USER MOD reduce.3.24.130724 H: found=0, std=0, add=491, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 494 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 4 THR OG1 : rot 1:sc= 0.485 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 CYS SG : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot -153:sc= 1.41 USER MOD ----------------------------------------------------------------- ATOM 28 N LEU A 3 7.210 -1.914 -1.208 1.00 0.00 N ATOM 29 CA LEU A 3 6.171 -0.964 -0.849 1.00 0.00 C ATOM 30 C LEU A 3 5.847 -1.108 0.640 1.00 0.00 C ATOM 31 O LEU A 3 6.408 -1.964 1.321 1.00 0.00 O ATOM 32 CB LEU A 3 4.954 -1.131 -1.762 1.00 0.00 C ATOM 33 CG LEU A 3 5.137 -0.679 -3.212 1.00 0.00 C ATOM 34 CD1 LEU A 3 4.093 -1.327 -4.124 1.00 0.00 C ATOM 35 CD2 LEU A 3 5.122 0.847 -3.317 1.00 0.00 C ATOM 0 HA LEU A 3 6.519 0.058 -1.003 1.00 0.00 H new ATOM 0 HB2 LEU A 3 4.667 -2.183 -1.763 1.00 0.00 H new ATOM 0 HB3 LEU A 3 4.122 -0.574 -1.331 1.00 0.00 H new ATOM 0 HG LEU A 3 6.116 -1.015 -3.554 1.00 0.00 H new ATOM 0 HD11 LEU A 3 4.245 -0.989 -5.149 1.00 0.00 H new ATOM 0 HD12 LEU A 3 4.195 -2.411 -4.081 1.00 0.00 H new ATOM 0 HD13 LEU A 3 3.094 -1.043 -3.793 1.00 0.00 H new ATOM 0 HD21 LEU A 3 5.254 1.141 -4.358 1.00 0.00 H new ATOM 0 HD22 LEU A 3 4.169 1.228 -2.950 1.00 0.00 H new ATOM 0 HD23 LEU A 3 5.933 1.261 -2.717 1.00 0.00 H new ATOM 47 N THR A 4 4.942 -0.257 1.100 1.00 0.00 N ATOM 48 CA THR A 4 4.536 -0.278 2.496 1.00 0.00 C ATOM 49 C THR A 4 3.131 0.306 2.651 1.00 0.00 C ATOM 50 O THR A 4 2.923 1.498 2.429 1.00 0.00 O ATOM 51 CB THR A 4 5.598 0.466 3.308 1.00 0.00 C ATOM 52 OG1 THR A 4 6.699 -0.438 3.351 1.00 0.00 O ATOM 53 CG2 THR A 4 5.199 0.638 4.775 1.00 0.00 C ATOM 0 H THR A 4 4.478 0.452 0.531 1.00 0.00 H new ATOM 0 HA THR A 4 4.473 -1.298 2.875 1.00 0.00 H new ATOM 0 HB THR A 4 5.775 1.445 2.863 1.00 0.00 H new ATOM 0 HG1 THR A 4 6.473 -1.252 2.854 1.00 0.00 H new ATOM 0 HG21 THR A 4 5.987 1.172 5.306 1.00 0.00 H new ATOM 0 HG22 THR A 4 4.271 1.207 4.835 1.00 0.00 H new ATOM 0 HG23 THR A 4 5.054 -0.342 5.230 1.00 0.00 H new ATOM 61 N LEU A 5 2.204 -0.559 3.033 1.00 0.00 N ATOM 62 CA LEU A 5 0.824 -0.144 3.221 1.00 0.00 C ATOM 63 C LEU A 5 0.483 -0.182 4.712 1.00 0.00 C ATOM 64 O LEU A 5 0.246 -1.252 5.271 1.00 0.00 O ATOM 65 CB LEU A 5 -0.113 -0.987 2.354 1.00 0.00 C ATOM 66 CG LEU A 5 -1.578 -1.026 2.793 1.00 0.00 C ATOM 67 CD1 LEU A 5 -2.362 0.143 2.192 1.00 0.00 C ATOM 68 CD2 LEU A 5 -2.215 -2.376 2.456 1.00 0.00 C ATOM 0 H LEU A 5 2.381 -1.546 3.218 1.00 0.00 H new ATOM 0 HA LEU A 5 0.688 0.885 2.888 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.070 -0.608 1.333 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.266 -2.009 2.331 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.613 -0.914 3.877 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -3.400 0.092 2.520 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.923 1.084 2.523 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.322 0.087 1.104 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -3.256 -2.378 2.778 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -2.168 -2.542 1.380 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -1.675 -3.171 2.970 1.00 0.00 H new ATOM 80 N TYR A 6 0.470 0.998 5.314 1.00 0.00 N ATOM 81 CA TYR A 6 0.162 1.113 6.730 1.00 0.00 C ATOM 82 C TYR A 6 -1.273 0.667 7.017 1.00 0.00 C ATOM 83 O TYR A 6 -2.199 1.046 6.302 1.00 0.00 O ATOM 84 CB TYR A 6 0.300 2.598 7.072 1.00 0.00 C ATOM 85 CG TYR A 6 1.718 3.146 6.902 1.00 0.00 C ATOM 86 CD1 TYR A 6 2.673 2.902 7.868 1.00 0.00 C ATOM 87 CD2 TYR A 6 2.043 3.885 5.783 1.00 0.00 C ATOM 88 CE1 TYR A 6 4.008 3.418 7.708 1.00 0.00 C ATOM 89 CE2 TYR A 6 3.377 4.402 5.623 1.00 0.00 C ATOM 90 CZ TYR A 6 4.294 4.143 6.594 1.00 0.00 C ATOM 91 OH TYR A 6 5.555 4.630 6.443 1.00 0.00 O ATOM 0 H TYR A 6 0.668 1.883 4.847 1.00 0.00 H new ATOM 0 HA TYR A 6 0.829 0.484 7.320 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -0.378 3.171 6.439 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -0.018 2.754 8.103 1.00 0.00 H new ATOM 0 HD1 TYR A 6 2.419 2.324 8.744 1.00 0.00 H new ATOM 0 HD2 TYR A 6 1.296 4.076 5.027 1.00 0.00 H new ATOM 0 HE1 TYR A 6 4.765 3.233 8.456 1.00 0.00 H new ATOM 0 HE2 TYR A 6 3.644 4.982 4.752 1.00 0.00 H new ATOM 0 HH TYR A 6 5.615 5.127 5.601 1.00 0.00 H new ATOM 101 N GLN A 7 -1.412 -0.132 8.065 1.00 0.00 N ATOM 102 CA GLN A 7 -2.719 -0.634 8.455 1.00 0.00 C ATOM 103 C GLN A 7 -2.657 -1.240 9.859 1.00 0.00 C ATOM 104 O GLN A 7 -1.628 -1.780 10.260 1.00 0.00 O ATOM 105 CB GLN A 7 -3.240 -1.653 7.440 1.00 0.00 C ATOM 106 CG GLN A 7 -2.419 -2.943 7.487 1.00 0.00 C ATOM 107 CD GLN A 7 -3.326 -4.173 7.415 1.00 0.00 C ATOM 108 OE1 GLN A 7 -3.986 -4.547 8.371 1.00 0.00 O ATOM 109 NE2 GLN A 7 -3.321 -4.780 6.232 1.00 0.00 N ATOM 0 H GLN A 7 -0.641 -0.444 8.656 1.00 0.00 H new ATOM 0 HA GLN A 7 -3.418 0.202 8.472 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -4.287 -1.876 7.648 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -3.198 -1.227 6.437 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -1.712 -2.959 6.657 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -1.833 -2.972 8.406 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -2.745 -4.414 5.474 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -3.893 -5.611 6.083 1.00 0.00 H new ATOM 118 N ARG A 8 -3.772 -1.128 10.566 1.00 0.00 N ATOM 119 CA ARG A 8 -3.857 -1.659 11.916 1.00 0.00 C ATOM 120 C ARG A 8 -5.210 -2.339 12.134 1.00 0.00 C ATOM 121 O ARG A 8 -6.257 -1.718 11.959 1.00 0.00 O ATOM 122 CB ARG A 8 -3.678 -0.550 12.955 1.00 0.00 C ATOM 123 CG ARG A 8 -4.520 0.677 12.599 1.00 0.00 C ATOM 124 CD ARG A 8 -5.429 1.075 13.763 1.00 0.00 C ATOM 125 NE ARG A 8 -5.820 2.497 13.637 1.00 0.00 N ATOM 126 CZ ARG A 8 -6.732 3.097 14.414 1.00 0.00 C ATOM 127 NH1 ARG A 8 -7.353 2.402 15.377 1.00 0.00 N ATOM 128 NH2 ARG A 8 -7.023 4.392 14.227 1.00 0.00 N ATOM 0 H ARG A 8 -4.623 -0.678 10.230 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.056 -2.388 12.037 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -3.965 -0.919 13.939 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -2.627 -0.269 13.015 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -3.865 1.510 12.343 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -5.124 0.464 11.717 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -6.318 0.444 13.773 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -4.913 0.914 14.710 1.00 0.00 H new ATOM 0 HE ARG A 8 -5.367 3.055 12.913 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -7.131 1.416 15.518 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -8.047 2.859 15.969 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -6.550 4.920 13.494 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -7.717 4.849 14.818 1.00 0.00 H new ATOM 194 N LEU A 13 -12.363 -1.304 5.490 1.00 0.00 N ATOM 195 CA LEU A 13 -11.820 -0.159 4.779 1.00 0.00 C ATOM 196 C LEU A 13 -10.418 -0.499 4.270 1.00 0.00 C ATOM 197 O LEU A 13 -9.992 0.004 3.231 1.00 0.00 O ATOM 198 CB LEU A 13 -11.868 1.091 5.660 1.00 0.00 C ATOM 199 CG LEU A 13 -11.279 2.365 5.049 1.00 0.00 C ATOM 200 CD1 LEU A 13 -12.363 3.424 4.840 1.00 0.00 C ATOM 201 CD2 LEU A 13 -10.118 2.891 5.894 1.00 0.00 C ATOM 0 HA LEU A 13 -12.430 0.071 3.906 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -12.907 1.285 5.924 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -11.338 0.878 6.588 1.00 0.00 H new ATOM 0 HG LEU A 13 -10.876 2.119 4.066 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -11.918 4.319 4.405 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -13.127 3.035 4.167 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -12.817 3.674 5.799 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -9.717 3.796 5.438 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -10.473 3.117 6.899 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -9.335 2.135 5.947 1.00 0.00 H new ATOM 213 N CYS A 14 -9.739 -1.351 5.025 1.00 0.00 N ATOM 214 CA CYS A 14 -8.394 -1.764 4.663 1.00 0.00 C ATOM 215 C CYS A 14 -8.493 -2.762 3.508 1.00 0.00 C ATOM 216 O CYS A 14 -7.777 -2.640 2.515 1.00 0.00 O ATOM 217 CB CYS A 14 -7.641 -2.348 5.860 1.00 0.00 C ATOM 218 SG CYS A 14 -7.254 -1.025 7.063 1.00 0.00 S ATOM 0 H CYS A 14 -10.096 -1.766 5.886 1.00 0.00 H new ATOM 0 HA CYS A 14 -7.817 -0.896 4.343 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -8.244 -3.120 6.338 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -6.721 -2.825 5.523 1.00 0.00 H new ATOM 0 HG CYS A 14 -6.617 -1.533 8.076 1.00 0.00 H new ATOM 224 N ASP A 15 -9.385 -3.727 3.676 1.00 0.00 N ATOM 225 CA ASP A 15 -9.586 -4.746 2.660 1.00 0.00 C ATOM 226 C ASP A 15 -9.803 -4.071 1.304 1.00 0.00 C ATOM 227 O ASP A 15 -9.379 -4.591 0.273 1.00 0.00 O ATOM 228 CB ASP A 15 -10.821 -5.595 2.968 1.00 0.00 C ATOM 229 CG ASP A 15 -10.524 -7.025 3.423 1.00 0.00 C ATOM 230 OD1 ASP A 15 -9.821 -7.728 2.665 1.00 0.00 O ATOM 231 OD2 ASP A 15 -11.007 -7.384 4.519 1.00 0.00 O ATOM 0 H ASP A 15 -9.977 -3.825 4.501 1.00 0.00 H new ATOM 0 HA ASP A 15 -8.704 -5.386 2.644 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -11.402 -5.096 3.743 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -11.447 -5.636 2.077 1.00 0.00 H new ATOM 236 N GLN A 16 -10.464 -2.923 1.349 1.00 0.00 N ATOM 237 CA GLN A 16 -10.742 -2.172 0.136 1.00 0.00 C ATOM 238 C GLN A 16 -9.440 -1.655 -0.479 1.00 0.00 C ATOM 239 O GLN A 16 -9.336 -1.519 -1.697 1.00 0.00 O ATOM 240 CB GLN A 16 -11.712 -1.022 0.414 1.00 0.00 C ATOM 241 CG GLN A 16 -13.145 -1.411 0.043 1.00 0.00 C ATOM 242 CD GLN A 16 -13.793 -0.339 -0.836 1.00 0.00 C ATOM 243 OE1 GLN A 16 -13.899 -0.471 -2.044 1.00 0.00 O ATOM 244 NE2 GLN A 16 -14.219 0.726 -0.163 1.00 0.00 N ATOM 0 H GLN A 16 -10.815 -2.495 2.206 1.00 0.00 H new ATOM 0 HA GLN A 16 -11.218 -2.841 -0.581 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -11.667 -0.750 1.469 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -11.411 -0.142 -0.155 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -13.142 -2.365 -0.484 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -13.735 -1.549 0.949 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -14.098 0.772 0.849 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -14.666 1.497 -0.659 1.00 0.00 H new ATOM 253 N ALA A 17 -8.480 -1.381 0.392 1.00 0.00 N ATOM 254 CA ALA A 17 -7.189 -0.881 -0.050 1.00 0.00 C ATOM 255 C ALA A 17 -6.407 -2.018 -0.711 1.00 0.00 C ATOM 256 O ALA A 17 -5.860 -1.848 -1.800 1.00 0.00 O ATOM 257 CB ALA A 17 -6.442 -0.274 1.139 1.00 0.00 C ATOM 0 H ALA A 17 -8.570 -1.496 1.402 1.00 0.00 H new ATOM 0 HA ALA A 17 -7.316 -0.092 -0.792 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -5.474 0.101 0.807 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -7.026 0.547 1.555 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -6.293 -1.037 1.903 1.00 0.00 H new ATOM 263 N VAL A 18 -6.379 -3.151 -0.026 1.00 0.00 N ATOM 264 CA VAL A 18 -5.673 -4.315 -0.533 1.00 0.00 C ATOM 265 C VAL A 18 -6.269 -4.720 -1.883 1.00 0.00 C ATOM 266 O VAL A 18 -5.545 -5.142 -2.784 1.00 0.00 O ATOM 267 CB VAL A 18 -5.713 -5.443 0.500 1.00 0.00 C ATOM 268 CG1 VAL A 18 -5.003 -6.693 -0.025 1.00 0.00 C ATOM 269 CG2 VAL A 18 -5.111 -4.989 1.831 1.00 0.00 C ATOM 0 H VAL A 18 -6.834 -3.288 0.877 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.621 -4.081 -0.699 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.758 -5.700 0.675 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -5.046 -7.479 0.729 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -5.495 -7.036 -0.935 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.962 -6.456 -0.243 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.152 -5.809 2.547 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.073 -4.692 1.678 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.678 -4.142 2.217 1.00 0.00 H new ATOM 279 N GLU A 19 -7.582 -4.577 -1.981 1.00 0.00 N ATOM 280 CA GLU A 19 -8.283 -4.922 -3.206 1.00 0.00 C ATOM 281 C GLU A 19 -7.735 -4.107 -4.379 1.00 0.00 C ATOM 282 O GLU A 19 -7.387 -4.666 -5.418 1.00 0.00 O ATOM 283 CB GLU A 19 -9.791 -4.714 -3.051 1.00 0.00 C ATOM 284 CG GLU A 19 -10.561 -5.980 -3.430 1.00 0.00 C ATOM 285 CD GLU A 19 -11.806 -6.148 -2.556 1.00 0.00 C ATOM 286 OE1 GLU A 19 -11.674 -5.927 -1.333 1.00 0.00 O ATOM 287 OE2 GLU A 19 -12.861 -6.493 -3.131 1.00 0.00 O ATOM 0 H GLU A 19 -8.179 -4.227 -1.232 1.00 0.00 H new ATOM 0 HA GLU A 19 -8.114 -5.979 -3.413 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -10.020 -4.440 -2.021 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -10.114 -3.885 -3.681 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -10.853 -5.932 -4.479 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -9.914 -6.850 -3.319 1.00 0.00 H new ATOM 294 N ALA A 20 -7.674 -2.800 -4.173 1.00 0.00 N ATOM 295 CA ALA A 20 -7.173 -1.903 -5.201 1.00 0.00 C ATOM 296 C ALA A 20 -5.734 -2.288 -5.551 1.00 0.00 C ATOM 297 O ALA A 20 -5.340 -2.238 -6.715 1.00 0.00 O ATOM 298 CB ALA A 20 -7.288 -0.456 -4.716 1.00 0.00 C ATOM 0 H ALA A 20 -7.963 -2.340 -3.310 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.768 -1.991 -6.110 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -6.912 0.217 -5.487 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -8.333 -0.224 -4.509 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.701 -0.329 -3.806 1.00 0.00 H new ATOM 304 N LEU A 21 -4.989 -2.664 -4.522 1.00 0.00 N ATOM 305 CA LEU A 21 -3.603 -3.057 -4.706 1.00 0.00 C ATOM 306 C LEU A 21 -3.543 -4.291 -5.609 1.00 0.00 C ATOM 307 O LEU A 21 -2.902 -4.266 -6.659 1.00 0.00 O ATOM 308 CB LEU A 21 -2.916 -3.251 -3.353 1.00 0.00 C ATOM 309 CG LEU A 21 -2.058 -2.083 -2.862 1.00 0.00 C ATOM 310 CD1 LEU A 21 -1.774 -2.204 -1.364 1.00 0.00 C ATOM 311 CD2 LEU A 21 -0.772 -1.965 -3.682 1.00 0.00 C ATOM 0 H LEU A 21 -5.319 -2.705 -3.558 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.047 -2.266 -5.209 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -3.682 -3.453 -2.605 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.286 -4.139 -3.412 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.619 -1.160 -3.010 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -1.163 -1.362 -1.040 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -2.715 -2.202 -0.814 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -1.242 -3.135 -1.169 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.181 -1.127 -3.313 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.195 -2.885 -3.589 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -1.023 -1.798 -4.730 1.00 0.00 H new ATOM 323 N ALA A 22 -4.219 -5.341 -5.167 1.00 0.00 N ATOM 324 CA ALA A 22 -4.250 -6.582 -5.922 1.00 0.00 C ATOM 325 C ALA A 22 -4.734 -6.296 -7.345 1.00 0.00 C ATOM 326 O ALA A 22 -4.143 -6.774 -8.313 1.00 0.00 O ATOM 327 CB ALA A 22 -5.137 -7.598 -5.198 1.00 0.00 C ATOM 0 H ALA A 22 -4.749 -5.358 -4.296 1.00 0.00 H new ATOM 0 HA ALA A 22 -3.251 -7.013 -5.993 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -5.160 -8.529 -5.764 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -4.735 -7.788 -4.203 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -6.148 -7.201 -5.111 1.00 0.00 H new ATOM 333 N GLN A 23 -5.803 -5.519 -7.428 1.00 0.00 N ATOM 334 CA GLN A 23 -6.373 -5.164 -8.717 1.00 0.00 C ATOM 335 C GLN A 23 -5.314 -4.499 -9.599 1.00 0.00 C ATOM 336 O GLN A 23 -5.199 -4.817 -10.782 1.00 0.00 O ATOM 337 CB GLN A 23 -7.592 -4.256 -8.546 1.00 0.00 C ATOM 338 CG GLN A 23 -8.855 -5.079 -8.283 1.00 0.00 C ATOM 339 CD GLN A 23 -9.986 -4.665 -9.227 1.00 0.00 C ATOM 340 OE1 GLN A 23 -10.265 -5.310 -10.224 1.00 0.00 O ATOM 341 NE2 GLN A 23 -10.619 -3.554 -8.859 1.00 0.00 N ATOM 0 H GLN A 23 -6.290 -5.125 -6.623 1.00 0.00 H new ATOM 0 HA GLN A 23 -6.708 -6.077 -9.209 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -7.424 -3.567 -7.718 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -7.728 -3.651 -9.442 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -8.637 -6.139 -8.414 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -9.172 -4.945 -7.249 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -10.335 -3.062 -8.012 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -11.388 -3.194 -9.424 1.00 0.00 H new ATOM 350 N ALA A 24 -4.568 -3.589 -8.991 1.00 0.00 N ATOM 351 CA ALA A 24 -3.524 -2.877 -9.707 1.00 0.00 C ATOM 352 C ALA A 24 -2.349 -3.824 -9.961 1.00 0.00 C ATOM 353 O ALA A 24 -1.463 -3.520 -10.758 1.00 0.00 O ATOM 354 CB ALA A 24 -3.111 -1.638 -8.910 1.00 0.00 C ATOM 0 H ALA A 24 -4.666 -3.328 -8.010 1.00 0.00 H new ATOM 0 HA ALA A 24 -3.888 -2.535 -10.676 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -2.328 -1.104 -9.448 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -3.973 -0.984 -8.781 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -2.737 -1.942 -7.932 1.00 0.00 H new ATOM 360 N ARG A 25 -2.380 -4.953 -9.268 1.00 0.00 N ATOM 361 CA ARG A 25 -1.329 -5.947 -9.409 1.00 0.00 C ATOM 362 C ARG A 25 0.016 -5.361 -8.976 1.00 0.00 C ATOM 363 O ARG A 25 1.041 -5.618 -9.607 1.00 0.00 O ATOM 364 CB ARG A 25 -1.224 -6.436 -10.855 1.00 0.00 C ATOM 365 CG ARG A 25 -2.064 -7.697 -11.070 1.00 0.00 C ATOM 366 CD ARG A 25 -1.181 -8.883 -11.464 1.00 0.00 C ATOM 367 NE ARG A 25 -1.999 -9.926 -12.121 1.00 0.00 N ATOM 368 CZ ARG A 25 -2.401 -9.871 -13.398 1.00 0.00 C ATOM 369 NH1 ARG A 25 -2.064 -8.824 -14.163 1.00 0.00 N ATOM 370 NH2 ARG A 25 -3.141 -10.864 -13.911 1.00 0.00 N ATOM 0 H ARG A 25 -3.116 -5.202 -8.607 1.00 0.00 H new ATOM 0 HA ARG A 25 -1.583 -6.793 -8.770 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.559 -5.651 -11.533 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -0.182 -6.643 -11.098 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -2.611 -7.934 -10.158 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -2.805 -7.516 -11.849 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -0.391 -8.551 -12.137 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -0.694 -9.294 -10.580 1.00 0.00 H new ATOM 0 HE ARG A 25 -2.274 -10.737 -11.567 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -1.501 -8.068 -13.773 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -2.370 -8.783 -15.135 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -3.398 -11.661 -13.329 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -3.447 -10.822 -14.883 1.00 0.00 H new ATOM 384 N ALA A 26 -0.030 -4.585 -7.904 1.00 0.00 N ATOM 385 CA ALA A 26 1.173 -3.961 -7.379 1.00 0.00 C ATOM 386 C ALA A 26 2.242 -5.032 -7.154 1.00 0.00 C ATOM 387 O ALA A 26 3.366 -4.903 -7.636 1.00 0.00 O ATOM 388 CB ALA A 26 0.835 -3.196 -6.098 1.00 0.00 C ATOM 0 H ALA A 26 -0.882 -4.374 -7.384 1.00 0.00 H new ATOM 0 HA ALA A 26 1.574 -3.241 -8.092 1.00 0.00 H new ATOM 0 HB1 ALA A 26 1.738 -2.728 -5.705 1.00 0.00 H new ATOM 0 HB2 ALA A 26 0.094 -2.427 -6.318 1.00 0.00 H new ATOM 0 HB3 ALA A 26 0.432 -3.887 -5.357 1.00 0.00 H new ATOM 394 N GLY A 27 1.853 -6.066 -6.422 1.00 0.00 N ATOM 395 CA GLY A 27 2.764 -7.159 -6.127 1.00 0.00 C ATOM 396 C GLY A 27 2.800 -7.453 -4.626 1.00 0.00 C ATOM 397 O GLY A 27 1.768 -7.413 -3.957 1.00 0.00 O ATOM 0 H GLY A 27 0.919 -6.170 -6.025 1.00 0.00 H new ATOM 0 HA2 GLY A 27 2.453 -8.052 -6.669 1.00 0.00 H new ATOM 0 HA3 GLY A 27 3.765 -6.907 -6.476 1.00 0.00 H new ATOM 401 N ALA A 28 3.998 -7.741 -4.140 1.00 0.00 N ATOM 402 CA ALA A 28 4.182 -8.041 -2.731 1.00 0.00 C ATOM 403 C ALA A 28 4.614 -6.771 -1.995 1.00 0.00 C ATOM 404 O ALA A 28 5.168 -5.856 -2.602 1.00 0.00 O ATOM 405 CB ALA A 28 5.196 -9.177 -2.579 1.00 0.00 C ATOM 0 H ALA A 28 4.851 -7.773 -4.698 1.00 0.00 H new ATOM 0 HA ALA A 28 3.246 -8.378 -2.285 1.00 0.00 H new ATOM 0 HB1 ALA A 28 5.334 -9.402 -1.522 1.00 0.00 H new ATOM 0 HB2 ALA A 28 4.828 -10.064 -3.094 1.00 0.00 H new ATOM 0 HB3 ALA A 28 6.149 -8.875 -3.013 1.00 0.00 H new ATOM 411 N PHE A 29 4.344 -6.756 -0.698 1.00 0.00 N ATOM 412 CA PHE A 29 4.698 -5.613 0.127 1.00 0.00 C ATOM 413 C PHE A 29 4.788 -6.009 1.602 1.00 0.00 C ATOM 414 O PHE A 29 4.568 -7.167 1.952 1.00 0.00 O ATOM 415 CB PHE A 29 3.586 -4.577 -0.044 1.00 0.00 C ATOM 416 CG PHE A 29 2.176 -5.138 0.157 1.00 0.00 C ATOM 417 CD1 PHE A 29 1.741 -5.450 1.407 1.00 0.00 C ATOM 418 CD2 PHE A 29 1.359 -5.324 -0.914 1.00 0.00 C ATOM 419 CE1 PHE A 29 0.433 -5.970 1.594 1.00 0.00 C ATOM 420 CE2 PHE A 29 0.051 -5.844 -0.728 1.00 0.00 C ATOM 421 CZ PHE A 29 -0.384 -6.156 0.522 1.00 0.00 C ATOM 0 H PHE A 29 3.884 -7.517 -0.198 1.00 0.00 H new ATOM 0 HA PHE A 29 5.669 -5.221 -0.176 1.00 0.00 H new ATOM 0 HB2 PHE A 29 3.747 -3.765 0.665 1.00 0.00 H new ATOM 0 HB3 PHE A 29 3.655 -4.146 -1.043 1.00 0.00 H new ATOM 0 HD1 PHE A 29 2.390 -5.302 2.257 1.00 0.00 H new ATOM 0 HD2 PHE A 29 1.705 -5.076 -1.907 1.00 0.00 H new ATOM 0 HE1 PHE A 29 0.087 -6.218 2.587 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -0.598 -5.992 -1.579 1.00 0.00 H new ATOM 0 HZ PHE A 29 -1.379 -6.552 0.664 1.00 0.00 H new ATOM 431 N PHE A 30 5.112 -5.024 2.427 1.00 0.00 N ATOM 432 CA PHE A 30 5.234 -5.255 3.856 1.00 0.00 C ATOM 433 C PHE A 30 4.130 -4.525 4.625 1.00 0.00 C ATOM 434 O PHE A 30 3.775 -3.397 4.288 1.00 0.00 O ATOM 435 CB PHE A 30 6.592 -4.697 4.285 1.00 0.00 C ATOM 436 CG PHE A 30 7.788 -5.450 3.699 1.00 0.00 C ATOM 437 CD1 PHE A 30 7.932 -6.782 3.930 1.00 0.00 C ATOM 438 CD2 PHE A 30 8.706 -4.787 2.946 1.00 0.00 C ATOM 439 CE1 PHE A 30 9.041 -7.482 3.386 1.00 0.00 C ATOM 440 CE2 PHE A 30 9.816 -5.486 2.401 1.00 0.00 C ATOM 441 CZ PHE A 30 9.960 -6.819 2.633 1.00 0.00 C ATOM 0 H PHE A 30 5.294 -4.064 2.133 1.00 0.00 H new ATOM 0 HA PHE A 30 5.146 -6.320 4.070 1.00 0.00 H new ATOM 0 HB2 PHE A 30 6.654 -3.650 3.987 1.00 0.00 H new ATOM 0 HB3 PHE A 30 6.657 -4.723 5.373 1.00 0.00 H new ATOM 0 HD1 PHE A 30 7.202 -7.308 4.528 1.00 0.00 H new ATOM 0 HD2 PHE A 30 8.591 -3.729 2.762 1.00 0.00 H new ATOM 0 HE1 PHE A 30 9.155 -8.540 3.570 1.00 0.00 H new ATOM 0 HE2 PHE A 30 10.545 -4.960 1.803 1.00 0.00 H new ATOM 0 HZ PHE A 30 10.804 -7.351 2.219 1.00 0.00 H new ATOM 451 N SER A 31 3.619 -5.200 5.645 1.00 0.00 N ATOM 452 CA SER A 31 2.563 -4.630 6.465 1.00 0.00 C ATOM 453 C SER A 31 3.168 -3.912 7.673 1.00 0.00 C ATOM 454 O SER A 31 3.998 -4.477 8.383 1.00 0.00 O ATOM 455 CB SER A 31 1.580 -5.709 6.925 1.00 0.00 C ATOM 456 OG SER A 31 0.624 -6.025 5.917 1.00 0.00 O ATOM 0 H SER A 31 3.916 -6.136 5.922 1.00 0.00 H new ATOM 0 HA SER A 31 2.012 -3.909 5.861 1.00 0.00 H new ATOM 0 HB2 SER A 31 2.131 -6.609 7.197 1.00 0.00 H new ATOM 0 HB3 SER A 31 1.062 -5.369 7.822 1.00 0.00 H new ATOM 0 HG SER A 31 0.016 -6.718 6.249 1.00 0.00 H new ATOM 462 N VAL A 32 2.728 -2.678 7.869 1.00 0.00 N ATOM 463 CA VAL A 32 3.216 -1.877 8.979 1.00 0.00 C ATOM 464 C VAL A 32 2.028 -1.379 9.804 1.00 0.00 C ATOM 465 O VAL A 32 1.098 -0.783 9.262 1.00 0.00 O ATOM 466 CB VAL A 32 4.099 -0.742 8.457 1.00 0.00 C ATOM 467 CG1 VAL A 32 4.454 0.237 9.578 1.00 0.00 C ATOM 468 CG2 VAL A 32 5.361 -1.292 7.789 1.00 0.00 C ATOM 0 H VAL A 32 2.039 -2.213 7.278 1.00 0.00 H new ATOM 0 HA VAL A 32 3.840 -2.479 9.639 1.00 0.00 H new ATOM 0 HB VAL A 32 3.532 -0.196 7.703 1.00 0.00 H new ATOM 0 HG11 VAL A 32 5.082 1.034 9.180 1.00 0.00 H new ATOM 0 HG12 VAL A 32 3.540 0.666 9.989 1.00 0.00 H new ATOM 0 HG13 VAL A 32 4.993 -0.291 10.365 1.00 0.00 H new ATOM 0 HG21 VAL A 32 5.971 -0.465 7.427 1.00 0.00 H new ATOM 0 HG22 VAL A 32 5.932 -1.874 8.513 1.00 0.00 H new ATOM 0 HG23 VAL A 32 5.080 -1.930 6.951 1.00 0.00 H new ATOM 478 N PHE A 33 2.097 -1.642 11.101 1.00 0.00 N ATOM 479 CA PHE A 33 1.039 -1.228 12.006 1.00 0.00 C ATOM 480 C PHE A 33 1.365 0.121 12.650 1.00 0.00 C ATOM 481 O PHE A 33 2.396 0.267 13.305 1.00 0.00 O ATOM 482 CB PHE A 33 0.943 -2.293 13.100 1.00 0.00 C ATOM 483 CG PHE A 33 0.947 -3.729 12.572 1.00 0.00 C ATOM 484 CD1 PHE A 33 -0.101 -4.186 11.837 1.00 0.00 C ATOM 485 CD2 PHE A 33 2.000 -4.549 12.839 1.00 0.00 C ATOM 486 CE1 PHE A 33 -0.097 -5.519 11.347 1.00 0.00 C ATOM 487 CE2 PHE A 33 2.003 -5.882 12.350 1.00 0.00 C ATOM 488 CZ PHE A 33 0.955 -6.339 11.614 1.00 0.00 C ATOM 0 H PHE A 33 2.870 -2.137 11.546 1.00 0.00 H new ATOM 0 HA PHE A 33 0.102 -1.122 11.459 1.00 0.00 H new ATOM 0 HB2 PHE A 33 1.778 -2.168 13.789 1.00 0.00 H new ATOM 0 HB3 PHE A 33 0.030 -2.130 13.673 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -0.937 -3.535 11.626 1.00 0.00 H new ATOM 0 HD2 PHE A 33 2.833 -4.186 13.423 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -0.929 -5.882 10.762 1.00 0.00 H new ATOM 0 HE2 PHE A 33 2.838 -6.533 12.563 1.00 0.00 H new ATOM 0 HZ PHE A 33 0.958 -7.353 11.242 1.00 0.00 H new ATOM 498 N ILE A 34 0.467 1.072 12.442 1.00 0.00 N ATOM 499 CA ILE A 34 0.646 2.404 12.995 1.00 0.00 C ATOM 500 C ILE A 34 0.330 2.377 14.492 1.00 0.00 C ATOM 501 O ILE A 34 0.717 3.284 15.228 1.00 0.00 O ATOM 502 CB ILE A 34 -0.180 3.425 12.211 1.00 0.00 C ATOM 503 CG1 ILE A 34 -1.662 3.333 12.581 1.00 0.00 C ATOM 504 CG2 ILE A 34 0.045 3.273 10.705 1.00 0.00 C ATOM 505 CD1 ILE A 34 -2.247 4.720 12.853 1.00 0.00 C ATOM 0 H ILE A 34 -0.387 0.947 11.898 1.00 0.00 H new ATOM 0 HA ILE A 34 1.684 2.722 12.893 1.00 0.00 H new ATOM 0 HB ILE A 34 0.160 4.423 12.488 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.213 2.854 11.772 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.782 2.705 13.464 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -0.554 4.011 10.171 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.100 3.428 10.477 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.250 2.271 10.392 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.301 4.626 13.114 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.709 5.186 13.679 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -2.148 5.338 11.961 1.00 0.00 H new ATOM 517 N ASP A 35 -0.369 1.328 14.898 1.00 0.00 N ATOM 518 CA ASP A 35 -0.741 1.171 16.294 1.00 0.00 C ATOM 519 C ASP A 35 0.495 0.777 17.105 1.00 0.00 C ATOM 520 O ASP A 35 0.671 -0.391 17.448 1.00 0.00 O ATOM 521 CB ASP A 35 -1.789 0.069 16.464 1.00 0.00 C ATOM 522 CG ASP A 35 -2.701 0.227 17.682 1.00 0.00 C ATOM 523 OD1 ASP A 35 -2.266 0.912 18.632 1.00 0.00 O ATOM 524 OD2 ASP A 35 -3.814 -0.341 17.635 1.00 0.00 O ATOM 0 H ASP A 35 -0.688 0.578 14.285 1.00 0.00 H new ATOM 0 HA ASP A 35 -1.154 2.118 16.642 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -2.408 0.035 15.567 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -1.277 -0.891 16.534 1.00 0.00 H new ATOM 529 N ASP A 36 1.319 1.775 17.389 1.00 0.00 N ATOM 530 CA ASP A 36 2.534 1.548 18.154 1.00 0.00 C ATOM 531 C ASP A 36 3.411 2.800 18.094 1.00 0.00 C ATOM 532 O ASP A 36 4.111 3.119 19.054 1.00 0.00 O ATOM 533 CB ASP A 36 3.337 0.380 17.578 1.00 0.00 C ATOM 534 CG ASP A 36 3.483 -0.825 18.509 1.00 0.00 C ATOM 535 OD1 ASP A 36 3.216 -0.646 19.717 1.00 0.00 O ATOM 536 OD2 ASP A 36 3.858 -1.900 17.991 1.00 0.00 O ATOM 0 H ASP A 36 1.169 2.743 17.103 1.00 0.00 H new ATOM 0 HA ASP A 36 2.248 1.318 19.180 1.00 0.00 H new ATOM 0 HB2 ASP A 36 2.860 0.051 16.655 1.00 0.00 H new ATOM 0 HB3 ASP A 36 4.332 0.738 17.313 1.00 0.00 H new ATOM 541 N ASP A 37 3.344 3.476 16.956 1.00 0.00 N ATOM 542 CA ASP A 37 4.124 4.687 16.758 1.00 0.00 C ATOM 543 C ASP A 37 3.188 5.897 16.761 1.00 0.00 C ATOM 544 O ASP A 37 2.584 6.222 15.740 1.00 0.00 O ATOM 545 CB ASP A 37 4.855 4.657 15.414 1.00 0.00 C ATOM 546 CG ASP A 37 6.185 3.902 15.418 1.00 0.00 C ATOM 547 OD1 ASP A 37 7.046 4.273 16.244 1.00 0.00 O ATOM 548 OD2 ASP A 37 6.310 2.970 14.594 1.00 0.00 O ATOM 0 H ASP A 37 2.762 3.209 16.162 1.00 0.00 H new ATOM 0 HA ASP A 37 4.854 4.754 17.564 1.00 0.00 H new ATOM 0 HB2 ASP A 37 4.199 4.203 14.671 1.00 0.00 H new ATOM 0 HB3 ASP A 37 5.038 5.683 15.094 1.00 0.00 H new ATOM 553 N ALA A 38 3.097 6.532 17.920 1.00 0.00 N ATOM 554 CA ALA A 38 2.245 7.699 18.070 1.00 0.00 C ATOM 555 C ALA A 38 2.532 8.684 16.934 1.00 0.00 C ATOM 556 O ALA A 38 1.621 9.338 16.430 1.00 0.00 O ATOM 557 CB ALA A 38 2.467 8.320 19.450 1.00 0.00 C ATOM 0 H ALA A 38 3.600 6.260 18.765 1.00 0.00 H new ATOM 0 HA ALA A 38 1.194 7.418 18.005 1.00 0.00 H new ATOM 0 HB1 ALA A 38 1.828 9.196 19.562 1.00 0.00 H new ATOM 0 HB2 ALA A 38 2.221 7.590 20.221 1.00 0.00 H new ATOM 0 HB3 ALA A 38 3.511 8.618 19.551 1.00 0.00 H new ATOM 563 N ALA A 39 3.803 8.757 16.566 1.00 0.00 N ATOM 564 CA ALA A 39 4.222 9.651 15.499 1.00 0.00 C ATOM 565 C ALA A 39 3.448 9.314 14.223 1.00 0.00 C ATOM 566 O ALA A 39 2.960 10.208 13.534 1.00 0.00 O ATOM 567 CB ALA A 39 5.736 9.543 15.308 1.00 0.00 C ATOM 0 H ALA A 39 4.556 8.212 16.987 1.00 0.00 H new ATOM 0 HA ALA A 39 3.998 10.686 15.756 1.00 0.00 H new ATOM 0 HB1 ALA A 39 6.051 10.213 14.508 1.00 0.00 H new ATOM 0 HB2 ALA A 39 6.240 9.821 16.234 1.00 0.00 H new ATOM 0 HB3 ALA A 39 5.997 8.518 15.046 1.00 0.00 H new ATOM 573 N LEU A 40 3.358 8.021 13.948 1.00 0.00 N ATOM 574 CA LEU A 40 2.652 7.554 12.767 1.00 0.00 C ATOM 575 C LEU A 40 1.147 7.742 12.971 1.00 0.00 C ATOM 576 O LEU A 40 0.423 8.052 12.027 1.00 0.00 O ATOM 577 CB LEU A 40 3.053 6.115 12.436 1.00 0.00 C ATOM 578 CG LEU A 40 4.530 5.890 12.106 1.00 0.00 C ATOM 579 CD1 LEU A 40 4.913 4.419 12.283 1.00 0.00 C ATOM 580 CD2 LEU A 40 4.863 6.404 10.704 1.00 0.00 C ATOM 0 H LEU A 40 3.762 7.282 14.523 1.00 0.00 H new ATOM 0 HA LEU A 40 2.933 8.146 11.896 1.00 0.00 H new ATOM 0 HB2 LEU A 40 2.790 5.481 13.283 1.00 0.00 H new ATOM 0 HB3 LEU A 40 2.456 5.778 11.588 1.00 0.00 H new ATOM 0 HG LEU A 40 5.129 6.466 12.811 1.00 0.00 H new ATOM 0 HD11 LEU A 40 5.968 4.286 12.042 1.00 0.00 H new ATOM 0 HD12 LEU A 40 4.736 4.119 13.316 1.00 0.00 H new ATOM 0 HD13 LEU A 40 4.308 3.803 11.617 1.00 0.00 H new ATOM 0 HD21 LEU A 40 5.919 6.232 10.495 1.00 0.00 H new ATOM 0 HD22 LEU A 40 4.256 5.875 9.969 1.00 0.00 H new ATOM 0 HD23 LEU A 40 4.651 7.472 10.648 1.00 0.00 H new ATOM 592 N GLU A 41 0.721 7.546 14.211 1.00 0.00 N ATOM 593 CA GLU A 41 -0.684 7.690 14.551 1.00 0.00 C ATOM 594 C GLU A 41 -1.127 9.143 14.373 1.00 0.00 C ATOM 595 O GLU A 41 -2.177 9.409 13.789 1.00 0.00 O ATOM 596 CB GLU A 41 -0.955 7.205 15.976 1.00 0.00 C ATOM 597 CG GLU A 41 -0.915 5.677 16.052 1.00 0.00 C ATOM 598 CD GLU A 41 -2.325 5.098 16.186 1.00 0.00 C ATOM 599 OE1 GLU A 41 -3.247 5.705 15.600 1.00 0.00 O ATOM 600 OE2 GLU A 41 -2.450 4.060 16.873 1.00 0.00 O ATOM 0 H GLU A 41 1.325 7.289 14.992 1.00 0.00 H new ATOM 0 HA GLU A 41 -1.268 7.067 13.873 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -0.213 7.626 16.655 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -1.930 7.564 16.307 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -0.437 5.277 15.158 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -0.308 5.367 16.903 1.00 0.00 H new ATOM 607 N SER A 42 -0.305 10.047 14.886 1.00 0.00 N ATOM 608 CA SER A 42 -0.599 11.466 14.791 1.00 0.00 C ATOM 609 C SER A 42 -0.389 11.949 13.355 1.00 0.00 C ATOM 610 O SER A 42 -1.040 12.895 12.912 1.00 0.00 O ATOM 611 CB SER A 42 0.271 12.275 15.755 1.00 0.00 C ATOM 612 OG SER A 42 -0.508 13.122 16.595 1.00 0.00 O ATOM 0 H SER A 42 0.565 9.823 15.369 1.00 0.00 H new ATOM 0 HA SER A 42 -1.642 11.618 15.070 1.00 0.00 H new ATOM 0 HB2 SER A 42 0.858 11.594 16.371 1.00 0.00 H new ATOM 0 HB3 SER A 42 0.977 12.879 15.186 1.00 0.00 H new ATOM 0 HG SER A 42 0.084 13.620 17.197 1.00 0.00 H new ATOM 618 N ALA A 43 0.522 11.278 12.666 1.00 0.00 N ATOM 619 CA ALA A 43 0.826 11.627 11.288 1.00 0.00 C ATOM 620 C ALA A 43 -0.306 11.141 10.382 1.00 0.00 C ATOM 621 O ALA A 43 -0.717 11.848 9.463 1.00 0.00 O ATOM 622 CB ALA A 43 2.181 11.033 10.898 1.00 0.00 C ATOM 0 H ALA A 43 1.060 10.494 13.036 1.00 0.00 H new ATOM 0 HA ALA A 43 0.899 12.708 11.173 1.00 0.00 H new ATOM 0 HB1 ALA A 43 2.409 11.295 9.865 1.00 0.00 H new ATOM 0 HB2 ALA A 43 2.955 11.432 11.553 1.00 0.00 H new ATOM 0 HB3 ALA A 43 2.145 9.948 10.998 1.00 0.00 H new ATOM 628 N TYR A 44 -0.779 9.938 10.672 1.00 0.00 N ATOM 629 CA TYR A 44 -1.856 9.349 9.895 1.00 0.00 C ATOM 630 C TYR A 44 -3.170 9.363 10.679 1.00 0.00 C ATOM 631 O TYR A 44 -4.059 10.164 10.394 1.00 0.00 O ATOM 632 CB TYR A 44 -1.446 7.898 9.637 1.00 0.00 C ATOM 633 CG TYR A 44 -0.334 7.741 8.598 1.00 0.00 C ATOM 634 CD1 TYR A 44 -0.350 8.506 7.449 1.00 0.00 C ATOM 635 CD2 TYR A 44 0.685 6.834 8.808 1.00 0.00 C ATOM 636 CE1 TYR A 44 0.696 8.358 6.471 1.00 0.00 C ATOM 637 CE2 TYR A 44 1.731 6.686 7.830 1.00 0.00 C ATOM 638 CZ TYR A 44 1.685 7.455 6.710 1.00 0.00 C ATOM 639 OH TYR A 44 2.673 7.316 5.786 1.00 0.00 O ATOM 0 H TYR A 44 -0.436 9.355 11.435 1.00 0.00 H new ATOM 0 HA TYR A 44 -2.014 9.909 8.973 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -1.118 7.452 10.576 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -2.320 7.338 9.306 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -1.147 9.216 7.284 1.00 0.00 H new ATOM 0 HD2 TYR A 44 0.698 6.235 9.707 1.00 0.00 H new ATOM 0 HE1 TYR A 44 0.696 8.950 5.568 1.00 0.00 H new ATOM 0 HE2 TYR A 44 2.534 5.980 7.983 1.00 0.00 H new ATOM 0 HH TYR A 44 3.044 6.410 5.837 1.00 0.00 H new ATOM 649 N GLY A 45 -3.251 8.468 11.653 1.00 0.00 N ATOM 650 CA GLY A 45 -4.441 8.368 12.480 1.00 0.00 C ATOM 651 C GLY A 45 -5.653 7.944 11.648 1.00 0.00 C ATOM 652 O GLY A 45 -6.099 6.801 11.732 1.00 0.00 O ATOM 0 H GLY A 45 -2.512 7.806 11.888 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -4.273 7.646 13.279 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -4.640 9.329 12.955 1.00 0.00 H new ATOM 656 N LEU A 46 -6.151 8.889 10.864 1.00 0.00 N ATOM 657 CA LEU A 46 -7.303 8.628 10.017 1.00 0.00 C ATOM 658 C LEU A 46 -6.825 8.120 8.656 1.00 0.00 C ATOM 659 O LEU A 46 -7.533 7.368 7.987 1.00 0.00 O ATOM 660 CB LEU A 46 -8.196 9.867 9.932 1.00 0.00 C ATOM 661 CG LEU A 46 -9.385 9.905 10.894 1.00 0.00 C ATOM 662 CD1 LEU A 46 -10.371 8.775 10.592 1.00 0.00 C ATOM 663 CD2 LEU A 46 -8.913 9.880 12.350 1.00 0.00 C ATOM 0 H LEU A 46 -5.778 9.836 10.797 1.00 0.00 H new ATOM 0 HA LEU A 46 -7.925 7.844 10.450 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -7.580 10.748 10.113 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -8.576 9.947 8.913 1.00 0.00 H new ATOM 0 HG LEU A 46 -9.916 10.845 10.743 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -11.207 8.825 11.290 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -10.743 8.879 9.573 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -9.867 7.814 10.698 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -9.778 9.908 13.013 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -8.345 8.968 12.533 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -8.280 10.746 12.542 1.00 0.00 H new ATOM 675 N ARG A 47 -5.628 8.549 8.286 1.00 0.00 N ATOM 676 CA ARG A 47 -5.047 8.147 7.016 1.00 0.00 C ATOM 677 C ARG A 47 -4.183 6.897 7.200 1.00 0.00 C ATOM 678 O ARG A 47 -3.127 6.772 6.583 1.00 0.00 O ATOM 679 CB ARG A 47 -4.191 9.267 6.422 1.00 0.00 C ATOM 680 CG ARG A 47 -5.015 10.541 6.226 1.00 0.00 C ATOM 681 CD ARG A 47 -4.533 11.655 7.158 1.00 0.00 C ATOM 682 NE ARG A 47 -4.447 12.933 6.417 1.00 0.00 N ATOM 683 CZ ARG A 47 -4.416 14.139 7.001 1.00 0.00 C ATOM 684 NH1 ARG A 47 -4.463 14.238 8.337 1.00 0.00 N ATOM 685 NH2 ARG A 47 -4.338 15.245 6.249 1.00 0.00 N ATOM 0 H ARG A 47 -5.044 9.172 8.844 1.00 0.00 H new ATOM 0 HA ARG A 47 -5.866 7.930 6.331 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -3.347 9.473 7.081 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -3.778 8.946 5.466 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -4.940 10.871 5.190 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -6.067 10.331 6.418 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -5.218 11.758 7.999 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -3.558 11.398 7.571 1.00 0.00 H new ATOM 0 HE ARG A 47 -4.409 12.894 5.398 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -4.522 13.396 8.909 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -4.439 15.156 8.782 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -4.302 15.169 5.232 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -4.314 16.163 6.693 1.00 0.00 H new ATOM 699 N VAL A 48 -4.665 6.004 8.052 1.00 0.00 N ATOM 700 CA VAL A 48 -3.951 4.768 8.324 1.00 0.00 C ATOM 701 C VAL A 48 -3.630 4.067 7.003 1.00 0.00 C ATOM 702 O VAL A 48 -2.492 3.665 6.770 1.00 0.00 O ATOM 703 CB VAL A 48 -4.763 3.895 9.283 1.00 0.00 C ATOM 704 CG1 VAL A 48 -4.669 2.418 8.892 1.00 0.00 C ATOM 705 CG2 VAL A 48 -4.317 4.108 10.730 1.00 0.00 C ATOM 0 H VAL A 48 -5.541 6.112 8.563 1.00 0.00 H new ATOM 0 HA VAL A 48 -3.003 4.976 8.819 1.00 0.00 H new ATOM 0 HB VAL A 48 -5.808 4.196 9.207 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -5.255 1.819 9.589 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -5.058 2.283 7.883 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -3.627 2.098 8.925 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -4.910 3.476 11.390 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -3.263 3.847 10.828 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -4.459 5.153 11.004 1.00 0.00 H new ATOM 715 N PRO A 49 -4.682 3.940 6.150 1.00 0.00 N ATOM 716 CA PRO A 49 -4.523 3.294 4.858 1.00 0.00 C ATOM 717 C PRO A 49 -3.792 4.210 3.874 1.00 0.00 C ATOM 718 O PRO A 49 -4.406 4.767 2.965 1.00 0.00 O ATOM 719 CB PRO A 49 -5.936 2.952 4.413 1.00 0.00 C ATOM 720 CG PRO A 49 -6.859 3.828 5.245 1.00 0.00 C ATOM 721 CD PRO A 49 -6.044 4.405 6.392 1.00 0.00 C ATOM 0 HA PRO A 49 -3.907 2.396 4.909 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -6.068 3.146 3.349 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -6.151 1.895 4.573 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -7.279 4.628 4.635 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -7.697 3.245 5.627 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -6.094 5.494 6.405 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -6.416 4.057 7.356 1.00 0.00 H new ATOM 729 N VAL A 50 -2.491 4.336 4.088 1.00 0.00 N ATOM 730 CA VAL A 50 -1.669 5.174 3.231 1.00 0.00 C ATOM 731 C VAL A 50 -0.637 4.304 2.512 1.00 0.00 C ATOM 732 O VAL A 50 0.101 3.554 3.149 1.00 0.00 O ATOM 733 CB VAL A 50 -1.034 6.299 4.053 1.00 0.00 C ATOM 734 CG1 VAL A 50 0.219 6.841 3.362 1.00 0.00 C ATOM 735 CG2 VAL A 50 -2.042 7.418 4.320 1.00 0.00 C ATOM 0 H VAL A 50 -1.985 3.872 4.842 1.00 0.00 H new ATOM 0 HA VAL A 50 -2.280 5.653 2.466 1.00 0.00 H new ATOM 0 HB VAL A 50 -0.733 5.884 5.015 1.00 0.00 H new ATOM 0 HG11 VAL A 50 0.651 7.639 3.966 1.00 0.00 H new ATOM 0 HG12 VAL A 50 0.947 6.038 3.247 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -0.047 7.233 2.380 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -1.566 8.205 4.906 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -2.388 7.830 3.372 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -2.892 7.018 4.873 1.00 0.00 H new ATOM 745 N LEU A 51 -0.618 4.432 1.193 1.00 0.00 N ATOM 746 CA LEU A 51 0.311 3.666 0.380 1.00 0.00 C ATOM 747 C LEU A 51 1.556 4.512 0.102 1.00 0.00 C ATOM 748 O LEU A 51 1.464 5.578 -0.505 1.00 0.00 O ATOM 749 CB LEU A 51 -0.380 3.155 -0.886 1.00 0.00 C ATOM 750 CG LEU A 51 -0.298 1.647 -1.133 1.00 0.00 C ATOM 751 CD1 LEU A 51 -1.013 1.264 -2.430 1.00 0.00 C ATOM 752 CD2 LEU A 51 1.155 1.168 -1.116 1.00 0.00 C ATOM 0 H LEU A 51 -1.231 5.055 0.667 1.00 0.00 H new ATOM 0 HA LEU A 51 0.642 2.776 0.916 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -1.431 3.439 -0.842 1.00 0.00 H new ATOM 0 HB3 LEU A 51 0.053 3.668 -1.745 1.00 0.00 H new ATOM 0 HG LEU A 51 -0.815 1.138 -0.319 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -0.940 0.187 -2.582 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -2.063 1.551 -2.365 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -0.547 1.781 -3.269 1.00 0.00 H new ATOM 0 HD21 LEU A 51 1.186 0.093 -1.294 1.00 0.00 H new ATOM 0 HD22 LEU A 51 1.716 1.681 -1.897 1.00 0.00 H new ATOM 0 HD23 LEU A 51 1.599 1.388 -0.145 1.00 0.00 H new ATOM 764 N ARG A 52 2.691 4.005 0.560 1.00 0.00 N ATOM 765 CA ARG A 52 3.952 4.700 0.369 1.00 0.00 C ATOM 766 C ARG A 52 4.881 3.877 -0.526 1.00 0.00 C ATOM 767 O ARG A 52 4.658 2.684 -0.728 1.00 0.00 O ATOM 768 CB ARG A 52 4.645 4.963 1.707 1.00 0.00 C ATOM 769 CG ARG A 52 5.033 3.650 2.391 1.00 0.00 C ATOM 770 CD ARG A 52 6.381 3.781 3.103 1.00 0.00 C ATOM 771 NE ARG A 52 7.439 3.117 2.309 1.00 0.00 N ATOM 772 CZ ARG A 52 8.749 3.362 2.450 1.00 0.00 C ATOM 773 NH1 ARG A 52 9.170 4.257 3.355 1.00 0.00 N ATOM 774 NH2 ARG A 52 9.638 2.713 1.686 1.00 0.00 N ATOM 0 H ARG A 52 2.763 3.121 1.063 1.00 0.00 H new ATOM 0 HA ARG A 52 3.735 5.656 -0.108 1.00 0.00 H new ATOM 0 HB2 ARG A 52 5.536 5.570 1.546 1.00 0.00 H new ATOM 0 HB3 ARG A 52 3.983 5.534 2.358 1.00 0.00 H new ATOM 0 HG2 ARG A 52 4.264 3.369 3.110 1.00 0.00 H new ATOM 0 HG3 ARG A 52 5.085 2.851 1.651 1.00 0.00 H new ATOM 0 HD2 ARG A 52 6.627 4.834 3.243 1.00 0.00 H new ATOM 0 HD3 ARG A 52 6.323 3.332 4.095 1.00 0.00 H new ATOM 0 HE ARG A 52 7.153 2.430 1.611 1.00 0.00 H new ATOM 0 HH11 ARG A 52 8.493 4.751 3.936 1.00 0.00 H new ATOM 0 HH12 ARG A 52 10.167 4.443 3.462 1.00 0.00 H new ATOM 0 HH21 ARG A 52 9.318 2.032 0.997 1.00 0.00 H new ATOM 0 HH22 ARG A 52 10.635 2.900 1.793 1.00 0.00 H new ATOM 788 N ASP A 53 5.904 4.547 -1.037 1.00 0.00 N ATOM 789 CA ASP A 53 6.868 3.892 -1.905 1.00 0.00 C ATOM 790 C ASP A 53 8.279 4.131 -1.365 1.00 0.00 C ATOM 791 O ASP A 53 8.474 4.954 -0.471 1.00 0.00 O ATOM 792 CB ASP A 53 6.803 4.458 -3.325 1.00 0.00 C ATOM 793 CG ASP A 53 6.115 3.555 -4.351 1.00 0.00 C ATOM 794 OD1 ASP A 53 4.866 3.514 -4.324 1.00 0.00 O ATOM 795 OD2 ASP A 53 6.854 2.925 -5.139 1.00 0.00 O ATOM 0 H ASP A 53 6.086 5.536 -0.867 1.00 0.00 H new ATOM 0 HA ASP A 53 6.632 2.828 -1.929 1.00 0.00 H new ATOM 0 HB2 ASP A 53 6.279 5.413 -3.295 1.00 0.00 H new ATOM 0 HB3 ASP A 53 7.818 4.661 -3.666 1.00 0.00 H new ATOM 800 N PRO A 54 9.252 3.378 -1.944 1.00 0.00 N ATOM 801 CA PRO A 54 10.639 3.499 -1.530 1.00 0.00 C ATOM 802 C PRO A 54 11.263 4.786 -2.075 1.00 0.00 C ATOM 803 O PRO A 54 12.191 5.331 -1.479 1.00 0.00 O ATOM 804 CB PRO A 54 11.317 2.243 -2.052 1.00 0.00 C ATOM 805 CG PRO A 54 10.400 1.692 -3.132 1.00 0.00 C ATOM 806 CD PRO A 54 9.057 2.394 -3.005 1.00 0.00 C ATOM 0 HA PRO A 54 10.750 3.575 -0.448 1.00 0.00 H new ATOM 0 HB2 PRO A 54 12.303 2.471 -2.456 1.00 0.00 H new ATOM 0 HB3 PRO A 54 11.460 1.516 -1.253 1.00 0.00 H new ATOM 0 HG2 PRO A 54 10.828 1.862 -4.120 1.00 0.00 H new ATOM 0 HG3 PRO A 54 10.280 0.615 -3.018 1.00 0.00 H new ATOM 0 HD2 PRO A 54 8.770 2.873 -3.941 1.00 0.00 H new ATOM 0 HD3 PRO A 54 8.265 1.690 -2.751 1.00 0.00 H new ATOM 862 N GLU A 58 3.762 8.862 -1.681 1.00 0.00 N ATOM 863 CA GLU A 58 2.620 8.135 -1.153 1.00 0.00 C ATOM 864 C GLU A 58 1.367 8.447 -1.973 1.00 0.00 C ATOM 865 O GLU A 58 1.355 9.394 -2.759 1.00 0.00 O ATOM 866 CB GLU A 58 2.402 8.458 0.327 1.00 0.00 C ATOM 867 CG GLU A 58 2.569 9.955 0.592 1.00 0.00 C ATOM 868 CD GLU A 58 1.373 10.745 0.056 1.00 0.00 C ATOM 869 OE1 GLU A 58 0.236 10.284 0.295 1.00 0.00 O ATOM 870 OE2 GLU A 58 1.624 11.791 -0.582 1.00 0.00 O ATOM 0 HA GLU A 58 2.825 7.067 -1.232 1.00 0.00 H new ATOM 0 HB2 GLU A 58 1.404 8.141 0.629 1.00 0.00 H new ATOM 0 HB3 GLU A 58 3.112 7.896 0.934 1.00 0.00 H new ATOM 0 HG2 GLU A 58 2.673 10.129 1.663 1.00 0.00 H new ATOM 0 HG3 GLU A 58 3.485 10.311 0.121 1.00 0.00 H new ATOM 877 N LEU A 59 0.343 7.633 -1.762 1.00 0.00 N ATOM 878 CA LEU A 59 -0.912 7.811 -2.473 1.00 0.00 C ATOM 879 C LEU A 59 -2.054 7.926 -1.461 1.00 0.00 C ATOM 880 O LEU A 59 -2.013 7.304 -0.400 1.00 0.00 O ATOM 881 CB LEU A 59 -1.110 6.693 -3.498 1.00 0.00 C ATOM 882 CG LEU A 59 -2.278 6.873 -4.470 1.00 0.00 C ATOM 883 CD1 LEU A 59 -2.033 8.055 -5.409 1.00 0.00 C ATOM 884 CD2 LEU A 59 -2.557 5.579 -5.237 1.00 0.00 C ATOM 0 H LEU A 59 0.357 6.849 -1.109 1.00 0.00 H new ATOM 0 HA LEU A 59 -0.897 8.738 -3.046 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -0.193 6.592 -4.078 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -1.252 5.755 -2.961 1.00 0.00 H new ATOM 0 HG LEU A 59 -3.172 7.103 -3.891 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -2.878 8.161 -6.089 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -1.922 8.968 -4.824 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -1.124 7.880 -5.984 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -3.392 5.734 -5.921 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -1.671 5.294 -5.804 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -2.808 4.786 -4.533 1.00 0.00 H new ATOM 896 N ASP A 60 -3.045 8.726 -1.824 1.00 0.00 N ATOM 897 CA ASP A 60 -4.196 8.931 -0.961 1.00 0.00 C ATOM 898 C ASP A 60 -4.825 7.577 -0.626 1.00 0.00 C ATOM 899 O ASP A 60 -4.636 6.604 -1.355 1.00 0.00 O ATOM 900 CB ASP A 60 -5.259 9.787 -1.653 1.00 0.00 C ATOM 901 CG ASP A 60 -5.626 11.079 -0.921 1.00 0.00 C ATOM 902 OD1 ASP A 60 -4.799 11.517 -0.092 1.00 0.00 O ATOM 903 OD2 ASP A 60 -6.726 11.600 -1.206 1.00 0.00 O ATOM 0 H ASP A 60 -3.075 9.240 -2.704 1.00 0.00 H new ATOM 0 HA ASP A 60 -3.854 9.440 -0.060 1.00 0.00 H new ATOM 0 HB2 ASP A 60 -4.905 10.041 -2.652 1.00 0.00 H new ATOM 0 HB3 ASP A 60 -6.162 9.189 -1.777 1.00 0.00 H new ATOM 908 N TRP A 61 -5.559 7.558 0.476 1.00 0.00 N ATOM 909 CA TRP A 61 -6.217 6.339 0.916 1.00 0.00 C ATOM 910 C TRP A 61 -7.245 5.946 -0.146 1.00 0.00 C ATOM 911 O TRP A 61 -7.220 4.826 -0.655 1.00 0.00 O ATOM 912 CB TRP A 61 -6.832 6.518 2.306 1.00 0.00 C ATOM 913 CG TRP A 61 -8.241 5.938 2.442 1.00 0.00 C ATOM 914 CD1 TRP A 61 -9.329 6.527 2.957 1.00 0.00 C ATOM 915 CD2 TRP A 61 -8.673 4.623 2.033 1.00 0.00 C ATOM 916 NE1 TRP A 61 -10.426 5.691 2.911 1.00 0.00 N ATOM 917 CE2 TRP A 61 -10.014 4.496 2.331 1.00 0.00 C ATOM 918 CE3 TRP A 61 -7.954 3.576 1.432 1.00 0.00 C ATOM 919 CZ2 TRP A 61 -10.753 3.337 2.064 1.00 0.00 C ATOM 920 CZ3 TRP A 61 -8.706 2.424 1.171 1.00 0.00 C ATOM 921 CH2 TRP A 61 -10.057 2.280 1.465 1.00 0.00 C ATOM 0 H TRP A 61 -5.713 8.367 1.078 1.00 0.00 H new ATOM 0 HA TRP A 61 -5.496 5.528 1.019 1.00 0.00 H new ATOM 0 HB2 TRP A 61 -6.183 6.045 3.043 1.00 0.00 H new ATOM 0 HB3 TRP A 61 -6.863 7.581 2.544 1.00 0.00 H new ATOM 0 HD1 TRP A 61 -9.345 7.530 3.358 1.00 0.00 H new ATOM 0 HE1 TRP A 61 -11.366 5.909 3.242 1.00 0.00 H new ATOM 0 HE3 TRP A 61 -6.904 3.654 1.190 1.00 0.00 H new ATOM 0 HZ2 TRP A 61 -11.803 3.262 2.307 1.00 0.00 H new ATOM 0 HZ3 TRP A 61 -8.201 1.589 0.709 1.00 0.00 H new ATOM 0 HH2 TRP A 61 -10.567 1.357 1.232 1.00 0.00 H new ATOM 932 N PRO A 62 -8.148 6.914 -0.458 1.00 0.00 N ATOM 933 CA PRO A 62 -9.182 6.680 -1.451 1.00 0.00 C ATOM 934 C PRO A 62 -8.602 6.717 -2.867 1.00 0.00 C ATOM 935 O PRO A 62 -8.107 7.751 -3.312 1.00 0.00 O ATOM 936 CB PRO A 62 -10.217 7.767 -1.205 1.00 0.00 C ATOM 937 CG PRO A 62 -9.508 8.841 -0.397 1.00 0.00 C ATOM 938 CD PRO A 62 -8.207 8.251 0.124 1.00 0.00 C ATOM 0 HA PRO A 62 -9.633 5.691 -1.363 1.00 0.00 H new ATOM 0 HB2 PRO A 62 -10.592 8.170 -2.146 1.00 0.00 H new ATOM 0 HB3 PRO A 62 -11.076 7.373 -0.662 1.00 0.00 H new ATOM 0 HG2 PRO A 62 -9.309 9.716 -1.016 1.00 0.00 H new ATOM 0 HG3 PRO A 62 -10.135 9.172 0.431 1.00 0.00 H new ATOM 0 HD2 PRO A 62 -7.350 8.853 -0.178 1.00 0.00 H new ATOM 0 HD3 PRO A 62 -8.199 8.210 1.213 1.00 0.00 H new ATOM 946 N PHE A 63 -8.683 5.576 -3.535 1.00 0.00 N ATOM 947 CA PHE A 63 -8.172 5.464 -4.890 1.00 0.00 C ATOM 948 C PHE A 63 -8.883 4.346 -5.654 1.00 0.00 C ATOM 949 O PHE A 63 -9.731 3.650 -5.096 1.00 0.00 O ATOM 950 CB PHE A 63 -6.684 5.125 -4.781 1.00 0.00 C ATOM 951 CG PHE A 63 -6.329 4.269 -3.563 1.00 0.00 C ATOM 952 CD1 PHE A 63 -7.152 3.258 -3.179 1.00 0.00 C ATOM 953 CD2 PHE A 63 -5.189 4.521 -2.865 1.00 0.00 C ATOM 954 CE1 PHE A 63 -6.823 2.464 -2.049 1.00 0.00 C ATOM 955 CE2 PHE A 63 -4.859 3.727 -1.734 1.00 0.00 C ATOM 956 CZ PHE A 63 -5.683 2.715 -1.350 1.00 0.00 C ATOM 0 H PHE A 63 -9.095 4.720 -3.163 1.00 0.00 H new ATOM 0 HA PHE A 63 -8.338 6.397 -5.428 1.00 0.00 H new ATOM 0 HB2 PHE A 63 -6.374 4.600 -5.684 1.00 0.00 H new ATOM 0 HB3 PHE A 63 -6.113 6.052 -4.740 1.00 0.00 H new ATOM 0 HD1 PHE A 63 -8.057 3.058 -3.734 1.00 0.00 H new ATOM 0 HD2 PHE A 63 -4.535 5.324 -3.170 1.00 0.00 H new ATOM 0 HE1 PHE A 63 -7.478 1.661 -1.744 1.00 0.00 H new ATOM 0 HE2 PHE A 63 -3.954 3.927 -1.179 1.00 0.00 H new ATOM 0 HZ PHE A 63 -5.432 2.111 -0.491 1.00 0.00 H new ATOM 966 N ASP A 64 -8.513 4.208 -6.919 1.00 0.00 N ATOM 967 CA ASP A 64 -9.106 3.186 -7.765 1.00 0.00 C ATOM 968 C ASP A 64 -8.029 2.175 -8.166 1.00 0.00 C ATOM 969 O ASP A 64 -6.908 2.225 -7.663 1.00 0.00 O ATOM 970 CB ASP A 64 -9.682 3.796 -9.044 1.00 0.00 C ATOM 971 CG ASP A 64 -10.519 5.060 -8.838 1.00 0.00 C ATOM 972 OD1 ASP A 64 -11.061 5.205 -7.721 1.00 0.00 O ATOM 973 OD2 ASP A 64 -10.598 5.852 -9.802 1.00 0.00 O ATOM 0 H ASP A 64 -7.810 4.787 -7.378 1.00 0.00 H new ATOM 0 HA ASP A 64 -9.907 2.705 -7.203 1.00 0.00 H new ATOM 0 HB2 ASP A 64 -8.859 4.029 -9.720 1.00 0.00 H new ATOM 0 HB3 ASP A 64 -10.299 3.047 -9.540 1.00 0.00 H new ATOM 978 N ALA A 65 -8.408 1.282 -9.069 1.00 0.00 N ATOM 979 CA ALA A 65 -7.489 0.262 -9.543 1.00 0.00 C ATOM 980 C ALA A 65 -6.529 0.879 -10.562 1.00 0.00 C ATOM 981 O ALA A 65 -5.316 0.709 -10.460 1.00 0.00 O ATOM 982 CB ALA A 65 -8.283 -0.909 -10.126 1.00 0.00 C ATOM 0 H ALA A 65 -9.339 1.244 -9.484 1.00 0.00 H new ATOM 0 HA ALA A 65 -6.890 -0.127 -8.719 1.00 0.00 H new ATOM 0 HB1 ALA A 65 -7.594 -1.675 -10.482 1.00 0.00 H new ATOM 0 HB2 ALA A 65 -8.928 -1.331 -9.355 1.00 0.00 H new ATOM 0 HB3 ALA A 65 -8.894 -0.556 -10.957 1.00 0.00 H new ATOM 988 N PRO A 66 -7.125 1.603 -11.547 1.00 0.00 N ATOM 989 CA PRO A 66 -6.336 2.247 -12.584 1.00 0.00 C ATOM 990 C PRO A 66 -5.635 3.495 -12.043 1.00 0.00 C ATOM 991 O PRO A 66 -4.649 3.955 -12.617 1.00 0.00 O ATOM 992 CB PRO A 66 -7.326 2.556 -13.696 1.00 0.00 C ATOM 993 CG PRO A 66 -8.703 2.498 -13.056 1.00 0.00 C ATOM 994 CD PRO A 66 -8.560 1.827 -11.700 1.00 0.00 C ATOM 0 HA PRO A 66 -5.528 1.615 -12.953 1.00 0.00 H new ATOM 0 HB2 PRO A 66 -7.136 3.540 -14.126 1.00 0.00 H new ATOM 0 HB3 PRO A 66 -7.241 1.832 -14.507 1.00 0.00 H new ATOM 0 HG2 PRO A 66 -9.114 3.501 -12.944 1.00 0.00 H new ATOM 0 HG3 PRO A 66 -9.394 1.939 -13.687 1.00 0.00 H new ATOM 0 HD2 PRO A 66 -8.949 2.459 -10.902 1.00 0.00 H new ATOM 0 HD3 PRO A 66 -9.114 0.889 -11.662 1.00 0.00 H new ATOM 1002 N ARG A 67 -6.172 4.008 -10.946 1.00 0.00 N ATOM 1003 CA ARG A 67 -5.610 5.194 -10.322 1.00 0.00 C ATOM 1004 C ARG A 67 -4.437 4.812 -9.417 1.00 0.00 C ATOM 1005 O ARG A 67 -3.493 5.585 -9.259 1.00 0.00 O ATOM 1006 CB ARG A 67 -6.664 5.933 -9.494 1.00 0.00 C ATOM 1007 CG ARG A 67 -6.568 7.445 -9.708 1.00 0.00 C ATOM 1008 CD ARG A 67 -7.947 8.101 -9.608 1.00 0.00 C ATOM 1009 NE ARG A 67 -8.168 8.995 -10.766 1.00 0.00 N ATOM 1010 CZ ARG A 67 -9.314 9.645 -11.005 1.00 0.00 C ATOM 1011 NH1 ARG A 67 -10.351 9.505 -10.168 1.00 0.00 N ATOM 1012 NH2 ARG A 67 -9.425 10.435 -12.082 1.00 0.00 N ATOM 0 H ARG A 67 -6.990 3.624 -10.473 1.00 0.00 H new ATOM 0 HA ARG A 67 -5.261 5.853 -11.117 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -7.659 5.585 -9.772 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -6.529 5.702 -8.437 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -5.900 7.880 -8.965 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -6.133 7.651 -10.686 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -8.722 7.335 -9.577 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -8.022 8.669 -8.680 1.00 0.00 H new ATOM 0 HE ARG A 67 -7.399 9.124 -11.424 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -10.267 8.903 -9.349 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -11.224 10.000 -10.350 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -8.636 10.541 -12.720 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -10.298 10.930 -12.264 1.00 0.00 H new ATOM 1026 N LEU A 68 -4.534 3.620 -8.847 1.00 0.00 N ATOM 1027 CA LEU A 68 -3.493 3.126 -7.962 1.00 0.00 C ATOM 1028 C LEU A 68 -2.327 2.596 -8.800 1.00 0.00 C ATOM 1029 O LEU A 68 -1.165 2.815 -8.461 1.00 0.00 O ATOM 1030 CB LEU A 68 -4.064 2.099 -6.983 1.00 0.00 C ATOM 1031 CG LEU A 68 -3.137 1.670 -5.844 1.00 0.00 C ATOM 1032 CD1 LEU A 68 -3.662 2.165 -4.495 1.00 0.00 C ATOM 1033 CD2 LEU A 68 -2.919 0.156 -5.854 1.00 0.00 C ATOM 0 H LEU A 68 -5.318 2.981 -8.981 1.00 0.00 H new ATOM 0 HA LEU A 68 -3.101 3.935 -7.345 1.00 0.00 H new ATOM 0 HB2 LEU A 68 -4.976 2.509 -6.548 1.00 0.00 H new ATOM 0 HB3 LEU A 68 -4.351 1.211 -7.546 1.00 0.00 H new ATOM 0 HG LEU A 68 -2.164 2.135 -6.002 1.00 0.00 H new ATOM 0 HD11 LEU A 68 -2.985 1.847 -3.702 1.00 0.00 H new ATOM 0 HD12 LEU A 68 -3.723 3.253 -4.505 1.00 0.00 H new ATOM 0 HD13 LEU A 68 -4.653 1.748 -4.315 1.00 0.00 H new ATOM 0 HD21 LEU A 68 -2.256 -0.122 -5.034 1.00 0.00 H new ATOM 0 HD22 LEU A 68 -3.877 -0.350 -5.734 1.00 0.00 H new ATOM 0 HD23 LEU A 68 -2.468 -0.140 -6.801 1.00 0.00 H new ATOM 1045 N ARG A 69 -2.678 1.910 -9.877 1.00 0.00 N ATOM 1046 CA ARG A 69 -1.676 1.347 -10.765 1.00 0.00 C ATOM 1047 C ARG A 69 -0.899 2.464 -11.465 1.00 0.00 C ATOM 1048 O ARG A 69 0.328 2.419 -11.538 1.00 0.00 O ATOM 1049 CB ARG A 69 -2.319 0.445 -11.821 1.00 0.00 C ATOM 1050 CG ARG A 69 -1.335 -0.623 -12.303 1.00 0.00 C ATOM 1051 CD ARG A 69 -0.844 -0.315 -13.719 1.00 0.00 C ATOM 1052 NE ARG A 69 -1.230 -1.410 -14.638 1.00 0.00 N ATOM 1053 CZ ARG A 69 -2.437 -1.520 -15.210 1.00 0.00 C ATOM 1054 NH1 ARG A 69 -3.382 -0.604 -14.961 1.00 0.00 N ATOM 1055 NH2 ARG A 69 -2.698 -2.547 -16.030 1.00 0.00 N ATOM 0 H ARG A 69 -3.643 1.731 -10.155 1.00 0.00 H new ATOM 0 HA ARG A 69 -0.995 0.750 -10.159 1.00 0.00 H new ATOM 0 HB2 ARG A 69 -3.205 -0.034 -11.405 1.00 0.00 H new ATOM 0 HB3 ARG A 69 -2.650 1.048 -12.667 1.00 0.00 H new ATOM 0 HG2 ARG A 69 -0.485 -0.674 -11.622 1.00 0.00 H new ATOM 0 HG3 ARG A 69 -1.816 -1.601 -12.285 1.00 0.00 H new ATOM 0 HD2 ARG A 69 -1.270 0.627 -14.064 1.00 0.00 H new ATOM 0 HD3 ARG A 69 0.239 -0.194 -13.719 1.00 0.00 H new ATOM 0 HE ARG A 69 -0.534 -2.125 -14.849 1.00 0.00 H new ATOM 0 HH11 ARG A 69 -3.183 0.177 -14.336 1.00 0.00 H new ATOM 0 HH12 ARG A 69 -4.301 -0.688 -15.396 1.00 0.00 H new ATOM 0 HH21 ARG A 69 -1.978 -3.245 -16.219 1.00 0.00 H new ATOM 0 HH22 ARG A 69 -3.616 -2.631 -16.466 1.00 0.00 H new ATOM 1069 N ALA A 70 -1.645 3.440 -11.961 1.00 0.00 N ATOM 1070 CA ALA A 70 -1.042 4.567 -12.651 1.00 0.00 C ATOM 1071 C ALA A 70 0.004 5.216 -11.742 1.00 0.00 C ATOM 1072 O ALA A 70 1.005 5.747 -12.221 1.00 0.00 O ATOM 1073 CB ALA A 70 -2.134 5.549 -13.078 1.00 0.00 C ATOM 0 H ALA A 70 -2.663 3.473 -11.899 1.00 0.00 H new ATOM 0 HA ALA A 70 -0.532 4.235 -13.555 1.00 0.00 H new ATOM 0 HB1 ALA A 70 -1.681 6.394 -13.596 1.00 0.00 H new ATOM 0 HB2 ALA A 70 -2.834 5.047 -13.746 1.00 0.00 H new ATOM 0 HB3 ALA A 70 -2.667 5.906 -12.197 1.00 0.00 H new ATOM 1079 N TRP A 71 -0.264 5.152 -10.446 1.00 0.00 N ATOM 1080 CA TRP A 71 0.640 5.728 -9.465 1.00 0.00 C ATOM 1081 C TRP A 71 1.847 4.796 -9.332 1.00 0.00 C ATOM 1082 O TRP A 71 2.982 5.257 -9.222 1.00 0.00 O ATOM 1083 CB TRP A 71 -0.076 5.972 -8.136 1.00 0.00 C ATOM 1084 CG TRP A 71 0.827 6.539 -7.038 1.00 0.00 C ATOM 1085 CD1 TRP A 71 1.254 7.801 -6.891 1.00 0.00 C ATOM 1086 CD2 TRP A 71 1.399 5.809 -5.933 1.00 0.00 C ATOM 1087 NE1 TRP A 71 2.056 7.937 -5.776 1.00 0.00 N ATOM 1088 CE2 TRP A 71 2.148 6.687 -5.175 1.00 0.00 C ATOM 1089 CE3 TRP A 71 1.289 4.451 -5.585 1.00 0.00 C ATOM 1090 CZ2 TRP A 71 2.843 6.304 -4.022 1.00 0.00 C ATOM 1091 CZ3 TRP A 71 1.990 4.084 -4.430 1.00 0.00 C ATOM 1092 CH2 TRP A 71 2.747 4.956 -3.656 1.00 0.00 C ATOM 0 H TRP A 71 -1.095 4.710 -10.052 1.00 0.00 H new ATOM 0 HA TRP A 71 0.990 6.708 -9.790 1.00 0.00 H new ATOM 0 HB2 TRP A 71 -0.905 6.660 -8.302 1.00 0.00 H new ATOM 0 HB3 TRP A 71 -0.507 5.033 -7.789 1.00 0.00 H new ATOM 0 HD1 TRP A 71 1.002 8.610 -7.561 1.00 0.00 H new ATOM 0 HE1 TRP A 71 2.500 8.797 -5.453 1.00 0.00 H new ATOM 0 HE3 TRP A 71 0.709 3.747 -6.163 1.00 0.00 H new ATOM 0 HZ2 TRP A 71 3.422 7.010 -3.446 1.00 0.00 H new ATOM 0 HZ3 TRP A 71 1.939 3.051 -4.119 1.00 0.00 H new ATOM 0 HH2 TRP A 71 3.259 4.595 -2.776 1.00 0.00 H new ATOM 1103 N LEU A 72 1.561 3.503 -9.347 1.00 0.00 N ATOM 1104 CA LEU A 72 2.608 2.503 -9.229 1.00 0.00 C ATOM 1105 C LEU A 72 3.702 2.793 -10.258 1.00 0.00 C ATOM 1106 O LEU A 72 4.876 2.902 -9.908 1.00 0.00 O ATOM 1107 CB LEU A 72 2.020 1.095 -9.337 1.00 0.00 C ATOM 1108 CG LEU A 72 1.620 0.432 -8.018 1.00 0.00 C ATOM 1109 CD1 LEU A 72 2.854 -0.022 -7.236 1.00 0.00 C ATOM 1110 CD2 LEU A 72 0.724 1.355 -7.189 1.00 0.00 C ATOM 0 H LEU A 72 0.618 3.124 -9.439 1.00 0.00 H new ATOM 0 HA LEU A 72 3.074 2.554 -8.245 1.00 0.00 H new ATOM 0 HB2 LEU A 72 1.141 1.138 -9.980 1.00 0.00 H new ATOM 0 HB3 LEU A 72 2.749 0.456 -9.836 1.00 0.00 H new ATOM 0 HG LEU A 72 1.038 -0.460 -8.248 1.00 0.00 H new ATOM 0 HD11 LEU A 72 2.541 -0.490 -6.303 1.00 0.00 H new ATOM 0 HD12 LEU A 72 3.418 -0.740 -7.831 1.00 0.00 H new ATOM 0 HD13 LEU A 72 3.483 0.841 -7.016 1.00 0.00 H new ATOM 0 HD21 LEU A 72 0.454 0.859 -6.257 1.00 0.00 H new ATOM 0 HD22 LEU A 72 1.259 2.278 -6.967 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -0.180 1.586 -7.752 1.00 0.00 H new ATOM 1122 N ASP A 73 3.278 2.909 -11.508 1.00 0.00 N ATOM 1123 CA ASP A 73 4.207 3.185 -12.591 1.00 0.00 C ATOM 1124 C ASP A 73 4.933 4.502 -12.312 1.00 0.00 C ATOM 1125 O ASP A 73 6.126 4.628 -12.585 1.00 0.00 O ATOM 1126 CB ASP A 73 3.473 3.323 -13.926 1.00 0.00 C ATOM 1127 CG ASP A 73 3.254 2.011 -14.682 1.00 0.00 C ATOM 1128 OD1 ASP A 73 3.658 0.964 -14.132 1.00 0.00 O ATOM 1129 OD2 ASP A 73 2.688 2.085 -15.794 1.00 0.00 O ATOM 0 H ASP A 73 2.304 2.817 -11.795 1.00 0.00 H new ATOM 0 HA ASP A 73 4.910 2.354 -12.651 1.00 0.00 H new ATOM 0 HB2 ASP A 73 2.503 3.786 -13.744 1.00 0.00 H new ATOM 0 HB3 ASP A 73 4.036 4.003 -14.565 1.00 0.00 H new