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 Set 1.1: A 6 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 44 TYR OH : rot -152:sc= -0.403 USER MOD Single : A 4 THR OG1 : rot -10:sc= 0.313! USER MOD Single : A 7 GLN : amide:sc= -0.156 K(o=-0.16,f=-0.71) USER MOD Single : A 14 CYS SG : rot 180:sc= -0.0343 USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 GLN : amide:sc= -0.022 X(o=-0.022,f=-0.0031) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 28 N LEU A 3 6.308 -2.579 -1.502 1.00 0.00 N ATOM 29 CA LEU A 3 5.480 -1.482 -1.029 1.00 0.00 C ATOM 30 C LEU A 3 5.249 -1.635 0.475 1.00 0.00 C ATOM 31 O LEU A 3 5.775 -2.556 1.098 1.00 0.00 O ATOM 32 CB LEU A 3 4.188 -1.397 -1.844 1.00 0.00 C ATOM 33 CG LEU A 3 4.308 -0.752 -3.227 1.00 0.00 C ATOM 34 CD1 LEU A 3 3.100 -1.098 -4.100 1.00 0.00 C ATOM 35 CD2 LEU A 3 4.518 0.759 -3.110 1.00 0.00 C ATOM 0 HA LEU A 3 5.988 -0.529 -1.178 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.793 -2.405 -1.968 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.453 -0.836 -1.266 1.00 0.00 H new ATOM 0 HG LEU A 3 5.189 -1.162 -3.721 1.00 0.00 H new ATOM 0 HD11 LEU A 3 3.210 -0.627 -5.077 1.00 0.00 H new ATOM 0 HD12 LEU A 3 3.038 -2.179 -4.223 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.190 -0.734 -3.623 1.00 0.00 H new ATOM 0 HD21 LEU A 3 4.600 1.193 -4.106 1.00 0.00 H new ATOM 0 HD22 LEU A 3 3.671 1.205 -2.589 1.00 0.00 H new ATOM 0 HD23 LEU A 3 5.433 0.957 -2.551 1.00 0.00 H new ATOM 47 N THR A 4 4.461 -0.717 1.017 1.00 0.00 N ATOM 48 CA THR A 4 4.154 -0.738 2.437 1.00 0.00 C ATOM 49 C THR A 4 2.792 -0.091 2.697 1.00 0.00 C ATOM 50 O THR A 4 2.634 1.118 2.537 1.00 0.00 O ATOM 51 CB THR A 4 5.304 -0.054 3.179 1.00 0.00 C ATOM 52 OG1 THR A 4 6.416 -0.920 2.971 1.00 0.00 O ATOM 53 CG2 THR A 4 5.106 -0.059 4.696 1.00 0.00 C ATOM 0 H THR A 4 4.026 0.046 0.498 1.00 0.00 H new ATOM 0 HA THR A 4 4.070 -1.759 2.809 1.00 0.00 H new ATOM 0 HB THR A 4 5.402 0.974 2.829 1.00 0.00 H new ATOM 0 HG1 THR A 4 6.106 -1.761 2.574 1.00 0.00 H new ATOM 0 HG21 THR A 4 5.950 0.438 5.175 1.00 0.00 H new ATOM 0 HG22 THR A 4 4.185 0.469 4.944 1.00 0.00 H new ATOM 0 HG23 THR A 4 5.042 -1.088 5.051 1.00 0.00 H new ATOM 61 N LEU A 5 1.843 -0.926 3.094 1.00 0.00 N ATOM 62 CA LEU A 5 0.499 -0.451 3.379 1.00 0.00 C ATOM 63 C LEU A 5 0.298 -0.380 4.894 1.00 0.00 C ATOM 64 O LEU A 5 0.344 -1.401 5.578 1.00 0.00 O ATOM 65 CB LEU A 5 -0.538 -1.315 2.660 1.00 0.00 C ATOM 66 CG LEU A 5 -1.978 -1.191 3.162 1.00 0.00 C ATOM 67 CD1 LEU A 5 -2.743 -0.126 2.374 1.00 0.00 C ATOM 68 CD2 LEU A 5 -2.688 -2.546 3.132 1.00 0.00 C ATOM 0 H LEU A 5 1.978 -1.929 3.225 1.00 0.00 H new ATOM 0 HA LEU A 5 0.362 0.559 2.992 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.521 -1.062 1.600 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.234 -2.358 2.744 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.950 -0.865 4.202 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -3.764 -0.058 2.751 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -2.248 0.838 2.490 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.763 -0.399 1.319 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -3.710 -2.430 3.494 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -2.706 -2.925 2.110 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.155 -3.250 3.771 1.00 0.00 H new ATOM 80 N TYR A 6 0.079 0.835 5.374 1.00 0.00 N ATOM 81 CA TYR A 6 -0.129 1.052 6.795 1.00 0.00 C ATOM 82 C TYR A 6 -1.536 0.622 7.215 1.00 0.00 C ATOM 83 O TYR A 6 -2.517 0.964 6.556 1.00 0.00 O ATOM 84 CB TYR A 6 0.018 2.559 7.018 1.00 0.00 C ATOM 85 CG TYR A 6 1.454 3.070 6.886 1.00 0.00 C ATOM 86 CD1 TYR A 6 2.408 2.692 7.808 1.00 0.00 C ATOM 87 CD2 TYR A 6 1.794 3.910 5.845 1.00 0.00 C ATOM 88 CE1 TYR A 6 3.760 3.174 7.684 1.00 0.00 C ATOM 89 CE2 TYR A 6 3.146 4.391 5.721 1.00 0.00 C ATOM 90 CZ TYR A 6 4.062 3.999 6.647 1.00 0.00 C ATOM 91 OH TYR A 6 5.338 4.454 6.530 1.00 0.00 O ATOM 0 H TYR A 6 0.041 1.680 4.804 1.00 0.00 H new ATOM 0 HA TYR A 6 0.584 0.471 7.380 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -0.611 3.085 6.300 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -0.355 2.807 8.012 1.00 0.00 H new ATOM 0 HD1 TYR A 6 2.141 2.035 8.623 1.00 0.00 H new ATOM 0 HD2 TYR A 6 1.047 4.206 5.124 1.00 0.00 H new ATOM 0 HE1 TYR A 6 4.517 2.886 8.399 1.00 0.00 H new ATOM 0 HE2 TYR A 6 3.426 5.048 4.911 1.00 0.00 H new ATOM 0 HH TYR A 6 5.408 5.033 5.742 1.00 0.00 H new ATOM 101 N GLN A 7 -1.590 -0.123 8.309 1.00 0.00 N ATOM 102 CA GLN A 7 -2.861 -0.604 8.825 1.00 0.00 C ATOM 103 C GLN A 7 -2.713 -1.031 10.287 1.00 0.00 C ATOM 104 O GLN A 7 -1.686 -1.585 10.675 1.00 0.00 O ATOM 105 CB GLN A 7 -3.399 -1.754 7.970 1.00 0.00 C ATOM 106 CG GLN A 7 -2.455 -2.957 8.012 1.00 0.00 C ATOM 107 CD GLN A 7 -3.238 -4.270 7.957 1.00 0.00 C ATOM 108 OE1 GLN A 7 -4.282 -4.426 8.568 1.00 0.00 O ATOM 109 NE2 GLN A 7 -2.676 -5.204 7.194 1.00 0.00 N ATOM 0 H GLN A 7 -0.774 -0.406 8.853 1.00 0.00 H new ATOM 0 HA GLN A 7 -3.583 0.211 8.776 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -4.385 -2.048 8.329 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -3.522 -1.419 6.940 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -1.760 -2.908 7.173 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -1.858 -2.923 8.923 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -1.800 -5.008 6.709 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -3.121 -6.116 7.094 1.00 0.00 H new ATOM 118 N ARG A 8 -3.754 -0.755 11.058 1.00 0.00 N ATOM 119 CA ARG A 8 -3.753 -1.103 12.469 1.00 0.00 C ATOM 120 C ARG A 8 -4.154 -2.568 12.655 1.00 0.00 C ATOM 121 O ARG A 8 -4.484 -3.252 11.688 1.00 0.00 O ATOM 122 CB ARG A 8 -4.718 -0.214 13.256 1.00 0.00 C ATOM 123 CG ARG A 8 -6.172 -0.534 12.902 1.00 0.00 C ATOM 124 CD ARG A 8 -6.893 0.708 12.373 1.00 0.00 C ATOM 125 NE ARG A 8 -8.341 0.432 12.237 1.00 0.00 N ATOM 126 CZ ARG A 8 -9.170 1.138 11.456 1.00 0.00 C ATOM 127 NH1 ARG A 8 -8.700 2.166 10.736 1.00 0.00 N ATOM 128 NH2 ARG A 8 -10.469 0.816 11.395 1.00 0.00 N ATOM 0 H ARG A 8 -4.604 -0.294 10.733 1.00 0.00 H new ATOM 0 HA ARG A 8 -2.743 -0.948 12.848 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -4.560 -0.357 14.325 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.510 0.834 13.041 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -6.202 -1.324 12.151 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.690 -0.912 13.783 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -6.736 1.547 13.052 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -6.477 0.997 11.408 1.00 0.00 H new ATOM 0 HE ARG A 8 -8.732 -0.344 12.771 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -7.711 2.411 10.782 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -9.331 2.703 10.142 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -10.827 0.034 11.943 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -11.100 1.353 10.801 1.00 0.00 H new ATOM 194 N LEU A 13 -11.737 -1.626 6.261 1.00 0.00 N ATOM 195 CA LEU A 13 -11.658 -0.699 5.145 1.00 0.00 C ATOM 196 C LEU A 13 -10.430 -1.034 4.296 1.00 0.00 C ATOM 197 O LEU A 13 -10.429 -0.814 3.086 1.00 0.00 O ATOM 198 CB LEU A 13 -11.683 0.747 5.646 1.00 0.00 C ATOM 199 CG LEU A 13 -11.337 1.821 4.612 1.00 0.00 C ATOM 200 CD1 LEU A 13 -12.476 2.832 4.471 1.00 0.00 C ATOM 201 CD2 LEU A 13 -10.007 2.498 4.950 1.00 0.00 C ATOM 0 HA LEU A 13 -12.531 -0.804 4.500 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -12.677 0.957 6.040 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -10.985 0.834 6.479 1.00 0.00 H new ATOM 0 HG LEU A 13 -11.215 1.337 3.643 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -12.205 3.584 3.730 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -13.382 2.317 4.151 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -12.654 3.316 5.431 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -9.784 3.257 4.200 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -10.077 2.967 5.931 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -9.212 1.753 4.960 1.00 0.00 H new ATOM 213 N CYS A 14 -9.414 -1.561 4.963 1.00 0.00 N ATOM 214 CA CYS A 14 -8.183 -1.929 4.285 1.00 0.00 C ATOM 215 C CYS A 14 -8.522 -2.939 3.187 1.00 0.00 C ATOM 216 O CYS A 14 -7.776 -3.085 2.221 1.00 0.00 O ATOM 217 CB CYS A 14 -7.141 -2.476 5.262 1.00 0.00 C ATOM 218 SG CYS A 14 -7.702 -4.079 5.943 1.00 0.00 S ATOM 0 H CYS A 14 -9.418 -1.742 5.967 1.00 0.00 H new ATOM 0 HA CYS A 14 -7.734 -1.043 3.836 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -6.185 -2.602 4.754 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -6.980 -1.764 6.071 1.00 0.00 H new ATOM 0 HG CYS A 14 -6.809 -4.536 6.770 1.00 0.00 H new ATOM 224 N ASP A 15 -9.650 -3.611 3.373 1.00 0.00 N ATOM 225 CA ASP A 15 -10.097 -4.603 2.411 1.00 0.00 C ATOM 226 C ASP A 15 -10.066 -3.996 1.007 1.00 0.00 C ATOM 227 O ASP A 15 -9.504 -4.584 0.084 1.00 0.00 O ATOM 228 CB ASP A 15 -11.532 -5.045 2.703 1.00 0.00 C ATOM 229 CG ASP A 15 -12.609 -4.013 2.364 1.00 0.00 C ATOM 230 OD1 ASP A 15 -12.381 -2.827 2.688 1.00 0.00 O ATOM 231 OD2 ASP A 15 -13.636 -4.432 1.788 1.00 0.00 O ATOM 0 H ASP A 15 -10.267 -3.487 4.176 1.00 0.00 H new ATOM 0 HA ASP A 15 -9.433 -5.464 2.481 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -11.736 -5.958 2.143 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -11.611 -5.296 3.761 1.00 0.00 H new ATOM 236 N GLN A 16 -10.677 -2.826 0.889 1.00 0.00 N ATOM 237 CA GLN A 16 -10.727 -2.133 -0.387 1.00 0.00 C ATOM 238 C GLN A 16 -9.317 -1.734 -0.829 1.00 0.00 C ATOM 239 O GLN A 16 -9.019 -1.718 -2.022 1.00 0.00 O ATOM 240 CB GLN A 16 -11.644 -0.911 -0.312 1.00 0.00 C ATOM 241 CG GLN A 16 -13.025 -1.226 -0.889 1.00 0.00 C ATOM 242 CD GLN A 16 -13.625 0.003 -1.577 1.00 0.00 C ATOM 243 OE1 GLN A 16 -13.331 0.311 -2.720 1.00 0.00 O ATOM 244 NE2 GLN A 16 -14.480 0.684 -0.819 1.00 0.00 N ATOM 0 H GLN A 16 -11.142 -2.341 1.656 1.00 0.00 H new ATOM 0 HA GLN A 16 -11.142 -2.812 -1.131 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -11.744 -0.590 0.725 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -11.197 -0.082 -0.861 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -12.946 -2.045 -1.604 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -13.688 -1.561 -0.092 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -14.681 0.371 0.131 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -14.934 1.520 -1.187 1.00 0.00 H new ATOM 253 N ALA A 17 -8.488 -1.422 0.156 1.00 0.00 N ATOM 254 CA ALA A 17 -7.118 -1.024 -0.116 1.00 0.00 C ATOM 255 C ALA A 17 -6.362 -2.203 -0.731 1.00 0.00 C ATOM 256 O ALA A 17 -5.675 -2.048 -1.740 1.00 0.00 O ATOM 257 CB ALA A 17 -6.466 -0.521 1.173 1.00 0.00 C ATOM 0 H ALA A 17 -8.739 -1.437 1.144 1.00 0.00 H new ATOM 0 HA ALA A 17 -7.092 -0.205 -0.835 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -5.438 -0.222 0.968 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -7.024 0.335 1.553 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -6.471 -1.317 1.918 1.00 0.00 H new ATOM 263 N VAL A 18 -6.513 -3.357 -0.097 1.00 0.00 N ATOM 264 CA VAL A 18 -5.853 -4.562 -0.569 1.00 0.00 C ATOM 265 C VAL A 18 -6.434 -4.958 -1.928 1.00 0.00 C ATOM 266 O VAL A 18 -5.717 -5.465 -2.790 1.00 0.00 O ATOM 267 CB VAL A 18 -5.975 -5.670 0.479 1.00 0.00 C ATOM 268 CG1 VAL A 18 -5.313 -6.961 -0.008 1.00 0.00 C ATOM 269 CG2 VAL A 18 -5.388 -5.225 1.820 1.00 0.00 C ATOM 0 H VAL A 18 -7.083 -3.483 0.740 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.787 -4.383 -0.711 1.00 0.00 H new ATOM 0 HB VAL A 18 -7.035 -5.873 0.629 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -5.414 -7.732 0.756 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -5.797 -7.294 -0.926 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.256 -6.778 -0.201 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.488 -6.031 2.546 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.334 -4.980 1.692 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.924 -4.346 2.178 1.00 0.00 H new ATOM 279 N GLU A 19 -7.727 -4.712 -2.077 1.00 0.00 N ATOM 280 CA GLU A 19 -8.413 -5.037 -3.316 1.00 0.00 C ATOM 281 C GLU A 19 -7.827 -4.226 -4.474 1.00 0.00 C ATOM 282 O GLU A 19 -7.473 -4.785 -5.512 1.00 0.00 O ATOM 283 CB GLU A 19 -9.919 -4.800 -3.188 1.00 0.00 C ATOM 284 CG GLU A 19 -10.708 -6.021 -3.666 1.00 0.00 C ATOM 285 CD GLU A 19 -12.179 -5.668 -3.895 1.00 0.00 C ATOM 286 OE1 GLU A 19 -12.423 -4.548 -4.394 1.00 0.00 O ATOM 287 OE2 GLU A 19 -13.026 -6.526 -3.565 1.00 0.00 O ATOM 0 H GLU A 19 -8.318 -4.291 -1.360 1.00 0.00 H new ATOM 0 HA GLU A 19 -8.262 -6.096 -3.525 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -10.170 -4.584 -2.150 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -10.204 -3.926 -3.773 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -10.273 -6.400 -4.591 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -10.633 -6.819 -2.927 1.00 0.00 H new ATOM 294 N ALA A 20 -7.743 -2.922 -4.259 1.00 0.00 N ATOM 295 CA ALA A 20 -7.207 -2.029 -5.272 1.00 0.00 C ATOM 296 C ALA A 20 -5.774 -2.448 -5.608 1.00 0.00 C ATOM 297 O ALA A 20 -5.366 -2.399 -6.768 1.00 0.00 O ATOM 298 CB ALA A 20 -7.289 -0.584 -4.775 1.00 0.00 C ATOM 0 H ALA A 20 -8.037 -2.462 -3.398 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.794 -2.093 -6.188 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -6.887 0.086 -5.535 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -8.329 -0.326 -4.578 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.709 -0.481 -3.858 1.00 0.00 H new ATOM 304 N LEU A 21 -5.051 -2.852 -4.574 1.00 0.00 N ATOM 305 CA LEU A 21 -3.673 -3.280 -4.746 1.00 0.00 C ATOM 306 C LEU A 21 -3.634 -4.497 -5.672 1.00 0.00 C ATOM 307 O LEU A 21 -2.962 -4.476 -6.702 1.00 0.00 O ATOM 308 CB LEU A 21 -3.013 -3.519 -3.386 1.00 0.00 C ATOM 309 CG LEU A 21 -2.030 -2.444 -2.920 1.00 0.00 C ATOM 310 CD1 LEU A 21 -2.067 -2.291 -1.398 1.00 0.00 C ATOM 311 CD2 LEU A 21 -0.618 -2.733 -3.432 1.00 0.00 C ATOM 0 H LEU A 21 -5.393 -2.892 -3.614 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.087 -2.496 -5.225 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -3.798 -3.616 -2.636 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.487 -4.473 -3.422 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.339 -1.490 -3.348 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -1.359 -1.521 -1.092 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -3.071 -2.005 -1.085 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -1.797 -3.238 -0.930 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.061 -1.954 -3.086 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.284 -3.699 -3.053 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.623 -2.753 -4.522 1.00 0.00 H new ATOM 323 N ALA A 22 -4.361 -5.530 -5.271 1.00 0.00 N ATOM 324 CA ALA A 22 -4.417 -6.754 -6.052 1.00 0.00 C ATOM 325 C ALA A 22 -4.854 -6.422 -7.481 1.00 0.00 C ATOM 326 O ALA A 22 -4.248 -6.892 -8.443 1.00 0.00 O ATOM 327 CB ALA A 22 -5.358 -7.751 -5.372 1.00 0.00 C ATOM 0 H ALA A 22 -4.916 -5.544 -4.415 1.00 0.00 H new ATOM 0 HA ALA A 22 -3.433 -7.220 -6.107 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -5.400 -8.669 -5.958 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -4.989 -7.976 -4.371 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -6.356 -7.319 -5.302 1.00 0.00 H new ATOM 333 N GLN A 23 -5.900 -5.615 -7.574 1.00 0.00 N ATOM 334 CA GLN A 23 -6.424 -5.216 -8.869 1.00 0.00 C ATOM 335 C GLN A 23 -5.326 -4.558 -9.706 1.00 0.00 C ATOM 336 O GLN A 23 -5.149 -4.892 -10.877 1.00 0.00 O ATOM 337 CB GLN A 23 -7.626 -4.282 -8.710 1.00 0.00 C ATOM 338 CG GLN A 23 -8.914 -5.078 -8.489 1.00 0.00 C ATOM 339 CD GLN A 23 -10.020 -4.605 -9.434 1.00 0.00 C ATOM 340 OE1 GLN A 23 -9.937 -4.737 -10.644 1.00 0.00 O ATOM 341 NE2 GLN A 23 -11.057 -4.047 -8.816 1.00 0.00 N ATOM 0 H GLN A 23 -6.399 -5.226 -6.774 1.00 0.00 H new ATOM 0 HA GLN A 23 -6.766 -6.109 -9.392 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -7.460 -3.611 -7.868 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -7.727 -3.659 -9.599 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -8.722 -6.139 -8.650 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -9.242 -4.967 -7.455 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -11.062 -3.968 -7.799 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -11.847 -3.698 -9.359 1.00 0.00 H new ATOM 350 N ALA A 24 -4.616 -3.635 -9.073 1.00 0.00 N ATOM 351 CA ALA A 24 -3.540 -2.928 -9.745 1.00 0.00 C ATOM 352 C ALA A 24 -2.384 -3.896 -10.007 1.00 0.00 C ATOM 353 O ALA A 24 -1.446 -3.567 -10.731 1.00 0.00 O ATOM 354 CB ALA A 24 -3.113 -1.726 -8.900 1.00 0.00 C ATOM 0 H ALA A 24 -4.765 -3.361 -8.102 1.00 0.00 H new ATOM 0 HA ALA A 24 -3.876 -2.547 -10.709 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -2.305 -1.195 -9.404 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -3.961 -1.055 -8.768 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -2.768 -2.071 -7.925 1.00 0.00 H new ATOM 360 N ARG A 25 -2.490 -5.071 -9.404 1.00 0.00 N ATOM 361 CA ARG A 25 -1.466 -6.089 -9.563 1.00 0.00 C ATOM 362 C ARG A 25 -0.115 -5.563 -9.074 1.00 0.00 C ATOM 363 O ARG A 25 0.917 -5.825 -9.690 1.00 0.00 O ATOM 364 CB ARG A 25 -1.339 -6.519 -11.025 1.00 0.00 C ATOM 365 CG ARG A 25 -2.582 -7.288 -11.480 1.00 0.00 C ATOM 366 CD ARG A 25 -2.908 -6.985 -12.944 1.00 0.00 C ATOM 367 NE ARG A 25 -4.370 -7.058 -13.162 1.00 0.00 N ATOM 368 CZ ARG A 25 -4.994 -6.574 -14.245 1.00 0.00 C ATOM 369 NH1 ARG A 25 -4.287 -5.979 -15.215 1.00 0.00 N ATOM 370 NH2 ARG A 25 -6.324 -6.685 -14.357 1.00 0.00 N ATOM 0 H ARG A 25 -3.270 -5.341 -8.804 1.00 0.00 H new ATOM 0 HA ARG A 25 -1.761 -6.952 -8.967 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.199 -5.641 -11.655 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -0.455 -7.144 -11.149 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -2.418 -8.358 -11.354 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -3.431 -7.019 -10.851 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -2.541 -5.993 -13.209 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -2.399 -7.697 -13.594 1.00 0.00 H new ATOM 0 HE ARG A 25 -4.939 -7.505 -12.443 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -3.274 -5.894 -15.129 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -4.762 -5.611 -16.039 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -6.862 -7.138 -13.618 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -6.799 -6.317 -15.181 1.00 0.00 H new ATOM 384 N ALA A 26 -0.164 -4.831 -7.971 1.00 0.00 N ATOM 385 CA ALA A 26 1.043 -4.266 -7.393 1.00 0.00 C ATOM 386 C ALA A 26 2.065 -5.382 -7.166 1.00 0.00 C ATOM 387 O ALA A 26 3.156 -5.354 -7.733 1.00 0.00 O ATOM 388 CB ALA A 26 0.692 -3.525 -6.101 1.00 0.00 C ATOM 0 H ALA A 26 -1.021 -4.616 -7.462 1.00 0.00 H new ATOM 0 HA ALA A 26 1.491 -3.541 -8.073 1.00 0.00 H new ATOM 0 HB1 ALA A 26 1.598 -3.101 -5.667 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -0.014 -2.724 -6.321 1.00 0.00 H new ATOM 0 HB3 ALA A 26 0.242 -4.221 -5.393 1.00 0.00 H new ATOM 394 N GLY A 27 1.675 -6.338 -6.335 1.00 0.00 N ATOM 395 CA GLY A 27 2.544 -7.461 -6.027 1.00 0.00 C ATOM 396 C GLY A 27 2.592 -7.718 -4.519 1.00 0.00 C ATOM 397 O GLY A 27 1.562 -7.690 -3.848 1.00 0.00 O ATOM 0 H GLY A 27 0.769 -6.358 -5.866 1.00 0.00 H new ATOM 0 HA2 GLY A 27 2.187 -8.354 -6.541 1.00 0.00 H new ATOM 0 HA3 GLY A 27 3.549 -7.260 -6.398 1.00 0.00 H new ATOM 401 N ALA A 28 3.799 -7.964 -4.032 1.00 0.00 N ATOM 402 CA ALA A 28 3.995 -8.226 -2.616 1.00 0.00 C ATOM 403 C ALA A 28 4.414 -6.932 -1.915 1.00 0.00 C ATOM 404 O ALA A 28 4.955 -6.027 -2.547 1.00 0.00 O ATOM 405 CB ALA A 28 5.026 -9.344 -2.442 1.00 0.00 C ATOM 0 H ALA A 28 4.651 -7.987 -4.592 1.00 0.00 H new ATOM 0 HA ALA A 28 3.066 -8.564 -2.156 1.00 0.00 H new ATOM 0 HB1 ALA A 28 5.173 -9.541 -1.380 1.00 0.00 H new ATOM 0 HB2 ALA A 28 4.668 -10.249 -2.933 1.00 0.00 H new ATOM 0 HB3 ALA A 28 5.972 -9.039 -2.889 1.00 0.00 H new ATOM 411 N PHE A 29 4.148 -6.887 -0.618 1.00 0.00 N ATOM 412 CA PHE A 29 4.490 -5.719 0.176 1.00 0.00 C ATOM 413 C PHE A 29 4.658 -6.088 1.651 1.00 0.00 C ATOM 414 O PHE A 29 4.475 -7.244 2.030 1.00 0.00 O ATOM 415 CB PHE A 29 3.331 -4.730 0.039 1.00 0.00 C ATOM 416 CG PHE A 29 1.957 -5.336 0.331 1.00 0.00 C ATOM 417 CD1 PHE A 29 1.479 -5.354 1.604 1.00 0.00 C ATOM 418 CD2 PHE A 29 1.214 -5.857 -0.682 1.00 0.00 C ATOM 419 CE1 PHE A 29 0.204 -5.917 1.876 1.00 0.00 C ATOM 420 CE2 PHE A 29 -0.061 -6.420 -0.410 1.00 0.00 C ATOM 421 CZ PHE A 29 -0.539 -6.438 0.863 1.00 0.00 C ATOM 0 H PHE A 29 3.700 -7.641 -0.097 1.00 0.00 H new ATOM 0 HA PHE A 29 5.431 -5.294 -0.174 1.00 0.00 H new ATOM 0 HB2 PHE A 29 3.499 -3.893 0.717 1.00 0.00 H new ATOM 0 HB3 PHE A 29 3.330 -4.325 -0.973 1.00 0.00 H new ATOM 0 HD1 PHE A 29 2.069 -4.940 2.408 1.00 0.00 H new ATOM 0 HD2 PHE A 29 1.594 -5.843 -1.693 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -0.176 -5.931 2.887 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -0.651 -6.834 -1.214 1.00 0.00 H new ATOM 0 HZ PHE A 29 -1.509 -6.866 1.070 1.00 0.00 H new ATOM 431 N PHE A 30 5.005 -5.085 2.444 1.00 0.00 N ATOM 432 CA PHE A 30 5.199 -5.290 3.869 1.00 0.00 C ATOM 433 C PHE A 30 4.149 -4.529 4.681 1.00 0.00 C ATOM 434 O PHE A 30 3.843 -3.376 4.380 1.00 0.00 O ATOM 435 CB PHE A 30 6.587 -4.745 4.214 1.00 0.00 C ATOM 436 CG PHE A 30 7.734 -5.478 3.515 1.00 0.00 C ATOM 437 CD1 PHE A 30 8.021 -6.765 3.847 1.00 0.00 C ATOM 438 CD2 PHE A 30 8.468 -4.841 2.563 1.00 0.00 C ATOM 439 CE1 PHE A 30 9.086 -7.445 3.199 1.00 0.00 C ATOM 440 CE2 PHE A 30 9.533 -5.521 1.916 1.00 0.00 C ATOM 441 CZ PHE A 30 9.819 -6.809 2.247 1.00 0.00 C ATOM 0 H PHE A 30 5.157 -4.128 2.126 1.00 0.00 H new ATOM 0 HA PHE A 30 5.106 -6.349 4.108 1.00 0.00 H new ATOM 0 HB2 PHE A 30 6.628 -3.689 3.947 1.00 0.00 H new ATOM 0 HB3 PHE A 30 6.733 -4.807 5.292 1.00 0.00 H new ATOM 0 HD1 PHE A 30 7.439 -7.270 4.604 1.00 0.00 H new ATOM 0 HD2 PHE A 30 8.241 -3.819 2.300 1.00 0.00 H new ATOM 0 HE1 PHE A 30 9.314 -8.467 3.462 1.00 0.00 H new ATOM 0 HE2 PHE A 30 10.116 -5.016 1.161 1.00 0.00 H new ATOM 0 HZ PHE A 30 10.628 -7.326 1.753 1.00 0.00 H new ATOM 451 N SER A 31 3.627 -5.204 5.694 1.00 0.00 N ATOM 452 CA SER A 31 2.618 -4.606 6.551 1.00 0.00 C ATOM 453 C SER A 31 3.288 -3.855 7.703 1.00 0.00 C ATOM 454 O SER A 31 4.223 -4.364 8.320 1.00 0.00 O ATOM 455 CB SER A 31 1.659 -5.667 7.096 1.00 0.00 C ATOM 456 OG SER A 31 2.330 -6.628 7.905 1.00 0.00 O ATOM 0 H SER A 31 3.884 -6.160 5.941 1.00 0.00 H new ATOM 0 HA SER A 31 2.037 -3.902 5.955 1.00 0.00 H new ATOM 0 HB2 SER A 31 0.877 -5.183 7.681 1.00 0.00 H new ATOM 0 HB3 SER A 31 1.168 -6.173 6.265 1.00 0.00 H new ATOM 0 HG SER A 31 1.683 -7.286 8.235 1.00 0.00 H new ATOM 462 N VAL A 32 2.785 -2.656 7.958 1.00 0.00 N ATOM 463 CA VAL A 32 3.324 -1.830 9.025 1.00 0.00 C ATOM 464 C VAL A 32 2.183 -1.376 9.938 1.00 0.00 C ATOM 465 O VAL A 32 1.145 -0.921 9.460 1.00 0.00 O ATOM 466 CB VAL A 32 4.117 -0.663 8.433 1.00 0.00 C ATOM 467 CG1 VAL A 32 4.677 0.235 9.538 1.00 0.00 C ATOM 468 CG2 VAL A 32 5.234 -1.167 7.518 1.00 0.00 C ATOM 0 H VAL A 32 2.010 -2.237 7.444 1.00 0.00 H new ATOM 0 HA VAL A 32 4.022 -2.402 9.637 1.00 0.00 H new ATOM 0 HB VAL A 32 3.434 -0.066 7.829 1.00 0.00 H new ATOM 0 HG11 VAL A 32 5.236 1.057 9.091 1.00 0.00 H new ATOM 0 HG12 VAL A 32 3.856 0.636 10.132 1.00 0.00 H new ATOM 0 HG13 VAL A 32 5.338 -0.347 10.180 1.00 0.00 H new ATOM 0 HG21 VAL A 32 5.782 -0.317 7.111 1.00 0.00 H new ATOM 0 HG22 VAL A 32 5.915 -1.798 8.089 1.00 0.00 H new ATOM 0 HG23 VAL A 32 4.802 -1.745 6.701 1.00 0.00 H new ATOM 478 N PHE A 33 2.414 -1.515 11.235 1.00 0.00 N ATOM 479 CA PHE A 33 1.419 -1.124 12.218 1.00 0.00 C ATOM 480 C PHE A 33 1.722 0.265 12.784 1.00 0.00 C ATOM 481 O PHE A 33 2.777 0.481 13.379 1.00 0.00 O ATOM 482 CB PHE A 33 1.485 -2.149 13.353 1.00 0.00 C ATOM 483 CG PHE A 33 1.482 -3.603 12.879 1.00 0.00 C ATOM 484 CD1 PHE A 33 0.484 -4.053 12.071 1.00 0.00 C ATOM 485 CD2 PHE A 33 2.476 -4.447 13.265 1.00 0.00 C ATOM 486 CE1 PHE A 33 0.481 -5.403 11.630 1.00 0.00 C ATOM 487 CE2 PHE A 33 2.473 -5.797 12.825 1.00 0.00 C ATOM 488 CZ PHE A 33 1.475 -6.247 12.017 1.00 0.00 C ATOM 0 H PHE A 33 3.276 -1.893 11.628 1.00 0.00 H new ATOM 0 HA PHE A 33 0.433 -1.091 11.755 1.00 0.00 H new ATOM 0 HB2 PHE A 33 2.387 -1.970 13.938 1.00 0.00 H new ATOM 0 HB3 PHE A 33 0.637 -1.993 14.019 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -0.306 -3.383 11.765 1.00 0.00 H new ATOM 0 HD2 PHE A 33 3.268 -4.090 13.907 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -0.310 -5.759 10.987 1.00 0.00 H new ATOM 0 HE2 PHE A 33 3.263 -6.467 13.132 1.00 0.00 H new ATOM 0 HZ PHE A 33 1.472 -7.274 11.683 1.00 0.00 H new ATOM 498 N ILE A 34 0.777 1.171 12.577 1.00 0.00 N ATOM 499 CA ILE A 34 0.930 2.534 13.059 1.00 0.00 C ATOM 500 C ILE A 34 0.630 2.577 14.559 1.00 0.00 C ATOM 501 O ILE A 34 0.978 3.542 15.237 1.00 0.00 O ATOM 502 CB ILE A 34 0.072 3.493 12.232 1.00 0.00 C ATOM 503 CG1 ILE A 34 -1.407 3.361 12.600 1.00 0.00 C ATOM 504 CG2 ILE A 34 0.310 3.291 10.735 1.00 0.00 C ATOM 505 CD1 ILE A 34 -2.066 4.737 12.728 1.00 0.00 C ATOM 0 H ILE A 34 -0.096 0.988 12.083 1.00 0.00 H new ATOM 0 HA ILE A 34 1.959 2.871 12.930 1.00 0.00 H new ATOM 0 HB ILE A 34 0.374 4.513 12.471 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.924 2.776 11.839 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.504 2.818 13.540 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -0.312 3.985 10.171 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.359 3.475 10.505 1.00 0.00 H new ATOM 0 HG23 ILE A 34 0.053 2.268 10.461 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.117 4.614 12.990 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.562 5.311 13.506 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.988 5.267 11.779 1.00 0.00 H new ATOM 517 N ASP A 35 -0.012 1.519 15.032 1.00 0.00 N ATOM 518 CA ASP A 35 -0.362 1.423 16.439 1.00 0.00 C ATOM 519 C ASP A 35 0.894 1.106 17.252 1.00 0.00 C ATOM 520 O ASP A 35 1.152 -0.052 17.577 1.00 0.00 O ATOM 521 CB ASP A 35 -1.376 0.303 16.679 1.00 0.00 C ATOM 522 CG ASP A 35 -1.140 -0.969 15.864 1.00 0.00 C ATOM 523 OD1 ASP A 35 -1.216 -0.869 14.620 1.00 0.00 O ATOM 524 OD2 ASP A 35 -0.888 -2.014 16.502 1.00 0.00 O ATOM 0 H ASP A 35 -0.299 0.721 14.466 1.00 0.00 H new ATOM 0 HA ASP A 35 -0.797 2.375 16.744 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -1.366 0.045 17.738 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -2.373 0.681 16.453 1.00 0.00 H new ATOM 529 N ASP A 36 1.643 2.156 17.558 1.00 0.00 N ATOM 530 CA ASP A 36 2.866 2.004 18.328 1.00 0.00 C ATOM 531 C ASP A 36 3.676 3.299 18.251 1.00 0.00 C ATOM 532 O ASP A 36 4.333 3.683 19.218 1.00 0.00 O ATOM 533 CB ASP A 36 3.731 0.871 17.770 1.00 0.00 C ATOM 534 CG ASP A 36 3.627 -0.454 18.527 1.00 0.00 C ATOM 535 OD1 ASP A 36 2.765 -0.527 19.429 1.00 0.00 O ATOM 536 OD2 ASP A 36 4.413 -1.365 18.186 1.00 0.00 O ATOM 0 H ASP A 36 1.426 3.115 17.287 1.00 0.00 H new ATOM 0 HA ASP A 36 2.590 1.774 19.357 1.00 0.00 H new ATOM 0 HB2 ASP A 36 3.453 0.701 16.730 1.00 0.00 H new ATOM 0 HB3 ASP A 36 4.772 1.193 17.773 1.00 0.00 H new ATOM 541 N ASP A 37 3.604 3.937 17.092 1.00 0.00 N ATOM 542 CA ASP A 37 4.322 5.181 16.876 1.00 0.00 C ATOM 543 C ASP A 37 3.319 6.328 16.744 1.00 0.00 C ATOM 544 O ASP A 37 2.770 6.557 15.667 1.00 0.00 O ATOM 545 CB ASP A 37 5.148 5.124 15.589 1.00 0.00 C ATOM 546 CG ASP A 37 6.654 4.950 15.794 1.00 0.00 C ATOM 547 OD1 ASP A 37 7.040 4.662 16.948 1.00 0.00 O ATOM 548 OD2 ASP A 37 7.385 5.109 14.793 1.00 0.00 O ATOM 0 H ASP A 37 3.059 3.615 16.292 1.00 0.00 H new ATOM 0 HA ASP A 37 4.988 5.338 17.725 1.00 0.00 H new ATOM 0 HB2 ASP A 37 4.782 4.300 14.977 1.00 0.00 H new ATOM 0 HB3 ASP A 37 4.977 6.041 15.025 1.00 0.00 H new ATOM 553 N ALA A 38 3.109 7.020 17.854 1.00 0.00 N ATOM 554 CA ALA A 38 2.181 8.138 17.875 1.00 0.00 C ATOM 555 C ALA A 38 2.492 9.076 16.707 1.00 0.00 C ATOM 556 O ALA A 38 1.585 9.666 16.122 1.00 0.00 O ATOM 557 CB ALA A 38 2.266 8.846 19.229 1.00 0.00 C ATOM 0 H ALA A 38 3.566 6.828 18.746 1.00 0.00 H new ATOM 0 HA ALA A 38 1.156 7.788 17.753 1.00 0.00 H new ATOM 0 HB1 ALA A 38 1.570 9.685 19.245 1.00 0.00 H new ATOM 0 HB2 ALA A 38 2.008 8.145 20.023 1.00 0.00 H new ATOM 0 HB3 ALA A 38 3.280 9.213 19.385 1.00 0.00 H new ATOM 563 N ALA A 39 3.777 9.183 16.401 1.00 0.00 N ATOM 564 CA ALA A 39 4.218 10.038 15.313 1.00 0.00 C ATOM 565 C ALA A 39 3.494 9.635 14.027 1.00 0.00 C ATOM 566 O ALA A 39 3.050 10.493 13.265 1.00 0.00 O ATOM 567 CB ALA A 39 5.740 9.949 15.177 1.00 0.00 C ATOM 0 H ALA A 39 4.526 8.691 16.888 1.00 0.00 H new ATOM 0 HA ALA A 39 3.969 11.079 15.519 1.00 0.00 H new ATOM 0 HB1 ALA A 39 6.070 10.591 14.360 1.00 0.00 H new ATOM 0 HB2 ALA A 39 6.208 10.274 16.106 1.00 0.00 H new ATOM 0 HB3 ALA A 39 6.027 8.919 14.967 1.00 0.00 H new ATOM 573 N LEU A 40 3.396 8.330 13.825 1.00 0.00 N ATOM 574 CA LEU A 40 2.732 7.802 12.645 1.00 0.00 C ATOM 575 C LEU A 40 1.220 7.983 12.791 1.00 0.00 C ATOM 576 O LEU A 40 0.518 8.193 11.804 1.00 0.00 O ATOM 577 CB LEU A 40 3.158 6.354 12.393 1.00 0.00 C ATOM 578 CG LEU A 40 4.656 6.122 12.185 1.00 0.00 C ATOM 579 CD1 LEU A 40 5.033 4.671 12.493 1.00 0.00 C ATOM 580 CD2 LEU A 40 5.086 6.539 10.778 1.00 0.00 C ATOM 0 H LEU A 40 3.766 7.622 14.459 1.00 0.00 H new ATOM 0 HA LEU A 40 3.035 8.357 11.757 1.00 0.00 H new ATOM 0 HB2 LEU A 40 2.830 5.748 13.237 1.00 0.00 H new ATOM 0 HB3 LEU A 40 2.628 5.988 11.513 1.00 0.00 H new ATOM 0 HG LEU A 40 5.200 6.753 12.888 1.00 0.00 H new ATOM 0 HD11 LEU A 40 6.103 4.532 12.337 1.00 0.00 H new ATOM 0 HD12 LEU A 40 4.784 4.443 13.529 1.00 0.00 H new ATOM 0 HD13 LEU A 40 4.481 4.003 11.832 1.00 0.00 H new ATOM 0 HD21 LEU A 40 6.155 6.364 10.657 1.00 0.00 H new ATOM 0 HD22 LEU A 40 4.537 5.953 10.041 1.00 0.00 H new ATOM 0 HD23 LEU A 40 4.873 7.598 10.631 1.00 0.00 H new ATOM 592 N GLU A 41 0.763 7.893 14.032 1.00 0.00 N ATOM 593 CA GLU A 41 -0.653 8.044 14.321 1.00 0.00 C ATOM 594 C GLU A 41 -1.102 9.479 14.039 1.00 0.00 C ATOM 595 O GLU A 41 -2.136 9.697 13.409 1.00 0.00 O ATOM 596 CB GLU A 41 -0.963 7.646 15.765 1.00 0.00 C ATOM 597 CG GLU A 41 -0.921 6.126 15.936 1.00 0.00 C ATOM 598 CD GLU A 41 -2.298 5.578 16.315 1.00 0.00 C ATOM 599 OE1 GLU A 41 -3.293 6.164 15.838 1.00 0.00 O ATOM 600 OE2 GLU A 41 -2.324 4.584 17.073 1.00 0.00 O ATOM 0 H GLU A 41 1.349 7.717 14.849 1.00 0.00 H new ATOM 0 HA GLU A 41 -1.211 7.374 13.667 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -0.242 8.111 16.437 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -1.948 8.020 16.046 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -0.583 5.662 15.009 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -0.196 5.863 16.707 1.00 0.00 H new ATOM 607 N SER A 42 -0.304 10.420 14.519 1.00 0.00 N ATOM 608 CA SER A 42 -0.606 11.828 14.327 1.00 0.00 C ATOM 609 C SER A 42 -0.403 12.212 12.860 1.00 0.00 C ATOM 610 O SER A 42 -1.063 13.118 12.354 1.00 0.00 O ATOM 611 CB SER A 42 0.262 12.707 15.230 1.00 0.00 C ATOM 612 OG SER A 42 -0.511 13.669 15.942 1.00 0.00 O ATOM 0 H SER A 42 0.552 10.235 15.041 1.00 0.00 H new ATOM 0 HA SER A 42 -1.649 11.993 14.599 1.00 0.00 H new ATOM 0 HB2 SER A 42 0.800 12.078 15.939 1.00 0.00 H new ATOM 0 HB3 SER A 42 1.011 13.219 14.626 1.00 0.00 H new ATOM 0 HG SER A 42 0.079 14.209 16.508 1.00 0.00 H new ATOM 618 N ALA A 43 0.513 11.502 12.217 1.00 0.00 N ATOM 619 CA ALA A 43 0.811 11.757 10.818 1.00 0.00 C ATOM 620 C ALA A 43 -0.295 11.156 9.948 1.00 0.00 C ATOM 621 O ALA A 43 -0.765 11.795 9.007 1.00 0.00 O ATOM 622 CB ALA A 43 2.192 11.191 10.479 1.00 0.00 C ATOM 0 H ALA A 43 1.058 10.751 12.639 1.00 0.00 H new ATOM 0 HA ALA A 43 0.840 12.829 10.621 1.00 0.00 H new ATOM 0 HB1 ALA A 43 2.416 11.382 9.430 1.00 0.00 H new ATOM 0 HB2 ALA A 43 2.945 11.671 11.104 1.00 0.00 H new ATOM 0 HB3 ALA A 43 2.200 10.116 10.662 1.00 0.00 H new ATOM 628 N TYR A 44 -0.678 9.936 10.293 1.00 0.00 N ATOM 629 CA TYR A 44 -1.720 9.242 9.555 1.00 0.00 C ATOM 630 C TYR A 44 -3.042 9.259 10.325 1.00 0.00 C ATOM 631 O TYR A 44 -3.986 9.942 9.930 1.00 0.00 O ATOM 632 CB TYR A 44 -1.244 7.795 9.414 1.00 0.00 C ATOM 633 CG TYR A 44 -0.031 7.625 8.497 1.00 0.00 C ATOM 634 CD1 TYR A 44 0.080 8.386 7.351 1.00 0.00 C ATOM 635 CD2 TYR A 44 0.952 6.710 8.815 1.00 0.00 C ATOM 636 CE1 TYR A 44 1.221 8.227 6.488 1.00 0.00 C ATOM 637 CE2 TYR A 44 2.093 6.551 7.952 1.00 0.00 C ATOM 638 CZ TYR A 44 2.172 7.317 6.831 1.00 0.00 C ATOM 639 OH TYR A 44 3.250 7.166 6.016 1.00 0.00 O ATOM 0 H TYR A 44 -0.286 9.410 11.074 1.00 0.00 H new ATOM 0 HA TYR A 44 -1.892 9.721 8.591 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -0.997 7.407 10.402 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -2.065 7.189 9.030 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -0.690 9.101 7.102 1.00 0.00 H new ATOM 0 HD2 TYR A 44 0.865 6.113 9.711 1.00 0.00 H new ATOM 0 HE1 TYR A 44 1.320 8.817 5.589 1.00 0.00 H new ATOM 0 HE2 TYR A 44 2.869 5.839 8.190 1.00 0.00 H new ATOM 0 HH TYR A 44 3.592 6.251 6.092 1.00 0.00 H new ATOM 649 N GLY A 45 -3.067 8.500 11.411 1.00 0.00 N ATOM 650 CA GLY A 45 -4.257 8.420 12.240 1.00 0.00 C ATOM 651 C GLY A 45 -5.476 8.010 11.411 1.00 0.00 C ATOM 652 O GLY A 45 -5.804 6.828 11.326 1.00 0.00 O ATOM 0 H GLY A 45 -2.282 7.935 11.736 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -4.098 7.698 13.041 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -4.441 9.385 12.712 1.00 0.00 H new ATOM 656 N LEU A 46 -6.114 9.010 10.822 1.00 0.00 N ATOM 657 CA LEU A 46 -7.290 8.769 10.003 1.00 0.00 C ATOM 658 C LEU A 46 -6.856 8.191 8.654 1.00 0.00 C ATOM 659 O LEU A 46 -7.582 7.402 8.051 1.00 0.00 O ATOM 660 CB LEU A 46 -8.131 10.041 9.885 1.00 0.00 C ATOM 661 CG LEU A 46 -9.439 10.056 10.680 1.00 0.00 C ATOM 662 CD1 LEU A 46 -10.393 8.967 10.187 1.00 0.00 C ATOM 663 CD2 LEU A 46 -9.168 9.945 12.182 1.00 0.00 C ATOM 0 H LEU A 46 -5.839 9.989 10.895 1.00 0.00 H new ATOM 0 HA LEU A 46 -7.938 8.030 10.474 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -7.523 10.886 10.208 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -8.366 10.201 8.833 1.00 0.00 H new ATOM 0 HG LEU A 46 -9.931 11.014 10.511 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -11.314 9.000 10.769 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -10.622 9.133 9.134 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -9.923 7.991 10.306 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -10.113 9.958 12.724 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -8.644 9.012 12.389 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -8.554 10.786 12.504 1.00 0.00 H new ATOM 675 N ARG A 47 -5.675 8.607 8.220 1.00 0.00 N ATOM 676 CA ARG A 47 -5.137 8.141 6.954 1.00 0.00 C ATOM 677 C ARG A 47 -4.306 6.873 7.165 1.00 0.00 C ATOM 678 O ARG A 47 -3.297 6.668 6.491 1.00 0.00 O ATOM 679 CB ARG A 47 -4.262 9.212 6.299 1.00 0.00 C ATOM 680 CG ARG A 47 -5.009 10.544 6.200 1.00 0.00 C ATOM 681 CD ARG A 47 -4.176 11.685 6.787 1.00 0.00 C ATOM 682 NE ARG A 47 -4.313 12.896 5.947 1.00 0.00 N ATOM 683 CZ ARG A 47 -3.685 14.054 6.191 1.00 0.00 C ATOM 684 NH1 ARG A 47 -2.875 14.166 7.252 1.00 0.00 N ATOM 685 NH2 ARG A 47 -3.868 15.100 5.374 1.00 0.00 N ATOM 0 H ARG A 47 -5.076 9.262 8.723 1.00 0.00 H new ATOM 0 HA ARG A 47 -5.979 7.924 6.296 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -3.349 9.345 6.879 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -3.963 8.884 5.304 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -5.241 10.758 5.157 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -5.959 10.473 6.730 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -4.503 11.899 7.804 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -3.129 11.389 6.845 1.00 0.00 H new ATOM 0 HE ARG A 47 -4.924 12.846 5.132 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -2.736 13.370 7.874 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -2.397 15.048 7.438 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -4.485 15.015 4.567 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -3.390 15.982 5.560 1.00 0.00 H new ATOM 699 N VAL A 48 -4.761 6.055 8.103 1.00 0.00 N ATOM 700 CA VAL A 48 -4.072 4.814 8.411 1.00 0.00 C ATOM 701 C VAL A 48 -3.790 4.056 7.112 1.00 0.00 C ATOM 702 O VAL A 48 -2.666 3.617 6.877 1.00 0.00 O ATOM 703 CB VAL A 48 -4.890 3.997 9.414 1.00 0.00 C ATOM 704 CG1 VAL A 48 -4.833 2.505 9.082 1.00 0.00 C ATOM 705 CG2 VAL A 48 -4.419 4.258 10.846 1.00 0.00 C ATOM 0 H VAL A 48 -5.598 6.228 8.659 1.00 0.00 H new ATOM 0 HA VAL A 48 -3.111 5.018 8.884 1.00 0.00 H new ATOM 0 HB VAL A 48 -5.929 4.317 9.339 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -5.422 1.947 9.810 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -5.238 2.339 8.084 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -3.798 2.164 9.115 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -5.016 3.666 11.539 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -3.370 3.978 10.941 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -4.535 5.316 11.080 1.00 0.00 H new ATOM 715 N PRO A 49 -4.858 3.922 6.281 1.00 0.00 N ATOM 716 CA PRO A 49 -4.737 3.225 5.012 1.00 0.00 C ATOM 717 C PRO A 49 -4.000 4.085 3.983 1.00 0.00 C ATOM 718 O PRO A 49 -4.605 4.575 3.031 1.00 0.00 O ATOM 719 CB PRO A 49 -6.164 2.902 4.603 1.00 0.00 C ATOM 720 CG PRO A 49 -7.052 3.830 5.416 1.00 0.00 C ATOM 721 CD PRO A 49 -6.205 4.429 6.527 1.00 0.00 C ATOM 0 HA PRO A 49 -4.143 2.314 5.087 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -6.309 3.060 3.534 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -6.401 1.858 4.806 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -7.463 4.616 4.783 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -7.897 3.282 5.833 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -6.229 5.518 6.500 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -6.569 4.127 7.509 1.00 0.00 H new ATOM 729 N VAL A 50 -2.704 4.241 4.209 1.00 0.00 N ATOM 730 CA VAL A 50 -1.878 5.033 3.313 1.00 0.00 C ATOM 731 C VAL A 50 -0.853 4.122 2.633 1.00 0.00 C ATOM 732 O VAL A 50 -0.116 3.402 3.304 1.00 0.00 O ATOM 733 CB VAL A 50 -1.234 6.189 4.080 1.00 0.00 C ATOM 734 CG1 VAL A 50 0.060 6.644 3.402 1.00 0.00 C ATOM 735 CG2 VAL A 50 -2.211 7.356 4.235 1.00 0.00 C ATOM 0 H VAL A 50 -2.205 3.833 5.000 1.00 0.00 H new ATOM 0 HA VAL A 50 -2.487 5.481 2.528 1.00 0.00 H new ATOM 0 HB VAL A 50 -0.981 5.829 5.077 1.00 0.00 H new ATOM 0 HG11 VAL A 50 0.497 7.467 3.968 1.00 0.00 H new ATOM 0 HG12 VAL A 50 0.764 5.813 3.367 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -0.158 6.977 2.387 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -1.728 8.164 4.784 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -2.509 7.714 3.250 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -3.093 7.022 4.782 1.00 0.00 H new ATOM 745 N LEU A 51 -0.840 4.185 1.310 1.00 0.00 N ATOM 746 CA LEU A 51 0.082 3.375 0.532 1.00 0.00 C ATOM 747 C LEU A 51 1.349 4.184 0.246 1.00 0.00 C ATOM 748 O LEU A 51 1.294 5.215 -0.423 1.00 0.00 O ATOM 749 CB LEU A 51 -0.604 2.843 -0.728 1.00 0.00 C ATOM 750 CG LEU A 51 -0.563 1.326 -0.924 1.00 0.00 C ATOM 751 CD1 LEU A 51 -1.419 0.904 -2.119 1.00 0.00 C ATOM 752 CD2 LEU A 51 0.878 0.827 -1.047 1.00 0.00 C ATOM 0 H LEU A 51 -1.453 4.784 0.757 1.00 0.00 H new ATOM 0 HA LEU A 51 0.386 2.495 1.098 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -1.647 3.159 -0.711 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -0.142 3.314 -1.596 1.00 0.00 H new ATOM 0 HG LEU A 51 -0.992 0.856 -0.039 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -1.372 -0.179 -2.236 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -2.453 1.206 -1.951 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -1.043 1.383 -3.023 1.00 0.00 H new ATOM 0 HD21 LEU A 51 0.878 -0.254 -1.185 1.00 0.00 H new ATOM 0 HD22 LEU A 51 1.356 1.303 -1.903 1.00 0.00 H new ATOM 0 HD23 LEU A 51 1.428 1.077 -0.140 1.00 0.00 H new ATOM 764 N ARG A 52 2.461 3.687 0.768 1.00 0.00 N ATOM 765 CA ARG A 52 3.739 4.351 0.578 1.00 0.00 C ATOM 766 C ARG A 52 4.657 3.494 -0.295 1.00 0.00 C ATOM 767 O ARG A 52 4.396 2.309 -0.501 1.00 0.00 O ATOM 768 CB ARG A 52 4.426 4.618 1.919 1.00 0.00 C ATOM 769 CG ARG A 52 4.819 3.308 2.604 1.00 0.00 C ATOM 770 CD ARG A 52 6.340 3.182 2.714 1.00 0.00 C ATOM 771 NE ARG A 52 6.862 2.363 1.597 1.00 0.00 N ATOM 772 CZ ARG A 52 8.097 1.844 1.559 1.00 0.00 C ATOM 773 NH1 ARG A 52 8.944 2.056 2.575 1.00 0.00 N ATOM 774 NH2 ARG A 52 8.484 1.113 0.504 1.00 0.00 N ATOM 0 H ARG A 52 2.503 2.832 1.323 1.00 0.00 H new ATOM 0 HA ARG A 52 3.547 5.304 0.085 1.00 0.00 H new ATOM 0 HB2 ARG A 52 5.314 5.231 1.761 1.00 0.00 H new ATOM 0 HB3 ARG A 52 3.758 5.185 2.567 1.00 0.00 H new ATOM 0 HG2 ARG A 52 4.374 3.266 3.598 1.00 0.00 H new ATOM 0 HG3 ARG A 52 4.420 2.465 2.040 1.00 0.00 H new ATOM 0 HD2 ARG A 52 6.797 4.171 2.695 1.00 0.00 H new ATOM 0 HD3 ARG A 52 6.607 2.725 3.667 1.00 0.00 H new ATOM 0 HE ARG A 52 6.243 2.182 0.807 1.00 0.00 H new ATOM 0 HH11 ARG A 52 8.649 2.612 3.377 1.00 0.00 H new ATOM 0 HH12 ARG A 52 9.884 1.661 2.546 1.00 0.00 H new ATOM 0 HH21 ARG A 52 7.839 0.952 -0.269 1.00 0.00 H new ATOM 0 HH22 ARG A 52 9.424 0.718 0.475 1.00 0.00 H new ATOM 788 N ASP A 53 5.714 4.125 -0.786 1.00 0.00 N ATOM 789 CA ASP A 53 6.672 3.436 -1.632 1.00 0.00 C ATOM 790 C ASP A 53 8.059 3.507 -0.989 1.00 0.00 C ATOM 791 O ASP A 53 8.269 4.263 -0.041 1.00 0.00 O ATOM 792 CB ASP A 53 6.758 4.089 -3.013 1.00 0.00 C ATOM 793 CG ASP A 53 5.943 3.396 -4.107 1.00 0.00 C ATOM 794 OD1 ASP A 53 4.739 3.717 -4.208 1.00 0.00 O ATOM 795 OD2 ASP A 53 6.543 2.561 -4.818 1.00 0.00 O ATOM 0 H ASP A 53 5.927 5.107 -0.613 1.00 0.00 H new ATOM 0 HA ASP A 53 6.342 2.403 -1.741 1.00 0.00 H new ATOM 0 HB2 ASP A 53 6.423 5.123 -2.931 1.00 0.00 H new ATOM 0 HB3 ASP A 53 7.803 4.116 -3.321 1.00 0.00 H new ATOM 800 N PRO A 54 8.993 2.690 -1.544 1.00 0.00 N ATOM 801 CA PRO A 54 10.353 2.654 -1.035 1.00 0.00 C ATOM 802 C PRO A 54 11.134 3.897 -1.467 1.00 0.00 C ATOM 803 O PRO A 54 12.030 4.349 -0.757 1.00 0.00 O ATOM 804 CB PRO A 54 10.943 1.363 -1.579 1.00 0.00 C ATOM 805 CG PRO A 54 10.055 0.958 -2.745 1.00 0.00 C ATOM 806 CD PRO A 54 8.780 1.782 -2.667 1.00 0.00 C ATOM 0 HA PRO A 54 10.395 2.667 0.054 1.00 0.00 H new ATOM 0 HB2 PRO A 54 11.973 1.511 -1.905 1.00 0.00 H new ATOM 0 HB3 PRO A 54 10.960 0.588 -0.813 1.00 0.00 H new ATOM 0 HG2 PRO A 54 10.565 1.133 -3.692 1.00 0.00 H new ATOM 0 HG3 PRO A 54 9.825 -0.106 -2.698 1.00 0.00 H new ATOM 0 HD2 PRO A 54 8.606 2.331 -3.592 1.00 0.00 H new ATOM 0 HD3 PRO A 54 7.908 1.148 -2.504 1.00 0.00 H new ATOM 862 N GLU A 58 3.771 8.434 -1.585 1.00 0.00 N ATOM 863 CA GLU A 58 2.570 7.969 -0.911 1.00 0.00 C ATOM 864 C GLU A 58 1.336 8.252 -1.770 1.00 0.00 C ATOM 865 O GLU A 58 1.381 9.089 -2.671 1.00 0.00 O ATOM 866 CB GLU A 58 2.435 8.610 0.471 1.00 0.00 C ATOM 867 CG GLU A 58 3.517 8.096 1.423 1.00 0.00 C ATOM 868 CD GLU A 58 3.011 8.070 2.866 1.00 0.00 C ATOM 869 OE1 GLU A 58 2.115 8.888 3.169 1.00 0.00 O ATOM 870 OE2 GLU A 58 3.531 7.232 3.635 1.00 0.00 O ATOM 0 HA GLU A 58 2.650 6.891 -0.769 1.00 0.00 H new ATOM 0 HB2 GLU A 58 2.509 9.694 0.382 1.00 0.00 H new ATOM 0 HB3 GLU A 58 1.450 8.391 0.883 1.00 0.00 H new ATOM 0 HG2 GLU A 58 3.824 7.094 1.123 1.00 0.00 H new ATOM 0 HG3 GLU A 58 4.399 8.733 1.355 1.00 0.00 H new ATOM 877 N LEU A 59 0.263 7.539 -1.461 1.00 0.00 N ATOM 878 CA LEU A 59 -0.981 7.703 -2.193 1.00 0.00 C ATOM 879 C LEU A 59 -2.145 7.779 -1.203 1.00 0.00 C ATOM 880 O LEU A 59 -2.142 7.092 -0.182 1.00 0.00 O ATOM 881 CB LEU A 59 -1.136 6.598 -3.241 1.00 0.00 C ATOM 882 CG LEU A 59 -2.246 6.804 -4.273 1.00 0.00 C ATOM 883 CD1 LEU A 59 -1.900 7.948 -5.229 1.00 0.00 C ATOM 884 CD2 LEU A 59 -2.547 5.504 -5.021 1.00 0.00 C ATOM 0 H LEU A 59 0.230 6.846 -0.713 1.00 0.00 H new ATOM 0 HA LEU A 59 -0.974 8.640 -2.750 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -0.189 6.492 -3.771 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -1.319 5.656 -2.723 1.00 0.00 H new ATOM 0 HG LEU A 59 -3.155 7.090 -3.744 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -2.705 8.074 -5.953 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -1.774 8.870 -4.662 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -0.973 7.716 -5.754 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -3.340 5.678 -5.749 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -1.649 5.165 -5.537 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -2.867 4.741 -4.311 1.00 0.00 H new ATOM 896 N ASP A 60 -3.112 8.620 -1.539 1.00 0.00 N ATOM 897 CA ASP A 60 -4.279 8.794 -0.692 1.00 0.00 C ATOM 898 C ASP A 60 -4.926 7.432 -0.435 1.00 0.00 C ATOM 899 O ASP A 60 -4.684 6.477 -1.171 1.00 0.00 O ATOM 900 CB ASP A 60 -5.320 9.692 -1.365 1.00 0.00 C ATOM 901 CG ASP A 60 -5.981 10.719 -0.444 1.00 0.00 C ATOM 902 OD1 ASP A 60 -5.910 10.507 0.786 1.00 0.00 O ATOM 903 OD2 ASP A 60 -6.543 11.692 -0.990 1.00 0.00 O ATOM 0 H ASP A 60 -3.111 9.188 -2.386 1.00 0.00 H new ATOM 0 HA ASP A 60 -3.952 9.256 0.240 1.00 0.00 H new ATOM 0 HB2 ASP A 60 -4.843 10.221 -2.190 1.00 0.00 H new ATOM 0 HB3 ASP A 60 -6.097 9.061 -1.797 1.00 0.00 H new ATOM 908 N TRP A 61 -5.736 7.385 0.613 1.00 0.00 N ATOM 909 CA TRP A 61 -6.419 6.155 0.976 1.00 0.00 C ATOM 910 C TRP A 61 -7.419 5.824 -0.134 1.00 0.00 C ATOM 911 O TRP A 61 -7.414 4.717 -0.669 1.00 0.00 O ATOM 912 CB TRP A 61 -7.074 6.278 2.353 1.00 0.00 C ATOM 913 CG TRP A 61 -8.470 5.656 2.437 1.00 0.00 C ATOM 914 CD1 TRP A 61 -9.585 6.198 2.944 1.00 0.00 C ATOM 915 CD2 TRP A 61 -8.855 4.344 1.976 1.00 0.00 C ATOM 916 NE1 TRP A 61 -10.657 5.335 2.844 1.00 0.00 N ATOM 917 CE2 TRP A 61 -10.199 4.172 2.237 1.00 0.00 C ATOM 918 CE3 TRP A 61 -8.094 3.336 1.358 1.00 0.00 C ATOM 919 CZ2 TRP A 61 -10.899 3.003 1.915 1.00 0.00 C ATOM 920 CZ3 TRP A 61 -8.808 2.174 1.043 1.00 0.00 C ATOM 921 CH2 TRP A 61 -10.161 1.985 1.299 1.00 0.00 C ATOM 0 H TRP A 61 -5.934 8.179 1.222 1.00 0.00 H new ATOM 0 HA TRP A 61 -5.710 5.331 1.063 1.00 0.00 H new ATOM 0 HB2 TRP A 61 -6.431 5.803 3.094 1.00 0.00 H new ATOM 0 HB3 TRP A 61 -7.141 7.333 2.619 1.00 0.00 H new ATOM 0 HD1 TRP A 61 -9.638 7.186 3.377 1.00 0.00 H new ATOM 0 HE1 TRP A 61 -11.610 5.517 3.158 1.00 0.00 H new ATOM 0 HE3 TRP A 61 -7.042 3.449 1.143 1.00 0.00 H new ATOM 0 HZ2 TRP A 61 -11.952 2.892 2.130 1.00 0.00 H new ATOM 0 HZ3 TRP A 61 -8.270 1.367 0.568 1.00 0.00 H new ATOM 0 HH2 TRP A 61 -10.641 1.057 1.024 1.00 0.00 H new ATOM 932 N PRO A 62 -8.275 6.831 -0.455 1.00 0.00 N ATOM 933 CA PRO A 62 -9.279 6.658 -1.492 1.00 0.00 C ATOM 934 C PRO A 62 -8.644 6.706 -2.883 1.00 0.00 C ATOM 935 O PRO A 62 -8.167 7.755 -3.315 1.00 0.00 O ATOM 936 CB PRO A 62 -10.283 7.775 -1.258 1.00 0.00 C ATOM 937 CG PRO A 62 -9.568 8.804 -0.398 1.00 0.00 C ATOM 938 CD PRO A 62 -8.310 8.156 0.157 1.00 0.00 C ATOM 0 HA PRO A 62 -9.768 5.685 -1.446 1.00 0.00 H new ATOM 0 HB2 PRO A 62 -10.608 8.213 -2.202 1.00 0.00 H new ATOM 0 HB3 PRO A 62 -11.175 7.400 -0.757 1.00 0.00 H new ATOM 0 HG2 PRO A 62 -9.315 9.685 -0.988 1.00 0.00 H new ATOM 0 HG3 PRO A 62 -10.214 9.139 0.413 1.00 0.00 H new ATOM 0 HD2 PRO A 62 -7.421 8.734 -0.098 1.00 0.00 H new ATOM 0 HD3 PRO A 62 -8.346 8.089 1.244 1.00 0.00 H new ATOM 946 N PHE A 63 -8.659 5.559 -3.546 1.00 0.00 N ATOM 947 CA PHE A 63 -8.090 5.458 -4.879 1.00 0.00 C ATOM 948 C PHE A 63 -8.781 4.358 -5.687 1.00 0.00 C ATOM 949 O PHE A 63 -9.719 3.724 -5.205 1.00 0.00 O ATOM 950 CB PHE A 63 -6.613 5.098 -4.710 1.00 0.00 C ATOM 951 CG PHE A 63 -6.326 4.194 -3.509 1.00 0.00 C ATOM 952 CD1 PHE A 63 -7.179 3.180 -3.203 1.00 0.00 C ATOM 953 CD2 PHE A 63 -5.219 4.406 -2.748 1.00 0.00 C ATOM 954 CE1 PHE A 63 -6.913 2.341 -2.088 1.00 0.00 C ATOM 955 CE2 PHE A 63 -4.953 3.567 -1.633 1.00 0.00 C ATOM 956 CZ PHE A 63 -5.806 2.552 -1.327 1.00 0.00 C ATOM 0 H PHE A 63 -9.056 4.692 -3.185 1.00 0.00 H new ATOM 0 HA PHE A 63 -8.220 6.400 -5.411 1.00 0.00 H new ATOM 0 HB2 PHE A 63 -6.264 4.603 -5.616 1.00 0.00 H new ATOM 0 HB3 PHE A 63 -6.035 6.017 -4.607 1.00 0.00 H new ATOM 0 HD1 PHE A 63 -8.058 3.013 -3.807 1.00 0.00 H new ATOM 0 HD2 PHE A 63 -4.542 5.212 -2.991 1.00 0.00 H new ATOM 0 HE1 PHE A 63 -7.590 1.535 -1.845 1.00 0.00 H new ATOM 0 HE2 PHE A 63 -4.074 3.735 -1.028 1.00 0.00 H new ATOM 0 HZ PHE A 63 -5.604 1.914 -0.480 1.00 0.00 H new ATOM 966 N ASP A 64 -8.292 4.165 -6.903 1.00 0.00 N ATOM 967 CA ASP A 64 -8.851 3.152 -7.783 1.00 0.00 C ATOM 968 C ASP A 64 -7.744 2.184 -8.207 1.00 0.00 C ATOM 969 O ASP A 64 -6.640 2.223 -7.666 1.00 0.00 O ATOM 970 CB ASP A 64 -9.436 3.783 -9.047 1.00 0.00 C ATOM 971 CG ASP A 64 -10.316 5.012 -8.809 1.00 0.00 C ATOM 972 OD1 ASP A 64 -9.961 5.796 -7.902 1.00 0.00 O ATOM 973 OD2 ASP A 64 -11.323 5.140 -9.538 1.00 0.00 O ATOM 0 H ASP A 64 -7.515 4.693 -7.300 1.00 0.00 H new ATOM 0 HA ASP A 64 -9.641 2.633 -7.240 1.00 0.00 H new ATOM 0 HB2 ASP A 64 -8.616 4.065 -9.707 1.00 0.00 H new ATOM 0 HB3 ASP A 64 -10.024 3.030 -9.572 1.00 0.00 H new ATOM 978 N ALA A 65 -8.078 1.339 -9.171 1.00 0.00 N ATOM 979 CA ALA A 65 -7.127 0.363 -9.674 1.00 0.00 C ATOM 980 C ALA A 65 -6.154 1.052 -10.633 1.00 0.00 C ATOM 981 O ALA A 65 -4.940 0.916 -10.495 1.00 0.00 O ATOM 982 CB ALA A 65 -7.881 -0.791 -10.338 1.00 0.00 C ATOM 0 H ALA A 65 -8.995 1.310 -9.617 1.00 0.00 H new ATOM 0 HA ALA A 65 -6.542 -0.058 -8.857 1.00 0.00 H new ATOM 0 HB1 ALA A 65 -7.167 -1.523 -10.715 1.00 0.00 H new ATOM 0 HB2 ALA A 65 -8.536 -1.266 -9.607 1.00 0.00 H new ATOM 0 HB3 ALA A 65 -8.478 -0.407 -11.165 1.00 0.00 H new ATOM 988 N PRO A 66 -6.740 1.797 -11.609 1.00 0.00 N ATOM 989 CA PRO A 66 -5.939 2.508 -12.591 1.00 0.00 C ATOM 990 C PRO A 66 -5.298 3.754 -11.977 1.00 0.00 C ATOM 991 O PRO A 66 -4.303 4.262 -12.491 1.00 0.00 O ATOM 992 CB PRO A 66 -6.900 2.831 -13.723 1.00 0.00 C ATOM 993 CG PRO A 66 -8.296 2.703 -13.135 1.00 0.00 C ATOM 994 CD PRO A 66 -8.176 1.981 -11.802 1.00 0.00 C ATOM 0 HA PRO A 66 -5.099 1.917 -12.956 1.00 0.00 H new ATOM 0 HB2 PRO A 66 -6.728 3.837 -14.106 1.00 0.00 H new ATOM 0 HB3 PRO A 66 -6.764 2.144 -14.559 1.00 0.00 H new ATOM 0 HG2 PRO A 66 -8.744 3.687 -12.997 1.00 0.00 H new ATOM 0 HG3 PRO A 66 -8.946 2.149 -13.812 1.00 0.00 H new ATOM 0 HD2 PRO A 66 -8.613 2.567 -10.993 1.00 0.00 H new ATOM 0 HD3 PRO A 66 -8.699 1.025 -11.821 1.00 0.00 H new ATOM 1002 N ARG A 67 -5.894 4.210 -10.885 1.00 0.00 N ATOM 1003 CA ARG A 67 -5.394 5.387 -10.196 1.00 0.00 C ATOM 1004 C ARG A 67 -4.244 5.006 -9.261 1.00 0.00 C ATOM 1005 O ARG A 67 -3.325 5.795 -9.048 1.00 0.00 O ATOM 1006 CB ARG A 67 -6.501 6.062 -9.383 1.00 0.00 C ATOM 1007 CG ARG A 67 -6.487 7.578 -9.590 1.00 0.00 C ATOM 1008 CD ARG A 67 -7.906 8.117 -9.785 1.00 0.00 C ATOM 1009 NE ARG A 67 -7.970 8.939 -11.014 1.00 0.00 N ATOM 1010 CZ ARG A 67 -7.456 10.171 -11.122 1.00 0.00 C ATOM 1011 NH1 ARG A 67 -6.836 10.732 -10.075 1.00 0.00 N ATOM 1012 NH2 ARG A 67 -7.561 10.843 -12.277 1.00 0.00 N ATOM 0 H ARG A 67 -6.719 3.785 -10.461 1.00 0.00 H new ATOM 0 HA ARG A 67 -5.036 6.086 -10.952 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -7.470 5.660 -9.678 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -6.370 5.835 -8.325 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -6.025 8.062 -8.729 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -5.878 7.824 -10.459 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -8.612 7.289 -9.854 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -8.199 8.715 -8.922 1.00 0.00 H new ATOM 0 HE ARG A 67 -8.435 8.542 -11.830 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -6.756 10.221 -9.196 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -6.444 11.670 -10.157 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -8.033 10.416 -13.074 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -7.169 11.781 -12.359 1.00 0.00 H new ATOM 1026 N LEU A 68 -4.334 3.797 -8.727 1.00 0.00 N ATOM 1027 CA LEU A 68 -3.313 3.301 -7.820 1.00 0.00 C ATOM 1028 C LEU A 68 -2.108 2.819 -8.630 1.00 0.00 C ATOM 1029 O LEU A 68 -0.963 3.022 -8.227 1.00 0.00 O ATOM 1030 CB LEU A 68 -3.895 2.235 -6.889 1.00 0.00 C ATOM 1031 CG LEU A 68 -3.012 1.820 -5.710 1.00 0.00 C ATOM 1032 CD1 LEU A 68 -3.573 2.353 -4.391 1.00 0.00 C ATOM 1033 CD2 LEU A 68 -2.816 0.303 -5.679 1.00 0.00 C ATOM 0 H LEU A 68 -5.099 3.146 -8.905 1.00 0.00 H new ATOM 0 HA LEU A 68 -2.960 4.101 -7.169 1.00 0.00 H new ATOM 0 HB2 LEU A 68 -4.843 2.603 -6.496 1.00 0.00 H new ATOM 0 HB3 LEU A 68 -4.118 1.347 -7.480 1.00 0.00 H new ATOM 0 HG LEU A 68 -2.028 2.269 -5.846 1.00 0.00 H new ATOM 0 HD11 LEU A 68 -2.927 2.044 -3.569 1.00 0.00 H new ATOM 0 HD12 LEU A 68 -3.617 3.441 -4.428 1.00 0.00 H new ATOM 0 HD13 LEU A 68 -4.575 1.954 -4.234 1.00 0.00 H new ATOM 0 HD21 LEU A 68 -2.185 0.035 -4.832 1.00 0.00 H new ATOM 0 HD22 LEU A 68 -3.785 -0.187 -5.579 1.00 0.00 H new ATOM 0 HD23 LEU A 68 -2.339 -0.021 -6.604 1.00 0.00 H new ATOM 1045 N ARG A 69 -2.406 2.190 -9.757 1.00 0.00 N ATOM 1046 CA ARG A 69 -1.361 1.678 -10.627 1.00 0.00 C ATOM 1047 C ARG A 69 -0.639 2.832 -11.326 1.00 0.00 C ATOM 1048 O ARG A 69 0.590 2.879 -11.346 1.00 0.00 O ATOM 1049 CB ARG A 69 -1.938 0.732 -11.682 1.00 0.00 C ATOM 1050 CG ARG A 69 -0.838 0.203 -12.604 1.00 0.00 C ATOM 1051 CD ARG A 69 -0.179 -1.045 -12.012 1.00 0.00 C ATOM 1052 NE ARG A 69 -0.051 -2.091 -13.052 1.00 0.00 N ATOM 1053 CZ ARG A 69 0.533 -3.280 -12.852 1.00 0.00 C ATOM 1054 NH1 ARG A 69 1.046 -3.582 -11.652 1.00 0.00 N ATOM 1055 NH2 ARG A 69 0.604 -4.168 -13.853 1.00 0.00 N ATOM 0 H ARG A 69 -3.356 2.023 -10.088 1.00 0.00 H new ATOM 0 HA ARG A 69 -0.654 1.126 -10.008 1.00 0.00 H new ATOM 0 HB2 ARG A 69 -2.439 -0.103 -11.192 1.00 0.00 H new ATOM 0 HB3 ARG A 69 -2.691 1.255 -12.271 1.00 0.00 H new ATOM 0 HG2 ARG A 69 -1.260 -0.033 -13.581 1.00 0.00 H new ATOM 0 HG3 ARG A 69 -0.086 0.976 -12.760 1.00 0.00 H new ATOM 0 HD2 ARG A 69 0.804 -0.793 -11.615 1.00 0.00 H new ATOM 0 HD3 ARG A 69 -0.773 -1.420 -11.179 1.00 0.00 H new ATOM 0 HE ARG A 69 -0.431 -1.894 -13.978 1.00 0.00 H new ATOM 0 HH11 ARG A 69 0.992 -2.906 -10.890 1.00 0.00 H new ATOM 0 HH12 ARG A 69 1.490 -4.488 -11.501 1.00 0.00 H new ATOM 0 HH21 ARG A 69 0.213 -3.939 -14.767 1.00 0.00 H new ATOM 0 HH22 ARG A 69 1.049 -5.073 -13.701 1.00 0.00 H new ATOM 1069 N ALA A 70 -1.434 3.734 -11.883 1.00 0.00 N ATOM 1070 CA ALA A 70 -0.886 4.884 -12.582 1.00 0.00 C ATOM 1071 C ALA A 70 0.055 5.643 -11.645 1.00 0.00 C ATOM 1072 O ALA A 70 1.018 6.262 -12.095 1.00 0.00 O ATOM 1073 CB ALA A 70 -2.029 5.761 -13.097 1.00 0.00 C ATOM 0 H ALA A 70 -2.453 3.692 -11.864 1.00 0.00 H new ATOM 0 HA ALA A 70 -0.304 4.566 -13.447 1.00 0.00 H new ATOM 0 HB1 ALA A 70 -1.618 6.624 -13.621 1.00 0.00 H new ATOM 0 HB2 ALA A 70 -2.651 5.183 -13.781 1.00 0.00 H new ATOM 0 HB3 ALA A 70 -2.633 6.102 -12.256 1.00 0.00 H new ATOM 1079 N TRP A 71 -0.256 5.571 -10.359 1.00 0.00 N ATOM 1080 CA TRP A 71 0.549 6.244 -9.355 1.00 0.00 C ATOM 1081 C TRP A 71 1.896 5.522 -9.267 1.00 0.00 C ATOM 1082 O TRP A 71 2.937 6.159 -9.115 1.00 0.00 O ATOM 1083 CB TRP A 71 -0.184 6.306 -8.014 1.00 0.00 C ATOM 1084 CG TRP A 71 0.695 6.749 -6.843 1.00 0.00 C ATOM 1085 CD1 TRP A 71 1.128 7.985 -6.559 1.00 0.00 C ATOM 1086 CD2 TRP A 71 1.233 5.905 -5.804 1.00 0.00 C ATOM 1087 NE1 TRP A 71 1.904 7.999 -5.417 1.00 0.00 N ATOM 1088 CE2 TRP A 71 1.969 6.694 -4.943 1.00 0.00 C ATOM 1089 CE3 TRP A 71 1.102 4.521 -5.597 1.00 0.00 C ATOM 1090 CZ2 TRP A 71 2.632 6.189 -3.818 1.00 0.00 C ATOM 1091 CZ3 TRP A 71 1.771 4.032 -4.468 1.00 0.00 C ATOM 1092 CH2 TRP A 71 2.516 4.813 -3.593 1.00 0.00 C ATOM 0 H TRP A 71 -1.055 5.056 -9.990 1.00 0.00 H new ATOM 0 HA TRP A 71 0.727 7.282 -9.637 1.00 0.00 H new ATOM 0 HB2 TRP A 71 -1.025 6.993 -8.103 1.00 0.00 H new ATOM 0 HB3 TRP A 71 -0.598 5.322 -7.792 1.00 0.00 H new ATOM 0 HD1 TRP A 71 0.899 8.860 -7.149 1.00 0.00 H new ATOM 0 HE1 TRP A 71 2.348 8.816 -4.998 1.00 0.00 H new ATOM 0 HE3 TRP A 71 0.530 3.885 -6.257 1.00 0.00 H new ATOM 0 HZ2 TRP A 71 3.202 6.827 -3.159 1.00 0.00 H new ATOM 0 HZ3 TRP A 71 1.703 2.974 -4.263 1.00 0.00 H new ATOM 0 HH2 TRP A 71 3.004 4.360 -2.743 1.00 0.00 H new ATOM 1103 N LEU A 72 1.831 4.203 -9.367 1.00 0.00 N ATOM 1104 CA LEU A 72 3.032 3.388 -9.301 1.00 0.00 C ATOM 1105 C LEU A 72 3.932 3.715 -10.494 1.00 0.00 C ATOM 1106 O LEU A 72 5.113 4.014 -10.321 1.00 0.00 O ATOM 1107 CB LEU A 72 2.668 1.905 -9.194 1.00 0.00 C ATOM 1108 CG LEU A 72 1.937 1.484 -7.917 1.00 0.00 C ATOM 1109 CD1 LEU A 72 1.178 0.173 -8.127 1.00 0.00 C ATOM 1110 CD2 LEU A 72 2.904 1.403 -6.734 1.00 0.00 C ATOM 0 H LEU A 72 0.966 3.678 -9.493 1.00 0.00 H new ATOM 0 HA LEU A 72 3.600 3.620 -8.400 1.00 0.00 H new ATOM 0 HB2 LEU A 72 2.045 1.642 -10.049 1.00 0.00 H new ATOM 0 HB3 LEU A 72 3.584 1.320 -9.274 1.00 0.00 H new ATOM 0 HG LEU A 72 1.198 2.249 -7.678 1.00 0.00 H new ATOM 0 HD11 LEU A 72 0.667 -0.104 -7.205 1.00 0.00 H new ATOM 0 HD12 LEU A 72 0.445 0.301 -8.923 1.00 0.00 H new ATOM 0 HD13 LEU A 72 1.880 -0.614 -8.403 1.00 0.00 H new ATOM 0 HD21 LEU A 72 2.360 1.102 -5.839 1.00 0.00 H new ATOM 0 HD22 LEU A 72 3.682 0.670 -6.949 1.00 0.00 H new ATOM 0 HD23 LEU A 72 3.361 2.379 -6.570 1.00 0.00 H new ATOM 1122 N ASP A 73 3.339 3.649 -11.677 1.00 0.00 N ATOM 1123 CA ASP A 73 4.073 3.935 -12.898 1.00 0.00 C ATOM 1124 C ASP A 73 4.513 5.400 -12.892 1.00 0.00 C ATOM 1125 O ASP A 73 5.636 5.716 -13.282 1.00 0.00 O ATOM 1126 CB ASP A 73 3.197 3.709 -14.132 1.00 0.00 C ATOM 1127 CG ASP A 73 3.169 2.270 -14.651 1.00 0.00 C ATOM 1128 OD1 ASP A 73 3.361 1.361 -13.814 1.00 0.00 O ATOM 1129 OD2 ASP A 73 2.956 2.111 -15.872 1.00 0.00 O ATOM 0 H ASP A 73 2.359 3.402 -11.816 1.00 0.00 H new ATOM 0 HA ASP A 73 4.933 3.267 -12.939 1.00 0.00 H new ATOM 0 HB2 ASP A 73 2.178 4.014 -13.896 1.00 0.00 H new ATOM 0 HB3 ASP A 73 3.548 4.361 -14.932 1.00 0.00 H new