USER MOD reduce.3.24.130724 H: found=0, std=0, add=450, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 451 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 11 LYS NZ :NH3+ 150:sc=-0.00201 (180deg=-0.91) USER MOD Set 1.2: A 29 ASN : amide:sc= -0.859 K(o=-0.86,f=-5!) USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=-0.062) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 GLN : amide:sc= 0.127 X(o=0.13,f=-0.17) USER MOD Single : A 38 LYS NZ :NH3+ -155:sc= -0.0499 (180deg=-0.641) USER MOD Single : A 41 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 42 CYS SG : rot -103:sc= 0.0274 USER MOD Single : A 48 ASN :FLIP amide:sc= -0.44 F(o=-3.6!,f=-0.44) USER MOD Single : A 57 LYS NZ :NH3+ -127:sc= -0.012 (180deg=-1.01) USER MOD ----------------------------------------------------------------- ATOM 66 N ARG A 8 1.768 -5.339 3.438 1.00 0.00 N ATOM 67 CA ARG A 8 0.543 -4.944 2.753 1.00 0.00 C ATOM 68 C ARG A 8 0.857 -4.110 1.516 1.00 0.00 C ATOM 69 O ARG A 8 1.998 -3.697 1.306 1.00 0.00 O ATOM 70 CB ARG A 8 -0.363 -4.153 3.700 1.00 0.00 C ATOM 71 CG ARG A 8 -1.275 -5.028 4.544 1.00 0.00 C ATOM 72 CD ARG A 8 -1.873 -4.250 5.706 1.00 0.00 C ATOM 73 NE ARG A 8 -0.943 -4.136 6.826 1.00 0.00 N ATOM 74 CZ ARG A 8 -0.679 -5.129 7.667 1.00 0.00 C ATOM 75 NH1 ARG A 8 -1.275 -6.304 7.517 1.00 0.00 N ATOM 76 NH2 ARG A 8 0.180 -4.947 8.661 1.00 0.00 N ATOM 0 HA ARG A 8 0.024 -5.849 2.437 1.00 0.00 H new ATOM 0 HB2 ARG A 8 0.257 -3.547 4.360 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -0.973 -3.465 3.115 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -2.076 -5.428 3.922 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -0.713 -5.880 4.926 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -2.156 -3.253 5.367 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -2.785 -4.744 6.041 1.00 0.00 H new ATOM 0 HE ARG A 8 -0.470 -3.244 6.970 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -1.937 -6.446 6.755 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -1.071 -7.066 8.164 1.00 0.00 H new ATOM 0 HH21 ARG A 8 0.638 -4.044 8.780 1.00 0.00 H new ATOM 0 HH22 ARG A 8 0.382 -5.710 9.307 1.00 0.00 H new ATOM 90 N ARG A 9 -0.164 -3.865 0.699 1.00 0.00 N ATOM 91 CA ARG A 9 0.004 -3.081 -0.518 1.00 0.00 C ATOM 92 C ARG A 9 -1.287 -2.352 -0.878 1.00 0.00 C ATOM 93 O ARG A 9 -2.359 -2.954 -0.922 1.00 0.00 O ATOM 94 CB ARG A 9 0.433 -3.984 -1.677 1.00 0.00 C ATOM 95 CG ARG A 9 1.735 -4.726 -1.422 1.00 0.00 C ATOM 96 CD ARG A 9 2.205 -5.467 -2.663 1.00 0.00 C ATOM 97 NE ARG A 9 3.120 -6.557 -2.335 1.00 0.00 N ATOM 98 CZ ARG A 9 3.440 -7.528 -3.185 1.00 0.00 C ATOM 99 NH1 ARG A 9 2.924 -7.543 -4.405 1.00 0.00 N ATOM 100 NH2 ARG A 9 4.279 -8.486 -2.812 1.00 0.00 N ATOM 0 H ARG A 9 -1.115 -4.198 0.859 1.00 0.00 H new ATOM 0 HA ARG A 9 0.782 -2.339 -0.337 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.357 -4.710 -1.872 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.540 -3.379 -2.577 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.502 -4.019 -1.106 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.598 -5.434 -0.604 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.342 -5.866 -3.196 1.00 0.00 H new ATOM 0 HD3 ARG A 9 2.700 -4.768 -3.337 1.00 0.00 H new ATOM 0 HE ARG A 9 3.536 -6.574 -1.404 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.279 -6.808 -4.695 1.00 0.00 H new ATOM 0 HH12 ARG A 9 3.172 -8.290 -5.054 1.00 0.00 H new ATOM 0 HH21 ARG A 9 4.678 -8.477 -1.873 1.00 0.00 H new ATOM 0 HH22 ARG A 9 4.525 -9.231 -3.464 1.00 0.00 H new ATOM 114 N ALA A 10 -1.175 -1.052 -1.134 1.00 0.00 N ATOM 115 CA ALA A 10 -2.333 -0.242 -1.491 1.00 0.00 C ATOM 116 C ALA A 10 -2.263 0.206 -2.946 1.00 0.00 C ATOM 117 O ALA A 10 -1.189 0.224 -3.549 1.00 0.00 O ATOM 118 CB ALA A 10 -2.437 0.964 -0.570 1.00 0.00 C ATOM 0 H ALA A 10 -0.295 -0.538 -1.101 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.226 -0.856 -1.370 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.306 1.560 -0.848 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.543 0.626 0.461 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -1.536 1.571 -0.662 1.00 0.00 H new ATOM 124 N LYS A 11 -3.412 0.566 -3.506 1.00 0.00 N ATOM 125 CA LYS A 11 -3.482 1.015 -4.892 1.00 0.00 C ATOM 126 C LYS A 11 -3.839 2.496 -4.967 1.00 0.00 C ATOM 127 O LYS A 11 -4.804 2.943 -4.346 1.00 0.00 O ATOM 128 CB LYS A 11 -4.512 0.191 -5.666 1.00 0.00 C ATOM 129 CG LYS A 11 -4.409 0.348 -7.173 1.00 0.00 C ATOM 130 CD LYS A 11 -5.722 0.011 -7.860 1.00 0.00 C ATOM 131 CE LYS A 11 -6.659 1.209 -7.891 1.00 0.00 C ATOM 132 NZ LYS A 11 -6.320 2.149 -8.995 1.00 0.00 N ATOM 0 H LYS A 11 -4.309 0.556 -3.021 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.500 0.873 -5.343 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.390 -0.861 -5.410 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.512 0.483 -5.346 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.123 1.372 -7.414 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.621 -0.301 -7.554 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.525 -0.325 -8.878 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.204 -0.816 -7.339 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.686 0.864 -8.010 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.608 1.735 -6.938 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -7.183 2.630 -9.319 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.638 2.855 -8.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -5.902 1.619 -9.786 1.00 0.00 H new ATOM 146 N ALA A 12 -3.057 3.252 -5.731 1.00 0.00 N ATOM 147 CA ALA A 12 -3.295 4.681 -5.890 1.00 0.00 C ATOM 148 C ALA A 12 -4.501 4.942 -6.783 1.00 0.00 C ATOM 149 O ALA A 12 -4.489 4.617 -7.971 1.00 0.00 O ATOM 150 CB ALA A 12 -2.058 5.362 -6.458 1.00 0.00 C ATOM 0 H ALA A 12 -2.253 2.898 -6.250 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.508 5.099 -4.906 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -2.250 6.429 -6.572 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.218 5.215 -5.780 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.819 4.931 -7.430 1.00 0.00 H new ATOM 156 N LEU A 13 -5.544 5.528 -6.206 1.00 0.00 N ATOM 157 CA LEU A 13 -6.762 5.833 -6.950 1.00 0.00 C ATOM 158 C LEU A 13 -6.552 7.030 -7.871 1.00 0.00 C ATOM 159 O LEU A 13 -7.308 7.236 -8.821 1.00 0.00 O ATOM 160 CB LEU A 13 -7.916 6.110 -5.987 1.00 0.00 C ATOM 161 CG LEU A 13 -8.088 5.115 -4.840 1.00 0.00 C ATOM 162 CD1 LEU A 13 -8.904 5.731 -3.714 1.00 0.00 C ATOM 163 CD2 LEU A 13 -8.747 3.835 -5.339 1.00 0.00 C ATOM 0 H LEU A 13 -5.571 5.802 -5.224 1.00 0.00 H new ATOM 0 HA LEU A 13 -7.010 4.967 -7.563 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -7.777 7.104 -5.561 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -8.843 6.136 -6.560 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.101 4.866 -4.451 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -9.015 5.007 -2.907 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -8.394 6.618 -3.338 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -9.889 6.010 -4.089 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -8.862 3.138 -4.509 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -9.727 4.069 -5.755 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -8.124 3.382 -6.110 1.00 0.00 H new ATOM 175 N LEU A 14 -5.519 7.815 -7.585 1.00 0.00 N ATOM 176 CA LEU A 14 -5.208 8.992 -8.388 1.00 0.00 C ATOM 177 C LEU A 14 -3.720 9.324 -8.318 1.00 0.00 C ATOM 178 O LEU A 14 -2.945 8.604 -7.686 1.00 0.00 O ATOM 179 CB LEU A 14 -6.033 10.191 -7.916 1.00 0.00 C ATOM 180 CG LEU A 14 -5.663 10.759 -6.544 1.00 0.00 C ATOM 181 CD1 LEU A 14 -5.993 12.242 -6.476 1.00 0.00 C ATOM 182 CD2 LEU A 14 -6.383 9.999 -5.440 1.00 0.00 C ATOM 0 H LEU A 14 -4.883 7.658 -6.803 1.00 0.00 H new ATOM 0 HA LEU A 14 -5.463 8.770 -9.424 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.937 10.987 -8.655 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -7.083 9.899 -7.896 1.00 0.00 H new ATOM 0 HG LEU A 14 -4.589 10.639 -6.399 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -5.724 12.630 -5.494 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -5.432 12.775 -7.243 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -7.061 12.385 -6.642 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -6.108 10.417 -4.472 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -7.460 10.087 -5.580 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -6.097 8.948 -5.476 1.00 0.00 H new ATOM 194 N ASP A 15 -3.332 10.416 -8.964 1.00 0.00 N ATOM 195 CA ASP A 15 -1.937 10.845 -8.971 1.00 0.00 C ATOM 196 C ASP A 15 -1.640 11.741 -7.772 1.00 0.00 C ATOM 197 O ASP A 15 -2.444 12.599 -7.410 1.00 0.00 O ATOM 198 CB ASP A 15 -1.615 11.585 -10.269 1.00 0.00 C ATOM 199 CG ASP A 15 -0.518 12.616 -10.092 1.00 0.00 C ATOM 200 OD1 ASP A 15 0.669 12.245 -10.209 1.00 0.00 O ATOM 201 OD2 ASP A 15 -0.846 13.793 -9.834 1.00 0.00 O ATOM 0 H ASP A 15 -3.962 11.021 -9.490 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.308 9.957 -8.904 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -1.313 10.864 -11.029 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -2.516 12.077 -10.636 1.00 0.00 H new ATOM 206 N PHE A 16 -0.476 11.536 -7.161 1.00 0.00 N ATOM 207 CA PHE A 16 -0.072 12.324 -6.004 1.00 0.00 C ATOM 208 C PHE A 16 1.370 12.799 -6.145 1.00 0.00 C ATOM 209 O PHE A 16 2.296 11.992 -6.226 1.00 0.00 O ATOM 210 CB PHE A 16 -0.227 11.502 -4.722 1.00 0.00 C ATOM 211 CG PHE A 16 0.164 12.250 -3.479 1.00 0.00 C ATOM 212 CD1 PHE A 16 -0.529 13.386 -3.093 1.00 0.00 C ATOM 213 CD2 PHE A 16 1.223 11.818 -2.698 1.00 0.00 C ATOM 214 CE1 PHE A 16 -0.173 14.078 -1.950 1.00 0.00 C ATOM 215 CE2 PHE A 16 1.582 12.504 -1.554 1.00 0.00 C ATOM 216 CZ PHE A 16 0.884 13.637 -1.179 1.00 0.00 C ATOM 0 H PHE A 16 0.202 10.831 -7.449 1.00 0.00 H new ATOM 0 HA PHE A 16 -0.720 13.199 -5.948 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -1.264 11.178 -4.631 1.00 0.00 H new ATOM 0 HB3 PHE A 16 0.382 10.602 -4.801 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -1.357 13.735 -3.692 1.00 0.00 H new ATOM 0 HD2 PHE A 16 1.774 10.935 -2.987 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -0.721 14.962 -1.661 1.00 0.00 H new ATOM 0 HE2 PHE A 16 2.408 12.155 -0.952 1.00 0.00 H new ATOM 0 HZ PHE A 16 1.165 14.175 -0.286 1.00 0.00 H new ATOM 226 N GLU A 17 1.554 14.116 -6.177 1.00 0.00 N ATOM 227 CA GLU A 17 2.884 14.698 -6.310 1.00 0.00 C ATOM 228 C GLU A 17 3.400 15.191 -4.961 1.00 0.00 C ATOM 229 O GLU A 17 3.204 16.349 -4.594 1.00 0.00 O ATOM 230 CB GLU A 17 2.859 15.854 -7.313 1.00 0.00 C ATOM 231 CG GLU A 17 1.949 16.998 -6.899 1.00 0.00 C ATOM 232 CD GLU A 17 1.469 17.819 -8.081 1.00 0.00 C ATOM 233 OE1 GLU A 17 2.310 18.186 -8.929 1.00 0.00 O ATOM 234 OE2 GLU A 17 0.252 18.092 -8.159 1.00 0.00 O ATOM 0 H GLU A 17 0.799 14.799 -6.113 1.00 0.00 H new ATOM 0 HA GLU A 17 3.558 13.923 -6.675 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.872 16.235 -7.441 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.535 15.476 -8.283 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.087 16.597 -6.366 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.481 17.647 -6.203 1.00 0.00 H new ATOM 241 N ARG A 18 4.061 14.302 -4.226 1.00 0.00 N ATOM 242 CA ARG A 18 4.604 14.644 -2.918 1.00 0.00 C ATOM 243 C ARG A 18 5.144 16.071 -2.910 1.00 0.00 C ATOM 244 O ARG A 18 5.947 16.447 -3.764 1.00 0.00 O ATOM 245 CB ARG A 18 5.715 13.666 -2.532 1.00 0.00 C ATOM 246 CG ARG A 18 7.055 13.979 -3.179 1.00 0.00 C ATOM 247 CD ARG A 18 7.877 12.719 -3.394 1.00 0.00 C ATOM 248 NE ARG A 18 9.177 13.010 -3.993 1.00 0.00 N ATOM 249 CZ ARG A 18 9.341 13.345 -5.267 1.00 0.00 C ATOM 250 NH1 ARG A 18 8.291 13.432 -6.074 1.00 0.00 N ATOM 251 NH2 ARG A 18 10.555 13.594 -5.739 1.00 0.00 N ATOM 0 H ARG A 18 4.233 13.339 -4.515 1.00 0.00 H new ATOM 0 HA ARG A 18 3.797 14.574 -2.188 1.00 0.00 H new ATOM 0 HB2 ARG A 18 5.834 13.674 -1.449 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.413 12.657 -2.812 1.00 0.00 H new ATOM 0 HG2 ARG A 18 6.891 14.476 -4.135 1.00 0.00 H new ATOM 0 HG3 ARG A 18 7.611 14.674 -2.550 1.00 0.00 H new ATOM 0 HD2 ARG A 18 8.023 12.214 -2.439 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.327 12.032 -4.037 1.00 0.00 H new ATOM 0 HE ARG A 18 10.005 12.953 -3.400 1.00 0.00 H new ATOM 0 HH11 ARG A 18 7.355 13.241 -5.716 1.00 0.00 H new ATOM 0 HH12 ARG A 18 8.420 13.690 -7.052 1.00 0.00 H new ATOM 0 HH21 ARG A 18 11.365 13.528 -5.123 1.00 0.00 H new ATOM 0 HH22 ARG A 18 10.679 13.851 -6.718 1.00 0.00 H new ATOM 265 N HIS A 19 4.695 16.862 -1.940 1.00 0.00 N ATOM 266 CA HIS A 19 5.132 18.249 -1.821 1.00 0.00 C ATOM 267 C HIS A 19 6.423 18.344 -1.014 1.00 0.00 C ATOM 268 O HIS A 19 7.322 19.115 -1.350 1.00 0.00 O ATOM 269 CB HIS A 19 4.041 19.094 -1.163 1.00 0.00 C ATOM 270 CG HIS A 19 2.868 19.359 -2.054 1.00 0.00 C ATOM 271 ND1 HIS A 19 2.978 19.992 -3.275 1.00 0.00 N ATOM 272 CD2 HIS A 19 1.555 19.071 -1.898 1.00 0.00 C ATOM 273 CE1 HIS A 19 1.782 20.084 -3.828 1.00 0.00 C ATOM 274 NE2 HIS A 19 0.901 19.531 -3.014 1.00 0.00 N ATOM 0 H HIS A 19 4.029 16.567 -1.226 1.00 0.00 H new ATOM 0 HA HIS A 19 5.322 18.632 -2.823 1.00 0.00 H new ATOM 0 HB2 HIS A 19 3.695 18.588 -0.262 1.00 0.00 H new ATOM 0 HB3 HIS A 19 4.470 20.045 -0.849 1.00 0.00 H new ATOM 0 HD2 HIS A 19 1.105 18.572 -1.052 1.00 0.00 H new ATOM 0 HE1 HIS A 19 1.562 20.535 -4.784 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -0.102 19.458 -3.186 1.00 0.00 H new ATOM 283 N ASP A 20 6.509 17.555 0.051 1.00 0.00 N ATOM 284 CA ASP A 20 7.690 17.549 0.906 1.00 0.00 C ATOM 285 C ASP A 20 8.611 16.386 0.552 1.00 0.00 C ATOM 286 O ASP A 20 8.238 15.495 -0.210 1.00 0.00 O ATOM 287 CB ASP A 20 7.280 17.464 2.377 1.00 0.00 C ATOM 288 CG ASP A 20 8.310 18.084 3.301 1.00 0.00 C ATOM 289 OD1 ASP A 20 9.079 18.951 2.837 1.00 0.00 O ATOM 290 OD2 ASP A 20 8.347 17.703 4.490 1.00 0.00 O ATOM 0 H ASP A 20 5.774 16.911 0.343 1.00 0.00 H new ATOM 0 HA ASP A 20 8.232 18.480 0.742 1.00 0.00 H new ATOM 0 HB2 ASP A 20 6.323 17.967 2.514 1.00 0.00 H new ATOM 0 HB3 ASP A 20 7.133 16.419 2.651 1.00 0.00 H new ATOM 295 N ASP A 21 9.817 16.402 1.111 1.00 0.00 N ATOM 296 CA ASP A 21 10.791 15.348 0.854 1.00 0.00 C ATOM 297 C ASP A 21 10.355 14.035 1.497 1.00 0.00 C ATOM 298 O ASP A 21 10.544 12.960 0.928 1.00 0.00 O ATOM 299 CB ASP A 21 12.167 15.756 1.385 1.00 0.00 C ATOM 300 CG ASP A 21 13.228 14.710 1.110 1.00 0.00 C ATOM 301 OD1 ASP A 21 12.903 13.506 1.173 1.00 0.00 O ATOM 302 OD2 ASP A 21 14.384 15.094 0.834 1.00 0.00 O ATOM 0 H ASP A 21 10.143 17.133 1.744 1.00 0.00 H new ATOM 0 HA ASP A 21 10.853 15.201 -0.224 1.00 0.00 H new ATOM 0 HB2 ASP A 21 12.464 16.700 0.928 1.00 0.00 H new ATOM 0 HB3 ASP A 21 12.102 15.929 2.459 1.00 0.00 H new ATOM 307 N ASP A 22 9.771 14.130 2.686 1.00 0.00 N ATOM 308 CA ASP A 22 9.308 12.951 3.408 1.00 0.00 C ATOM 309 C ASP A 22 8.074 12.353 2.736 1.00 0.00 C ATOM 310 O ASP A 22 7.912 11.134 2.689 1.00 0.00 O ATOM 311 CB ASP A 22 8.989 13.307 4.861 1.00 0.00 C ATOM 312 CG ASP A 22 8.285 14.644 4.988 1.00 0.00 C ATOM 313 OD1 ASP A 22 7.304 14.871 4.249 1.00 0.00 O ATOM 314 OD2 ASP A 22 8.714 15.462 5.827 1.00 0.00 O ATOM 0 H ASP A 22 9.607 15.012 3.171 1.00 0.00 H new ATOM 0 HA ASP A 22 10.106 12.209 3.391 1.00 0.00 H new ATOM 0 HB2 ASP A 22 8.363 12.527 5.294 1.00 0.00 H new ATOM 0 HB3 ASP A 22 9.914 13.330 5.438 1.00 0.00 H new ATOM 319 N GLU A 23 7.211 13.220 2.218 1.00 0.00 N ATOM 320 CA GLU A 23 5.992 12.777 1.550 1.00 0.00 C ATOM 321 C GLU A 23 6.316 11.825 0.403 1.00 0.00 C ATOM 322 O GLU A 23 7.279 12.031 -0.337 1.00 0.00 O ATOM 323 CB GLU A 23 5.206 13.979 1.023 1.00 0.00 C ATOM 324 CG GLU A 23 4.295 14.613 2.062 1.00 0.00 C ATOM 325 CD GLU A 23 3.755 15.959 1.620 1.00 0.00 C ATOM 326 OE1 GLU A 23 2.932 15.987 0.681 1.00 0.00 O ATOM 327 OE2 GLU A 23 4.154 16.983 2.211 1.00 0.00 O ATOM 0 H GLU A 23 7.332 14.232 2.248 1.00 0.00 H new ATOM 0 HA GLU A 23 5.381 12.245 2.280 1.00 0.00 H new ATOM 0 HB2 GLU A 23 5.907 14.730 0.660 1.00 0.00 H new ATOM 0 HB3 GLU A 23 4.606 13.664 0.169 1.00 0.00 H new ATOM 0 HG2 GLU A 23 3.462 13.941 2.268 1.00 0.00 H new ATOM 0 HG3 GLU A 23 4.844 14.735 2.996 1.00 0.00 H new ATOM 334 N LEU A 24 5.507 10.782 0.261 1.00 0.00 N ATOM 335 CA LEU A 24 5.707 9.796 -0.795 1.00 0.00 C ATOM 336 C LEU A 24 4.783 10.071 -1.979 1.00 0.00 C ATOM 337 O LEU A 24 3.562 10.115 -1.829 1.00 0.00 O ATOM 338 CB LEU A 24 5.459 8.386 -0.258 1.00 0.00 C ATOM 339 CG LEU A 24 5.741 7.238 -1.230 1.00 0.00 C ATOM 340 CD1 LEU A 24 7.231 7.133 -1.515 1.00 0.00 C ATOM 341 CD2 LEU A 24 5.208 5.926 -0.674 1.00 0.00 C ATOM 0 H LEU A 24 4.706 10.597 0.864 1.00 0.00 H new ATOM 0 HA LEU A 24 6.739 9.871 -1.137 1.00 0.00 H new ATOM 0 HB2 LEU A 24 6.075 8.243 0.630 1.00 0.00 H new ATOM 0 HB3 LEU A 24 4.419 8.318 0.061 1.00 0.00 H new ATOM 0 HG LEU A 24 5.227 7.447 -2.168 1.00 0.00 H new ATOM 0 HD11 LEU A 24 7.412 6.311 -2.208 1.00 0.00 H new ATOM 0 HD12 LEU A 24 7.583 8.065 -1.957 1.00 0.00 H new ATOM 0 HD13 LEU A 24 7.767 6.948 -0.584 1.00 0.00 H new ATOM 0 HD21 LEU A 24 5.417 5.121 -1.378 1.00 0.00 H new ATOM 0 HD22 LEU A 24 5.693 5.711 0.278 1.00 0.00 H new ATOM 0 HD23 LEU A 24 4.131 6.005 -0.523 1.00 0.00 H new ATOM 353 N GLY A 25 5.373 10.253 -3.155 1.00 0.00 N ATOM 354 CA GLY A 25 4.589 10.520 -4.347 1.00 0.00 C ATOM 355 C GLY A 25 4.293 9.262 -5.138 1.00 0.00 C ATOM 356 O GLY A 25 4.928 8.228 -4.936 1.00 0.00 O ATOM 0 H GLY A 25 6.381 10.220 -3.305 1.00 0.00 H new ATOM 0 HA2 GLY A 25 3.651 10.996 -4.062 1.00 0.00 H new ATOM 0 HA3 GLY A 25 5.125 11.226 -4.981 1.00 0.00 H new ATOM 360 N PHE A 26 3.323 9.349 -6.044 1.00 0.00 N ATOM 361 CA PHE A 26 2.942 8.208 -6.868 1.00 0.00 C ATOM 362 C PHE A 26 2.006 8.638 -7.993 1.00 0.00 C ATOM 363 O PHE A 26 1.611 9.801 -8.077 1.00 0.00 O ATOM 364 CB PHE A 26 2.267 7.135 -6.010 1.00 0.00 C ATOM 365 CG PHE A 26 1.355 7.696 -4.956 1.00 0.00 C ATOM 366 CD1 PHE A 26 0.025 7.962 -5.243 1.00 0.00 C ATOM 367 CD2 PHE A 26 1.826 7.958 -3.681 1.00 0.00 C ATOM 368 CE1 PHE A 26 -0.817 8.478 -4.276 1.00 0.00 C ATOM 369 CE2 PHE A 26 0.989 8.474 -2.710 1.00 0.00 C ATOM 370 CZ PHE A 26 -0.334 8.734 -3.008 1.00 0.00 C ATOM 0 H PHE A 26 2.787 10.198 -6.225 1.00 0.00 H new ATOM 0 HA PHE A 26 3.847 7.793 -7.311 1.00 0.00 H new ATOM 0 HB2 PHE A 26 1.695 6.470 -6.657 1.00 0.00 H new ATOM 0 HB3 PHE A 26 3.035 6.529 -5.529 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -0.357 7.764 -6.233 1.00 0.00 H new ATOM 0 HD2 PHE A 26 2.860 7.757 -3.442 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -1.851 8.681 -4.512 1.00 0.00 H new ATOM 0 HE2 PHE A 26 1.369 8.674 -1.719 1.00 0.00 H new ATOM 0 HZ PHE A 26 -0.990 9.137 -2.251 1.00 0.00 H new ATOM 380 N ARG A 27 1.655 7.692 -8.858 1.00 0.00 N ATOM 381 CA ARG A 27 0.767 7.972 -9.979 1.00 0.00 C ATOM 382 C ARG A 27 -0.504 7.132 -9.890 1.00 0.00 C ATOM 383 O ARG A 27 -0.544 6.119 -9.191 1.00 0.00 O ATOM 384 CB ARG A 27 1.481 7.698 -11.304 1.00 0.00 C ATOM 385 CG ARG A 27 2.519 8.746 -11.665 1.00 0.00 C ATOM 386 CD ARG A 27 1.867 10.059 -12.072 1.00 0.00 C ATOM 387 NE ARG A 27 2.852 11.112 -12.302 1.00 0.00 N ATOM 388 CZ ARG A 27 2.546 12.317 -12.770 1.00 0.00 C ATOM 389 NH1 ARG A 27 1.287 12.619 -13.057 1.00 0.00 N ATOM 390 NH2 ARG A 27 3.498 13.221 -12.952 1.00 0.00 N ATOM 0 H ARG A 27 1.973 6.724 -8.803 1.00 0.00 H new ATOM 0 HA ARG A 27 0.489 9.025 -9.935 1.00 0.00 H new ATOM 0 HB2 ARG A 27 1.965 6.723 -11.251 1.00 0.00 H new ATOM 0 HB3 ARG A 27 0.740 7.643 -12.102 1.00 0.00 H new ATOM 0 HG2 ARG A 27 3.179 8.915 -10.814 1.00 0.00 H new ATOM 0 HG3 ARG A 27 3.140 8.378 -12.482 1.00 0.00 H new ATOM 0 HD2 ARG A 27 1.281 9.907 -12.978 1.00 0.00 H new ATOM 0 HD3 ARG A 27 1.173 10.376 -11.293 1.00 0.00 H new ATOM 0 HE ARG A 27 3.830 10.911 -12.092 1.00 0.00 H new ATOM 0 HH11 ARG A 27 0.552 11.926 -12.918 1.00 0.00 H new ATOM 0 HH12 ARG A 27 1.054 13.545 -13.416 1.00 0.00 H new ATOM 0 HH21 ARG A 27 4.467 12.992 -12.733 1.00 0.00 H new ATOM 0 HH22 ARG A 27 3.261 14.146 -13.311 1.00 0.00 H new ATOM 404 N LYS A 28 -1.541 7.561 -10.601 1.00 0.00 N ATOM 405 CA LYS A 28 -2.814 6.849 -10.604 1.00 0.00 C ATOM 406 C LYS A 28 -2.625 5.398 -11.035 1.00 0.00 C ATOM 407 O LYS A 28 -1.821 5.103 -11.919 1.00 0.00 O ATOM 408 CB LYS A 28 -3.808 7.544 -11.537 1.00 0.00 C ATOM 409 CG LYS A 28 -5.148 6.835 -11.634 1.00 0.00 C ATOM 410 CD LYS A 28 -6.050 7.489 -12.668 1.00 0.00 C ATOM 411 CE LYS A 28 -7.460 6.923 -12.614 1.00 0.00 C ATOM 412 NZ LYS A 28 -8.472 7.908 -13.088 1.00 0.00 N ATOM 0 H LYS A 28 -1.525 8.399 -11.183 1.00 0.00 H new ATOM 0 HA LYS A 28 -3.210 6.859 -9.589 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -3.970 8.564 -11.187 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -3.371 7.615 -12.533 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -4.989 5.789 -11.897 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -5.639 6.848 -10.661 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -6.082 8.565 -12.496 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -5.634 7.337 -13.664 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -7.514 6.023 -13.227 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -7.693 6.626 -11.591 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -9.420 7.484 -13.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -8.439 8.756 -12.487 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -8.265 8.172 -14.072 1.00 0.00 H new ATOM 426 N ASN A 29 -3.371 4.496 -10.405 1.00 0.00 N ATOM 427 CA ASN A 29 -3.286 3.076 -10.726 1.00 0.00 C ATOM 428 C ASN A 29 -1.877 2.547 -10.477 1.00 0.00 C ATOM 429 O ASN A 29 -1.306 1.856 -11.320 1.00 0.00 O ATOM 430 CB ASN A 29 -3.684 2.836 -12.183 1.00 0.00 C ATOM 431 CG ASN A 29 -5.104 3.281 -12.476 1.00 0.00 C ATOM 432 OD1 ASN A 29 -5.901 3.493 -11.562 1.00 0.00 O ATOM 433 ND2 ASN A 29 -5.426 3.426 -13.755 1.00 0.00 N ATOM 0 H ASN A 29 -4.041 4.723 -9.670 1.00 0.00 H new ATOM 0 HA ASN A 29 -3.977 2.539 -10.076 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -2.996 3.371 -12.837 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -3.584 1.776 -12.414 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -6.367 3.724 -14.013 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -4.733 3.239 -14.480 1.00 0.00 H new ATOM 440 N ASP A 30 -1.324 2.873 -9.314 1.00 0.00 N ATOM 441 CA ASP A 30 0.017 2.429 -8.952 1.00 0.00 C ATOM 442 C ASP A 30 -0.003 1.651 -7.641 1.00 0.00 C ATOM 443 O ASP A 30 -0.686 2.035 -6.691 1.00 0.00 O ATOM 444 CB ASP A 30 0.960 3.628 -8.836 1.00 0.00 C ATOM 445 CG ASP A 30 1.337 4.202 -10.187 1.00 0.00 C ATOM 446 OD1 ASP A 30 0.495 4.156 -11.108 1.00 0.00 O ATOM 447 OD2 ASP A 30 2.474 4.701 -10.322 1.00 0.00 O ATOM 0 H ASP A 30 -1.784 3.444 -8.605 1.00 0.00 H new ATOM 0 HA ASP A 30 0.379 1.767 -9.739 1.00 0.00 H new ATOM 0 HB2 ASP A 30 0.485 4.403 -8.235 1.00 0.00 H new ATOM 0 HB3 ASP A 30 1.864 3.325 -8.308 1.00 0.00 H new ATOM 452 N ILE A 31 0.750 0.557 -7.597 1.00 0.00 N ATOM 453 CA ILE A 31 0.818 -0.275 -6.401 1.00 0.00 C ATOM 454 C ILE A 31 1.950 0.173 -5.485 1.00 0.00 C ATOM 455 O ILE A 31 3.084 0.361 -5.927 1.00 0.00 O ATOM 456 CB ILE A 31 1.020 -1.759 -6.760 1.00 0.00 C ATOM 457 CG1 ILE A 31 -0.100 -2.240 -7.685 1.00 0.00 C ATOM 458 CG2 ILE A 31 1.070 -2.606 -5.497 1.00 0.00 C ATOM 459 CD1 ILE A 31 -1.477 -2.155 -7.063 1.00 0.00 C ATOM 0 H ILE A 31 1.321 0.226 -8.375 1.00 0.00 H new ATOM 0 HA ILE A 31 -0.133 -0.161 -5.881 1.00 0.00 H new ATOM 0 HB ILE A 31 1.970 -1.865 -7.285 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -0.086 -1.646 -8.599 1.00 0.00 H new ATOM 0 HG13 ILE A 31 0.096 -3.273 -7.973 1.00 0.00 H new ATOM 0 HG21 ILE A 31 1.213 -3.653 -5.766 1.00 0.00 H new ATOM 0 HG22 ILE A 31 1.898 -2.276 -4.870 1.00 0.00 H new ATOM 0 HG23 ILE A 31 0.134 -2.497 -4.949 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -2.221 -2.512 -7.775 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -1.509 -2.772 -6.165 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -1.694 -1.120 -6.800 1.00 0.00 H new ATOM 471 N ILE A 32 1.635 0.343 -4.205 1.00 0.00 N ATOM 472 CA ILE A 32 2.627 0.767 -3.224 1.00 0.00 C ATOM 473 C ILE A 32 2.655 -0.179 -2.028 1.00 0.00 C ATOM 474 O ILE A 32 1.612 -0.531 -1.475 1.00 0.00 O ATOM 475 CB ILE A 32 2.352 2.198 -2.727 1.00 0.00 C ATOM 476 CG1 ILE A 32 2.288 3.168 -3.909 1.00 0.00 C ATOM 477 CG2 ILE A 32 3.423 2.629 -1.737 1.00 0.00 C ATOM 478 CD1 ILE A 32 1.407 4.370 -3.657 1.00 0.00 C ATOM 0 H ILE A 32 0.701 0.194 -3.823 1.00 0.00 H new ATOM 0 HA ILE A 32 3.595 0.746 -3.724 1.00 0.00 H new ATOM 0 HB ILE A 32 1.388 2.212 -2.218 1.00 0.00 H new ATOM 0 HG12 ILE A 32 3.296 3.509 -4.143 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.920 2.635 -4.786 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.215 3.643 -1.394 1.00 0.00 H new ATOM 0 HG22 ILE A 32 3.424 1.951 -0.884 1.00 0.00 H new ATOM 0 HG23 ILE A 32 4.399 2.603 -2.222 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.409 5.014 -4.537 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.389 4.038 -3.452 1.00 0.00 H new ATOM 0 HD13 ILE A 32 1.787 4.926 -2.800 1.00 0.00 H new ATOM 490 N THR A 33 3.857 -0.587 -1.630 1.00 0.00 N ATOM 491 CA THR A 33 4.021 -1.490 -0.499 1.00 0.00 C ATOM 492 C THR A 33 3.957 -0.733 0.823 1.00 0.00 C ATOM 493 O THR A 33 4.659 0.261 1.016 1.00 0.00 O ATOM 494 CB THR A 33 5.359 -2.249 -0.577 1.00 0.00 C ATOM 495 OG1 THR A 33 5.395 -3.059 -1.758 1.00 0.00 O ATOM 496 CG2 THR A 33 5.557 -3.125 0.651 1.00 0.00 C ATOM 0 H THR A 33 4.731 -0.306 -2.075 1.00 0.00 H new ATOM 0 HA THR A 33 3.201 -2.206 -0.545 1.00 0.00 H new ATOM 0 HB THR A 33 6.165 -1.516 -0.615 1.00 0.00 H new ATOM 0 HG1 THR A 33 6.250 -3.537 -1.801 1.00 0.00 H new ATOM 0 HG21 THR A 33 6.509 -3.651 0.573 1.00 0.00 H new ATOM 0 HG22 THR A 33 5.559 -2.502 1.546 1.00 0.00 H new ATOM 0 HG23 THR A 33 4.746 -3.850 0.715 1.00 0.00 H new ATOM 504 N ILE A 34 3.111 -1.208 1.732 1.00 0.00 N ATOM 505 CA ILE A 34 2.958 -0.577 3.035 1.00 0.00 C ATOM 506 C ILE A 34 3.978 -1.117 4.032 1.00 0.00 C ATOM 507 O ILE A 34 4.015 -2.317 4.308 1.00 0.00 O ATOM 508 CB ILE A 34 1.541 -0.792 3.601 1.00 0.00 C ATOM 509 CG1 ILE A 34 0.495 -0.199 2.655 1.00 0.00 C ATOM 510 CG2 ILE A 34 1.424 -0.173 4.985 1.00 0.00 C ATOM 511 CD1 ILE A 34 -0.904 -0.191 3.230 1.00 0.00 C ATOM 0 H ILE A 34 2.522 -2.028 1.589 1.00 0.00 H new ATOM 0 HA ILE A 34 3.126 0.490 2.890 1.00 0.00 H new ATOM 0 HB ILE A 34 1.359 -1.863 3.688 1.00 0.00 H new ATOM 0 HG12 ILE A 34 0.782 0.822 2.404 1.00 0.00 H new ATOM 0 HG13 ILE A 34 0.494 -0.768 1.725 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.417 -0.333 5.371 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.148 -0.638 5.654 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.623 0.897 4.923 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -1.593 0.243 2.505 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.211 -1.212 3.455 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.918 0.402 4.144 1.00 0.00 H new ATOM 523 N ILE A 35 4.802 -0.224 4.570 1.00 0.00 N ATOM 524 CA ILE A 35 5.821 -0.612 5.538 1.00 0.00 C ATOM 525 C ILE A 35 5.314 -0.441 6.966 1.00 0.00 C ATOM 526 O ILE A 35 5.216 -1.409 7.720 1.00 0.00 O ATOM 527 CB ILE A 35 7.108 0.214 5.360 1.00 0.00 C ATOM 528 CG1 ILE A 35 7.579 0.158 3.905 1.00 0.00 C ATOM 529 CG2 ILE A 35 8.196 -0.294 6.295 1.00 0.00 C ATOM 530 CD1 ILE A 35 7.942 -1.236 3.442 1.00 0.00 C ATOM 0 H ILE A 35 4.784 0.772 4.352 1.00 0.00 H new ATOM 0 HA ILE A 35 6.046 -1.663 5.358 1.00 0.00 H new ATOM 0 HB ILE A 35 6.894 1.252 5.613 1.00 0.00 H new ATOM 0 HG12 ILE A 35 6.793 0.553 3.261 1.00 0.00 H new ATOM 0 HG13 ILE A 35 8.445 0.809 3.786 1.00 0.00 H new ATOM 0 HG21 ILE A 35 9.100 0.300 6.158 1.00 0.00 H new ATOM 0 HG22 ILE A 35 7.858 -0.207 7.328 1.00 0.00 H new ATOM 0 HG23 ILE A 35 8.410 -1.339 6.070 1.00 0.00 H new ATOM 0 HD11 ILE A 35 8.267 -1.201 2.402 1.00 0.00 H new ATOM 0 HD12 ILE A 35 8.749 -1.626 4.062 1.00 0.00 H new ATOM 0 HD13 ILE A 35 7.071 -1.886 3.528 1.00 0.00 H new ATOM 542 N SER A 36 4.993 0.796 7.330 1.00 0.00 N ATOM 543 CA SER A 36 4.498 1.095 8.670 1.00 0.00 C ATOM 544 C SER A 36 3.370 2.120 8.616 1.00 0.00 C ATOM 545 O SER A 36 3.476 3.140 7.934 1.00 0.00 O ATOM 546 CB SER A 36 5.634 1.615 9.552 1.00 0.00 C ATOM 547 OG SER A 36 5.409 1.297 10.914 1.00 0.00 O ATOM 0 H SER A 36 5.066 1.608 6.717 1.00 0.00 H new ATOM 0 HA SER A 36 4.107 0.173 9.100 1.00 0.00 H new ATOM 0 HB2 SER A 36 6.579 1.182 9.226 1.00 0.00 H new ATOM 0 HB3 SER A 36 5.722 2.695 9.437 1.00 0.00 H new ATOM 0 HG SER A 36 6.150 1.639 11.456 1.00 0.00 H new ATOM 553 N GLN A 37 2.291 1.843 9.340 1.00 0.00 N ATOM 554 CA GLN A 37 1.142 2.741 9.375 1.00 0.00 C ATOM 555 C GLN A 37 1.129 3.556 10.666 1.00 0.00 C ATOM 556 O GLN A 37 0.528 3.152 11.661 1.00 0.00 O ATOM 557 CB GLN A 37 -0.158 1.946 9.246 1.00 0.00 C ATOM 558 CG GLN A 37 -0.329 1.277 7.892 1.00 0.00 C ATOM 559 CD GLN A 37 -1.624 0.495 7.787 1.00 0.00 C ATOM 560 OE1 GLN A 37 -1.944 -0.318 8.656 1.00 0.00 O ATOM 561 NE2 GLN A 37 -2.377 0.736 6.721 1.00 0.00 N ATOM 0 H GLN A 37 2.188 1.004 9.911 1.00 0.00 H new ATOM 0 HA GLN A 37 1.223 3.428 8.533 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -0.187 1.184 10.025 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -1.002 2.614 9.421 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -0.303 2.036 7.110 1.00 0.00 H new ATOM 0 HG3 GLN A 37 0.512 0.606 7.714 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -2.073 1.418 6.026 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -3.259 0.239 6.597 1.00 0.00 H new ATOM 570 N LYS A 38 1.793 4.706 10.638 1.00 0.00 N ATOM 571 CA LYS A 38 1.857 5.580 11.804 1.00 0.00 C ATOM 572 C LYS A 38 0.458 5.889 12.330 1.00 0.00 C ATOM 573 O LYS A 38 0.077 5.434 13.408 1.00 0.00 O ATOM 574 CB LYS A 38 2.579 6.883 11.452 1.00 0.00 C ATOM 575 CG LYS A 38 4.081 6.824 11.676 1.00 0.00 C ATOM 576 CD LYS A 38 4.713 5.670 10.916 1.00 0.00 C ATOM 577 CE LYS A 38 6.223 5.647 11.097 1.00 0.00 C ATOM 578 NZ LYS A 38 6.862 6.895 10.597 1.00 0.00 N ATOM 0 H LYS A 38 2.294 5.055 9.821 1.00 0.00 H new ATOM 0 HA LYS A 38 2.414 5.062 12.585 1.00 0.00 H new ATOM 0 HB2 LYS A 38 2.385 7.126 10.407 1.00 0.00 H new ATOM 0 HB3 LYS A 38 2.162 7.693 12.050 1.00 0.00 H new ATOM 0 HG2 LYS A 38 4.534 7.763 11.357 1.00 0.00 H new ATOM 0 HG3 LYS A 38 4.287 6.716 12.741 1.00 0.00 H new ATOM 0 HD2 LYS A 38 4.289 4.728 11.264 1.00 0.00 H new ATOM 0 HD3 LYS A 38 4.473 5.756 9.856 1.00 0.00 H new ATOM 0 HE2 LYS A 38 6.460 5.516 12.153 1.00 0.00 H new ATOM 0 HE3 LYS A 38 6.639 4.789 10.568 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 7.851 6.700 10.340 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 6.348 7.237 9.760 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 6.835 7.621 11.341 1.00 0.00 H new ATOM 592 N ASP A 39 -0.299 6.662 11.561 1.00 0.00 N ATOM 593 CA ASP A 39 -1.659 7.028 11.947 1.00 0.00 C ATOM 594 C ASP A 39 -2.685 6.290 11.095 1.00 0.00 C ATOM 595 O ASP A 39 -2.331 5.611 10.131 1.00 0.00 O ATOM 596 CB ASP A 39 -1.858 8.539 11.815 1.00 0.00 C ATOM 597 CG ASP A 39 -3.073 9.030 12.578 1.00 0.00 C ATOM 598 OD1 ASP A 39 -2.954 9.257 13.800 1.00 0.00 O ATOM 599 OD2 ASP A 39 -4.143 9.189 11.953 1.00 0.00 O ATOM 0 H ASP A 39 0.004 7.048 10.667 1.00 0.00 H new ATOM 0 HA ASP A 39 -1.806 6.739 12.988 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -0.970 9.053 12.182 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -1.964 8.798 10.762 1.00 0.00 H new ATOM 604 N GLU A 40 -3.956 6.425 11.458 1.00 0.00 N ATOM 605 CA GLU A 40 -5.033 5.768 10.727 1.00 0.00 C ATOM 606 C GLU A 40 -5.116 6.290 9.294 1.00 0.00 C ATOM 607 O GLU A 40 -5.565 5.586 8.391 1.00 0.00 O ATOM 608 CB GLU A 40 -6.371 5.987 11.439 1.00 0.00 C ATOM 609 CG GLU A 40 -7.537 5.277 10.773 1.00 0.00 C ATOM 610 CD GLU A 40 -7.541 3.785 11.042 1.00 0.00 C ATOM 611 OE1 GLU A 40 -6.451 3.218 11.263 1.00 0.00 O ATOM 612 OE2 GLU A 40 -8.636 3.183 11.030 1.00 0.00 O ATOM 0 H GLU A 40 -4.265 6.983 12.254 1.00 0.00 H new ATOM 0 HA GLU A 40 -4.817 4.700 10.695 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -6.286 5.641 12.469 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -6.582 7.056 11.478 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -8.472 5.709 11.129 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -7.496 5.449 9.697 1.00 0.00 H new ATOM 619 N HIS A 41 -4.678 7.530 9.097 1.00 0.00 N ATOM 620 CA HIS A 41 -4.701 8.147 7.776 1.00 0.00 C ATOM 621 C HIS A 41 -3.297 8.220 7.185 1.00 0.00 C ATOM 622 O HIS A 41 -3.080 7.861 6.027 1.00 0.00 O ATOM 623 CB HIS A 41 -5.308 9.547 7.854 1.00 0.00 C ATOM 624 CG HIS A 41 -6.799 9.563 7.715 1.00 0.00 C ATOM 625 ND1 HIS A 41 -7.492 10.617 7.158 1.00 0.00 N ATOM 626 CD2 HIS A 41 -7.730 8.645 8.063 1.00 0.00 C ATOM 627 CE1 HIS A 41 -8.785 10.347 7.171 1.00 0.00 C ATOM 628 NE2 HIS A 41 -8.957 9.156 7.715 1.00 0.00 N ATOM 0 H HIS A 41 -4.303 8.126 9.835 1.00 0.00 H new ATOM 0 HA HIS A 41 -5.318 7.528 7.124 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -5.036 9.999 8.808 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -4.872 10.167 7.071 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -7.543 7.688 8.528 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -9.569 10.991 6.800 1.00 0.00 H new ATOM 0 HE2 HIS A 41 -9.854 8.691 7.854 1.00 0.00 H new ATOM 637 N CYS A 42 -2.347 8.688 7.987 1.00 0.00 N ATOM 638 CA CYS A 42 -0.963 8.811 7.543 1.00 0.00 C ATOM 639 C CYS A 42 -0.249 7.465 7.611 1.00 0.00 C ATOM 640 O CYS A 42 0.021 6.949 8.696 1.00 0.00 O ATOM 641 CB CYS A 42 -0.221 9.839 8.398 1.00 0.00 C ATOM 642 SG CYS A 42 -1.074 11.427 8.550 1.00 0.00 S ATOM 0 H CYS A 42 -2.510 8.989 8.948 1.00 0.00 H new ATOM 0 HA CYS A 42 -0.968 9.147 6.506 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -0.068 9.424 9.394 1.00 0.00 H new ATOM 0 HB3 CYS A 42 0.766 10.009 7.968 1.00 0.00 H new ATOM 0 HG CYS A 42 -0.503 12.302 7.776 1.00 0.00 H new ATOM 648 N TRP A 43 0.052 6.901 6.448 1.00 0.00 N ATOM 649 CA TRP A 43 0.733 5.614 6.375 1.00 0.00 C ATOM 650 C TRP A 43 2.082 5.750 5.678 1.00 0.00 C ATOM 651 O TRP A 43 2.327 6.723 4.964 1.00 0.00 O ATOM 652 CB TRP A 43 -0.136 4.594 5.636 1.00 0.00 C ATOM 653 CG TRP A 43 -1.424 4.291 6.342 1.00 0.00 C ATOM 654 CD1 TRP A 43 -1.726 4.558 7.647 1.00 0.00 C ATOM 655 CD2 TRP A 43 -2.580 3.660 5.780 1.00 0.00 C ATOM 656 NE1 TRP A 43 -3.002 4.131 7.930 1.00 0.00 N ATOM 657 CE2 TRP A 43 -3.546 3.577 6.801 1.00 0.00 C ATOM 658 CE3 TRP A 43 -2.893 3.158 4.514 1.00 0.00 C ATOM 659 CZ2 TRP A 43 -4.803 3.013 6.593 1.00 0.00 C ATOM 660 CZ3 TRP A 43 -4.140 2.598 4.308 1.00 0.00 C ATOM 661 CH2 TRP A 43 -5.082 2.529 5.344 1.00 0.00 C ATOM 0 H TRP A 43 -0.165 7.315 5.541 1.00 0.00 H new ATOM 0 HA TRP A 43 0.905 5.265 7.393 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -0.357 4.971 4.637 1.00 0.00 H new ATOM 0 HB3 TRP A 43 0.428 3.670 5.510 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -1.061 5.034 8.352 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -3.468 4.213 8.834 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -2.173 3.207 3.710 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -5.531 2.960 7.389 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -4.393 2.207 3.333 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -6.048 2.085 5.152 1.00 0.00 H new ATOM 672 N VAL A 44 2.954 4.769 5.887 1.00 0.00 N ATOM 673 CA VAL A 44 4.279 4.780 5.278 1.00 0.00 C ATOM 674 C VAL A 44 4.484 3.556 4.391 1.00 0.00 C ATOM 675 O VAL A 44 4.502 2.424 4.873 1.00 0.00 O ATOM 676 CB VAL A 44 5.388 4.819 6.345 1.00 0.00 C ATOM 677 CG1 VAL A 44 6.760 4.796 5.691 1.00 0.00 C ATOM 678 CG2 VAL A 44 5.230 6.045 7.232 1.00 0.00 C ATOM 0 H VAL A 44 2.767 3.956 6.474 1.00 0.00 H new ATOM 0 HA VAL A 44 4.341 5.682 4.669 1.00 0.00 H new ATOM 0 HB VAL A 44 5.297 3.932 6.971 1.00 0.00 H new ATOM 0 HG11 VAL A 44 7.531 4.824 6.461 1.00 0.00 H new ATOM 0 HG12 VAL A 44 6.868 3.884 5.103 1.00 0.00 H new ATOM 0 HG13 VAL A 44 6.867 5.663 5.039 1.00 0.00 H new ATOM 0 HG21 VAL A 44 6.022 6.057 7.981 1.00 0.00 H new ATOM 0 HG22 VAL A 44 5.294 6.946 6.622 1.00 0.00 H new ATOM 0 HG23 VAL A 44 4.261 6.012 7.730 1.00 0.00 H new ATOM 688 N GLY A 45 4.641 3.793 3.093 1.00 0.00 N ATOM 689 CA GLY A 45 4.844 2.700 2.159 1.00 0.00 C ATOM 690 C GLY A 45 6.215 2.738 1.513 1.00 0.00 C ATOM 691 O GLY A 45 7.140 3.353 2.042 1.00 0.00 O ATOM 0 H GLY A 45 4.631 4.722 2.671 1.00 0.00 H new ATOM 0 HA2 GLY A 45 4.718 1.752 2.681 1.00 0.00 H new ATOM 0 HA3 GLY A 45 4.079 2.741 1.384 1.00 0.00 H new ATOM 695 N GLU A 46 6.346 2.076 0.367 1.00 0.00 N ATOM 696 CA GLU A 46 7.615 2.035 -0.350 1.00 0.00 C ATOM 697 C GLU A 46 7.387 1.958 -1.857 1.00 0.00 C ATOM 698 O GLU A 46 6.708 1.055 -2.348 1.00 0.00 O ATOM 699 CB GLU A 46 8.448 0.838 0.113 1.00 0.00 C ATOM 700 CG GLU A 46 9.948 1.061 0.003 1.00 0.00 C ATOM 701 CD GLU A 46 10.740 0.178 0.947 1.00 0.00 C ATOM 702 OE1 GLU A 46 10.618 -1.061 0.844 1.00 0.00 O ATOM 703 OE2 GLU A 46 11.482 0.726 1.788 1.00 0.00 O ATOM 0 H GLU A 46 5.590 1.561 -0.084 1.00 0.00 H new ATOM 0 HA GLU A 46 8.158 2.954 -0.129 1.00 0.00 H new ATOM 0 HB2 GLU A 46 8.198 0.611 1.149 1.00 0.00 H new ATOM 0 HB3 GLU A 46 8.175 -0.035 -0.479 1.00 0.00 H new ATOM 0 HG2 GLU A 46 10.266 0.868 -1.022 1.00 0.00 H new ATOM 0 HG3 GLU A 46 10.173 2.106 0.215 1.00 0.00 H new ATOM 710 N LEU A 47 7.957 2.911 -2.585 1.00 0.00 N ATOM 711 CA LEU A 47 7.817 2.953 -4.036 1.00 0.00 C ATOM 712 C LEU A 47 8.975 3.712 -4.674 1.00 0.00 C ATOM 713 O LEU A 47 9.554 4.609 -4.062 1.00 0.00 O ATOM 714 CB LEU A 47 6.489 3.607 -4.422 1.00 0.00 C ATOM 715 CG LEU A 47 6.030 3.395 -5.864 1.00 0.00 C ATOM 716 CD1 LEU A 47 5.180 2.138 -5.976 1.00 0.00 C ATOM 717 CD2 LEU A 47 5.256 4.608 -6.361 1.00 0.00 C ATOM 0 H LEU A 47 8.521 3.666 -2.194 1.00 0.00 H new ATOM 0 HA LEU A 47 7.831 1.928 -4.407 1.00 0.00 H new ATOM 0 HB2 LEU A 47 5.714 3.229 -3.756 1.00 0.00 H new ATOM 0 HB3 LEU A 47 6.569 4.679 -4.241 1.00 0.00 H new ATOM 0 HG LEU A 47 6.913 3.269 -6.490 1.00 0.00 H new ATOM 0 HD11 LEU A 47 4.863 2.004 -7.010 1.00 0.00 H new ATOM 0 HD12 LEU A 47 5.765 1.274 -5.661 1.00 0.00 H new ATOM 0 HD13 LEU A 47 4.302 2.234 -5.337 1.00 0.00 H new ATOM 0 HD21 LEU A 47 4.937 4.440 -7.390 1.00 0.00 H new ATOM 0 HD22 LEU A 47 4.381 4.764 -5.730 1.00 0.00 H new ATOM 0 HD23 LEU A 47 5.895 5.490 -6.319 1.00 0.00 H new ATOM 729 N ASN A 48 9.305 3.349 -5.908 1.00 0.00 N ATOM 730 CA ASN A 48 10.393 3.999 -6.632 1.00 0.00 C ATOM 731 C ASN A 48 11.667 4.020 -5.792 1.00 0.00 C ATOM 732 O ASN A 48 12.487 4.930 -5.910 1.00 0.00 O ATOM 733 CB ASN A 48 9.998 5.427 -7.016 1.00 0.00 C ATOM 734 CG ASN A 48 9.005 5.463 -8.162 1.00 0.00 C ATOM 735 OD1 ASN A 48 7.729 5.270 -7.845 1.00 0.00 O flip ATOM 736 ND2 ASN A 48 9.380 5.661 -9.317 1.00 0.00 N flip ATOM 0 H ASN A 48 8.835 2.608 -6.429 1.00 0.00 H new ATOM 0 HA ASN A 48 10.585 3.427 -7.540 1.00 0.00 H new ATOM 0 HB2 ASN A 48 9.567 5.928 -6.149 1.00 0.00 H new ATOM 0 HB3 ASN A 48 10.891 5.986 -7.295 1.00 0.00 H new ATOM 0 HD21 ASN A 48 10.370 5.804 -9.514 1.00 0.00 H new ATOM 0 HD22 ASN A 48 8.700 5.682 -10.077 1.00 0.00 H new ATOM 743 N GLY A 49 11.826 3.010 -4.941 1.00 0.00 N ATOM 744 CA GLY A 49 13.001 2.932 -4.094 1.00 0.00 C ATOM 745 C GLY A 49 13.014 4.000 -3.018 1.00 0.00 C ATOM 746 O GLY A 49 14.073 4.369 -2.511 1.00 0.00 O ATOM 0 H GLY A 49 11.162 2.245 -4.824 1.00 0.00 H new ATOM 0 HA2 GLY A 49 13.042 1.949 -3.626 1.00 0.00 H new ATOM 0 HA3 GLY A 49 13.895 3.030 -4.709 1.00 0.00 H new ATOM 750 N LEU A 50 11.833 4.499 -2.670 1.00 0.00 N ATOM 751 CA LEU A 50 11.710 5.533 -1.647 1.00 0.00 C ATOM 752 C LEU A 50 10.799 5.072 -0.513 1.00 0.00 C ATOM 753 O LEU A 50 9.965 4.186 -0.696 1.00 0.00 O ATOM 754 CB LEU A 50 11.167 6.823 -2.262 1.00 0.00 C ATOM 755 CG LEU A 50 11.838 7.285 -3.556 1.00 0.00 C ATOM 756 CD1 LEU A 50 11.088 8.464 -4.156 1.00 0.00 C ATOM 757 CD2 LEU A 50 13.292 7.653 -3.299 1.00 0.00 C ATOM 0 H LEU A 50 10.947 4.205 -3.081 1.00 0.00 H new ATOM 0 HA LEU A 50 12.701 5.723 -1.236 1.00 0.00 H new ATOM 0 HB2 LEU A 50 10.103 6.689 -2.456 1.00 0.00 H new ATOM 0 HB3 LEU A 50 11.259 7.620 -1.524 1.00 0.00 H new ATOM 0 HG LEU A 50 11.811 6.462 -4.270 1.00 0.00 H new ATOM 0 HD11 LEU A 50 11.581 8.778 -5.076 1.00 0.00 H new ATOM 0 HD12 LEU A 50 10.062 8.169 -4.376 1.00 0.00 H new ATOM 0 HD13 LEU A 50 11.083 9.291 -3.446 1.00 0.00 H new ATOM 0 HD21 LEU A 50 13.755 7.980 -4.230 1.00 0.00 H new ATOM 0 HD22 LEU A 50 13.339 8.460 -2.568 1.00 0.00 H new ATOM 0 HD23 LEU A 50 13.825 6.783 -2.915 1.00 0.00 H new ATOM 769 N ARG A 51 10.964 5.682 0.655 1.00 0.00 N ATOM 770 CA ARG A 51 10.155 5.336 1.818 1.00 0.00 C ATOM 771 C ARG A 51 9.727 6.589 2.577 1.00 0.00 C ATOM 772 O ARG A 51 10.546 7.253 3.210 1.00 0.00 O ATOM 773 CB ARG A 51 10.935 4.406 2.749 1.00 0.00 C ATOM 774 CG ARG A 51 10.050 3.462 3.549 1.00 0.00 C ATOM 775 CD ARG A 51 10.695 3.082 4.872 1.00 0.00 C ATOM 776 NE ARG A 51 10.758 4.212 5.796 1.00 0.00 N ATOM 777 CZ ARG A 51 10.834 4.080 7.114 1.00 0.00 C ATOM 778 NH1 ARG A 51 10.857 2.873 7.663 1.00 0.00 N ATOM 779 NH2 ARG A 51 10.887 5.157 7.889 1.00 0.00 N ATOM 0 H ARG A 51 11.650 6.418 0.822 1.00 0.00 H new ATOM 0 HA ARG A 51 9.260 4.822 1.466 1.00 0.00 H new ATOM 0 HB2 ARG A 51 11.637 3.818 2.157 1.00 0.00 H new ATOM 0 HB3 ARG A 51 11.526 5.008 3.439 1.00 0.00 H new ATOM 0 HG2 ARG A 51 9.086 3.935 3.736 1.00 0.00 H new ATOM 0 HG3 ARG A 51 9.855 2.562 2.966 1.00 0.00 H new ATOM 0 HD2 ARG A 51 10.130 2.270 5.330 1.00 0.00 H new ATOM 0 HD3 ARG A 51 11.702 2.707 4.690 1.00 0.00 H new ATOM 0 HE ARG A 51 10.743 5.154 5.406 1.00 0.00 H new ATOM 0 HH11 ARG A 51 10.816 2.043 7.072 1.00 0.00 H new ATOM 0 HH12 ARG A 51 10.915 2.775 8.677 1.00 0.00 H new ATOM 0 HH21 ARG A 51 10.869 6.087 7.471 1.00 0.00 H new ATOM 0 HH22 ARG A 51 10.945 5.054 8.902 1.00 0.00 H new ATOM 793 N GLY A 52 8.439 6.908 2.503 1.00 0.00 N ATOM 794 CA GLY A 52 7.924 8.081 3.186 1.00 0.00 C ATOM 795 C GLY A 52 6.466 7.935 3.571 1.00 0.00 C ATOM 796 O GLY A 52 5.861 6.885 3.354 1.00 0.00 O ATOM 0 H GLY A 52 7.742 6.375 1.982 1.00 0.00 H new ATOM 0 HA2 GLY A 52 8.516 8.265 4.082 1.00 0.00 H new ATOM 0 HA3 GLY A 52 8.041 8.953 2.542 1.00 0.00 H new ATOM 800 N TRP A 53 5.899 8.991 4.143 1.00 0.00 N ATOM 801 CA TRP A 53 4.501 8.974 4.561 1.00 0.00 C ATOM 802 C TRP A 53 3.595 9.493 3.450 1.00 0.00 C ATOM 803 O TRP A 53 4.060 10.121 2.498 1.00 0.00 O ATOM 804 CB TRP A 53 4.315 9.818 5.823 1.00 0.00 C ATOM 805 CG TRP A 53 4.352 11.293 5.563 1.00 0.00 C ATOM 806 CD1 TRP A 53 5.449 12.042 5.245 1.00 0.00 C ATOM 807 CD2 TRP A 53 3.243 12.198 5.601 1.00 0.00 C ATOM 808 NE1 TRP A 53 5.089 13.358 5.082 1.00 0.00 N ATOM 809 CE2 TRP A 53 3.742 13.480 5.295 1.00 0.00 C ATOM 810 CE3 TRP A 53 1.879 12.052 5.862 1.00 0.00 C ATOM 811 CZ2 TRP A 53 2.922 14.604 5.244 1.00 0.00 C ATOM 812 CZ3 TRP A 53 1.066 13.168 5.812 1.00 0.00 C ATOM 813 CH2 TRP A 53 1.590 14.431 5.503 1.00 0.00 C ATOM 0 H TRP A 53 6.384 9.869 4.328 1.00 0.00 H new ATOM 0 HA TRP A 53 4.225 7.942 4.778 1.00 0.00 H new ATOM 0 HB2 TRP A 53 3.362 9.562 6.285 1.00 0.00 H new ATOM 0 HB3 TRP A 53 5.096 9.563 6.540 1.00 0.00 H new ATOM 0 HD1 TRP A 53 6.452 11.656 5.137 1.00 0.00 H new ATOM 0 HE1 TRP A 53 5.722 14.120 4.841 1.00 0.00 H new ATOM 0 HE3 TRP A 53 1.466 11.083 6.099 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 3.324 15.578 5.008 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 0.010 13.066 6.014 1.00 0.00 H new ATOM 0 HH2 TRP A 53 0.929 15.284 5.469 1.00 0.00 H new ATOM 824 N PHE A 54 2.299 9.229 3.576 1.00 0.00 N ATOM 825 CA PHE A 54 1.327 9.670 2.582 1.00 0.00 C ATOM 826 C PHE A 54 -0.097 9.425 3.068 1.00 0.00 C ATOM 827 O PHE A 54 -0.370 8.501 3.835 1.00 0.00 O ATOM 828 CB PHE A 54 1.559 8.942 1.256 1.00 0.00 C ATOM 829 CG PHE A 54 1.267 7.470 1.321 1.00 0.00 C ATOM 830 CD1 PHE A 54 -0.039 7.013 1.397 1.00 0.00 C ATOM 831 CD2 PHE A 54 2.297 6.545 1.307 1.00 0.00 C ATOM 832 CE1 PHE A 54 -0.311 5.659 1.456 1.00 0.00 C ATOM 833 CE2 PHE A 54 2.031 5.190 1.366 1.00 0.00 C ATOM 834 CZ PHE A 54 0.725 4.746 1.442 1.00 0.00 C ATOM 0 H PHE A 54 1.897 8.711 4.357 1.00 0.00 H new ATOM 0 HA PHE A 54 1.459 10.741 2.429 1.00 0.00 H new ATOM 0 HB2 PHE A 54 0.932 9.395 0.488 1.00 0.00 H new ATOM 0 HB3 PHE A 54 2.595 9.086 0.948 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -0.853 7.722 1.410 1.00 0.00 H new ATOM 0 HD2 PHE A 54 3.320 6.886 1.249 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -1.333 5.315 1.513 1.00 0.00 H new ATOM 0 HE2 PHE A 54 2.844 4.479 1.353 1.00 0.00 H new ATOM 0 HZ PHE A 54 0.515 3.688 1.490 1.00 0.00 H new ATOM 844 N PRO A 55 -1.032 10.272 2.612 1.00 0.00 N ATOM 845 CA PRO A 55 -2.445 10.170 2.987 1.00 0.00 C ATOM 846 C PRO A 55 -3.118 8.945 2.376 1.00 0.00 C ATOM 847 O PRO A 55 -3.396 8.911 1.179 1.00 0.00 O ATOM 848 CB PRO A 55 -3.057 11.455 2.421 1.00 0.00 C ATOM 849 CG PRO A 55 -2.161 11.835 1.293 1.00 0.00 C ATOM 850 CD PRO A 55 -0.780 11.398 1.696 1.00 0.00 C ATOM 0 HA PRO A 55 -2.575 10.059 4.064 1.00 0.00 H new ATOM 0 HB2 PRO A 55 -4.078 11.289 2.077 1.00 0.00 H new ATOM 0 HB3 PRO A 55 -3.098 12.240 3.176 1.00 0.00 H new ATOM 0 HG2 PRO A 55 -2.470 11.348 0.368 1.00 0.00 H new ATOM 0 HG3 PRO A 55 -2.194 12.910 1.114 1.00 0.00 H new ATOM 0 HD2 PRO A 55 -0.188 11.090 0.834 1.00 0.00 H new ATOM 0 HD3 PRO A 55 -0.232 12.201 2.188 1.00 0.00 H new ATOM 858 N ALA A 56 -3.378 7.943 3.209 1.00 0.00 N ATOM 859 CA ALA A 56 -4.022 6.718 2.752 1.00 0.00 C ATOM 860 C ALA A 56 -5.299 7.024 1.974 1.00 0.00 C ATOM 861 O ALA A 56 -5.637 6.328 1.017 1.00 0.00 O ATOM 862 CB ALA A 56 -4.329 5.809 3.933 1.00 0.00 C ATOM 0 H ALA A 56 -3.153 7.955 4.204 1.00 0.00 H new ATOM 0 HA ALA A 56 -3.332 6.205 2.082 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -4.810 4.898 3.576 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -3.402 5.553 4.446 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -4.996 6.324 4.625 1.00 0.00 H new ATOM 868 N LYS A 57 -6.002 8.072 2.391 1.00 0.00 N ATOM 869 CA LYS A 57 -7.240 8.472 1.735 1.00 0.00 C ATOM 870 C LYS A 57 -7.047 8.574 0.225 1.00 0.00 C ATOM 871 O LYS A 57 -7.988 8.379 -0.546 1.00 0.00 O ATOM 872 CB LYS A 57 -7.725 9.815 2.289 1.00 0.00 C ATOM 873 CG LYS A 57 -6.651 10.888 2.308 1.00 0.00 C ATOM 874 CD LYS A 57 -7.127 12.140 3.024 1.00 0.00 C ATOM 875 CE LYS A 57 -7.937 13.036 2.101 1.00 0.00 C ATOM 876 NZ LYS A 57 -9.384 12.686 2.118 1.00 0.00 N ATOM 0 H LYS A 57 -5.735 8.659 3.181 1.00 0.00 H new ATOM 0 HA LYS A 57 -7.992 7.709 1.938 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -8.565 10.164 1.689 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -8.097 9.667 3.303 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -5.759 10.502 2.801 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -6.367 11.138 1.286 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -7.734 11.860 3.885 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -6.268 12.691 3.406 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -7.811 14.076 2.402 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -7.555 12.950 1.084 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -9.715 12.532 1.144 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -9.525 11.818 2.673 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -9.924 13.464 2.548 1.00 0.00 H new ATOM 890 N PHE A 58 -5.823 8.880 -0.192 1.00 0.00 N ATOM 891 CA PHE A 58 -5.506 9.006 -1.610 1.00 0.00 C ATOM 892 C PHE A 58 -5.491 7.638 -2.288 1.00 0.00 C ATOM 893 O PHE A 58 -5.864 7.507 -3.453 1.00 0.00 O ATOM 894 CB PHE A 58 -4.152 9.694 -1.792 1.00 0.00 C ATOM 895 CG PHE A 58 -4.247 11.190 -1.885 1.00 0.00 C ATOM 896 CD1 PHE A 58 -4.542 11.949 -0.763 1.00 0.00 C ATOM 897 CD2 PHE A 58 -4.041 11.838 -3.093 1.00 0.00 C ATOM 898 CE1 PHE A 58 -4.631 13.326 -0.846 1.00 0.00 C ATOM 899 CE2 PHE A 58 -4.129 13.215 -3.181 1.00 0.00 C ATOM 900 CZ PHE A 58 -4.423 13.960 -2.056 1.00 0.00 C ATOM 0 H PHE A 58 -5.034 9.045 0.432 1.00 0.00 H new ATOM 0 HA PHE A 58 -6.280 9.614 -2.078 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -3.504 9.430 -0.956 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -3.678 9.311 -2.696 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -4.704 11.459 0.186 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -3.809 11.261 -3.976 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -4.863 13.906 0.035 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -3.968 13.707 -4.129 1.00 0.00 H new ATOM 0 HZ PHE A 58 -4.490 15.036 -2.122 1.00 0.00 H new ATOM 910 N VAL A 59 -5.055 6.624 -1.548 1.00 0.00 N ATOM 911 CA VAL A 59 -4.990 5.266 -2.077 1.00 0.00 C ATOM 912 C VAL A 59 -6.017 4.364 -1.402 1.00 0.00 C ATOM 913 O VAL A 59 -6.734 4.792 -0.498 1.00 0.00 O ATOM 914 CB VAL A 59 -3.588 4.658 -1.890 1.00 0.00 C ATOM 915 CG1 VAL A 59 -2.514 5.669 -2.259 1.00 0.00 C ATOM 916 CG2 VAL A 59 -3.405 4.170 -0.461 1.00 0.00 C ATOM 0 H VAL A 59 -4.742 6.716 -0.582 1.00 0.00 H new ATOM 0 HA VAL A 59 -5.211 5.330 -3.142 1.00 0.00 H new ATOM 0 HB VAL A 59 -3.491 3.801 -2.557 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -1.530 5.221 -2.120 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -2.635 5.964 -3.301 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -2.606 6.547 -1.620 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -2.408 3.743 -0.347 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -3.522 5.007 0.227 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -4.153 3.409 -0.238 1.00 0.00 H new ATOM 926 N GLU A 60 -6.082 3.113 -1.848 1.00 0.00 N ATOM 927 CA GLU A 60 -7.023 2.151 -1.285 1.00 0.00 C ATOM 928 C GLU A 60 -6.312 0.859 -0.897 1.00 0.00 C ATOM 929 O GLU A 60 -5.450 0.366 -1.626 1.00 0.00 O ATOM 930 CB GLU A 60 -8.139 1.850 -2.289 1.00 0.00 C ATOM 931 CG GLU A 60 -9.251 0.985 -1.720 1.00 0.00 C ATOM 932 CD GLU A 60 -10.026 1.682 -0.619 1.00 0.00 C ATOM 933 OE1 GLU A 60 -10.069 2.930 -0.623 1.00 0.00 O ATOM 934 OE2 GLU A 60 -10.591 0.980 0.246 1.00 0.00 O ATOM 0 H GLU A 60 -5.496 2.743 -2.596 1.00 0.00 H new ATOM 0 HA GLU A 60 -7.459 2.589 -0.387 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -8.565 2.790 -2.639 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -7.710 1.351 -3.158 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -9.936 0.707 -2.521 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -8.824 0.061 -1.330 1.00 0.00 H new ATOM 941 N VAL A 61 -6.677 0.313 0.259 1.00 0.00 N ATOM 942 CA VAL A 61 -6.075 -0.923 0.746 1.00 0.00 C ATOM 943 C VAL A 61 -6.533 -2.119 -0.079 1.00 0.00 C ATOM 944 O VAL A 61 -7.577 -2.074 -0.734 1.00 0.00 O ATOM 945 CB VAL A 61 -6.423 -1.170 2.226 1.00 0.00 C ATOM 946 CG1 VAL A 61 -5.696 -2.401 2.747 1.00 0.00 C ATOM 947 CG2 VAL A 61 -6.085 0.053 3.064 1.00 0.00 C ATOM 0 H VAL A 61 -7.387 0.707 0.876 1.00 0.00 H new ATOM 0 HA VAL A 61 -4.995 -0.810 0.648 1.00 0.00 H new ATOM 0 HB VAL A 61 -7.495 -1.350 2.304 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -5.954 -2.560 3.794 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -5.993 -3.273 2.164 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -4.620 -2.253 2.657 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -6.337 -0.139 4.107 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -5.019 0.267 2.982 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -6.656 0.909 2.705 1.00 0.00 H new ATOM 957 N LEU A 62 -5.747 -3.190 -0.046 1.00 0.00 N ATOM 958 CA LEU A 62 -6.072 -4.401 -0.791 1.00 0.00 C ATOM 959 C LEU A 62 -5.776 -5.647 0.039 1.00 0.00 C ATOM 960 O LEU A 62 -4.674 -5.808 0.564 1.00 0.00 O ATOM 961 CB LEU A 62 -5.279 -4.447 -2.099 1.00 0.00 C ATOM 962 CG LEU A 62 -4.935 -3.094 -2.722 1.00 0.00 C ATOM 963 CD1 LEU A 62 -3.633 -3.182 -3.504 1.00 0.00 C ATOM 964 CD2 LEU A 62 -6.067 -2.616 -3.620 1.00 0.00 C ATOM 0 H LEU A 62 -4.880 -3.244 0.489 1.00 0.00 H new ATOM 0 HA LEU A 62 -7.138 -4.383 -1.019 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -4.350 -4.988 -1.919 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -5.849 -5.025 -2.826 1.00 0.00 H new ATOM 0 HG LEU A 62 -4.805 -2.369 -1.919 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -3.404 -2.210 -3.940 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -2.826 -3.478 -2.834 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -3.735 -3.921 -4.299 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -5.804 -1.652 -4.055 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -6.230 -3.341 -4.417 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -6.979 -2.513 -3.032 1.00 0.00 H new