USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 337 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 LYS NZ :NH3+ 145:sc= 2.47 (180deg=-0.0723) USER MOD Set 1.2: A 21 SER OG : rot 54:sc= -1.11! USER MOD Single : A 1 ASP N :NH3+ -171:sc= 0.865 (180deg=0.744) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot -83:sc= 0.777 USER MOD Single : A 9 SER OG : rot 89:sc= 0.219 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 81:sc= 1.01 USER MOD Single : A 18 SER OG : rot 100:sc= 1.41 USER MOD Single : A 22 SER OG : rot 65:sc= 0.737 USER MOD Single : B 21 THR OG1 : rot 13:sc= 0.363 USER MOD Single : B 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 82 N GLY B 6 1.542 -8.020 -2.640 1.00 0.00 N ATOM 83 CA GLY B 6 0.515 -8.909 -3.152 1.00 0.00 C ATOM 84 C GLY B 6 -0.173 -9.659 -2.039 1.00 0.00 C ATOM 85 O GLY B 6 -0.242 -10.885 -2.060 1.00 0.00 O ATOM 0 HA2 GLY B 6 -0.221 -8.332 -3.712 1.00 0.00 H new ATOM 0 HA3 GLY B 6 0.961 -9.619 -3.849 1.00 0.00 H new ATOM 89 N VAL B 7 -0.678 -8.918 -1.059 1.00 0.00 N ATOM 90 CA VAL B 7 -1.360 -9.518 0.088 1.00 0.00 C ATOM 91 C VAL B 7 -2.428 -8.574 0.617 1.00 0.00 C ATOM 92 O VAL B 7 -2.765 -7.591 -0.034 1.00 0.00 O ATOM 93 CB VAL B 7 -0.382 -9.856 1.248 1.00 0.00 C ATOM 94 CG1 VAL B 7 0.560 -10.991 0.878 1.00 0.00 C ATOM 95 CG2 VAL B 7 0.407 -8.622 1.661 1.00 0.00 C ATOM 0 H VAL B 7 -0.629 -7.899 -1.033 1.00 0.00 H new ATOM 0 HA VAL B 7 -1.808 -10.446 -0.266 1.00 0.00 H new ATOM 0 HB VAL B 7 -0.982 -10.189 2.095 1.00 0.00 H new ATOM 0 HG11 VAL B 7 1.228 -11.197 1.715 1.00 0.00 H new ATOM 0 HG12 VAL B 7 -0.020 -11.885 0.648 1.00 0.00 H new ATOM 0 HG13 VAL B 7 1.149 -10.706 0.006 1.00 0.00 H new ATOM 0 HG21 VAL B 7 1.086 -8.879 2.474 1.00 0.00 H new ATOM 0 HG22 VAL B 7 0.982 -8.256 0.810 1.00 0.00 H new ATOM 0 HG23 VAL B 7 -0.281 -7.845 1.995 1.00 0.00 H new ATOM 105 N ARG B 8 -2.947 -8.867 1.801 1.00 0.00 N ATOM 106 CA ARG B 8 -3.961 -8.032 2.411 1.00 0.00 C ATOM 107 C ARG B 8 -3.309 -6.904 3.194 1.00 0.00 C ATOM 108 O ARG B 8 -2.469 -7.137 4.061 1.00 0.00 O ATOM 109 CB ARG B 8 -4.852 -8.854 3.340 1.00 0.00 C ATOM 110 CG ARG B 8 -5.402 -10.117 2.695 1.00 0.00 C ATOM 111 CD ARG B 8 -6.279 -10.907 3.652 1.00 0.00 C ATOM 112 NE ARG B 8 -7.451 -10.147 4.088 1.00 0.00 N ATOM 113 CZ ARG B 8 -8.418 -10.638 4.860 1.00 0.00 C ATOM 114 NH1 ARG B 8 -8.372 -11.902 5.271 1.00 0.00 N ATOM 115 NH2 ARG B 8 -9.432 -9.861 5.217 1.00 0.00 N ATOM 0 H ARG B 8 -2.679 -9.680 2.356 1.00 0.00 H new ATOM 0 HA ARG B 8 -4.578 -7.611 1.617 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -4.282 -9.128 4.228 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -5.684 -8.234 3.674 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -5.979 -9.851 1.810 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -4.575 -10.743 2.360 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -6.605 -11.827 3.167 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -5.692 -11.197 4.524 1.00 0.00 H new ATOM 0 HE ARG B 8 -7.532 -9.178 3.780 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -7.593 -12.500 4.995 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -9.115 -12.273 5.862 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -9.468 -8.892 4.900 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -10.175 -10.232 5.808 1.00 0.00 H new ATOM 129 N LEU B 9 -3.714 -5.694 2.884 1.00 0.00 N ATOM 130 CA LEU B 9 -3.193 -4.499 3.556 1.00 0.00 C ATOM 131 C LEU B 9 -4.328 -3.752 4.248 1.00 0.00 C ATOM 132 O LEU B 9 -5.267 -3.305 3.595 1.00 0.00 O ATOM 133 CB LEU B 9 -2.496 -3.553 2.562 1.00 0.00 C ATOM 134 CG LEU B 9 -1.159 -4.031 1.978 1.00 0.00 C ATOM 135 CD1 LEU B 9 -0.296 -4.681 3.047 1.00 0.00 C ATOM 136 CD2 LEU B 9 -1.378 -4.975 0.807 1.00 0.00 C ATOM 0 H LEU B 9 -4.410 -5.498 2.164 1.00 0.00 H new ATOM 0 HA LEU B 9 -2.460 -4.827 4.293 1.00 0.00 H new ATOM 0 HB2 LEU B 9 -3.180 -3.364 1.735 1.00 0.00 H new ATOM 0 HB3 LEU B 9 -2.328 -2.599 3.061 1.00 0.00 H new ATOM 0 HG LEU B 9 -0.628 -3.155 1.606 1.00 0.00 H new ATOM 0 HD11 LEU B 9 0.645 -5.010 2.605 1.00 0.00 H new ATOM 0 HD12 LEU B 9 -0.092 -3.960 3.838 1.00 0.00 H new ATOM 0 HD13 LEU B 9 -0.820 -5.540 3.465 1.00 0.00 H new ATOM 0 HD21 LEU B 9 -0.414 -5.297 0.414 1.00 0.00 H new ATOM 0 HD22 LEU B 9 -1.942 -5.845 1.142 1.00 0.00 H new ATOM 0 HD23 LEU B 9 -1.935 -4.461 0.024 1.00 0.00 H new ATOM 148 N CYS B 10 -4.250 -3.624 5.565 1.00 0.00 N ATOM 149 CA CYS B 10 -5.296 -2.937 6.314 1.00 0.00 C ATOM 150 C CYS B 10 -4.803 -1.630 6.926 1.00 0.00 C ATOM 151 O CYS B 10 -4.025 -1.635 7.869 1.00 0.00 O ATOM 152 CB CYS B 10 -5.826 -3.837 7.429 1.00 0.00 C ATOM 153 SG CYS B 10 -6.486 -5.435 6.854 1.00 0.00 S ATOM 0 H CYS B 10 -3.482 -3.982 6.133 1.00 0.00 H new ATOM 0 HA CYS B 10 -6.091 -2.704 5.606 1.00 0.00 H new ATOM 0 HB2 CYS B 10 -5.023 -4.024 8.141 1.00 0.00 H new ATOM 0 HB3 CYS B 10 -6.611 -3.305 7.967 1.00 0.00 H new ATOM 158 N GLY B 11 -5.303 -0.519 6.398 1.00 0.00 N ATOM 159 CA GLY B 11 -4.956 0.803 6.908 1.00 0.00 C ATOM 160 C GLY B 11 -3.463 1.076 6.993 1.00 0.00 C ATOM 161 O GLY B 11 -2.845 1.507 6.023 1.00 0.00 O ATOM 0 H GLY B 11 -5.954 -0.507 5.613 1.00 0.00 H new ATOM 0 HA2 GLY B 11 -5.414 1.557 6.268 1.00 0.00 H new ATOM 0 HA3 GLY B 11 -5.391 0.921 7.901 1.00 0.00 H new ATOM 165 N ARG B 12 -2.899 0.835 8.166 1.00 0.00 N ATOM 166 CA ARG B 12 -1.476 1.057 8.427 1.00 0.00 C ATOM 167 C ARG B 12 -0.610 0.295 7.433 1.00 0.00 C ATOM 168 O ARG B 12 0.390 0.811 6.928 1.00 0.00 O ATOM 169 CB ARG B 12 -1.116 0.581 9.836 1.00 0.00 C ATOM 170 CG ARG B 12 -2.265 0.653 10.827 1.00 0.00 C ATOM 171 CD ARG B 12 -1.947 -0.129 12.091 1.00 0.00 C ATOM 172 NE ARG B 12 -1.581 -1.518 11.803 1.00 0.00 N ATOM 173 CZ ARG B 12 -1.309 -2.428 12.740 1.00 0.00 C ATOM 174 NH1 ARG B 12 -1.420 -2.115 14.028 1.00 0.00 N ATOM 175 NH2 ARG B 12 -0.931 -3.647 12.388 1.00 0.00 N ATOM 0 H ARG B 12 -3.414 0.478 8.971 1.00 0.00 H new ATOM 0 HA ARG B 12 -1.289 2.126 8.327 1.00 0.00 H new ATOM 0 HB2 ARG B 12 -0.762 -0.448 9.781 1.00 0.00 H new ATOM 0 HB3 ARG B 12 -0.288 1.183 10.211 1.00 0.00 H new ATOM 0 HG2 ARG B 12 -2.466 1.694 11.080 1.00 0.00 H new ATOM 0 HG3 ARG B 12 -3.171 0.256 10.368 1.00 0.00 H new ATOM 0 HD2 ARG B 12 -1.129 0.358 12.622 1.00 0.00 H new ATOM 0 HD3 ARG B 12 -2.812 -0.113 12.754 1.00 0.00 H new ATOM 0 HE ARG B 12 -1.531 -1.807 10.826 1.00 0.00 H new ATOM 0 HH11 ARG B 12 -1.714 -1.177 14.301 1.00 0.00 H new ATOM 0 HH12 ARG B 12 -1.211 -2.813 14.742 1.00 0.00 H new ATOM 0 HH21 ARG B 12 -0.848 -3.890 11.401 1.00 0.00 H new ATOM 0 HH22 ARG B 12 -0.723 -4.343 13.104 1.00 0.00 H new ATOM 189 N GLU B 13 -1.011 -0.937 7.169 1.00 0.00 N ATOM 190 CA GLU B 13 -0.300 -1.809 6.259 1.00 0.00 C ATOM 191 C GLU B 13 -0.441 -1.285 4.846 1.00 0.00 C ATOM 192 O GLU B 13 0.480 -1.370 4.040 1.00 0.00 O ATOM 193 CB GLU B 13 -0.836 -3.239 6.366 1.00 0.00 C ATOM 194 CG GLU B 13 -0.293 -4.030 7.555 1.00 0.00 C ATOM 195 CD GLU B 13 -0.828 -3.586 8.914 1.00 0.00 C ATOM 196 OE1 GLU B 13 -1.683 -2.679 8.977 1.00 0.00 O ATOM 197 OE2 GLU B 13 -0.390 -4.156 9.930 1.00 0.00 O ATOM 0 H GLU B 13 -1.842 -1.359 7.583 1.00 0.00 H new ATOM 0 HA GLU B 13 0.757 -1.826 6.525 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -1.923 -3.202 6.436 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -0.594 -3.774 5.448 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -0.532 -5.084 7.412 1.00 0.00 H new ATOM 0 HG3 GLU B 13 0.794 -3.948 7.563 1.00 0.00 H new ATOM 204 N PHE B 14 -1.599 -0.708 4.582 1.00 0.00 N ATOM 205 CA PHE B 14 -1.902 -0.121 3.293 1.00 0.00 C ATOM 206 C PHE B 14 -0.957 1.037 3.019 1.00 0.00 C ATOM 207 O PHE B 14 -0.311 1.094 1.977 1.00 0.00 O ATOM 208 CB PHE B 14 -3.346 0.372 3.309 1.00 0.00 C ATOM 209 CG PHE B 14 -3.758 1.124 2.071 1.00 0.00 C ATOM 210 CD1 PHE B 14 -3.761 0.514 0.825 1.00 0.00 C ATOM 211 CD2 PHE B 14 -4.130 2.457 2.156 1.00 0.00 C ATOM 212 CE1 PHE B 14 -4.125 1.218 -0.306 1.00 0.00 C ATOM 213 CE2 PHE B 14 -4.497 3.164 1.028 1.00 0.00 C ATOM 214 CZ PHE B 14 -4.493 2.544 -0.203 1.00 0.00 C ATOM 0 H PHE B 14 -2.358 -0.634 5.260 1.00 0.00 H new ATOM 0 HA PHE B 14 -1.776 -0.864 2.506 1.00 0.00 H new ATOM 0 HB2 PHE B 14 -4.008 -0.484 3.437 1.00 0.00 H new ATOM 0 HB3 PHE B 14 -3.488 1.017 4.176 1.00 0.00 H new ATOM 0 HD1 PHE B 14 -3.475 -0.524 0.738 1.00 0.00 H new ATOM 0 HD2 PHE B 14 -4.133 2.949 3.117 1.00 0.00 H new ATOM 0 HE1 PHE B 14 -4.122 0.731 -1.270 1.00 0.00 H new ATOM 0 HE2 PHE B 14 -4.787 4.201 1.110 1.00 0.00 H new ATOM 0 HZ PHE B 14 -4.778 3.096 -1.087 1.00 0.00 H new ATOM 224 N ILE B 15 -0.886 1.950 3.974 1.00 0.00 N ATOM 225 CA ILE B 15 -0.024 3.119 3.859 1.00 0.00 C ATOM 226 C ILE B 15 1.436 2.711 3.703 1.00 0.00 C ATOM 227 O ILE B 15 2.126 3.196 2.807 1.00 0.00 O ATOM 228 CB ILE B 15 -0.171 4.053 5.082 1.00 0.00 C ATOM 229 CG1 ILE B 15 -1.631 4.483 5.247 1.00 0.00 C ATOM 230 CG2 ILE B 15 0.734 5.271 4.939 1.00 0.00 C ATOM 231 CD1 ILE B 15 -1.889 5.305 6.492 1.00 0.00 C ATOM 0 H ILE B 15 -1.418 1.905 4.843 1.00 0.00 H new ATOM 0 HA ILE B 15 -0.339 3.660 2.967 1.00 0.00 H new ATOM 0 HB ILE B 15 0.133 3.506 5.975 1.00 0.00 H new ATOM 0 HG12 ILE B 15 -1.931 5.061 4.373 1.00 0.00 H new ATOM 0 HG13 ILE B 15 -2.261 3.594 5.273 1.00 0.00 H new ATOM 0 HG21 ILE B 15 0.616 5.916 5.810 1.00 0.00 H new ATOM 0 HG22 ILE B 15 1.772 4.946 4.866 1.00 0.00 H new ATOM 0 HG23 ILE B 15 0.462 5.823 4.039 1.00 0.00 H new ATOM 0 HD11 ILE B 15 -2.945 5.572 6.539 1.00 0.00 H new ATOM 0 HD12 ILE B 15 -1.622 4.723 7.374 1.00 0.00 H new ATOM 0 HD13 ILE B 15 -1.286 6.213 6.460 1.00 0.00 H new ATOM 243 N ARG B 16 1.904 1.808 4.560 1.00 0.00 N ATOM 244 CA ARG B 16 3.283 1.342 4.478 1.00 0.00 C ATOM 245 C ARG B 16 3.536 0.652 3.143 1.00 0.00 C ATOM 246 O ARG B 16 4.620 0.772 2.577 1.00 0.00 O ATOM 247 CB ARG B 16 3.633 0.413 5.642 1.00 0.00 C ATOM 248 CG ARG B 16 4.042 1.148 6.916 1.00 0.00 C ATOM 249 CD ARG B 16 5.257 2.046 6.689 1.00 0.00 C ATOM 250 NE ARG B 16 4.882 3.449 6.487 1.00 0.00 N ATOM 251 CZ ARG B 16 5.734 4.416 6.112 1.00 0.00 C ATOM 252 NH1 ARG B 16 7.004 4.134 5.842 1.00 0.00 N ATOM 253 NH2 ARG B 16 5.307 5.667 5.997 1.00 0.00 N ATOM 0 H ARG B 16 1.355 1.389 5.311 1.00 0.00 H new ATOM 0 HA ARG B 16 3.932 2.215 4.547 1.00 0.00 H new ATOM 0 HB2 ARG B 16 2.773 -0.221 5.860 1.00 0.00 H new ATOM 0 HB3 ARG B 16 4.446 -0.246 5.337 1.00 0.00 H new ATOM 0 HG2 ARG B 16 3.206 1.751 7.272 1.00 0.00 H new ATOM 0 HG3 ARG B 16 4.267 0.422 7.698 1.00 0.00 H new ATOM 0 HD2 ARG B 16 5.927 1.971 7.546 1.00 0.00 H new ATOM 0 HD3 ARG B 16 5.811 1.691 5.820 1.00 0.00 H new ATOM 0 HE ARG B 16 3.908 3.708 6.642 1.00 0.00 H new ATOM 0 HH11 ARG B 16 7.341 3.174 5.919 1.00 0.00 H new ATOM 0 HH12 ARG B 16 7.642 4.877 5.558 1.00 0.00 H new ATOM 0 HH21 ARG B 16 4.332 5.893 6.194 1.00 0.00 H new ATOM 0 HH22 ARG B 16 5.954 6.402 5.712 1.00 0.00 H new ATOM 267 N ALA B 17 2.523 -0.047 2.635 1.00 0.00 N ATOM 268 CA ALA B 17 2.635 -0.726 1.351 1.00 0.00 C ATOM 269 C ALA B 17 2.831 0.289 0.241 1.00 0.00 C ATOM 270 O ALA B 17 3.657 0.085 -0.648 1.00 0.00 O ATOM 271 CB ALA B 17 1.410 -1.586 1.082 1.00 0.00 C ATOM 0 H ALA B 17 1.618 -0.156 3.093 1.00 0.00 H new ATOM 0 HA ALA B 17 3.504 -1.383 1.382 1.00 0.00 H new ATOM 0 HB1 ALA B 17 1.518 -2.082 0.117 1.00 0.00 H new ATOM 0 HB2 ALA B 17 1.313 -2.336 1.867 1.00 0.00 H new ATOM 0 HB3 ALA B 17 0.520 -0.957 1.069 1.00 0.00 H new ATOM 277 N VAL B 18 2.091 1.396 0.319 1.00 0.00 N ATOM 278 CA VAL B 18 2.213 2.467 -0.669 1.00 0.00 C ATOM 279 C VAL B 18 3.641 2.961 -0.668 1.00 0.00 C ATOM 280 O VAL B 18 4.288 3.080 -1.707 1.00 0.00 O ATOM 281 CB VAL B 18 1.291 3.662 -0.354 1.00 0.00 C ATOM 282 CG1 VAL B 18 1.398 4.727 -1.435 1.00 0.00 C ATOM 283 CG2 VAL B 18 -0.152 3.214 -0.191 1.00 0.00 C ATOM 0 H VAL B 18 1.405 1.573 1.052 1.00 0.00 H new ATOM 0 HA VAL B 18 1.923 2.060 -1.638 1.00 0.00 H new ATOM 0 HB VAL B 18 1.620 4.095 0.591 1.00 0.00 H new ATOM 0 HG11 VAL B 18 0.739 5.560 -1.191 1.00 0.00 H new ATOM 0 HG12 VAL B 18 2.426 5.083 -1.494 1.00 0.00 H new ATOM 0 HG13 VAL B 18 1.106 4.302 -2.395 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -0.778 4.078 0.030 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -0.494 2.745 -1.114 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -0.220 2.497 0.627 1.00 0.00 H new ATOM 293 N ILE B 19 4.133 3.214 0.529 1.00 0.00 N ATOM 294 CA ILE B 19 5.492 3.665 0.715 1.00 0.00 C ATOM 295 C ILE B 19 6.450 2.674 0.085 1.00 0.00 C ATOM 296 O ILE B 19 7.325 3.045 -0.698 1.00 0.00 O ATOM 297 CB ILE B 19 5.831 3.782 2.211 1.00 0.00 C ATOM 298 CG1 ILE B 19 4.784 4.633 2.935 1.00 0.00 C ATOM 299 CG2 ILE B 19 7.224 4.355 2.399 1.00 0.00 C ATOM 300 CD1 ILE B 19 4.578 5.995 2.326 1.00 0.00 C ATOM 0 H ILE B 19 3.602 3.112 1.394 1.00 0.00 H new ATOM 0 HA ILE B 19 5.589 4.643 0.245 1.00 0.00 H new ATOM 0 HB ILE B 19 5.815 2.784 2.649 1.00 0.00 H new ATOM 0 HG12 ILE B 19 3.834 4.099 2.937 1.00 0.00 H new ATOM 0 HG13 ILE B 19 5.084 4.753 3.976 1.00 0.00 H new ATOM 0 HG21 ILE B 19 7.446 4.430 3.464 1.00 0.00 H new ATOM 0 HG22 ILE B 19 7.954 3.701 1.922 1.00 0.00 H new ATOM 0 HG23 ILE B 19 7.274 5.346 1.947 1.00 0.00 H new ATOM 0 HD11 ILE B 19 3.822 6.537 2.894 1.00 0.00 H new ATOM 0 HD12 ILE B 19 5.516 6.549 2.349 1.00 0.00 H new ATOM 0 HD13 ILE B 19 4.246 5.885 1.293 1.00 0.00 H new ATOM 312 N PHE B 20 6.251 1.414 0.442 1.00 0.00 N ATOM 313 CA PHE B 20 7.062 0.305 -0.041 1.00 0.00 C ATOM 314 C PHE B 20 7.069 0.197 -1.560 1.00 0.00 C ATOM 315 O PHE B 20 8.121 -0.029 -2.159 1.00 0.00 O ATOM 316 CB PHE B 20 6.562 -1.002 0.570 1.00 0.00 C ATOM 317 CG PHE B 20 7.240 -1.364 1.861 1.00 0.00 C ATOM 318 CD1 PHE B 20 7.737 -0.383 2.705 1.00 0.00 C ATOM 319 CD2 PHE B 20 7.376 -2.690 2.229 1.00 0.00 C ATOM 320 CE1 PHE B 20 8.356 -0.720 3.892 1.00 0.00 C ATOM 321 CE2 PHE B 20 7.992 -3.034 3.414 1.00 0.00 C ATOM 322 CZ PHE B 20 8.484 -2.048 4.248 1.00 0.00 C ATOM 0 H PHE B 20 5.512 1.129 1.084 1.00 0.00 H new ATOM 0 HA PHE B 20 8.089 0.498 0.269 1.00 0.00 H new ATOM 0 HB2 PHE B 20 5.489 -0.925 0.743 1.00 0.00 H new ATOM 0 HB3 PHE B 20 6.712 -1.809 -0.147 1.00 0.00 H new ATOM 0 HD1 PHE B 20 7.639 0.657 2.431 1.00 0.00 H new ATOM 0 HD2 PHE B 20 6.995 -3.465 1.581 1.00 0.00 H new ATOM 0 HE1 PHE B 20 8.739 0.054 4.541 1.00 0.00 H new ATOM 0 HE2 PHE B 20 8.090 -4.074 3.690 1.00 0.00 H new ATOM 0 HZ PHE B 20 8.967 -2.315 5.176 1.00 0.00 H new ATOM 332 N THR B 21 5.911 0.340 -2.181 1.00 0.00 N ATOM 333 CA THR B 21 5.825 0.238 -3.624 1.00 0.00 C ATOM 334 C THR B 21 6.568 1.379 -4.305 1.00 0.00 C ATOM 335 O THR B 21 7.255 1.170 -5.310 1.00 0.00 O ATOM 336 CB THR B 21 4.368 0.193 -4.107 1.00 0.00 C ATOM 337 OG1 THR B 21 3.592 1.197 -3.453 1.00 0.00 O ATOM 338 CG2 THR B 21 3.766 -1.175 -3.839 1.00 0.00 C ATOM 0 H THR B 21 5.025 0.526 -1.711 1.00 0.00 H new ATOM 0 HA THR B 21 6.302 -0.702 -3.902 1.00 0.00 H new ATOM 0 HB THR B 21 4.358 0.383 -5.180 1.00 0.00 H new ATOM 0 HG1 THR B 21 4.189 1.825 -2.994 1.00 0.00 H new ATOM 0 HG21 THR B 21 2.733 -1.192 -4.186 1.00 0.00 H new ATOM 0 HG22 THR B 21 4.340 -1.935 -4.369 1.00 0.00 H new ATOM 0 HG23 THR B 21 3.792 -1.381 -2.769 1.00 0.00 H new ATOM 346 N CYS B 22 6.432 2.576 -3.752 1.00 0.00 N ATOM 347 CA CYS B 22 7.097 3.754 -4.294 1.00 0.00 C ATOM 348 C CYS B 22 8.613 3.640 -4.118 1.00 0.00 C ATOM 349 O CYS B 22 9.382 4.129 -4.940 1.00 0.00 O ATOM 350 CB CYS B 22 6.596 5.027 -3.603 1.00 0.00 C ATOM 351 SG CYS B 22 4.783 5.205 -3.558 1.00 0.00 S ATOM 0 H CYS B 22 5.864 2.758 -2.924 1.00 0.00 H new ATOM 0 HA CYS B 22 6.862 3.813 -5.357 1.00 0.00 H new ATOM 0 HB2 CYS B 22 6.975 5.042 -2.581 1.00 0.00 H new ATOM 0 HB3 CYS B 22 7.020 5.892 -4.113 1.00 0.00 H new ATOM 356 N GLY B 23 9.030 2.992 -3.033 1.00 0.00 N ATOM 357 CA GLY B 23 10.448 2.827 -2.763 1.00 0.00 C ATOM 358 C GLY B 23 10.706 2.166 -1.421 1.00 0.00 C ATOM 359 O GLY B 23 11.699 1.463 -1.242 1.00 0.00 O ATOM 0 H GLY B 23 8.411 2.578 -2.336 1.00 0.00 H new ATOM 0 HA2 GLY B 23 10.899 2.227 -3.554 1.00 0.00 H new ATOM 0 HA3 GLY B 23 10.936 3.802 -2.785 1.00 0.00 H new ATOM 363 N GLY B 24 9.803 2.397 -0.481 1.00 0.00 N ATOM 364 CA GLY B 24 9.922 1.831 0.850 1.00 0.00 C ATOM 365 C GLY B 24 10.642 2.760 1.794 1.00 0.00 C ATOM 366 O GLY B 24 10.131 3.093 2.856 1.00 0.00 O ATOM 0 H GLY B 24 8.975 2.977 -0.619 1.00 0.00 H new ATOM 0 HA2 GLY B 24 8.928 1.614 1.242 1.00 0.00 H new ATOM 0 HA3 GLY B 24 10.457 0.883 0.795 1.00 0.00 H new ATOM 370 N SER B 25 11.819 3.196 1.393 1.00 0.00 N ATOM 371 CA SER B 25 12.604 4.113 2.195 1.00 0.00 C ATOM 372 C SER B 25 12.476 5.519 1.619 1.00 0.00 C ATOM 373 O SER B 25 13.462 6.235 1.440 1.00 0.00 O ATOM 374 CB SER B 25 14.063 3.661 2.220 1.00 0.00 C ATOM 375 OG SER B 25 14.160 2.281 2.546 1.00 0.00 O ATOM 0 H SER B 25 12.255 2.928 0.511 1.00 0.00 H new ATOM 0 HA SER B 25 12.235 4.120 3.220 1.00 0.00 H new ATOM 0 HB2 SER B 25 14.521 3.842 1.248 1.00 0.00 H new ATOM 0 HB3 SER B 25 14.618 4.251 2.949 1.00 0.00 H new ATOM 0 HG SER B 25 15.102 2.012 2.555 1.00 0.00 H new ATOM 381 N ARG B 26 11.244 5.894 1.305 1.00 0.00 N ATOM 382 CA ARG B 26 10.962 7.196 0.724 1.00 0.00 C ATOM 383 C ARG B 26 10.258 8.103 1.716 1.00 0.00 C ATOM 384 O ARG B 26 10.496 9.311 1.754 1.00 0.00 O ATOM 385 CB ARG B 26 10.114 7.035 -0.538 1.00 0.00 C ATOM 386 CG ARG B 26 9.888 8.327 -1.325 1.00 0.00 C ATOM 387 CD ARG B 26 11.196 9.001 -1.726 1.00 0.00 C ATOM 388 NE ARG B 26 11.823 9.703 -0.602 1.00 0.00 N ATOM 389 CZ ARG B 26 13.006 10.312 -0.658 1.00 0.00 C ATOM 390 NH1 ARG B 26 13.703 10.322 -1.789 1.00 0.00 N ATOM 391 NH2 ARG B 26 13.488 10.911 0.426 1.00 0.00 N ATOM 0 H ARG B 26 10.420 5.310 1.445 1.00 0.00 H new ATOM 0 HA ARG B 26 11.912 7.661 0.461 1.00 0.00 H new ATOM 0 HB2 ARG B 26 10.594 6.307 -1.192 1.00 0.00 H new ATOM 0 HB3 ARG B 26 9.145 6.622 -0.258 1.00 0.00 H new ATOM 0 HG2 ARG B 26 9.307 8.107 -2.220 1.00 0.00 H new ATOM 0 HG3 ARG B 26 9.297 9.017 -0.723 1.00 0.00 H new ATOM 0 HD2 ARG B 26 11.885 8.251 -2.114 1.00 0.00 H new ATOM 0 HD3 ARG B 26 11.006 9.708 -2.534 1.00 0.00 H new ATOM 0 HE ARG B 26 11.318 9.727 0.284 1.00 0.00 H new ATOM 0 HH11 ARG B 26 13.333 9.862 -2.620 1.00 0.00 H new ATOM 0 HH12 ARG B 26 14.609 10.790 -1.826 1.00 0.00 H new ATOM 0 HH21 ARG B 26 12.952 10.902 1.294 1.00 0.00 H new ATOM 0 HH22 ARG B 26 14.393 11.379 0.390 1.00 0.00 H new ATOM 405 N TRP B 27 9.381 7.500 2.482 1.00 0.00 N ATOM 406 CA TRP B 27 8.579 8.203 3.474 1.00 0.00 C ATOM 407 C TRP B 27 7.906 7.203 4.412 1.00 0.00 C ATOM 408 O TRP B 27 6.834 7.519 4.963 1.00 0.00 O ATOM 409 CB TRP B 27 7.515 9.106 2.800 1.00 0.00 C ATOM 410 CG TRP B 27 6.990 8.620 1.463 1.00 0.00 C ATOM 411 CD1 TRP B 27 7.085 7.362 0.933 1.00 0.00 C ATOM 412 CD2 TRP B 27 6.269 9.397 0.496 1.00 0.00 C ATOM 413 NE1 TRP B 27 6.497 7.318 -0.304 1.00 0.00 N ATOM 414 CE2 TRP B 27 5.979 8.549 -0.591 1.00 0.00 C ATOM 415 CE3 TRP B 27 5.843 10.727 0.443 1.00 0.00 C ATOM 416 CZ2 TRP B 27 5.286 8.989 -1.715 1.00 0.00 C ATOM 417 CZ3 TRP B 27 5.152 11.160 -0.674 1.00 0.00 C ATOM 418 CH2 TRP B 27 4.880 10.293 -1.739 1.00 0.00 C ATOM 419 OXT TRP B 27 8.455 6.094 4.585 1.00 0.00 O ATOM 0 H TRP B 27 9.197 6.498 2.440 1.00 0.00 H new ATOM 0 HA TRP B 27 9.244 8.843 4.053 1.00 0.00 H new ATOM 0 HB2 TRP B 27 6.672 9.214 3.483 1.00 0.00 H new ATOM 0 HB3 TRP B 27 7.943 10.099 2.662 1.00 0.00 H new ATOM 0 HD1 TRP B 27 7.557 6.522 1.421 1.00 0.00 H new ATOM 0 HE1 TRP B 27 6.453 6.500 -0.911 1.00 0.00 H new ATOM 0 HE3 TRP B 27 6.050 11.404 1.259 1.00 0.00 H new ATOM 0 HZ2 TRP B 27 5.077 8.323 -2.539 1.00 0.00 H new ATOM 0 HZ3 TRP B 27 4.816 12.185 -0.726 1.00 0.00 H new ATOM 0 HH2 TRP B 27 4.338 10.663 -2.597 1.00 0.00 H new ATOM 431 N ASP A 1 -13.242 7.838 -2.383 1.00 0.00 N ATOM 432 CA ASP A 1 -11.936 8.376 -2.831 1.00 0.00 C ATOM 433 C ASP A 1 -11.172 7.302 -3.585 1.00 0.00 C ATOM 434 O ASP A 1 -11.772 6.425 -4.202 1.00 0.00 O ATOM 435 CB ASP A 1 -11.136 8.809 -1.600 1.00 0.00 C ATOM 436 CG ASP A 1 -10.779 7.630 -0.724 1.00 0.00 C ATOM 437 OD1 ASP A 1 -11.519 6.627 -0.763 1.00 0.00 O ATOM 438 OD2 ASP A 1 -9.767 7.702 -0.010 1.00 0.00 O ATOM 0 H1 ASP A 1 -13.824 8.612 -2.003 1.00 0.00 H new ATOM 0 H2 ASP A 1 -13.732 7.399 -3.189 1.00 0.00 H new ATOM 0 H3 ASP A 1 -13.088 7.125 -1.642 1.00 0.00 H new ATOM 0 HA ASP A 1 -12.092 9.229 -3.492 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -10.225 9.316 -1.918 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -11.717 9.529 -1.023 1.00 0.00 H new ATOM 445 N VAL A 2 -9.853 7.363 -3.503 1.00 0.00 N ATOM 446 CA VAL A 2 -8.995 6.386 -4.145 1.00 0.00 C ATOM 447 C VAL A 2 -8.281 5.538 -3.093 1.00 0.00 C ATOM 448 O VAL A 2 -8.157 4.325 -3.240 1.00 0.00 O ATOM 449 CB VAL A 2 -7.945 7.064 -5.054 1.00 0.00 C ATOM 450 CG1 VAL A 2 -7.124 6.023 -5.803 1.00 0.00 C ATOM 451 CG2 VAL A 2 -8.613 8.022 -6.029 1.00 0.00 C ATOM 0 H VAL A 2 -9.351 8.088 -2.991 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.628 5.750 -4.764 1.00 0.00 H new ATOM 0 HB VAL A 2 -7.270 7.638 -4.419 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -6.392 6.524 -6.436 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -6.608 5.383 -5.087 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -7.784 5.416 -6.422 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -7.855 8.488 -6.659 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -9.317 7.473 -6.654 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -9.147 8.793 -5.473 1.00 0.00 H new ATOM 461 N LEU A 3 -7.811 6.189 -2.029 1.00 0.00 N ATOM 462 CA LEU A 3 -7.097 5.492 -0.964 1.00 0.00 C ATOM 463 C LEU A 3 -8.007 4.574 -0.165 1.00 0.00 C ATOM 464 O LEU A 3 -7.740 3.383 -0.084 1.00 0.00 O ATOM 465 CB LEU A 3 -6.401 6.483 -0.031 1.00 0.00 C ATOM 466 CG LEU A 3 -5.282 7.308 -0.669 1.00 0.00 C ATOM 467 CD1 LEU A 3 -4.605 8.176 0.376 1.00 0.00 C ATOM 468 CD2 LEU A 3 -4.264 6.400 -1.344 1.00 0.00 C ATOM 0 H LEU A 3 -7.912 7.193 -1.884 1.00 0.00 H new ATOM 0 HA LEU A 3 -6.343 4.871 -1.448 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -7.150 7.166 0.370 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -5.987 5.932 0.814 1.00 0.00 H new ATOM 0 HG LEU A 3 -5.722 7.955 -1.428 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -3.811 8.757 -0.093 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -5.337 8.852 0.817 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -4.180 7.543 1.155 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -3.476 7.006 -1.792 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -3.829 5.728 -0.604 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -4.757 5.815 -2.120 1.00 0.00 H new ATOM 480 N ALA A 4 -9.080 5.107 0.409 1.00 0.00 N ATOM 481 CA ALA A 4 -10.008 4.284 1.178 1.00 0.00 C ATOM 482 C ALA A 4 -10.605 3.219 0.272 1.00 0.00 C ATOM 483 O ALA A 4 -10.870 2.093 0.702 1.00 0.00 O ATOM 484 CB ALA A 4 -11.097 5.129 1.823 1.00 0.00 C ATOM 0 H ALA A 4 -9.328 6.095 0.358 1.00 0.00 H new ATOM 0 HA ALA A 4 -9.461 3.799 1.987 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -11.771 4.485 2.388 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -10.643 5.857 2.495 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -11.659 5.651 1.049 1.00 0.00 H new ATOM 490 N GLY A 5 -10.778 3.584 -0.996 1.00 0.00 N ATOM 491 CA GLY A 5 -11.300 2.657 -1.978 1.00 0.00 C ATOM 492 C GLY A 5 -10.411 1.437 -2.109 1.00 0.00 C ATOM 493 O GLY A 5 -10.897 0.303 -2.148 1.00 0.00 O ATOM 0 H GLY A 5 -10.563 4.512 -1.360 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -12.305 2.348 -1.692 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -11.383 3.155 -2.944 1.00 0.00 H new ATOM 497 N LEU A 6 -9.098 1.658 -2.148 1.00 0.00 N ATOM 498 CA LEU A 6 -8.162 0.551 -2.243 1.00 0.00 C ATOM 499 C LEU A 6 -7.960 -0.065 -0.870 1.00 0.00 C ATOM 500 O LEU A 6 -7.933 -1.275 -0.731 1.00 0.00 O ATOM 501 CB LEU A 6 -6.810 0.993 -2.812 1.00 0.00 C ATOM 502 CG LEU A 6 -6.861 1.649 -4.191 1.00 0.00 C ATOM 503 CD1 LEU A 6 -5.463 1.787 -4.766 1.00 0.00 C ATOM 504 CD2 LEU A 6 -7.753 0.859 -5.139 1.00 0.00 C ATOM 0 H LEU A 6 -8.667 2.582 -2.116 1.00 0.00 H new ATOM 0 HA LEU A 6 -8.586 -0.185 -2.926 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.352 1.692 -2.113 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.156 0.123 -2.867 1.00 0.00 H new ATOM 0 HG LEU A 6 -7.289 2.645 -4.076 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.518 2.256 -5.748 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.856 2.404 -4.103 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -5.009 0.800 -4.860 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -7.772 1.348 -6.113 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -7.362 -0.153 -5.248 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -8.765 0.816 -4.735 1.00 0.00 H new ATOM 516 N SER A 7 -7.821 0.790 0.136 1.00 0.00 N ATOM 517 CA SER A 7 -7.614 0.371 1.519 1.00 0.00 C ATOM 518 C SER A 7 -8.622 -0.700 1.935 1.00 0.00 C ATOM 519 O SER A 7 -8.251 -1.728 2.512 1.00 0.00 O ATOM 520 CB SER A 7 -7.723 1.591 2.445 1.00 0.00 C ATOM 521 OG SER A 7 -7.374 1.268 3.782 1.00 0.00 O ATOM 0 H SER A 7 -7.849 1.802 0.015 1.00 0.00 H new ATOM 0 HA SER A 7 -6.618 -0.064 1.601 1.00 0.00 H new ATOM 0 HB2 SER A 7 -7.071 2.384 2.080 1.00 0.00 H new ATOM 0 HB3 SER A 7 -8.741 1.978 2.418 1.00 0.00 H new ATOM 0 HG SER A 7 -7.453 2.068 4.343 1.00 0.00 H new ATOM 527 N SER A 8 -9.893 -0.466 1.629 1.00 0.00 N ATOM 528 CA SER A 8 -10.939 -1.413 1.966 1.00 0.00 C ATOM 529 C SER A 8 -10.739 -2.731 1.219 1.00 0.00 C ATOM 530 O SER A 8 -10.818 -3.801 1.810 1.00 0.00 O ATOM 531 CB SER A 8 -12.312 -0.816 1.653 1.00 0.00 C ATOM 532 OG SER A 8 -12.361 -0.318 0.329 1.00 0.00 O ATOM 0 H SER A 8 -10.220 0.372 1.148 1.00 0.00 H new ATOM 0 HA SER A 8 -10.886 -1.621 3.035 1.00 0.00 H new ATOM 0 HB2 SER A 8 -13.082 -1.576 1.788 1.00 0.00 H new ATOM 0 HB3 SER A 8 -12.531 -0.012 2.356 1.00 0.00 H new ATOM 0 HG SER A 8 -11.979 0.584 0.305 1.00 0.00 H new ATOM 538 N SER A 9 -10.465 -2.642 -0.077 1.00 0.00 N ATOM 539 CA SER A 9 -10.243 -3.823 -0.909 1.00 0.00 C ATOM 540 C SER A 9 -8.950 -4.540 -0.526 1.00 0.00 C ATOM 541 O SER A 9 -8.907 -5.764 -0.505 1.00 0.00 O ATOM 542 CB SER A 9 -10.224 -3.414 -2.381 1.00 0.00 C ATOM 543 OG SER A 9 -11.420 -2.726 -2.717 1.00 0.00 O ATOM 0 H SER A 9 -10.390 -1.758 -0.580 1.00 0.00 H new ATOM 0 HA SER A 9 -11.061 -4.524 -0.743 1.00 0.00 H new ATOM 0 HB2 SER A 9 -9.362 -2.776 -2.577 1.00 0.00 H new ATOM 0 HB3 SER A 9 -10.116 -4.298 -3.010 1.00 0.00 H new ATOM 0 HG SER A 9 -11.303 -1.767 -2.552 1.00 0.00 H new ATOM 549 N CYS A 10 -7.910 -3.778 -0.215 1.00 0.00 N ATOM 550 CA CYS A 10 -6.628 -4.349 0.179 1.00 0.00 C ATOM 551 C CYS A 10 -6.782 -5.148 1.467 1.00 0.00 C ATOM 552 O CYS A 10 -6.188 -6.208 1.626 1.00 0.00 O ATOM 553 CB CYS A 10 -5.569 -3.255 0.372 1.00 0.00 C ATOM 554 SG CYS A 10 -5.157 -2.300 -1.127 1.00 0.00 S ATOM 0 H CYS A 10 -7.929 -2.758 -0.228 1.00 0.00 H new ATOM 0 HA CYS A 10 -6.296 -5.011 -0.621 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.919 -2.564 1.139 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.657 -3.717 0.751 1.00 0.00 H new ATOM 559 N CYS A 11 -7.575 -4.631 2.392 1.00 0.00 N ATOM 560 CA CYS A 11 -7.793 -5.306 3.662 1.00 0.00 C ATOM 561 C CYS A 11 -8.791 -6.448 3.494 1.00 0.00 C ATOM 562 O CYS A 11 -8.605 -7.539 4.030 1.00 0.00 O ATOM 563 CB CYS A 11 -8.296 -4.312 4.710 1.00 0.00 C ATOM 564 SG CYS A 11 -8.414 -5.007 6.388 1.00 0.00 S ATOM 0 H CYS A 11 -8.077 -3.749 2.288 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.844 -5.722 4.001 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -7.628 -3.451 4.730 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -9.278 -3.947 4.409 1.00 0.00 H new ATOM 569 N LYS A 12 -9.848 -6.178 2.743 1.00 0.00 N ATOM 570 CA LYS A 12 -10.902 -7.149 2.479 1.00 0.00 C ATOM 571 C LYS A 12 -10.381 -8.338 1.690 1.00 0.00 C ATOM 572 O LYS A 12 -10.622 -9.488 2.049 1.00 0.00 O ATOM 573 CB LYS A 12 -12.011 -6.459 1.685 1.00 0.00 C ATOM 574 CG LYS A 12 -13.176 -7.337 1.271 1.00 0.00 C ATOM 575 CD LYS A 12 -14.236 -6.507 0.556 1.00 0.00 C ATOM 576 CE LYS A 12 -13.620 -5.651 -0.545 1.00 0.00 C ATOM 577 NZ LYS A 12 -14.605 -4.719 -1.157 1.00 0.00 N ATOM 0 H LYS A 12 -10.001 -5.274 2.296 1.00 0.00 H new ATOM 0 HA LYS A 12 -11.280 -7.521 3.431 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -12.398 -5.633 2.282 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -11.572 -6.025 0.787 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -12.825 -8.134 0.615 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -13.610 -7.815 2.149 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -14.990 -7.167 0.127 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -14.746 -5.866 1.276 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -12.789 -5.078 -0.134 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -13.209 -6.300 -1.318 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -14.139 -4.159 -1.899 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -15.386 -5.264 -1.574 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -14.980 -4.081 -0.426 1.00 0.00 H new ATOM 591 N TRP A 13 -9.689 -8.047 0.604 1.00 0.00 N ATOM 592 CA TRP A 13 -9.161 -9.083 -0.257 1.00 0.00 C ATOM 593 C TRP A 13 -7.637 -9.039 -0.313 1.00 0.00 C ATOM 594 O TRP A 13 -6.962 -10.013 0.019 1.00 0.00 O ATOM 595 CB TRP A 13 -9.739 -8.915 -1.665 1.00 0.00 C ATOM 596 CG TRP A 13 -11.226 -9.077 -1.723 1.00 0.00 C ATOM 597 CD1 TRP A 13 -11.985 -9.949 -0.997 1.00 0.00 C ATOM 598 CD2 TRP A 13 -12.137 -8.341 -2.546 1.00 0.00 C ATOM 599 NE1 TRP A 13 -13.312 -9.795 -1.313 1.00 0.00 N ATOM 600 CE2 TRP A 13 -13.430 -8.816 -2.263 1.00 0.00 C ATOM 601 CE3 TRP A 13 -11.984 -7.325 -3.494 1.00 0.00 C ATOM 602 CZ2 TRP A 13 -14.564 -8.310 -2.891 1.00 0.00 C ATOM 603 CZ3 TRP A 13 -13.111 -6.824 -4.119 1.00 0.00 C ATOM 604 CH2 TRP A 13 -14.386 -7.315 -3.814 1.00 0.00 C ATOM 0 H TRP A 13 -9.480 -7.097 0.298 1.00 0.00 H new ATOM 0 HA TRP A 13 -9.451 -10.051 0.152 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -9.474 -7.927 -2.043 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -9.276 -9.645 -2.329 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -11.598 -10.657 -0.279 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -14.084 -10.323 -0.907 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -11.004 -6.939 -3.734 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -15.548 -8.688 -2.659 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -13.006 -6.041 -4.855 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -15.247 -6.900 -4.317 1.00 0.00 H new ATOM 615 N GLY A 14 -7.110 -7.905 -0.744 1.00 0.00 N ATOM 616 CA GLY A 14 -5.680 -7.729 -0.856 1.00 0.00 C ATOM 617 C GLY A 14 -5.326 -6.892 -2.065 1.00 0.00 C ATOM 618 O GLY A 14 -6.200 -6.565 -2.865 1.00 0.00 O ATOM 0 H GLY A 14 -7.658 -7.091 -1.022 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.298 -7.250 0.046 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.196 -8.703 -0.930 1.00 0.00 H new ATOM 622 N CYS A 15 -4.055 -6.538 -2.196 1.00 0.00 N ATOM 623 CA CYS A 15 -3.599 -5.722 -3.312 1.00 0.00 C ATOM 624 C CYS A 15 -2.170 -6.086 -3.696 1.00 0.00 C ATOM 625 O CYS A 15 -1.365 -6.478 -2.836 1.00 0.00 O ATOM 626 CB CYS A 15 -3.683 -4.233 -2.957 1.00 0.00 C ATOM 627 SG CYS A 15 -5.374 -3.621 -2.652 1.00 0.00 S ATOM 0 H CYS A 15 -3.320 -6.804 -1.541 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.250 -5.918 -4.164 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.078 -4.050 -2.069 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.242 -3.654 -3.768 1.00 0.00 H new ATOM 632 N SER A 16 -1.867 -5.963 -4.985 1.00 0.00 N ATOM 633 CA SER A 16 -0.546 -6.274 -5.505 1.00 0.00 C ATOM 634 C SER A 16 0.290 -5.008 -5.631 1.00 0.00 C ATOM 635 O SER A 16 -0.230 -3.891 -5.549 1.00 0.00 O ATOM 636 CB SER A 16 -0.661 -6.975 -6.858 1.00 0.00 C ATOM 637 OG SER A 16 -1.747 -7.885 -6.861 1.00 0.00 O ATOM 0 H SER A 16 -2.529 -5.646 -5.693 1.00 0.00 H new ATOM 0 HA SER A 16 -0.048 -6.946 -4.806 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.799 -6.235 -7.646 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.265 -7.506 -7.078 1.00 0.00 H new ATOM 0 HG SER A 16 -2.582 -7.397 -7.019 1.00 0.00 H new ATOM 643 N LYS A 17 1.591 -5.197 -5.818 1.00 0.00 N ATOM 644 CA LYS A 17 2.537 -4.094 -5.945 1.00 0.00 C ATOM 645 C LYS A 17 2.105 -3.118 -7.030 1.00 0.00 C ATOM 646 O LYS A 17 2.299 -1.917 -6.894 1.00 0.00 O ATOM 647 CB LYS A 17 3.936 -4.655 -6.254 1.00 0.00 C ATOM 648 CG LYS A 17 5.103 -3.751 -5.870 1.00 0.00 C ATOM 649 CD LYS A 17 5.407 -2.703 -6.925 1.00 0.00 C ATOM 650 CE LYS A 17 6.613 -1.859 -6.535 1.00 0.00 C ATOM 651 NZ LYS A 17 6.721 -0.619 -7.353 1.00 0.00 N ATOM 0 H LYS A 17 2.020 -6.120 -5.886 1.00 0.00 H new ATOM 0 HA LYS A 17 2.563 -3.547 -5.002 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.050 -5.607 -5.735 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.997 -4.865 -7.322 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.877 -3.255 -4.926 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.991 -4.362 -5.705 1.00 0.00 H new ATOM 0 HD2 LYS A 17 5.596 -3.191 -7.881 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.538 -2.059 -7.062 1.00 0.00 H new ATOM 0 HE2 LYS A 17 6.541 -1.591 -5.481 1.00 0.00 H new ATOM 0 HE3 LYS A 17 7.521 -2.450 -6.653 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 7.095 0.153 -6.765 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 7.363 -0.786 -8.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 5.781 -0.357 -7.712 1.00 0.00 H new ATOM 665 N SER A 18 1.521 -3.635 -8.092 1.00 0.00 N ATOM 666 CA SER A 18 1.062 -2.801 -9.198 1.00 0.00 C ATOM 667 C SER A 18 -0.039 -1.831 -8.755 1.00 0.00 C ATOM 668 O SER A 18 0.050 -0.615 -8.987 1.00 0.00 O ATOM 669 CB SER A 18 0.567 -3.704 -10.325 1.00 0.00 C ATOM 670 OG SER A 18 0.275 -5.001 -9.826 1.00 0.00 O ATOM 0 H SER A 18 1.350 -4.633 -8.218 1.00 0.00 H new ATOM 0 HA SER A 18 1.896 -2.194 -9.551 1.00 0.00 H new ATOM 0 HB2 SER A 18 -0.325 -3.273 -10.780 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.324 -3.770 -11.107 1.00 0.00 H new ATOM 0 HG SER A 18 -0.691 -5.089 -9.689 1.00 0.00 H new ATOM 676 N GLU A 19 -1.063 -2.376 -8.111 1.00 0.00 N ATOM 677 CA GLU A 19 -2.187 -1.590 -7.629 1.00 0.00 C ATOM 678 C GLU A 19 -1.714 -0.529 -6.659 1.00 0.00 C ATOM 679 O GLU A 19 -2.138 0.623 -6.718 1.00 0.00 O ATOM 680 CB GLU A 19 -3.222 -2.481 -6.930 1.00 0.00 C ATOM 681 CG GLU A 19 -3.872 -3.526 -7.825 1.00 0.00 C ATOM 682 CD GLU A 19 -3.062 -4.802 -7.916 1.00 0.00 C ATOM 683 OE1 GLU A 19 -1.977 -4.783 -8.534 1.00 0.00 O ATOM 684 OE2 GLU A 19 -3.488 -5.817 -7.332 1.00 0.00 O ATOM 0 H GLU A 19 -1.136 -3.373 -7.909 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.651 -1.115 -8.493 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -2.739 -2.988 -6.095 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -4.002 -1.847 -6.510 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -4.866 -3.758 -7.443 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -4.003 -3.112 -8.825 1.00 0.00 H new ATOM 691 N ILE A 20 -0.834 -0.929 -5.760 1.00 0.00 N ATOM 692 CA ILE A 20 -0.310 -0.017 -4.764 1.00 0.00 C ATOM 693 C ILE A 20 0.625 1.020 -5.390 1.00 0.00 C ATOM 694 O ILE A 20 0.645 2.176 -4.973 1.00 0.00 O ATOM 695 CB ILE A 20 0.417 -0.785 -3.656 1.00 0.00 C ATOM 696 CG1 ILE A 20 -0.452 -1.948 -3.165 1.00 0.00 C ATOM 697 CG2 ILE A 20 0.744 0.147 -2.505 1.00 0.00 C ATOM 698 CD1 ILE A 20 0.205 -2.795 -2.097 1.00 0.00 C ATOM 0 H ILE A 20 -0.468 -1.879 -5.700 1.00 0.00 H new ATOM 0 HA ILE A 20 -1.157 0.513 -4.328 1.00 0.00 H new ATOM 0 HB ILE A 20 1.347 -1.187 -4.057 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.388 -1.550 -2.774 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.706 -2.583 -4.014 1.00 0.00 H new ATOM 0 HG21 ILE A 20 1.261 -0.409 -1.722 1.00 0.00 H new ATOM 0 HG22 ILE A 20 1.385 0.954 -2.861 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -0.178 0.567 -2.103 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.472 -3.597 -1.801 1.00 0.00 H new ATOM 0 HD12 ILE A 20 1.127 -3.224 -2.489 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.434 -2.175 -1.230 1.00 0.00 H new ATOM 710 N SER A 21 1.388 0.614 -6.402 1.00 0.00 N ATOM 711 CA SER A 21 2.301 1.535 -7.074 1.00 0.00 C ATOM 712 C SER A 21 1.529 2.629 -7.791 1.00 0.00 C ATOM 713 O SER A 21 2.058 3.709 -8.043 1.00 0.00 O ATOM 714 CB SER A 21 3.200 0.810 -8.073 1.00 0.00 C ATOM 715 OG SER A 21 4.045 -0.110 -7.415 1.00 0.00 O ATOM 0 H SER A 21 1.393 -0.337 -6.772 1.00 0.00 H new ATOM 0 HA SER A 21 2.931 1.980 -6.304 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.587 0.286 -8.807 1.00 0.00 H new ATOM 0 HB3 SER A 21 3.802 1.536 -8.620 1.00 0.00 H new ATOM 0 HG SER A 21 3.504 -0.716 -6.867 1.00 0.00 H new ATOM 721 N SER A 22 0.272 2.343 -8.111 1.00 0.00 N ATOM 722 CA SER A 22 -0.581 3.309 -8.789 1.00 0.00 C ATOM 723 C SER A 22 -0.925 4.477 -7.860 1.00 0.00 C ATOM 724 O SER A 22 -1.626 5.411 -8.247 1.00 0.00 O ATOM 725 CB SER A 22 -1.855 2.624 -9.284 1.00 0.00 C ATOM 726 OG SER A 22 -1.545 1.507 -10.106 1.00 0.00 O ATOM 0 H SER A 22 -0.178 1.450 -7.911 1.00 0.00 H new ATOM 0 HA SER A 22 -0.040 3.709 -9.647 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.452 2.299 -8.432 1.00 0.00 H new ATOM 0 HB3 SER A 22 -2.461 3.336 -9.845 1.00 0.00 H new ATOM 0 HG SER A 22 -1.083 0.827 -9.573 1.00 0.00 H new ATOM 732 N LEU A 23 -0.425 4.408 -6.633 1.00 0.00 N ATOM 733 CA LEU A 23 -0.662 5.443 -5.640 1.00 0.00 C ATOM 734 C LEU A 23 0.606 6.255 -5.374 1.00 0.00 C ATOM 735 O LEU A 23 0.676 7.001 -4.397 1.00 0.00 O ATOM 736 CB LEU A 23 -1.138 4.803 -4.340 1.00 0.00 C ATOM 737 CG LEU A 23 -2.479 4.079 -4.423 1.00 0.00 C ATOM 738 CD1 LEU A 23 -2.785 3.389 -3.105 1.00 0.00 C ATOM 739 CD2 LEU A 23 -3.590 5.052 -4.788 1.00 0.00 C ATOM 0 H LEU A 23 0.153 3.636 -6.301 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.426 6.118 -6.026 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.381 4.094 -4.005 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.209 5.578 -3.577 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.418 3.322 -5.205 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -3.744 2.876 -3.177 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -2.002 2.664 -2.883 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -2.829 4.131 -2.308 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -4.538 4.518 -4.842 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -3.656 5.831 -4.028 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -3.373 5.506 -5.755 1.00 0.00 H new ATOM 751 N CYS A 24 1.596 6.110 -6.243 1.00 0.00 N ATOM 752 CA CYS A 24 2.849 6.840 -6.098 1.00 0.00 C ATOM 753 C CYS A 24 2.873 8.047 -7.027 1.00 0.00 C ATOM 754 O CYS A 24 3.672 8.974 -6.778 1.00 0.00 O ATOM 755 CB CYS A 24 4.047 5.934 -6.394 1.00 0.00 C ATOM 756 SG CYS A 24 4.152 4.455 -5.333 1.00 0.00 S ATOM 757 OXT CYS A 24 2.097 8.047 -8.007 1.00 0.00 O ATOM 0 H CYS A 24 1.557 5.494 -7.055 1.00 0.00 H new ATOM 0 HA CYS A 24 2.919 7.183 -5.066 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.998 5.616 -7.436 1.00 0.00 H new ATOM 0 HB3 CYS A 24 4.963 6.514 -6.280 1.00 0.00 H new