 C ATOM 0 H PHE A 25 -8.180 2.122 2.000 1.00 53.22 H new ATOM 0 HA PHE A 25 -10.190 0.084 1.939 1.00 52.53 H new ATOM 0 HB2 PHE A 25 -7.496 0.366 0.550 1.00 3.34 H new ATOM 0 HB3 PHE A 25 -8.687 -0.862 0.168 1.00 3.34 H new ATOM 0 HD1 PHE A 25 -11.209 0.684 0.279 1.00 54.32 H new ATOM 0 HD2 PHE A 25 -7.412 1.737 -1.339 1.00 55.44 H new ATOM 0 HE1 PHE A 25 -12.306 2.227 -1.286 1.00 1.24 H new ATOM 0 HE2 PHE A 25 -8.505 3.281 -2.906 1.00 3.35 H new ATOM 0 HZ PHE A 25 -10.955 3.533 -2.880 1.00 31.33 H new ATOM 385 N VAL A 26 -7.423 -0.475 3.545 1.00 35.12 N ATOM 386 CA VAL A 26 -6.727 -1.416 4.414 1.00 12.25 C ATOM 387 C VAL A 26 -7.631 -1.895 5.544 1.00 0.35 C ATOM 388 O VAL A 26 -7.957 -3.079 5.634 1.00 4.51 O ATOM 389 CB VAL A 26 -5.457 -0.788 5.020 1.00 60.01 C ATOM 390 CG1 VAL A 26 -5.115 -1.449 6.346 1.00 3.01 C ATOM 391 CG2 VAL A 26 -4.294 -0.894 4.044 1.00 31.04 C ATOM 0 H VAL A 26 -7.031 0.467 3.543 1.00 35.12 H new ATOM 0 HA VAL A 26 -6.443 -2.267 3.794 1.00 12.25 H new ATOM 0 HB VAL A 26 -5.648 0.268 5.208 1.00 60.01 H new ATOM 0 HG11 VAL A 26 -4.215 -0.992 6.759 1.00 3.01 H new ATOM 0 HG12 VAL A 26 -5.942 -1.316 7.043 1.00 3.01 H new ATOM 0 HG13 VAL A 26 -4.942 -2.513 6.188 1.00 3.01 H new ATOM 0 HG21 VAL A 26 -3.405 -0.446 4.487 1.00 31.04 H new ATOM 0 HG22 VAL A 26 -4.099 -1.943 3.822 1.00 31.04 H new ATOM 0 HG23 VAL A 26 -4.544 -0.369 3.122 1.00 31.04 H new ATOM 401 N ASN A 27 -8.036 -0.966 6.405 1.00 45.03 N ATOM 402 CA ASN A 27 -8.905 -1.294 7.530 1.00 10.03 C ATOM 403 C ASN A 27 -10.045 -2.206 7.089 1.00 34.21 C ATOM 404 O ASN A 27 -10.439 -3.121 7.815 1.00 3.21 O ATOM 405 CB ASN A 27 -9.470 -0.016 8.152 1.00 10.41 C ATOM 406 CG ASN A 27 -10.753 -0.267 8.922 1.00 3.51 C ATOM 407 OD1 ASN A 27 -11.849 -0.003 8.426 1.00 21.45 O ATOM 408 ND2 ASN A 27 -10.622 -0.778 10.140 1.00 1.34 N ATOM 0 H ASN A 27 -7.777 0.019 6.345 1.00 45.03 H new ATOM 0 HA ASN A 27 -8.310 -1.822 8.276 1.00 10.03 H new ATOM 0 HB2 ASN A 27 -8.727 0.419 8.821 1.00 10.41 H new ATOM 0 HB3 ASN A 27 -9.658 0.715 7.366 1.00 10.41 H new ATOM 0 HD21 ASN A 27 -11.450 -0.968 10.705 1.00 1.34 H new ATOM 0 HD22 ASN A 27 -9.694 -0.981 10.511 1.00 1.34 H new ATOM 415 N LYS A 28 -10.572 -1.952 5.897 1.00 51.35 N ATOM 416 CA LYS A 28 -11.665 -2.752 5.356 1.00 53.41 C ATOM 417 C LYS A 28 -11.224 -4.193 5.125 1.00 24.21 C ATOM 418 O LYS A 28 -11.783 -5.124 5.701 1.00 73.00 O ATOM 419 CB LYS A 28 -12.169 -2.144 4.045 1.00 34.20 C ATOM 420 CG LYS A 28 -13.388 -1.254 4.217 1.00 63.02 C ATOM 421 CD LYS A 28 -13.013 0.219 4.178 1.00 32.41 C ATOM 422 CE LYS A 28 -14.180 1.079 3.721 1.00 31.22 C ATOM 423 NZ LYS A 28 -15.448 0.704 4.405 1.00 74.44 N ATOM 0 H LYS A 28 -10.260 -1.197 5.286 1.00 51.35 H new ATOM 0 HA LYS A 28 -12.476 -2.753 6.084 1.00 53.41 H new ATOM 0 HB2 LYS A 28 -11.366 -1.563 3.591 1.00 34.20 H new ATOM 0 HB3 LYS A 28 -12.412 -2.948 3.351 1.00 34.20 H new ATOM 0 HG2 LYS A 28 -14.110 -1.468 3.429 1.00 63.02 H new ATOM 0 HG3 LYS A 28 -13.875 -1.482 5.165 1.00 63.02 H new ATOM 0 HD2 LYS A 28 -12.689 0.539 5.168 1.00 32.41 H new ATOM 0 HD3 LYS A 28 -12.168 0.363 3.505 1.00 32.41 H new ATOM 0 HE2 LYS A 28 -13.957 2.128 3.919 1.00 31.22 H new ATOM 0 HE3 LYS A 28 -14.305 0.977 2.643 1.00 31.22 H new ATOM 0 HZ1 LYS A 28 -16.168 1.432 4.225 1.00 74.44 H new ATOM 0 HZ2 LYS A 28 -15.782 -0.211 4.040 1.00 74.44 H new ATOM 0 HZ3 LYS A 28 -15.281 0.628 5.429 1.00 74.44 H new ATOM 437 N GLY A 29 -10.214 -4.369 4.277 1.00 3.40 N ATOM 438 CA GLY A 29 -9.714 -5.699 3.985 1.00 20.45 C ATOM 439 C GLY A 29 -9.431 -6.500 5.240 1.00 21.33 C ATOM 440 O GLY A 29 -9.562 -7.724 5.248 1.00 72.22 O ATOM 0 H GLY A 29 -9.734 -3.614 3.788 1.00 3.40 H new ATOM 0 HA2 GLY A 29 -10.443 -6.232 3.374 1.00 20.45 H new ATOM 0 HA3 GLY A 29 -8.801 -5.619 3.395 1.00 20.45 H new ATOM 444 N LEU A 30 -9.037 -5.809 6.305 1.00 42.52 N ATOM 445 CA LEU A 30 -8.733 -6.464 7.572 1.00 34.42 C ATOM 446 C LEU A 30 -9.997 -7.030 8.210 1.00 34.34 C ATOM 447 O LEU A 30 -10.018 -8.176 8.658 1.00 54.42 O ATOM 448 CB LEU A 30 -8.060 -5.478 8.530 1.00 64.24 C ATOM 449 CG LEU A 30 -6.563 -5.250 8.316 1.00 15.44 C ATOM 450 CD1 LEU A 30 -5.750 -6.184 9.199 1.00 32.32 C ATOM 451 CD2 LEU A 30 -6.197 -5.443 6.853 1.00 61.14 C ATOM 0 H LEU A 30 -8.921 -4.796 6.316 1.00 42.52 H new ATOM 0 HA LEU A 30 -8.050 -7.289 7.371 1.00 34.42 H new ATOM 0 HB2 LEU A 30 -8.569 -4.518 8.448 1.00 64.24 H new ATOM 0 HB3 LEU A 30 -8.211 -5.832 9.550 1.00 64.24 H new ATOM 0 HG LEU A 30 -6.328 -4.223 8.595 1.00 15.44 H new ATOM 0 HD11 LEU A 30 -4.687 -6.008 9.033 1.00 32.32 H new ATOM 0 HD12 LEU A 30 -5.990 -5.996 10.245 1.00 32.32 H new ATOM 0 HD13 LEU A 30 -5.989 -7.218 8.952 1.00 32.32 H new ATOM 0 HD21 LEU A 30 -5.128 -5.277 6.720 1.00 61.14 H new ATOM 0 HD22 LEU A 30 -6.447 -6.459 6.546 1.00 61.14 H new ATOM 0 HD23 LEU A 30 -6.753 -4.732 6.242 1.00 61.14 H new ATOM 463 N ASN A 31 -11.049 -6.218 8.249 1.00 22.24 N ATOM 464 CA ASN A 31 -12.317 -6.639 8.831 1.00 14.01 C ATOM 465 C ASN A 31 -12.937 -7.775 8.025 1.00 64.22 C ATOM 466 O ASN A 31 -13.263 -8.830 8.567 1.00 51.14 O ATOM 467 CB ASN A 31 -13.287 -5.457 8.897 1.00 12.34 C ATOM 468 CG ASN A 31 -14.548 -5.787 9.674 1.00 21.04 C ATOM 469 OD1 ASN A 31 -14.560 -5.750 10.904 1.00 22.53 O ATOM 470 ND2 ASN A 31 -15.617 -6.112 8.956 1.00 75.32 N ATOM 0 H ASN A 31 -11.048 -5.265 7.884 1.00 22.24 H new ATOM 0 HA ASN A 31 -12.123 -7.000 9.841 1.00 14.01 H new ATOM 0 HB2 ASN A 31 -12.788 -4.607 9.363 1.00 12.34 H new ATOM 0 HB3 ASN A 31 -13.556 -5.154 7.885 1.00 12.34 H new ATOM 0 HD21 ASN A 31 -16.494 -6.344 9.423 1.00 75.32 H new ATOM 0 HD22 ASN A 31 -15.561 -6.130 7.938 1.00 75.32 H new ATOM 477 N THR A 32 -13.095 -7.552 6.723 1.00 75.13 N ATOM 478 CA THR A 32 -13.675 -8.557 5.841 1.00 3.40 C ATOM 479 C THR A 32 -12.990 -9.906 6.019 1.00 70.55 C ATOM 480 O THR A 32 -13.652 -10.934 6.167 1.00 40.33 O ATOM 481 CB THR A 32 -13.572 -8.133 4.364 1.00 61.44 C ATOM 482 OG1 THR A 32 -12.501 -7.198 4.195 1.00 42.41 O ATOM 483 CG2 THR A 32 -14.876 -7.509 3.887 1.00 4.12 C ATOM 0 H THR A 32 -12.829 -6.684 6.257 1.00 75.13 H new ATOM 0 HA THR A 32 -14.726 -8.648 6.114 1.00 3.40 H new ATOM 0 HB THR A 32 -13.374 -9.023 3.767 1.00 61.44 H new ATOM 0 HG1 THR A 32 -12.541 -6.814 3.294 1.00 42.41 H new ATOM 0 HG21 THR A 32 -14.779 -7.218 2.841 1.00 4.12 H new ATOM 0 HG22 THR A 32 -15.684 -8.233 3.988 1.00 4.12 H new ATOM 0 HG23 THR A 32 -15.100 -6.629 4.490 1.00 4.12 H new ATOM 491 N ASP A 33 -11.662 -9.897 6.006 1.00 64.31 N ATOM 492 CA ASP A 33 -10.887 -11.122 6.169 1.00 63.45 C ATOM 493 C ASP A 33 -11.335 -11.889 7.408 1.00 0.13 C ATOM 494 O ASP A 33 -11.316 -13.118 7.430 1.00 53.24 O ATOM 495 CB ASP A 33 -9.395 -10.797 6.265 1.00 35.52 C ATOM 496 CG ASP A 33 -8.545 -12.039 6.451 1.00 11.12 C ATOM 497 OD1 ASP A 33 -8.352 -12.781 5.465 1.00 14.40 O ATOM 498 OD2 ASP A 33 -8.068 -12.266 7.584 1.00 64.34 O ATOM 0 H ASP A 33 -11.099 -9.055 5.884 1.00 64.31 H new ATOM 0 HA ASP A 33 -11.059 -11.750 5.295 1.00 63.45 H new ATOM 0 HB2 ASP A 33 -9.080 -10.276 5.361 1.00 35.52 H new ATOM 0 HB3 ASP A 33 -9.227 -10.116 7.100 1.00 35.52 H new ATOM 504 N GLU A 34 -11.737 -11.151 8.440 1.00 73.30 N ATOM 505 CA GLU A 34 -12.188 -11.763 9.684 1.00 14.14 C ATOM 506 C GLU A 34 -13.631 -12.244 9.563 1.00 61.41 C ATOM 507 O GLU A 34 -14.057 -13.154 10.276 1.00 21.01 O ATOM 508 CB GLU A 34 -12.066 -10.768 10.841 1.00 61.11 C ATOM 509 CG GLU A 34 -10.812 -10.957 11.677 1.00 21.12 C ATOM 510 CD GLU A 34 -10.848 -12.227 12.505 1.00 33.24 C ATOM 511 OE1 GLU A 34 -11.799 -12.391 13.296 1.00 74.23 O ATOM 512 OE2 GLU A 34 -9.924 -13.055 12.360 1.00 70.34 O ATOM 0 H GLU A 34 -11.759 -10.131 8.438 1.00 73.30 H new ATOM 0 HA GLU A 34 -11.552 -12.625 9.886 1.00 14.14 H new ATOM 0 HB2 GLU A 34 -12.076 -9.755 10.440 1.00 61.11 H new ATOM 0 HB3 GLU A 34 -12.940 -10.864 11.485 1.00 61.11 H new ATOM 0 HG2 GLU A 34 -9.942 -10.981 11.020 1.00 21.12 H new ATOM 0 HG3 GLU A 34 -10.689 -10.100 12.339 1.00 21.12 H new ATOM 520 N LEU A 35 -14.380 -11.627 8.655 1.00 65.11 N ATOM 521 CA LEU A 35 -15.776 -11.991 8.439 1.00 61.41 C ATOM 522 C LEU A 35 -15.886 -13.209 7.528 1.00 42.03 C ATOM 523 O LEU A 35 -16.855 -13.965 7.598 1.00 11.31 O ATOM 524 CB LEU A 35 -16.542 -10.814 7.831 1.00 31.52 C ATOM 525 CG LEU A 35 -16.642 -9.560 8.699 1.00 1.11 C ATOM 526 CD1 LEU A 35 -17.106 -8.373 7.869 1.00 41.43 C ATOM 527 CD2 LEU A 35 -17.584 -9.795 9.870 1.00 42.21 C ATOM 0 H LEU A 35 -14.044 -10.872 8.057 1.00 65.11 H new ATOM 0 HA LEU A 35 -16.214 -12.242 9.405 1.00 61.41 H new ATOM 0 HB2 LEU A 35 -16.065 -10.543 6.889 1.00 31.52 H new ATOM 0 HB3 LEU A 35 -17.552 -11.148 7.592 1.00 31.52 H new ATOM 0 HG LEU A 35 -15.652 -9.336 9.095 1.00 1.11 H new ATOM 0 HD11 LEU A 35 -17.172 -7.489 8.503 1.00 41.43 H new ATOM 0 HD12 LEU A 35 -16.393 -8.191 7.065 1.00 41.43 H new ATOM 0 HD13 LEU A 35 -18.086 -8.588 7.443 1.00 41.43 H new ATOM 0 HD21 LEU A 35 -17.643 -8.891 10.477 1.00 42.21 H new ATOM 0 HD22 LEU A 35 -18.576 -10.045 9.494 1.00 42.21 H new ATOM 0 HD23 LEU A 35 -17.209 -10.617 10.479 1.00 42.21 H new ATOM 539 N GLY A 36 -14.884 -13.397 6.674 1.00 21.12 N ATOM 540 CA GLY A 36 -14.887 -14.526 5.763 1.00 73.33 C ATOM 541 C GLY A 36 -14.942 -14.099 4.310 1.00 42.53 C ATOM 542 O GLY A 36 -14.720 -14.908 3.409 1.00 14.34 O ATOM 0 H GLY A 36 -14.070 -12.787 6.597 1.00 21.12 H new ATOM 0 HA2 GLY A 36 -13.991 -15.125 5.929 1.00 73.33 H new ATOM 0 HA3 GLY A 36 -15.743 -15.164 5.983 1.00 73.33 H new ATOM 546 N GLN A 37 -15.240 -12.824 4.080 1.00 2.23 N ATOM 547 CA GLN A 37 -15.326 -12.291 2.725 1.00 60.11 C ATOM 548 C GLN A 37 -13.943 -12.192 2.091 1.00 64.21 C ATOM 549 O GLN A 37 -13.313 -11.134 2.110 1.00 61.44 O ATOM 550 CB GLN A 37 -15.994 -10.916 2.736 1.00 13.12 C ATOM 551 CG GLN A 37 -17.331 -10.895 3.460 1.00 34.05 C ATOM 552 CD GLN A 37 -17.820 -12.283 3.824 1.00 42.41 C ATOM 553 OE1 GLN A 37 -18.230 -13.056 2.958 1.00 34.53 O ATOM 554 NE2 GLN A 37 -17.778 -12.607 5.111 1.00 22.35 N ATOM 0 H GLN A 37 -15.426 -12.141 4.814 1.00 2.23 H new ATOM 0 HA GLN A 37 -15.931 -12.976 2.130 1.00 60.11 H new ATOM 0 HB2 GLN A 37 -15.323 -10.199 3.209 1.00 13.12 H new ATOM 0 HB3 GLN A 37 -16.142 -10.585 1.708 1.00 13.12 H new ATOM 0 HG2 GLN A 37 -17.239 -10.297 4.367 1.00 34.05 H new ATOM 0 HG3 GLN A 37 -18.074 -10.406 2.829 1.00 34.05 H new ATOM 0 HE21 GLN A 37 -17.430 -11.935 5.795 1.00 22.35 H new ATOM 0 HE22 GLN A 37 -18.093 -13.528 5.416 1.00 22.35 H new ATOM 563 N LYS A 38 -13.474 -13.300 1.529 1.00 60.42 N ATOM 564 CA LYS A 38 -12.165 -13.340 0.887 1.00 74.40 C ATOM 565 C LYS A 38 -12.141 -12.453 -0.353 1.00 51.15 C ATOM 566 O LYS A 38 -11.215 -11.664 -0.545 1.00 72.11 O ATOM 567 CB LYS A 38 -11.805 -14.778 0.505 1.00 72.21 C ATOM 568 CG LYS A 38 -12.139 -15.795 1.581 1.00 34.43 C ATOM 569 CD LYS A 38 -11.656 -15.341 2.949 1.00 54.13 C ATOM 570 CE LYS A 38 -11.254 -16.520 3.819 1.00 33.32 C ATOM 571 NZ LYS A 38 -12.052 -17.738 3.508 1.00 45.13 N ATOM 0 H LYS A 38 -13.982 -14.184 1.505 1.00 60.42 H new ATOM 0 HA LYS A 38 -11.428 -12.964 1.597 1.00 74.40 H new ATOM 0 HB2 LYS A 38 -12.332 -15.044 -0.411 1.00 72.21 H new ATOM 0 HB3 LYS A 38 -10.739 -14.831 0.286 1.00 72.21 H new ATOM 0 HG2 LYS A 38 -13.217 -15.955 1.610 1.00 34.43 H new ATOM 0 HG3 LYS A 38 -11.681 -16.752 1.332 1.00 34.43 H new ATOM 0 HD2 LYS A 38 -10.806 -14.669 2.831 1.00 54.13 H new ATOM 0 HD3 LYS A 38 -12.444 -14.774 3.444 1.00 54.13 H new ATOM 0 HE2 LYS A 38 -10.195 -16.733 3.674 1.00 33.32 H new ATOM 0 HE3 LYS A 38 -11.386 -16.258 4.869 1.00 33.32 H new ATOM 0 HZ1 LYS A 38 -12.018 -18.391 4.317 1.00 45.13 H new ATOM 0 HZ2 LYS A 38 -13.039 -17.468 3.322 1.00 45.13 H new ATOM 0 HZ3 LYS A 38 -11.657 -18.207 2.668 1.00 45.13 H new ATOM 585 N GLU A 39 -13.164 -12.587 -1.192 1.00 0.55 N ATOM 586 CA GLU A 39 -13.259 -11.794 -2.413 1.00 72.45 C ATOM 587 C GLU A 39 -12.999 -10.319 -2.126 1.00 54.22 C ATOM 588 O GLU A 39 -12.066 -9.727 -2.665 1.00 34.35 O ATOM 589 CB GLU A 39 -14.638 -11.968 -3.053 1.00 22.14 C ATOM 590 CG GLU A 39 -15.242 -13.344 -2.835 1.00 13.45 C ATOM 591 CD GLU A 39 -16.065 -13.813 -4.020 1.00 70.23 C ATOM 592 OE1 GLU A 39 -17.070 -14.523 -3.800 1.00 15.24 O ATOM 593 OE2 GLU A 39 -15.703 -13.474 -5.166 1.00 15.21 O ATOM 0 H GLU A 39 -13.938 -13.236 -1.049 1.00 0.55 H new ATOM 0 HA GLU A 39 -12.497 -12.149 -3.107 1.00 72.45 H new ATOM 0 HB2 GLU A 39 -15.315 -11.215 -2.648 1.00 22.14 H new ATOM 0 HB3 GLU A 39 -14.558 -11.781 -4.124 1.00 22.14 H new ATOM 0 HG2 GLU A 39 -14.444 -14.061 -2.645 1.00 13.45 H new ATOM 0 HG3 GLU A 39 -15.871 -13.324 -1.945 1.00 13.45 H new ATOM 601 N GLU A 40 -13.834 -9.732 -1.274 1.00 53.45 N ATOM 602 CA GLU A 40 -13.696 -8.324 -0.918 1.00 74.15 C ATOM 603 C GLU A 40 -12.311 -8.043 -0.342 1.00 12.22 C ATOM 604 O GLU A 40 -11.579 -7.194 -0.848 1.00 1.30 O ATOM 605 CB GLU A 40 -14.772 -7.925 0.094 1.00 10.23 C ATOM 606 CG GLU A 40 -15.941 -7.178 -0.523 1.00 50.12 C ATOM 607 CD GLU A 40 -15.860 -5.680 -0.302 1.00 3.31 C ATOM 608 OE1 GLU A 40 -16.814 -5.113 0.272 1.00 32.11 O ATOM 609 OE2 GLU A 40 -14.843 -5.075 -0.702 1.00 54.54 O ATOM 0 H GLU A 40 -14.612 -10.209 -0.818 1.00 53.45 H new ATOM 0 HA GLU A 40 -13.821 -7.731 -1.824 1.00 74.15 H new ATOM 0 HB2 GLU A 40 -15.145 -8.822 0.588 1.00 10.23 H new ATOM 0 HB3 GLU A 40 -14.320 -7.302 0.865 1.00 10.23 H new ATOM 0 HG2 GLU A 40 -15.973 -7.382 -1.593 1.00 50.12 H new ATOM 0 HG3 GLU A 40 -16.872 -7.554 -0.099 1.00 50.12 H new ATOM 617 N ALA A 41 -11.961 -8.761 0.720 1.00 42.04 N ATOM 618 CA ALA A 41 -10.665 -8.590 1.363 1.00 71.44 C ATOM 619 C ALA A 41 -9.577 -8.288 0.337 1.00 2.50 C ATOM 620 O ALA A 41 -8.961 -7.223 0.364 1.00 14.21 O ATOM 621 CB ALA A 41 -10.305 -9.832 2.165 1.00 21.22 C ATOM 0 H ALA A 41 -12.557 -9.466 1.153 1.00 42.04 H new ATOM 0 HA ALA A 41 -10.734 -7.740 2.041 1.00 71.44 H new ATOM 0 HB1 ALA A 41 -9.334 -9.690 2.640 1.00 21.22 H new ATOM 0 HB2 ALA A 41 -11.062 -10.003 2.931 1.00 21.22 H new ATOM 0 HB3 ALA A 41 -10.261 -10.694 1.500 1.00 21.22 H new ATOM 627 N LYS A 42 -9.346 -9.234 -0.568 1.00 0.32 N ATOM 628 CA LYS A 42 -8.333 -9.068 -1.604 1.00 61.53 C ATOM 629 C LYS A 42 -8.487 -7.723 -2.306 1.00 30.44 C ATOM 630 O LYS A 42 -7.607 -6.865 -2.220 1.00 52.45 O ATOM 631 CB LYS A 42 -8.432 -10.202 -2.627 1.00 61.12 C ATOM 632 CG LYS A 42 -7.484 -11.358 -2.350 1.00 51.11 C ATOM 633 CD LYS A 42 -7.960 -12.641 -3.011 1.00 4.21 C ATOM 634 CE LYS A 42 -8.986 -13.362 -2.153 1.00 72.32 C ATOM 635 NZ LYS A 42 -10.108 -13.906 -2.968 1.00 21.22 N ATOM 0 H LYS A 42 -9.846 -10.122 -0.605 1.00 0.32 H new ATOM 0 HA LYS A 42 -7.353 -9.099 -1.127 1.00 61.53 H new ATOM 0 HB2 LYS A 42 -9.455 -10.578 -2.642 1.00 61.12 H new ATOM 0 HB3 LYS A 42 -8.224 -9.803 -3.620 1.00 61.12 H new ATOM 0 HG2 LYS A 42 -6.488 -11.108 -2.715 1.00 51.11 H new ATOM 0 HG3 LYS A 42 -7.401 -11.511 -1.274 1.00 51.11 H new ATOM 0 HD2 LYS A 42 -8.395 -12.411 -3.984 1.00 4.21 H new ATOM 0 HD3 LYS A 42 -7.108 -13.297 -3.190 1.00 4.21 H new ATOM 0 HE2 LYS A 42 -8.501 -14.176 -1.614 1.00 72.32 H new ATOM 0 HE3 LYS A 42 -9.381 -12.675 -1.405 1.00 72.32 H new ATOM 0 HZ1 LYS A 42 -10.786 -14.390 -2.346 1.00 21.22 H new ATOM 0 HZ2 LYS A 42 -10.587 -13.127 -3.463 1.00 21.22 H new ATOM 0 HZ3 LYS A 42 -9.735 -14.581 -3.665 1.00 21.22 H new ATOM 649 N ASN A 43 -9.607 -7.544 -2.998 1.00 61.53 N ATOM 650 CA ASN A 43 -9.874 -6.302 -3.712 1.00 61.21 C ATOM 651 C ASN A 43 -9.401 -5.098 -2.905 1.00 13.20 C ATOM 652 O ASN A 43 -8.588 -4.301 -3.375 1.00 61.43 O ATOM 653 CB ASN A 43 -11.368 -6.175 -4.015 1.00 10.23 C ATOM 654 CG ASN A 43 -11.718 -4.842 -4.646 1.00 13.52 C ATOM 655 OD1 ASN A 43 -10.982 -4.327 -5.487 1.00 63.32 O ATOM 656 ND2 ASN A 43 -12.850 -4.274 -4.242 1.00 3.25 N ATOM 0 H ASN A 43 -10.344 -8.244 -3.079 1.00 61.53 H new ATOM 0 HA ASN A 43 -9.321 -6.325 -4.651 1.00 61.21 H new ATOM 0 HB2 ASN A 43 -11.670 -6.981 -4.684 1.00 10.23 H new ATOM 0 HB3 ASN A 43 -11.935 -6.297 -3.092 1.00 10.23 H new ATOM 0 HD21 ASN A 43 -13.138 -3.376 -4.632 1.00 3.25 H new ATOM 0 HD22 ASN A 43 -13.431 -4.736 -3.542 1.00 3.25 H new ATOM 663 N TYR A 44 -9.917 -4.971 -1.688 1.00 32.53 N ATOM 664 CA TYR A 44 -9.549 -3.862 -0.814 1.00 22.41 C ATOM 665 C TYR A 44 -8.045 -3.613 -0.851 1.00 64.14 C ATOM 666 O TYR A 44 -7.589 -2.558 -1.290 1.00 64.21 O ATOM 667 CB TYR A 44 -9.995 -4.147 0.621 1.00 42.20 C ATOM 668 CG TYR A 44 -11.429 -3.759 0.897 1.00 33.11 C ATOM 669 CD1 TYR A 44 -11.856 -2.446 0.750 1.00 12.51 C ATOM 670 CD2 TYR A 44 -12.360 -4.707 1.307 1.00 32.34 C ATOM 671 CE1 TYR A 44 -13.166 -2.086 1.003 1.00 63.25 C ATOM 672 CE2 TYR A 44 -13.672 -4.358 1.560 1.00 14.01 C ATOM 673 CZ TYR A 44 -14.070 -3.046 1.407 1.00 33.13 C ATOM 674 OH TYR A 44 -15.376 -2.693 1.658 1.00 55.03 O ATOM 0 H TYR A 44 -10.591 -5.621 -1.284 1.00 32.53 H new ATOM 0 HA TYR A 44 -10.055 -2.966 -1.174 1.00 22.41 H new ATOM 0 HB2 TYR A 44 -9.869 -5.210 0.828 1.00 42.20 H new ATOM 0 HB3 TYR A 44 -9.343 -3.609 1.309 1.00 42.20 H new ATOM 0 HD1 TYR A 44 -11.151 -1.692 0.432 1.00 12.51 H new ATOM 0 HD2 TYR A 44 -12.052 -5.735 1.430 1.00 32.34 H new ATOM 0 HE1 TYR A 44 -13.480 -1.059 0.885 1.00 63.25 H new ATOM 0 HE2 TYR A 44 -14.382 -5.108 1.876 1.00 14.01 H new ATOM 0 HH TYR A 44 -15.977 -3.351 1.249 1.00 55.03 H new ATOM 684 N TYR A 45 -7.279 -4.596 -0.388 1.00 3.45 N ATOM 685 CA TYR A 45 -5.825 -4.485 -0.366 1.00 45.23 C ATOM 686 C TYR A 45 -5.296 -3.990 -1.709 1.00 24.33 C ATOM 687 O TYR A 45 -4.521 -3.034 -1.772 1.00 75.24 O ATOM 688 CB TYR A 45 -5.195 -5.836 -0.024 1.00 41.25 C ATOM 689 CG TYR A 45 -5.638 -6.391 1.310 1.00 1.54 C ATOM 690 CD1 TYR A 45 -5.253 -5.783 2.500 1.00 64.02 C ATOM 691 CD2 TYR A 45 -6.444 -7.520 1.384 1.00 63.54 C ATOM 692 CE1 TYR A 45 -5.654 -6.288 3.721 1.00 30.21 C ATOM 693 CE2 TYR A 45 -6.852 -8.030 2.599 1.00 12.24 C ATOM 694 CZ TYR A 45 -6.454 -7.411 3.767 1.00 23.12 C ATOM 695 OH TYR A 45 -6.858 -7.915 4.982 1.00 42.23 O ATOM 0 H TYR A 45 -7.641 -5.477 -0.023 1.00 3.45 H new ATOM 0 HA TYR A 45 -5.553 -3.760 0.401 1.00 45.23 H new ATOM 0 HB2 TYR A 45 -5.445 -6.552 -0.807 1.00 41.25 H new ATOM 0 HB3 TYR A 45 -4.110 -5.731 -0.022 1.00 41.25 H new ATOM 0 HD1 TYR A 45 -4.630 -4.901 2.469 1.00 64.02 H new ATOM 0 HD2 TYR A 45 -6.757 -8.008 0.473 1.00 63.54 H new ATOM 0 HE1 TYR A 45 -5.343 -5.806 4.636 1.00 30.21 H new ATOM 0 HE2 TYR A 45 -7.479 -8.908 2.636 1.00 12.24 H new ATOM 0 HH TYR A 45 -7.765 -8.278 4.900 1.00 42.23 H new ATOM 705 N LYS A 46 -5.719 -4.647 -2.783 1.00 12.50 N ATOM 706 CA LYS A 46 -5.292 -4.274 -4.127 1.00 33.21 C ATOM 707 C LYS A 46 -5.451 -2.775 -4.352 1.00 53.43 C ATOM 708 O LYS A 46 -4.700 -2.170 -5.116 1.00 45.34 O ATOM 709 CB LYS A 46 -6.098 -5.047 -5.173 1.00 75.24 C ATOM 710 CG LYS A 46 -5.395 -6.291 -5.686 1.00 73.41 C ATOM 711 CD LYS A 46 -6.343 -7.187 -6.466 1.00 32.02 C ATOM 712 CE LYS A 46 -6.240 -8.635 -6.017 1.00 33.54 C ATOM 713 NZ LYS A 46 -6.853 -9.568 -7.002 1.00 11.23 N ATOM 0 H LYS A 46 -6.358 -5.441 -2.749 1.00 12.50 H new ATOM 0 HA LYS A 46 -4.237 -4.528 -4.230 1.00 33.21 H new ATOM 0 HB2 LYS A 46 -7.057 -5.334 -4.741 1.00 75.24 H new ATOM 0 HB3 LYS A 46 -6.312 -4.388 -6.014 1.00 75.24 H new ATOM 0 HG2 LYS A 46 -4.560 -6.001 -6.324 1.00 73.41 H new ATOM 0 HG3 LYS A 46 -4.977 -6.846 -4.846 1.00 73.41 H new ATOM 0 HD2 LYS A 46 -7.367 -6.837 -6.335 1.00 32.02 H new ATOM 0 HD3 LYS A 46 -6.117 -7.118 -7.530 1.00 32.02 H new ATOM 0 HE2 LYS A 46 -5.192 -8.897 -5.873 1.00 33.54 H new ATOM 0 HE3 LYS A 46 -6.733 -8.751 -5.052 1.00 33.54 H new ATOM 0 HZ1 LYS A 46 -6.762 -10.545 -6.658 1.00 11.23 H new ATOM 0 HZ2 LYS A 46 -7.860 -9.335 -7.121 1.00 11.23 H new ATOM 0 HZ3 LYS A 46 -6.366 -9.476 -7.917 1.00 11.23 H new ATOM 727 N GLN A 47 -6.433 -2.181 -3.681 1.00 12.20 N ATOM 728 CA GLN A 47 -6.689 -0.751 -3.809 1.00 72.42 C ATOM 729 C GLN A 47 -5.809 0.047 -2.852 1.00 45.40 C ATOM 730 O GLN A 47 -5.204 1.046 -3.239 1.00 32.23 O ATOM 731 CB GLN A 47 -8.164 -0.449 -3.536 1.00 14.13 C ATOM 732 CG GLN A 47 -9.111 -1.508 -4.073 1.00 52.12 C ATOM 733 CD GLN A 47 -10.425 -0.926 -4.559 1.00 35.43 C ATOM 734 OE1 GLN A 47 -10.452 -0.117 -5.486 1.00 44.35 O ATOM 735 NE2 GLN A 47 -11.522 -1.335 -3.933 1.00 61.34 N ATOM 0 H GLN A 47 -7.064 -2.667 -3.044 1.00 12.20 H new ATOM 0 HA GLN A 47 -6.447 -0.454 -4.830 1.00 72.42 H new ATOM 0 HB2 GLN A 47 -8.313 -0.352 -2.461 1.00 14.13 H new ATOM 0 HB3 GLN A 47 -8.418 0.513 -3.981 1.00 14.13 H new ATOM 0 HG2 GLN A 47 -8.628 -2.039 -4.893 1.00 52.12 H new ATOM 0 HG3 GLN A 47 -9.310 -2.241 -3.292 1.00 52.12 H new ATOM 0 HE21 GLN A 47 -11.453 -2.007 -3.169 1.00 61.34 H new ATOM 0 HE22 GLN A 47 -12.434 -0.977 -4.216 1.00 61.34 H new ATOM 744 N GLY A 48 -5.742 -0.402 -1.603 1.00 13.15 N ATOM 745 CA GLY A 48 -4.935 0.284 -0.611 1.00 31.20 C ATOM 746 C GLY A 48 -3.462 0.288 -0.967 1.00 24.14 C ATOM 747 O GLY A 48 -2.728 1.203 -0.589 1.00 23.22 O ATOM 0 H GLY A 48 -6.232 -1.228 -1.260 1.00 13.15 H new ATOM 0 HA2 GLY A 48 -5.284 1.312 -0.510 1.00 31.20 H new ATOM 0 HA3 GLY A 48 -5.070 -0.196 0.358 1.00 31.20 H new ATOM 751 N ILE A 49 -3.027 -0.736 -1.693 1.00 24.24 N ATOM 752 CA ILE A 49 -1.630 -0.847 -2.098 1.00 42.10 C ATOM 753 C ILE A 49 -1.248 0.271 -3.063 1.00 11.31 C ATOM 754 O ILE A 49 -0.420 1.124 -2.743 1.00 44.43 O ATOM 755 CB ILE A 49 -1.344 -2.204 -2.766 1.00 62.45 C ATOM 756 CG1 ILE A 49 -0.999 -3.254 -1.708 1.00 33.34 C ATOM 757 CG2 ILE A 49 -0.215 -2.071 -3.775 1.00 63.03 C ATOM 758 CD1 ILE A 49 -1.768 -4.548 -1.866 1.00 72.31 C ATOM 0 H ILE A 49 -3.621 -1.501 -2.013 1.00 24.24 H new ATOM 0 HA ILE A 49 -1.031 -0.764 -1.191 1.00 42.10 H new ATOM 0 HB ILE A 49 -2.240 -2.528 -3.295 1.00 62.45 H new ATOM 0 HG12 ILE A 49 0.069 -3.468 -1.755 1.00 33.34 H new ATOM 0 HG13 ILE A 49 -1.199 -2.841 -0.719 1.00 33.34 H new ATOM 0 HG21 ILE A 49 -0.025 -3.039 -4.238 1.00 63.03 H new ATOM 0 HG22 ILE A 49 -0.496 -1.350 -4.543 1.00 63.03 H new ATOM 0 HG23 ILE A 49 0.687 -1.728 -3.268 1.00 63.03 H new ATOM 0 HD11 ILE A 49 -1.472 -5.245 -1.082 1.00 72.31 H new ATOM 0 HD12 ILE A 49 -2.837 -4.348 -1.789 1.00 72.31 H new ATOM 0 HD13 ILE A 49 -1.550 -4.984 -2.841 1.00 72.31 H new ATOM 770 N GLY A 50 -1.858 0.262 -4.244 1.00 23.21 N ATOM 771 CA GLY A 50 -1.570 1.279 -5.236 1.00 3.43 C ATOM 772 C GLY A 50 -1.470 2.667 -4.631 1.00 21.44 C ATOM 773 O GLY A 50 -0.669 3.490 -5.076 1.00 15.31 O ATOM 0 H GLY A 50 -2.547 -0.433 -4.531 1.00 23.21 H new ATOM 0 HA2 GLY A 50 -0.634 1.037 -5.739 1.00 3.43 H new ATOM 0 HA3 GLY A 50 -2.351 1.273 -5.996 1.00 3.43 H new ATOM 777 N HIS A 51 -2.285 2.928 -3.615 1.00 22.21 N ATOM 778 CA HIS A 51 -2.286 4.225 -2.948 1.00 14.11 C ATOM 779 C HIS A 51 -1.083 4.360 -2.022 1.00 34.44 C ATOM 780 O HIS A 51 -0.344 5.344 -2.084 1.00 44.24 O ATOM 781 CB HIS A 51 -3.580 4.414 -2.155 1.00 23.25 C ATOM 782 CG HIS A 51 -4.687 5.032 -2.952 1.00 65.14 C ATOM 783 ND1 HIS A 51 -4.679 6.351 -3.354 1.00 31.12 N ATOM 784 CD2 HIS A 51 -5.840 4.502 -3.424 1.00 24.44 C ATOM 785 CE1 HIS A 51 -5.780 6.607 -4.037 1.00 54.30 C ATOM 786 NE2 HIS A 51 -6.502 5.502 -4.094 1.00 65.12 N ATOM 0 H HIS A 51 -2.954 2.258 -3.235 1.00 22.21 H new ATOM 0 HA HIS A 51 -2.222 4.999 -3.713 1.00 14.11 H new ATOM 0 HB2 HIS A 51 -3.911 3.446 -1.779 1.00 23.25 H new ATOM 0 HB3 HIS A 51 -3.376 5.040 -1.286 1.00 23.25 H new ATOM 0 HD2 HIS A 51 -6.176 3.484 -3.297 1.00 24.44 H new ATOM 0 HE1 HIS A 51 -6.045 7.558 -4.475 1.00 54.30 H new ATOM 0 HE2 HIS A 51 -7.404 5.407 -4.560 1.00 65.12 H new ATOM 795 N LEU A 52 -0.890 3.367 -1.160 1.00 31.30 N ATOM 796 CA LEU A 52 0.223 3.375 -0.219 1.00 0.44 C ATOM 797 C LEU A 52 1.486 3.930 -0.873 1.00 33.31 C ATOM 798 O LEU A 52 2.141 4.818 -0.326 1.00 64.42 O ATOM 799 CB LEU A 52 0.485 1.962 0.305 1.00 33.33 C ATOM 800 CG LEU A 52 -0.283 1.560 1.566 1.00 53.34 C ATOM 801 CD1 LEU A 52 -0.271 0.048 1.738 1.00 25.14 C ATOM 802 CD2 LEU A 52 0.305 2.244 2.790 1.00 63.40 C ATOM 0 H LEU A 52 -1.491 2.546 -1.094 1.00 31.30 H new ATOM 0 HA LEU A 52 -0.045 4.021 0.617 1.00 0.44 H new ATOM 0 HB2 LEU A 52 0.242 1.252 -0.486 1.00 33.33 H new ATOM 0 HB3 LEU A 52 1.552 1.863 0.506 1.00 33.33 H new ATOM 0 HG LEU A 52 -1.318 1.884 1.458 1.00 53.34 H new ATOM 0 HD11 LEU A 52 -0.822 -0.220 2.640 1.00 25.14 H new ATOM 0 HD12 LEU A 52 -0.741 -0.420 0.873 1.00 25.14 H new ATOM 0 HD13 LEU A 52 0.758 -0.300 1.825 1.00 25.14 H new ATOM 0 HD21 LEU A 52 -0.254 1.946 3.677 1.00 63.40 H new ATOM 0 HD22 LEU A 52 1.349 1.952 2.904 1.00 63.40 H new ATOM 0 HD23 LEU A 52 0.242 3.325 2.668 1.00 63.40 H new ATOM 814 N LEU A 53 1.818 3.401 -2.045 1.00 25.03 N ATOM 815 CA LEU A 53 3.001 3.843 -2.776 1.00 15.31 C ATOM 816 C LEU A 53 2.817 5.265 -3.299 1.00 12.21 C ATOM 817 O LEU A 53 3.678 6.124 -3.105 1.00 41.15 O ATOM 818 CB LEU A 53 3.290 2.894 -3.939 1.00 24.44 C ATOM 819 CG LEU A 53 3.444 1.416 -3.577 1.00 52.23 C ATOM 820 CD1 LEU A 53 3.379 0.551 -4.825 1.00 44.01 C ATOM 821 CD2 LEU A 53 4.749 1.183 -2.831 1.00 71.12 C ATOM 0 H LEU A 53 1.285 2.666 -2.510 1.00 25.03 H new ATOM 0 HA LEU A 53 3.847 3.834 -2.089 1.00 15.31 H new ATOM 0 HB2 LEU A 53 2.484 2.987 -4.667 1.00 24.44 H new ATOM 0 HB3 LEU A 53 4.204 3.224 -4.432 1.00 24.44 H new ATOM 0 HG LEU A 53 2.619 1.134 -2.922 1.00 52.23 H new ATOM 0 HD11 LEU A 53 3.490 -0.497 -4.547 1.00 44.01 H new ATOM 0 HD12 LEU A 53 2.418 0.696 -5.318 1.00 44.01 H new ATOM 0 HD13 LEU A 53 4.182 0.833 -5.506 1.00 44.01 H new ATOM 0 HD21 LEU A 53 4.842 0.126 -2.581 1.00 71.12 H new ATOM 0 HD22 LEU A 53 5.587 1.482 -3.461 1.00 71.12 H new ATOM 0 HD23 LEU A 53 4.755 1.774 -1.915 1.00 71.12 H new ATOM 833 N ARG A 54 1.689 5.506 -3.959 1.00 54.21 N ATOM 834 CA ARG A 54 1.392 6.823 -4.508 1.00 51.42 C ATOM 835 C ARG A 54 1.882 7.926 -3.574 1.00 73.23 C ATOM 836 O ARG A 54 2.319 8.984 -4.022 1.00 44.42 O ATOM 837 CB ARG A 54 -0.112 6.974 -4.745 1.00 75.23 C ATOM 838 CG ARG A 54 -0.505 8.317 -5.334 1.00 1.51 C ATOM 839 CD ARG A 54 -1.881 8.263 -5.982 1.00 22.23 C ATOM 840 NE ARG A 54 -2.701 9.415 -5.621 1.00 2.31 N ATOM 841 CZ ARG A 54 -2.464 10.650 -6.050 1.00 25.33 C ATOM 842 NH1 ARG A 54 -1.435 10.890 -6.851 1.00 3.23 N ATOM 843 NH2 ARG A 54 -3.256 11.647 -5.679 1.00 33.24 N ATOM 0 H ARG A 54 0.966 4.806 -4.126 1.00 54.21 H new ATOM 0 HA ARG A 54 1.915 6.917 -5.460 1.00 51.42 H new ATOM 0 HB2 ARG A 54 -0.447 6.182 -5.414 1.00 75.23 H new ATOM 0 HB3 ARG A 54 -0.636 6.835 -3.799 1.00 75.23 H new ATOM 0 HG2 ARG A 54 -0.501 9.074 -4.550 1.00 1.51 H new ATOM 0 HG3 ARG A 54 0.235 8.621 -6.074 1.00 1.51 H new ATOM 0 HD2 ARG A 54 -1.770 8.222 -7.066 1.00 22.23 H new ATOM 0 HD3 ARG A 54 -2.389 7.347 -5.679 1.00 22.23 H new ATOM 0 HE ARG A 54 -3.500 9.264 -5.005 1.00 2.31 H new ATOM 0 HH11 ARG A 54 -0.824 10.126 -7.139 1.00 3.23 H new ATOM 0 HH12 ARG A 54 -1.255 11.839 -7.179 1.00 3.23 H new ATOM 0 HH21 ARG A 54 -4.049 11.466 -5.063 1.00 33.24 H new ATOM 0 HH22 ARG A 54 -3.072 12.594 -6.009 1.00 33.24 H new ATOM 857 N GLY A 55 1.806 7.667 -2.273 1.00 12.14 N ATOM 858 CA GLY A 55 2.246 8.647 -1.296 1.00 21.14 C ATOM 859 C GLY A 55 3.729 8.547 -0.999 1.00 64.25 C ATOM 860 O GLY A 55 4.406 9.562 -0.836 1.00 5.30 O ATOM 0 H GLY A 55 1.448 6.798 -1.878 1.00 12.14 H new ATOM 0 HA2 GLY A 55 2.019 9.648 -1.663 1.00 21.14 H new ATOM 0 HA3 GLY A 55 1.684 8.511 -0.372 1.00 21.14 H new ATOM 864 N ILE A 56 4.236 7.320 -0.930 1.00 14.51 N ATOM 865 CA ILE A 56 5.647 7.092 -0.652 1.00 34.14 C ATOM 866 C ILE A 56 6.501 7.355 -1.888 1.00 40.24 C ATOM 867 O ILE A 56 7.730 7.346 -1.820 1.00 32.44 O ATOM 868 CB ILE A 56 5.900 5.653 -0.164 1.00 62.23 C ATOM 869 CG1 ILE A 56 4.937 5.299 0.971 1.00 3.13 C ATOM 870 CG2 ILE A 56 7.343 5.492 0.288 1.00 22.31 C ATOM 871 CD1 ILE A 56 4.415 3.881 0.901 1.00 52.44 C ATOM 0 H ILE A 56 3.689 6.469 -1.063 1.00 14.51 H new ATOM 0 HA ILE A 56 5.929 7.789 0.137 1.00 34.14 H new ATOM 0 HB ILE A 56 5.722 4.968 -0.993 1.00 62.23 H new ATOM 0 HG12 ILE A 56 5.444 5.444 1.925 1.00 3.13 H new ATOM 0 HG13 ILE A 56 4.094 5.989 0.950 1.00 3.13 H new ATOM 0 HG21 ILE A 56 7.505 4.470 0.630 1.00 22.31 H new ATOM 0 HG22 ILE A 56 8.012 5.706 -0.546 1.00 22.31 H new ATOM 0 HG23 ILE A 56 7.548 6.184 1.105 1.00 22.31 H new ATOM 0 HD11 ILE A 56 3.739 3.701 1.736 1.00 52.44 H new ATOM 0 HD12 ILE A 56 3.879 3.736 -0.037 1.00 52.44 H new ATOM 0 HD13 ILE A 56 5.250 3.183 0.953 1.00 52.44 H new ATOM 883 N SER A 57 5.840 7.590 -3.017 1.00 73.02 N ATOM 884 CA SER A 57 6.538 7.854 -4.270 1.00 63.23 C ATOM 885 C SER A 57 6.591 9.352 -4.557 1.00 63.43 C ATOM 886 O SER A 57 6.591 9.772 -5.714 1.00 42.23 O ATOM 887 CB SER A 57 5.849 7.126 -5.426 1.00 64.22 C ATOM 888 OG SER A 57 6.539 7.336 -6.645 1.00 62.40 O ATOM 0 H SER A 57 4.823 7.603 -3.090 1.00 73.02 H new ATOM 0 HA SER A 57 7.559 7.483 -4.174 1.00 63.23 H new ATOM 0 HB2 SER A 57 5.802 6.059 -5.211 1.00 64.22 H new ATOM 0 HB3 SER A 57 4.822 7.478 -5.521 1.00 64.22 H new ATOM 0 HG SER A 57 6.774 8.284 -6.729 1.00 62.40 H new ATOM 894 N ILE A 58 6.638 10.150 -3.497 1.00 73.43 N ATOM 895 CA ILE A 58 6.692 11.600 -3.633 1.00 22.51 C ATOM 896 C ILE A 58 8.125 12.110 -3.513 1.00 43.02 C ATOM 897 O ILE A 58 8.960 11.495 -2.849 1.00 51.14 O ATOM 898 CB ILE A 58 5.821 12.298 -2.574 1.00 50.30 C ATOM 899 CG1 ILE A 58 4.372 11.818 -2.676 1.00 75.44 C ATOM 900 CG2 ILE A 58 5.895 13.809 -2.739 1.00 45.12 C ATOM 901 CD1 ILE A 58 3.487 12.733 -3.491 1.00 73.01 C ATOM 0 H ILE A 58 6.640 9.817 -2.533 1.00 73.43 H new ATOM 0 HA ILE A 58 6.305 11.838 -4.624 1.00 22.51 H new ATOM 0 HB ILE A 58 6.202 12.040 -1.586 1.00 50.30 H new ATOM 0 HG12 ILE A 58 4.358 10.823 -3.120 1.00 75.44 H new ATOM 0 HG13 ILE A 58 3.957 11.725 -1.672 1.00 75.44 H new ATOM 0 HG21 ILE A 58 5.274 14.288 -1.983 1.00 45.12 H new ATOM 0 HG22 ILE A 58 6.928 14.138 -2.622 1.00 45.12 H new ATOM 0 HG23 ILE A 58 5.537 14.085 -3.731 1.00 45.12 H new ATOM 0 HD11 ILE A 58 2.475 12.329 -3.520 1.00 73.01 H new ATOM 0 HD12 ILE A 58 3.470 13.723 -3.036 1.00 73.01 H new ATOM 0 HD13 ILE A 58 3.877 12.807 -4.506 1.00 73.01 H new ATOM 1060 N TRP A 70 4.837 20.196 6.582 1.00 54.33 N ATOM 1061 CA TRP A 70 5.365 18.901 6.169 1.00 53.31 C ATOM 1062 C TRP A 70 5.465 17.950 7.357 1.00 31.21 C ATOM 1063 O TRP A 70 5.308 16.740 7.209 1.00 31.23 O ATOM 1064 CB TRP A 70 6.739 19.071 5.520 1.00 51.05 C ATOM 1065 CG TRP A 70 6.667 19.470 4.076 1.00 24.43 C ATOM 1066 CD1 TRP A 70 6.653 20.741 3.577 1.00 30.11 C ATOM 1067 CD2 TRP A 70 6.600 18.592 2.948 1.00 63.32 C ATOM 1068 NE1 TRP A 70 6.580 20.705 2.205 1.00 13.43 N ATOM 1069 CE2 TRP A 70 6.548 19.399 1.794 1.00 52.01 C ATOM 1070 CE3 TRP A 70 6.582 17.202 2.798 1.00 2.42 C ATOM 1071 CZ2 TRP A 70 6.476 18.861 0.512 1.00 14.12 C ATOM 1072 CZ3 TRP A 70 6.511 16.670 1.525 1.00 50.51 C ATOM 1073 CH2 TRP A 70 6.459 17.498 0.395 1.00 31.32 C ATOM 0 HA TRP A 70 4.677 18.472 5.440 1.00 53.31 H new ATOM 0 HB2 TRP A 70 7.303 19.824 6.070 1.00 51.05 H new ATOM 0 HB3 TRP A 70 7.291 18.135 5.604 1.00 51.05 H new ATOM 0 HD1 TRP A 70 6.693 21.641 4.172 1.00 30.11 H new ATOM 0 HE1 TRP A 70 6.554 21.520 1.592 1.00 13.43 H new ATOM 0 HE3 TRP A 70 6.623 16.556 3.662 1.00 2.42 H new ATOM 0 HZ2 TRP A 70 6.435 19.497 -0.360 1.00 14.12 H new ATOM 0 HZ3 TRP A 70 6.495 15.598 1.398 1.00 50.51 H new ATOM 0 HH2 TRP A 70 6.404 17.051 -0.587 1.00 31.32 H new ATOM 1084 N GLU A 71 5.727 18.509 8.536 1.00 41.54 N ATOM 1085 CA GLU A 71 5.849 17.708 9.749 1.00 50.24 C ATOM 1086 C GLU A 71 4.827 16.576 9.758 1.00 52.54 C ATOM 1087 O GLU A 71 5.188 15.399 9.722 1.00 35.41 O ATOM 1088 CB GLU A 71 5.664 18.588 10.987 1.00 62.11 C ATOM 1089 CG GLU A 71 6.693 18.332 12.075 1.00 72.15 C ATOM 1090 CD GLU A 71 6.541 16.964 12.710 1.00 21.44 C ATOM 1091 OE1 GLU A 71 5.949 16.882 13.808 1.00 71.41 O ATOM 1092 OE2 GLU A 71 7.015 15.975 12.113 1.00 0.31 O ATOM 0 H GLU A 71 5.858 19.511 8.676 1.00 41.54 H new ATOM 0 HA GLU A 71 6.848 17.272 9.768 1.00 50.24 H new ATOM 0 HB2 GLU A 71 5.716 19.635 10.689 1.00 62.11 H new ATOM 0 HB3 GLU A 71 4.667 18.421 11.395 1.00 62.11 H new ATOM 0 HG2 GLU A 71 7.694 18.423 11.652 1.00 72.15 H new ATOM 0 HG3 GLU A 71 6.601 19.098 12.845 1.00 72.15 H new ATOM 1100 N SER A 72 3.549 16.939 9.807 1.00 0.25 N ATOM 1101 CA SER A 72 2.474 15.955 9.826 1.00 75.31 C ATOM 1102 C SER A 72 2.543 15.052 8.599 1.00 62.32 C ATOM 1103 O SER A 72 2.481 13.828 8.710 1.00 31.32 O ATOM 1104 CB SER A 72 1.115 16.653 9.883 1.00 43.34 C ATOM 1105 OG SER A 72 0.610 16.682 11.207 1.00 62.11 O ATOM 0 H SER A 72 3.233 17.908 9.834 1.00 0.25 H new ATOM 0 HA SER A 72 2.595 15.339 10.717 1.00 75.31 H new ATOM 0 HB2 SER A 72 1.210 17.671 9.504 1.00 43.34 H new ATOM 0 HB3 SER A 72 0.410 16.135 9.233 1.00 43.34 H new ATOM 0 HG SER A 72 -0.259 17.135 11.216 1.00 62.11 H new ATOM 1111 N ALA A 73 2.673 15.666 7.427 1.00 61.14 N ATOM 1112 CA ALA A 73 2.753 14.919 6.178 1.00 61.45 C ATOM 1113 C ALA A 73 3.847 13.858 6.241 1.00 5.34 C ATOM 1114 O ALA A 73 3.751 12.812 5.600 1.00 62.04 O ATOM 1115 CB ALA A 73 2.997 15.864 5.012 1.00 23.32 C ATOM 0 H ALA A 73 2.725 16.679 7.317 1.00 61.14 H new ATOM 0 HA ALA A 73 1.800 14.411 6.026 1.00 61.45 H new ATOM 0 HB1 ALA A 73 3.054 15.292 4.086 1.00 23.32 H new ATOM 0 HB2 ALA A 73 2.178 16.580 4.946 1.00 23.32 H new ATOM 0 HB3 ALA A 73 3.934 16.399 5.167 1.00 23.32 H new ATOM 1121 N ARG A 74 4.889 14.136 7.019 1.00 5.22 N ATOM 1122 CA ARG A 74 6.004 13.207 7.164 1.00 12.53 C ATOM 1123 C ARG A 74 5.674 12.116 8.179 1.00 43.42 C ATOM 1124 O ARG A 74 6.323 11.072 8.214 1.00 31.24 O ATOM 1125 CB ARG A 74 7.267 13.955 7.595 1.00 1.41 C ATOM 1126 CG ARG A 74 7.883 14.796 6.490 1.00 62.22 C ATOM 1127 CD ARG A 74 8.725 15.929 7.056 1.00 44.41 C ATOM 1128 NE ARG A 74 9.813 16.304 6.156 1.00 23.21 N ATOM 1129 CZ ARG A 74 10.831 17.077 6.516 1.00 13.15 C ATOM 1130 NH1 ARG A 74 10.900 17.555 7.752 1.00 31.32 N ATOM 1131 NH2 ARG A 74 11.784 17.375 5.642 1.00 74.11 N ATOM 0 H ARG A 74 4.984 14.997 7.558 1.00 5.22 H new ATOM 0 HA ARG A 74 6.181 12.738 6.196 1.00 12.53 H new ATOM 0 HB2 ARG A 74 7.026 14.600 8.440 1.00 1.41 H new ATOM 0 HB3 ARG A 74 8.005 13.233 7.945 1.00 1.41 H new ATOM 0 HG2 ARG A 74 8.502 14.164 5.853 1.00 62.22 H new ATOM 0 HG3 ARG A 74 7.093 15.207 5.861 1.00 62.22 H new ATOM 0 HD2 ARG A 74 8.090 16.796 7.239 1.00 44.41 H new ATOM 0 HD3 ARG A 74 9.138 15.628 8.019 1.00 44.41 H new ATOM 0 HE ARG A 74 9.789 15.953 5.199 1.00 23.21 H new ATOM 0 HH11 ARG A 74 10.170 17.329 8.428 1.00 31.32 H new ATOM 0 HH12 ARG A 74 11.683 18.149 8.026 1.00 31.32 H new ATOM 0 HH21 ARG A 74 11.736 17.010 4.691 1.00 74.11 H new ATOM 0 HH22 ARG A 74 12.565 17.969 5.921 1.00 74.11 H new ATOM 1145 N GLN A 75 4.662 12.368 9.003 1.00 52.40 N ATOM 1146 CA GLN A 75 4.247 11.409 10.019 1.00 2.24 C ATOM 1147 C GLN A 75 3.217 10.433 9.459 1.00 23.33 C ATOM 1148 O GLN A 75 3.109 9.299 9.922 1.00 61.31 O ATOM 1149 CB GLN A 75 3.668 12.138 11.233 1.00 4.13 C ATOM 1150 CG GLN A 75 4.727 12.743 12.141 1.00 75.03 C ATOM 1151 CD GLN A 75 4.186 13.092 13.514 1.00 21.24 C ATOM 1152 OE1 GLN A 75 4.873 12.931 14.523 1.00 53.41 O ATOM 1153 NE2 GLN A 75 2.950 13.574 13.560 1.00 20.31 N ATOM 0 H GLN A 75 4.115 13.228 8.987 1.00 52.40 H new ATOM 0 HA GLN A 75 5.126 10.843 10.328 1.00 2.24 H new ATOM 0 HB2 GLN A 75 3.002 12.929 10.888 1.00 4.13 H new ATOM 0 HB3 GLN A 75 3.062 11.440 11.810 1.00 4.13 H new ATOM 0 HG2 GLN A 75 5.553 12.040 12.248 1.00 75.03 H new ATOM 0 HG3 GLN A 75 5.131 13.641 11.674 1.00 75.03 H new ATOM 0 HE21 GLN A 75 2.416 13.691 12.699 1.00 20.31 H new ATOM 0 HE22 GLN A 75 2.534 13.827 14.456 1.00 20.31 H new ATOM 1162 N MET A 76 2.465 10.884 8.461 1.00 52.30 N ATOM 1163 CA MET A 76 1.444 10.049 7.837 1.00 23.30 C ATOM 1164 C MET A 76 2.066 9.103 6.814 1.00 12.13 C ATOM 1165 O MET A 76 1.463 8.098 6.439 1.00 63.24 O ATOM 1166 CB MET A 76 0.384 10.920 7.162 1.00 3.53 C ATOM 1167 CG MET A 76 0.114 12.226 7.895 1.00 62.04 C ATOM 1168 SD MET A 76 -1.569 12.824 7.651 1.00 50.12 S ATOM 1169 CE MET A 76 -1.349 13.883 6.224 1.00 64.41 C ATOM 0 H MET A 76 2.543 11.822 8.067 1.00 52.30 H new ATOM 0 HA MET A 76 0.971 9.453 8.618 1.00 23.30 H new ATOM 0 HB2 MET A 76 0.703 11.143 6.144 1.00 3.53 H new ATOM 0 HB3 MET A 76 -0.545 10.355 7.088 1.00 3.53 H new ATOM 0 HG2 MET A 76 0.294 12.084 8.961 1.00 62.04 H new ATOM 0 HG3 MET A 76 0.818 12.984 7.551 1.00 62.04 H new ATOM 0 HE1 MET A 76 -2.222 14.526 6.110 1.00 64.41 H new ATOM 0 HE2 MET A 76 -0.460 14.498 6.361 1.00 64.41 H new ATOM 0 HE3 MET A 76 -1.232 13.270 5.331 1.00 64.41 H new ATOM 1179 N GLN A 77 3.275 9.430 6.370 1.00 2.13 N ATOM 1180 CA GLN A 77 3.977 8.610 5.391 1.00 61.11 C ATOM 1181 C GLN A 77 4.667 7.428 6.066 1.00 24.11 C ATOM 1182 O GLN A 77 4.657 6.314 5.546 1.00 75.33 O ATOM 1183 CB GLN A 77 5.004 9.450 4.631 1.00 31.10 C ATOM 1184 CG GLN A 77 4.715 9.569 3.144 1.00 23.21 C ATOM 1185 CD GLN A 77 5.966 9.809 2.322 1.00 14.13 C ATOM 1186 OE1 GLN A 77 7.066 9.425 2.719 1.00 73.21 O ATOM 1187 NE2 GLN A 77 5.803 10.447 1.169 1.00 62.30 N ATOM 0 H GLN A 77 3.789 10.257 6.673 1.00 2.13 H new ATOM 0 HA GLN A 77 3.242 8.224 4.685 1.00 61.11 H new ATOM 0 HB2 GLN A 77 5.038 10.449 5.067 1.00 31.10 H new ATOM 0 HB3 GLN A 77 5.992 9.010 4.766 1.00 31.10 H new ATOM 0 HG2 GLN A 77 4.228 8.657 2.799 1.00 23.21 H new ATOM 0 HG3 GLN A 77 4.014 10.387 2.979 1.00 23.21 H new ATOM 0 HE21 GLN A 77 4.872 10.747 0.879 1.00 62.30 H new ATOM 0 HE22 GLN A 77 6.609 10.637 0.573 1.00 62.30 H new ATOM 1196 N GLN A 78 5.266 7.683 7.224 1.00 31.14 N ATOM 1197 CA GLN A 78 5.962 6.640 7.969 1.00 41.11 C ATOM 1198 C GLN A 78 5.000 5.531 8.382 1.00 15.42 C ATOM 1199 O GLN A 78 5.366 4.356 8.411 1.00 52.15 O ATOM 1200 CB GLN A 78 6.637 7.233 9.207 1.00 63.32 C ATOM 1201 CG GLN A 78 7.864 6.459 9.660 1.00 74.50 C ATOM 1202 CD GLN A 78 8.546 7.093 10.856 1.00 22.31 C ATOM 1203 OE1 GLN A 78 7.889 7.524 11.804 1.00 11.35 O ATOM 1204 NE2 GLN A 78 9.872 7.153 10.819 1.00 71.13 N ATOM 0 H GLN A 78 5.284 8.602 7.667 1.00 31.14 H new ATOM 0 HA GLN A 78 6.724 6.211 7.318 1.00 41.11 H new ATOM 0 HB2 GLN A 78 6.925 8.263 8.995 1.00 63.32 H new ATOM 0 HB3 GLN A 78 5.916 7.265 10.024 1.00 63.32 H new ATOM 0 HG2 GLN A 78 7.573 5.439 9.911 1.00 74.50 H new ATOM 0 HG3 GLN A 78 8.573 6.394 8.835 1.00 74.50 H new ATOM 0 HE21 GLN A 78 10.377 6.784 10.013 1.00 71.13 H new ATOM 0 HE22 GLN A 78 10.386 7.568 11.596 1.00 71.13 H new ATOM 1213 N LYS A 79 3.768 5.911 8.702 1.00 44.33 N ATOM 1214 CA LYS A 79 2.752 4.951 9.112 1.00 13.30 C ATOM 1215 C LYS A 79 2.351 4.051 7.948 1.00 44.33 C ATOM 1216 O LYS A 79 2.049 2.874 8.136 1.00 21.21 O ATOM 1217 CB LYS A 79 1.520 5.680 9.654 1.00 61.43 C ATOM 1218 CG LYS A 79 0.953 5.058 10.919 1.00 21.45 C ATOM 1219 CD LYS A 79 -0.154 5.913 11.512 1.00 31.52 C ATOM 1220 CE LYS A 79 -0.758 5.263 12.748 1.00 53.53 C ATOM 1221 NZ LYS A 79 -0.927 6.239 13.861 1.00 21.11 N ATOM 0 H LYS A 79 3.449 6.880 8.685 1.00 44.33 H new ATOM 0 HA LYS A 79 3.175 4.329 9.901 1.00 13.30 H new ATOM 0 HB2 LYS A 79 1.782 6.719 9.856 1.00 61.43 H new ATOM 0 HB3 LYS A 79 0.747 5.690 8.886 1.00 61.43 H new ATOM 0 HG2 LYS A 79 0.566 4.064 10.695 1.00 21.45 H new ATOM 0 HG3 LYS A 79 1.749 4.932 11.652 1.00 21.45 H new ATOM 0 HD2 LYS A 79 0.243 6.894 11.772 1.00 31.52 H new ATOM 0 HD3 LYS A 79 -0.932 6.072 10.766 1.00 31.52 H new ATOM 0 HE2 LYS A 79 -1.726 4.830 12.495 1.00 53.53 H new ATOM 0 HE3 LYS A 79 -0.118 4.444 13.077 1.00 53.53 H new ATOM 0 HZ1 LYS A 79 -1.341 5.758 14.685 1.00 21.11 H new ATOM 0 HZ2 LYS A 79 -0.000 6.634 14.120 1.00 21.11 H new ATOM 0 HZ3 LYS A 79 -1.558 7.008 13.556 1.00 21.11 H new ATOM 1235 N MET A 80 2.352 4.615 6.743 1.00 74.41 N ATOM 1236 CA MET A 80 1.990 3.862 5.548 1.00 23.54 C ATOM 1237 C MET A 80 3.012 2.762 5.269 1.00 52.44 C ATOM 1238 O MET A 80 2.684 1.575 5.300 1.00 21.40 O ATOM 1239 CB MET A 80 1.890 4.798 4.341 1.00 73.42 C ATOM 1240 CG MET A 80 0.590 5.584 4.290 1.00 24.34 C ATOM 1241 SD MET A 80 0.041 5.907 2.603 1.00 55.05 S ATOM 1242 CE MET A 80 1.191 7.188 2.112 1.00 72.22 C ATOM 0 H MET A 80 2.599 5.589 6.569 1.00 74.41 H new ATOM 0 HA MET A 80 1.019 3.398 5.721 1.00 23.54 H new ATOM 0 HB2 MET A 80 2.727 5.496 4.362 1.00 73.42 H new ATOM 0 HB3 MET A 80 1.987 4.212 3.427 1.00 73.42 H new ATOM 0 HG2 MET A 80 -0.185 5.032 4.821 1.00 24.34 H new ATOM 0 HG3 MET A 80 0.722 6.531 4.813 1.00 24.34 H new ATOM 0 HE1 MET A 80 0.642 8.019 1.669 1.00 72.22 H new ATOM 0 HE2 MET A 80 1.739 7.540 2.986 1.00 72.22 H new ATOM 0 HE3 MET A 80 1.893 6.786 1.382 1.00 72.22 H new ATOM 1252 N LYS A 81 4.248 3.163 4.997 1.00 44.31 N ATOM 1253 CA LYS A 81 5.317 2.213 4.714 1.00 40.10 C ATOM 1254 C LYS A 81 5.200 0.981 5.606 1.00 33.02 C ATOM 1255 O LYS A 81 5.131 -0.146 5.117 1.00 11.43 O ATOM 1256 CB LYS A 81 6.682 2.874 4.915 1.00 3.24 C ATOM 1257 CG LYS A 81 7.049 3.857 3.818 1.00 5.53 C ATOM 1258 CD LYS A 81 7.953 4.964 4.340 1.00 43.14 C ATOM 1259 CE LYS A 81 9.270 4.407 4.859 1.00 50.30 C ATOM 1260 NZ LYS A 81 9.873 3.430 3.911 1.00 51.10 N ATOM 0 H LYS A 81 4.535 4.141 4.966 1.00 44.31 H new ATOM 0 HA LYS A 81 5.223 1.898 3.675 1.00 40.10 H new ATOM 0 HB2 LYS A 81 6.687 3.393 5.873 1.00 3.24 H new ATOM 0 HB3 LYS A 81 7.447 2.099 4.968 1.00 3.24 H new ATOM 0 HG2 LYS A 81 7.550 3.328 3.007 1.00 5.53 H new ATOM 0 HG3 LYS A 81 6.142 4.293 3.401 1.00 5.53 H new ATOM 0 HD2 LYS A 81 8.149 5.682 3.544 1.00 43.14 H new ATOM 0 HD3 LYS A 81 7.445 5.504 5.139 1.00 43.14 H new ATOM 0 HE2 LYS A 81 9.969 5.226 5.029 1.00 50.30 H new ATOM 0 HE3 LYS A 81 9.105 3.924 5.822 1.00 50.30 H new ATOM 0 HZ1 LYS A 81 10.873 3.280 4.156 1.00 51.10 H new ATOM 0 HZ2 LYS A 81 9.362 2.526 3.972 1.00 51.10 H new ATOM 0 HZ3 LYS A 81 9.806 3.800 2.941 1.00 51.10 H new ATOM 1274 N GLU A 82 5.177 1.206 6.916 1.00 64.31 N ATOM 1275 CA GLU A 82 5.068 0.113 7.876 1.00 4.12 C ATOM 1276 C GLU A 82 3.871 -0.776 7.552 1.00 62.41 C ATOM 1277 O GLU A 82 3.994 -2.001 7.475 1.00 31.23 O ATOM 1278 CB GLU A 82 4.939 0.664 9.297 1.00 64.42 C ATOM 1279 CG GLU A 82 6.255 1.147 9.884 1.00 71.20 C ATOM 1280 CD GLU A 82 6.688 0.339 11.092 1.00 35.12 C ATOM 1281 OE1 GLU A 82 5.804 -0.098 11.859 1.00 32.34 O ATOM 1282 OE2 GLU A 82 7.907 0.143 11.270 1.00 24.34 O ATOM 0 H GLU A 82 5.232 2.134 7.337 1.00 64.31 H new ATOM 0 HA GLU A 82 5.975 -0.488 7.809 1.00 4.12 H new ATOM 0 HB2 GLU A 82 4.227 1.489 9.294 1.00 64.42 H new ATOM 0 HB3 GLU A 82 4.526 -0.111 9.942 1.00 64.42 H new ATOM 0 HG2 GLU A 82 7.030 1.094 9.120 1.00 71.20 H new ATOM 0 HG3 GLU A 82 6.159 2.195 10.168 1.00 71.20 H new ATOM 1290 N THR A 83 2.712 -0.155 7.365 1.00 13.21 N ATOM 1291 CA THR A 83 1.492 -0.888 7.053 1.00 62.31 C ATOM 1292 C THR A 83 1.601 -1.585 5.703 1.00 45.14 C ATOM 1293 O THR A 83 0.894 -2.558 5.436 1.00 41.30 O ATOM 1294 CB THR A 83 0.265 0.042 7.040 1.00 41.01 C ATOM 1295 OG1 THR A 83 0.002 0.526 8.361 1.00 32.42 O ATOM 1296 CG2 THR A 83 -0.961 -0.685 6.509 1.00 72.11 C ATOM 0 H THR A 83 2.592 0.856 7.424 1.00 13.21 H new ATOM 0 HA THR A 83 1.363 -1.635 7.836 1.00 62.31 H new ATOM 0 HB THR A 83 0.483 0.883 6.382 1.00 41.01 H new ATOM 0 HG1 THR A 83 -0.923 0.846 8.414 1.00 32.42 H new ATOM 0 HG21 THR A 83 -1.815 -0.007 6.510 1.00 72.11 H new ATOM 0 HG22 THR A 83 -0.769 -1.026 5.492 1.00 72.11 H new ATOM 0 HG23 THR A 83 -1.179 -1.543 7.145 1.00 72.11 H new ATOM 1304 N LEU A 84 2.492 -1.086 4.852 1.00 0.03 N ATOM 1305 CA LEU A 84 2.694 -1.662 3.528 1.00 41.43 C ATOM 1306 C LEU A 84 3.248 -3.079 3.630 1.00 30.33 C ATOM 1307 O LEU A 84 2.542 -4.052 3.369 1.00 42.44 O ATOM 1308 CB LEU A 84 3.646 -0.788 2.710 1.00 44.21 C ATOM 1309 CG LEU A 84 3.191 -0.449 1.290 1.00 11.45 C ATOM 1310 CD1 LEU A 84 4.319 0.214 0.512 1.00 53.43 C ATOM 1311 CD2 LEU A 84 2.709 -1.700 0.572 1.00 42.32 C ATOM 0 H LEU A 84 3.086 -0.283 5.057 1.00 0.03 H new ATOM 0 HA LEU A 84 1.728 -1.705 3.026 1.00 41.43 H new ATOM 0 HB2 LEU A 84 3.807 0.144 3.251 1.00 44.21 H new ATOM 0 HB3 LEU A 84 4.610 -1.293 2.651 1.00 44.21 H new ATOM 0 HG LEU A 84 2.359 0.253 1.353 1.00 11.45 H new ATOM 0 HD11 LEU A 84 3.977 0.448 -0.496 1.00 53.43 H new ATOM 0 HD12 LEU A 84 4.618 1.133 1.016 1.00 53.43 H new ATOM 0 HD13 LEU A 84 5.171 -0.464 0.458 1.00 53.43 H new ATOM 0 HD21 LEU A 84 2.389 -1.440 -0.437 1.00 42.32 H new ATOM 0 HD22 LEU A 84 3.521 -2.425 0.520 1.00 42.32 H new ATOM 0 HD23 LEU A 84 1.871 -2.133 1.118 1.00 42.32 H new ATOM 1323 N GLN A 85 4.516 -3.187 4.015 1.00 51.25 N ATOM 1324 CA GLN A 85 5.164 -4.486 4.153 1.00 63.43 C ATOM 1325 C GLN A 85 4.217 -5.502 4.783 1.00 22.51 C ATOM 1326 O GLN A 85 4.259 -6.688 4.457 1.00 23.01 O ATOM 1327 CB GLN A 85 6.432 -4.360 4.998 1.00 11.21 C ATOM 1328 CG GLN A 85 6.199 -3.708 6.352 1.00 42.14 C ATOM 1329 CD GLN A 85 7.488 -3.455 7.108 1.00 54.11 C ATOM 1330 OE1 GLN A 85 7.717 -4.024 8.175 1.00 52.13 O ATOM 1331 NE2 GLN A 85 8.338 -2.596 6.558 1.00 11.03 N ATOM 0 H GLN A 85 5.114 -2.391 4.237 1.00 51.25 H new ATOM 0 HA GLN A 85 5.434 -4.837 3.157 1.00 63.43 H new ATOM 0 HB2 GLN A 85 6.857 -5.352 5.150 1.00 11.21 H new ATOM 0 HB3 GLN A 85 7.170 -3.778 4.446 1.00 11.21 H new ATOM 0 HG2 GLN A 85 5.674 -2.763 6.210 1.00 42.14 H new ATOM 0 HG3 GLN A 85 5.550 -4.346 6.951 1.00 42.14 H new ATOM 0 HE21 GLN A 85 8.107 -2.147 5.672 1.00 11.03 H new ATOM 0 HE22 GLN A 85 9.222 -2.385 7.022 1.00 11.03 H new ATOM 1340 N ASN A 86 3.367 -5.029 5.687 1.00 52.42 N ATOM 1341 CA ASN A 86 2.410 -5.898 6.363 1.00 54.52 C ATOM 1342 C ASN A 86 1.229 -6.221 5.452 1.00 5.43 C ATOM 1343 O ASN A 86 0.702 -7.333 5.472 1.00 44.41 O ATOM 1344 CB ASN A 86 1.909 -5.236 7.649 1.00 32.32 C ATOM 1345 CG ASN A 86 2.637 -5.743 8.880 1.00 73.01 C ATOM 1346 OD1 ASN A 86 2.439 -6.880 9.308 1.00 41.43 O ATOM 1347 ND2 ASN A 86 3.485 -4.898 9.456 1.00 14.01 N ATOM 0 H ASN A 86 3.321 -4.050 5.969 1.00 52.42 H new ATOM 0 HA ASN A 86 2.918 -6.829 6.614 1.00 54.52 H new ATOM 0 HB2 ASN A 86 2.037 -4.156 7.573 1.00 32.32 H new ATOM 0 HB3 ASN A 86 0.841 -5.423 7.759 1.00 32.32 H new ATOM 0 HD21 ASN A 86 4.003 -5.183 10.287 1.00 14.01 H new ATOM 0 HD22 ASN A 86 3.618 -3.965 9.067 1.00 14.01 H new ATOM 1354 N VAL A 87 0.819 -5.239 4.654 1.00 55.41 N ATOM 1355 CA VAL A 87 -0.299 -5.419 3.735 1.00 34.51 C ATOM 1356 C VAL A 87 0.073 -6.362 2.597 1.00 74.54 C ATOM 1357 O VAL A 87 -0.627 -7.343 2.336 1.00 3.02 O ATOM 1358 CB VAL A 87 -0.759 -4.074 3.142 1.00 40.23 C ATOM 1359 CG1 VAL A 87 -1.314 -4.271 1.738 1.00 14.14 C ATOM 1360 CG2 VAL A 87 -1.793 -3.421 4.046 1.00 1.33 C ATOM 0 H VAL A 87 1.244 -4.312 4.626 1.00 55.41 H new ATOM 0 HA VAL A 87 -1.116 -5.853 4.311 1.00 34.51 H new ATOM 0 HB VAL A 87 0.104 -3.411 3.076 1.00 40.23 H new ATOM 0 HG11 VAL A 87 -1.634 -3.310 1.335 1.00 14.14 H new ATOM 0 HG12 VAL A 87 -0.540 -4.694 1.097 1.00 14.14 H new ATOM 0 HG13 VAL A 87 -2.166 -4.950 1.775 1.00 14.14 H new ATOM 0 HG21 VAL A 87 -2.108 -2.472 3.613 1.00 1.33 H new ATOM 0 HG22 VAL A 87 -2.657 -4.079 4.145 1.00 1.33 H new ATOM 0 HG23 VAL A 87 -1.357 -3.244 5.029 1.00 1.33 H new ATOM 1370 N ARG A 88 1.177 -6.062 1.922 1.00 71.23 N ATOM 1371 CA ARG A 88 1.642 -6.882 0.811 1.00 62.42 C ATOM 1372 C ARG A 88 1.709 -8.353 1.213 1.00 44.15 C ATOM 1373 O ARG A 88 1.691 -9.244 0.361 1.00 1.15 O ATOM 1374 CB ARG A 88 3.018 -6.409 0.338 1.00 52.14 C ATOM 1375 CG ARG A 88 2.974 -5.124 -0.471 1.00 41.41 C ATOM 1376 CD ARG A 88 4.327 -4.430 -0.490 1.00 21.01 C ATOM 1377 NE ARG A 88 5.400 -5.337 -0.890 1.00 5.14 N ATOM 1378 CZ ARG A 88 6.678 -5.142 -0.584 1.00 71.04 C ATOM 1379 NH1 ARG A 88 7.040 -4.081 0.123 1.00 31.31 N ATOM 1380 NH2 ARG A 88 7.598 -6.012 -0.985 1.00 52.12 N ATOM 0 H ARG A 88 1.767 -5.255 2.126 1.00 71.23 H new ATOM 0 HA ARG A 88 0.930 -6.777 -0.007 1.00 62.42 H new ATOM 0 HB2 ARG A 88 3.660 -6.260 1.206 1.00 52.14 H new ATOM 0 HB3 ARG A 88 3.475 -7.193 -0.266 1.00 52.14 H new ATOM 0 HG2 ARG A 88 2.664 -5.346 -1.492 1.00 41.41 H new ATOM 0 HG3 ARG A 88 2.226 -4.453 -0.049 1.00 41.41 H new ATOM 0 HD2 ARG A 88 4.292 -3.585 -1.177 1.00 21.01 H new ATOM 0 HD3 ARG A 88 4.542 -4.027 0.500 1.00 21.01 H new ATOM 0 HE ARG A 88 5.155 -6.165 -1.433 1.00 5.14 H new ATOM 0 HH11 ARG A 88 6.336 -3.411 0.434 1.00 31.31 H new ATOM 0 HH12 ARG A 88 8.022 -3.934 0.356 1.00 31.31 H new ATOM 0 HH21 ARG A 88 7.323 -6.830 -1.528 1.00 52.12 H new ATOM 0 HH22 ARG A 88 8.579 -5.862 -0.750 1.00 52.12 H new ATOM 1394 N THR A 89 1.786 -8.603 2.516 1.00 64.11 N ATOM 1395 CA THR A 89 1.859 -9.965 3.031 1.00 24.43 C ATOM 1396 C THR A 89 0.474 -10.594 3.114 1.00 33.12 C ATOM 1397 O THR A 89 0.290 -11.762 2.768 1.00 4.24 O ATOM 1398 CB THR A 89 2.513 -10.004 4.425 1.00 1.23 C ATOM 1399 OG1 THR A 89 3.939 -9.976 4.298 1.00 60.42 O ATOM 1400 CG2 THR A 89 2.092 -11.253 5.185 1.00 14.43 C ATOM 0 H THR A 89 1.799 -7.879 3.235 1.00 64.11 H new ATOM 0 HA THR A 89 2.473 -10.535 2.334 1.00 24.43 H new ATOM 0 HB THR A 89 2.181 -9.128 4.983 1.00 1.23 H new ATOM 0 HG1 THR A 89 4.253 -9.048 4.337 1.00 60.42 H new ATOM 0 HG21 THR A 89 2.566 -11.259 6.166 1.00 14.43 H new ATOM 0 HG22 THR A 89 1.009 -11.258 5.305 1.00 14.43 H new ATOM 0 HG23 THR A 89 2.399 -12.138 4.628 1.00 14.43 H new ATOM 1408 N ARG A 90 -0.499 -9.814 3.575 1.00 34.53 N ATOM 1409 CA ARG A 90 -1.869 -10.297 3.704 1.00 75.53 C ATOM 1410 C ARG A 90 -2.436 -10.694 2.345 1.00 22.11 C ATOM 1411 O ARG A 90 -2.927 -11.809 2.166 1.00 35.21 O ATOM 1412 CB ARG A 90 -2.752 -9.225 4.344 1.00 43.31 C ATOM 1413 CG ARG A 90 -2.286 -8.796 5.725 1.00 34.12 C ATOM 1414 CD ARG A 90 -1.713 -9.968 6.509 1.00 44.34 C ATOM 1415 NE ARG A 90 -2.709 -11.009 6.741 1.00 71.21 N ATOM 1416 CZ ARG A 90 -2.410 -12.226 7.186 1.00 44.53 C ATOM 1417 NH1 ARG A 90 -1.151 -12.550 7.444 1.00 21.33 N ATOM 1418 NH2 ARG A 90 -3.373 -13.121 7.372 1.00 12.52 N ATOM 0 H ARG A 90 -0.364 -8.846 3.865 1.00 34.53 H new ATOM 0 HA ARG A 90 -1.858 -11.179 4.345 1.00 75.53 H new ATOM 0 HB2 ARG A 90 -2.779 -8.352 3.692 1.00 43.31 H new ATOM 0 HB3 ARG A 90 -3.772 -9.602 4.415 1.00 43.31 H new ATOM 0 HG2 ARG A 90 -1.530 -8.017 5.629 1.00 34.12 H new ATOM 0 HG3 ARG A 90 -3.122 -8.363 6.274 1.00 34.12 H new ATOM 0 HD2 ARG A 90 -0.868 -10.390 5.965 1.00 44.34 H new ATOM 0 HD3 ARG A 90 -1.331 -9.612 7.466 1.00 44.34 H new ATOM 0 HE ARG A 90 -3.687 -10.791 6.552 1.00 71.21 H new ATOM 0 HH11 ARG A 90 -0.409 -11.865 7.301 1.00 21.33 H new ATOM 0 HH12 ARG A 90 -0.924 -13.484 7.785 1.00 21.33 H new ATOM 0 HH21 ARG A 90 -4.343 -12.875 7.174 1.00 12.52 H new ATOM 0 HH22 ARG A 90 -3.143 -14.054 7.713 1.00 12.52 H new ATOM 1432 N LEU A 91 -2.365 -9.775 1.389 1.00 65.21 N ATOM 1433 CA LEU A 91 -2.871 -10.027 0.044 1.00 40.22 C ATOM 1434 C LEU A 91 -2.214 -11.263 -0.563 1.00 13.14 C ATOM 1435 O LEU A 91 -2.742 -11.864 -1.496 1.00 45.30 O ATOM 1436 CB LEU A 91 -2.625 -8.812 -0.852 1.00 21.32 C ATOM 1437 CG LEU A 91 -3.259 -8.864 -2.243 1.00 35.12 C ATOM 1438 CD1 LEU A 91 -4.773 -8.771 -2.142 1.00 55.34 C ATOM 1439 CD2 LEU A 91 -2.712 -7.749 -3.120 1.00 23.41 C ATOM 0 H LEU A 91 -1.962 -8.847 1.520 1.00 65.21 H new ATOM 0 HA LEU A 91 -3.944 -10.206 0.115 1.00 40.22 H new ATOM 0 HB2 LEU A 91 -2.997 -7.926 -0.338 1.00 21.32 H new ATOM 0 HB3 LEU A 91 -1.549 -8.684 -0.970 1.00 21.32 H new ATOM 0 HG LEU A 91 -3.004 -9.819 -2.703 1.00 35.12 H new ATOM 0 HD11 LEU A 91 -5.207 -8.810 -3.141 1.00 55.34 H new ATOM 0 HD12 LEU A 91 -5.150 -9.605 -1.550 1.00 55.34 H new ATOM 0 HD13 LEU A 91 -5.049 -7.832 -1.663 1.00 55.34 H new ATOM 0 HD21 LEU A 91 -3.174 -7.801 -4.106 1.00 23.41 H new ATOM 0 HD22 LEU A 91 -2.937 -6.784 -2.665 1.00 23.41 H new ATOM 0 HD23 LEU A 91 -1.632 -7.861 -3.219 1.00 23.41 H new ATOM 1451 N GLU A 92 -1.058 -11.636 -0.023 1.00 24.53 N ATOM 1452 CA GLU A 92 -0.328 -12.802 -0.511 1.00 14.24 C ATOM 1453 C GLU A 92 -0.958 -14.093 0.005 1.00 13.21 C ATOM 1454 O GLU A 92 -1.371 -14.950 -0.778 1.00 11.24 O ATOM 1455 CB GLU A 92 1.139 -12.730 -0.080 1.00 13.11 C ATOM 1456 CG GLU A 92 1.605 -13.949 0.698 1.00 73.12 C ATOM 1457 CD GLU A 92 3.114 -14.013 0.833 1.00 43.35 C ATOM 1458 OE1 GLU A 92 3.807 -13.890 -0.200 1.00 43.50 O ATOM 1459 OE2 GLU A 92 3.602 -14.186 1.967 1.00 33.32 O ATOM 0 H GLU A 92 -0.607 -11.149 0.751 1.00 24.53 H new ATOM 0 HA GLU A 92 -0.380 -12.802 -1.600 1.00 14.24 H new ATOM 0 HB2 GLU A 92 1.764 -12.614 -0.966 1.00 13.11 H new ATOM 0 HB3 GLU A 92 1.286 -11.840 0.533 1.00 13.11 H new ATOM 0 HG2 GLU A 92 1.155 -13.935 1.691 1.00 73.12 H new ATOM 0 HG3 GLU A 92 1.250 -14.851 0.200 1.00 73.12 H new ATOM 1467 N ILE A 93 -1.028 -14.223 1.326 1.00 70.15 N ATOM 1468 CA ILE A 93 -1.608 -15.407 1.945 1.00 72.44 C ATOM 1469 C ILE A 93 -3.080 -15.560 1.574 1.00 20.14 C ATOM 1470 O ILE A 93 -3.565 -16.670 1.353 1.00 5.23 O ATOM 1471 CB ILE A 93 -1.479 -15.362 3.480 1.00 61.14 C ATOM 1472 CG1 ILE A 93 -0.008 -15.424 3.891 1.00 34.52 C ATOM 1473 CG2 ILE A 93 -2.262 -16.503 4.111 1.00 33.31 C ATOM 1474 CD1 ILE A 93 0.492 -14.155 4.547 1.00 41.22 C ATOM 0 H ILE A 93 -0.690 -13.523 1.987 1.00 70.15 H new ATOM 0 HA ILE A 93 -1.050 -16.264 1.566 1.00 72.44 H new ATOM 0 HB ILE A 93 -1.896 -14.421 3.838 1.00 61.14 H new ATOM 0 HG12 ILE A 93 0.134 -16.258 4.578 1.00 34.52 H new ATOM 0 HG13 ILE A 93 0.599 -15.631 3.009 1.00 34.52 H new ATOM 0 HG21 ILE A 93 -2.161 -16.458 5.195 1.00 33.31 H new ATOM 0 HG22 ILE A 93 -3.314 -16.415 3.841 1.00 33.31 H new ATOM 0 HG23 ILE A 93 -1.873 -17.455 3.750 1.00 33.31 H new ATOM 0 HD11 ILE A 93 1.543 -14.272 4.812 1.00 41.22 H new ATOM 0 HD12 ILE A 93 0.383 -13.320 3.855 1.00 41.22 H new ATOM 0 HD13 ILE A 93 -0.089 -13.958 5.448 1.00 41.22 H new ATOM 1486 N LEU A 94 -3.785 -14.435 1.506 1.00 44.35 N ATOM 1487 CA LEU A 94 -5.202 -14.441 1.159 1.00 61.21 C ATOM 1488 C LEU A 94 -5.421 -15.046 -0.224 1.00 54.22 C ATOM 1489 O LEU A 94 -6.201 -15.985 -0.384 1.00 71.02 O ATOM 1490 CB LEU A 94 -5.763 -13.019 1.200 1.00 33.32 C ATOM 1491 CG LEU A 94 -7.039 -12.824 2.020 1.00 54.45 C ATOM 1492 CD1 LEU A 94 -7.126 -11.399 2.544 1.00 44.01 C ATOM 1493 CD2 LEU A 94 -8.266 -13.164 1.184 1.00 11.44 C ATOM 0 H LEU A 94 -3.399 -13.508 1.686 1.00 44.35 H new ATOM 0 HA LEU A 94 -5.728 -15.054 1.891 1.00 61.21 H new ATOM 0 HB2 LEU A 94 -4.994 -12.358 1.599 1.00 33.32 H new ATOM 0 HB3 LEU A 94 -5.960 -12.698 0.177 1.00 33.32 H new ATOM 0 HG LEU A 94 -7.006 -13.500 2.874 1.00 54.45 H new ATOM 0 HD11 LEU A 94 -8.041 -11.280 3.125 1.00 44.01 H new ATOM 0 HD12 LEU A 94 -6.264 -11.191 3.178 1.00 44.01 H new ATOM 0 HD13 LEU A 94 -7.136 -10.703 1.705 1.00 44.01 H new ATOM 0 HD21 LEU A 94 -9.165 -13.020 1.783 1.00 11.44 H new ATOM 0 HD22 LEU A 94 -8.303 -12.513 0.311 1.00 11.44 H new ATOM 0 HD23 LEU A 94 -8.209 -14.203 0.860 1.00 11.44 H new