USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 307 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 13 SER OG : rot -62:sc= 2.27 USER MOD Set 1.2: A 15 THR OG1 : rot 89:sc= 1.35 USER MOD Single : A 4 GLN : amide:sc= -2.87! C(o=-2.9!,f=-5.2!) USER MOD Single : A 5 THR OG1 : rot 62:sc= 0.904 USER MOD Single : A 9 THR OG1 : rot 180:sc= -1.03 USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 71:sc= 1.26 USER MOD Single : B 11 TYR OH : rot 165:sc= -0.374 USER MOD Single : B 14 THR OG1 : rot 92:sc= 1.26 USER MOD Single : B 17 TYR OH : rot 180:sc= 0 USER MOD Single : B 21 SER OG : rot 90:sc= 1.21 USER MOD Single : B 22 SER OG : rot 73:sc= 1.18 USER MOD ----------------------------------------------------------------- ATOM 49 N VAL B 4 -6.834 1.424 4.660 1.00 0.00 N ATOM 50 CA VAL B 4 -7.154 1.524 3.246 1.00 0.00 C ATOM 51 C VAL B 4 -7.149 0.140 2.610 1.00 0.00 C ATOM 52 O VAL B 4 -6.143 -0.572 2.640 1.00 0.00 O ATOM 53 CB VAL B 4 -6.205 2.472 2.474 1.00 0.00 C ATOM 54 CG1 VAL B 4 -6.537 3.923 2.785 1.00 0.00 C ATOM 55 CG2 VAL B 4 -4.746 2.183 2.790 1.00 0.00 C ATOM 0 HA VAL B 4 -8.151 1.959 3.178 1.00 0.00 H new ATOM 0 HB VAL B 4 -6.355 2.295 1.409 1.00 0.00 H new ATOM 0 HG11 VAL B 4 -5.861 4.577 2.234 1.00 0.00 H new ATOM 0 HG12 VAL B 4 -7.565 4.132 2.490 1.00 0.00 H new ATOM 0 HG13 VAL B 4 -6.423 4.101 3.854 1.00 0.00 H new ATOM 0 HG21 VAL B 4 -4.110 2.868 2.230 1.00 0.00 H new ATOM 0 HG22 VAL B 4 -4.572 2.317 3.858 1.00 0.00 H new ATOM 0 HG23 VAL B 4 -4.509 1.157 2.509 1.00 0.00 H new ATOM 65 N ARG B 5 -8.291 -0.247 2.063 1.00 0.00 N ATOM 66 CA ARG B 5 -8.434 -1.549 1.429 1.00 0.00 C ATOM 67 C ARG B 5 -7.860 -1.524 0.023 1.00 0.00 C ATOM 68 O ARG B 5 -8.592 -1.454 -0.963 1.00 0.00 O ATOM 69 CB ARG B 5 -9.901 -1.979 1.391 1.00 0.00 C ATOM 70 CG ARG B 5 -10.543 -2.065 2.764 1.00 0.00 C ATOM 71 CD ARG B 5 -10.059 -3.276 3.542 1.00 0.00 C ATOM 72 NE ARG B 5 -10.580 -3.285 4.907 1.00 0.00 N ATOM 73 CZ ARG B 5 -10.854 -4.387 5.598 1.00 0.00 C ATOM 74 NH1 ARG B 5 -10.670 -5.581 5.051 1.00 0.00 N ATOM 75 NH2 ARG B 5 -11.330 -4.291 6.831 1.00 0.00 N ATOM 0 H ARG B 5 -9.136 0.325 2.045 1.00 0.00 H new ATOM 0 HA ARG B 5 -7.877 -2.275 2.022 1.00 0.00 H new ATOM 0 HB2 ARG B 5 -10.463 -1.273 0.780 1.00 0.00 H new ATOM 0 HB3 ARG B 5 -9.974 -2.951 0.903 1.00 0.00 H new ATOM 0 HG2 ARG B 5 -10.319 -1.159 3.327 1.00 0.00 H new ATOM 0 HG3 ARG B 5 -11.627 -2.113 2.656 1.00 0.00 H new ATOM 0 HD2 ARG B 5 -10.369 -4.186 3.028 1.00 0.00 H new ATOM 0 HD3 ARG B 5 -8.969 -3.280 3.568 1.00 0.00 H new ATOM 0 HE ARG B 5 -10.744 -2.386 5.360 1.00 0.00 H new ATOM 0 HH11 ARG B 5 -10.317 -5.656 4.097 1.00 0.00 H new ATOM 0 HH12 ARG B 5 -10.881 -6.424 5.584 1.00 0.00 H new ATOM 0 HH21 ARG B 5 -11.485 -3.373 7.248 1.00 0.00 H new ATOM 0 HH22 ARG B 5 -11.541 -5.135 7.363 1.00 0.00 H new ATOM 89 N LEU B 6 -6.545 -1.550 -0.058 1.00 0.00 N ATOM 90 CA LEU B 6 -5.867 -1.541 -1.336 1.00 0.00 C ATOM 91 C LEU B 6 -5.652 -2.969 -1.806 1.00 0.00 C ATOM 92 O LEU B 6 -4.759 -3.666 -1.330 1.00 0.00 O ATOM 93 CB LEU B 6 -4.535 -0.810 -1.230 1.00 0.00 C ATOM 94 CG LEU B 6 -4.612 0.612 -0.672 1.00 0.00 C ATOM 95 CD1 LEU B 6 -3.216 1.169 -0.452 1.00 0.00 C ATOM 96 CD2 LEU B 6 -5.404 1.514 -1.607 1.00 0.00 C ATOM 0 H LEU B 6 -5.924 -1.578 0.750 1.00 0.00 H new ATOM 0 HA LEU B 6 -6.485 -1.014 -2.063 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -3.868 -1.395 -0.597 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -4.082 -0.770 -2.220 1.00 0.00 H new ATOM 0 HG LEU B 6 -5.128 0.578 0.287 1.00 0.00 H new ATOM 0 HD11 LEU B 6 -3.287 2.182 -0.055 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -2.680 0.538 0.257 1.00 0.00 H new ATOM 0 HD13 LEU B 6 -2.678 1.188 -1.400 1.00 0.00 H new ATOM 0 HD21 LEU B 6 -5.447 2.521 -1.192 1.00 0.00 H new ATOM 0 HD22 LEU B 6 -4.918 1.544 -2.582 1.00 0.00 H new ATOM 0 HD23 LEU B 6 -6.416 1.124 -1.718 1.00 0.00 H new ATOM 108 N CYS B 7 -6.476 -3.402 -2.737 1.00 0.00 N ATOM 109 CA CYS B 7 -6.395 -4.759 -3.247 1.00 0.00 C ATOM 110 C CYS B 7 -5.636 -4.819 -4.570 1.00 0.00 C ATOM 111 O CYS B 7 -6.068 -4.251 -5.573 1.00 0.00 O ATOM 112 CB CYS B 7 -7.804 -5.331 -3.415 1.00 0.00 C ATOM 113 SG CYS B 7 -9.022 -4.646 -2.237 1.00 0.00 S ATOM 0 H CYS B 7 -7.212 -2.835 -3.158 1.00 0.00 H new ATOM 0 HA CYS B 7 -5.842 -5.361 -2.526 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -8.146 -5.137 -4.431 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -7.764 -6.413 -3.294 1.00 0.00 H new ATOM 118 N GLY B 8 -4.492 -5.497 -4.546 1.00 0.00 N ATOM 119 CA GLY B 8 -3.669 -5.663 -5.737 1.00 0.00 C ATOM 120 C GLY B 8 -3.260 -4.363 -6.391 1.00 0.00 C ATOM 121 O GLY B 8 -2.422 -3.634 -5.861 1.00 0.00 O ATOM 0 H GLY B 8 -4.114 -5.942 -3.710 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -2.772 -6.221 -5.470 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -4.216 -6.266 -6.462 1.00 0.00 H new ATOM 125 N LEU B 9 -3.867 -4.077 -7.539 1.00 0.00 N ATOM 126 CA LEU B 9 -3.563 -2.876 -8.309 1.00 0.00 C ATOM 127 C LEU B 9 -3.682 -1.617 -7.458 1.00 0.00 C ATOM 128 O LEU B 9 -2.881 -0.694 -7.598 1.00 0.00 O ATOM 129 CB LEU B 9 -4.488 -2.783 -9.526 1.00 0.00 C ATOM 130 CG LEU B 9 -4.037 -1.808 -10.618 1.00 0.00 C ATOM 131 CD1 LEU B 9 -2.668 -2.196 -11.157 1.00 0.00 C ATOM 132 CD2 LEU B 9 -5.059 -1.765 -11.745 1.00 0.00 C ATOM 0 H LEU B 9 -4.582 -4.670 -7.961 1.00 0.00 H new ATOM 0 HA LEU B 9 -2.529 -2.950 -8.647 1.00 0.00 H new ATOM 0 HB2 LEU B 9 -4.584 -3.776 -9.965 1.00 0.00 H new ATOM 0 HB3 LEU B 9 -5.481 -2.488 -9.186 1.00 0.00 H new ATOM 0 HG LEU B 9 -3.961 -0.814 -10.178 1.00 0.00 H new ATOM 0 HD11 LEU B 9 -2.368 -1.490 -11.931 1.00 0.00 H new ATOM 0 HD12 LEU B 9 -1.939 -2.177 -10.347 1.00 0.00 H new ATOM 0 HD13 LEU B 9 -2.715 -3.200 -11.580 1.00 0.00 H new ATOM 0 HD21 LEU B 9 -4.724 -1.068 -12.513 1.00 0.00 H new ATOM 0 HD22 LEU B 9 -5.165 -2.759 -12.179 1.00 0.00 H new ATOM 0 HD23 LEU B 9 -6.021 -1.437 -11.351 1.00 0.00 H new ATOM 144 N GLU B 10 -4.670 -1.591 -6.571 1.00 0.00 N ATOM 145 CA GLU B 10 -4.876 -0.445 -5.695 1.00 0.00 C ATOM 146 C GLU B 10 -3.669 -0.257 -4.780 1.00 0.00 C ATOM 147 O GLU B 10 -3.198 0.861 -4.570 1.00 0.00 O ATOM 148 CB GLU B 10 -6.147 -0.627 -4.860 1.00 0.00 C ATOM 149 CG GLU B 10 -7.391 -0.914 -5.689 1.00 0.00 C ATOM 150 CD GLU B 10 -7.472 -0.052 -6.932 1.00 0.00 C ATOM 151 OE1 GLU B 10 -7.601 1.182 -6.799 1.00 0.00 O ATOM 152 OE2 GLU B 10 -7.377 -0.603 -8.048 1.00 0.00 O ATOM 0 H GLU B 10 -5.340 -2.349 -6.440 1.00 0.00 H new ATOM 0 HA GLU B 10 -4.992 0.445 -6.313 1.00 0.00 H new ATOM 0 HB2 GLU B 10 -5.994 -1.445 -4.156 1.00 0.00 H new ATOM 0 HB3 GLU B 10 -6.315 0.274 -4.270 1.00 0.00 H new ATOM 0 HG2 GLU B 10 -7.396 -1.965 -5.979 1.00 0.00 H new ATOM 0 HG3 GLU B 10 -8.278 -0.748 -5.077 1.00 0.00 H new ATOM 159 N TYR B 11 -3.158 -1.365 -4.258 1.00 0.00 N ATOM 160 CA TYR B 11 -2.002 -1.338 -3.373 1.00 0.00 C ATOM 161 C TYR B 11 -0.761 -0.930 -4.151 1.00 0.00 C ATOM 162 O TYR B 11 -0.064 0.010 -3.777 1.00 0.00 O ATOM 163 CB TYR B 11 -1.796 -2.715 -2.730 1.00 0.00 C ATOM 164 CG TYR B 11 -0.557 -2.817 -1.866 1.00 0.00 C ATOM 165 CD1 TYR B 11 -0.510 -2.227 -0.611 1.00 0.00 C ATOM 166 CD2 TYR B 11 0.565 -3.508 -2.307 1.00 0.00 C ATOM 167 CE1 TYR B 11 0.618 -2.321 0.180 1.00 0.00 C ATOM 168 CE2 TYR B 11 1.697 -3.608 -1.521 1.00 0.00 C ATOM 169 CZ TYR B 11 1.717 -3.013 -0.279 1.00 0.00 C ATOM 170 OH TYR B 11 2.842 -3.105 0.505 1.00 0.00 O ATOM 0 H TYR B 11 -3.529 -2.299 -4.434 1.00 0.00 H new ATOM 0 HA TYR B 11 -2.179 -0.607 -2.584 1.00 0.00 H new ATOM 0 HB2 TYR B 11 -2.669 -2.955 -2.123 1.00 0.00 H new ATOM 0 HB3 TYR B 11 -1.739 -3.467 -3.517 1.00 0.00 H new ATOM 0 HD1 TYR B 11 -1.370 -1.685 -0.247 1.00 0.00 H new ATOM 0 HD2 TYR B 11 0.552 -3.975 -3.281 1.00 0.00 H new ATOM 0 HE1 TYR B 11 0.638 -1.854 1.154 1.00 0.00 H new ATOM 0 HE2 TYR B 11 2.561 -4.149 -1.878 1.00 0.00 H new ATOM 0 HH TYR B 11 3.429 -3.807 0.154 1.00 0.00 H new ATOM 180 N ILE B 12 -0.520 -1.634 -5.248 1.00 0.00 N ATOM 181 CA ILE B 12 0.629 -1.380 -6.107 1.00 0.00 C ATOM 182 C ILE B 12 0.688 0.084 -6.540 1.00 0.00 C ATOM 183 O ILE B 12 1.728 0.735 -6.426 1.00 0.00 O ATOM 184 CB ILE B 12 0.572 -2.276 -7.363 1.00 0.00 C ATOM 185 CG1 ILE B 12 0.579 -3.752 -6.970 1.00 0.00 C ATOM 186 CG2 ILE B 12 1.732 -1.975 -8.300 1.00 0.00 C ATOM 187 CD1 ILE B 12 0.071 -4.659 -8.067 1.00 0.00 C ATOM 0 H ILE B 12 -1.116 -2.398 -5.568 1.00 0.00 H new ATOM 0 HA ILE B 12 1.524 -1.612 -5.530 1.00 0.00 H new ATOM 0 HB ILE B 12 -0.358 -2.059 -7.889 1.00 0.00 H new ATOM 0 HG12 ILE B 12 1.594 -4.046 -6.704 1.00 0.00 H new ATOM 0 HG13 ILE B 12 -0.036 -3.888 -6.080 1.00 0.00 H new ATOM 0 HG21 ILE B 12 1.668 -2.620 -9.177 1.00 0.00 H new ATOM 0 HG22 ILE B 12 1.686 -0.932 -8.613 1.00 0.00 H new ATOM 0 HG23 ILE B 12 2.674 -2.158 -7.783 1.00 0.00 H new ATOM 0 HD11 ILE B 12 0.101 -5.694 -7.726 1.00 0.00 H new ATOM 0 HD12 ILE B 12 -0.955 -4.389 -8.317 1.00 0.00 H new ATOM 0 HD13 ILE B 12 0.700 -4.549 -8.950 1.00 0.00 H new ATOM 199 N ARG B 13 -0.445 0.595 -7.010 1.00 0.00 N ATOM 200 CA ARG B 13 -0.546 1.972 -7.481 1.00 0.00 C ATOM 201 C ARG B 13 -0.207 2.974 -6.382 1.00 0.00 C ATOM 202 O ARG B 13 0.515 3.941 -6.616 1.00 0.00 O ATOM 203 CB ARG B 13 -1.958 2.237 -7.997 1.00 0.00 C ATOM 204 CG ARG B 13 -2.064 3.433 -8.927 1.00 0.00 C ATOM 205 CD ARG B 13 -3.507 3.680 -9.338 1.00 0.00 C ATOM 206 NE ARG B 13 -4.180 2.444 -9.744 1.00 0.00 N ATOM 207 CZ ARG B 13 -5.239 1.925 -9.114 1.00 0.00 C ATOM 208 NH1 ARG B 13 -5.746 2.522 -8.043 1.00 0.00 N ATOM 209 NH2 ARG B 13 -5.790 0.805 -9.559 1.00 0.00 N ATOM 0 H ARG B 13 -1.316 0.069 -7.075 1.00 0.00 H new ATOM 0 HA ARG B 13 0.177 2.101 -8.286 1.00 0.00 H new ATOM 0 HB2 ARG B 13 -2.314 1.350 -8.521 1.00 0.00 H new ATOM 0 HB3 ARG B 13 -2.621 2.392 -7.146 1.00 0.00 H new ATOM 0 HG2 ARG B 13 -1.667 4.319 -8.432 1.00 0.00 H new ATOM 0 HG3 ARG B 13 -1.454 3.263 -9.814 1.00 0.00 H new ATOM 0 HD2 ARG B 13 -4.049 4.132 -8.507 1.00 0.00 H new ATOM 0 HD3 ARG B 13 -3.533 4.394 -10.161 1.00 0.00 H new ATOM 0 HE ARG B 13 -3.818 1.948 -10.559 1.00 0.00 H new ATOM 0 HH11 ARG B 13 -5.328 3.384 -7.694 1.00 0.00 H new ATOM 0 HH12 ARG B 13 -6.554 2.119 -7.569 1.00 0.00 H new ATOM 0 HH21 ARG B 13 -5.406 0.340 -10.381 1.00 0.00 H new ATOM 0 HH22 ARG B 13 -6.598 0.408 -9.079 1.00 0.00 H new ATOM 223 N THR B 14 -0.728 2.742 -5.189 1.00 0.00 N ATOM 224 CA THR B 14 -0.478 3.641 -4.076 1.00 0.00 C ATOM 225 C THR B 14 0.969 3.532 -3.591 1.00 0.00 C ATOM 226 O THR B 14 1.588 4.539 -3.244 1.00 0.00 O ATOM 227 CB THR B 14 -1.450 3.371 -2.912 1.00 0.00 C ATOM 228 OG1 THR B 14 -2.782 3.221 -3.423 1.00 0.00 O ATOM 229 CG2 THR B 14 -1.424 4.511 -1.905 1.00 0.00 C ATOM 0 H THR B 14 -1.323 1.944 -4.967 1.00 0.00 H new ATOM 0 HA THR B 14 -0.645 4.656 -4.435 1.00 0.00 H new ATOM 0 HB THR B 14 -1.137 2.456 -2.410 1.00 0.00 H new ATOM 0 HG1 THR B 14 -2.960 2.274 -3.599 1.00 0.00 H new ATOM 0 HG21 THR B 14 -2.119 4.295 -1.093 1.00 0.00 H new ATOM 0 HG22 THR B 14 -0.417 4.617 -1.502 1.00 0.00 H new ATOM 0 HG23 THR B 14 -1.717 5.438 -2.397 1.00 0.00 H new ATOM 237 N VAL B 15 1.516 2.318 -3.596 1.00 0.00 N ATOM 238 CA VAL B 15 2.891 2.102 -3.154 1.00 0.00 C ATOM 239 C VAL B 15 3.873 2.851 -4.048 1.00 0.00 C ATOM 240 O VAL B 15 4.681 3.644 -3.562 1.00 0.00 O ATOM 241 CB VAL B 15 3.258 0.600 -3.128 1.00 0.00 C ATOM 242 CG1 VAL B 15 4.758 0.402 -2.945 1.00 0.00 C ATOM 243 CG2 VAL B 15 2.500 -0.107 -2.021 1.00 0.00 C ATOM 0 H VAL B 15 1.031 1.474 -3.900 1.00 0.00 H new ATOM 0 HA VAL B 15 2.961 2.489 -2.137 1.00 0.00 H new ATOM 0 HB VAL B 15 2.973 0.168 -4.087 1.00 0.00 H new ATOM 0 HG11 VAL B 15 4.985 -0.664 -2.931 1.00 0.00 H new ATOM 0 HG12 VAL B 15 5.291 0.876 -3.770 1.00 0.00 H new ATOM 0 HG13 VAL B 15 5.072 0.853 -2.004 1.00 0.00 H new ATOM 0 HG21 VAL B 15 2.768 -1.164 -2.014 1.00 0.00 H new ATOM 0 HG22 VAL B 15 2.758 0.339 -1.061 1.00 0.00 H new ATOM 0 HG23 VAL B 15 1.428 -0.005 -2.192 1.00 0.00 H new ATOM 253 N ILE B 16 3.782 2.624 -5.356 1.00 0.00 N ATOM 254 CA ILE B 16 4.677 3.282 -6.301 1.00 0.00 C ATOM 255 C ILE B 16 4.507 4.798 -6.241 1.00 0.00 C ATOM 256 O ILE B 16 5.465 5.544 -6.436 1.00 0.00 O ATOM 257 CB ILE B 16 4.470 2.782 -7.750 1.00 0.00 C ATOM 258 CG1 ILE B 16 3.022 2.999 -8.205 1.00 0.00 C ATOM 259 CG2 ILE B 16 4.855 1.312 -7.857 1.00 0.00 C ATOM 260 CD1 ILE B 16 2.725 2.467 -9.592 1.00 0.00 C ATOM 0 H ILE B 16 3.102 1.994 -5.782 1.00 0.00 H new ATOM 0 HA ILE B 16 5.694 3.023 -6.006 1.00 0.00 H new ATOM 0 HB ILE B 16 5.116 3.361 -8.410 1.00 0.00 H new ATOM 0 HG12 ILE B 16 2.352 2.519 -7.492 1.00 0.00 H new ATOM 0 HG13 ILE B 16 2.801 4.066 -8.181 1.00 0.00 H new ATOM 0 HG21 ILE B 16 4.705 0.970 -8.881 1.00 0.00 H new ATOM 0 HG22 ILE B 16 5.903 1.189 -7.583 1.00 0.00 H new ATOM 0 HG23 ILE B 16 4.233 0.723 -7.183 1.00 0.00 H new ATOM 0 HD11 ILE B 16 1.681 2.659 -9.840 1.00 0.00 H new ATOM 0 HD12 ILE B 16 3.368 2.965 -10.318 1.00 0.00 H new ATOM 0 HD13 ILE B 16 2.912 1.394 -9.618 1.00 0.00 H new ATOM 272 N TYR B 17 3.291 5.245 -5.944 1.00 0.00 N ATOM 273 CA TYR B 17 3.002 6.667 -5.839 1.00 0.00 C ATOM 274 C TYR B 17 3.719 7.263 -4.630 1.00 0.00 C ATOM 275 O TYR B 17 4.404 8.282 -4.742 1.00 0.00 O ATOM 276 CB TYR B 17 1.493 6.899 -5.725 1.00 0.00 C ATOM 277 CG TYR B 17 1.092 8.358 -5.748 1.00 0.00 C ATOM 278 CD1 TYR B 17 1.057 9.068 -6.941 1.00 0.00 C ATOM 279 CD2 TYR B 17 0.747 9.023 -4.578 1.00 0.00 C ATOM 280 CE1 TYR B 17 0.690 10.401 -6.968 1.00 0.00 C ATOM 281 CE2 TYR B 17 0.379 10.355 -4.596 1.00 0.00 C ATOM 282 CZ TYR B 17 0.352 11.039 -5.793 1.00 0.00 C ATOM 283 OH TYR B 17 -0.014 12.365 -5.816 1.00 0.00 O ATOM 0 H TYR B 17 2.489 4.639 -5.772 1.00 0.00 H new ATOM 0 HA TYR B 17 3.362 7.162 -6.741 1.00 0.00 H new ATOM 0 HB2 TYR B 17 0.993 6.382 -6.544 1.00 0.00 H new ATOM 0 HB3 TYR B 17 1.135 6.449 -4.799 1.00 0.00 H new ATOM 0 HD1 TYR B 17 1.321 8.571 -7.863 1.00 0.00 H new ATOM 0 HD2 TYR B 17 0.767 8.490 -3.639 1.00 0.00 H new ATOM 0 HE1 TYR B 17 0.668 10.939 -7.904 1.00 0.00 H new ATOM 0 HE2 TYR B 17 0.114 10.857 -3.677 1.00 0.00 H new ATOM 0 HH TYR B 17 -0.222 12.663 -4.906 1.00 0.00 H new ATOM 293 N ILE B 18 3.569 6.613 -3.479 1.00 0.00 N ATOM 294 CA ILE B 18 4.202 7.074 -2.249 1.00 0.00 C ATOM 295 C ILE B 18 5.721 7.024 -2.375 1.00 0.00 C ATOM 296 O ILE B 18 6.412 7.997 -2.063 1.00 0.00 O ATOM 297 CB ILE B 18 3.764 6.230 -1.028 1.00 0.00 C ATOM 298 CG1 ILE B 18 2.256 6.364 -0.797 1.00 0.00 C ATOM 299 CG2 ILE B 18 4.530 6.652 0.222 1.00 0.00 C ATOM 300 CD1 ILE B 18 1.722 5.444 0.282 1.00 0.00 C ATOM 0 H ILE B 18 3.013 5.764 -3.374 1.00 0.00 H new ATOM 0 HA ILE B 18 3.881 8.104 -2.091 1.00 0.00 H new ATOM 0 HB ILE B 18 3.993 5.185 -1.236 1.00 0.00 H new ATOM 0 HG12 ILE B 18 2.029 7.396 -0.528 1.00 0.00 H new ATOM 0 HG13 ILE B 18 1.734 6.156 -1.731 1.00 0.00 H new ATOM 0 HG21 ILE B 18 4.207 6.046 1.069 1.00 0.00 H new ATOM 0 HG22 ILE B 18 5.598 6.508 0.060 1.00 0.00 H new ATOM 0 HG23 ILE B 18 4.333 7.703 0.432 1.00 0.00 H new ATOM 0 HD11 ILE B 18 0.648 5.595 0.390 1.00 0.00 H new ATOM 0 HD12 ILE B 18 1.917 4.408 0.006 1.00 0.00 H new ATOM 0 HD13 ILE B 18 2.216 5.667 1.228 1.00 0.00 H new ATOM 312 N CYS B 19 6.231 5.897 -2.858 1.00 0.00 N ATOM 313 CA CYS B 19 7.667 5.711 -3.024 1.00 0.00 C ATOM 314 C CYS B 19 8.253 6.771 -3.955 1.00 0.00 C ATOM 315 O CYS B 19 9.331 7.307 -3.696 1.00 0.00 O ATOM 316 CB CYS B 19 7.972 4.310 -3.563 1.00 0.00 C ATOM 317 SG CYS B 19 7.559 2.944 -2.420 1.00 0.00 S ATOM 0 H CYS B 19 5.668 5.095 -3.143 1.00 0.00 H new ATOM 0 HA CYS B 19 8.132 5.819 -2.044 1.00 0.00 H new ATOM 0 HB2 CYS B 19 7.422 4.166 -4.493 1.00 0.00 H new ATOM 0 HB3 CYS B 19 9.033 4.253 -3.808 1.00 0.00 H new ATOM 322 N ALA B 20 7.536 7.084 -5.030 1.00 0.00 N ATOM 323 CA ALA B 20 7.999 8.087 -5.979 1.00 0.00 C ATOM 324 C ALA B 20 7.978 9.473 -5.350 1.00 0.00 C ATOM 325 O ALA B 20 8.965 10.199 -5.412 1.00 0.00 O ATOM 326 CB ALA B 20 7.157 8.072 -7.245 1.00 0.00 C ATOM 0 H ALA B 20 6.638 6.660 -5.264 1.00 0.00 H new ATOM 0 HA ALA B 20 9.026 7.841 -6.248 1.00 0.00 H new ATOM 0 HB1 ALA B 20 7.525 8.831 -7.936 1.00 0.00 H new ATOM 0 HB2 ALA B 20 7.224 7.091 -7.715 1.00 0.00 H new ATOM 0 HB3 ALA B 20 6.118 8.284 -6.993 1.00 0.00 H new ATOM 332 N SER B 21 6.860 9.823 -4.725 1.00 0.00 N ATOM 333 CA SER B 21 6.710 11.128 -4.087 1.00 0.00 C ATOM 334 C SER B 21 7.811 11.373 -3.055 1.00 0.00 C ATOM 335 O SER B 21 8.326 12.485 -2.935 1.00 0.00 O ATOM 336 CB SER B 21 5.335 11.234 -3.425 1.00 0.00 C ATOM 337 OG SER B 21 4.301 10.938 -4.350 1.00 0.00 O ATOM 0 H SER B 21 6.041 9.220 -4.646 1.00 0.00 H new ATOM 0 HA SER B 21 6.797 11.892 -4.859 1.00 0.00 H new ATOM 0 HB2 SER B 21 5.280 10.547 -2.581 1.00 0.00 H new ATOM 0 HB3 SER B 21 5.195 12.239 -3.027 1.00 0.00 H new ATOM 0 HG SER B 21 4.110 9.977 -4.330 1.00 0.00 H new ATOM 343 N SER B 22 8.186 10.322 -2.336 1.00 0.00 N ATOM 344 CA SER B 22 9.224 10.420 -1.317 1.00 0.00 C ATOM 345 C SER B 22 10.611 10.573 -1.947 1.00 0.00 C ATOM 346 O SER B 22 11.552 11.014 -1.291 1.00 0.00 O ATOM 347 CB SER B 22 9.183 9.185 -0.416 1.00 0.00 C ATOM 348 OG SER B 22 7.863 8.938 0.044 1.00 0.00 O ATOM 0 H SER B 22 7.786 9.390 -2.440 1.00 0.00 H new ATOM 0 HA SER B 22 9.032 11.310 -0.718 1.00 0.00 H new ATOM 0 HB2 SER B 22 9.550 8.317 -0.964 1.00 0.00 H new ATOM 0 HB3 SER B 22 9.848 9.329 0.435 1.00 0.00 H new ATOM 0 HG SER B 22 7.321 8.584 -0.692 1.00 0.00 H new ATOM 354 N ARG B 23 10.732 10.215 -3.221 1.00 0.00 N ATOM 355 CA ARG B 23 12.007 10.320 -3.918 1.00 0.00 C ATOM 356 C ARG B 23 12.116 11.662 -4.637 1.00 0.00 C ATOM 357 O ARG B 23 13.212 12.093 -5.004 1.00 0.00 O ATOM 358 CB ARG B 23 12.188 9.149 -4.903 1.00 0.00 C ATOM 359 CG ARG B 23 11.824 9.463 -6.351 1.00 0.00 C ATOM 360 CD ARG B 23 13.040 9.392 -7.265 1.00 0.00 C ATOM 361 NE ARG B 23 13.987 10.475 -7.002 1.00 0.00 N ATOM 362 CZ ARG B 23 15.146 10.634 -7.637 1.00 0.00 C ATOM 363 NH1 ARG B 23 15.516 9.774 -8.582 1.00 0.00 N ATOM 364 NH2 ARG B 23 15.933 11.658 -7.324 1.00 0.00 N ATOM 0 H ARG B 23 9.967 9.852 -3.789 1.00 0.00 H new ATOM 0 HA ARG B 23 12.808 10.265 -3.181 1.00 0.00 H new ATOM 0 HB2 ARG B 23 13.227 8.822 -4.868 1.00 0.00 H new ATOM 0 HB3 ARG B 23 11.578 8.311 -4.564 1.00 0.00 H new ATOM 0 HG2 ARG B 23 11.067 8.759 -6.697 1.00 0.00 H new ATOM 0 HG3 ARG B 23 11.383 10.458 -6.408 1.00 0.00 H new ATOM 0 HD2 ARG B 23 13.540 8.433 -7.130 1.00 0.00 H new ATOM 0 HD3 ARG B 23 12.715 9.439 -8.305 1.00 0.00 H new ATOM 0 HE ARG B 23 13.743 11.155 -6.282 1.00 0.00 H new ATOM 0 HH11 ARG B 23 14.911 8.989 -8.823 1.00 0.00 H new ATOM 0 HH12 ARG B 23 16.405 9.900 -9.066 1.00 0.00 H new ATOM 0 HH21 ARG B 23 15.648 12.318 -6.600 1.00 0.00 H new ATOM 0 HH22 ARG B 23 16.822 11.784 -7.808 1.00 0.00 H new ATOM 378 N TRP B 24 10.979 12.312 -4.847 1.00 0.00 N ATOM 379 CA TRP B 24 10.956 13.604 -5.518 1.00 0.00 C ATOM 380 C TRP B 24 11.128 14.728 -4.505 1.00 0.00 C ATOM 381 O TRP B 24 11.967 15.610 -4.677 1.00 0.00 O ATOM 382 CB TRP B 24 9.649 13.798 -6.297 1.00 0.00 C ATOM 383 CG TRP B 24 9.434 12.801 -7.402 1.00 0.00 C ATOM 384 CD1 TRP B 24 8.302 12.075 -7.633 1.00 0.00 C ATOM 385 CD2 TRP B 24 10.366 12.423 -8.426 1.00 0.00 C ATOM 386 NE1 TRP B 24 8.471 11.267 -8.730 1.00 0.00 N ATOM 387 CE2 TRP B 24 9.728 11.463 -9.237 1.00 0.00 C ATOM 388 CE3 TRP B 24 11.675 12.800 -8.739 1.00 0.00 C ATOM 389 CZ2 TRP B 24 10.354 10.879 -10.335 1.00 0.00 C ATOM 390 CZ3 TRP B 24 12.294 12.219 -9.829 1.00 0.00 C ATOM 391 CH2 TRP B 24 11.634 11.268 -10.615 1.00 0.00 C ATOM 0 H TRP B 24 10.062 11.966 -4.563 1.00 0.00 H new ATOM 0 HA TRP B 24 11.784 13.630 -6.226 1.00 0.00 H new ATOM 0 HB2 TRP B 24 8.812 13.738 -5.601 1.00 0.00 H new ATOM 0 HB3 TRP B 24 9.638 14.802 -6.722 1.00 0.00 H new ATOM 0 HD1 TRP B 24 7.402 12.128 -7.038 1.00 0.00 H new ATOM 0 HE1 TRP B 24 7.774 10.625 -9.106 1.00 0.00 H new ATOM 0 HE3 TRP B 24 12.194 13.533 -8.139 1.00 0.00 H new ATOM 0 HZ2 TRP B 24 9.846 10.145 -10.943 1.00 0.00 H new ATOM 0 HZ3 TRP B 24 13.305 12.504 -10.079 1.00 0.00 H new ATOM 0 HH2 TRP B 24 12.146 10.832 -11.460 1.00 0.00 H new ATOM 420 N ASP A 2 -0.631 -12.345 2.176 1.00 0.00 N ATOM 421 CA ASP A 2 0.416 -11.511 1.601 1.00 0.00 C ATOM 422 C ASP A 2 0.168 -10.063 2.008 1.00 0.00 C ATOM 423 O ASP A 2 -0.962 -9.706 2.305 1.00 0.00 O ATOM 424 CB ASP A 2 0.448 -11.684 0.072 1.00 0.00 C ATOM 425 CG ASP A 2 0.821 -10.419 -0.681 1.00 0.00 C ATOM 426 OD1 ASP A 2 1.953 -9.926 -0.511 1.00 0.00 O ATOM 427 OD2 ASP A 2 -0.033 -9.911 -1.437 1.00 0.00 O ATOM 0 HA ASP A 2 1.393 -11.812 1.978 1.00 0.00 H new ATOM 0 HB2 ASP A 2 1.161 -12.469 -0.180 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -0.532 -12.022 -0.267 1.00 0.00 H new ATOM 432 N LEU A 3 1.212 -9.240 2.043 1.00 0.00 N ATOM 433 CA LEU A 3 1.066 -7.840 2.437 1.00 0.00 C ATOM 434 C LEU A 3 0.047 -7.137 1.544 1.00 0.00 C ATOM 435 O LEU A 3 -0.904 -6.527 2.030 1.00 0.00 O ATOM 436 CB LEU A 3 2.416 -7.116 2.368 1.00 0.00 C ATOM 437 CG LEU A 3 2.645 -6.043 3.441 1.00 0.00 C ATOM 438 CD1 LEU A 3 4.097 -5.595 3.442 1.00 0.00 C ATOM 439 CD2 LEU A 3 1.726 -4.848 3.228 1.00 0.00 C ATOM 0 H LEU A 3 2.165 -9.515 1.805 1.00 0.00 H new ATOM 0 HA LEU A 3 0.708 -7.811 3.466 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.211 -7.858 2.445 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.509 -6.650 1.387 1.00 0.00 H new ATOM 0 HG LEU A 3 2.411 -6.483 4.410 1.00 0.00 H new ATOM 0 HD11 LEU A 3 4.242 -4.834 4.209 1.00 0.00 H new ATOM 0 HD12 LEU A 3 4.741 -6.449 3.652 1.00 0.00 H new ATOM 0 HD13 LEU A 3 4.350 -5.180 2.466 1.00 0.00 H new ATOM 0 HD21 LEU A 3 1.911 -4.104 4.003 1.00 0.00 H new ATOM 0 HD22 LEU A 3 1.921 -4.409 2.250 1.00 0.00 H new ATOM 0 HD23 LEU A 3 0.687 -5.174 3.279 1.00 0.00 H new ATOM 451 N GLN A 4 0.242 -7.258 0.239 1.00 0.00 N ATOM 452 CA GLN A 4 -0.649 -6.645 -0.738 1.00 0.00 C ATOM 453 C GLN A 4 -2.053 -7.234 -0.613 1.00 0.00 C ATOM 454 O GLN A 4 -3.057 -6.523 -0.687 1.00 0.00 O ATOM 455 CB GLN A 4 -0.086 -6.877 -2.144 1.00 0.00 C ATOM 456 CG GLN A 4 -1.110 -6.760 -3.260 1.00 0.00 C ATOM 457 CD GLN A 4 -0.812 -7.688 -4.423 1.00 0.00 C ATOM 458 OE1 GLN A 4 -1.053 -7.343 -5.579 1.00 0.00 O ATOM 459 NE2 GLN A 4 -0.305 -8.878 -4.128 1.00 0.00 N ATOM 0 H GLN A 4 1.016 -7.780 -0.171 1.00 0.00 H new ATOM 0 HA GLN A 4 -0.716 -5.573 -0.553 1.00 0.00 H new ATOM 0 HB2 GLN A 4 0.713 -6.158 -2.325 1.00 0.00 H new ATOM 0 HB3 GLN A 4 0.363 -7.869 -2.183 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -2.101 -6.985 -2.865 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -1.136 -5.731 -3.618 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -0.119 -9.127 -3.156 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -0.101 -9.544 -4.873 1.00 0.00 H new ATOM 468 N THR A 5 -2.099 -8.538 -0.414 1.00 0.00 N ATOM 469 CA THR A 5 -3.346 -9.266 -0.267 1.00 0.00 C ATOM 470 C THR A 5 -4.096 -8.856 1.007 1.00 0.00 C ATOM 471 O THR A 5 -5.270 -8.479 0.956 1.00 0.00 O ATOM 472 CB THR A 5 -3.068 -10.784 -0.251 1.00 0.00 C ATOM 473 OG1 THR A 5 -2.412 -11.164 -1.468 1.00 0.00 O ATOM 474 CG2 THR A 5 -4.357 -11.580 -0.098 1.00 0.00 C ATOM 0 H THR A 5 -1.268 -9.125 -0.349 1.00 0.00 H new ATOM 0 HA THR A 5 -3.980 -9.019 -1.119 1.00 0.00 H new ATOM 0 HB THR A 5 -2.427 -11.004 0.603 1.00 0.00 H new ATOM 0 HG1 THR A 5 -1.554 -10.696 -1.537 1.00 0.00 H new ATOM 0 HG21 THR A 5 -4.128 -12.646 -0.090 1.00 0.00 H new ATOM 0 HG22 THR A 5 -4.844 -11.307 0.838 1.00 0.00 H new ATOM 0 HG23 THR A 5 -5.023 -11.358 -0.932 1.00 0.00 H new ATOM 482 N LEU A 6 -3.395 -8.885 2.137 1.00 0.00 N ATOM 483 CA LEU A 6 -3.977 -8.546 3.432 1.00 0.00 C ATOM 484 C LEU A 6 -4.441 -7.097 3.476 1.00 0.00 C ATOM 485 O LEU A 6 -5.245 -6.729 4.326 1.00 0.00 O ATOM 486 CB LEU A 6 -2.974 -8.810 4.558 1.00 0.00 C ATOM 487 CG LEU A 6 -3.551 -8.768 5.973 1.00 0.00 C ATOM 488 CD1 LEU A 6 -4.316 -10.047 6.278 1.00 0.00 C ATOM 489 CD2 LEU A 6 -2.444 -8.549 6.993 1.00 0.00 C ATOM 0 H LEU A 6 -2.409 -9.144 2.181 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.850 -9.183 3.575 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.522 -9.789 4.397 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.173 -8.074 4.488 1.00 0.00 H new ATOM 0 HG LEU A 6 -4.247 -7.931 6.036 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -4.719 -9.998 7.290 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -5.134 -10.160 5.567 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -3.644 -10.901 6.196 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -2.873 -8.522 7.995 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -1.723 -9.364 6.929 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -1.942 -7.604 6.787 1.00 0.00 H new ATOM 501 N CYS A 7 -3.942 -6.273 2.563 1.00 0.00 N ATOM 502 CA CYS A 7 -4.351 -4.874 2.503 1.00 0.00 C ATOM 503 C CYS A 7 -5.832 -4.776 2.151 1.00 0.00 C ATOM 504 O CYS A 7 -6.473 -3.751 2.371 1.00 0.00 O ATOM 505 CB CYS A 7 -3.507 -4.108 1.487 1.00 0.00 C ATOM 506 SG CYS A 7 -1.886 -3.587 2.125 1.00 0.00 S ATOM 0 H CYS A 7 -3.258 -6.546 1.858 1.00 0.00 H new ATOM 0 HA CYS A 7 -4.193 -4.424 3.483 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.357 -4.734 0.607 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.059 -3.227 1.161 1.00 0.00 H new ATOM 511 N CYS A 8 -6.365 -5.859 1.609 1.00 0.00 N ATOM 512 CA CYS A 8 -7.768 -5.930 1.244 1.00 0.00 C ATOM 513 C CYS A 8 -8.521 -6.760 2.285 1.00 0.00 C ATOM 514 O CYS A 8 -9.658 -6.449 2.639 1.00 0.00 O ATOM 515 CB CYS A 8 -7.906 -6.556 -0.149 1.00 0.00 C ATOM 516 SG CYS A 8 -9.476 -6.193 -0.999 1.00 0.00 S ATOM 0 H CYS A 8 -5.839 -6.710 1.411 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.195 -4.928 1.218 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -7.083 -6.206 -0.772 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -7.800 -7.637 -0.058 1.00 0.00 H new ATOM 521 N THR A 9 -7.863 -7.805 2.786 1.00 0.00 N ATOM 522 CA THR A 9 -8.450 -8.689 3.788 1.00 0.00 C ATOM 523 C THR A 9 -8.603 -7.991 5.140 1.00 0.00 C ATOM 524 O THR A 9 -9.669 -8.037 5.756 1.00 0.00 O ATOM 525 CB THR A 9 -7.579 -9.944 3.979 1.00 0.00 C ATOM 526 OG1 THR A 9 -6.713 -10.111 2.850 1.00 0.00 O ATOM 527 CG2 THR A 9 -8.437 -11.186 4.151 1.00 0.00 C ATOM 0 H THR A 9 -6.915 -8.060 2.510 1.00 0.00 H new ATOM 0 HA THR A 9 -9.438 -8.970 3.422 1.00 0.00 H new ATOM 0 HB THR A 9 -6.984 -9.810 4.882 1.00 0.00 H new ATOM 0 HG1 THR A 9 -6.160 -10.910 2.977 1.00 0.00 H new ATOM 0 HG21 THR A 9 -7.795 -12.056 4.284 1.00 0.00 H new ATOM 0 HG22 THR A 9 -9.075 -11.069 5.027 1.00 0.00 H new ATOM 0 HG23 THR A 9 -9.058 -11.325 3.266 1.00 0.00 H new ATOM 535 N ASP A 10 -7.533 -7.345 5.589 1.00 0.00 N ATOM 536 CA ASP A 10 -7.532 -6.644 6.872 1.00 0.00 C ATOM 537 C ASP A 10 -7.368 -5.138 6.669 1.00 0.00 C ATOM 538 O ASP A 10 -8.067 -4.335 7.281 1.00 0.00 O ATOM 539 CB ASP A 10 -6.400 -7.178 7.754 1.00 0.00 C ATOM 540 CG ASP A 10 -6.340 -6.507 9.113 1.00 0.00 C ATOM 541 OD1 ASP A 10 -7.391 -6.374 9.767 1.00 0.00 O ATOM 542 OD2 ASP A 10 -5.233 -6.101 9.522 1.00 0.00 O ATOM 0 H ASP A 10 -6.650 -7.291 5.082 1.00 0.00 H new ATOM 0 HA ASP A 10 -8.489 -6.822 7.363 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -6.529 -8.252 7.891 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -5.449 -7.034 7.242 1.00 0.00 H new ATOM 547 N GLY A 11 -6.442 -4.763 5.797 1.00 0.00 N ATOM 548 CA GLY A 11 -6.204 -3.359 5.524 1.00 0.00 C ATOM 549 C GLY A 11 -4.862 -2.894 6.049 1.00 0.00 C ATOM 550 O GLY A 11 -4.439 -3.300 7.130 1.00 0.00 O ATOM 0 H GLY A 11 -5.850 -5.407 5.273 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -6.251 -3.187 4.449 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.996 -2.763 5.977 1.00 0.00 H new ATOM 554 N CYS A 12 -4.190 -2.041 5.290 1.00 0.00 N ATOM 555 CA CYS A 12 -2.886 -1.527 5.689 1.00 0.00 C ATOM 556 C CYS A 12 -2.909 -0.003 5.753 1.00 0.00 C ATOM 557 O CYS A 12 -3.800 0.638 5.190 1.00 0.00 O ATOM 558 CB CYS A 12 -1.813 -1.999 4.708 1.00 0.00 C ATOM 559 SG CYS A 12 -2.265 -1.777 2.957 1.00 0.00 S ATOM 0 H CYS A 12 -4.526 -1.689 4.393 1.00 0.00 H new ATOM 0 HA CYS A 12 -2.650 -1.910 6.682 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.889 -1.456 4.906 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.608 -3.054 4.889 1.00 0.00 H new ATOM 564 N SER A 13 -1.942 0.577 6.446 1.00 0.00 N ATOM 565 CA SER A 13 -1.862 2.019 6.578 1.00 0.00 C ATOM 566 C SER A 13 -0.713 2.564 5.735 1.00 0.00 C ATOM 567 O SER A 13 0.039 1.799 5.128 1.00 0.00 O ATOM 568 CB SER A 13 -1.674 2.405 8.050 1.00 0.00 C ATOM 569 OG SER A 13 -0.415 1.971 8.542 1.00 0.00 O ATOM 0 H SER A 13 -1.200 0.067 6.926 1.00 0.00 H new ATOM 0 HA SER A 13 -2.793 2.456 6.219 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.755 3.487 8.157 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.472 1.964 8.648 1.00 0.00 H new ATOM 0 HG SER A 13 -0.367 0.993 8.502 1.00 0.00 H new ATOM 575 N MET A 14 -0.575 3.886 5.705 1.00 0.00 N ATOM 576 CA MET A 14 0.489 4.527 4.939 1.00 0.00 C ATOM 577 C MET A 14 1.846 4.048 5.422 1.00 0.00 C ATOM 578 O MET A 14 2.786 3.905 4.642 1.00 0.00 O ATOM 579 CB MET A 14 0.402 6.044 5.075 1.00 0.00 C ATOM 580 CG MET A 14 1.140 6.796 3.978 1.00 0.00 C ATOM 581 SD MET A 14 0.954 8.583 4.113 1.00 0.00 S ATOM 582 CE MET A 14 2.004 9.134 2.770 1.00 0.00 C ATOM 0 H MET A 14 -1.186 4.534 6.202 1.00 0.00 H new ATOM 0 HA MET A 14 0.368 4.257 3.890 1.00 0.00 H new ATOM 0 HB2 MET A 14 -0.646 6.342 5.066 1.00 0.00 H new ATOM 0 HB3 MET A 14 0.809 6.338 6.043 1.00 0.00 H new ATOM 0 HG2 MET A 14 2.199 6.541 4.018 1.00 0.00 H new ATOM 0 HG3 MET A 14 0.770 6.469 3.006 1.00 0.00 H new ATOM 0 HE1 MET A 14 1.994 10.223 2.723 1.00 0.00 H new ATOM 0 HE2 MET A 14 3.023 8.788 2.940 1.00 0.00 H new ATOM 0 HE3 MET A 14 1.634 8.727 1.829 1.00 0.00 H new ATOM 592 N THR A 15 1.920 3.800 6.715 1.00 0.00 N ATOM 593 CA THR A 15 3.134 3.325 7.358 1.00 0.00 C ATOM 594 C THR A 15 3.619 2.017 6.734 1.00 0.00 C ATOM 595 O THR A 15 4.787 1.896 6.355 1.00 0.00 O ATOM 596 CB THR A 15 2.887 3.114 8.860 1.00 0.00 C ATOM 597 OG1 THR A 15 1.618 3.685 9.216 1.00 0.00 O ATOM 598 CG2 THR A 15 3.991 3.754 9.689 1.00 0.00 C ATOM 0 H THR A 15 1.135 3.923 7.355 1.00 0.00 H new ATOM 0 HA THR A 15 3.905 4.082 7.214 1.00 0.00 H new ATOM 0 HB THR A 15 2.884 2.044 9.067 1.00 0.00 H new ATOM 0 HG1 THR A 15 0.914 3.013 9.104 1.00 0.00 H new ATOM 0 HG21 THR A 15 3.792 3.590 10.748 1.00 0.00 H new ATOM 0 HG22 THR A 15 4.949 3.306 9.426 1.00 0.00 H new ATOM 0 HG23 THR A 15 4.023 4.825 9.487 1.00 0.00 H new ATOM 606 N ASP A 16 2.709 1.052 6.608 1.00 0.00 N ATOM 607 CA ASP A 16 3.035 -0.249 6.030 1.00 0.00 C ATOM 608 C ASP A 16 3.536 -0.084 4.603 1.00 0.00 C ATOM 609 O ASP A 16 4.503 -0.721 4.196 1.00 0.00 O ATOM 610 CB ASP A 16 1.813 -1.173 6.034 1.00 0.00 C ATOM 611 CG ASP A 16 1.105 -1.213 7.373 1.00 0.00 C ATOM 612 OD1 ASP A 16 0.232 -0.347 7.607 1.00 0.00 O ATOM 613 OD2 ASP A 16 1.411 -2.103 8.185 1.00 0.00 O ATOM 0 H ASP A 16 1.736 1.148 6.900 1.00 0.00 H new ATOM 0 HA ASP A 16 3.818 -0.698 6.641 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.112 -0.842 5.268 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.126 -2.182 5.765 1.00 0.00 H new ATOM 618 N LEU A 17 2.875 0.788 3.853 1.00 0.00 N ATOM 619 CA LEU A 17 3.251 1.048 2.468 1.00 0.00 C ATOM 620 C LEU A 17 4.623 1.717 2.389 1.00 0.00 C ATOM 621 O LEU A 17 5.450 1.362 1.551 1.00 0.00 O ATOM 622 CB LEU A 17 2.203 1.934 1.786 1.00 0.00 C ATOM 623 CG LEU A 17 1.006 1.196 1.178 1.00 0.00 C ATOM 624 CD1 LEU A 17 0.063 0.692 2.259 1.00 0.00 C ATOM 625 CD2 LEU A 17 0.264 2.100 0.212 1.00 0.00 C ATOM 0 H LEU A 17 2.074 1.328 4.180 1.00 0.00 H new ATOM 0 HA LEU A 17 3.301 0.090 1.950 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.831 2.653 2.516 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.694 2.505 0.998 1.00 0.00 H new ATOM 0 HG LEU A 17 1.386 0.332 0.633 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.776 0.173 1.796 1.00 0.00 H new ATOM 0 HD12 LEU A 17 0.597 0.006 2.916 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.308 1.536 2.840 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.584 1.562 -0.212 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.095 2.982 0.742 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.937 2.406 -0.589 1.00 0.00 H new ATOM 637 N SER A 18 4.865 2.670 3.284 1.00 0.00 N ATOM 638 CA SER A 18 6.133 3.395 3.317 1.00 0.00 C ATOM 639 C SER A 18 7.289 2.468 3.688 1.00 0.00 C ATOM 640 O SER A 18 8.446 2.766 3.400 1.00 0.00 O ATOM 641 CB SER A 18 6.052 4.557 4.308 1.00 0.00 C ATOM 642 OG SER A 18 4.934 5.385 4.031 1.00 0.00 O ATOM 0 H SER A 18 4.198 2.960 3.999 1.00 0.00 H new ATOM 0 HA SER A 18 6.322 3.790 2.319 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.979 4.169 5.324 1.00 0.00 H new ATOM 0 HB3 SER A 18 6.967 5.147 4.258 1.00 0.00 H new ATOM 0 HG SER A 18 4.109 4.910 4.264 1.00 0.00 H new ATOM 648 N ALA A 19 6.970 1.341 4.321 1.00 0.00 N ATOM 649 CA ALA A 19 7.988 0.371 4.709 1.00 0.00 C ATOM 650 C ALA A 19 8.640 -0.246 3.474 1.00 0.00 C ATOM 651 O ALA A 19 9.769 -0.728 3.530 1.00 0.00 O ATOM 652 CB ALA A 19 7.386 -0.711 5.593 1.00 0.00 C ATOM 0 H ALA A 19 6.018 1.079 4.575 1.00 0.00 H new ATOM 0 HA ALA A 19 8.758 0.891 5.279 1.00 0.00 H new ATOM 0 HB1 ALA A 19 8.160 -1.425 5.872 1.00 0.00 H new ATOM 0 HB2 ALA A 19 6.970 -0.257 6.492 1.00 0.00 H new ATOM 0 HB3 ALA A 19 6.595 -1.227 5.049 1.00 0.00 H new ATOM 658 N LEU A 20 7.918 -0.222 2.358 1.00 0.00 N ATOM 659 CA LEU A 20 8.428 -0.761 1.104 1.00 0.00 C ATOM 660 C LEU A 20 9.092 0.347 0.298 1.00 0.00 C ATOM 661 O LEU A 20 9.768 0.096 -0.700 1.00 0.00 O ATOM 662 CB LEU A 20 7.300 -1.396 0.283 1.00 0.00 C ATOM 663 CG LEU A 20 6.785 -2.740 0.804 1.00 0.00 C ATOM 664 CD1 LEU A 20 5.758 -2.536 1.904 1.00 0.00 C ATOM 665 CD2 LEU A 20 6.195 -3.560 -0.333 1.00 0.00 C ATOM 0 H LEU A 20 6.977 0.166 2.298 1.00 0.00 H new ATOM 0 HA LEU A 20 9.162 -1.533 1.335 1.00 0.00 H new ATOM 0 HB2 LEU A 20 6.465 -0.697 0.243 1.00 0.00 H new ATOM 0 HB3 LEU A 20 7.651 -1.532 -0.740 1.00 0.00 H new ATOM 0 HG LEU A 20 7.628 -3.288 1.225 1.00 0.00 H new ATOM 0 HD11 LEU A 20 5.407 -3.505 2.258 1.00 0.00 H new ATOM 0 HD12 LEU A 20 6.214 -1.991 2.731 1.00 0.00 H new ATOM 0 HD13 LEU A 20 4.915 -1.965 1.514 1.00 0.00 H new ATOM 0 HD21 LEU A 20 5.834 -4.512 0.055 1.00 0.00 H new ATOM 0 HD22 LEU A 20 5.366 -3.014 -0.784 1.00 0.00 H new ATOM 0 HD23 LEU A 20 6.962 -3.742 -1.086 1.00 0.00 H new ATOM 677 N CYS A 21 8.906 1.575 0.755 1.00 0.00 N ATOM 678 CA CYS A 21 9.468 2.741 0.095 1.00 0.00 C ATOM 679 C CYS A 21 10.859 3.050 0.640 1.00 0.00 C ATOM 680 O CYS A 21 11.087 4.102 1.237 1.00 0.00 O ATOM 681 CB CYS A 21 8.539 3.943 0.283 1.00 0.00 C ATOM 682 SG CYS A 21 7.000 3.854 -0.690 1.00 0.00 S ATOM 0 H CYS A 21 8.363 1.791 1.591 1.00 0.00 H new ATOM 0 HA CYS A 21 9.561 2.530 -0.970 1.00 0.00 H new ATOM 0 HB2 CYS A 21 8.284 4.030 1.339 1.00 0.00 H new ATOM 0 HB3 CYS A 21 9.077 4.851 0.010 1.00 0.00 H new