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 18 THR OG1 : rot 152:sc= 1.22 USER MOD Set 1.2: B 5 TYR OH : rot 180:sc= 1 USER MOD Single : A 7 GLN :FLIP amide:sc= 0 F(o=-1.2!,f=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 91:sc= 1.28 USER MOD Single : A 16 SER OG : rot 180:sc= -2.28! USER MOD Single : A 17 MET CE :methyl 153:sc= -0.222 (180deg=-0.966) USER MOD Single : A 21 SER OG : rot 94:sc= 1.06 USER MOD Single : B 21 THR OG1 : rot 75:sc= 0.724 USER MOD Single : B 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 61 N TYR B 5 2.221 -13.233 -1.757 1.00 0.00 N ATOM 62 CA TYR B 5 2.093 -12.533 -0.492 1.00 0.00 C ATOM 63 C TYR B 5 1.536 -11.139 -0.749 1.00 0.00 C ATOM 64 O TYR B 5 1.901 -10.494 -1.735 1.00 0.00 O ATOM 65 CB TYR B 5 3.449 -12.458 0.235 1.00 0.00 C ATOM 66 CG TYR B 5 4.381 -11.365 -0.258 1.00 0.00 C ATOM 67 CD1 TYR B 5 4.342 -10.089 0.299 1.00 0.00 C ATOM 68 CD2 TYR B 5 5.290 -11.604 -1.283 1.00 0.00 C ATOM 69 CE1 TYR B 5 5.181 -9.088 -0.150 1.00 0.00 C ATOM 70 CE2 TYR B 5 6.134 -10.606 -1.734 1.00 0.00 C ATOM 71 CZ TYR B 5 6.074 -9.349 -1.166 1.00 0.00 C ATOM 72 OH TYR B 5 6.909 -8.351 -1.614 1.00 0.00 O ATOM 0 HA TYR B 5 1.407 -13.081 0.154 1.00 0.00 H new ATOM 0 HB2 TYR B 5 3.266 -12.306 1.299 1.00 0.00 H new ATOM 0 HB3 TYR B 5 3.953 -13.419 0.132 1.00 0.00 H new ATOM 0 HD1 TYR B 5 3.644 -9.879 1.096 1.00 0.00 H new ATOM 0 HD2 TYR B 5 5.337 -12.584 -1.734 1.00 0.00 H new ATOM 0 HE1 TYR B 5 5.137 -8.104 0.294 1.00 0.00 H new ATOM 0 HE2 TYR B 5 6.838 -10.809 -2.528 1.00 0.00 H new ATOM 0 HH TYR B 5 7.478 -8.698 -2.333 1.00 0.00 H new ATOM 82 N GLY B 6 0.651 -10.686 0.120 1.00 0.00 N ATOM 83 CA GLY B 6 0.066 -9.376 -0.048 1.00 0.00 C ATOM 84 C GLY B 6 -0.830 -8.993 1.104 1.00 0.00 C ATOM 85 O GLY B 6 -1.761 -9.720 1.448 1.00 0.00 O ATOM 0 H GLY B 6 0.327 -11.201 0.939 1.00 0.00 H new ATOM 0 HA2 GLY B 6 0.861 -8.637 -0.148 1.00 0.00 H new ATOM 0 HA3 GLY B 6 -0.508 -9.354 -0.974 1.00 0.00 H new ATOM 89 N VAL B 7 -0.551 -7.845 1.696 1.00 0.00 N ATOM 90 CA VAL B 7 -1.342 -7.354 2.809 1.00 0.00 C ATOM 91 C VAL B 7 -2.521 -6.543 2.292 1.00 0.00 C ATOM 92 O VAL B 7 -2.387 -5.764 1.344 1.00 0.00 O ATOM 93 CB VAL B 7 -0.499 -6.508 3.790 1.00 0.00 C ATOM 94 CG1 VAL B 7 0.132 -5.313 3.089 1.00 0.00 C ATOM 95 CG2 VAL B 7 -1.333 -6.057 4.980 1.00 0.00 C ATOM 0 H VAL B 7 0.219 -7.235 1.423 1.00 0.00 H new ATOM 0 HA VAL B 7 -1.710 -8.220 3.360 1.00 0.00 H new ATOM 0 HB VAL B 7 0.307 -7.141 4.161 1.00 0.00 H new ATOM 0 HG11 VAL B 7 0.718 -4.738 3.806 1.00 0.00 H new ATOM 0 HG12 VAL B 7 0.782 -5.663 2.287 1.00 0.00 H new ATOM 0 HG13 VAL B 7 -0.652 -4.681 2.671 1.00 0.00 H new ATOM 0 HG21 VAL B 7 -0.715 -5.464 5.654 1.00 0.00 H new ATOM 0 HG22 VAL B 7 -2.170 -5.453 4.630 1.00 0.00 H new ATOM 0 HG23 VAL B 7 -1.712 -6.930 5.510 1.00 0.00 H new ATOM 105 N ARG B 8 -3.669 -6.735 2.916 1.00 0.00 N ATOM 106 CA ARG B 8 -4.873 -6.021 2.528 1.00 0.00 C ATOM 107 C ARG B 8 -4.973 -4.712 3.290 1.00 0.00 C ATOM 108 O ARG B 8 -4.983 -4.694 4.520 1.00 0.00 O ATOM 109 CB ARG B 8 -6.111 -6.886 2.761 1.00 0.00 C ATOM 110 CG ARG B 8 -6.197 -8.060 1.803 1.00 0.00 C ATOM 111 CD ARG B 8 -7.469 -8.868 1.999 1.00 0.00 C ATOM 112 NE ARG B 8 -7.665 -9.834 0.916 1.00 0.00 N ATOM 113 CZ ARG B 8 -6.919 -10.925 0.730 1.00 0.00 C ATOM 114 NH1 ARG B 8 -5.993 -11.272 1.622 1.00 0.00 N ATOM 115 NH2 ARG B 8 -7.110 -11.674 -0.350 1.00 0.00 N ATOM 0 H ARG B 8 -3.794 -7.381 3.696 1.00 0.00 H new ATOM 0 HA ARG B 8 -4.819 -5.795 1.463 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -6.101 -7.259 3.785 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -7.004 -6.270 2.655 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -6.156 -7.694 0.777 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -5.332 -8.707 1.945 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -7.424 -9.394 2.953 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -8.325 -8.195 2.046 1.00 0.00 H new ATOM 0 HE ARG B 8 -8.425 -9.661 0.258 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -5.849 -10.702 2.456 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -5.428 -12.108 1.471 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -7.823 -11.414 -1.031 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -6.543 -12.509 -0.498 1.00 0.00 H new ATOM 129 N LEU B 9 -5.022 -3.621 2.545 1.00 0.00 N ATOM 130 CA LEU B 9 -5.095 -2.288 3.119 1.00 0.00 C ATOM 131 C LEU B 9 -6.195 -1.497 2.433 1.00 0.00 C ATOM 132 O LEU B 9 -6.393 -1.630 1.225 1.00 0.00 O ATOM 133 CB LEU B 9 -3.754 -1.581 2.937 1.00 0.00 C ATOM 134 CG LEU B 9 -2.537 -2.362 3.427 1.00 0.00 C ATOM 135 CD1 LEU B 9 -1.258 -1.722 2.925 1.00 0.00 C ATOM 136 CD2 LEU B 9 -2.534 -2.443 4.943 1.00 0.00 C ATOM 0 H LEU B 9 -5.012 -3.634 1.525 1.00 0.00 H new ATOM 0 HA LEU B 9 -5.320 -2.361 4.183 1.00 0.00 H new ATOM 0 HB2 LEU B 9 -3.620 -1.357 1.879 1.00 0.00 H new ATOM 0 HB3 LEU B 9 -3.790 -0.627 3.463 1.00 0.00 H new ATOM 0 HG LEU B 9 -2.593 -3.375 3.028 1.00 0.00 H new ATOM 0 HD11 LEU B 9 -0.401 -2.292 3.284 1.00 0.00 H new ATOM 0 HD12 LEU B 9 -1.258 -1.715 1.835 1.00 0.00 H new ATOM 0 HD13 LEU B 9 -1.194 -0.699 3.295 1.00 0.00 H new ATOM 0 HD21 LEU B 9 -1.660 -3.003 5.276 1.00 0.00 H new ATOM 0 HD22 LEU B 9 -2.501 -1.437 5.361 1.00 0.00 H new ATOM 0 HD23 LEU B 9 -3.439 -2.947 5.282 1.00 0.00 H new ATOM 148 N CYS B 10 -6.919 -0.694 3.198 1.00 0.00 N ATOM 149 CA CYS B 10 -8.013 0.090 2.647 1.00 0.00 C ATOM 150 C CYS B 10 -8.002 1.523 3.176 1.00 0.00 C ATOM 151 O CYS B 10 -7.359 1.820 4.179 1.00 0.00 O ATOM 152 CB CYS B 10 -9.350 -0.573 2.989 1.00 0.00 C ATOM 153 SG CYS B 10 -9.517 -2.280 2.372 1.00 0.00 S ATOM 0 H CYS B 10 -6.769 -0.569 4.199 1.00 0.00 H new ATOM 0 HA CYS B 10 -7.883 0.129 1.565 1.00 0.00 H new ATOM 0 HB2 CYS B 10 -9.475 -0.576 4.072 1.00 0.00 H new ATOM 0 HB3 CYS B 10 -10.158 0.031 2.577 1.00 0.00 H new ATOM 158 N GLY B 11 -8.741 2.391 2.483 1.00 0.00 N ATOM 159 CA GLY B 11 -8.881 3.793 2.858 1.00 0.00 C ATOM 160 C GLY B 11 -7.636 4.465 3.422 1.00 0.00 C ATOM 161 O GLY B 11 -6.591 4.553 2.764 1.00 0.00 O ATOM 0 H GLY B 11 -9.260 2.137 1.643 1.00 0.00 H new ATOM 0 HA2 GLY B 11 -9.204 4.352 1.980 1.00 0.00 H new ATOM 0 HA3 GLY B 11 -9.678 3.872 3.597 1.00 0.00 H new ATOM 165 N ARG B 12 -7.777 4.967 4.645 1.00 0.00 N ATOM 166 CA ARG B 12 -6.704 5.670 5.334 1.00 0.00 C ATOM 167 C ARG B 12 -5.601 4.719 5.767 1.00 0.00 C ATOM 168 O ARG B 12 -4.428 5.093 5.790 1.00 0.00 O ATOM 169 CB ARG B 12 -7.256 6.419 6.549 1.00 0.00 C ATOM 170 CG ARG B 12 -8.264 7.510 6.204 1.00 0.00 C ATOM 171 CD ARG B 12 -7.628 8.656 5.422 1.00 0.00 C ATOM 172 NE ARG B 12 -7.358 8.311 4.020 1.00 0.00 N ATOM 173 CZ ARG B 12 -8.299 8.185 3.077 1.00 0.00 C ATOM 174 NH1 ARG B 12 -9.575 8.427 3.364 1.00 0.00 N ATOM 175 NH2 ARG B 12 -7.955 7.829 1.842 1.00 0.00 N ATOM 0 H ARG B 12 -8.639 4.897 5.185 1.00 0.00 H new ATOM 0 HA ARG B 12 -6.274 6.386 4.634 1.00 0.00 H new ATOM 0 HB2 ARG B 12 -7.729 5.702 7.220 1.00 0.00 H new ATOM 0 HB3 ARG B 12 -6.425 6.866 7.095 1.00 0.00 H new ATOM 0 HG2 ARG B 12 -9.076 7.080 5.618 1.00 0.00 H new ATOM 0 HG3 ARG B 12 -8.704 7.899 7.122 1.00 0.00 H new ATOM 0 HD2 ARG B 12 -8.288 9.523 5.457 1.00 0.00 H new ATOM 0 HD3 ARG B 12 -6.695 8.946 5.906 1.00 0.00 H new ATOM 0 HE ARG B 12 -6.387 8.157 3.747 1.00 0.00 H new ATOM 0 HH11 ARG B 12 -9.841 8.710 4.307 1.00 0.00 H new ATOM 0 HH12 ARG B 12 -10.288 8.329 2.641 1.00 0.00 H new ATOM 0 HH21 ARG B 12 -6.976 7.653 1.616 1.00 0.00 H new ATOM 0 HH22 ARG B 12 -8.670 7.732 1.121 1.00 0.00 H new ATOM 189 N GLU B 13 -5.978 3.500 6.102 1.00 0.00 N ATOM 190 CA GLU B 13 -5.020 2.496 6.532 1.00 0.00 C ATOM 191 C GLU B 13 -4.051 2.212 5.394 1.00 0.00 C ATOM 192 O GLU B 13 -2.840 2.120 5.594 1.00 0.00 O ATOM 193 CB GLU B 13 -5.737 1.209 6.942 1.00 0.00 C ATOM 194 CG GLU B 13 -6.970 1.437 7.812 1.00 0.00 C ATOM 195 CD GLU B 13 -8.207 1.776 6.998 1.00 0.00 C ATOM 196 OE1 GLU B 13 -8.811 0.851 6.420 1.00 0.00 O ATOM 197 OE2 GLU B 13 -8.544 2.980 6.896 1.00 0.00 O ATOM 0 H GLU B 13 -6.946 3.179 6.085 1.00 0.00 H new ATOM 0 HA GLU B 13 -4.473 2.872 7.396 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -6.034 0.668 6.043 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -5.037 0.571 7.481 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -7.163 0.542 8.403 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -6.769 2.246 8.515 1.00 0.00 H new ATOM 204 N PHE B 14 -4.609 2.096 4.197 1.00 0.00 N ATOM 205 CA PHE B 14 -3.833 1.842 2.994 1.00 0.00 C ATOM 206 C PHE B 14 -2.808 2.943 2.766 1.00 0.00 C ATOM 207 O PHE B 14 -1.614 2.671 2.638 1.00 0.00 O ATOM 208 CB PHE B 14 -4.760 1.747 1.779 1.00 0.00 C ATOM 209 CG PHE B 14 -4.035 1.755 0.463 1.00 0.00 C ATOM 210 CD1 PHE B 14 -3.168 0.731 0.122 1.00 0.00 C ATOM 211 CD2 PHE B 14 -4.211 2.801 -0.428 1.00 0.00 C ATOM 212 CE1 PHE B 14 -2.494 0.749 -1.083 1.00 0.00 C ATOM 213 CE2 PHE B 14 -3.540 2.823 -1.633 1.00 0.00 C ATOM 214 CZ PHE B 14 -2.678 1.794 -1.961 1.00 0.00 C ATOM 0 H PHE B 14 -5.613 2.176 4.034 1.00 0.00 H new ATOM 0 HA PHE B 14 -3.307 0.896 3.125 1.00 0.00 H new ATOM 0 HB2 PHE B 14 -5.349 0.833 1.853 1.00 0.00 H new ATOM 0 HB3 PHE B 14 -5.461 2.581 1.802 1.00 0.00 H new ATOM 0 HD1 PHE B 14 -3.017 -0.091 0.806 1.00 0.00 H new ATOM 0 HD2 PHE B 14 -4.882 3.609 -0.176 1.00 0.00 H new ATOM 0 HE1 PHE B 14 -1.822 -0.057 -1.337 1.00 0.00 H new ATOM 0 HE2 PHE B 14 -3.688 3.644 -2.319 1.00 0.00 H new ATOM 0 HZ PHE B 14 -2.150 1.809 -2.903 1.00 0.00 H new ATOM 224 N ILE B 15 -3.277 4.182 2.700 1.00 0.00 N ATOM 225 CA ILE B 15 -2.382 5.306 2.463 1.00 0.00 C ATOM 226 C ILE B 15 -1.352 5.448 3.584 1.00 0.00 C ATOM 227 O ILE B 15 -0.190 5.724 3.318 1.00 0.00 O ATOM 228 CB ILE B 15 -3.149 6.641 2.251 1.00 0.00 C ATOM 229 CG1 ILE B 15 -2.185 7.757 1.834 1.00 0.00 C ATOM 230 CG2 ILE B 15 -3.922 7.050 3.494 1.00 0.00 C ATOM 231 CD1 ILE B 15 -1.507 7.509 0.503 1.00 0.00 C ATOM 0 H ILE B 15 -4.260 4.432 2.806 1.00 0.00 H new ATOM 0 HA ILE B 15 -1.852 5.086 1.536 1.00 0.00 H new ATOM 0 HB ILE B 15 -3.870 6.479 1.450 1.00 0.00 H new ATOM 0 HG12 ILE B 15 -2.733 8.698 1.783 1.00 0.00 H new ATOM 0 HG13 ILE B 15 -1.423 7.873 2.604 1.00 0.00 H new ATOM 0 HG21 ILE B 15 -4.444 7.988 3.305 1.00 0.00 H new ATOM 0 HG22 ILE B 15 -4.647 6.275 3.743 1.00 0.00 H new ATOM 0 HG23 ILE B 15 -3.230 7.181 4.326 1.00 0.00 H new ATOM 0 HD11 ILE B 15 -0.840 8.340 0.274 1.00 0.00 H new ATOM 0 HD12 ILE B 15 -0.931 6.585 0.555 1.00 0.00 H new ATOM 0 HD13 ILE B 15 -2.261 7.423 -0.279 1.00 0.00 H new ATOM 243 N ARG B 16 -1.759 5.236 4.831 1.00 0.00 N ATOM 244 CA ARG B 16 -0.819 5.342 5.944 1.00 0.00 C ATOM 245 C ARG B 16 0.246 4.259 5.862 1.00 0.00 C ATOM 246 O ARG B 16 1.407 4.513 6.164 1.00 0.00 O ATOM 247 CB ARG B 16 -1.541 5.277 7.291 1.00 0.00 C ATOM 248 CG ARG B 16 -2.150 6.602 7.735 1.00 0.00 C ATOM 249 CD ARG B 16 -1.082 7.658 8.001 1.00 0.00 C ATOM 250 NE ARG B 16 -0.750 8.440 6.806 1.00 0.00 N ATOM 251 CZ ARG B 16 0.240 9.341 6.752 1.00 0.00 C ATOM 252 NH1 ARG B 16 1.052 9.521 7.787 1.00 0.00 N ATOM 253 NH2 ARG B 16 0.432 10.061 5.658 1.00 0.00 N ATOM 0 H ARG B 16 -2.714 4.994 5.095 1.00 0.00 H new ATOM 0 HA ARG B 16 -0.331 6.314 5.868 1.00 0.00 H new ATOM 0 HB2 ARG B 16 -2.331 4.528 7.232 1.00 0.00 H new ATOM 0 HB3 ARG B 16 -0.838 4.939 8.052 1.00 0.00 H new ATOM 0 HG2 ARG B 16 -2.834 6.963 6.967 1.00 0.00 H new ATOM 0 HG3 ARG B 16 -2.739 6.446 8.639 1.00 0.00 H new ATOM 0 HD2 ARG B 16 -1.429 8.330 8.785 1.00 0.00 H new ATOM 0 HD3 ARG B 16 -0.181 7.172 8.374 1.00 0.00 H new ATOM 0 HE ARG B 16 -1.307 8.289 5.965 1.00 0.00 H new ATOM 0 HH11 ARG B 16 0.926 8.970 8.636 1.00 0.00 H new ATOM 0 HH12 ARG B 16 1.802 10.210 7.733 1.00 0.00 H new ATOM 0 HH21 ARG B 16 -0.176 9.932 4.849 1.00 0.00 H new ATOM 0 HH22 ARG B 16 1.188 10.745 5.624 1.00 0.00 H new ATOM 267 N ALA B 17 -0.143 3.062 5.442 1.00 0.00 N ATOM 268 CA ALA B 17 0.798 1.954 5.311 1.00 0.00 C ATOM 269 C ALA B 17 1.863 2.279 4.268 1.00 0.00 C ATOM 270 O ALA B 17 3.027 1.903 4.418 1.00 0.00 O ATOM 271 CB ALA B 17 0.070 0.672 4.957 1.00 0.00 C ATOM 0 H ALA B 17 -1.103 2.832 5.186 1.00 0.00 H new ATOM 0 HA ALA B 17 1.293 1.807 6.271 1.00 0.00 H new ATOM 0 HB1 ALA B 17 0.790 -0.141 4.864 1.00 0.00 H new ATOM 0 HB2 ALA B 17 -0.648 0.433 5.741 1.00 0.00 H new ATOM 0 HB3 ALA B 17 -0.455 0.801 4.011 1.00 0.00 H new ATOM 277 N VAL B 18 1.463 3.010 3.229 1.00 0.00 N ATOM 278 CA VAL B 18 2.385 3.426 2.181 1.00 0.00 C ATOM 279 C VAL B 18 3.426 4.347 2.789 1.00 0.00 C ATOM 280 O VAL B 18 4.625 4.225 2.535 1.00 0.00 O ATOM 281 CB VAL B 18 1.649 4.172 1.042 1.00 0.00 C ATOM 282 CG1 VAL B 18 2.627 4.662 -0.014 1.00 0.00 C ATOM 283 CG2 VAL B 18 0.586 3.284 0.413 1.00 0.00 C ATOM 0 H VAL B 18 0.503 3.326 3.093 1.00 0.00 H new ATOM 0 HA VAL B 18 2.852 2.538 1.756 1.00 0.00 H new ATOM 0 HB VAL B 18 1.158 5.042 1.477 1.00 0.00 H new ATOM 0 HG11 VAL B 18 2.082 5.182 -0.802 1.00 0.00 H new ATOM 0 HG12 VAL B 18 3.344 5.344 0.443 1.00 0.00 H new ATOM 0 HG13 VAL B 18 3.158 3.811 -0.441 1.00 0.00 H new ATOM 0 HG21 VAL B 18 0.082 3.829 -0.385 1.00 0.00 H new ATOM 0 HG22 VAL B 18 1.055 2.390 0.001 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -0.142 2.995 1.171 1.00 0.00 H new ATOM 293 N ILE B 19 2.941 5.245 3.629 1.00 0.00 N ATOM 294 CA ILE B 19 3.791 6.190 4.331 1.00 0.00 C ATOM 295 C ILE B 19 4.678 5.445 5.326 1.00 0.00 C ATOM 296 O ILE B 19 5.876 5.709 5.423 1.00 0.00 O ATOM 297 CB ILE B 19 2.950 7.266 5.061 1.00 0.00 C ATOM 298 CG1 ILE B 19 2.529 8.381 4.099 1.00 0.00 C ATOM 299 CG2 ILE B 19 3.723 7.861 6.221 1.00 0.00 C ATOM 300 CD1 ILE B 19 1.640 7.940 2.962 1.00 0.00 C ATOM 0 H ILE B 19 1.948 5.339 3.843 1.00 0.00 H new ATOM 0 HA ILE B 19 4.418 6.698 3.599 1.00 0.00 H new ATOM 0 HB ILE B 19 2.055 6.776 5.445 1.00 0.00 H new ATOM 0 HG12 ILE B 19 2.011 9.154 4.667 1.00 0.00 H new ATOM 0 HG13 ILE B 19 3.426 8.839 3.682 1.00 0.00 H new ATOM 0 HG21 ILE B 19 3.111 8.614 6.718 1.00 0.00 H new ATOM 0 HG22 ILE B 19 3.977 7.074 6.931 1.00 0.00 H new ATOM 0 HG23 ILE B 19 4.637 8.324 5.850 1.00 0.00 H new ATOM 0 HD11 ILE B 19 1.396 8.799 2.337 1.00 0.00 H new ATOM 0 HD12 ILE B 19 2.159 7.191 2.364 1.00 0.00 H new ATOM 0 HD13 ILE B 19 0.722 7.511 3.363 1.00 0.00 H new ATOM 312 N PHE B 20 4.073 4.498 6.037 1.00 0.00 N ATOM 313 CA PHE B 20 4.777 3.675 7.016 1.00 0.00 C ATOM 314 C PHE B 20 5.963 2.978 6.372 1.00 0.00 C ATOM 315 O PHE B 20 7.074 3.004 6.893 1.00 0.00 O ATOM 316 CB PHE B 20 3.827 2.622 7.591 1.00 0.00 C ATOM 317 CG PHE B 20 3.168 3.019 8.877 1.00 0.00 C ATOM 318 CD1 PHE B 20 2.694 4.305 9.070 1.00 0.00 C ATOM 319 CD2 PHE B 20 3.024 2.094 9.894 1.00 0.00 C ATOM 320 CE1 PHE B 20 2.085 4.659 10.258 1.00 0.00 C ATOM 321 CE2 PHE B 20 2.419 2.440 11.082 1.00 0.00 C ATOM 322 CZ PHE B 20 1.948 3.727 11.266 1.00 0.00 C ATOM 0 H PHE B 20 3.080 4.279 5.951 1.00 0.00 H new ATOM 0 HA PHE B 20 5.135 4.324 7.815 1.00 0.00 H new ATOM 0 HB2 PHE B 20 3.055 2.405 6.853 1.00 0.00 H new ATOM 0 HB3 PHE B 20 4.383 1.698 7.752 1.00 0.00 H new ATOM 0 HD1 PHE B 20 2.801 5.038 8.284 1.00 0.00 H new ATOM 0 HD2 PHE B 20 3.390 1.088 9.755 1.00 0.00 H new ATOM 0 HE1 PHE B 20 1.716 5.664 10.398 1.00 0.00 H new ATOM 0 HE2 PHE B 20 2.313 1.707 11.868 1.00 0.00 H new ATOM 0 HZ PHE B 20 1.474 4.002 12.197 1.00 0.00 H new ATOM 332 N THR B 21 5.704 2.363 5.229 1.00 0.00 N ATOM 333 CA THR B 21 6.728 1.654 4.485 1.00 0.00 C ATOM 334 C THR B 21 7.780 2.630 3.958 1.00 0.00 C ATOM 335 O THR B 21 8.971 2.324 3.916 1.00 0.00 O ATOM 336 CB THR B 21 6.100 0.878 3.312 1.00 0.00 C ATOM 337 OG1 THR B 21 5.027 0.055 3.794 1.00 0.00 O ATOM 338 CG2 THR B 21 7.141 0.012 2.619 1.00 0.00 C ATOM 0 H THR B 21 4.782 2.342 4.794 1.00 0.00 H new ATOM 0 HA THR B 21 7.211 0.946 5.159 1.00 0.00 H new ATOM 0 HB THR B 21 5.712 1.597 2.590 1.00 0.00 H new ATOM 0 HG1 THR B 21 4.251 0.617 3.999 1.00 0.00 H new ATOM 0 HG21 THR B 21 6.675 -0.527 1.794 1.00 0.00 H new ATOM 0 HG22 THR B 21 7.942 0.643 2.234 1.00 0.00 H new ATOM 0 HG23 THR B 21 7.553 -0.702 3.332 1.00 0.00 H new ATOM 346 N CYS B 22 7.318 3.806 3.558 1.00 0.00 N ATOM 347 CA CYS B 22 8.188 4.845 3.028 1.00 0.00 C ATOM 348 C CYS B 22 9.127 5.382 4.108 1.00 0.00 C ATOM 349 O CYS B 22 10.296 5.656 3.847 1.00 0.00 O ATOM 350 CB CYS B 22 7.337 5.979 2.457 1.00 0.00 C ATOM 351 SG CYS B 22 8.247 7.164 1.416 1.00 0.00 S ATOM 0 H CYS B 22 6.332 4.066 3.592 1.00 0.00 H new ATOM 0 HA CYS B 22 8.801 4.415 2.236 1.00 0.00 H new ATOM 0 HB2 CYS B 22 6.527 5.547 1.869 1.00 0.00 H new ATOM 0 HB3 CYS B 22 6.877 6.521 3.283 1.00 0.00 H new ATOM 356 N GLY B 23 8.607 5.538 5.321 1.00 0.00 N ATOM 357 CA GLY B 23 9.418 6.043 6.411 1.00 0.00 C ATOM 358 C GLY B 23 8.754 7.190 7.148 1.00 0.00 C ATOM 359 O GLY B 23 9.076 7.462 8.301 1.00 0.00 O ATOM 0 H GLY B 23 7.641 5.324 5.567 1.00 0.00 H new ATOM 0 HA2 GLY B 23 9.621 5.234 7.113 1.00 0.00 H new ATOM 0 HA3 GLY B 23 10.380 6.375 6.020 1.00 0.00 H new ATOM 363 N GLY B 24 7.833 7.868 6.470 1.00 0.00 N ATOM 364 CA GLY B 24 7.138 8.995 7.074 1.00 0.00 C ATOM 365 C GLY B 24 8.063 10.176 7.290 1.00 0.00 C ATOM 366 O GLY B 24 7.923 10.930 8.250 1.00 0.00 O ATOM 0 H GLY B 24 7.554 7.658 5.512 1.00 0.00 H new ATOM 0 HA2 GLY B 24 6.308 9.295 6.434 1.00 0.00 H new ATOM 0 HA3 GLY B 24 6.710 8.689 8.029 1.00 0.00 H new ATOM 370 N SER B 25 9.023 10.323 6.392 1.00 0.00 N ATOM 371 CA SER B 25 10.003 11.397 6.465 1.00 0.00 C ATOM 372 C SER B 25 9.622 12.555 5.552 1.00 0.00 C ATOM 373 O SER B 25 10.486 13.225 4.987 1.00 0.00 O ATOM 374 CB SER B 25 11.346 10.846 6.038 1.00 0.00 C ATOM 375 OG SER B 25 11.651 9.652 6.742 1.00 0.00 O ATOM 0 H SER B 25 9.146 9.702 5.592 1.00 0.00 H new ATOM 0 HA SER B 25 10.042 11.772 7.488 1.00 0.00 H new ATOM 0 HB2 SER B 25 11.338 10.649 4.966 1.00 0.00 H new ATOM 0 HB3 SER B 25 12.123 11.589 6.220 1.00 0.00 H new ATOM 0 HG SER B 25 12.522 9.313 6.449 1.00 0.00 H new ATOM 381 N ARG B 26 8.331 12.774 5.399 1.00 0.00 N ATOM 382 CA ARG B 26 7.828 13.841 4.539 1.00 0.00 C ATOM 383 C ARG B 26 6.323 13.985 4.698 1.00 0.00 C ATOM 384 O ARG B 26 5.777 15.081 4.595 1.00 0.00 O ATOM 385 CB ARG B 26 8.155 13.530 3.073 1.00 0.00 C ATOM 386 CG ARG B 26 7.737 14.618 2.097 1.00 0.00 C ATOM 387 CD ARG B 26 7.851 14.136 0.660 1.00 0.00 C ATOM 388 NE ARG B 26 6.930 13.031 0.383 1.00 0.00 N ATOM 389 CZ ARG B 26 6.934 12.310 -0.741 1.00 0.00 C ATOM 390 NH1 ARG B 26 7.827 12.557 -1.693 1.00 0.00 N ATOM 391 NH2 ARG B 26 6.046 11.340 -0.903 1.00 0.00 N ATOM 0 H ARG B 26 7.603 12.227 5.859 1.00 0.00 H new ATOM 0 HA ARG B 26 8.309 14.775 4.831 1.00 0.00 H new ATOM 0 HB2 ARG B 26 9.228 13.366 2.979 1.00 0.00 H new ATOM 0 HB3 ARG B 26 7.664 12.598 2.793 1.00 0.00 H new ATOM 0 HG2 ARG B 26 6.710 14.920 2.302 1.00 0.00 H new ATOM 0 HG3 ARG B 26 8.363 15.499 2.239 1.00 0.00 H new ATOM 0 HD2 ARG B 26 7.641 14.963 -0.019 1.00 0.00 H new ATOM 0 HD3 ARG B 26 8.874 13.815 0.464 1.00 0.00 H new ATOM 0 HE ARG B 26 6.240 12.797 1.096 1.00 0.00 H new ATOM 0 HH11 ARG B 26 8.514 13.300 -1.567 1.00 0.00 H new ATOM 0 HH12 ARG B 26 7.826 12.003 -2.550 1.00 0.00 H new ATOM 0 HH21 ARG B 26 5.363 11.146 -0.171 1.00 0.00 H new ATOM 0 HH22 ARG B 26 6.046 10.787 -1.760 1.00 0.00 H new ATOM 405 N TRP B 27 5.667 12.862 4.928 1.00 0.00 N ATOM 406 CA TRP B 27 4.228 12.820 5.083 1.00 0.00 C ATOM 407 C TRP B 27 3.848 11.550 5.821 1.00 0.00 C ATOM 408 O TRP B 27 2.656 11.377 6.160 1.00 0.00 O ATOM 409 CB TRP B 27 3.539 12.865 3.709 1.00 0.00 C ATOM 410 CG TRP B 27 3.927 11.746 2.771 1.00 0.00 C ATOM 411 CD1 TRP B 27 5.126 11.082 2.702 1.00 0.00 C ATOM 412 CD2 TRP B 27 3.092 11.159 1.767 1.00 0.00 C ATOM 413 NE1 TRP B 27 5.082 10.132 1.712 1.00 0.00 N ATOM 414 CE2 TRP B 27 3.843 10.156 1.127 1.00 0.00 C ATOM 415 CE3 TRP B 27 1.779 11.387 1.347 1.00 0.00 C ATOM 416 CZ2 TRP B 27 3.325 9.383 0.091 1.00 0.00 C ATOM 417 CZ3 TRP B 27 1.266 10.618 0.321 1.00 0.00 C ATOM 418 CH2 TRP B 27 2.037 9.626 -0.297 1.00 0.00 C ATOM 419 OXT TRP B 27 4.759 10.728 6.047 1.00 0.00 O ATOM 0 H TRP B 27 6.120 11.952 5.012 1.00 0.00 H new ATOM 0 HA TRP B 27 3.899 13.687 5.656 1.00 0.00 H new ATOM 0 HB2 TRP B 27 2.460 12.838 3.858 1.00 0.00 H new ATOM 0 HB3 TRP B 27 3.771 13.817 3.232 1.00 0.00 H new ATOM 0 HD1 TRP B 27 5.979 11.278 3.334 1.00 0.00 H new ATOM 0 HE1 TRP B 27 5.847 9.509 1.454 1.00 0.00 H new ATOM 0 HE3 TRP B 27 1.176 12.151 1.816 1.00 0.00 H new ATOM 0 HZ2 TRP B 27 3.919 8.619 -0.389 1.00 0.00 H new ATOM 0 HZ3 TRP B 27 0.252 10.785 -0.011 1.00 0.00 H new ATOM 0 HH2 TRP B 27 1.606 9.041 -1.096 1.00 0.00 H new ATOM 445 N ASP A 5 -5.183 -1.377 -9.712 1.00 0.00 N ATOM 446 CA ASP A 5 -5.054 -2.756 -9.257 1.00 0.00 C ATOM 447 C ASP A 5 -4.136 -2.814 -8.047 1.00 0.00 C ATOM 448 O ASP A 5 -4.503 -3.336 -7.002 1.00 0.00 O ATOM 449 CB ASP A 5 -4.510 -3.641 -10.378 1.00 0.00 C ATOM 450 CG ASP A 5 -4.056 -4.995 -9.873 1.00 0.00 C ATOM 451 OD1 ASP A 5 -4.883 -5.727 -9.286 1.00 0.00 O ATOM 452 OD2 ASP A 5 -2.866 -5.321 -10.047 1.00 0.00 O ATOM 0 HA ASP A 5 -6.039 -3.128 -8.975 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -5.281 -3.778 -11.136 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -3.673 -3.137 -10.862 1.00 0.00 H new ATOM 457 N LEU A 6 -2.947 -2.248 -8.182 1.00 0.00 N ATOM 458 CA LEU A 6 -1.999 -2.222 -7.081 1.00 0.00 C ATOM 459 C LEU A 6 -2.564 -1.394 -5.932 1.00 0.00 C ATOM 460 O LEU A 6 -2.547 -1.810 -4.778 1.00 0.00 O ATOM 461 CB LEU A 6 -0.659 -1.640 -7.544 1.00 0.00 C ATOM 462 CG LEU A 6 0.357 -1.374 -6.430 1.00 0.00 C ATOM 463 CD1 LEU A 6 0.648 -2.647 -5.652 1.00 0.00 C ATOM 464 CD2 LEU A 6 1.641 -0.796 -7.006 1.00 0.00 C ATOM 0 H LEU A 6 -2.617 -1.803 -9.038 1.00 0.00 H new ATOM 0 HA LEU A 6 -1.832 -3.242 -6.736 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -0.213 -2.326 -8.264 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -0.850 -0.705 -8.070 1.00 0.00 H new ATOM 0 HG LEU A 6 -0.073 -0.645 -5.743 1.00 0.00 H new ATOM 0 HD11 LEU A 6 1.372 -2.435 -4.865 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -0.274 -3.019 -5.206 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.055 -3.401 -6.326 1.00 0.00 H new ATOM 0 HD21 LEU A 6 2.351 -0.613 -6.200 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.072 -1.502 -7.716 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.421 0.142 -7.515 1.00 0.00 H new ATOM 476 N GLN A 7 -3.067 -0.220 -6.271 1.00 0.00 N ATOM 477 CA GLN A 7 -3.641 0.685 -5.289 1.00 0.00 C ATOM 478 C GLN A 7 -5.068 0.278 -4.921 1.00 0.00 C ATOM 479 O GLN A 7 -5.402 0.104 -3.751 1.00 0.00 O ATOM 480 CB GLN A 7 -3.645 2.106 -5.861 1.00 0.00 C ATOM 481 CG GLN A 7 -4.269 3.141 -4.941 1.00 0.00 C ATOM 482 CD GLN A 7 -4.346 4.529 -5.557 1.00 0.00 C ATOM 483 OE1 GLN A 7 -4.010 4.646 -6.832 1.00 0.00 O flip ATOM 484 NE2 GLN A 7 -4.723 5.490 -4.889 1.00 0.00 N flip ATOM 0 H GLN A 7 -3.090 0.132 -7.228 1.00 0.00 H new ATOM 0 HA GLN A 7 -3.035 0.642 -4.384 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -2.619 2.401 -6.080 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -4.185 2.104 -6.808 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -5.273 2.816 -4.669 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -3.690 3.193 -4.019 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -4.974 5.363 -3.909 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -4.785 6.415 -5.315 1.00 0.00 H new ATOM 493 N THR A 8 -5.903 0.176 -5.938 1.00 0.00 N ATOM 494 CA THR A 8 -7.311 -0.149 -5.769 1.00 0.00 C ATOM 495 C THR A 8 -7.571 -1.579 -5.269 1.00 0.00 C ATOM 496 O THR A 8 -8.305 -1.775 -4.300 1.00 0.00 O ATOM 497 CB THR A 8 -8.037 0.076 -7.106 1.00 0.00 C ATOM 498 OG1 THR A 8 -7.777 1.410 -7.562 1.00 0.00 O ATOM 499 CG2 THR A 8 -9.535 -0.134 -6.981 1.00 0.00 C ATOM 0 H THR A 8 -5.625 0.316 -6.909 1.00 0.00 H new ATOM 0 HA THR A 8 -7.696 0.511 -4.992 1.00 0.00 H new ATOM 0 HB THR A 8 -7.660 -0.654 -7.822 1.00 0.00 H new ATOM 0 HG1 THR A 8 -8.236 1.559 -8.415 1.00 0.00 H new ATOM 0 HG21 THR A 8 -10.008 0.035 -7.948 1.00 0.00 H new ATOM 0 HG22 THR A 8 -9.733 -1.155 -6.654 1.00 0.00 H new ATOM 0 HG23 THR A 8 -9.941 0.566 -6.251 1.00 0.00 H new ATOM 507 N LEU A 9 -7.002 -2.573 -5.937 1.00 0.00 N ATOM 508 CA LEU A 9 -7.229 -3.967 -5.555 1.00 0.00 C ATOM 509 C LEU A 9 -6.348 -4.435 -4.391 1.00 0.00 C ATOM 510 O LEU A 9 -5.959 -5.607 -4.328 1.00 0.00 O ATOM 511 CB LEU A 9 -7.050 -4.892 -6.766 1.00 0.00 C ATOM 512 CG LEU A 9 -8.315 -5.140 -7.597 1.00 0.00 C ATOM 513 CD1 LEU A 9 -8.788 -3.863 -8.272 1.00 0.00 C ATOM 514 CD2 LEU A 9 -8.067 -6.228 -8.629 1.00 0.00 C ATOM 0 H LEU A 9 -6.385 -2.446 -6.739 1.00 0.00 H new ATOM 0 HA LEU A 9 -8.258 -4.021 -5.201 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -6.286 -4.467 -7.417 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -6.672 -5.852 -6.416 1.00 0.00 H new ATOM 0 HG LEU A 9 -9.102 -5.473 -6.921 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -9.686 -4.070 -8.854 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -9.012 -3.112 -7.514 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -8.006 -3.490 -8.933 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -8.974 -6.392 -9.210 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -7.260 -5.921 -9.295 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -7.788 -7.152 -8.123 1.00 0.00 H new ATOM 526 N CYS A 10 -6.072 -3.549 -3.442 1.00 0.00 N ATOM 527 CA CYS A 10 -5.289 -3.937 -2.277 1.00 0.00 C ATOM 528 C CYS A 10 -6.209 -4.619 -1.273 1.00 0.00 C ATOM 529 O CYS A 10 -5.820 -5.563 -0.589 1.00 0.00 O ATOM 530 CB CYS A 10 -4.581 -2.745 -1.614 1.00 0.00 C ATOM 531 SG CYS A 10 -3.555 -3.234 -0.184 1.00 0.00 S ATOM 0 H CYS A 10 -6.373 -2.574 -3.454 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.507 -4.619 -2.611 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.953 -2.246 -2.352 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.328 -2.021 -1.288 1.00 0.00 H new ATOM 536 N CYS A 11 -7.442 -4.130 -1.208 1.00 0.00 N ATOM 537 CA CYS A 11 -8.445 -4.677 -0.305 1.00 0.00 C ATOM 538 C CYS A 11 -8.868 -6.081 -0.735 1.00 0.00 C ATOM 539 O CYS A 11 -9.153 -6.937 0.101 1.00 0.00 O ATOM 540 CB CYS A 11 -9.672 -3.763 -0.260 1.00 0.00 C ATOM 541 SG CYS A 11 -9.337 -2.087 0.360 1.00 0.00 S ATOM 0 H CYS A 11 -7.772 -3.349 -1.775 1.00 0.00 H new ATOM 0 HA CYS A 11 -8.001 -4.738 0.689 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -10.092 -3.689 -1.263 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -10.432 -4.225 0.370 1.00 0.00 H new ATOM 546 N THR A 12 -8.925 -6.306 -2.043 1.00 0.00 N ATOM 547 CA THR A 12 -9.333 -7.596 -2.576 1.00 0.00 C ATOM 548 C THR A 12 -8.253 -8.658 -2.409 1.00 0.00 C ATOM 549 O THR A 12 -8.506 -9.720 -1.832 1.00 0.00 O ATOM 550 CB THR A 12 -9.707 -7.480 -4.065 1.00 0.00 C ATOM 551 OG1 THR A 12 -8.693 -6.751 -4.763 1.00 0.00 O ATOM 552 CG2 THR A 12 -11.050 -6.784 -4.236 1.00 0.00 C ATOM 0 H THR A 12 -8.693 -5.610 -2.752 1.00 0.00 H new ATOM 0 HA THR A 12 -10.206 -7.907 -2.002 1.00 0.00 H new ATOM 0 HB THR A 12 -9.785 -8.485 -4.479 1.00 0.00 H new ATOM 0 HG1 THR A 12 -8.018 -7.374 -5.104 1.00 0.00 H new ATOM 0 HG21 THR A 12 -11.291 -6.715 -5.297 1.00 0.00 H new ATOM 0 HG22 THR A 12 -11.824 -7.356 -3.724 1.00 0.00 H new ATOM 0 HG23 THR A 12 -10.998 -5.782 -3.809 1.00 0.00 H new ATOM 560 N ASP A 13 -7.058 -8.386 -2.922 1.00 0.00 N ATOM 561 CA ASP A 13 -5.968 -9.349 -2.835 1.00 0.00 C ATOM 562 C ASP A 13 -4.901 -8.870 -1.865 1.00 0.00 C ATOM 563 O ASP A 13 -4.692 -9.461 -0.807 1.00 0.00 O ATOM 564 CB ASP A 13 -5.315 -9.575 -4.204 1.00 0.00 C ATOM 565 CG ASP A 13 -6.291 -9.587 -5.366 1.00 0.00 C ATOM 566 OD1 ASP A 13 -6.826 -8.505 -5.710 1.00 0.00 O ATOM 567 OD2 ASP A 13 -6.498 -10.660 -5.959 1.00 0.00 O ATOM 0 H ASP A 13 -6.821 -7.515 -3.398 1.00 0.00 H new ATOM 0 HA ASP A 13 -6.397 -10.286 -2.480 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -4.575 -8.793 -4.374 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -4.778 -10.523 -4.186 1.00 0.00 H new ATOM 572 N GLY A 14 -4.224 -7.797 -2.240 1.00 0.00 N ATOM 573 CA GLY A 14 -3.175 -7.252 -1.408 1.00 0.00 C ATOM 574 C GLY A 14 -2.193 -6.429 -2.210 1.00 0.00 C ATOM 575 O GLY A 14 -1.760 -6.843 -3.288 1.00 0.00 O ATOM 0 H GLY A 14 -4.384 -7.291 -3.111 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -3.616 -6.633 -0.627 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.647 -8.065 -0.910 1.00 0.00 H new ATOM 579 N CYS A 15 -1.848 -5.261 -1.701 1.00 0.00 N ATOM 580 CA CYS A 15 -0.916 -4.382 -2.392 1.00 0.00 C ATOM 581 C CYS A 15 0.503 -4.599 -1.920 1.00 0.00 C ATOM 582 O CYS A 15 1.441 -4.334 -2.661 1.00 0.00 O ATOM 583 CB CYS A 15 -1.328 -2.918 -2.238 1.00 0.00 C ATOM 584 SG CYS A 15 -1.728 -2.419 -0.533 1.00 0.00 S ATOM 0 H CYS A 15 -2.197 -4.897 -0.814 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.951 -4.633 -3.452 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.520 -2.286 -2.608 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.195 -2.730 -2.871 1.00 0.00 H new ATOM 589 N SER A 16 0.647 -5.103 -0.697 1.00 0.00 N ATOM 590 CA SER A 16 1.958 -5.386 -0.123 1.00 0.00 C ATOM 591 C SER A 16 2.747 -4.109 0.177 1.00 0.00 C ATOM 592 O SER A 16 2.700 -3.134 -0.569 1.00 0.00 O ATOM 593 CB SER A 16 2.754 -6.284 -1.064 1.00 0.00 C ATOM 594 OG SER A 16 2.046 -7.480 -1.343 1.00 0.00 O ATOM 0 H SER A 16 -0.135 -5.325 -0.081 1.00 0.00 H new ATOM 0 HA SER A 16 1.796 -5.898 0.826 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.958 -5.753 -1.994 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.718 -6.524 -0.615 1.00 0.00 H new ATOM 0 HG SER A 16 2.575 -8.039 -1.949 1.00 0.00 H new ATOM 600 N MET A 17 3.469 -4.128 1.288 1.00 0.00 N ATOM 601 CA MET A 17 4.266 -2.980 1.713 1.00 0.00 C ATOM 602 C MET A 17 5.376 -2.689 0.707 1.00 0.00 C ATOM 603 O MET A 17 5.663 -1.533 0.409 1.00 0.00 O ATOM 604 CB MET A 17 4.877 -3.214 3.102 1.00 0.00 C ATOM 605 CG MET A 17 3.896 -3.752 4.136 1.00 0.00 C ATOM 606 SD MET A 17 3.574 -5.519 3.942 1.00 0.00 S ATOM 607 CE MET A 17 5.195 -6.203 4.291 1.00 0.00 C ATOM 0 H MET A 17 3.521 -4.930 1.917 1.00 0.00 H new ATOM 0 HA MET A 17 3.599 -2.120 1.765 1.00 0.00 H new ATOM 0 HB2 MET A 17 5.707 -3.914 3.008 1.00 0.00 H new ATOM 0 HB3 MET A 17 5.292 -2.274 3.466 1.00 0.00 H new ATOM 0 HG2 MET A 17 4.290 -3.567 5.135 1.00 0.00 H new ATOM 0 HG3 MET A 17 2.956 -3.205 4.058 1.00 0.00 H new ATOM 0 HE1 MET A 17 5.087 -7.216 4.679 1.00 0.00 H new ATOM 0 HE2 MET A 17 5.785 -6.227 3.375 1.00 0.00 H new ATOM 0 HE3 MET A 17 5.700 -5.583 5.031 1.00 0.00 H new ATOM 617 N THR A 18 5.995 -3.748 0.196 1.00 0.00 N ATOM 618 CA THR A 18 7.083 -3.629 -0.769 1.00 0.00 C ATOM 619 C THR A 18 6.701 -2.726 -1.944 1.00 0.00 C ATOM 620 O THR A 18 7.460 -1.834 -2.327 1.00 0.00 O ATOM 621 CB THR A 18 7.463 -5.020 -1.306 1.00 0.00 C ATOM 622 OG1 THR A 18 7.369 -5.987 -0.250 1.00 0.00 O ATOM 623 CG2 THR A 18 8.876 -5.019 -1.873 1.00 0.00 C ATOM 0 H THR A 18 5.758 -4.710 0.438 1.00 0.00 H new ATOM 0 HA THR A 18 7.932 -3.180 -0.252 1.00 0.00 H new ATOM 0 HB THR A 18 6.771 -5.279 -2.107 1.00 0.00 H new ATOM 0 HG1 THR A 18 7.170 -6.868 -0.630 1.00 0.00 H new ATOM 0 HG21 THR A 18 9.119 -6.014 -2.246 1.00 0.00 H new ATOM 0 HG22 THR A 18 8.940 -4.300 -2.690 1.00 0.00 H new ATOM 0 HG23 THR A 18 9.582 -4.742 -1.090 1.00 0.00 H new ATOM 631 N ASP A 19 5.524 -2.969 -2.500 1.00 0.00 N ATOM 632 CA ASP A 19 5.017 -2.200 -3.634 1.00 0.00 C ATOM 633 C ASP A 19 4.679 -0.767 -3.230 1.00 0.00 C ATOM 634 O ASP A 19 4.856 0.168 -4.013 1.00 0.00 O ATOM 635 CB ASP A 19 3.774 -2.878 -4.199 1.00 0.00 C ATOM 636 CG ASP A 19 4.052 -4.266 -4.737 1.00 0.00 C ATOM 637 OD1 ASP A 19 4.463 -4.387 -5.909 1.00 0.00 O ATOM 638 OD2 ASP A 19 3.856 -5.247 -3.989 1.00 0.00 O ATOM 0 H ASP A 19 4.892 -3.703 -2.181 1.00 0.00 H new ATOM 0 HA ASP A 19 5.798 -2.163 -4.393 1.00 0.00 H new ATOM 0 HB2 ASP A 19 3.015 -2.941 -3.419 1.00 0.00 H new ATOM 0 HB3 ASP A 19 3.361 -2.261 -4.997 1.00 0.00 H new ATOM 643 N LEU A 20 4.179 -0.608 -2.006 1.00 0.00 N ATOM 644 CA LEU A 20 3.793 0.704 -1.482 1.00 0.00 C ATOM 645 C LEU A 20 4.942 1.703 -1.558 1.00 0.00 C ATOM 646 O LEU A 20 4.720 2.902 -1.736 1.00 0.00 O ATOM 647 CB LEU A 20 3.322 0.584 -0.033 1.00 0.00 C ATOM 648 CG LEU A 20 2.139 -0.354 0.196 1.00 0.00 C ATOM 649 CD1 LEU A 20 1.712 -0.321 1.653 1.00 0.00 C ATOM 650 CD2 LEU A 20 0.977 0.007 -0.715 1.00 0.00 C ATOM 0 H LEU A 20 4.030 -1.377 -1.353 1.00 0.00 H new ATOM 0 HA LEU A 20 2.977 1.071 -2.104 1.00 0.00 H new ATOM 0 HB2 LEU A 20 4.159 0.241 0.576 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.052 1.577 0.327 1.00 0.00 H new ATOM 0 HG LEU A 20 2.454 -1.369 -0.048 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.868 -0.995 1.800 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.543 -0.638 2.283 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.418 0.693 1.923 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.147 -0.675 -0.533 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.658 1.029 -0.511 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.292 -0.074 -1.755 1.00 0.00 H new ATOM 662 N SER A 21 6.163 1.203 -1.418 1.00 0.00 N ATOM 663 CA SER A 21 7.360 2.038 -1.466 1.00 0.00 C ATOM 664 C SER A 21 7.379 2.904 -2.730 1.00 0.00 C ATOM 665 O SER A 21 7.744 4.078 -2.686 1.00 0.00 O ATOM 666 CB SER A 21 8.602 1.152 -1.427 1.00 0.00 C ATOM 667 OG SER A 21 8.422 0.074 -0.526 1.00 0.00 O ATOM 0 H SER A 21 6.353 0.212 -1.269 1.00 0.00 H new ATOM 0 HA SER A 21 7.353 2.701 -0.601 1.00 0.00 H new ATOM 0 HB2 SER A 21 8.811 0.767 -2.425 1.00 0.00 H new ATOM 0 HB3 SER A 21 9.467 1.743 -1.126 1.00 0.00 H new ATOM 0 HG SER A 21 8.090 -0.708 -1.014 1.00 0.00 H new ATOM 673 N ALA A 22 6.974 2.312 -3.850 1.00 0.00 N ATOM 674 CA ALA A 22 6.937 3.018 -5.127 1.00 0.00 C ATOM 675 C ALA A 22 5.846 4.086 -5.142 1.00 0.00 C ATOM 676 O ALA A 22 6.020 5.153 -5.729 1.00 0.00 O ATOM 677 CB ALA A 22 6.726 2.031 -6.266 1.00 0.00 C ATOM 0 H ALA A 22 6.666 1.341 -3.899 1.00 0.00 H new ATOM 0 HA ALA A 22 7.896 3.519 -5.262 1.00 0.00 H new ATOM 0 HB1 ALA A 22 6.700 2.569 -7.214 1.00 0.00 H new ATOM 0 HB2 ALA A 22 7.544 1.311 -6.280 1.00 0.00 H new ATOM 0 HB3 ALA A 22 5.782 1.505 -6.122 1.00 0.00 H new ATOM 683 N LEU A 23 4.725 3.787 -4.493 1.00 0.00 N ATOM 684 CA LEU A 23 3.598 4.716 -4.429 1.00 0.00 C ATOM 685 C LEU A 23 3.974 6.001 -3.692 1.00 0.00 C ATOM 686 O LEU A 23 3.458 7.073 -4.001 1.00 0.00 O ATOM 687 CB LEU A 23 2.393 4.051 -3.756 1.00 0.00 C ATOM 688 CG LEU A 23 1.740 2.922 -4.560 1.00 0.00 C ATOM 689 CD1 LEU A 23 0.530 2.369 -3.823 1.00 0.00 C ATOM 690 CD2 LEU A 23 1.340 3.412 -5.944 1.00 0.00 C ATOM 0 H LEU A 23 4.571 2.906 -4.002 1.00 0.00 H new ATOM 0 HA LEU A 23 3.330 4.982 -5.451 1.00 0.00 H new ATOM 0 HB2 LEU A 23 2.709 3.653 -2.792 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.642 4.815 -3.555 1.00 0.00 H new ATOM 0 HG LEU A 23 2.469 2.120 -4.675 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.081 1.568 -4.411 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.841 1.977 -2.855 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.201 3.164 -3.675 1.00 0.00 H new ATOM 0 HD21 LEU A 23 0.878 2.596 -6.500 1.00 0.00 H new ATOM 0 HD22 LEU A 23 0.630 4.233 -5.848 1.00 0.00 H new ATOM 0 HD23 LEU A 23 2.225 3.758 -6.477 1.00 0.00 H new ATOM 702 N CYS A 24 4.878 5.886 -2.726 1.00 0.00 N ATOM 703 CA CYS A 24 5.329 7.042 -1.956 1.00 0.00 C ATOM 704 C CYS A 24 6.035 8.052 -2.863 1.00 0.00 C ATOM 705 O CYS A 24 5.969 9.265 -2.639 1.00 0.00 O ATOM 706 CB CYS A 24 6.278 6.611 -0.834 1.00 0.00 C ATOM 707 SG CYS A 24 6.794 7.978 0.261 1.00 0.00 S ATOM 0 H CYS A 24 5.314 5.004 -2.456 1.00 0.00 H new ATOM 0 HA CYS A 24 4.450 7.512 -1.515 1.00 0.00 H new ATOM 0 HB2 CYS A 24 5.791 5.842 -0.235 1.00 0.00 H new ATOM 0 HB3 CYS A 24 7.165 6.157 -1.276 1.00 0.00 H new