USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 311 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 17 MET CE :methyl -162:sc= -0.142 (180deg=-0.795) USER MOD Set 1.2: A 18 THR OG1 : rot 180:sc= 0.91 USER MOD Set 1.3: B 5 TYR OH : rot -163:sc= 1.69 USER MOD Single : A 7 GLN :FLIP amide:sc=-0.00309 F(o=-1.3!,f=-0.0031) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -69:sc= 1.27 USER MOD Single : A 21 SER OG : rot 92:sc= 0.966 USER MOD Single : B 21 THR OG1 : rot 73:sc= 0.501 USER MOD Single : B 25 SER OG : rot -143:sc= 1.65 USER MOD ----------------------------------------------------------------- ATOM 61 N TYR B 5 3.666 -11.977 -0.738 1.00 0.00 N ATOM 62 CA TYR B 5 2.886 -11.556 0.420 1.00 0.00 C ATOM 63 C TYR B 5 2.003 -10.362 0.059 1.00 0.00 C ATOM 64 O TYR B 5 2.382 -9.522 -0.760 1.00 0.00 O ATOM 65 CB TYR B 5 3.809 -11.220 1.605 1.00 0.00 C ATOM 66 CG TYR B 5 4.513 -9.882 1.504 1.00 0.00 C ATOM 67 CD1 TYR B 5 3.903 -8.719 1.962 1.00 0.00 C ATOM 68 CD2 TYR B 5 5.781 -9.778 0.946 1.00 0.00 C ATOM 69 CE1 TYR B 5 4.532 -7.497 1.868 1.00 0.00 C ATOM 70 CE2 TYR B 5 6.419 -8.555 0.849 1.00 0.00 C ATOM 71 CZ TYR B 5 5.788 -7.419 1.311 1.00 0.00 C ATOM 72 OH TYR B 5 6.412 -6.197 1.212 1.00 0.00 O ATOM 0 HA TYR B 5 2.240 -12.381 0.722 1.00 0.00 H new ATOM 0 HB2 TYR B 5 3.220 -11.236 2.522 1.00 0.00 H new ATOM 0 HB3 TYR B 5 4.561 -12.004 1.695 1.00 0.00 H new ATOM 0 HD1 TYR B 5 2.917 -8.775 2.400 1.00 0.00 H new ATOM 0 HD2 TYR B 5 6.276 -10.666 0.582 1.00 0.00 H new ATOM 0 HE1 TYR B 5 4.042 -6.605 2.229 1.00 0.00 H new ATOM 0 HE2 TYR B 5 7.405 -8.490 0.414 1.00 0.00 H new ATOM 0 HH TYR B 5 7.145 -6.256 0.565 1.00 0.00 H new ATOM 82 N GLY B 6 0.831 -10.292 0.669 1.00 0.00 N ATOM 83 CA GLY B 6 -0.085 -9.203 0.402 1.00 0.00 C ATOM 84 C GLY B 6 -0.962 -8.912 1.598 1.00 0.00 C ATOM 85 O GLY B 6 -1.355 -9.830 2.316 1.00 0.00 O ATOM 0 H GLY B 6 0.496 -10.974 1.349 1.00 0.00 H new ATOM 0 HA2 GLY B 6 0.479 -8.309 0.136 1.00 0.00 H new ATOM 0 HA3 GLY B 6 -0.709 -9.453 -0.456 1.00 0.00 H new ATOM 89 N VAL B 7 -1.254 -7.642 1.825 1.00 0.00 N ATOM 90 CA VAL B 7 -2.080 -7.241 2.952 1.00 0.00 C ATOM 91 C VAL B 7 -3.245 -6.374 2.486 1.00 0.00 C ATOM 92 O VAL B 7 -3.098 -5.557 1.575 1.00 0.00 O ATOM 93 CB VAL B 7 -1.246 -6.498 4.024 1.00 0.00 C ATOM 94 CG1 VAL B 7 -0.528 -5.296 3.430 1.00 0.00 C ATOM 95 CG2 VAL B 7 -2.111 -6.078 5.206 1.00 0.00 C ATOM 0 H VAL B 7 -0.931 -6.870 1.243 1.00 0.00 H new ATOM 0 HA VAL B 7 -2.482 -8.146 3.407 1.00 0.00 H new ATOM 0 HB VAL B 7 -0.492 -7.195 4.389 1.00 0.00 H new ATOM 0 HG11 VAL B 7 0.049 -4.796 4.208 1.00 0.00 H new ATOM 0 HG12 VAL B 7 0.143 -5.628 2.638 1.00 0.00 H new ATOM 0 HG13 VAL B 7 -1.260 -4.602 3.018 1.00 0.00 H new ATOM 0 HG21 VAL B 7 -1.496 -5.559 5.941 1.00 0.00 H new ATOM 0 HG22 VAL B 7 -2.902 -5.412 4.860 1.00 0.00 H new ATOM 0 HG23 VAL B 7 -2.555 -6.962 5.664 1.00 0.00 H new ATOM 105 N ARG B 8 -4.397 -6.569 3.110 1.00 0.00 N ATOM 106 CA ARG B 8 -5.595 -5.812 2.771 1.00 0.00 C ATOM 107 C ARG B 8 -5.471 -4.384 3.277 1.00 0.00 C ATOM 108 O ARG B 8 -5.440 -4.149 4.485 1.00 0.00 O ATOM 109 CB ARG B 8 -6.835 -6.467 3.386 1.00 0.00 C ATOM 110 CG ARG B 8 -7.061 -7.905 2.944 1.00 0.00 C ATOM 111 CD ARG B 8 -7.458 -7.982 1.477 1.00 0.00 C ATOM 112 NE ARG B 8 -8.731 -7.310 1.211 1.00 0.00 N ATOM 113 CZ ARG B 8 -9.922 -7.756 1.614 1.00 0.00 C ATOM 114 NH1 ARG B 8 -10.028 -8.916 2.257 1.00 0.00 N ATOM 115 NH2 ARG B 8 -11.011 -7.044 1.348 1.00 0.00 N ATOM 0 H ARG B 8 -4.529 -7.249 3.859 1.00 0.00 H new ATOM 0 HA ARG B 8 -5.700 -5.803 1.686 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -6.745 -6.442 4.472 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -7.713 -5.876 3.125 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -6.152 -8.484 3.107 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -7.841 -8.357 3.557 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -6.676 -7.530 0.867 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -7.532 -9.027 1.177 1.00 0.00 H new ATOM 0 HE ARG B 8 -8.706 -6.439 0.680 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -9.194 -9.473 2.446 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -10.943 -9.249 2.561 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -10.933 -6.163 0.839 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -11.926 -7.378 1.652 1.00 0.00 H new ATOM 129 N LEU B 9 -5.403 -3.437 2.360 1.00 0.00 N ATOM 130 CA LEU B 9 -5.283 -2.034 2.724 1.00 0.00 C ATOM 131 C LEU B 9 -6.357 -1.225 2.016 1.00 0.00 C ATOM 132 O LEU B 9 -6.566 -1.377 0.812 1.00 0.00 O ATOM 133 CB LEU B 9 -3.900 -1.502 2.352 1.00 0.00 C ATOM 134 CG LEU B 9 -2.719 -2.269 2.950 1.00 0.00 C ATOM 135 CD1 LEU B 9 -1.408 -1.731 2.408 1.00 0.00 C ATOM 136 CD2 LEU B 9 -2.743 -2.184 4.467 1.00 0.00 C ATOM 0 H LEU B 9 -5.429 -3.612 1.356 1.00 0.00 H new ATOM 0 HA LEU B 9 -5.413 -1.940 3.802 1.00 0.00 H new ATOM 0 HB2 LEU B 9 -3.806 -1.512 1.266 1.00 0.00 H new ATOM 0 HB3 LEU B 9 -3.833 -0.461 2.668 1.00 0.00 H new ATOM 0 HG LEU B 9 -2.807 -3.317 2.663 1.00 0.00 H new ATOM 0 HD11 LEU B 9 -0.578 -2.288 2.844 1.00 0.00 H new ATOM 0 HD12 LEU B 9 -1.390 -1.842 1.324 1.00 0.00 H new ATOM 0 HD13 LEU B 9 -1.313 -0.676 2.667 1.00 0.00 H new ATOM 0 HD21 LEU B 9 -1.896 -2.735 4.876 1.00 0.00 H new ATOM 0 HD22 LEU B 9 -2.679 -1.140 4.774 1.00 0.00 H new ATOM 0 HD23 LEU B 9 -3.671 -2.616 4.841 1.00 0.00 H new ATOM 148 N CYS B 10 -7.046 -0.375 2.762 1.00 0.00 N ATOM 149 CA CYS B 10 -8.109 0.439 2.196 1.00 0.00 C ATOM 150 C CYS B 10 -8.116 1.836 2.812 1.00 0.00 C ATOM 151 O CYS B 10 -7.710 2.020 3.960 1.00 0.00 O ATOM 152 CB CYS B 10 -9.473 -0.228 2.424 1.00 0.00 C ATOM 153 SG CYS B 10 -9.578 -1.969 1.874 1.00 0.00 S ATOM 0 H CYS B 10 -6.888 -0.232 3.759 1.00 0.00 H new ATOM 0 HA CYS B 10 -7.925 0.529 1.125 1.00 0.00 H new ATOM 0 HB2 CYS B 10 -9.711 -0.183 3.487 1.00 0.00 H new ATOM 0 HB3 CYS B 10 -10.236 0.350 1.902 1.00 0.00 H new ATOM 158 N GLY B 11 -8.588 2.807 2.038 1.00 0.00 N ATOM 159 CA GLY B 11 -8.677 4.182 2.497 1.00 0.00 C ATOM 160 C GLY B 11 -7.387 4.746 3.066 1.00 0.00 C ATOM 161 O GLY B 11 -6.315 4.612 2.472 1.00 0.00 O ATOM 0 H GLY B 11 -8.916 2.662 1.083 1.00 0.00 H new ATOM 0 HA2 GLY B 11 -8.995 4.809 1.664 1.00 0.00 H new ATOM 0 HA3 GLY B 11 -9.453 4.247 3.259 1.00 0.00 H new ATOM 165 N ARG B 12 -7.512 5.389 4.221 1.00 0.00 N ATOM 166 CA ARG B 12 -6.378 6.009 4.901 1.00 0.00 C ATOM 167 C ARG B 12 -5.395 4.961 5.399 1.00 0.00 C ATOM 168 O ARG B 12 -4.195 5.223 5.484 1.00 0.00 O ATOM 169 CB ARG B 12 -6.835 6.881 6.084 1.00 0.00 C ATOM 170 CG ARG B 12 -8.336 7.127 6.158 1.00 0.00 C ATOM 171 CD ARG B 12 -9.060 5.979 6.847 1.00 0.00 C ATOM 172 NE ARG B 12 -10.512 6.151 6.822 1.00 0.00 N ATOM 173 CZ ARG B 12 -11.375 5.279 7.349 1.00 0.00 C ATOM 174 NH1 ARG B 12 -10.938 4.172 7.940 1.00 0.00 N ATOM 175 NH2 ARG B 12 -12.683 5.516 7.286 1.00 0.00 N ATOM 0 H ARG B 12 -8.399 5.496 4.713 1.00 0.00 H new ATOM 0 HA ARG B 12 -5.882 6.645 4.168 1.00 0.00 H new ATOM 0 HB2 ARG B 12 -6.513 6.407 7.011 1.00 0.00 H new ATOM 0 HB3 ARG B 12 -6.326 7.843 6.025 1.00 0.00 H new ATOM 0 HG2 ARG B 12 -8.527 8.054 6.698 1.00 0.00 H new ATOM 0 HG3 ARG B 12 -8.734 7.257 5.152 1.00 0.00 H new ATOM 0 HD2 ARG B 12 -8.798 5.040 6.359 1.00 0.00 H new ATOM 0 HD3 ARG B 12 -8.722 5.906 7.881 1.00 0.00 H new ATOM 0 HE ARG B 12 -10.888 6.987 6.375 1.00 0.00 H new ATOM 0 HH11 ARG B 12 -9.937 3.984 7.993 1.00 0.00 H new ATOM 0 HH12 ARG B 12 -11.604 3.511 8.340 1.00 0.00 H new ATOM 0 HH21 ARG B 12 -13.027 6.364 6.835 1.00 0.00 H new ATOM 0 HH22 ARG B 12 -13.342 4.850 7.689 1.00 0.00 H new ATOM 189 N GLU B 13 -5.903 3.782 5.728 1.00 0.00 N ATOM 190 CA GLU B 13 -5.073 2.698 6.219 1.00 0.00 C ATOM 191 C GLU B 13 -4.099 2.280 5.131 1.00 0.00 C ATOM 192 O GLU B 13 -2.916 2.045 5.384 1.00 0.00 O ATOM 193 CB GLU B 13 -5.945 1.516 6.646 1.00 0.00 C ATOM 194 CG GLU B 13 -6.809 1.787 7.879 1.00 0.00 C ATOM 195 CD GLU B 13 -7.979 2.733 7.627 1.00 0.00 C ATOM 196 OE1 GLU B 13 -8.277 3.043 6.453 1.00 0.00 O ATOM 197 OE2 GLU B 13 -8.615 3.169 8.606 1.00 0.00 O ATOM 0 H GLU B 13 -6.895 3.553 5.662 1.00 0.00 H new ATOM 0 HA GLU B 13 -4.511 3.036 7.090 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -6.594 1.239 5.815 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -5.302 0.659 6.848 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -7.197 0.839 8.253 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -6.180 2.206 8.665 1.00 0.00 H new ATOM 204 N PHE B 14 -4.613 2.235 3.911 1.00 0.00 N ATOM 205 CA PHE B 14 -3.820 1.892 2.746 1.00 0.00 C ATOM 206 C PHE B 14 -2.694 2.902 2.565 1.00 0.00 C ATOM 207 O PHE B 14 -1.524 2.537 2.448 1.00 0.00 O ATOM 208 CB PHE B 14 -4.725 1.874 1.506 1.00 0.00 C ATOM 209 CG PHE B 14 -4.006 2.100 0.207 1.00 0.00 C ATOM 210 CD1 PHE B 14 -3.063 1.199 -0.260 1.00 0.00 C ATOM 211 CD2 PHE B 14 -4.270 3.237 -0.539 1.00 0.00 C ATOM 212 CE1 PHE B 14 -2.399 1.429 -1.448 1.00 0.00 C ATOM 213 CE2 PHE B 14 -3.611 3.471 -1.726 1.00 0.00 C ATOM 214 CZ PHE B 14 -2.675 2.569 -2.181 1.00 0.00 C ATOM 0 H PHE B 14 -5.591 2.436 3.704 1.00 0.00 H new ATOM 0 HA PHE B 14 -3.378 0.905 2.883 1.00 0.00 H new ATOM 0 HB2 PHE B 14 -5.238 0.913 1.460 1.00 0.00 H new ATOM 0 HB3 PHE B 14 -5.492 2.640 1.620 1.00 0.00 H new ATOM 0 HD1 PHE B 14 -2.845 0.308 0.311 1.00 0.00 H new ATOM 0 HD2 PHE B 14 -5.001 3.949 -0.186 1.00 0.00 H new ATOM 0 HE1 PHE B 14 -1.666 0.721 -1.804 1.00 0.00 H new ATOM 0 HE2 PHE B 14 -3.828 4.360 -2.299 1.00 0.00 H new ATOM 0 HZ PHE B 14 -2.156 2.752 -3.110 1.00 0.00 H new ATOM 224 N ILE B 15 -3.065 4.174 2.549 1.00 0.00 N ATOM 225 CA ILE B 15 -2.108 5.256 2.378 1.00 0.00 C ATOM 226 C ILE B 15 -1.088 5.280 3.514 1.00 0.00 C ATOM 227 O ILE B 15 0.102 5.508 3.287 1.00 0.00 O ATOM 228 CB ILE B 15 -2.827 6.618 2.287 1.00 0.00 C ATOM 229 CG1 ILE B 15 -3.878 6.565 1.172 1.00 0.00 C ATOM 230 CG2 ILE B 15 -1.825 7.737 2.030 1.00 0.00 C ATOM 231 CD1 ILE B 15 -4.709 7.821 1.046 1.00 0.00 C ATOM 0 H ILE B 15 -4.031 4.483 2.653 1.00 0.00 H new ATOM 0 HA ILE B 15 -1.577 5.076 1.443 1.00 0.00 H new ATOM 0 HB ILE B 15 -3.323 6.825 3.235 1.00 0.00 H new ATOM 0 HG12 ILE B 15 -3.376 6.378 0.223 1.00 0.00 H new ATOM 0 HG13 ILE B 15 -4.542 5.720 1.353 1.00 0.00 H new ATOM 0 HG21 ILE B 15 -2.351 8.690 1.969 1.00 0.00 H new ATOM 0 HG22 ILE B 15 -1.103 7.773 2.846 1.00 0.00 H new ATOM 0 HG23 ILE B 15 -1.303 7.550 1.091 1.00 0.00 H new ATOM 0 HD11 ILE B 15 -5.428 7.702 0.235 1.00 0.00 H new ATOM 0 HD12 ILE B 15 -5.242 8.000 1.980 1.00 0.00 H new ATOM 0 HD13 ILE B 15 -4.058 8.668 0.832 1.00 0.00 H new ATOM 243 N ARG B 16 -1.548 5.032 4.736 1.00 0.00 N ATOM 244 CA ARG B 16 -0.654 5.024 5.883 1.00 0.00 C ATOM 245 C ARG B 16 0.377 3.911 5.771 1.00 0.00 C ATOM 246 O ARG B 16 1.538 4.112 6.107 1.00 0.00 O ATOM 247 CB ARG B 16 -1.431 4.920 7.196 1.00 0.00 C ATOM 248 CG ARG B 16 -1.838 6.278 7.744 1.00 0.00 C ATOM 249 CD ARG B 16 -0.612 7.137 8.024 1.00 0.00 C ATOM 250 NE ARG B 16 -0.947 8.545 8.226 1.00 0.00 N ATOM 251 CZ ARG B 16 -0.034 9.502 8.435 1.00 0.00 C ATOM 252 NH1 ARG B 16 1.254 9.185 8.526 1.00 0.00 N ATOM 253 NH2 ARG B 16 -0.407 10.769 8.563 1.00 0.00 N ATOM 0 H ARG B 16 -2.525 4.836 4.954 1.00 0.00 H new ATOM 0 HA ARG B 16 -0.121 5.975 5.887 1.00 0.00 H new ATOM 0 HB2 ARG B 16 -2.323 4.314 7.039 1.00 0.00 H new ATOM 0 HB3 ARG B 16 -0.820 4.402 7.935 1.00 0.00 H new ATOM 0 HG2 ARG B 16 -2.487 6.784 7.029 1.00 0.00 H new ATOM 0 HG3 ARG B 16 -2.414 6.148 8.660 1.00 0.00 H new ATOM 0 HD2 ARG B 16 -0.102 6.758 8.910 1.00 0.00 H new ATOM 0 HD3 ARG B 16 0.086 7.049 7.192 1.00 0.00 H new ATOM 0 HE ARG B 16 -1.931 8.814 8.207 1.00 0.00 H new ATOM 0 HH11 ARG B 16 1.547 8.212 8.437 1.00 0.00 H new ATOM 0 HH12 ARG B 16 1.949 9.915 8.685 1.00 0.00 H new ATOM 0 HH21 ARG B 16 -1.394 11.019 8.502 1.00 0.00 H new ATOM 0 HH22 ARG B 16 0.293 11.493 8.722 1.00 0.00 H new ATOM 267 N ALA B 17 -0.040 2.751 5.281 1.00 0.00 N ATOM 268 CA ALA B 17 0.871 1.622 5.111 1.00 0.00 C ATOM 269 C ALA B 17 1.949 1.949 4.079 1.00 0.00 C ATOM 270 O ALA B 17 3.103 1.537 4.219 1.00 0.00 O ATOM 271 CB ALA B 17 0.104 0.376 4.711 1.00 0.00 C ATOM 0 H ALA B 17 -1.001 2.565 4.994 1.00 0.00 H new ATOM 0 HA ALA B 17 1.362 1.430 6.065 1.00 0.00 H new ATOM 0 HB1 ALA B 17 0.798 -0.455 4.589 1.00 0.00 H new ATOM 0 HB2 ALA B 17 -0.622 0.131 5.486 1.00 0.00 H new ATOM 0 HB3 ALA B 17 -0.416 0.555 3.770 1.00 0.00 H new ATOM 277 N VAL B 18 1.572 2.715 3.059 1.00 0.00 N ATOM 278 CA VAL B 18 2.507 3.125 2.018 1.00 0.00 C ATOM 279 C VAL B 18 3.558 4.031 2.625 1.00 0.00 C ATOM 280 O VAL B 18 4.754 3.885 2.380 1.00 0.00 O ATOM 281 CB VAL B 18 1.793 3.887 0.877 1.00 0.00 C ATOM 282 CG1 VAL B 18 2.780 4.303 -0.201 1.00 0.00 C ATOM 283 CG2 VAL B 18 0.673 3.054 0.281 1.00 0.00 C ATOM 0 H VAL B 18 0.622 3.065 2.932 1.00 0.00 H new ATOM 0 HA VAL B 18 2.961 2.227 1.600 1.00 0.00 H new ATOM 0 HB VAL B 18 1.355 4.789 1.305 1.00 0.00 H new ATOM 0 HG11 VAL B 18 2.252 4.837 -0.991 1.00 0.00 H new ATOM 0 HG12 VAL B 18 3.539 4.954 0.232 1.00 0.00 H new ATOM 0 HG13 VAL B 18 3.258 3.417 -0.618 1.00 0.00 H new ATOM 0 HG21 VAL B 18 0.189 3.614 -0.519 1.00 0.00 H new ATOM 0 HG22 VAL B 18 1.083 2.128 -0.122 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -0.058 2.821 1.055 1.00 0.00 H new ATOM 293 N ILE B 19 3.089 4.960 3.437 1.00 0.00 N ATOM 294 CA ILE B 19 3.966 5.903 4.108 1.00 0.00 C ATOM 295 C ILE B 19 4.792 5.193 5.172 1.00 0.00 C ATOM 296 O ILE B 19 5.958 5.524 5.389 1.00 0.00 O ATOM 297 CB ILE B 19 3.172 7.072 4.711 1.00 0.00 C ATOM 298 CG1 ILE B 19 2.422 7.810 3.596 1.00 0.00 C ATOM 299 CG2 ILE B 19 4.090 8.025 5.467 1.00 0.00 C ATOM 300 CD1 ILE B 19 3.240 8.006 2.334 1.00 0.00 C ATOM 0 H ILE B 19 2.099 5.082 3.649 1.00 0.00 H new ATOM 0 HA ILE B 19 4.647 6.321 3.367 1.00 0.00 H new ATOM 0 HB ILE B 19 2.450 6.676 5.425 1.00 0.00 H new ATOM 0 HG12 ILE B 19 1.518 7.254 3.349 1.00 0.00 H new ATOM 0 HG13 ILE B 19 2.105 8.785 3.967 1.00 0.00 H new ATOM 0 HG21 ILE B 19 3.502 8.843 5.883 1.00 0.00 H new ATOM 0 HG22 ILE B 19 4.587 7.487 6.275 1.00 0.00 H new ATOM 0 HG23 ILE B 19 4.839 8.427 4.784 1.00 0.00 H new ATOM 0 HD11 ILE B 19 2.642 8.535 1.592 1.00 0.00 H new ATOM 0 HD12 ILE B 19 4.131 8.589 2.565 1.00 0.00 H new ATOM 0 HD13 ILE B 19 3.535 7.035 1.937 1.00 0.00 H new ATOM 312 N PHE B 20 4.191 4.188 5.797 1.00 0.00 N ATOM 313 CA PHE B 20 4.876 3.385 6.801 1.00 0.00 C ATOM 314 C PHE B 20 6.093 2.741 6.160 1.00 0.00 C ATOM 315 O PHE B 20 7.198 2.789 6.699 1.00 0.00 O ATOM 316 CB PHE B 20 3.943 2.303 7.348 1.00 0.00 C ATOM 317 CG PHE B 20 3.348 2.625 8.686 1.00 0.00 C ATOM 318 CD1 PHE B 20 2.885 3.899 8.974 1.00 0.00 C ATOM 319 CD2 PHE B 20 3.250 1.645 9.658 1.00 0.00 C ATOM 320 CE1 PHE B 20 2.336 4.187 10.208 1.00 0.00 C ATOM 321 CE2 PHE B 20 2.703 1.926 10.891 1.00 0.00 C ATOM 322 CZ PHE B 20 2.245 3.198 11.169 1.00 0.00 C ATOM 0 H PHE B 20 3.225 3.909 5.625 1.00 0.00 H new ATOM 0 HA PHE B 20 5.183 4.023 7.630 1.00 0.00 H new ATOM 0 HB2 PHE B 20 3.136 2.139 6.634 1.00 0.00 H new ATOM 0 HB3 PHE B 20 4.496 1.367 7.424 1.00 0.00 H new ATOM 0 HD1 PHE B 20 2.954 4.675 8.226 1.00 0.00 H new ATOM 0 HD2 PHE B 20 3.607 0.648 9.448 1.00 0.00 H new ATOM 0 HE1 PHE B 20 1.978 5.183 10.422 1.00 0.00 H new ATOM 0 HE2 PHE B 20 2.633 1.151 11.640 1.00 0.00 H new ATOM 0 HZ PHE B 20 1.817 3.420 12.135 1.00 0.00 H new ATOM 332 N THR B 21 5.871 2.173 4.982 1.00 0.00 N ATOM 333 CA THR B 21 6.927 1.539 4.214 1.00 0.00 C ATOM 334 C THR B 21 7.918 2.596 3.720 1.00 0.00 C ATOM 335 O THR B 21 9.123 2.361 3.654 1.00 0.00 O ATOM 336 CB THR B 21 6.335 0.773 3.012 1.00 0.00 C ATOM 337 OG1 THR B 21 5.320 -0.133 3.466 1.00 0.00 O ATOM 338 CG2 THR B 21 7.418 0.002 2.272 1.00 0.00 C ATOM 0 H THR B 21 4.955 2.140 4.535 1.00 0.00 H new ATOM 0 HA THR B 21 7.448 0.830 4.857 1.00 0.00 H new ATOM 0 HB THR B 21 5.898 1.497 2.325 1.00 0.00 H new ATOM 0 HG1 THR B 21 4.523 0.373 3.727 1.00 0.00 H new ATOM 0 HG21 THR B 21 6.975 -0.529 1.429 1.00 0.00 H new ATOM 0 HG22 THR B 21 8.174 0.697 1.906 1.00 0.00 H new ATOM 0 HG23 THR B 21 7.882 -0.715 2.950 1.00 0.00 H new ATOM 346 N CYS B 22 7.381 3.767 3.387 1.00 0.00 N ATOM 347 CA CYS B 22 8.176 4.892 2.906 1.00 0.00 C ATOM 348 C CYS B 22 9.133 5.380 3.993 1.00 0.00 C ATOM 349 O CYS B 22 10.175 5.966 3.706 1.00 0.00 O ATOM 350 CB CYS B 22 7.252 6.040 2.480 1.00 0.00 C ATOM 351 SG CYS B 22 7.979 7.181 1.261 1.00 0.00 S ATOM 0 H CYS B 22 6.381 3.962 3.443 1.00 0.00 H new ATOM 0 HA CYS B 22 8.761 4.559 2.049 1.00 0.00 H new ATOM 0 HB2 CYS B 22 6.337 5.618 2.064 1.00 0.00 H new ATOM 0 HB3 CYS B 22 6.967 6.608 3.366 1.00 0.00 H new ATOM 356 N GLY B 23 8.762 5.135 5.245 1.00 0.00 N ATOM 357 CA GLY B 23 9.581 5.548 6.366 1.00 0.00 C ATOM 358 C GLY B 23 9.212 6.926 6.880 1.00 0.00 C ATOM 359 O GLY B 23 10.068 7.661 7.366 1.00 0.00 O ATOM 0 H GLY B 23 7.901 4.653 5.503 1.00 0.00 H new ATOM 0 HA2 GLY B 23 9.478 4.823 7.173 1.00 0.00 H new ATOM 0 HA3 GLY B 23 10.629 5.544 6.067 1.00 0.00 H new ATOM 363 N GLY B 24 7.926 7.267 6.786 1.00 0.00 N ATOM 364 CA GLY B 24 7.458 8.561 7.261 1.00 0.00 C ATOM 365 C GLY B 24 8.081 9.721 6.507 1.00 0.00 C ATOM 366 O GLY B 24 8.694 10.599 7.107 1.00 0.00 O ATOM 0 H GLY B 24 7.200 6.670 6.389 1.00 0.00 H new ATOM 0 HA2 GLY B 24 6.374 8.609 7.162 1.00 0.00 H new ATOM 0 HA3 GLY B 24 7.686 8.658 8.322 1.00 0.00 H new ATOM 370 N SER B 25 7.931 9.708 5.190 1.00 0.00 N ATOM 371 CA SER B 25 8.493 10.747 4.336 1.00 0.00 C ATOM 372 C SER B 25 7.957 12.140 4.684 1.00 0.00 C ATOM 373 O SER B 25 8.733 13.081 4.854 1.00 0.00 O ATOM 374 CB SER B 25 8.198 10.413 2.874 1.00 0.00 C ATOM 375 OG SER B 25 6.869 9.938 2.720 1.00 0.00 O ATOM 0 H SER B 25 7.420 8.983 4.686 1.00 0.00 H new ATOM 0 HA SER B 25 9.570 10.773 4.503 1.00 0.00 H new ATOM 0 HB2 SER B 25 8.345 11.300 2.258 1.00 0.00 H new ATOM 0 HB3 SER B 25 8.901 9.659 2.520 1.00 0.00 H new ATOM 0 HG SER B 25 6.851 9.232 2.040 1.00 0.00 H new ATOM 381 N ARG B 26 6.634 12.271 4.777 1.00 0.00 N ATOM 382 CA ARG B 26 6.012 13.560 5.093 1.00 0.00 C ATOM 383 C ARG B 26 4.506 13.423 5.291 1.00 0.00 C ATOM 384 O ARG B 26 3.722 14.197 4.733 1.00 0.00 O ATOM 385 CB ARG B 26 6.281 14.581 3.982 1.00 0.00 C ATOM 386 CG ARG B 26 5.986 14.063 2.579 1.00 0.00 C ATOM 387 CD ARG B 26 5.220 15.088 1.755 1.00 0.00 C ATOM 388 NE ARG B 26 3.913 15.379 2.342 1.00 0.00 N ATOM 389 CZ ARG B 26 3.014 16.206 1.814 1.00 0.00 C ATOM 390 NH1 ARG B 26 3.276 16.841 0.674 1.00 0.00 N ATOM 391 NH2 ARG B 26 1.853 16.398 2.429 1.00 0.00 N ATOM 0 H ARG B 26 5.974 11.506 4.639 1.00 0.00 H new ATOM 0 HA ARG B 26 6.457 13.908 6.025 1.00 0.00 H new ATOM 0 HB2 ARG B 26 5.676 15.469 4.165 1.00 0.00 H new ATOM 0 HB3 ARG B 26 7.325 14.890 4.032 1.00 0.00 H new ATOM 0 HG2 ARG B 26 6.922 13.817 2.077 1.00 0.00 H new ATOM 0 HG3 ARG B 26 5.407 13.142 2.645 1.00 0.00 H new ATOM 0 HD2 ARG B 26 5.801 16.007 1.685 1.00 0.00 H new ATOM 0 HD3 ARG B 26 5.089 14.715 0.739 1.00 0.00 H new ATOM 0 HE ARG B 26 3.673 14.915 3.218 1.00 0.00 H new ATOM 0 HH11 ARG B 26 4.168 16.694 0.202 1.00 0.00 H new ATOM 0 HH12 ARG B 26 2.584 17.474 0.272 1.00 0.00 H new ATOM 0 HH21 ARG B 26 1.653 15.912 3.303 1.00 0.00 H new ATOM 0 HH22 ARG B 26 1.162 17.031 2.027 1.00 0.00 H new ATOM 405 N TRP B 27 4.100 12.451 6.083 1.00 0.00 N ATOM 406 CA TRP B 27 2.685 12.231 6.349 1.00 0.00 C ATOM 407 C TRP B 27 2.471 11.938 7.825 1.00 0.00 C ATOM 408 O TRP B 27 1.557 12.534 8.427 1.00 0.00 O ATOM 409 CB TRP B 27 2.134 11.052 5.538 1.00 0.00 C ATOM 410 CG TRP B 27 2.220 11.195 4.046 1.00 0.00 C ATOM 411 CD1 TRP B 27 3.352 11.249 3.280 1.00 0.00 C ATOM 412 CD2 TRP B 27 1.118 11.275 3.136 1.00 0.00 C ATOM 413 NE1 TRP B 27 3.019 11.348 1.952 1.00 0.00 N ATOM 414 CE2 TRP B 27 1.654 11.369 1.837 1.00 0.00 C ATOM 415 CE3 TRP B 27 -0.271 11.274 3.293 1.00 0.00 C ATOM 416 CZ2 TRP B 27 0.850 11.457 0.708 1.00 0.00 C ATOM 417 CZ3 TRP B 27 -1.068 11.365 2.168 1.00 0.00 C ATOM 418 CH2 TRP B 27 -0.506 11.455 0.889 1.00 0.00 C ATOM 419 OXT TRP B 27 3.193 11.072 8.361 1.00 0.00 O ATOM 0 H TRP B 27 4.726 11.799 6.555 1.00 0.00 H new ATOM 0 HA TRP B 27 2.157 13.139 6.058 1.00 0.00 H new ATOM 0 HB2 TRP B 27 2.672 10.150 5.830 1.00 0.00 H new ATOM 0 HB3 TRP B 27 1.089 10.903 5.811 1.00 0.00 H new ATOM 0 HD1 TRP B 27 4.361 11.218 3.664 1.00 0.00 H new ATOM 0 HE1 TRP B 27 3.680 11.398 1.177 1.00 0.00 H new ATOM 0 HE3 TRP B 27 -0.713 11.203 4.276 1.00 0.00 H new ATOM 0 HZ2 TRP B 27 1.281 11.525 -0.280 1.00 0.00 H new ATOM 0 HZ3 TRP B 27 -2.142 11.367 2.277 1.00 0.00 H new ATOM 0 HH2 TRP B 27 -1.155 11.524 0.029 1.00 0.00 H new ATOM 445 N ASP A 5 -3.477 -2.761 -9.608 1.00 0.00 N ATOM 446 CA ASP A 5 -3.270 -3.896 -8.726 1.00 0.00 C ATOM 447 C ASP A 5 -2.648 -3.441 -7.407 1.00 0.00 C ATOM 448 O ASP A 5 -2.887 -4.028 -6.353 1.00 0.00 O ATOM 449 CB ASP A 5 -2.391 -4.948 -9.391 1.00 0.00 C ATOM 450 CG ASP A 5 -0.922 -4.562 -9.404 1.00 0.00 C ATOM 451 OD1 ASP A 5 -0.603 -3.476 -9.927 1.00 0.00 O ATOM 452 OD2 ASP A 5 -0.093 -5.336 -8.880 1.00 0.00 O ATOM 0 HA ASP A 5 -4.241 -4.345 -8.518 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -2.508 -5.897 -8.868 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -2.730 -5.104 -10.415 1.00 0.00 H new ATOM 457 N LEU A 6 -1.843 -2.395 -7.480 1.00 0.00 N ATOM 458 CA LEU A 6 -1.172 -1.858 -6.308 1.00 0.00 C ATOM 459 C LEU A 6 -2.144 -1.110 -5.391 1.00 0.00 C ATOM 460 O LEU A 6 -2.195 -1.372 -4.195 1.00 0.00 O ATOM 461 CB LEU A 6 -0.031 -0.935 -6.747 1.00 0.00 C ATOM 462 CG LEU A 6 0.750 -0.263 -5.616 1.00 0.00 C ATOM 463 CD1 LEU A 6 1.198 -1.287 -4.588 1.00 0.00 C ATOM 464 CD2 LEU A 6 1.950 0.480 -6.179 1.00 0.00 C ATOM 0 H LEU A 6 -1.637 -1.897 -8.346 1.00 0.00 H new ATOM 0 HA LEU A 6 -0.765 -2.692 -5.736 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.667 -1.513 -7.353 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -0.444 -0.158 -7.391 1.00 0.00 H new ATOM 0 HG LEU A 6 0.093 0.452 -5.121 1.00 0.00 H new ATOM 0 HD11 LEU A 6 1.751 -0.787 -3.793 1.00 0.00 H new ATOM 0 HD12 LEU A 6 0.325 -1.784 -4.165 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.840 -2.027 -5.067 1.00 0.00 H new ATOM 0 HD21 LEU A 6 2.499 0.955 -5.365 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.603 -0.223 -6.696 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.610 1.242 -6.880 1.00 0.00 H new ATOM 476 N GLN A 7 -2.897 -0.172 -5.947 1.00 0.00 N ATOM 477 CA GLN A 7 -3.841 0.613 -5.152 1.00 0.00 C ATOM 478 C GLN A 7 -5.223 -0.038 -5.093 1.00 0.00 C ATOM 479 O GLN A 7 -5.715 -0.402 -4.027 1.00 0.00 O ATOM 480 CB GLN A 7 -3.959 2.022 -5.739 1.00 0.00 C ATOM 481 CG GLN A 7 -4.905 2.934 -4.971 1.00 0.00 C ATOM 482 CD GLN A 7 -5.106 4.287 -5.636 1.00 0.00 C ATOM 483 OE1 GLN A 7 -4.610 4.441 -6.856 1.00 0.00 O flip ATOM 484 NE2 GLN A 7 -5.724 5.180 -5.065 1.00 0.00 N flip ATOM 0 H GLN A 7 -2.876 0.066 -6.939 1.00 0.00 H new ATOM 0 HA GLN A 7 -3.456 0.661 -4.133 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -2.970 2.479 -5.763 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -4.301 1.947 -6.771 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -5.871 2.440 -4.868 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -4.515 3.086 -3.964 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -6.092 5.026 -4.126 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -5.870 6.076 -5.529 1.00 0.00 H new ATOM 493 N THR A 8 -5.835 -0.151 -6.258 1.00 0.00 N ATOM 494 CA THR A 8 -7.169 -0.714 -6.418 1.00 0.00 C ATOM 495 C THR A 8 -7.304 -2.133 -5.851 1.00 0.00 C ATOM 496 O THR A 8 -8.166 -2.404 -5.013 1.00 0.00 O ATOM 497 CB THR A 8 -7.505 -0.737 -7.921 1.00 0.00 C ATOM 498 OG1 THR A 8 -7.420 0.592 -8.453 1.00 0.00 O ATOM 499 CG2 THR A 8 -8.876 -1.317 -8.199 1.00 0.00 C ATOM 0 H THR A 8 -5.414 0.150 -7.137 1.00 0.00 H new ATOM 0 HA THR A 8 -7.860 -0.087 -5.855 1.00 0.00 H new ATOM 0 HB THR A 8 -6.777 -1.385 -8.409 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.632 0.576 -9.410 1.00 0.00 H new ATOM 0 HG21 THR A 8 -9.063 -1.310 -9.273 1.00 0.00 H new ATOM 0 HG22 THR A 8 -8.919 -2.342 -7.830 1.00 0.00 H new ATOM 0 HG23 THR A 8 -9.634 -0.717 -7.695 1.00 0.00 H new ATOM 507 N LEU A 9 -6.472 -3.037 -6.342 1.00 0.00 N ATOM 508 CA LEU A 9 -6.515 -4.436 -5.936 1.00 0.00 C ATOM 509 C LEU A 9 -6.060 -4.651 -4.494 1.00 0.00 C ATOM 510 O LEU A 9 -6.291 -5.714 -3.930 1.00 0.00 O ATOM 511 CB LEU A 9 -5.664 -5.274 -6.892 1.00 0.00 C ATOM 512 CG LEU A 9 -5.814 -6.788 -6.765 1.00 0.00 C ATOM 513 CD1 LEU A 9 -7.226 -7.217 -7.131 1.00 0.00 C ATOM 514 CD2 LEU A 9 -4.794 -7.491 -7.646 1.00 0.00 C ATOM 0 H LEU A 9 -5.750 -2.825 -7.031 1.00 0.00 H new ATOM 0 HA LEU A 9 -7.556 -4.756 -5.984 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -5.912 -4.988 -7.914 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -4.616 -5.018 -6.735 1.00 0.00 H new ATOM 0 HG LEU A 9 -5.631 -7.071 -5.729 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -7.314 -8.299 -7.035 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -7.938 -6.734 -6.462 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -7.440 -6.926 -8.159 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -4.910 -8.570 -7.547 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -4.951 -7.203 -8.685 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -3.788 -7.205 -7.338 1.00 0.00 H new ATOM 526 N CYS A 10 -5.418 -3.660 -3.899 1.00 0.00 N ATOM 527 CA CYS A 10 -4.943 -3.796 -2.523 1.00 0.00 C ATOM 528 C CYS A 10 -6.104 -3.957 -1.545 1.00 0.00 C ATOM 529 O CYS A 10 -6.021 -4.720 -0.580 1.00 0.00 O ATOM 530 CB CYS A 10 -4.090 -2.601 -2.104 1.00 0.00 C ATOM 531 SG CYS A 10 -3.197 -2.875 -0.544 1.00 0.00 S ATOM 0 H CYS A 10 -5.213 -2.761 -4.336 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.328 -4.695 -2.493 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.371 -2.380 -2.893 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.729 -1.724 -2.001 1.00 0.00 H new ATOM 536 N CYS A 11 -7.183 -3.233 -1.789 1.00 0.00 N ATOM 537 CA CYS A 11 -8.345 -3.298 -0.919 1.00 0.00 C ATOM 538 C CYS A 11 -9.118 -4.598 -1.144 1.00 0.00 C ATOM 539 O CYS A 11 -9.728 -5.137 -0.221 1.00 0.00 O ATOM 540 CB CYS A 11 -9.250 -2.083 -1.146 1.00 0.00 C ATOM 541 SG CYS A 11 -10.567 -1.881 0.101 1.00 0.00 S ATOM 0 H CYS A 11 -7.279 -2.595 -2.579 1.00 0.00 H new ATOM 0 HA CYS A 11 -8.002 -3.284 0.115 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -8.634 -1.183 -1.156 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -9.709 -2.166 -2.131 1.00 0.00 H new ATOM 546 N THR A 12 -9.096 -5.093 -2.375 1.00 0.00 N ATOM 547 CA THR A 12 -9.803 -6.321 -2.719 1.00 0.00 C ATOM 548 C THR A 12 -8.990 -7.574 -2.374 1.00 0.00 C ATOM 549 O THR A 12 -9.452 -8.436 -1.628 1.00 0.00 O ATOM 550 CB THR A 12 -10.146 -6.339 -4.218 1.00 0.00 C ATOM 551 OG1 THR A 12 -10.674 -5.065 -4.607 1.00 0.00 O ATOM 552 CG2 THR A 12 -11.159 -7.431 -4.536 1.00 0.00 C ATOM 0 H THR A 12 -8.596 -4.663 -3.153 1.00 0.00 H new ATOM 0 HA THR A 12 -10.717 -6.336 -2.126 1.00 0.00 H new ATOM 0 HB THR A 12 -9.232 -6.546 -4.775 1.00 0.00 H new ATOM 0 HG1 THR A 12 -10.890 -5.078 -5.563 1.00 0.00 H new ATOM 0 HG21 THR A 12 -11.383 -7.420 -5.603 1.00 0.00 H new ATOM 0 HG22 THR A 12 -10.746 -8.402 -4.262 1.00 0.00 H new ATOM 0 HG23 THR A 12 -12.074 -7.254 -3.971 1.00 0.00 H new ATOM 560 N ASP A 13 -7.789 -7.668 -2.931 1.00 0.00 N ATOM 561 CA ASP A 13 -6.911 -8.814 -2.709 1.00 0.00 C ATOM 562 C ASP A 13 -5.796 -8.477 -1.721 1.00 0.00 C ATOM 563 O ASP A 13 -5.681 -9.101 -0.665 1.00 0.00 O ATOM 564 CB ASP A 13 -6.336 -9.284 -4.054 1.00 0.00 C ATOM 565 CG ASP A 13 -4.979 -9.955 -3.941 1.00 0.00 C ATOM 566 OD1 ASP A 13 -4.851 -10.962 -3.213 1.00 0.00 O ATOM 567 OD2 ASP A 13 -4.031 -9.472 -4.593 1.00 0.00 O ATOM 0 H ASP A 13 -7.396 -6.956 -3.547 1.00 0.00 H new ATOM 0 HA ASP A 13 -7.493 -9.623 -2.269 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -7.037 -9.980 -4.515 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -6.252 -8.427 -4.722 1.00 0.00 H new ATOM 572 N GLY A 14 -4.981 -7.488 -2.056 1.00 0.00 N ATOM 573 CA GLY A 14 -3.902 -7.104 -1.173 1.00 0.00 C ATOM 574 C GLY A 14 -2.664 -6.663 -1.922 1.00 0.00 C ATOM 575 O GLY A 14 -2.317 -7.230 -2.957 1.00 0.00 O ATOM 0 H GLY A 14 -5.047 -6.948 -2.919 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -4.238 -6.294 -0.526 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -3.650 -7.945 -0.526 1.00 0.00 H new ATOM 579 N CYS A 15 -1.991 -5.655 -1.402 1.00 0.00 N ATOM 580 CA CYS A 15 -0.783 -5.148 -2.026 1.00 0.00 C ATOM 581 C CYS A 15 0.401 -5.325 -1.095 1.00 0.00 C ATOM 582 O CYS A 15 0.270 -5.236 0.126 1.00 0.00 O ATOM 583 CB CYS A 15 -0.945 -3.679 -2.419 1.00 0.00 C ATOM 584 SG CYS A 15 -1.257 -2.546 -1.029 1.00 0.00 S ATOM 0 H CYS A 15 -2.261 -5.169 -0.547 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.601 -5.720 -2.936 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.043 -3.355 -2.938 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.768 -3.596 -3.129 1.00 0.00 H new ATOM 589 N SER A 16 1.552 -5.600 -1.676 1.00 0.00 N ATOM 590 CA SER A 16 2.762 -5.804 -0.914 1.00 0.00 C ATOM 591 C SER A 16 3.338 -4.462 -0.473 1.00 0.00 C ATOM 592 O SER A 16 3.292 -3.488 -1.225 1.00 0.00 O ATOM 593 CB SER A 16 3.762 -6.563 -1.777 1.00 0.00 C ATOM 594 OG SER A 16 3.106 -7.575 -2.525 1.00 0.00 O ATOM 0 H SER A 16 1.672 -5.687 -2.685 1.00 0.00 H new ATOM 0 HA SER A 16 2.544 -6.386 -0.018 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.266 -5.872 -2.453 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.531 -7.009 -1.146 1.00 0.00 H new ATOM 0 HG SER A 16 2.801 -8.283 -1.920 1.00 0.00 H new ATOM 600 N MET A 17 3.879 -4.413 0.742 1.00 0.00 N ATOM 601 CA MET A 17 4.465 -3.183 1.271 1.00 0.00 C ATOM 602 C MET A 17 5.594 -2.706 0.365 1.00 0.00 C ATOM 603 O MET A 17 5.734 -1.514 0.109 1.00 0.00 O ATOM 604 CB MET A 17 4.979 -3.392 2.699 1.00 0.00 C ATOM 605 CG MET A 17 3.892 -3.790 3.685 1.00 0.00 C ATOM 606 SD MET A 17 4.522 -4.049 5.356 1.00 0.00 S ATOM 607 CE MET A 17 5.695 -5.374 5.079 1.00 0.00 C ATOM 0 H MET A 17 3.924 -5.209 1.378 1.00 0.00 H new ATOM 0 HA MET A 17 3.689 -2.418 1.299 1.00 0.00 H new ATOM 0 HB2 MET A 17 5.749 -4.163 2.690 1.00 0.00 H new ATOM 0 HB3 MET A 17 5.452 -2.473 3.044 1.00 0.00 H new ATOM 0 HG2 MET A 17 3.126 -3.015 3.707 1.00 0.00 H new ATOM 0 HG3 MET A 17 3.410 -4.704 3.338 1.00 0.00 H new ATOM 0 HE1 MET A 17 5.927 -5.859 6.027 1.00 0.00 H new ATOM 0 HE2 MET A 17 5.264 -6.104 4.394 1.00 0.00 H new ATOM 0 HE3 MET A 17 6.609 -4.966 4.647 1.00 0.00 H new ATOM 617 N THR A 18 6.377 -3.653 -0.138 1.00 0.00 N ATOM 618 CA THR A 18 7.480 -3.346 -1.038 1.00 0.00 C ATOM 619 C THR A 18 6.970 -2.599 -2.275 1.00 0.00 C ATOM 620 O THR A 18 7.595 -1.641 -2.736 1.00 0.00 O ATOM 621 CB THR A 18 8.201 -4.637 -1.475 1.00 0.00 C ATOM 622 OG1 THR A 18 8.520 -5.428 -0.318 1.00 0.00 O ATOM 623 CG2 THR A 18 9.479 -4.321 -2.241 1.00 0.00 C ATOM 0 H THR A 18 6.266 -4.647 0.065 1.00 0.00 H new ATOM 0 HA THR A 18 8.185 -2.711 -0.502 1.00 0.00 H new ATOM 0 HB THR A 18 7.534 -5.193 -2.133 1.00 0.00 H new ATOM 0 HG1 THR A 18 8.977 -6.249 -0.598 1.00 0.00 H new ATOM 0 HG21 THR A 18 9.966 -5.251 -2.536 1.00 0.00 H new ATOM 0 HG22 THR A 18 9.236 -3.740 -3.131 1.00 0.00 H new ATOM 0 HG23 THR A 18 10.152 -3.745 -1.605 1.00 0.00 H new ATOM 631 N ASP A 19 5.825 -3.042 -2.786 1.00 0.00 N ATOM 632 CA ASP A 19 5.198 -2.432 -3.956 1.00 0.00 C ATOM 633 C ASP A 19 4.798 -0.988 -3.665 1.00 0.00 C ATOM 634 O ASP A 19 4.919 -0.109 -4.519 1.00 0.00 O ATOM 635 CB ASP A 19 3.939 -3.213 -4.369 1.00 0.00 C ATOM 636 CG ASP A 19 4.193 -4.651 -4.777 1.00 0.00 C ATOM 637 OD1 ASP A 19 5.302 -5.167 -4.545 1.00 0.00 O ATOM 638 OD2 ASP A 19 3.254 -5.283 -5.311 1.00 0.00 O ATOM 0 H ASP A 19 5.306 -3.832 -2.402 1.00 0.00 H new ATOM 0 HA ASP A 19 5.927 -2.455 -4.766 1.00 0.00 H new ATOM 0 HB2 ASP A 19 3.233 -3.204 -3.538 1.00 0.00 H new ATOM 0 HB3 ASP A 19 3.461 -2.693 -5.199 1.00 0.00 H new ATOM 643 N LEU A 20 4.301 -0.768 -2.451 1.00 0.00 N ATOM 644 CA LEU A 20 3.842 0.547 -2.000 1.00 0.00 C ATOM 645 C LEU A 20 4.912 1.625 -2.153 1.00 0.00 C ATOM 646 O LEU A 20 4.591 2.795 -2.372 1.00 0.00 O ATOM 647 CB LEU A 20 3.398 0.469 -0.542 1.00 0.00 C ATOM 648 CG LEU A 20 2.250 -0.500 -0.266 1.00 0.00 C ATOM 649 CD1 LEU A 20 1.912 -0.521 1.215 1.00 0.00 C ATOM 650 CD2 LEU A 20 1.030 -0.124 -1.090 1.00 0.00 C ATOM 0 H LEU A 20 4.204 -1.500 -1.747 1.00 0.00 H new ATOM 0 HA LEU A 20 3.002 0.829 -2.635 1.00 0.00 H new ATOM 0 HB2 LEU A 20 4.254 0.177 0.067 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.099 1.465 -0.216 1.00 0.00 H new ATOM 0 HG LEU A 20 2.566 -1.502 -0.557 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.092 -1.217 1.391 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.786 -0.839 1.783 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.615 0.478 1.535 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.221 -0.824 -0.882 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.712 0.886 -0.830 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.281 -0.164 -2.150 1.00 0.00 H new ATOM 662 N SER A 21 6.171 1.230 -2.024 1.00 0.00 N ATOM 663 CA SER A 21 7.295 2.155 -2.133 1.00 0.00 C ATOM 664 C SER A 21 7.231 2.981 -3.421 1.00 0.00 C ATOM 665 O SER A 21 7.648 4.138 -3.444 1.00 0.00 O ATOM 666 CB SER A 21 8.609 1.373 -2.088 1.00 0.00 C ATOM 667 OG SER A 21 8.569 0.383 -1.076 1.00 0.00 O ATOM 0 H SER A 21 6.443 0.264 -1.842 1.00 0.00 H new ATOM 0 HA SER A 21 7.241 2.846 -1.292 1.00 0.00 H new ATOM 0 HB2 SER A 21 8.792 0.904 -3.055 1.00 0.00 H new ATOM 0 HB3 SER A 21 9.438 2.056 -1.903 1.00 0.00 H new ATOM 0 HG SER A 21 8.252 -0.462 -1.458 1.00 0.00 H new ATOM 673 N ALA A 22 6.708 2.375 -4.485 1.00 0.00 N ATOM 674 CA ALA A 22 6.591 3.044 -5.777 1.00 0.00 C ATOM 675 C ALA A 22 5.640 4.240 -5.723 1.00 0.00 C ATOM 676 O ALA A 22 5.873 5.253 -6.380 1.00 0.00 O ATOM 677 CB ALA A 22 6.131 2.055 -6.839 1.00 0.00 C ATOM 0 H ALA A 22 6.357 1.417 -4.476 1.00 0.00 H new ATOM 0 HA ALA A 22 7.578 3.425 -6.038 1.00 0.00 H new ATOM 0 HB1 ALA A 22 6.047 2.565 -7.799 1.00 0.00 H new ATOM 0 HB2 ALA A 22 6.856 1.245 -6.920 1.00 0.00 H new ATOM 0 HB3 ALA A 22 5.160 1.646 -6.559 1.00 0.00 H new ATOM 683 N LEU A 23 4.567 4.115 -4.949 1.00 0.00 N ATOM 684 CA LEU A 23 3.582 5.187 -4.824 1.00 0.00 C ATOM 685 C LEU A 23 4.152 6.388 -4.077 1.00 0.00 C ATOM 686 O LEU A 23 3.893 7.533 -4.438 1.00 0.00 O ATOM 687 CB LEU A 23 2.320 4.684 -4.114 1.00 0.00 C ATOM 688 CG LEU A 23 1.495 3.660 -4.895 1.00 0.00 C ATOM 689 CD1 LEU A 23 0.292 3.210 -4.082 1.00 0.00 C ATOM 690 CD2 LEU A 23 1.046 4.240 -6.229 1.00 0.00 C ATOM 0 H LEU A 23 4.356 3.283 -4.398 1.00 0.00 H new ATOM 0 HA LEU A 23 3.321 5.506 -5.833 1.00 0.00 H new ATOM 0 HB2 LEU A 23 2.611 4.241 -3.161 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.685 5.540 -3.887 1.00 0.00 H new ATOM 0 HG LEU A 23 2.124 2.792 -5.090 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -0.282 2.482 -4.655 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.631 2.754 -3.152 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.337 4.071 -3.856 1.00 0.00 H new ATOM 0 HD21 LEU A 23 0.460 3.497 -6.770 1.00 0.00 H new ATOM 0 HD22 LEU A 23 0.435 5.126 -6.054 1.00 0.00 H new ATOM 0 HD23 LEU A 23 1.920 4.513 -6.820 1.00 0.00 H new ATOM 702 N CYS A 24 4.922 6.122 -3.034 1.00 0.00 N ATOM 703 CA CYS A 24 5.522 7.191 -2.241 1.00 0.00 C ATOM 704 C CYS A 24 6.795 7.707 -2.912 1.00 0.00 C ATOM 705 O CYS A 24 7.304 8.774 -2.567 1.00 0.00 O ATOM 706 CB CYS A 24 5.824 6.693 -0.823 1.00 0.00 C ATOM 707 SG CYS A 24 6.363 7.993 0.340 1.00 0.00 S ATOM 0 H CYS A 24 5.148 5.180 -2.715 1.00 0.00 H new ATOM 0 HA CYS A 24 4.813 8.016 -2.176 1.00 0.00 H new ATOM 0 HB2 CYS A 24 4.931 6.213 -0.423 1.00 0.00 H new ATOM 0 HB3 CYS A 24 6.599 5.929 -0.878 1.00 0.00 H new