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 158:sc= -0.131 (180deg=-0.685) USER MOD Set 1.2: A 18 THR OG1 : rot 180:sc= 0.578 USER MOD Set 1.3: B 5 TYR OH : rot -92:sc= 0.206 USER MOD Single : A 7 GLN :FLIP amide:sc= 0 F(o=-0.72,f=0) 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 -87:sc= 1.27 USER MOD Single : A 21 SER OG : rot 51:sc= 1.03 USER MOD Single : B 21 THR OG1 : rot 64:sc= 0.857 USER MOD Single : B 25 SER OG : rot 94:sc= 0.0447 USER MOD ----------------------------------------------------------------- ATOM 61 N TYR B 5 4.222 -11.759 1.565 1.00 0.00 N ATOM 62 CA TYR B 5 3.537 -11.021 2.610 1.00 0.00 C ATOM 63 C TYR B 5 2.581 -10.008 1.981 1.00 0.00 C ATOM 64 O TYR B 5 2.914 -9.369 0.980 1.00 0.00 O ATOM 65 CB TYR B 5 4.552 -10.321 3.529 1.00 0.00 C ATOM 66 CG TYR B 5 5.405 -9.275 2.836 1.00 0.00 C ATOM 67 CD1 TYR B 5 4.969 -7.960 2.722 1.00 0.00 C ATOM 68 CD2 TYR B 5 6.637 -9.606 2.286 1.00 0.00 C ATOM 69 CE1 TYR B 5 5.732 -7.008 2.081 1.00 0.00 C ATOM 70 CE2 TYR B 5 7.410 -8.654 1.645 1.00 0.00 C ATOM 71 CZ TYR B 5 6.950 -7.358 1.544 1.00 0.00 C ATOM 72 OH TYR B 5 7.708 -6.409 0.899 1.00 0.00 O ATOM 0 HA TYR B 5 2.959 -11.716 3.219 1.00 0.00 H new ATOM 0 HB2 TYR B 5 4.014 -9.848 4.351 1.00 0.00 H new ATOM 0 HB3 TYR B 5 5.207 -11.074 3.968 1.00 0.00 H new ATOM 0 HD1 TYR B 5 4.015 -7.679 3.143 1.00 0.00 H new ATOM 0 HD2 TYR B 5 6.997 -10.622 2.360 1.00 0.00 H new ATOM 0 HE1 TYR B 5 5.376 -5.992 2.000 1.00 0.00 H new ATOM 0 HE2 TYR B 5 8.368 -8.924 1.226 1.00 0.00 H new ATOM 0 HH TYR B 5 7.498 -6.417 -0.058 1.00 0.00 H new ATOM 82 N GLY B 6 1.400 -9.870 2.554 1.00 0.00 N ATOM 83 CA GLY B 6 0.427 -8.941 2.023 1.00 0.00 C ATOM 84 C GLY B 6 -0.630 -8.589 3.042 1.00 0.00 C ATOM 85 O GLY B 6 -1.065 -9.445 3.813 1.00 0.00 O ATOM 0 H GLY B 6 1.095 -10.385 3.380 1.00 0.00 H new ATOM 0 HA2 GLY B 6 0.933 -8.033 1.696 1.00 0.00 H new ATOM 0 HA3 GLY B 6 -0.047 -9.376 1.143 1.00 0.00 H new ATOM 89 N VAL B 7 -1.038 -7.332 3.056 1.00 0.00 N ATOM 90 CA VAL B 7 -2.044 -6.871 3.993 1.00 0.00 C ATOM 91 C VAL B 7 -3.132 -6.091 3.269 1.00 0.00 C ATOM 92 O VAL B 7 -2.856 -5.291 2.372 1.00 0.00 O ATOM 93 CB VAL B 7 -1.420 -6.007 5.117 1.00 0.00 C ATOM 94 CG1 VAL B 7 -0.625 -4.843 4.542 1.00 0.00 C ATOM 95 CG2 VAL B 7 -2.487 -5.507 6.083 1.00 0.00 C ATOM 0 H VAL B 7 -0.686 -6.611 2.426 1.00 0.00 H new ATOM 0 HA VAL B 7 -2.490 -7.751 4.456 1.00 0.00 H new ATOM 0 HB VAL B 7 -0.731 -6.642 5.674 1.00 0.00 H new ATOM 0 HG11 VAL B 7 -0.200 -4.256 5.356 1.00 0.00 H new ATOM 0 HG12 VAL B 7 0.178 -5.227 3.913 1.00 0.00 H new ATOM 0 HG13 VAL B 7 -1.284 -4.212 3.945 1.00 0.00 H new ATOM 0 HG21 VAL B 7 -2.019 -4.904 6.861 1.00 0.00 H new ATOM 0 HG22 VAL B 7 -3.213 -4.901 5.541 1.00 0.00 H new ATOM 0 HG23 VAL B 7 -2.993 -6.358 6.539 1.00 0.00 H new ATOM 105 N ARG B 8 -4.370 -6.335 3.660 1.00 0.00 N ATOM 106 CA ARG B 8 -5.507 -5.660 3.059 1.00 0.00 C ATOM 107 C ARG B 8 -5.564 -4.218 3.534 1.00 0.00 C ATOM 108 O ARG B 8 -5.660 -3.953 4.731 1.00 0.00 O ATOM 109 CB ARG B 8 -6.803 -6.393 3.405 1.00 0.00 C ATOM 110 CG ARG B 8 -6.898 -7.775 2.782 1.00 0.00 C ATOM 111 CD ARG B 8 -6.992 -7.691 1.264 1.00 0.00 C ATOM 112 NE ARG B 8 -6.981 -9.008 0.622 1.00 0.00 N ATOM 113 CZ ARG B 8 -7.898 -9.959 0.814 1.00 0.00 C ATOM 114 NH1 ARG B 8 -8.976 -9.720 1.556 1.00 0.00 N ATOM 115 NH2 ARG B 8 -7.750 -11.140 0.225 1.00 0.00 N ATOM 0 H ARG B 8 -4.615 -6.999 4.395 1.00 0.00 H new ATOM 0 HA ARG B 8 -5.390 -5.666 1.975 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -6.882 -6.484 4.488 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -7.651 -5.794 3.073 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -6.025 -8.364 3.063 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -7.772 -8.294 3.175 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -7.907 -7.165 0.989 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -6.158 -7.100 0.885 1.00 0.00 H new ATOM 0 HE ARG B 8 -6.215 -9.214 -0.020 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -9.108 -8.804 1.984 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -9.671 -10.453 1.697 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -6.940 -11.316 -0.369 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -8.446 -11.872 0.367 1.00 0.00 H new ATOM 129 N LEU B 9 -5.487 -3.293 2.594 1.00 0.00 N ATOM 130 CA LEU B 9 -5.511 -1.877 2.912 1.00 0.00 C ATOM 131 C LEU B 9 -6.635 -1.195 2.157 1.00 0.00 C ATOM 132 O LEU B 9 -6.840 -1.458 0.973 1.00 0.00 O ATOM 133 CB LEU B 9 -4.177 -1.237 2.540 1.00 0.00 C ATOM 134 CG LEU B 9 -2.950 -1.912 3.142 1.00 0.00 C ATOM 135 CD1 LEU B 9 -1.684 -1.376 2.499 1.00 0.00 C ATOM 136 CD2 LEU B 9 -2.918 -1.703 4.644 1.00 0.00 C ATOM 0 H LEU B 9 -5.407 -3.499 1.598 1.00 0.00 H new ATOM 0 HA LEU B 9 -5.678 -1.759 3.983 1.00 0.00 H new ATOM 0 HB2 LEU B 9 -4.079 -1.241 1.454 1.00 0.00 H new ATOM 0 HB3 LEU B 9 -4.191 -0.194 2.855 1.00 0.00 H new ATOM 0 HG LEU B 9 -3.008 -2.983 2.945 1.00 0.00 H new ATOM 0 HD11 LEU B 9 -0.816 -1.867 2.939 1.00 0.00 H new ATOM 0 HD12 LEU B 9 -1.708 -1.574 1.427 1.00 0.00 H new ATOM 0 HD13 LEU B 9 -1.617 -0.301 2.668 1.00 0.00 H new ATOM 0 HD21 LEU B 9 -2.036 -2.190 5.060 1.00 0.00 H new ATOM 0 HD22 LEU B 9 -2.880 -0.636 4.862 1.00 0.00 H new ATOM 0 HD23 LEU B 9 -3.815 -2.132 5.090 1.00 0.00 H new ATOM 148 N CYS B 10 -7.364 -0.331 2.842 1.00 0.00 N ATOM 149 CA CYS B 10 -8.475 0.369 2.225 1.00 0.00 C ATOM 150 C CYS B 10 -8.508 1.832 2.657 1.00 0.00 C ATOM 151 O CYS B 10 -8.332 2.146 3.835 1.00 0.00 O ATOM 152 CB CYS B 10 -9.797 -0.310 2.597 1.00 0.00 C ATOM 153 SG CYS B 10 -9.903 -2.060 2.096 1.00 0.00 S ATOM 0 H CYS B 10 -7.207 -0.098 3.823 1.00 0.00 H new ATOM 0 HA CYS B 10 -8.340 0.331 1.144 1.00 0.00 H new ATOM 0 HB2 CYS B 10 -9.936 -0.243 3.676 1.00 0.00 H new ATOM 0 HB3 CYS B 10 -10.618 0.239 2.135 1.00 0.00 H new ATOM 158 N GLY B 11 -8.751 2.713 1.692 1.00 0.00 N ATOM 159 CA GLY B 11 -8.842 4.139 1.960 1.00 0.00 C ATOM 160 C GLY B 11 -7.664 4.724 2.724 1.00 0.00 C ATOM 161 O GLY B 11 -6.521 4.689 2.262 1.00 0.00 O ATOM 0 H GLY B 11 -8.889 2.460 0.713 1.00 0.00 H new ATOM 0 HA2 GLY B 11 -8.939 4.667 1.011 1.00 0.00 H new ATOM 0 HA3 GLY B 11 -9.754 4.330 2.526 1.00 0.00 H new ATOM 165 N ARG B 12 -7.971 5.288 3.889 1.00 0.00 N ATOM 166 CA ARG B 12 -6.981 5.929 4.751 1.00 0.00 C ATOM 167 C ARG B 12 -5.854 4.979 5.143 1.00 0.00 C ATOM 168 O ARG B 12 -4.687 5.378 5.189 1.00 0.00 O ATOM 169 CB ARG B 12 -7.668 6.456 6.016 1.00 0.00 C ATOM 170 CG ARG B 12 -6.768 7.295 6.915 1.00 0.00 C ATOM 171 CD ARG B 12 -6.663 8.736 6.429 1.00 0.00 C ATOM 172 NE ARG B 12 -6.024 8.846 5.114 1.00 0.00 N ATOM 173 CZ ARG B 12 -5.889 9.995 4.447 1.00 0.00 C ATOM 174 NH1 ARG B 12 -6.343 11.129 4.972 1.00 0.00 N ATOM 175 NH2 ARG B 12 -5.302 10.008 3.256 1.00 0.00 N ATOM 0 H ARG B 12 -8.919 5.314 4.264 1.00 0.00 H new ATOM 0 HA ARG B 12 -6.538 6.750 4.188 1.00 0.00 H new ATOM 0 HB2 ARG B 12 -8.531 7.055 5.724 1.00 0.00 H new ATOM 0 HB3 ARG B 12 -8.047 5.610 6.589 1.00 0.00 H new ATOM 0 HG2 ARG B 12 -7.158 7.283 7.933 1.00 0.00 H new ATOM 0 HG3 ARG B 12 -5.773 6.850 6.950 1.00 0.00 H new ATOM 0 HD2 ARG B 12 -7.661 9.172 6.381 1.00 0.00 H new ATOM 0 HD3 ARG B 12 -6.095 9.319 7.154 1.00 0.00 H new ATOM 0 HE ARG B 12 -5.661 7.995 4.684 1.00 0.00 H new ATOM 0 HH11 ARG B 12 -6.796 11.123 5.886 1.00 0.00 H new ATOM 0 HH12 ARG B 12 -6.239 12.005 4.461 1.00 0.00 H new ATOM 0 HH21 ARG B 12 -4.954 9.140 2.850 1.00 0.00 H new ATOM 0 HH22 ARG B 12 -5.199 10.886 2.748 1.00 0.00 H new ATOM 189 N GLU B 13 -6.212 3.741 5.450 1.00 0.00 N ATOM 190 CA GLU B 13 -5.247 2.731 5.869 1.00 0.00 C ATOM 191 C GLU B 13 -4.220 2.477 4.784 1.00 0.00 C ATOM 192 O GLU B 13 -3.024 2.388 5.060 1.00 0.00 O ATOM 193 CB GLU B 13 -5.970 1.433 6.226 1.00 0.00 C ATOM 194 CG GLU B 13 -6.697 1.482 7.565 1.00 0.00 C ATOM 195 CD GLU B 13 -7.487 2.762 7.757 1.00 0.00 C ATOM 196 OE1 GLU B 13 -8.436 3.002 6.983 1.00 0.00 O ATOM 197 OE2 GLU B 13 -7.120 3.555 8.649 1.00 0.00 O ATOM 0 H GLU B 13 -7.175 3.407 5.416 1.00 0.00 H new ATOM 0 HA GLU B 13 -4.724 3.102 6.750 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -6.690 1.201 5.441 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -5.246 0.618 6.246 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -7.372 0.629 7.638 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -5.971 1.384 8.372 1.00 0.00 H new ATOM 204 N PHE B 14 -4.693 2.396 3.549 1.00 0.00 N ATOM 205 CA PHE B 14 -3.815 2.183 2.413 1.00 0.00 C ATOM 206 C PHE B 14 -2.787 3.300 2.344 1.00 0.00 C ATOM 207 O PHE B 14 -1.590 3.056 2.204 1.00 0.00 O ATOM 208 CB PHE B 14 -4.622 2.139 1.114 1.00 0.00 C ATOM 209 CG PHE B 14 -3.762 2.135 -0.116 1.00 0.00 C ATOM 210 CD1 PHE B 14 -2.890 1.090 -0.367 1.00 0.00 C ATOM 211 CD2 PHE B 14 -3.820 3.185 -1.016 1.00 0.00 C ATOM 212 CE1 PHE B 14 -2.093 1.091 -1.495 1.00 0.00 C ATOM 213 CE2 PHE B 14 -3.025 3.194 -2.142 1.00 0.00 C ATOM 214 CZ PHE B 14 -2.161 2.145 -2.383 1.00 0.00 C ATOM 0 H PHE B 14 -5.681 2.475 3.310 1.00 0.00 H new ATOM 0 HA PHE B 14 -3.305 1.228 2.538 1.00 0.00 H new ATOM 0 HB2 PHE B 14 -5.250 1.248 1.114 1.00 0.00 H new ATOM 0 HB3 PHE B 14 -5.290 2.999 1.080 1.00 0.00 H new ATOM 0 HD1 PHE B 14 -2.832 0.264 0.327 1.00 0.00 H new ATOM 0 HD2 PHE B 14 -4.496 4.007 -0.834 1.00 0.00 H new ATOM 0 HE1 PHE B 14 -1.418 0.269 -1.682 1.00 0.00 H new ATOM 0 HE2 PHE B 14 -3.078 4.021 -2.835 1.00 0.00 H new ATOM 0 HZ PHE B 14 -1.539 2.149 -3.266 1.00 0.00 H new ATOM 224 N ILE B 15 -3.274 4.527 2.460 1.00 0.00 N ATOM 225 CA ILE B 15 -2.420 5.703 2.419 1.00 0.00 C ATOM 226 C ILE B 15 -1.391 5.671 3.546 1.00 0.00 C ATOM 227 O ILE B 15 -0.215 5.937 3.323 1.00 0.00 O ATOM 228 CB ILE B 15 -3.251 7.001 2.524 1.00 0.00 C ATOM 229 CG1 ILE B 15 -4.299 7.061 1.405 1.00 0.00 C ATOM 230 CG2 ILE B 15 -2.346 8.228 2.474 1.00 0.00 C ATOM 231 CD1 ILE B 15 -3.710 7.021 0.009 1.00 0.00 C ATOM 0 H ILE B 15 -4.265 4.734 2.584 1.00 0.00 H new ATOM 0 HA ILE B 15 -1.902 5.691 1.460 1.00 0.00 H new ATOM 0 HB ILE B 15 -3.769 6.997 3.483 1.00 0.00 H new ATOM 0 HG12 ILE B 15 -4.989 6.225 1.522 1.00 0.00 H new ATOM 0 HG13 ILE B 15 -4.883 7.975 1.516 1.00 0.00 H new ATOM 0 HG21 ILE B 15 -2.952 9.131 2.550 1.00 0.00 H new ATOM 0 HG22 ILE B 15 -1.641 8.194 3.304 1.00 0.00 H new ATOM 0 HG23 ILE B 15 -1.797 8.237 1.532 1.00 0.00 H new ATOM 0 HD11 ILE B 15 -4.513 7.067 -0.726 1.00 0.00 H new ATOM 0 HD12 ILE B 15 -3.042 7.872 -0.129 1.00 0.00 H new ATOM 0 HD13 ILE B 15 -3.150 6.095 -0.123 1.00 0.00 H new ATOM 243 N ARG B 16 -1.838 5.337 4.753 1.00 0.00 N ATOM 244 CA ARG B 16 -0.934 5.280 5.898 1.00 0.00 C ATOM 245 C ARG B 16 0.137 4.212 5.707 1.00 0.00 C ATOM 246 O ARG B 16 1.291 4.417 6.072 1.00 0.00 O ATOM 247 CB ARG B 16 -1.706 5.035 7.201 1.00 0.00 C ATOM 248 CG ARG B 16 -2.524 6.233 7.655 1.00 0.00 C ATOM 249 CD ARG B 16 -2.934 6.115 9.117 1.00 0.00 C ATOM 250 NE ARG B 16 -4.081 5.229 9.324 1.00 0.00 N ATOM 251 CZ ARG B 16 -4.530 4.870 10.530 1.00 0.00 C ATOM 252 NH1 ARG B 16 -3.874 5.245 11.625 1.00 0.00 N ATOM 253 NH2 ARG B 16 -5.628 4.134 10.643 1.00 0.00 N ATOM 0 H ARG B 16 -2.809 5.104 4.963 1.00 0.00 H new ATOM 0 HA ARG B 16 -0.439 6.248 5.969 1.00 0.00 H new ATOM 0 HB2 ARG B 16 -2.370 4.182 7.065 1.00 0.00 H new ATOM 0 HB3 ARG B 16 -1.000 4.768 7.988 1.00 0.00 H new ATOM 0 HG2 ARG B 16 -1.944 7.145 7.512 1.00 0.00 H new ATOM 0 HG3 ARG B 16 -3.415 6.322 7.033 1.00 0.00 H new ATOM 0 HD2 ARG B 16 -2.088 5.745 9.696 1.00 0.00 H new ATOM 0 HD3 ARG B 16 -3.175 7.106 9.501 1.00 0.00 H new ATOM 0 HE ARG B 16 -4.564 4.866 8.502 1.00 0.00 H new ATOM 0 HH11 ARG B 16 -3.027 5.807 11.545 1.00 0.00 H new ATOM 0 HH12 ARG B 16 -4.218 4.970 12.545 1.00 0.00 H new ATOM 0 HH21 ARG B 16 -6.133 3.840 9.807 1.00 0.00 H new ATOM 0 HH22 ARG B 16 -5.967 3.862 11.566 1.00 0.00 H new ATOM 267 N ALA B 17 -0.244 3.082 5.128 1.00 0.00 N ATOM 268 CA ALA B 17 0.701 1.996 4.888 1.00 0.00 C ATOM 269 C ALA B 17 1.770 2.413 3.881 1.00 0.00 C ATOM 270 O ALA B 17 2.931 2.016 3.993 1.00 0.00 O ATOM 271 CB ALA B 17 -0.029 0.757 4.413 1.00 0.00 C ATOM 0 H ALA B 17 -1.196 2.892 4.816 1.00 0.00 H new ATOM 0 HA ALA B 17 1.200 1.764 5.829 1.00 0.00 H new ATOM 0 HB1 ALA B 17 0.689 -0.044 4.238 1.00 0.00 H new ATOM 0 HB2 ALA B 17 -0.745 0.443 5.172 1.00 0.00 H new ATOM 0 HB3 ALA B 17 -0.557 0.979 3.486 1.00 0.00 H new ATOM 277 N VAL B 18 1.379 3.237 2.912 1.00 0.00 N ATOM 278 CA VAL B 18 2.312 3.730 1.909 1.00 0.00 C ATOM 279 C VAL B 18 3.346 4.606 2.596 1.00 0.00 C ATOM 280 O VAL B 18 4.546 4.501 2.342 1.00 0.00 O ATOM 281 CB VAL B 18 1.588 4.534 0.803 1.00 0.00 C ATOM 282 CG1 VAL B 18 2.582 5.144 -0.173 1.00 0.00 C ATOM 283 CG2 VAL B 18 0.598 3.651 0.060 1.00 0.00 C ATOM 0 H VAL B 18 0.423 3.576 2.802 1.00 0.00 H new ATOM 0 HA VAL B 18 2.794 2.878 1.430 1.00 0.00 H new ATOM 0 HB VAL B 18 1.042 5.345 1.285 1.00 0.00 H new ATOM 0 HG11 VAL B 18 2.044 5.703 -0.939 1.00 0.00 H new ATOM 0 HG12 VAL B 18 3.252 5.816 0.363 1.00 0.00 H new ATOM 0 HG13 VAL B 18 3.163 4.351 -0.644 1.00 0.00 H new ATOM 0 HG21 VAL B 18 0.099 4.235 -0.714 1.00 0.00 H new ATOM 0 HG22 VAL B 18 1.128 2.817 -0.400 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -0.144 3.267 0.760 1.00 0.00 H new ATOM 293 N ILE B 19 2.860 5.440 3.503 1.00 0.00 N ATOM 294 CA ILE B 19 3.719 6.320 4.284 1.00 0.00 C ATOM 295 C ILE B 19 4.635 5.470 5.165 1.00 0.00 C ATOM 296 O ILE B 19 5.838 5.720 5.264 1.00 0.00 O ATOM 297 CB ILE B 19 2.890 7.299 5.159 1.00 0.00 C ATOM 298 CG1 ILE B 19 2.375 8.501 4.350 1.00 0.00 C ATOM 299 CG2 ILE B 19 3.729 7.802 6.317 1.00 0.00 C ATOM 300 CD1 ILE B 19 1.794 8.166 2.994 1.00 0.00 C ATOM 0 H ILE B 19 1.867 5.527 3.718 1.00 0.00 H new ATOM 0 HA ILE B 19 4.315 6.922 3.598 1.00 0.00 H new ATOM 0 HB ILE B 19 2.028 6.746 5.532 1.00 0.00 H new ATOM 0 HG12 ILE B 19 1.613 9.013 4.937 1.00 0.00 H new ATOM 0 HG13 ILE B 19 3.197 9.204 4.211 1.00 0.00 H new ATOM 0 HG21 ILE B 19 3.138 8.488 6.924 1.00 0.00 H new ATOM 0 HG22 ILE B 19 4.048 6.958 6.929 1.00 0.00 H new ATOM 0 HG23 ILE B 19 4.606 8.322 5.932 1.00 0.00 H new ATOM 0 HD11 ILE B 19 1.460 9.081 2.505 1.00 0.00 H new ATOM 0 HD12 ILE B 19 2.556 7.684 2.381 1.00 0.00 H new ATOM 0 HD13 ILE B 19 0.947 7.491 3.118 1.00 0.00 H new ATOM 312 N PHE B 20 4.044 4.439 5.766 1.00 0.00 N ATOM 313 CA PHE B 20 4.767 3.498 6.614 1.00 0.00 C ATOM 314 C PHE B 20 5.930 2.883 5.850 1.00 0.00 C ATOM 315 O PHE B 20 6.995 2.643 6.410 1.00 0.00 O ATOM 316 CB PHE B 20 3.833 2.385 7.090 1.00 0.00 C ATOM 317 CG PHE B 20 3.342 2.557 8.495 1.00 0.00 C ATOM 318 CD1 PHE B 20 2.857 3.776 8.939 1.00 0.00 C ATOM 319 CD2 PHE B 20 3.368 1.490 9.375 1.00 0.00 C ATOM 320 CE1 PHE B 20 2.406 3.927 10.235 1.00 0.00 C ATOM 321 CE2 PHE B 20 2.919 1.631 10.670 1.00 0.00 C ATOM 322 CZ PHE B 20 2.438 2.852 11.104 1.00 0.00 C ATOM 0 H PHE B 20 3.049 4.234 5.677 1.00 0.00 H new ATOM 0 HA PHE B 20 5.149 4.042 7.477 1.00 0.00 H new ATOM 0 HB2 PHE B 20 2.975 2.335 6.420 1.00 0.00 H new ATOM 0 HB3 PHE B 20 4.354 1.431 7.013 1.00 0.00 H new ATOM 0 HD1 PHE B 20 2.831 4.618 8.263 1.00 0.00 H new ATOM 0 HD2 PHE B 20 3.745 0.534 9.043 1.00 0.00 H new ATOM 0 HE1 PHE B 20 2.029 4.882 10.569 1.00 0.00 H new ATOM 0 HE2 PHE B 20 2.943 0.788 11.345 1.00 0.00 H new ATOM 0 HZ PHE B 20 2.088 2.966 12.119 1.00 0.00 H new ATOM 332 N THR B 21 5.708 2.649 4.563 1.00 0.00 N ATOM 333 CA THR B 21 6.724 2.080 3.694 1.00 0.00 C ATOM 334 C THR B 21 7.947 3.002 3.629 1.00 0.00 C ATOM 335 O THR B 21 9.086 2.542 3.584 1.00 0.00 O ATOM 336 CB THR B 21 6.154 1.839 2.282 1.00 0.00 C ATOM 337 OG1 THR B 21 5.019 0.964 2.362 1.00 0.00 O ATOM 338 CG2 THR B 21 7.202 1.233 1.361 1.00 0.00 C ATOM 0 H THR B 21 4.823 2.848 4.096 1.00 0.00 H new ATOM 0 HA THR B 21 7.035 1.120 4.107 1.00 0.00 H new ATOM 0 HB THR B 21 5.851 2.801 1.868 1.00 0.00 H new ATOM 0 HG1 THR B 21 4.303 1.403 2.867 1.00 0.00 H new ATOM 0 HG21 THR B 21 6.770 1.075 0.373 1.00 0.00 H new ATOM 0 HG22 THR B 21 8.052 1.911 1.281 1.00 0.00 H new ATOM 0 HG23 THR B 21 7.536 0.279 1.768 1.00 0.00 H new ATOM 346 N CYS B 22 7.696 4.307 3.662 1.00 0.00 N ATOM 347 CA CYS B 22 8.764 5.300 3.645 1.00 0.00 C ATOM 348 C CYS B 22 9.445 5.382 5.010 1.00 0.00 C ATOM 349 O CYS B 22 10.489 6.013 5.157 1.00 0.00 O ATOM 350 CB CYS B 22 8.218 6.673 3.251 1.00 0.00 C ATOM 351 SG CYS B 22 8.143 6.968 1.453 1.00 0.00 S ATOM 0 H CYS B 22 6.757 4.703 3.701 1.00 0.00 H new ATOM 0 HA CYS B 22 9.501 4.990 2.904 1.00 0.00 H new ATOM 0 HB2 CYS B 22 7.217 6.785 3.667 1.00 0.00 H new ATOM 0 HB3 CYS B 22 8.841 7.442 3.707 1.00 0.00 H new ATOM 356 N GLY B 23 8.838 4.735 6.001 1.00 0.00 N ATOM 357 CA GLY B 23 9.380 4.724 7.349 1.00 0.00 C ATOM 358 C GLY B 23 9.401 6.095 7.989 1.00 0.00 C ATOM 359 O GLY B 23 10.269 6.385 8.809 1.00 0.00 O ATOM 0 H GLY B 23 7.969 4.212 5.892 1.00 0.00 H new ATOM 0 HA2 GLY B 23 8.788 4.050 7.967 1.00 0.00 H new ATOM 0 HA3 GLY B 23 10.394 4.325 7.324 1.00 0.00 H new ATOM 363 N GLY B 24 8.439 6.934 7.610 1.00 0.00 N ATOM 364 CA GLY B 24 8.348 8.279 8.154 1.00 0.00 C ATOM 365 C GLY B 24 9.627 9.083 7.963 1.00 0.00 C ATOM 366 O GLY B 24 9.937 9.972 8.753 1.00 0.00 O ATOM 0 H GLY B 24 7.715 6.703 6.930 1.00 0.00 H new ATOM 0 HA2 GLY B 24 7.520 8.803 7.676 1.00 0.00 H new ATOM 0 HA3 GLY B 24 8.117 8.220 9.218 1.00 0.00 H new ATOM 370 N SER B 25 10.372 8.761 6.914 1.00 0.00 N ATOM 371 CA SER B 25 11.628 9.439 6.619 1.00 0.00 C ATOM 372 C SER B 25 11.412 10.618 5.676 1.00 0.00 C ATOM 373 O SER B 25 12.303 10.990 4.911 1.00 0.00 O ATOM 374 CB SER B 25 12.585 8.447 5.984 1.00 0.00 C ATOM 375 OG SER B 25 12.790 7.328 6.831 1.00 0.00 O ATOM 0 H SER B 25 10.126 8.029 6.248 1.00 0.00 H new ATOM 0 HA SER B 25 12.044 9.825 7.550 1.00 0.00 H new ATOM 0 HB2 SER B 25 12.187 8.114 5.025 1.00 0.00 H new ATOM 0 HB3 SER B 25 13.539 8.934 5.781 1.00 0.00 H new ATOM 0 HG SER B 25 12.168 6.612 6.584 1.00 0.00 H new ATOM 381 N ARG B 26 10.227 11.194 5.739 1.00 0.00 N ATOM 382 CA ARG B 26 9.864 12.329 4.899 1.00 0.00 C ATOM 383 C ARG B 26 8.469 12.800 5.263 1.00 0.00 C ATOM 384 O ARG B 26 8.179 13.994 5.271 1.00 0.00 O ATOM 385 CB ARG B 26 9.899 11.937 3.420 1.00 0.00 C ATOM 386 CG ARG B 26 9.673 13.098 2.466 1.00 0.00 C ATOM 387 CD ARG B 26 9.558 12.607 1.035 1.00 0.00 C ATOM 388 NE ARG B 26 8.432 11.688 0.871 1.00 0.00 N ATOM 389 CZ ARG B 26 8.234 10.928 -0.202 1.00 0.00 C ATOM 390 NH1 ARG B 26 9.093 10.956 -1.216 1.00 0.00 N ATOM 391 NH2 ARG B 26 7.178 10.133 -0.259 1.00 0.00 N ATOM 0 H ARG B 26 9.486 10.892 6.372 1.00 0.00 H new ATOM 0 HA ARG B 26 10.582 13.132 5.066 1.00 0.00 H new ATOM 0 HB2 ARG B 26 10.864 11.481 3.199 1.00 0.00 H new ATOM 0 HB3 ARG B 26 9.138 11.178 3.238 1.00 0.00 H new ATOM 0 HG2 ARG B 26 8.765 13.632 2.746 1.00 0.00 H new ATOM 0 HG3 ARG B 26 10.498 13.806 2.547 1.00 0.00 H new ATOM 0 HD2 ARG B 26 9.434 13.459 0.366 1.00 0.00 H new ATOM 0 HD3 ARG B 26 10.482 12.107 0.746 1.00 0.00 H new ATOM 0 HE ARG B 26 7.754 11.626 1.630 1.00 0.00 H new ATOM 0 HH11 ARG B 26 9.911 11.564 -1.175 1.00 0.00 H new ATOM 0 HH12 ARG B 26 8.934 10.370 -2.035 1.00 0.00 H new ATOM 0 HH21 ARG B 26 6.519 10.104 0.519 1.00 0.00 H new ATOM 0 HH22 ARG B 26 7.023 9.549 -1.081 1.00 0.00 H new ATOM 405 N TRP B 27 7.620 11.833 5.558 1.00 0.00 N ATOM 406 CA TRP B 27 6.243 12.081 5.926 1.00 0.00 C ATOM 407 C TRP B 27 5.702 10.845 6.620 1.00 0.00 C ATOM 408 O TRP B 27 6.388 9.799 6.539 1.00 0.00 O ATOM 409 CB TRP B 27 5.393 12.422 4.690 1.00 0.00 C ATOM 410 CG TRP B 27 5.356 11.352 3.625 1.00 0.00 C ATOM 411 CD1 TRP B 27 6.164 10.251 3.509 1.00 0.00 C ATOM 412 CD2 TRP B 27 4.437 11.286 2.527 1.00 0.00 C ATOM 413 NE1 TRP B 27 5.806 9.516 2.404 1.00 0.00 N ATOM 414 CE2 TRP B 27 4.744 10.128 1.790 1.00 0.00 C ATOM 415 CE3 TRP B 27 3.382 12.097 2.098 1.00 0.00 C ATOM 416 CZ2 TRP B 27 4.035 9.762 0.649 1.00 0.00 C ATOM 417 CZ3 TRP B 27 2.677 11.731 0.966 1.00 0.00 C ATOM 418 CH2 TRP B 27 3.006 10.571 0.253 1.00 0.00 C ATOM 419 OXT TRP B 27 4.623 10.922 7.234 1.00 0.00 O ATOM 0 H TRP B 27 7.872 10.845 5.548 1.00 0.00 H new ATOM 0 HA TRP B 27 6.195 12.937 6.599 1.00 0.00 H new ATOM 0 HB2 TRP B 27 4.373 12.626 5.015 1.00 0.00 H new ATOM 0 HB3 TRP B 27 5.776 13.341 4.247 1.00 0.00 H new ATOM 0 HD1 TRP B 27 6.965 9.998 4.187 1.00 0.00 H new ATOM 0 HE1 TRP B 27 6.257 8.656 2.092 1.00 0.00 H new ATOM 0 HE3 TRP B 27 3.122 12.994 2.641 1.00 0.00 H new ATOM 0 HZ2 TRP B 27 4.289 8.870 0.096 1.00 0.00 H new ATOM 0 HZ3 TRP B 27 1.860 12.350 0.626 1.00 0.00 H new ATOM 0 HH2 TRP B 27 2.436 10.310 -0.627 1.00 0.00 H new ATOM 445 N ASP A 5 -4.621 -2.547 -10.091 1.00 0.00 N ATOM 446 CA ASP A 5 -4.534 -3.833 -9.415 1.00 0.00 C ATOM 447 C ASP A 5 -3.826 -3.692 -8.065 1.00 0.00 C ATOM 448 O ASP A 5 -4.064 -4.468 -7.141 1.00 0.00 O ATOM 449 CB ASP A 5 -3.812 -4.847 -10.295 1.00 0.00 C ATOM 450 CG ASP A 5 -2.357 -4.481 -10.542 1.00 0.00 C ATOM 451 OD1 ASP A 5 -2.098 -3.347 -10.992 1.00 0.00 O ATOM 452 OD2 ASP A 5 -1.477 -5.328 -10.280 1.00 0.00 O ATOM 0 HA ASP A 5 -5.547 -4.192 -9.230 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -3.860 -5.829 -9.825 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -4.330 -4.926 -11.251 1.00 0.00 H new ATOM 457 N LEU A 6 -2.958 -2.696 -7.961 1.00 0.00 N ATOM 458 CA LEU A 6 -2.221 -2.446 -6.733 1.00 0.00 C ATOM 459 C LEU A 6 -3.059 -1.656 -5.719 1.00 0.00 C ATOM 460 O LEU A 6 -3.339 -2.142 -4.628 1.00 0.00 O ATOM 461 CB LEU A 6 -0.921 -1.698 -7.053 1.00 0.00 C ATOM 462 CG LEU A 6 -0.119 -1.199 -5.847 1.00 0.00 C ATOM 463 CD1 LEU A 6 0.141 -2.326 -4.859 1.00 0.00 C ATOM 464 CD2 LEU A 6 1.195 -0.590 -6.310 1.00 0.00 C ATOM 0 H LEU A 6 -2.747 -2.045 -8.717 1.00 0.00 H new ATOM 0 HA LEU A 6 -1.983 -3.408 -6.279 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -0.282 -2.356 -7.642 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.163 -0.842 -7.683 1.00 0.00 H new ATOM 0 HG LEU A 6 -0.706 -0.434 -5.339 1.00 0.00 H new ATOM 0 HD11 LEU A 6 0.712 -1.944 -4.013 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -0.809 -2.726 -4.505 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.707 -3.117 -5.351 1.00 0.00 H new ATOM 0 HD21 LEU A 6 1.758 -0.238 -5.445 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.778 -1.343 -6.841 1.00 0.00 H new ATOM 0 HD23 LEU A 6 0.993 0.248 -6.977 1.00 0.00 H new ATOM 476 N GLN A 7 -3.438 -0.434 -6.079 1.00 0.00 N ATOM 477 CA GLN A 7 -4.219 0.424 -5.184 1.00 0.00 C ATOM 478 C GLN A 7 -5.686 0.009 -5.127 1.00 0.00 C ATOM 479 O GLN A 7 -6.231 -0.267 -4.058 1.00 0.00 O ATOM 480 CB GLN A 7 -4.133 1.879 -5.648 1.00 0.00 C ATOM 481 CG GLN A 7 -4.965 2.834 -4.809 1.00 0.00 C ATOM 482 CD GLN A 7 -5.048 4.223 -5.408 1.00 0.00 C ATOM 483 OE1 GLN A 7 -4.456 5.196 -4.734 1.00 0.00 O flip ATOM 484 NE2 GLN A 7 -5.636 4.420 -6.466 1.00 0.00 N flip ATOM 0 H GLN A 7 -3.219 -0.013 -6.982 1.00 0.00 H new ATOM 0 HA GLN A 7 -3.795 0.317 -4.186 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -3.091 2.199 -5.622 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -4.460 1.941 -6.686 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -5.971 2.430 -4.698 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -4.536 2.900 -3.809 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -6.080 3.643 -6.955 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -5.681 5.361 -6.857 1.00 0.00 H new ATOM 493 N THR A 8 -6.311 -0.009 -6.288 1.00 0.00 N ATOM 494 CA THR A 8 -7.716 -0.353 -6.426 1.00 0.00 C ATOM 495 C THR A 8 -8.032 -1.739 -5.856 1.00 0.00 C ATOM 496 O THR A 8 -8.997 -1.904 -5.109 1.00 0.00 O ATOM 497 CB THR A 8 -8.104 -0.290 -7.916 1.00 0.00 C ATOM 498 OG1 THR A 8 -7.834 1.024 -8.423 1.00 0.00 O ATOM 499 CG2 THR A 8 -9.558 -0.637 -8.147 1.00 0.00 C ATOM 0 H THR A 8 -5.855 0.217 -7.172 1.00 0.00 H new ATOM 0 HA THR A 8 -8.300 0.367 -5.852 1.00 0.00 H new ATOM 0 HB THR A 8 -7.506 -1.032 -8.445 1.00 0.00 H new ATOM 0 HG1 THR A 8 -8.079 1.065 -9.371 1.00 0.00 H new ATOM 0 HG21 THR A 8 -9.781 -0.578 -9.212 1.00 0.00 H new ATOM 0 HG22 THR A 8 -9.752 -1.649 -7.791 1.00 0.00 H new ATOM 0 HG23 THR A 8 -10.190 0.066 -7.604 1.00 0.00 H new ATOM 507 N LEU A 9 -7.225 -2.732 -6.201 1.00 0.00 N ATOM 508 CA LEU A 9 -7.449 -4.089 -5.714 1.00 0.00 C ATOM 509 C LEU A 9 -6.659 -4.376 -4.437 1.00 0.00 C ATOM 510 O LEU A 9 -6.342 -5.531 -4.147 1.00 0.00 O ATOM 511 CB LEU A 9 -7.096 -5.125 -6.789 1.00 0.00 C ATOM 512 CG LEU A 9 -8.139 -5.328 -7.895 1.00 0.00 C ATOM 513 CD1 LEU A 9 -8.200 -4.124 -8.824 1.00 0.00 C ATOM 514 CD2 LEU A 9 -7.835 -6.592 -8.683 1.00 0.00 C ATOM 0 H LEU A 9 -6.415 -2.627 -6.812 1.00 0.00 H new ATOM 0 HA LEU A 9 -8.510 -4.168 -5.479 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -6.155 -4.831 -7.254 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -6.924 -6.083 -6.299 1.00 0.00 H new ATOM 0 HG LEU A 9 -9.115 -5.435 -7.421 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -8.948 -4.298 -9.597 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -8.470 -3.236 -8.252 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -7.226 -3.974 -9.289 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -8.584 -6.723 -9.464 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -6.848 -6.509 -9.137 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -7.855 -7.452 -8.013 1.00 0.00 H new ATOM 526 N CYS A 10 -6.360 -3.340 -3.662 1.00 0.00 N ATOM 527 CA CYS A 10 -5.623 -3.521 -2.415 1.00 0.00 C ATOM 528 C CYS A 10 -6.494 -4.254 -1.402 1.00 0.00 C ATOM 529 O CYS A 10 -6.021 -5.111 -0.653 1.00 0.00 O ATOM 530 CB CYS A 10 -5.175 -2.178 -1.838 1.00 0.00 C ATOM 531 SG CYS A 10 -3.929 -2.323 -0.522 1.00 0.00 S ATOM 0 H CYS A 10 -6.613 -2.374 -3.871 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.733 -4.113 -2.628 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.770 -1.564 -2.643 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -6.046 -1.654 -1.445 1.00 0.00 H new ATOM 536 N CYS A 11 -7.775 -3.915 -1.398 1.00 0.00 N ATOM 537 CA CYS A 11 -8.738 -4.534 -0.499 1.00 0.00 C ATOM 538 C CYS A 11 -9.054 -5.959 -0.954 1.00 0.00 C ATOM 539 O CYS A 11 -9.524 -6.786 -0.172 1.00 0.00 O ATOM 540 CB CYS A 11 -10.023 -3.702 -0.452 1.00 0.00 C ATOM 541 SG CYS A 11 -9.778 -1.976 0.072 1.00 0.00 S ATOM 0 H CYS A 11 -8.174 -3.207 -2.014 1.00 0.00 H new ATOM 0 HA CYS A 11 -8.304 -4.575 0.500 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -10.482 -3.708 -1.441 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -10.727 -4.180 0.229 1.00 0.00 H new ATOM 546 N THR A 12 -8.816 -6.225 -2.232 1.00 0.00 N ATOM 547 CA THR A 12 -9.092 -7.529 -2.819 1.00 0.00 C ATOM 548 C THR A 12 -7.925 -8.507 -2.667 1.00 0.00 C ATOM 549 O THR A 12 -8.110 -9.633 -2.211 1.00 0.00 O ATOM 550 CB THR A 12 -9.387 -7.380 -4.316 1.00 0.00 C ATOM 551 OG1 THR A 12 -10.120 -6.167 -4.547 1.00 0.00 O ATOM 552 CG2 THR A 12 -10.183 -8.567 -4.839 1.00 0.00 C ATOM 0 H THR A 12 -8.428 -5.547 -2.888 1.00 0.00 H new ATOM 0 HA THR A 12 -9.952 -7.929 -2.282 1.00 0.00 H new ATOM 0 HB THR A 12 -8.437 -7.343 -4.849 1.00 0.00 H new ATOM 0 HG1 THR A 12 -10.305 -6.074 -5.505 1.00 0.00 H new ATOM 0 HG21 THR A 12 -10.378 -8.434 -5.903 1.00 0.00 H new ATOM 0 HG22 THR A 12 -9.613 -9.483 -4.686 1.00 0.00 H new ATOM 0 HG23 THR A 12 -11.130 -8.635 -4.303 1.00 0.00 H new ATOM 560 N ASP A 13 -6.736 -8.084 -3.081 1.00 0.00 N ATOM 561 CA ASP A 13 -5.555 -8.936 -3.019 1.00 0.00 C ATOM 562 C ASP A 13 -4.792 -8.723 -1.723 1.00 0.00 C ATOM 563 O ASP A 13 -4.699 -9.620 -0.884 1.00 0.00 O ATOM 564 CB ASP A 13 -4.654 -8.647 -4.228 1.00 0.00 C ATOM 565 CG ASP A 13 -3.238 -9.173 -4.070 1.00 0.00 C ATOM 566 OD1 ASP A 13 -3.061 -10.386 -3.864 1.00 0.00 O ATOM 567 OD2 ASP A 13 -2.293 -8.363 -4.164 1.00 0.00 O ATOM 0 H ASP A 13 -6.565 -7.154 -3.464 1.00 0.00 H new ATOM 0 HA ASP A 13 -5.873 -9.978 -3.045 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -5.100 -9.091 -5.118 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -4.616 -7.570 -4.394 1.00 0.00 H new ATOM 572 N GLY A 14 -4.265 -7.527 -1.558 1.00 0.00 N ATOM 573 CA GLY A 14 -3.513 -7.199 -0.367 1.00 0.00 C ATOM 574 C GLY A 14 -2.181 -6.578 -0.718 1.00 0.00 C ATOM 575 O GLY A 14 -1.323 -7.230 -1.312 1.00 0.00 O ATOM 0 H GLY A 14 -4.344 -6.767 -2.234 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -4.088 -6.509 0.251 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -3.353 -8.100 0.225 1.00 0.00 H new ATOM 579 N CYS A 15 -2.021 -5.316 -0.369 1.00 0.00 N ATOM 580 CA CYS A 15 -0.802 -4.578 -0.666 1.00 0.00 C ATOM 581 C CYS A 15 0.405 -5.082 0.109 1.00 0.00 C ATOM 582 O CYS A 15 0.297 -5.535 1.251 1.00 0.00 O ATOM 583 CB CYS A 15 -1.006 -3.096 -0.389 1.00 0.00 C ATOM 584 SG CYS A 15 -2.169 -2.283 -1.525 1.00 0.00 S ATOM 0 H CYS A 15 -2.728 -4.772 0.127 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.592 -4.738 -1.724 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.367 -2.974 0.632 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.042 -2.590 -0.449 1.00 0.00 H new ATOM 589 N SER A 16 1.554 -4.977 -0.535 1.00 0.00 N ATOM 590 CA SER A 16 2.815 -5.384 0.041 1.00 0.00 C ATOM 591 C SER A 16 3.748 -4.177 0.095 1.00 0.00 C ATOM 592 O SER A 16 3.672 -3.296 -0.763 1.00 0.00 O ATOM 593 CB SER A 16 3.428 -6.508 -0.795 1.00 0.00 C ATOM 594 OG SER A 16 2.498 -7.566 -0.980 1.00 0.00 O ATOM 0 H SER A 16 1.634 -4.603 -1.481 1.00 0.00 H new ATOM 0 HA SER A 16 2.660 -5.759 1.053 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.739 -6.118 -1.764 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.323 -6.887 -0.302 1.00 0.00 H new ATOM 0 HG SER A 16 2.561 -8.192 -0.228 1.00 0.00 H new ATOM 600 N MET A 17 4.601 -4.132 1.112 1.00 0.00 N ATOM 601 CA MET A 17 5.537 -3.020 1.299 1.00 0.00 C ATOM 602 C MET A 17 6.373 -2.773 0.042 1.00 0.00 C ATOM 603 O MET A 17 6.640 -1.627 -0.318 1.00 0.00 O ATOM 604 CB MET A 17 6.449 -3.298 2.499 1.00 0.00 C ATOM 605 CG MET A 17 7.465 -2.198 2.771 1.00 0.00 C ATOM 606 SD MET A 17 8.575 -2.603 4.134 1.00 0.00 S ATOM 607 CE MET A 17 9.424 -4.034 3.467 1.00 0.00 C ATOM 0 H MET A 17 4.667 -4.857 1.827 1.00 0.00 H new ATOM 0 HA MET A 17 4.955 -2.119 1.492 1.00 0.00 H new ATOM 0 HB2 MET A 17 5.832 -3.437 3.387 1.00 0.00 H new ATOM 0 HB3 MET A 17 6.980 -4.235 2.330 1.00 0.00 H new ATOM 0 HG2 MET A 17 8.052 -2.019 1.870 1.00 0.00 H new ATOM 0 HG3 MET A 17 6.939 -1.271 2.998 1.00 0.00 H new ATOM 0 HE1 MET A 17 10.375 -4.165 3.982 1.00 0.00 H new ATOM 0 HE2 MET A 17 8.808 -4.922 3.610 1.00 0.00 H new ATOM 0 HE3 MET A 17 9.605 -3.886 2.402 1.00 0.00 H new ATOM 617 N THR A 18 6.770 -3.849 -0.625 1.00 0.00 N ATOM 618 CA THR A 18 7.565 -3.755 -1.845 1.00 0.00 C ATOM 619 C THR A 18 6.845 -2.947 -2.925 1.00 0.00 C ATOM 620 O THR A 18 7.423 -2.042 -3.528 1.00 0.00 O ATOM 621 CB THR A 18 7.885 -5.159 -2.383 1.00 0.00 C ATOM 622 OG1 THR A 18 6.876 -6.082 -1.943 1.00 0.00 O ATOM 623 CG2 THR A 18 9.254 -5.626 -1.908 1.00 0.00 C ATOM 0 H THR A 18 6.553 -4.804 -0.340 1.00 0.00 H new ATOM 0 HA THR A 18 8.492 -3.240 -1.592 1.00 0.00 H new ATOM 0 HB THR A 18 7.898 -5.119 -3.472 1.00 0.00 H new ATOM 0 HG1 THR A 18 7.079 -6.977 -2.287 1.00 0.00 H new ATOM 0 HG21 THR A 18 9.456 -6.622 -2.303 1.00 0.00 H new ATOM 0 HG22 THR A 18 10.018 -4.934 -2.262 1.00 0.00 H new ATOM 0 HG23 THR A 18 9.270 -5.657 -0.819 1.00 0.00 H new ATOM 631 N ASP A 19 5.581 -3.275 -3.156 1.00 0.00 N ATOM 632 CA ASP A 19 4.770 -2.586 -4.154 1.00 0.00 C ATOM 633 C ASP A 19 4.561 -1.132 -3.752 1.00 0.00 C ATOM 634 O ASP A 19 4.634 -0.220 -4.577 1.00 0.00 O ATOM 635 CB ASP A 19 3.402 -3.262 -4.301 1.00 0.00 C ATOM 636 CG ASP A 19 3.482 -4.729 -4.683 1.00 0.00 C ATOM 637 OD1 ASP A 19 4.102 -5.510 -3.933 1.00 0.00 O ATOM 638 OD2 ASP A 19 2.884 -5.112 -5.715 1.00 0.00 O ATOM 0 H ASP A 19 5.091 -4.020 -2.662 1.00 0.00 H new ATOM 0 HA ASP A 19 5.299 -2.632 -5.106 1.00 0.00 H new ATOM 0 HB2 ASP A 19 2.859 -3.170 -3.361 1.00 0.00 H new ATOM 0 HB3 ASP A 19 2.824 -2.730 -5.057 1.00 0.00 H new ATOM 643 N LEU A 20 4.293 -0.931 -2.468 1.00 0.00 N ATOM 644 CA LEU A 20 4.054 0.398 -1.914 1.00 0.00 C ATOM 645 C LEU A 20 5.290 1.286 -2.003 1.00 0.00 C ATOM 646 O LEU A 20 5.172 2.511 -2.029 1.00 0.00 O ATOM 647 CB LEU A 20 3.581 0.291 -0.463 1.00 0.00 C ATOM 648 CG LEU A 20 2.064 0.212 -0.271 1.00 0.00 C ATOM 649 CD1 LEU A 20 1.451 -0.849 -1.169 1.00 0.00 C ATOM 650 CD2 LEU A 20 1.730 -0.074 1.183 1.00 0.00 C ATOM 0 H LEU A 20 4.235 -1.683 -1.781 1.00 0.00 H new ATOM 0 HA LEU A 20 3.273 0.865 -2.513 1.00 0.00 H new ATOM 0 HB2 LEU A 20 4.033 -0.594 -0.016 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.956 1.154 0.088 1.00 0.00 H new ATOM 0 HG LEU A 20 1.640 1.177 -0.549 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.373 -0.882 -1.010 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.657 -0.607 -2.212 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.882 -1.821 -0.930 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.648 -0.127 1.304 1.00 0.00 H new ATOM 0 HD22 LEU A 20 2.175 -1.024 1.479 1.00 0.00 H new ATOM 0 HD23 LEU A 20 2.126 0.724 1.811 1.00 0.00 H new ATOM 662 N SER A 21 6.468 0.671 -2.056 1.00 0.00 N ATOM 663 CA SER A 21 7.720 1.418 -2.150 1.00 0.00 C ATOM 664 C SER A 21 7.700 2.342 -3.365 1.00 0.00 C ATOM 665 O SER A 21 8.178 3.475 -3.307 1.00 0.00 O ATOM 666 CB SER A 21 8.910 0.458 -2.237 1.00 0.00 C ATOM 667 OG SER A 21 8.952 -0.410 -1.116 1.00 0.00 O ATOM 0 H SER A 21 6.583 -0.342 -2.036 1.00 0.00 H new ATOM 0 HA SER A 21 7.826 2.026 -1.251 1.00 0.00 H new ATOM 0 HB2 SER A 21 8.841 -0.129 -3.153 1.00 0.00 H new ATOM 0 HB3 SER A 21 9.837 1.028 -2.294 1.00 0.00 H new ATOM 0 HG SER A 21 8.075 -0.831 -0.995 1.00 0.00 H new ATOM 673 N ALA A 22 7.123 1.852 -4.458 1.00 0.00 N ATOM 674 CA ALA A 22 7.016 2.625 -5.686 1.00 0.00 C ATOM 675 C ALA A 22 6.000 3.753 -5.535 1.00 0.00 C ATOM 676 O ALA A 22 6.174 4.835 -6.092 1.00 0.00 O ATOM 677 CB ALA A 22 6.637 1.720 -6.847 1.00 0.00 C ATOM 0 H ALA A 22 6.721 0.917 -4.516 1.00 0.00 H new ATOM 0 HA ALA A 22 7.988 3.072 -5.893 1.00 0.00 H new ATOM 0 HB1 ALA A 22 6.560 2.311 -7.759 1.00 0.00 H new ATOM 0 HB2 ALA A 22 7.401 0.953 -6.975 1.00 0.00 H new ATOM 0 HB3 ALA A 22 5.678 1.246 -6.640 1.00 0.00 H new ATOM 683 N LEU A 23 4.938 3.491 -4.778 1.00 0.00 N ATOM 684 CA LEU A 23 3.889 4.482 -4.556 1.00 0.00 C ATOM 685 C LEU A 23 4.383 5.615 -3.661 1.00 0.00 C ATOM 686 O LEU A 23 4.114 6.786 -3.925 1.00 0.00 O ATOM 687 CB LEU A 23 2.650 3.827 -3.940 1.00 0.00 C ATOM 688 CG LEU A 23 1.939 2.807 -4.834 1.00 0.00 C ATOM 689 CD1 LEU A 23 0.757 2.194 -4.105 1.00 0.00 C ATOM 690 CD2 LEU A 23 1.480 3.457 -6.133 1.00 0.00 C ATOM 0 H LEU A 23 4.781 2.600 -4.307 1.00 0.00 H new ATOM 0 HA LEU A 23 3.620 4.903 -5.524 1.00 0.00 H new ATOM 0 HB2 LEU A 23 2.943 3.333 -3.014 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.940 4.610 -3.673 1.00 0.00 H new ATOM 0 HG LEU A 23 2.647 2.015 -5.077 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.263 1.472 -4.755 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.107 1.691 -3.203 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.051 2.978 -3.832 1.00 0.00 H new ATOM 0 HD21 LEU A 23 0.977 2.715 -6.753 1.00 0.00 H new ATOM 0 HD22 LEU A 23 0.790 4.270 -5.909 1.00 0.00 H new ATOM 0 HD23 LEU A 23 2.344 3.852 -6.668 1.00 0.00 H new ATOM 702 N CYS A 24 5.112 5.264 -2.607 1.00 0.00 N ATOM 703 CA CYS A 24 5.644 6.265 -1.691 1.00 0.00 C ATOM 704 C CYS A 24 6.792 7.022 -2.357 1.00 0.00 C ATOM 705 O CYS A 24 7.067 8.176 -2.027 1.00 0.00 O ATOM 706 CB CYS A 24 6.126 5.619 -0.391 1.00 0.00 C ATOM 707 SG CYS A 24 6.174 6.783 1.013 1.00 0.00 S ATOM 0 H CYS A 24 5.347 4.301 -2.367 1.00 0.00 H new ATOM 0 HA CYS A 24 4.845 6.964 -1.447 1.00 0.00 H new ATOM 0 HB2 CYS A 24 5.470 4.785 -0.142 1.00 0.00 H new ATOM 0 HB3 CYS A 24 7.122 5.205 -0.546 1.00 0.00 H new