USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 347 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 44 THR OG1 : rot 180:sc= -0.481 USER MOD Set 1.2: A 58 THR OG1 : rot -68:sc= 0.312 USER MOD Set 2.1: A 33 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 35 MET CE :methyl 171:sc= 0 (180deg=-0.134) USER MOD Single : A 9 HIS : no HD1:sc=-0.00671 X(o=-0.0067,f=0) USER MOD Single : A 10 CYS SG : rot -170:sc= -0.224 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -2.02! K(o=-2!,f=-0.43) USER MOD Single : A 25 SER OG : rot 22:sc= 0.0738 USER MOD Single : A 26 MET CE :methyl 175:sc= -0.689 (180deg=-0.821) USER MOD Single : A 39 LYS NZ :NH3+ 167:sc=-0.00202 (180deg=-0.0956) USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 73 N HIS A 9 -8.836 -0.088 -0.576 1.00 0.00 N ATOM 74 CA HIS A 9 -8.330 -0.754 0.619 1.00 0.00 C ATOM 75 C HIS A 9 -7.150 -1.659 0.279 1.00 0.00 C ATOM 76 O HIS A 9 -7.289 -2.616 -0.484 1.00 0.00 O ATOM 77 CB HIS A 9 -9.440 -1.570 1.282 1.00 0.00 C ATOM 78 CG HIS A 9 -10.559 -0.733 1.821 1.00 0.00 C ATOM 79 ND1 HIS A 9 -11.858 -1.186 1.918 1.00 0.00 N ATOM 80 CD2 HIS A 9 -10.567 0.534 2.296 1.00 0.00 C ATOM 81 CE1 HIS A 9 -12.617 -0.232 2.427 1.00 0.00 C ATOM 82 NE2 HIS A 9 -11.858 0.822 2.665 1.00 0.00 N ATOM 0 HA HIS A 9 -7.988 0.012 1.315 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -9.843 -2.277 0.556 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -9.012 -2.157 2.095 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -9.717 1.195 2.371 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -13.678 -0.302 2.616 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -12.179 1.707 3.059 1.00 0.00 H new ATOM 91 N CYS A 10 -5.990 -1.351 0.849 1.00 0.00 N ATOM 92 CA CYS A 10 -4.786 -2.136 0.604 1.00 0.00 C ATOM 93 C CYS A 10 -3.986 -2.320 1.890 1.00 0.00 C ATOM 94 O CYS A 10 -4.075 -1.508 2.810 1.00 0.00 O ATOM 95 CB CYS A 10 -3.918 -1.459 -0.458 1.00 0.00 C ATOM 96 SG CYS A 10 -3.092 0.045 0.112 1.00 0.00 S ATOM 0 H CYS A 10 -5.858 -0.563 1.484 1.00 0.00 H new ATOM 0 HA CYS A 10 -5.090 -3.118 0.242 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.164 -2.167 -0.801 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.540 -1.215 -1.319 1.00 0.00 H new ATOM 0 HG CYS A 10 -2.555 0.656 -0.902 1.00 0.00 H new ATOM 102 N VAL A 11 -3.206 -3.395 1.947 1.00 0.00 N ATOM 103 CA VAL A 11 -2.391 -3.687 3.120 1.00 0.00 C ATOM 104 C VAL A 11 -0.945 -3.967 2.728 1.00 0.00 C ATOM 105 O VAL A 11 -0.679 -4.728 1.798 1.00 0.00 O ATOM 106 CB VAL A 11 -2.943 -4.894 3.901 1.00 0.00 C ATOM 107 CG1 VAL A 11 -4.333 -4.591 4.440 1.00 0.00 C ATOM 108 CG2 VAL A 11 -2.964 -6.134 3.020 1.00 0.00 C ATOM 0 H VAL A 11 -3.121 -4.078 1.194 1.00 0.00 H new ATOM 0 HA VAL A 11 -2.427 -2.804 3.758 1.00 0.00 H new ATOM 0 HB VAL A 11 -2.285 -5.088 4.748 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -4.707 -5.455 4.989 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -4.285 -3.730 5.107 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -5.005 -4.370 3.611 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -3.357 -6.977 3.588 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -3.599 -5.953 2.153 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -1.951 -6.361 2.687 1.00 0.00 H new ATOM 118 N ALA A 12 -0.013 -3.347 3.445 1.00 0.00 N ATOM 119 CA ALA A 12 1.408 -3.532 3.174 1.00 0.00 C ATOM 120 C ALA A 12 1.758 -5.013 3.068 1.00 0.00 C ATOM 121 O ALA A 12 1.404 -5.807 3.939 1.00 0.00 O ATOM 122 CB ALA A 12 2.243 -2.866 4.257 1.00 0.00 C ATOM 0 H ALA A 12 -0.216 -2.713 4.217 1.00 0.00 H new ATOM 0 HA ALA A 12 1.634 -3.063 2.217 1.00 0.00 H new ATOM 0 HB1 ALA A 12 3.302 -3.012 4.042 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.022 -1.799 4.282 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.005 -3.309 5.224 1.00 0.00 H new ATOM 128 N ILE A 13 2.455 -5.376 1.997 1.00 0.00 N ATOM 129 CA ILE A 13 2.853 -6.761 1.778 1.00 0.00 C ATOM 130 C ILE A 13 4.164 -7.075 2.491 1.00 0.00 C ATOM 131 O ILE A 13 4.298 -8.113 3.139 1.00 0.00 O ATOM 132 CB ILE A 13 3.010 -7.072 0.278 1.00 0.00 C ATOM 133 CG1 ILE A 13 1.797 -6.558 -0.501 1.00 0.00 C ATOM 134 CG2 ILE A 13 3.189 -8.567 0.063 1.00 0.00 C ATOM 135 CD1 ILE A 13 1.929 -6.720 -1.999 1.00 0.00 C ATOM 0 H ILE A 13 2.756 -4.730 1.267 1.00 0.00 H new ATOM 0 HA ILE A 13 2.060 -7.386 2.188 1.00 0.00 H new ATOM 0 HB ILE A 13 3.899 -6.562 -0.093 1.00 0.00 H new ATOM 0 HG12 ILE A 13 0.907 -7.089 -0.163 1.00 0.00 H new ATOM 0 HG13 ILE A 13 1.647 -5.504 -0.269 1.00 0.00 H new ATOM 0 HG21 ILE A 13 3.299 -8.771 -1.002 1.00 0.00 H new ATOM 0 HG22 ILE A 13 4.080 -8.906 0.591 1.00 0.00 H new ATOM 0 HG23 ILE A 13 2.317 -9.097 0.446 1.00 0.00 H new ATOM 0 HD11 ILE A 13 1.034 -6.335 -2.487 1.00 0.00 H new ATOM 0 HD12 ILE A 13 2.800 -6.166 -2.349 1.00 0.00 H new ATOM 0 HD13 ILE A 13 2.049 -7.776 -2.242 1.00 0.00 H new ATOM 147 N TYR A 14 5.129 -6.170 2.367 1.00 0.00 N ATOM 148 CA TYR A 14 6.431 -6.350 2.999 1.00 0.00 C ATOM 149 C TYR A 14 6.869 -5.078 3.718 1.00 0.00 C ATOM 150 O TYR A 14 6.402 -3.982 3.404 1.00 0.00 O ATOM 151 CB TYR A 14 7.477 -6.746 1.955 1.00 0.00 C ATOM 152 CG TYR A 14 6.979 -7.762 0.953 1.00 0.00 C ATOM 153 CD1 TYR A 14 6.856 -9.103 1.296 1.00 0.00 C ATOM 154 CD2 TYR A 14 6.630 -7.381 -0.337 1.00 0.00 C ATOM 155 CE1 TYR A 14 6.402 -10.035 0.383 1.00 0.00 C ATOM 156 CE2 TYR A 14 6.173 -8.306 -1.256 1.00 0.00 C ATOM 157 CZ TYR A 14 6.062 -9.632 -0.891 1.00 0.00 C ATOM 158 OH TYR A 14 5.608 -10.557 -1.803 1.00 0.00 O ATOM 0 H TYR A 14 5.034 -5.305 1.835 1.00 0.00 H new ATOM 0 HA TYR A 14 6.342 -7.148 3.736 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.803 -5.852 1.422 1.00 0.00 H new ATOM 0 HB3 TYR A 14 8.352 -7.150 2.465 1.00 0.00 H new ATOM 0 HD1 TYR A 14 7.120 -9.422 2.293 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.717 -6.344 -0.626 1.00 0.00 H new ATOM 0 HE1 TYR A 14 6.314 -11.074 0.666 1.00 0.00 H new ATOM 0 HE2 TYR A 14 5.904 -7.993 -2.254 1.00 0.00 H new ATOM 0 HH TYR A 14 5.411 -10.110 -2.652 1.00 0.00 H new ATOM 168 N HIS A 15 7.768 -5.231 4.684 1.00 0.00 N ATOM 169 CA HIS A 15 8.271 -4.095 5.448 1.00 0.00 C ATOM 170 C HIS A 15 8.946 -3.080 4.530 1.00 0.00 C ATOM 171 O HIS A 15 10.001 -3.350 3.957 1.00 0.00 O ATOM 172 CB HIS A 15 9.257 -4.568 6.516 1.00 0.00 C ATOM 173 CG HIS A 15 10.143 -3.479 7.038 1.00 0.00 C ATOM 174 ND1 HIS A 15 10.008 -2.940 8.300 1.00 0.00 N ATOM 175 CD2 HIS A 15 11.181 -2.829 6.462 1.00 0.00 C ATOM 176 CE1 HIS A 15 10.924 -2.004 8.477 1.00 0.00 C ATOM 177 NE2 HIS A 15 11.649 -1.918 7.377 1.00 0.00 N ATOM 0 H HIS A 15 8.164 -6.131 4.957 1.00 0.00 H new ATOM 0 HA HIS A 15 7.424 -3.612 5.935 1.00 0.00 H new ATOM 0 HB2 HIS A 15 8.700 -5.001 7.347 1.00 0.00 H new ATOM 0 HB3 HIS A 15 9.877 -5.362 6.100 1.00 0.00 H new ATOM 0 HD2 HIS A 15 11.569 -2.996 5.468 1.00 0.00 H new ATOM 0 HE1 HIS A 15 11.057 -1.411 9.369 1.00 0.00 H new ATOM 0 HE2 HIS A 15 12.430 -1.279 7.230 1.00 0.00 H new ATOM 186 N PHE A 16 8.329 -1.910 4.395 1.00 0.00 N ATOM 187 CA PHE A 16 8.869 -0.855 3.546 1.00 0.00 C ATOM 188 C PHE A 16 9.148 0.407 4.358 1.00 0.00 C ATOM 189 O PHE A 16 8.285 0.890 5.090 1.00 0.00 O ATOM 190 CB PHE A 16 7.895 -0.538 2.409 1.00 0.00 C ATOM 191 CG PHE A 16 8.372 0.557 1.499 1.00 0.00 C ATOM 192 CD1 PHE A 16 8.082 1.883 1.777 1.00 0.00 C ATOM 193 CD2 PHE A 16 9.111 0.261 0.365 1.00 0.00 C ATOM 194 CE1 PHE A 16 8.520 2.893 0.940 1.00 0.00 C ATOM 195 CE2 PHE A 16 9.552 1.266 -0.475 1.00 0.00 C ATOM 196 CZ PHE A 16 9.257 2.584 -0.186 1.00 0.00 C ATOM 0 H PHE A 16 7.455 -1.669 4.863 1.00 0.00 H new ATOM 0 HA PHE A 16 9.809 -1.209 3.122 1.00 0.00 H new ATOM 0 HB2 PHE A 16 7.729 -1.441 1.822 1.00 0.00 H new ATOM 0 HB3 PHE A 16 6.933 -0.253 2.834 1.00 0.00 H new ATOM 0 HD1 PHE A 16 7.507 2.131 2.657 1.00 0.00 H new ATOM 0 HD2 PHE A 16 9.345 -0.768 0.135 1.00 0.00 H new ATOM 0 HE1 PHE A 16 8.286 3.923 1.167 1.00 0.00 H new ATOM 0 HE2 PHE A 16 10.126 1.021 -1.356 1.00 0.00 H new ATOM 0 HZ PHE A 16 9.602 3.371 -0.840 1.00 0.00 H new ATOM 206 N GLU A 17 10.361 0.934 4.222 1.00 0.00 N ATOM 207 CA GLU A 17 10.755 2.138 4.944 1.00 0.00 C ATOM 208 C GLU A 17 10.963 3.305 3.983 1.00 0.00 C ATOM 209 O GLU A 17 11.757 3.218 3.047 1.00 0.00 O ATOM 210 CB GLU A 17 12.036 1.885 5.741 1.00 0.00 C ATOM 211 CG GLU A 17 13.212 1.452 4.882 1.00 0.00 C ATOM 212 CD GLU A 17 14.281 0.727 5.678 1.00 0.00 C ATOM 213 OE1 GLU A 17 14.790 1.313 6.657 1.00 0.00 O ATOM 214 OE2 GLU A 17 14.607 -0.425 5.324 1.00 0.00 O ATOM 0 H GLU A 17 11.087 0.547 3.619 1.00 0.00 H new ATOM 0 HA GLU A 17 9.952 2.397 5.634 1.00 0.00 H new ATOM 0 HB2 GLU A 17 12.305 2.794 6.279 1.00 0.00 H new ATOM 0 HB3 GLU A 17 11.842 1.117 6.490 1.00 0.00 H new ATOM 0 HG2 GLU A 17 12.854 0.801 4.084 1.00 0.00 H new ATOM 0 HG3 GLU A 17 13.651 2.328 4.405 1.00 0.00 H new ATOM 286 N ILE A 24 6.527 6.843 2.503 1.00 0.00 N ATOM 287 CA ILE A 24 6.044 6.569 3.851 1.00 0.00 C ATOM 288 C ILE A 24 6.446 5.169 4.304 1.00 0.00 C ATOM 289 O ILE A 24 6.577 4.255 3.490 1.00 0.00 O ATOM 290 CB ILE A 24 4.512 6.704 3.938 1.00 0.00 C ATOM 291 CG1 ILE A 24 4.023 6.314 5.335 1.00 0.00 C ATOM 292 CG2 ILE A 24 3.843 5.844 2.877 1.00 0.00 C ATOM 293 CD1 ILE A 24 2.581 6.688 5.596 1.00 0.00 C ATOM 0 HA ILE A 24 6.504 7.308 4.508 1.00 0.00 H new ATOM 0 HB ILE A 24 4.243 7.744 3.756 1.00 0.00 H new ATOM 0 HG12 ILE A 24 4.140 5.238 5.465 1.00 0.00 H new ATOM 0 HG13 ILE A 24 4.656 6.796 6.080 1.00 0.00 H new ATOM 0 HG21 ILE A 24 2.761 5.950 2.952 1.00 0.00 H new ATOM 0 HG22 ILE A 24 4.172 6.164 1.888 1.00 0.00 H new ATOM 0 HG23 ILE A 24 4.116 4.800 3.029 1.00 0.00 H new ATOM 0 HD11 ILE A 24 2.302 6.382 6.604 1.00 0.00 H new ATOM 0 HD12 ILE A 24 2.462 7.767 5.498 1.00 0.00 H new ATOM 0 HD13 ILE A 24 1.938 6.185 4.874 1.00 0.00 H new ATOM 305 N SER A 25 6.638 5.009 5.610 1.00 0.00 N ATOM 306 CA SER A 25 7.027 3.721 6.173 1.00 0.00 C ATOM 307 C SER A 25 5.805 2.954 6.669 1.00 0.00 C ATOM 308 O SER A 25 4.973 3.494 7.397 1.00 0.00 O ATOM 309 CB SER A 25 8.018 3.921 7.321 1.00 0.00 C ATOM 310 OG SER A 25 7.381 4.490 8.451 1.00 0.00 O ATOM 0 H SER A 25 6.531 5.755 6.297 1.00 0.00 H new ATOM 0 HA SER A 25 7.506 3.138 5.386 1.00 0.00 H new ATOM 0 HB2 SER A 25 8.462 2.963 7.594 1.00 0.00 H new ATOM 0 HB3 SER A 25 8.832 4.568 6.994 1.00 0.00 H new ATOM 0 HG SER A 25 6.418 4.316 8.406 1.00 0.00 H new ATOM 316 N MET A 26 5.705 1.691 6.268 1.00 0.00 N ATOM 317 CA MET A 26 4.586 0.848 6.672 1.00 0.00 C ATOM 318 C MET A 26 5.082 -0.457 7.286 1.00 0.00 C ATOM 319 O MET A 26 6.281 -0.736 7.290 1.00 0.00 O ATOM 320 CB MET A 26 3.685 0.550 5.472 1.00 0.00 C ATOM 321 CG MET A 26 4.450 0.134 4.226 1.00 0.00 C ATOM 322 SD MET A 26 3.448 0.235 2.730 1.00 0.00 S ATOM 323 CE MET A 26 4.685 -0.079 1.473 1.00 0.00 C ATOM 0 H MET A 26 6.385 1.229 5.664 1.00 0.00 H new ATOM 0 HA MET A 26 4.011 1.387 7.424 1.00 0.00 H new ATOM 0 HB2 MET A 26 2.986 -0.242 5.741 1.00 0.00 H new ATOM 0 HB3 MET A 26 3.091 1.435 5.245 1.00 0.00 H new ATOM 0 HG2 MET A 26 5.328 0.770 4.114 1.00 0.00 H new ATOM 0 HG3 MET A 26 4.810 -0.887 4.349 1.00 0.00 H new ATOM 0 HE1 MET A 26 4.205 -0.138 0.496 1.00 0.00 H new ATOM 0 HE2 MET A 26 5.415 0.731 1.470 1.00 0.00 H new ATOM 0 HE3 MET A 26 5.190 -1.021 1.686 1.00 0.00 H new ATOM 333 N ALA A 27 4.153 -1.253 7.805 1.00 0.00 N ATOM 334 CA ALA A 27 4.496 -2.529 8.420 1.00 0.00 C ATOM 335 C ALA A 27 3.876 -3.693 7.655 1.00 0.00 C ATOM 336 O ALA A 27 2.789 -3.567 7.091 1.00 0.00 O ATOM 337 CB ALA A 27 4.047 -2.552 9.874 1.00 0.00 C ATOM 0 H ALA A 27 3.156 -1.036 7.812 1.00 0.00 H new ATOM 0 HA ALA A 27 5.580 -2.641 8.383 1.00 0.00 H new ATOM 0 HB1 ALA A 27 4.310 -3.511 10.321 1.00 0.00 H new ATOM 0 HB2 ALA A 27 4.542 -1.749 10.420 1.00 0.00 H new ATOM 0 HB3 ALA A 27 2.967 -2.412 9.924 1.00 0.00 H new ATOM 343 N GLU A 28 4.574 -4.824 7.638 1.00 0.00 N ATOM 344 CA GLU A 28 4.091 -6.009 6.939 1.00 0.00 C ATOM 345 C GLU A 28 2.699 -6.400 7.429 1.00 0.00 C ATOM 346 O GLU A 28 2.531 -6.840 8.566 1.00 0.00 O ATOM 347 CB GLU A 28 5.060 -7.176 7.138 1.00 0.00 C ATOM 348 CG GLU A 28 4.874 -8.300 6.132 1.00 0.00 C ATOM 349 CD GLU A 28 5.703 -9.525 6.465 1.00 0.00 C ATOM 350 OE1 GLU A 28 6.870 -9.589 6.026 1.00 0.00 O ATOM 351 OE2 GLU A 28 5.184 -10.419 7.166 1.00 0.00 O ATOM 0 H GLU A 28 5.475 -4.945 8.100 1.00 0.00 H new ATOM 0 HA GLU A 28 4.031 -5.773 5.876 1.00 0.00 H new ATOM 0 HB2 GLU A 28 6.082 -6.804 7.070 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.933 -7.575 8.144 1.00 0.00 H new ATOM 0 HG2 GLU A 28 3.821 -8.578 6.094 1.00 0.00 H new ATOM 0 HG3 GLU A 28 5.145 -7.942 5.139 1.00 0.00 H new ATOM 358 N GLY A 29 1.705 -6.236 6.562 1.00 0.00 N ATOM 359 CA GLY A 29 0.341 -6.575 6.925 1.00 0.00 C ATOM 360 C GLY A 29 -0.350 -5.462 7.688 1.00 0.00 C ATOM 361 O GLY A 29 -1.175 -5.721 8.562 1.00 0.00 O ATOM 0 H GLY A 29 1.819 -5.875 5.615 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -0.227 -6.799 6.022 1.00 0.00 H new ATOM 0 HA3 GLY A 29 0.344 -7.480 7.532 1.00 0.00 H new ATOM 365 N GLU A 30 -0.011 -4.220 7.356 1.00 0.00 N ATOM 366 CA GLU A 30 -0.604 -3.065 8.019 1.00 0.00 C ATOM 367 C GLU A 30 -1.681 -2.429 7.145 1.00 0.00 C ATOM 368 O GLU A 30 -1.535 -2.343 5.926 1.00 0.00 O ATOM 369 CB GLU A 30 0.474 -2.031 8.351 1.00 0.00 C ATOM 370 CG GLU A 30 0.011 -0.960 9.325 1.00 0.00 C ATOM 371 CD GLU A 30 0.040 -1.430 10.766 1.00 0.00 C ATOM 372 OE1 GLU A 30 -0.354 -2.587 11.021 1.00 0.00 O ATOM 373 OE2 GLU A 30 0.457 -0.640 11.639 1.00 0.00 O ATOM 0 H GLU A 30 0.670 -3.988 6.633 1.00 0.00 H new ATOM 0 HA GLU A 30 -1.067 -3.408 8.944 1.00 0.00 H new ATOM 0 HB2 GLU A 30 1.339 -2.543 8.772 1.00 0.00 H new ATOM 0 HB3 GLU A 30 0.804 -1.553 7.428 1.00 0.00 H new ATOM 0 HG2 GLU A 30 0.646 -0.080 9.221 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -1.003 -0.653 9.067 1.00 0.00 H new ATOM 380 N ASP A 31 -2.762 -1.987 7.777 1.00 0.00 N ATOM 381 CA ASP A 31 -3.865 -1.359 7.058 1.00 0.00 C ATOM 382 C ASP A 31 -3.469 0.027 6.559 1.00 0.00 C ATOM 383 O ASP A 31 -2.834 0.800 7.278 1.00 0.00 O ATOM 384 CB ASP A 31 -5.097 -1.257 7.959 1.00 0.00 C ATOM 385 CG ASP A 31 -5.860 -2.564 8.046 1.00 0.00 C ATOM 386 OD1 ASP A 31 -6.063 -3.203 6.993 1.00 0.00 O ATOM 387 OD2 ASP A 31 -6.254 -2.948 9.167 1.00 0.00 O ATOM 0 H ASP A 31 -2.899 -2.052 8.786 1.00 0.00 H new ATOM 0 HA ASP A 31 -4.105 -1.981 6.196 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -4.788 -0.953 8.959 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -5.758 -0.478 7.579 1.00 0.00 H new ATOM 392 N LEU A 32 -3.847 0.336 5.323 1.00 0.00 N ATOM 393 CA LEU A 32 -3.530 1.629 4.727 1.00 0.00 C ATOM 394 C LEU A 32 -4.741 2.203 3.998 1.00 0.00 C ATOM 395 O LEU A 32 -5.661 1.473 3.631 1.00 0.00 O ATOM 396 CB LEU A 32 -2.355 1.491 3.757 1.00 0.00 C ATOM 397 CG LEU A 32 -1.099 0.822 4.316 1.00 0.00 C ATOM 398 CD1 LEU A 32 -0.183 0.378 3.186 1.00 0.00 C ATOM 399 CD2 LEU A 32 -0.366 1.766 5.259 1.00 0.00 C ATOM 0 H LEU A 32 -4.373 -0.291 4.715 1.00 0.00 H new ATOM 0 HA LEU A 32 -3.253 2.313 5.529 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -2.690 0.922 2.890 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -2.085 2.485 3.401 1.00 0.00 H new ATOM 0 HG LEU A 32 -1.401 -0.061 4.880 1.00 0.00 H new ATOM 0 HD11 LEU A 32 0.706 -0.096 3.603 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -0.709 -0.334 2.550 1.00 0.00 H new ATOM 0 HD13 LEU A 32 0.112 1.245 2.595 1.00 0.00 H new ATOM 0 HD21 LEU A 32 0.525 1.273 5.647 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -0.076 2.667 4.719 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -1.022 2.035 6.087 1.00 0.00 H new ATOM 411 N SER A 33 -4.732 3.516 3.790 1.00 0.00 N ATOM 412 CA SER A 33 -5.830 4.189 3.106 1.00 0.00 C ATOM 413 C SER A 33 -5.406 4.641 1.712 1.00 0.00 C ATOM 414 O SER A 33 -4.681 5.625 1.559 1.00 0.00 O ATOM 415 CB SER A 33 -6.305 5.393 3.922 1.00 0.00 C ATOM 416 OG SER A 33 -7.562 5.858 3.460 1.00 0.00 O ATOM 0 H SER A 33 -3.977 4.135 4.085 1.00 0.00 H new ATOM 0 HA SER A 33 -6.652 3.480 3.005 1.00 0.00 H new ATOM 0 HB2 SER A 33 -6.380 5.117 4.974 1.00 0.00 H new ATOM 0 HB3 SER A 33 -5.570 6.195 3.855 1.00 0.00 H new ATOM 0 HG SER A 33 -7.845 6.626 3.999 1.00 0.00 H new ATOM 422 N LEU A 34 -5.863 3.915 0.697 1.00 0.00 N ATOM 423 CA LEU A 34 -5.532 4.240 -0.686 1.00 0.00 C ATOM 424 C LEU A 34 -6.001 5.647 -1.042 1.00 0.00 C ATOM 425 O LEU A 34 -7.175 5.980 -0.883 1.00 0.00 O ATOM 426 CB LEU A 34 -6.168 3.223 -1.635 1.00 0.00 C ATOM 427 CG LEU A 34 -5.421 2.970 -2.946 1.00 0.00 C ATOM 428 CD1 LEU A 34 -5.187 4.277 -3.687 1.00 0.00 C ATOM 429 CD2 LEU A 34 -4.101 2.262 -2.679 1.00 0.00 C ATOM 0 H LEU A 34 -6.464 3.098 0.806 1.00 0.00 H new ATOM 0 HA LEU A 34 -4.448 4.200 -0.793 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -6.266 2.275 -1.107 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -7.177 3.560 -1.874 1.00 0.00 H new ATOM 0 HG LEU A 34 -6.036 2.325 -3.574 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -4.655 4.078 -4.617 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -6.146 4.745 -3.911 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -4.593 4.947 -3.065 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -3.583 2.090 -3.623 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -3.480 2.882 -2.032 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -4.293 1.306 -2.191 1.00 0.00 H new ATOM 441 N MET A 35 -5.075 6.469 -1.525 1.00 0.00 N ATOM 442 CA MET A 35 -5.395 7.840 -1.907 1.00 0.00 C ATOM 443 C MET A 35 -5.053 8.090 -3.372 1.00 0.00 C ATOM 444 O MET A 35 -5.939 8.317 -4.195 1.00 0.00 O ATOM 445 CB MET A 35 -4.638 8.829 -1.018 1.00 0.00 C ATOM 446 CG MET A 35 -5.019 8.742 0.450 1.00 0.00 C ATOM 447 SD MET A 35 -6.394 9.828 0.877 1.00 0.00 S ATOM 448 CE MET A 35 -7.713 8.635 1.093 1.00 0.00 C ATOM 0 H MET A 35 -4.098 6.210 -1.661 1.00 0.00 H new ATOM 0 HA MET A 35 -6.466 7.988 -1.772 1.00 0.00 H new ATOM 0 HB2 MET A 35 -3.568 8.649 -1.118 1.00 0.00 H new ATOM 0 HB3 MET A 35 -4.826 9.842 -1.374 1.00 0.00 H new ATOM 0 HG2 MET A 35 -5.285 7.713 0.692 1.00 0.00 H new ATOM 0 HG3 MET A 35 -4.154 9.000 1.062 1.00 0.00 H new ATOM 0 HE1 MET A 35 -8.587 9.132 1.514 1.00 0.00 H new ATOM 0 HE2 MET A 35 -7.972 8.200 0.128 1.00 0.00 H new ATOM 0 HE3 MET A 35 -7.383 7.846 1.769 1.00 0.00 H new ATOM 458 N GLU A 36 -3.763 8.047 -3.690 1.00 0.00 N ATOM 459 CA GLU A 36 -3.306 8.270 -5.057 1.00 0.00 C ATOM 460 C GLU A 36 -3.003 6.946 -5.752 1.00 0.00 C ATOM 461 O GLU A 36 -2.081 6.228 -5.367 1.00 0.00 O ATOM 462 CB GLU A 36 -2.060 9.159 -5.063 1.00 0.00 C ATOM 463 CG GLU A 36 -1.793 9.823 -6.403 1.00 0.00 C ATOM 464 CD GLU A 36 -0.949 8.962 -7.323 1.00 0.00 C ATOM 465 OE1 GLU A 36 -0.204 8.100 -6.812 1.00 0.00 O ATOM 466 OE2 GLU A 36 -1.034 9.151 -8.554 1.00 0.00 O ATOM 0 H GLU A 36 -3.017 7.860 -3.020 1.00 0.00 H new ATOM 0 HA GLU A 36 -4.105 8.772 -5.603 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -2.170 9.930 -4.300 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -1.194 8.558 -4.786 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -2.743 10.045 -6.890 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -1.288 10.775 -6.238 1.00 0.00 H new ATOM 473 N GLU A 37 -3.787 6.631 -6.779 1.00 0.00 N ATOM 474 CA GLU A 37 -3.603 5.393 -7.527 1.00 0.00 C ATOM 475 C GLU A 37 -2.327 5.445 -8.361 1.00 0.00 C ATOM 476 O GLU A 37 -1.806 6.523 -8.652 1.00 0.00 O ATOM 477 CB GLU A 37 -4.808 5.136 -8.434 1.00 0.00 C ATOM 478 CG GLU A 37 -5.887 4.284 -7.786 1.00 0.00 C ATOM 479 CD GLU A 37 -7.096 4.093 -8.682 1.00 0.00 C ATOM 480 OE1 GLU A 37 -7.644 5.107 -9.161 1.00 0.00 O ATOM 481 OE2 GLU A 37 -7.493 2.930 -8.903 1.00 0.00 O ATOM 0 H GLU A 37 -4.554 7.215 -7.111 1.00 0.00 H new ATOM 0 HA GLU A 37 -3.515 4.576 -6.811 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -5.240 6.092 -8.729 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -4.468 4.645 -9.346 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -5.471 3.309 -7.531 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -6.201 4.751 -6.852 1.00 0.00 H new ATOM 488 N ASP A 38 -1.828 4.275 -8.743 1.00 0.00 N ATOM 489 CA ASP A 38 -0.613 4.186 -9.544 1.00 0.00 C ATOM 490 C ASP A 38 -0.936 3.777 -10.978 1.00 0.00 C ATOM 491 O ASP A 38 -1.480 2.700 -11.220 1.00 0.00 O ATOM 492 CB ASP A 38 0.362 3.185 -8.922 1.00 0.00 C ATOM 493 CG ASP A 38 0.168 1.780 -9.457 1.00 0.00 C ATOM 494 OD1 ASP A 38 -0.730 1.072 -8.954 1.00 0.00 O ATOM 495 OD2 ASP A 38 0.913 1.388 -10.379 1.00 0.00 O ATOM 0 H ASP A 38 -2.246 3.374 -8.511 1.00 0.00 H new ATOM 0 HA ASP A 38 -0.147 5.171 -9.563 1.00 0.00 H new ATOM 0 HB2 ASP A 38 1.384 3.508 -9.119 1.00 0.00 H new ATOM 0 HB3 ASP A 38 0.232 3.180 -7.840 1.00 0.00 H new ATOM 500 N LYS A 39 -0.597 4.645 -11.925 1.00 0.00 N ATOM 501 CA LYS A 39 -0.851 4.376 -13.336 1.00 0.00 C ATOM 502 C LYS A 39 0.451 4.092 -14.078 1.00 0.00 C ATOM 503 O LYS A 39 1.160 5.013 -14.483 1.00 0.00 O ATOM 504 CB LYS A 39 -1.570 5.562 -13.982 1.00 0.00 C ATOM 505 CG LYS A 39 -3.066 5.582 -13.719 1.00 0.00 C ATOM 506 CD LYS A 39 -3.641 6.980 -13.875 1.00 0.00 C ATOM 507 CE LYS A 39 -3.721 7.390 -15.337 1.00 0.00 C ATOM 508 NZ LYS A 39 -4.801 6.660 -16.059 1.00 0.00 N ATOM 0 H LYS A 39 -0.146 5.541 -11.741 1.00 0.00 H new ATOM 0 HA LYS A 39 -1.487 3.494 -13.403 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -1.132 6.488 -13.610 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -1.399 5.538 -15.058 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -3.567 4.903 -14.409 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -3.264 5.216 -12.711 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -4.636 7.017 -13.431 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -3.022 7.692 -13.330 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -3.900 8.463 -15.404 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -2.764 7.196 -15.822 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -4.972 7.114 -16.979 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -4.512 5.672 -16.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -5.674 6.683 -15.494 1.00 0.00 H new ATOM 522 N GLY A 40 0.760 2.811 -14.254 1.00 0.00 N ATOM 523 CA GLY A 40 1.976 2.429 -14.949 1.00 0.00 C ATOM 524 C GLY A 40 3.207 3.102 -14.375 1.00 0.00 C ATOM 525 O GLY A 40 4.204 3.287 -15.073 1.00 0.00 O ATOM 0 H GLY A 40 0.190 2.031 -13.928 1.00 0.00 H new ATOM 0 HA2 GLY A 40 2.098 1.347 -14.894 1.00 0.00 H new ATOM 0 HA3 GLY A 40 1.884 2.686 -16.004 1.00 0.00 H new ATOM 529 N ASP A 41 3.137 3.472 -13.101 1.00 0.00 N ATOM 530 CA ASP A 41 4.255 4.129 -12.433 1.00 0.00 C ATOM 531 C ASP A 41 4.781 3.274 -11.285 1.00 0.00 C ATOM 532 O ASP A 41 5.988 3.200 -11.055 1.00 0.00 O ATOM 533 CB ASP A 41 3.828 5.501 -11.909 1.00 0.00 C ATOM 534 CG ASP A 41 2.704 5.410 -10.896 1.00 0.00 C ATOM 535 OD1 ASP A 41 1.852 4.507 -11.035 1.00 0.00 O ATOM 536 OD2 ASP A 41 2.675 6.242 -9.965 1.00 0.00 O ATOM 0 H ASP A 41 2.318 3.328 -12.510 1.00 0.00 H new ATOM 0 HA ASP A 41 5.055 4.259 -13.161 1.00 0.00 H new ATOM 0 HB2 ASP A 41 4.686 5.995 -11.452 1.00 0.00 H new ATOM 0 HB3 ASP A 41 3.510 6.123 -12.745 1.00 0.00 H new ATOM 541 N GLY A 42 3.867 2.628 -10.567 1.00 0.00 N ATOM 542 CA GLY A 42 4.259 1.788 -9.451 1.00 0.00 C ATOM 543 C GLY A 42 4.322 2.552 -8.143 1.00 0.00 C ATOM 544 O GLY A 42 4.906 2.080 -7.168 1.00 0.00 O ATOM 0 H GLY A 42 2.862 2.672 -10.739 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.551 0.965 -9.354 1.00 0.00 H new ATOM 0 HA3 GLY A 42 5.234 1.347 -9.658 1.00 0.00 H new ATOM 548 N TRP A 43 3.720 3.736 -8.123 1.00 0.00 N ATOM 549 CA TRP A 43 3.712 4.568 -6.925 1.00 0.00 C ATOM 550 C TRP A 43 2.286 4.827 -6.452 1.00 0.00 C ATOM 551 O TRP A 43 1.452 5.330 -7.206 1.00 0.00 O ATOM 552 CB TRP A 43 4.422 5.896 -7.197 1.00 0.00 C ATOM 553 CG TRP A 43 5.903 5.752 -7.377 1.00 0.00 C ATOM 554 CD1 TRP A 43 6.609 5.934 -8.532 1.00 0.00 C ATOM 555 CD2 TRP A 43 6.858 5.394 -6.372 1.00 0.00 C ATOM 556 NE1 TRP A 43 7.946 5.711 -8.305 1.00 0.00 N ATOM 557 CE2 TRP A 43 8.125 5.378 -6.988 1.00 0.00 C ATOM 558 CE3 TRP A 43 6.766 5.086 -5.012 1.00 0.00 C ATOM 559 CZ2 TRP A 43 9.288 5.067 -6.289 1.00 0.00 C ATOM 560 CZ3 TRP A 43 7.922 4.777 -4.320 1.00 0.00 C ATOM 561 CH2 TRP A 43 9.169 4.770 -4.959 1.00 0.00 C ATOM 0 H TRP A 43 3.232 4.141 -8.922 1.00 0.00 H new ATOM 0 HA TRP A 43 4.244 4.034 -6.138 1.00 0.00 H new ATOM 0 HB2 TRP A 43 3.997 6.350 -8.092 1.00 0.00 H new ATOM 0 HB3 TRP A 43 4.228 6.579 -6.370 1.00 0.00 H new ATOM 0 HD1 TRP A 43 6.180 6.212 -9.483 1.00 0.00 H new ATOM 0 HE1 TRP A 43 8.685 5.782 -9.004 1.00 0.00 H new ATOM 0 HE3 TRP A 43 5.809 5.089 -4.511 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 10.250 5.060 -6.779 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 7.863 4.537 -3.269 1.00 0.00 H new ATOM 0 HH2 TRP A 43 10.054 4.525 -4.390 1.00 0.00 H new ATOM 572 N THR A 44 2.011 4.482 -5.198 1.00 0.00 N ATOM 573 CA THR A 44 0.686 4.676 -4.625 1.00 0.00 C ATOM 574 C THR A 44 0.767 5.397 -3.284 1.00 0.00 C ATOM 575 O THR A 44 1.466 4.955 -2.372 1.00 0.00 O ATOM 576 CB THR A 44 -0.045 3.334 -4.430 1.00 0.00 C ATOM 577 OG1 THR A 44 -0.249 2.699 -5.697 1.00 0.00 O ATOM 578 CG2 THR A 44 -1.384 3.542 -3.740 1.00 0.00 C ATOM 0 H THR A 44 2.689 4.066 -4.560 1.00 0.00 H new ATOM 0 HA THR A 44 0.124 5.288 -5.330 1.00 0.00 H new ATOM 0 HB THR A 44 0.575 2.696 -3.800 1.00 0.00 H new ATOM 0 HG1 THR A 44 -0.713 1.846 -5.564 1.00 0.00 H new ATOM 0 HG21 THR A 44 -1.881 2.580 -3.613 1.00 0.00 H new ATOM 0 HG22 THR A 44 -1.223 3.999 -2.763 1.00 0.00 H new ATOM 0 HG23 THR A 44 -2.009 4.196 -4.348 1.00 0.00 H new ATOM 586 N ARG A 45 0.046 6.508 -3.170 1.00 0.00 N ATOM 587 CA ARG A 45 0.037 7.290 -1.940 1.00 0.00 C ATOM 588 C ARG A 45 -1.050 6.797 -0.990 1.00 0.00 C ATOM 589 O ARG A 45 -2.241 6.894 -1.288 1.00 0.00 O ATOM 590 CB ARG A 45 -0.178 8.772 -2.254 1.00 0.00 C ATOM 591 CG ARG A 45 -0.118 9.669 -1.029 1.00 0.00 C ATOM 592 CD ARG A 45 -0.039 11.137 -1.417 1.00 0.00 C ATOM 593 NE ARG A 45 -0.661 12.002 -0.417 1.00 0.00 N ATOM 594 CZ ARG A 45 -1.138 13.212 -0.687 1.00 0.00 C ATOM 595 NH1 ARG A 45 -1.065 13.697 -1.919 1.00 0.00 N ATOM 596 NH2 ARG A 45 -1.690 13.939 0.276 1.00 0.00 N ATOM 0 H ARG A 45 -0.539 6.886 -3.915 1.00 0.00 H new ATOM 0 HA ARG A 45 1.004 7.166 -1.453 1.00 0.00 H new ATOM 0 HB2 ARG A 45 0.578 9.097 -2.969 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -1.147 8.895 -2.737 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -1.000 9.502 -0.411 1.00 0.00 H new ATOM 0 HG3 ARG A 45 0.750 9.404 -0.425 1.00 0.00 H new ATOM 0 HD2 ARG A 45 1.005 11.423 -1.544 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -0.529 11.285 -2.379 1.00 0.00 H new ATOM 0 HE ARG A 45 -0.733 11.658 0.541 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -0.642 13.141 -2.662 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -1.432 14.626 -2.124 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -1.748 13.569 1.225 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -2.056 14.868 0.068 1.00 0.00 H new ATOM 610 N VAL A 46 -0.633 6.267 0.156 1.00 0.00 N ATOM 611 CA VAL A 46 -1.570 5.760 1.150 1.00 0.00 C ATOM 612 C VAL A 46 -1.362 6.439 2.499 1.00 0.00 C ATOM 613 O VAL A 46 -0.290 6.977 2.776 1.00 0.00 O ATOM 614 CB VAL A 46 -1.430 4.236 1.328 1.00 0.00 C ATOM 615 CG1 VAL A 46 -1.639 3.522 0.001 1.00 0.00 C ATOM 616 CG2 VAL A 46 -0.071 3.892 1.919 1.00 0.00 C ATOM 0 H VAL A 46 0.349 6.178 0.418 1.00 0.00 H new ATOM 0 HA VAL A 46 -2.572 5.985 0.784 1.00 0.00 H new ATOM 0 HB VAL A 46 -2.199 3.896 2.021 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -1.536 2.447 0.146 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -2.637 3.743 -0.378 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -0.894 3.864 -0.717 1.00 0.00 H new ATOM 0 HG21 VAL A 46 0.011 2.812 2.038 1.00 0.00 H new ATOM 0 HG22 VAL A 46 0.716 4.244 1.252 1.00 0.00 H new ATOM 0 HG23 VAL A 46 0.035 4.373 2.891 1.00 0.00 H new ATOM 626 N ARG A 47 -2.395 6.410 3.335 1.00 0.00 N ATOM 627 CA ARG A 47 -2.326 7.024 4.656 1.00 0.00 C ATOM 628 C ARG A 47 -2.239 5.960 5.746 1.00 0.00 C ATOM 629 O ARG A 47 -2.547 4.791 5.512 1.00 0.00 O ATOM 630 CB ARG A 47 -3.548 7.914 4.892 1.00 0.00 C ATOM 631 CG ARG A 47 -3.298 9.041 5.881 1.00 0.00 C ATOM 632 CD ARG A 47 -4.542 9.893 6.081 1.00 0.00 C ATOM 633 NE ARG A 47 -4.283 11.046 6.939 1.00 0.00 N ATOM 634 CZ ARG A 47 -5.239 11.727 7.561 1.00 0.00 C ATOM 635 NH1 ARG A 47 -6.509 11.373 7.421 1.00 0.00 N ATOM 636 NH2 ARG A 47 -4.925 12.765 8.325 1.00 0.00 N ATOM 0 H ARG A 47 -3.289 5.968 3.121 1.00 0.00 H new ATOM 0 HA ARG A 47 -1.425 7.637 4.698 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -3.866 8.341 3.941 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -4.371 7.298 5.256 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -2.984 8.624 6.838 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -2.481 9.667 5.522 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -4.906 10.236 5.113 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -5.332 9.284 6.521 1.00 0.00 H new ATOM 0 HE ARG A 47 -3.316 11.344 7.068 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -6.754 10.576 6.834 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -7.241 11.898 7.900 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -3.949 13.041 8.435 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -5.659 13.288 8.802 1.00 0.00 H new ATOM 650 N ARG A 48 -1.819 6.373 6.937 1.00 0.00 N ATOM 651 CA ARG A 48 -1.690 5.455 8.062 1.00 0.00 C ATOM 652 C ARG A 48 -2.688 5.801 9.163 1.00 0.00 C ATOM 653 O ARG A 48 -2.972 6.973 9.413 1.00 0.00 O ATOM 654 CB ARG A 48 -0.266 5.495 8.620 1.00 0.00 C ATOM 655 CG ARG A 48 0.720 4.646 7.834 1.00 0.00 C ATOM 656 CD ARG A 48 2.158 5.016 8.161 1.00 0.00 C ATOM 657 NE ARG A 48 2.623 4.372 9.387 1.00 0.00 N ATOM 658 CZ ARG A 48 2.423 4.872 10.601 1.00 0.00 C ATOM 659 NH1 ARG A 48 1.771 6.017 10.751 1.00 0.00 N ATOM 660 NH2 ARG A 48 2.877 4.228 11.669 1.00 0.00 N ATOM 0 H ARG A 48 -1.562 7.337 7.148 1.00 0.00 H new ATOM 0 HA ARG A 48 -1.905 4.448 7.703 1.00 0.00 H new ATOM 0 HB2 ARG A 48 0.083 6.528 8.629 1.00 0.00 H new ATOM 0 HB3 ARG A 48 -0.281 5.155 9.655 1.00 0.00 H new ATOM 0 HG2 ARG A 48 0.554 3.592 8.058 1.00 0.00 H new ATOM 0 HG3 ARG A 48 0.543 4.776 6.766 1.00 0.00 H new ATOM 0 HD2 ARG A 48 2.804 4.727 7.332 1.00 0.00 H new ATOM 0 HD3 ARG A 48 2.239 6.098 8.266 1.00 0.00 H new ATOM 0 HE ARG A 48 3.129 3.490 9.306 1.00 0.00 H new ATOM 0 HH11 ARG A 48 1.422 6.516 9.933 1.00 0.00 H new ATOM 0 HH12 ARG A 48 1.619 6.399 11.685 1.00 0.00 H new ATOM 0 HH21 ARG A 48 3.380 3.348 11.558 1.00 0.00 H new ATOM 0 HH22 ARG A 48 2.723 4.613 12.601 1.00 0.00 H new ATOM 725 N GLU A 53 1.362 9.801 5.525 1.00 0.00 N ATOM 726 CA GLU A 53 1.140 9.517 4.113 1.00 0.00 C ATOM 727 C GLU A 53 2.437 9.652 3.320 1.00 0.00 C ATOM 728 O GLU A 53 3.339 10.394 3.706 1.00 0.00 O ATOM 729 CB GLU A 53 0.080 10.460 3.540 1.00 0.00 C ATOM 730 CG GLU A 53 0.579 11.880 3.328 1.00 0.00 C ATOM 731 CD GLU A 53 0.482 12.726 4.583 1.00 0.00 C ATOM 732 OE1 GLU A 53 -0.650 13.076 4.977 1.00 0.00 O ATOM 733 OE2 GLU A 53 1.539 13.038 5.170 1.00 0.00 O ATOM 0 HA GLU A 53 0.787 8.489 4.028 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -0.272 10.062 2.588 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -0.777 10.482 4.213 1.00 0.00 H new ATOM 0 HG2 GLU A 53 1.616 11.851 2.993 1.00 0.00 H new ATOM 0 HG3 GLU A 53 0.001 12.349 2.532 1.00 0.00 H new ATOM 740 N GLY A 54 2.523 8.927 2.209 1.00 0.00 N ATOM 741 CA GLY A 54 3.713 8.978 1.380 1.00 0.00 C ATOM 742 C GLY A 54 3.590 8.120 0.136 1.00 0.00 C ATOM 743 O GLY A 54 2.643 7.346 -0.002 1.00 0.00 O ATOM 0 H GLY A 54 1.790 8.305 1.868 1.00 0.00 H new ATOM 0 HA2 GLY A 54 3.905 10.011 1.088 1.00 0.00 H new ATOM 0 HA3 GLY A 54 4.573 8.647 1.963 1.00 0.00 H new ATOM 747 N TYR A 55 4.549 8.259 -0.773 1.00 0.00 N ATOM 748 CA TYR A 55 4.542 7.493 -2.014 1.00 0.00 C ATOM 749 C TYR A 55 5.235 6.147 -1.827 1.00 0.00 C ATOM 750 O TYR A 55 6.460 6.073 -1.737 1.00 0.00 O ATOM 751 CB TYR A 55 5.230 8.283 -3.129 1.00 0.00 C ATOM 752 CG TYR A 55 4.351 9.343 -3.752 1.00 0.00 C ATOM 753 CD1 TYR A 55 3.366 9.004 -4.671 1.00 0.00 C ATOM 754 CD2 TYR A 55 4.505 10.684 -3.422 1.00 0.00 C ATOM 755 CE1 TYR A 55 2.560 9.969 -5.244 1.00 0.00 C ATOM 756 CE2 TYR A 55 3.703 11.656 -3.988 1.00 0.00 C ATOM 757 CZ TYR A 55 2.732 11.293 -4.899 1.00 0.00 C ATOM 758 OH TYR A 55 1.932 12.258 -5.466 1.00 0.00 O ATOM 0 H TYR A 55 5.341 8.895 -0.674 1.00 0.00 H new ATOM 0 HA TYR A 55 3.504 7.311 -2.293 1.00 0.00 H new ATOM 0 HB2 TYR A 55 6.126 8.756 -2.728 1.00 0.00 H new ATOM 0 HB3 TYR A 55 5.556 7.591 -3.905 1.00 0.00 H new ATOM 0 HD1 TYR A 55 3.228 7.968 -4.942 1.00 0.00 H new ATOM 0 HD2 TYR A 55 5.265 10.971 -2.711 1.00 0.00 H new ATOM 0 HE1 TYR A 55 1.800 9.688 -5.958 1.00 0.00 H new ATOM 0 HE2 TYR A 55 3.835 12.694 -3.719 1.00 0.00 H new ATOM 0 HH TYR A 55 2.182 13.138 -5.115 1.00 0.00 H new ATOM 768 N VAL A 56 4.440 5.083 -1.770 1.00 0.00 N ATOM 769 CA VAL A 56 4.974 3.738 -1.596 1.00 0.00 C ATOM 770 C VAL A 56 4.832 2.920 -2.875 1.00 0.00 C ATOM 771 O VAL A 56 3.926 3.134 -3.680 1.00 0.00 O ATOM 772 CB VAL A 56 4.268 2.998 -0.445 1.00 0.00 C ATOM 773 CG1 VAL A 56 4.392 3.784 0.851 1.00 0.00 C ATOM 774 CG2 VAL A 56 2.807 2.749 -0.789 1.00 0.00 C ATOM 0 H VAL A 56 3.423 5.127 -1.842 1.00 0.00 H new ATOM 0 HA VAL A 56 6.031 3.847 -1.353 1.00 0.00 H new ATOM 0 HB VAL A 56 4.754 2.033 -0.304 1.00 0.00 H new ATOM 0 HG11 VAL A 56 3.887 3.245 1.653 1.00 0.00 H new ATOM 0 HG12 VAL A 56 5.445 3.906 1.103 1.00 0.00 H new ATOM 0 HG13 VAL A 56 3.933 4.765 0.727 1.00 0.00 H new ATOM 0 HG21 VAL A 56 2.323 2.225 0.035 1.00 0.00 H new ATOM 0 HG22 VAL A 56 2.305 3.702 -0.958 1.00 0.00 H new ATOM 0 HG23 VAL A 56 2.744 2.141 -1.692 1.00 0.00 H new ATOM 784 N PRO A 57 5.747 1.958 -3.068 1.00 0.00 N ATOM 785 CA PRO A 57 5.744 1.087 -4.247 1.00 0.00 C ATOM 786 C PRO A 57 4.575 0.109 -4.242 1.00 0.00 C ATOM 787 O PRO A 57 4.483 -0.762 -3.376 1.00 0.00 O ATOM 788 CB PRO A 57 7.072 0.334 -4.135 1.00 0.00 C ATOM 789 CG PRO A 57 7.394 0.348 -2.680 1.00 0.00 C ATOM 790 CD PRO A 57 6.855 1.647 -2.149 1.00 0.00 C ATOM 0 HA PRO A 57 5.636 1.653 -5.172 1.00 0.00 H new ATOM 0 HB2 PRO A 57 6.982 -0.685 -4.511 1.00 0.00 H new ATOM 0 HB3 PRO A 57 7.854 0.821 -4.718 1.00 0.00 H new ATOM 0 HG2 PRO A 57 6.937 -0.501 -2.171 1.00 0.00 H new ATOM 0 HG3 PRO A 57 8.469 0.276 -2.518 1.00 0.00 H new ATOM 0 HD2 PRO A 57 6.508 1.548 -1.120 1.00 0.00 H new ATOM 0 HD3 PRO A 57 7.614 2.429 -2.155 1.00 0.00 H new ATOM 798 N THR A 58 3.681 0.257 -5.215 1.00 0.00 N ATOM 799 CA THR A 58 2.517 -0.613 -5.322 1.00 0.00 C ATOM 800 C THR A 58 2.895 -2.070 -5.083 1.00 0.00 C ATOM 801 O THR A 58 2.142 -2.824 -4.466 1.00 0.00 O ATOM 802 CB THR A 58 1.848 -0.489 -6.704 1.00 0.00 C ATOM 803 OG1 THR A 58 1.674 0.892 -7.041 1.00 0.00 O ATOM 804 CG2 THR A 58 0.499 -1.193 -6.718 1.00 0.00 C ATOM 0 H THR A 58 3.741 0.972 -5.940 1.00 0.00 H new ATOM 0 HA THR A 58 1.812 -0.293 -4.555 1.00 0.00 H new ATOM 0 HB THR A 58 2.496 -0.964 -7.441 1.00 0.00 H new ATOM 0 HG1 THR A 58 1.008 1.293 -6.444 1.00 0.00 H new ATOM 0 HG21 THR A 58 0.046 -1.092 -7.704 1.00 0.00 H new ATOM 0 HG22 THR A 58 0.638 -2.250 -6.489 1.00 0.00 H new ATOM 0 HG23 THR A 58 -0.154 -0.743 -5.971 1.00 0.00 H new ATOM 812 N SER A 59 4.068 -2.461 -5.573 1.00 0.00 N ATOM 813 CA SER A 59 4.545 -3.829 -5.415 1.00 0.00 C ATOM 814 C SER A 59 4.362 -4.306 -3.977 1.00 0.00 C ATOM 815 O SER A 59 3.998 -5.456 -3.734 1.00 0.00 O ATOM 816 CB SER A 59 6.019 -3.927 -5.813 1.00 0.00 C ATOM 817 OG SER A 59 6.159 -4.100 -7.213 1.00 0.00 O ATOM 0 H SER A 59 4.705 -1.849 -6.083 1.00 0.00 H new ATOM 0 HA SER A 59 3.956 -4.471 -6.070 1.00 0.00 H new ATOM 0 HB2 SER A 59 6.544 -3.024 -5.501 1.00 0.00 H new ATOM 0 HB3 SER A 59 6.485 -4.763 -5.292 1.00 0.00 H new ATOM 0 HG SER A 59 7.110 -4.158 -7.442 1.00 0.00 H new ATOM 823 N TYR A 60 4.618 -3.413 -3.028 1.00 0.00 N ATOM 824 CA TYR A 60 4.484 -3.741 -1.614 1.00 0.00 C ATOM 825 C TYR A 60 3.070 -3.455 -1.119 1.00 0.00 C ATOM 826 O TYR A 60 2.860 -3.143 0.054 1.00 0.00 O ATOM 827 CB TYR A 60 5.496 -2.946 -0.786 1.00 0.00 C ATOM 828 CG TYR A 60 6.929 -3.377 -1.004 1.00 0.00 C ATOM 829 CD1 TYR A 60 7.476 -3.420 -2.280 1.00 0.00 C ATOM 830 CD2 TYR A 60 7.735 -3.743 0.067 1.00 0.00 C ATOM 831 CE1 TYR A 60 8.784 -3.815 -2.484 1.00 0.00 C ATOM 832 CE2 TYR A 60 9.045 -4.137 -0.127 1.00 0.00 C ATOM 833 CZ TYR A 60 9.564 -4.172 -1.404 1.00 0.00 C ATOM 834 OH TYR A 60 10.868 -4.565 -1.602 1.00 0.00 O ATOM 0 H TYR A 60 4.920 -2.456 -3.212 1.00 0.00 H new ATOM 0 HA TYR A 60 4.683 -4.806 -1.495 1.00 0.00 H new ATOM 0 HB2 TYR A 60 5.402 -1.888 -1.031 1.00 0.00 H new ATOM 0 HB3 TYR A 60 5.251 -3.051 0.271 1.00 0.00 H new ATOM 0 HD1 TYR A 60 6.868 -3.140 -3.128 1.00 0.00 H new ATOM 0 HD2 TYR A 60 7.331 -3.719 1.068 1.00 0.00 H new ATOM 0 HE1 TYR A 60 9.193 -3.844 -3.483 1.00 0.00 H new ATOM 0 HE2 TYR A 60 9.659 -4.416 0.717 1.00 0.00 H new ATOM 0 HH TYR A 60 11.279 -4.782 -0.739 1.00 0.00 H new ATOM 844 N LEU A 61 2.101 -3.566 -2.022 1.00 0.00 N ATOM 845 CA LEU A 61 0.705 -3.321 -1.679 1.00 0.00 C ATOM 846 C LEU A 61 -0.198 -4.399 -2.270 1.00 0.00 C ATOM 847 O LEU A 61 -0.208 -4.620 -3.481 1.00 0.00 O ATOM 848 CB LEU A 61 0.270 -1.944 -2.183 1.00 0.00 C ATOM 849 CG LEU A 61 0.970 -0.743 -1.545 1.00 0.00 C ATOM 850 CD1 LEU A 61 0.438 0.557 -2.127 1.00 0.00 C ATOM 851 CD2 LEU A 61 0.795 -0.765 -0.034 1.00 0.00 C ATOM 0 H LEU A 61 2.257 -3.824 -2.996 1.00 0.00 H new ATOM 0 HA LEU A 61 0.613 -3.350 -0.593 1.00 0.00 H new ATOM 0 HB2 LEU A 61 0.434 -1.905 -3.260 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -0.803 -1.842 -2.020 1.00 0.00 H new ATOM 0 HG LEU A 61 2.035 -0.807 -1.768 1.00 0.00 H new ATOM 0 HD11 LEU A 61 0.948 1.400 -1.661 1.00 0.00 H new ATOM 0 HD12 LEU A 61 0.617 0.574 -3.202 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -0.633 0.630 -1.936 1.00 0.00 H new ATOM 0 HD21 LEU A 61 1.299 0.097 0.403 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -0.267 -0.726 0.210 1.00 0.00 H new ATOM 0 HD23 LEU A 61 1.227 -1.681 0.369 1.00 0.00 H new ATOM 863 N ARG A 62 -0.957 -5.067 -1.406 1.00 0.00 N ATOM 864 CA ARG A 62 -1.864 -6.121 -1.843 1.00 0.00 C ATOM 865 C ARG A 62 -3.318 -5.713 -1.624 1.00 0.00 C ATOM 866 O ARG A 62 -3.785 -5.624 -0.488 1.00 0.00 O ATOM 867 CB ARG A 62 -1.569 -7.420 -1.090 1.00 0.00 C ATOM 868 CG ARG A 62 -2.602 -8.510 -1.329 1.00 0.00 C ATOM 869 CD ARG A 62 -2.166 -9.833 -0.719 1.00 0.00 C ATOM 870 NE ARG A 62 -1.093 -10.462 -1.485 1.00 0.00 N ATOM 871 CZ ARG A 62 -1.301 -11.218 -2.557 1.00 0.00 C ATOM 872 NH1 ARG A 62 -2.535 -11.439 -2.988 1.00 0.00 N ATOM 873 NH2 ARG A 62 -0.273 -11.755 -3.201 1.00 0.00 N ATOM 0 H ARG A 62 -0.961 -4.897 -0.400 1.00 0.00 H new ATOM 0 HA ARG A 62 -1.707 -6.282 -2.909 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -0.588 -7.789 -1.389 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -1.518 -7.208 -0.022 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -3.558 -8.208 -0.900 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -2.759 -8.636 -2.400 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -1.831 -9.667 0.305 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -3.020 -10.508 -0.670 1.00 0.00 H new ATOM 0 HE ARG A 62 -0.131 -10.312 -1.180 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -3.328 -11.028 -2.496 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -2.691 -12.020 -3.812 1.00 0.00 H new ATOM 0 HH21 ARG A 62 0.678 -11.587 -2.873 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -0.434 -12.335 -4.024 1.00 0.00 H new ATOM 887 N VAL A 63 -4.028 -5.464 -2.720 1.00 0.00 N ATOM 888 CA VAL A 63 -5.429 -5.066 -2.648 1.00 0.00 C ATOM 889 C VAL A 63 -6.254 -6.091 -1.879 1.00 0.00 C ATOM 890 O VAL A 63 -6.420 -7.229 -2.320 1.00 0.00 O ATOM 891 CB VAL A 63 -6.034 -4.887 -4.054 1.00 0.00 C ATOM 892 CG1 VAL A 63 -7.508 -4.523 -3.958 1.00 0.00 C ATOM 893 CG2 VAL A 63 -5.265 -3.831 -4.833 1.00 0.00 C ATOM 0 H VAL A 63 -3.656 -5.531 -3.668 1.00 0.00 H new ATOM 0 HA VAL A 63 -5.460 -4.112 -2.122 1.00 0.00 H new ATOM 0 HB VAL A 63 -5.952 -5.833 -4.590 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -7.919 -4.401 -4.960 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -8.046 -5.317 -3.440 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -7.617 -3.590 -3.405 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -5.705 -3.717 -5.824 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -5.314 -2.880 -4.303 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -4.224 -4.138 -4.932 1.00 0.00 H new