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+ 147:sc= 0.865 (180deg=-0.855) USER MOD Set 1.2: A 21 SER OG : rot -89:sc= -1.92! USER MOD Set 1.3: B 21 THR OG1 : rot -77:sc= 0.744 USER MOD Single : A 1 ASP N :NH3+ -124:sc= -0.0234 (180deg=-2.43!) USER MOD Single : A 7 SER OG : rot 98:sc=0.000956 USER MOD Single : A 8 SER OG : rot 74:sc= 1.2 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 79:sc= 0.664 USER MOD Single : A 18 SER OG : rot 107:sc= 1.42 USER MOD Single : A 22 SER OG : rot 78:sc= 1.23 USER MOD Single : B 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 82 N GLY B 6 1.595 -8.109 -2.912 1.00 0.00 N ATOM 83 CA GLY B 6 0.463 -8.913 -3.329 1.00 0.00 C ATOM 84 C GLY B 6 -0.175 -9.617 -2.155 1.00 0.00 C ATOM 85 O GLY B 6 -0.261 -10.842 -2.131 1.00 0.00 O ATOM 0 HA2 GLY B 6 -0.275 -8.278 -3.819 1.00 0.00 H new ATOM 0 HA3 GLY B 6 0.789 -9.649 -4.064 1.00 0.00 H new ATOM 89 N VAL B 7 -0.613 -8.840 -1.171 1.00 0.00 N ATOM 90 CA VAL B 7 -1.238 -9.399 0.028 1.00 0.00 C ATOM 91 C VAL B 7 -2.309 -8.460 0.562 1.00 0.00 C ATOM 92 O VAL B 7 -2.648 -7.472 -0.083 1.00 0.00 O ATOM 93 CB VAL B 7 -0.209 -9.663 1.158 1.00 0.00 C ATOM 94 CG1 VAL B 7 0.716 -10.821 0.813 1.00 0.00 C ATOM 95 CG2 VAL B 7 0.599 -8.408 1.457 1.00 0.00 C ATOM 0 H VAL B 7 -0.548 -7.822 -1.177 1.00 0.00 H new ATOM 0 HA VAL B 7 -1.681 -10.349 -0.270 1.00 0.00 H new ATOM 0 HB VAL B 7 -0.769 -9.938 2.052 1.00 0.00 H new ATOM 0 HG11 VAL B 7 1.423 -10.977 1.628 1.00 0.00 H new ATOM 0 HG12 VAL B 7 0.127 -11.726 0.666 1.00 0.00 H new ATOM 0 HG13 VAL B 7 1.262 -10.591 -0.102 1.00 0.00 H new ATOM 0 HG21 VAL B 7 1.314 -8.617 2.253 1.00 0.00 H new ATOM 0 HG22 VAL B 7 1.135 -8.098 0.560 1.00 0.00 H new ATOM 0 HG23 VAL B 7 -0.072 -7.610 1.773 1.00 0.00 H new ATOM 105 N ARG B 8 -2.823 -8.764 1.744 1.00 0.00 N ATOM 106 CA ARG B 8 -3.841 -7.942 2.368 1.00 0.00 C ATOM 107 C ARG B 8 -3.189 -6.819 3.158 1.00 0.00 C ATOM 108 O ARG B 8 -2.296 -7.048 3.974 1.00 0.00 O ATOM 109 CB ARG B 8 -4.723 -8.775 3.293 1.00 0.00 C ATOM 110 CG ARG B 8 -5.325 -10.000 2.623 1.00 0.00 C ATOM 111 CD ARG B 8 -6.233 -10.773 3.566 1.00 0.00 C ATOM 112 NE ARG B 8 -7.353 -9.962 4.043 1.00 0.00 N ATOM 113 CZ ARG B 8 -8.325 -10.418 4.833 1.00 0.00 C ATOM 114 NH1 ARG B 8 -8.338 -11.691 5.216 1.00 0.00 N ATOM 115 NH2 ARG B 8 -9.288 -9.595 5.229 1.00 0.00 N ATOM 0 H ARG B 8 -2.548 -9.580 2.291 1.00 0.00 H new ATOM 0 HA ARG B 8 -4.466 -7.519 1.582 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -4.133 -9.095 4.152 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -5.529 -8.148 3.675 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -5.892 -9.692 1.745 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -4.525 -10.652 2.273 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -6.617 -11.656 3.055 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -5.653 -11.126 4.419 1.00 0.00 H new ATOM 0 HE ARG B 8 -7.393 -8.985 3.753 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -7.602 -12.325 4.905 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -9.084 -12.034 5.821 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -9.281 -8.620 4.929 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -10.035 -9.937 5.834 1.00 0.00 H new ATOM 129 N LEU B 9 -3.646 -5.616 2.903 1.00 0.00 N ATOM 130 CA LEU B 9 -3.136 -4.421 3.578 1.00 0.00 C ATOM 131 C LEU B 9 -4.279 -3.643 4.216 1.00 0.00 C ATOM 132 O LEU B 9 -5.177 -3.167 3.524 1.00 0.00 O ATOM 133 CB LEU B 9 -2.385 -3.510 2.595 1.00 0.00 C ATOM 134 CG LEU B 9 -1.010 -3.999 2.117 1.00 0.00 C ATOM 135 CD1 LEU B 9 -0.216 -4.609 3.264 1.00 0.00 C ATOM 136 CD2 LEU B 9 -1.147 -4.982 0.967 1.00 0.00 C ATOM 0 H LEU B 9 -4.382 -5.426 2.223 1.00 0.00 H new ATOM 0 HA LEU B 9 -2.443 -4.748 4.353 1.00 0.00 H new ATOM 0 HB2 LEU B 9 -3.016 -3.360 1.719 1.00 0.00 H new ATOM 0 HB3 LEU B 9 -2.255 -2.535 3.065 1.00 0.00 H new ATOM 0 HG LEU B 9 -0.459 -3.133 1.752 1.00 0.00 H new ATOM 0 HD11 LEU B 9 0.753 -4.947 2.897 1.00 0.00 H new ATOM 0 HD12 LEU B 9 -0.068 -3.861 4.043 1.00 0.00 H new ATOM 0 HD13 LEU B 9 -0.764 -5.457 3.675 1.00 0.00 H new ATOM 0 HD21 LEU B 9 -0.157 -5.311 0.650 1.00 0.00 H new ATOM 0 HD22 LEU B 9 -1.729 -5.844 1.293 1.00 0.00 H new ATOM 0 HD23 LEU B 9 -1.653 -4.497 0.132 1.00 0.00 H new ATOM 148 N CYS B 10 -4.249 -3.521 5.535 1.00 0.00 N ATOM 149 CA CYS B 10 -5.297 -2.809 6.254 1.00 0.00 C ATOM 150 C CYS B 10 -4.775 -1.527 6.901 1.00 0.00 C ATOM 151 O CYS B 10 -3.865 -1.570 7.730 1.00 0.00 O ATOM 152 CB CYS B 10 -5.896 -3.712 7.335 1.00 0.00 C ATOM 153 SG CYS B 10 -6.601 -5.267 6.702 1.00 0.00 S ATOM 0 H CYS B 10 -3.513 -3.904 6.128 1.00 0.00 H new ATOM 0 HA CYS B 10 -6.062 -2.535 5.527 1.00 0.00 H new ATOM 0 HB2 CYS B 10 -5.122 -3.948 8.065 1.00 0.00 H new ATOM 0 HB3 CYS B 10 -6.675 -3.161 7.862 1.00 0.00 H new ATOM 158 N GLY B 11 -5.384 -0.401 6.532 1.00 0.00 N ATOM 159 CA GLY B 11 -5.020 0.895 7.092 1.00 0.00 C ATOM 160 C GLY B 11 -3.530 1.194 7.066 1.00 0.00 C ATOM 161 O GLY B 11 -2.967 1.514 6.021 1.00 0.00 O ATOM 0 H GLY B 11 -6.136 -0.363 5.844 1.00 0.00 H new ATOM 0 HA2 GLY B 11 -5.545 1.676 6.541 1.00 0.00 H new ATOM 0 HA3 GLY B 11 -5.370 0.943 8.123 1.00 0.00 H new ATOM 165 N ARG B 12 -2.903 1.098 8.233 1.00 0.00 N ATOM 166 CA ARG B 12 -1.474 1.363 8.381 1.00 0.00 C ATOM 167 C ARG B 12 -0.623 0.473 7.479 1.00 0.00 C ATOM 168 O ARG B 12 0.421 0.905 6.983 1.00 0.00 O ATOM 169 CB ARG B 12 -1.043 1.184 9.841 1.00 0.00 C ATOM 170 CG ARG B 12 -1.683 -0.011 10.536 1.00 0.00 C ATOM 171 CD ARG B 12 -0.925 -0.394 11.797 1.00 0.00 C ATOM 172 NE ARG B 12 0.240 -1.222 11.496 1.00 0.00 N ATOM 173 CZ ARG B 12 1.178 -1.562 12.370 1.00 0.00 C ATOM 174 NH1 ARG B 12 1.139 -1.105 13.619 1.00 0.00 N ATOM 175 NH2 ARG B 12 2.159 -2.368 11.983 1.00 0.00 N ATOM 0 H ARG B 12 -3.368 0.835 9.102 1.00 0.00 H new ATOM 0 HA ARG B 12 -1.310 2.397 8.076 1.00 0.00 H new ATOM 0 HB2 ARG B 12 0.041 1.075 9.878 1.00 0.00 H new ATOM 0 HB3 ARG B 12 -1.291 2.089 10.396 1.00 0.00 H new ATOM 0 HG2 ARG B 12 -2.717 0.225 10.789 1.00 0.00 H new ATOM 0 HG3 ARG B 12 -1.708 -0.860 9.853 1.00 0.00 H new ATOM 0 HD2 ARG B 12 -0.605 0.509 12.318 1.00 0.00 H new ATOM 0 HD3 ARG B 12 -1.590 -0.933 12.472 1.00 0.00 H new ATOM 0 HE ARG B 12 0.340 -1.565 10.541 1.00 0.00 H new ATOM 0 HH11 ARG B 12 0.383 -0.487 13.913 1.00 0.00 H new ATOM 0 HH12 ARG B 12 1.866 -1.373 14.283 1.00 0.00 H new ATOM 0 HH21 ARG B 12 2.184 -2.717 11.025 1.00 0.00 H new ATOM 0 HH22 ARG B 12 2.888 -2.638 12.644 1.00 0.00 H new ATOM 189 N GLU B 13 -1.072 -0.757 7.255 1.00 0.00 N ATOM 190 CA GLU B 13 -0.342 -1.681 6.407 1.00 0.00 C ATOM 191 C GLU B 13 -0.447 -1.226 4.969 1.00 0.00 C ATOM 192 O GLU B 13 0.492 -1.348 4.194 1.00 0.00 O ATOM 193 CB GLU B 13 -0.885 -3.101 6.568 1.00 0.00 C ATOM 194 CG GLU B 13 -0.789 -3.614 7.993 1.00 0.00 C ATOM 195 CD GLU B 13 0.625 -3.545 8.534 1.00 0.00 C ATOM 196 OE1 GLU B 13 1.501 -4.254 8.002 1.00 0.00 O ATOM 197 OE2 GLU B 13 0.862 -2.771 9.482 1.00 0.00 O ATOM 0 H GLU B 13 -1.935 -1.133 7.649 1.00 0.00 H new ATOM 0 HA GLU B 13 0.707 -1.691 6.703 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -1.927 -3.124 6.249 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -0.334 -3.772 5.908 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -1.450 -3.029 8.633 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -1.140 -4.645 8.030 1.00 0.00 H new ATOM 204 N PHE B 14 -1.601 -0.670 4.647 1.00 0.00 N ATOM 205 CA PHE B 14 -1.876 -0.147 3.323 1.00 0.00 C ATOM 206 C PHE B 14 -0.923 0.989 2.996 1.00 0.00 C ATOM 207 O PHE B 14 -0.245 0.969 1.974 1.00 0.00 O ATOM 208 CB PHE B 14 -3.318 0.351 3.288 1.00 0.00 C ATOM 209 CG PHE B 14 -3.716 1.017 1.998 1.00 0.00 C ATOM 210 CD1 PHE B 14 -3.638 0.338 0.793 1.00 0.00 C ATOM 211 CD2 PHE B 14 -4.171 2.325 2.000 1.00 0.00 C ATOM 212 CE1 PHE B 14 -4.006 0.956 -0.388 1.00 0.00 C ATOM 213 CE2 PHE B 14 -4.541 2.946 0.823 1.00 0.00 C ATOM 214 CZ PHE B 14 -4.459 2.261 -0.371 1.00 0.00 C ATOM 0 H PHE B 14 -2.377 -0.569 5.301 1.00 0.00 H new ATOM 0 HA PHE B 14 -1.736 -0.932 2.580 1.00 0.00 H new ATOM 0 HB2 PHE B 14 -3.985 -0.492 3.468 1.00 0.00 H new ATOM 0 HB3 PHE B 14 -3.466 1.055 4.107 1.00 0.00 H new ATOM 0 HD1 PHE B 14 -3.287 -0.683 0.776 1.00 0.00 H new ATOM 0 HD2 PHE B 14 -4.237 2.866 2.933 1.00 0.00 H new ATOM 0 HE1 PHE B 14 -3.939 0.419 -1.323 1.00 0.00 H new ATOM 0 HE2 PHE B 14 -4.894 3.967 0.838 1.00 0.00 H new ATOM 0 HZ PHE B 14 -4.749 2.744 -1.292 1.00 0.00 H new ATOM 224 N ILE B 15 -0.883 1.975 3.878 1.00 0.00 N ATOM 225 CA ILE B 15 -0.021 3.135 3.694 1.00 0.00 C ATOM 226 C ILE B 15 1.446 2.732 3.602 1.00 0.00 C ATOM 227 O ILE B 15 2.144 3.127 2.666 1.00 0.00 O ATOM 228 CB ILE B 15 -0.205 4.160 4.835 1.00 0.00 C ATOM 229 CG1 ILE B 15 -1.677 4.564 4.951 1.00 0.00 C ATOM 230 CG2 ILE B 15 0.670 5.386 4.599 1.00 0.00 C ATOM 231 CD1 ILE B 15 -1.970 5.475 6.126 1.00 0.00 C ATOM 0 H ILE B 15 -1.440 1.996 4.733 1.00 0.00 H new ATOM 0 HA ILE B 15 -0.315 3.600 2.753 1.00 0.00 H new ATOM 0 HB ILE B 15 0.103 3.696 5.772 1.00 0.00 H new ATOM 0 HG12 ILE B 15 -1.981 5.064 4.031 1.00 0.00 H new ATOM 0 HG13 ILE B 15 -2.285 3.664 5.040 1.00 0.00 H new ATOM 0 HG21 ILE B 15 0.527 6.097 5.413 1.00 0.00 H new ATOM 0 HG22 ILE B 15 1.717 5.084 4.560 1.00 0.00 H new ATOM 0 HG23 ILE B 15 0.393 5.855 3.655 1.00 0.00 H new ATOM 0 HD11 ILE B 15 -3.032 5.718 6.142 1.00 0.00 H new ATOM 0 HD12 ILE B 15 -1.699 4.971 7.054 1.00 0.00 H new ATOM 0 HD13 ILE B 15 -1.390 6.392 6.029 1.00 0.00 H new ATOM 243 N ARG B 16 1.916 1.936 4.559 1.00 0.00 N ATOM 244 CA ARG B 16 3.302 1.494 4.539 1.00 0.00 C ATOM 245 C ARG B 16 3.585 0.662 3.294 1.00 0.00 C ATOM 246 O ARG B 16 4.681 0.724 2.747 1.00 0.00 O ATOM 247 CB ARG B 16 3.668 0.720 5.805 1.00 0.00 C ATOM 248 CG ARG B 16 4.065 1.614 6.978 1.00 0.00 C ATOM 249 CD ARG B 16 5.225 2.545 6.621 1.00 0.00 C ATOM 250 NE ARG B 16 4.767 3.894 6.264 1.00 0.00 N ATOM 251 CZ ARG B 16 5.562 4.867 5.787 1.00 0.00 C ATOM 252 NH1 ARG B 16 6.851 4.643 5.559 1.00 0.00 N ATOM 253 NH2 ARG B 16 5.058 6.068 5.529 1.00 0.00 N ATOM 0 H ARG B 16 1.366 1.590 5.345 1.00 0.00 H new ATOM 0 HA ARG B 16 3.930 2.385 4.509 1.00 0.00 H new ATOM 0 HB2 ARG B 16 2.820 0.103 6.101 1.00 0.00 H new ATOM 0 HB3 ARG B 16 4.492 0.043 5.581 1.00 0.00 H new ATOM 0 HG2 ARG B 16 3.205 2.208 7.288 1.00 0.00 H new ATOM 0 HG3 ARG B 16 4.347 0.993 7.828 1.00 0.00 H new ATOM 0 HD2 ARG B 16 5.911 2.608 7.466 1.00 0.00 H new ATOM 0 HD3 ARG B 16 5.785 2.121 5.787 1.00 0.00 H new ATOM 0 HE ARG B 16 3.777 4.107 6.387 1.00 0.00 H new ATOM 0 HH11 ARG B 16 7.250 3.723 5.746 1.00 0.00 H new ATOM 0 HH12 ARG B 16 7.442 5.391 5.197 1.00 0.00 H new ATOM 0 HH21 ARG B 16 4.068 6.252 5.693 1.00 0.00 H new ATOM 0 HH22 ARG B 16 5.661 6.807 5.167 1.00 0.00 H new ATOM 267 N ALA B 17 2.587 -0.088 2.834 1.00 0.00 N ATOM 268 CA ALA B 17 2.734 -0.899 1.631 1.00 0.00 C ATOM 269 C ALA B 17 2.936 -0.007 0.422 1.00 0.00 C ATOM 270 O ALA B 17 3.749 -0.308 -0.448 1.00 0.00 O ATOM 271 CB ALA B 17 1.531 -1.801 1.420 1.00 0.00 C ATOM 0 H ALA B 17 1.670 -0.150 3.276 1.00 0.00 H new ATOM 0 HA ALA B 17 3.611 -1.534 1.760 1.00 0.00 H new ATOM 0 HB1 ALA B 17 1.673 -2.392 0.515 1.00 0.00 H new ATOM 0 HB2 ALA B 17 1.422 -2.468 2.275 1.00 0.00 H new ATOM 0 HB3 ALA B 17 0.633 -1.192 1.318 1.00 0.00 H new ATOM 277 N VAL B 18 2.209 1.104 0.388 1.00 0.00 N ATOM 278 CA VAL B 18 2.329 2.064 -0.705 1.00 0.00 C ATOM 279 C VAL B 18 3.752 2.563 -0.757 1.00 0.00 C ATOM 280 O VAL B 18 4.405 2.562 -1.802 1.00 0.00 O ATOM 281 CB VAL B 18 1.383 3.267 -0.507 1.00 0.00 C ATOM 282 CG1 VAL B 18 1.567 4.297 -1.611 1.00 0.00 C ATOM 283 CG2 VAL B 18 -0.066 2.816 -0.444 1.00 0.00 C ATOM 0 H VAL B 18 1.530 1.363 1.104 1.00 0.00 H new ATOM 0 HA VAL B 18 2.056 1.565 -1.635 1.00 0.00 H new ATOM 0 HB VAL B 18 1.640 3.734 0.444 1.00 0.00 H new ATOM 0 HG11 VAL B 18 0.888 5.133 -1.445 1.00 0.00 H new ATOM 0 HG12 VAL B 18 2.595 4.658 -1.604 1.00 0.00 H new ATOM 0 HG13 VAL B 18 1.350 3.839 -2.576 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -0.711 3.683 -0.304 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -0.331 2.313 -1.374 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -0.197 2.128 0.391 1.00 0.00 H new ATOM 293 N ILE B 19 4.237 2.958 0.398 1.00 0.00 N ATOM 294 CA ILE B 19 5.590 3.441 0.518 1.00 0.00 C ATOM 295 C ILE B 19 6.569 2.366 0.087 1.00 0.00 C ATOM 296 O ILE B 19 7.430 2.604 -0.755 1.00 0.00 O ATOM 297 CB ILE B 19 5.919 3.832 1.969 1.00 0.00 C ATOM 298 CG1 ILE B 19 4.770 4.628 2.590 1.00 0.00 C ATOM 299 CG2 ILE B 19 7.212 4.625 2.014 1.00 0.00 C ATOM 300 CD1 ILE B 19 4.341 5.821 1.776 1.00 0.00 C ATOM 0 H ILE B 19 3.710 2.953 1.271 1.00 0.00 H new ATOM 0 HA ILE B 19 5.678 4.319 -0.122 1.00 0.00 H new ATOM 0 HB ILE B 19 6.049 2.922 2.555 1.00 0.00 H new ATOM 0 HG12 ILE B 19 3.914 3.966 2.725 1.00 0.00 H new ATOM 0 HG13 ILE B 19 5.070 4.967 3.582 1.00 0.00 H new ATOM 0 HG21 ILE B 19 7.436 4.897 3.045 1.00 0.00 H new ATOM 0 HG22 ILE B 19 8.025 4.019 1.614 1.00 0.00 H new ATOM 0 HG23 ILE B 19 7.105 5.530 1.415 1.00 0.00 H new ATOM 0 HD11 ILE B 19 3.523 6.332 2.283 1.00 0.00 H new ATOM 0 HD12 ILE B 19 5.182 6.505 1.663 1.00 0.00 H new ATOM 0 HD13 ILE B 19 4.008 5.490 0.793 1.00 0.00 H new ATOM 312 N PHE B 20 6.414 1.193 0.683 1.00 0.00 N ATOM 313 CA PHE B 20 7.271 0.036 0.421 1.00 0.00 C ATOM 314 C PHE B 20 7.310 -0.361 -1.048 1.00 0.00 C ATOM 315 O PHE B 20 8.379 -0.634 -1.591 1.00 0.00 O ATOM 316 CB PHE B 20 6.809 -1.152 1.264 1.00 0.00 C ATOM 317 CG PHE B 20 7.516 -1.265 2.584 1.00 0.00 C ATOM 318 CD1 PHE B 20 8.020 -0.141 3.227 1.00 0.00 C ATOM 319 CD2 PHE B 20 7.673 -2.501 3.188 1.00 0.00 C ATOM 320 CE1 PHE B 20 8.666 -0.254 4.440 1.00 0.00 C ATOM 321 CE2 PHE B 20 8.319 -2.618 4.401 1.00 0.00 C ATOM 322 CZ PHE B 20 8.816 -1.493 5.029 1.00 0.00 C ATOM 0 H PHE B 20 5.683 1.011 1.371 1.00 0.00 H new ATOM 0 HA PHE B 20 8.285 0.327 0.697 1.00 0.00 H new ATOM 0 HB2 PHE B 20 5.737 -1.065 1.442 1.00 0.00 H new ATOM 0 HB3 PHE B 20 6.965 -2.071 0.698 1.00 0.00 H new ATOM 0 HD1 PHE B 20 7.905 0.832 2.772 1.00 0.00 H new ATOM 0 HD2 PHE B 20 7.285 -3.385 2.703 1.00 0.00 H new ATOM 0 HE1 PHE B 20 9.055 0.627 4.929 1.00 0.00 H new ATOM 0 HE2 PHE B 20 8.436 -3.589 4.859 1.00 0.00 H new ATOM 0 HZ PHE B 20 9.321 -1.583 5.979 1.00 0.00 H new ATOM 332 N THR B 21 6.155 -0.409 -1.684 1.00 0.00 N ATOM 333 CA THR B 21 6.080 -0.789 -3.082 1.00 0.00 C ATOM 334 C THR B 21 6.817 0.216 -3.958 1.00 0.00 C ATOM 335 O THR B 21 7.474 -0.146 -4.936 1.00 0.00 O ATOM 336 CB THR B 21 4.620 -0.900 -3.565 1.00 0.00 C ATOM 337 OG1 THR B 21 3.886 0.264 -3.200 1.00 0.00 O ATOM 338 CG2 THR B 21 3.937 -2.133 -3.002 1.00 0.00 C ATOM 0 H THR B 21 5.256 -0.190 -1.255 1.00 0.00 H new ATOM 0 HA THR B 21 6.554 -1.767 -3.169 1.00 0.00 H new ATOM 0 HB THR B 21 4.642 -0.989 -4.651 1.00 0.00 H new ATOM 0 HG1 THR B 21 3.655 0.220 -2.249 1.00 0.00 H new ATOM 0 HG21 THR B 21 2.910 -2.177 -3.364 1.00 0.00 H new ATOM 0 HG22 THR B 21 4.474 -3.025 -3.324 1.00 0.00 H new ATOM 0 HG23 THR B 21 3.936 -2.083 -1.913 1.00 0.00 H new ATOM 346 N CYS B 22 6.668 1.481 -3.615 1.00 0.00 N ATOM 347 CA CYS B 22 7.279 2.563 -4.370 1.00 0.00 C ATOM 348 C CYS B 22 8.752 2.793 -4.015 1.00 0.00 C ATOM 349 O CYS B 22 9.451 3.507 -4.733 1.00 0.00 O ATOM 350 CB CYS B 22 6.472 3.833 -4.151 1.00 0.00 C ATOM 351 SG CYS B 22 4.713 3.633 -4.562 1.00 0.00 S ATOM 0 H CYS B 22 6.123 1.789 -2.810 1.00 0.00 H new ATOM 0 HA CYS B 22 7.267 2.279 -5.422 1.00 0.00 H new ATOM 0 HB2 CYS B 22 6.564 4.141 -3.109 1.00 0.00 H new ATOM 0 HB3 CYS B 22 6.893 4.634 -4.758 1.00 0.00 H new ATOM 356 N GLY B 23 9.228 2.209 -2.919 1.00 0.00 N ATOM 357 CA GLY B 23 10.622 2.400 -2.542 1.00 0.00 C ATOM 358 C GLY B 23 10.901 2.076 -1.087 1.00 0.00 C ATOM 359 O GLY B 23 12.002 1.667 -0.732 1.00 0.00 O ATOM 0 H GLY B 23 8.685 1.615 -2.292 1.00 0.00 H new ATOM 0 HA2 GLY B 23 11.251 1.773 -3.174 1.00 0.00 H new ATOM 0 HA3 GLY B 23 10.905 3.434 -2.737 1.00 0.00 H new ATOM 363 N GLY B 24 9.903 2.276 -0.243 1.00 0.00 N ATOM 364 CA GLY B 24 10.043 2.013 1.175 1.00 0.00 C ATOM 365 C GLY B 24 10.620 3.191 1.928 1.00 0.00 C ATOM 366 O GLY B 24 10.079 3.604 2.948 1.00 0.00 O ATOM 0 H GLY B 24 8.984 2.621 -0.519 1.00 0.00 H new ATOM 0 HA2 GLY B 24 9.068 1.761 1.593 1.00 0.00 H new ATOM 0 HA3 GLY B 24 10.685 1.144 1.318 1.00 0.00 H new ATOM 370 N SER B 25 11.713 3.737 1.426 1.00 0.00 N ATOM 371 CA SER B 25 12.351 4.877 2.061 1.00 0.00 C ATOM 372 C SER B 25 12.074 6.155 1.271 1.00 0.00 C ATOM 373 O SER B 25 12.954 6.993 1.083 1.00 0.00 O ATOM 374 CB SER B 25 13.854 4.628 2.180 1.00 0.00 C ATOM 375 OG SER B 25 14.108 3.347 2.730 1.00 0.00 O ATOM 0 H SER B 25 12.178 3.409 0.579 1.00 0.00 H new ATOM 0 HA SER B 25 11.937 5.004 3.061 1.00 0.00 H new ATOM 0 HB2 SER B 25 14.319 4.706 1.197 1.00 0.00 H new ATOM 0 HB3 SER B 25 14.306 5.395 2.809 1.00 0.00 H new ATOM 0 HG SER B 25 15.075 3.206 2.797 1.00 0.00 H new ATOM 381 N ARG B 26 10.837 6.293 0.812 1.00 0.00 N ATOM 382 CA ARG B 26 10.424 7.463 0.048 1.00 0.00 C ATOM 383 C ARG B 26 9.706 8.451 0.950 1.00 0.00 C ATOM 384 O ARG B 26 9.823 9.666 0.793 1.00 0.00 O ATOM 385 CB ARG B 26 9.518 7.045 -1.114 1.00 0.00 C ATOM 386 CG ARG B 26 9.075 8.201 -2.007 1.00 0.00 C ATOM 387 CD ARG B 26 8.345 7.703 -3.247 1.00 0.00 C ATOM 388 NE ARG B 26 7.472 8.731 -3.827 1.00 0.00 N ATOM 389 CZ ARG B 26 6.727 8.553 -4.925 1.00 0.00 C ATOM 390 NH1 ARG B 26 6.858 7.449 -5.653 1.00 0.00 N ATOM 391 NH2 ARG B 26 5.868 9.491 -5.312 1.00 0.00 N ATOM 0 H ARG B 26 10.098 5.605 0.957 1.00 0.00 H new ATOM 0 HA ARG B 26 11.311 7.946 -0.361 1.00 0.00 H new ATOM 0 HB2 ARG B 26 10.043 6.310 -1.724 1.00 0.00 H new ATOM 0 HB3 ARG B 26 8.633 6.552 -0.711 1.00 0.00 H new ATOM 0 HG2 ARG B 26 8.423 8.868 -1.443 1.00 0.00 H new ATOM 0 HG3 ARG B 26 9.946 8.785 -2.306 1.00 0.00 H new ATOM 0 HD2 ARG B 26 9.074 7.385 -3.992 1.00 0.00 H new ATOM 0 HD3 ARG B 26 7.750 6.827 -2.989 1.00 0.00 H new ATOM 0 HE ARG B 26 7.430 9.639 -3.364 1.00 0.00 H new ATOM 0 HH11 ARG B 26 7.529 6.732 -5.376 1.00 0.00 H new ATOM 0 HH12 ARG B 26 6.288 7.318 -6.489 1.00 0.00 H new ATOM 0 HH21 ARG B 26 5.774 10.351 -4.772 1.00 0.00 H new ATOM 0 HH22 ARG B 26 5.303 9.351 -6.149 1.00 0.00 H new ATOM 405 N TRP B 27 8.955 7.889 1.873 1.00 0.00 N ATOM 406 CA TRP B 27 8.156 8.644 2.836 1.00 0.00 C ATOM 407 C TRP B 27 7.515 7.688 3.841 1.00 0.00 C ATOM 408 O TRP B 27 8.122 6.631 4.125 1.00 0.00 O ATOM 409 CB TRP B 27 7.068 9.498 2.136 1.00 0.00 C ATOM 410 CG TRP B 27 6.463 8.889 0.890 1.00 0.00 C ATOM 411 CD1 TRP B 27 6.580 7.600 0.454 1.00 0.00 C ATOM 412 CD2 TRP B 27 5.633 9.553 -0.071 1.00 0.00 C ATOM 413 NE1 TRP B 27 5.907 7.431 -0.726 1.00 0.00 N ATOM 414 CE2 TRP B 27 5.302 8.610 -1.064 1.00 0.00 C ATOM 415 CE3 TRP B 27 5.138 10.855 -0.191 1.00 0.00 C ATOM 416 CZ2 TRP B 27 4.504 8.928 -2.158 1.00 0.00 C ATOM 417 CZ3 TRP B 27 4.343 11.166 -1.277 1.00 0.00 C ATOM 418 CH2 TRP B 27 4.032 10.207 -2.248 1.00 0.00 C ATOM 419 OXT TRP B 27 6.405 7.979 4.333 1.00 0.00 O ATOM 0 H TRP B 27 8.876 6.878 1.984 1.00 0.00 H new ATOM 0 HA TRP B 27 8.822 9.329 3.361 1.00 0.00 H new ATOM 0 HB2 TRP B 27 6.268 9.691 2.850 1.00 0.00 H new ATOM 0 HB3 TRP B 27 7.501 10.463 1.874 1.00 0.00 H new ATOM 0 HD1 TRP B 27 7.127 6.823 0.968 1.00 0.00 H new ATOM 0 HE1 TRP B 27 5.864 6.566 -1.265 1.00 0.00 H new ATOM 0 HE3 TRP B 27 5.373 11.603 0.551 1.00 0.00 H new ATOM 0 HZ2 TRP B 27 4.266 8.190 -2.910 1.00 0.00 H new ATOM 0 HZ3 TRP B 27 3.954 12.168 -1.379 1.00 0.00 H new ATOM 0 HH2 TRP B 27 3.407 10.483 -3.084 1.00 0.00 H new ATOM 431 N ASP A 1 -12.998 7.315 -0.385 1.00 0.00 N ATOM 432 CA ASP A 1 -12.279 8.070 -1.441 1.00 0.00 C ATOM 433 C ASP A 1 -11.511 7.115 -2.337 1.00 0.00 C ATOM 434 O ASP A 1 -11.850 5.937 -2.413 1.00 0.00 O ATOM 435 CB ASP A 1 -11.336 9.048 -0.752 1.00 0.00 C ATOM 436 CG ASP A 1 -10.391 8.350 0.187 1.00 0.00 C ATOM 437 OD1 ASP A 1 -9.360 7.839 -0.275 1.00 0.00 O ATOM 438 OD2 ASP A 1 -10.724 8.255 1.375 1.00 0.00 O ATOM 0 H1 ASP A 1 -14.012 7.544 -0.424 1.00 0.00 H new ATOM 0 H2 ASP A 1 -12.868 6.295 -0.538 1.00 0.00 H new ATOM 0 H3 ASP A 1 -12.619 7.576 0.548 1.00 0.00 H new ATOM 0 HA ASP A 1 -12.982 8.615 -2.071 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -10.764 9.592 -1.504 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -11.918 9.785 -0.199 1.00 0.00 H new ATOM 445 N VAL A 2 -10.478 7.618 -3.001 1.00 0.00 N ATOM 446 CA VAL A 2 -9.661 6.799 -3.886 1.00 0.00 C ATOM 447 C VAL A 2 -8.797 5.831 -3.082 1.00 0.00 C ATOM 448 O VAL A 2 -8.779 4.628 -3.349 1.00 0.00 O ATOM 449 CB VAL A 2 -8.753 7.670 -4.781 1.00 0.00 C ATOM 450 CG1 VAL A 2 -7.955 6.807 -5.750 1.00 0.00 C ATOM 451 CG2 VAL A 2 -9.576 8.702 -5.537 1.00 0.00 C ATOM 0 H VAL A 2 -10.186 8.593 -2.943 1.00 0.00 H new ATOM 0 HA VAL A 2 -10.342 6.234 -4.523 1.00 0.00 H new ATOM 0 HB VAL A 2 -8.049 8.196 -4.137 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -7.323 7.444 -6.369 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.330 6.112 -5.189 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.640 6.246 -6.387 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -8.918 9.306 -6.162 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -10.308 8.194 -6.165 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -10.093 9.347 -4.826 1.00 0.00 H new ATOM 461 N LEU A 3 -8.098 6.359 -2.085 1.00 0.00 N ATOM 462 CA LEU A 3 -7.247 5.542 -1.238 1.00 0.00 C ATOM 463 C LEU A 3 -8.080 4.648 -0.341 1.00 0.00 C ATOM 464 O LEU A 3 -7.855 3.449 -0.301 1.00 0.00 O ATOM 465 CB LEU A 3 -6.313 6.407 -0.389 1.00 0.00 C ATOM 466 CG LEU A 3 -5.295 7.237 -1.171 1.00 0.00 C ATOM 467 CD1 LEU A 3 -4.378 7.979 -0.215 1.00 0.00 C ATOM 468 CD2 LEU A 3 -4.483 6.349 -2.104 1.00 0.00 C ATOM 0 H LEU A 3 -8.106 7.350 -1.845 1.00 0.00 H new ATOM 0 HA LEU A 3 -6.638 4.918 -1.892 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -6.920 7.082 0.215 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -5.774 5.759 0.302 1.00 0.00 H new ATOM 0 HG LEU A 3 -5.834 7.966 -1.776 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -3.658 8.566 -0.784 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -4.970 8.642 0.416 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -3.847 7.261 0.411 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -3.764 6.958 -2.652 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -3.952 5.598 -1.520 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -5.151 5.855 -2.809 1.00 0.00 H new ATOM 480 N ALA A 4 -9.053 5.223 0.363 1.00 0.00 N ATOM 481 CA ALA A 4 -9.916 4.436 1.235 1.00 0.00 C ATOM 482 C ALA A 4 -10.642 3.383 0.415 1.00 0.00 C ATOM 483 O ALA A 4 -10.839 2.255 0.867 1.00 0.00 O ATOM 484 CB ALA A 4 -10.912 5.316 1.971 1.00 0.00 C ATOM 0 H ALA A 4 -9.261 6.221 0.346 1.00 0.00 H new ATOM 0 HA ALA A 4 -9.295 3.947 1.985 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -11.540 4.697 2.612 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -10.375 6.042 2.581 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -11.537 5.841 1.249 1.00 0.00 H new ATOM 490 N GLY A 5 -11.011 3.759 -0.805 1.00 0.00 N ATOM 491 CA GLY A 5 -11.683 2.838 -1.697 1.00 0.00 C ATOM 492 C GLY A 5 -10.820 1.628 -2.000 1.00 0.00 C ATOM 493 O GLY A 5 -11.280 0.489 -1.903 1.00 0.00 O ATOM 0 H GLY A 5 -10.855 4.690 -1.191 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -12.621 2.513 -1.247 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -11.935 3.349 -2.627 1.00 0.00 H new ATOM 497 N LEU A 6 -9.556 1.871 -2.344 1.00 0.00 N ATOM 498 CA LEU A 6 -8.635 0.781 -2.632 1.00 0.00 C ATOM 499 C LEU A 6 -8.265 0.071 -1.335 1.00 0.00 C ATOM 500 O LEU A 6 -8.182 -1.152 -1.288 1.00 0.00 O ATOM 501 CB LEU A 6 -7.381 1.298 -3.340 1.00 0.00 C ATOM 502 CG LEU A 6 -6.434 0.208 -3.854 1.00 0.00 C ATOM 503 CD1 LEU A 6 -7.147 -0.700 -4.844 1.00 0.00 C ATOM 504 CD2 LEU A 6 -5.204 0.828 -4.496 1.00 0.00 C ATOM 0 H LEU A 6 -9.153 2.804 -2.429 1.00 0.00 H new ATOM 0 HA LEU A 6 -9.125 0.073 -3.300 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -7.687 1.919 -4.182 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.832 1.941 -2.652 1.00 0.00 H new ATOM 0 HG LEU A 6 -6.114 -0.394 -3.003 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -6.457 -1.467 -5.197 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -7.998 -1.175 -4.355 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -7.498 -0.110 -5.691 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.544 0.038 -4.855 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -5.508 1.455 -5.334 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.677 1.436 -3.760 1.00 0.00 H new ATOM 516 N SER A 7 -8.067 0.862 -0.285 1.00 0.00 N ATOM 517 CA SER A 7 -7.721 0.361 1.039 1.00 0.00 C ATOM 518 C SER A 7 -8.726 -0.696 1.491 1.00 0.00 C ATOM 519 O SER A 7 -8.350 -1.730 2.049 1.00 0.00 O ATOM 520 CB SER A 7 -7.688 1.531 2.035 1.00 0.00 C ATOM 521 OG SER A 7 -7.243 1.124 3.318 1.00 0.00 O ATOM 0 H SER A 7 -8.143 1.878 -0.331 1.00 0.00 H new ATOM 0 HA SER A 7 -6.736 -0.104 0.999 1.00 0.00 H new ATOM 0 HB2 SER A 7 -7.031 2.313 1.654 1.00 0.00 H new ATOM 0 HB3 SER A 7 -8.684 1.965 2.118 1.00 0.00 H new ATOM 0 HG SER A 7 -6.290 1.331 3.415 1.00 0.00 H new ATOM 527 N SER A 8 -10.003 -0.436 1.225 1.00 0.00 N ATOM 528 CA SER A 8 -11.065 -1.363 1.581 1.00 0.00 C ATOM 529 C SER A 8 -10.842 -2.714 0.903 1.00 0.00 C ATOM 530 O SER A 8 -10.964 -3.760 1.532 1.00 0.00 O ATOM 531 CB SER A 8 -12.424 -0.786 1.182 1.00 0.00 C ATOM 532 OG SER A 8 -12.648 0.466 1.807 1.00 0.00 O ATOM 0 H SER A 8 -10.325 0.414 0.762 1.00 0.00 H new ATOM 0 HA SER A 8 -11.051 -1.512 2.661 1.00 0.00 H new ATOM 0 HB2 SER A 8 -12.470 -0.669 0.099 1.00 0.00 H new ATOM 0 HB3 SER A 8 -13.215 -1.482 1.461 1.00 0.00 H new ATOM 0 HG SER A 8 -12.097 1.151 1.374 1.00 0.00 H new ATOM 538 N SER A 9 -10.493 -2.680 -0.376 1.00 0.00 N ATOM 539 CA SER A 9 -10.233 -3.895 -1.136 1.00 0.00 C ATOM 540 C SER A 9 -8.906 -4.521 -0.712 1.00 0.00 C ATOM 541 O SER A 9 -8.803 -5.738 -0.607 1.00 0.00 O ATOM 542 CB SER A 9 -10.234 -3.584 -2.630 1.00 0.00 C ATOM 543 OG SER A 9 -11.444 -2.945 -3.004 1.00 0.00 O ATOM 0 H SER A 9 -10.383 -1.819 -0.911 1.00 0.00 H new ATOM 0 HA SER A 9 -11.024 -4.616 -0.930 1.00 0.00 H new ATOM 0 HB2 SER A 9 -9.387 -2.943 -2.875 1.00 0.00 H new ATOM 0 HB3 SER A 9 -10.111 -4.505 -3.199 1.00 0.00 H new ATOM 0 HG SER A 9 -11.428 -2.751 -3.964 1.00 0.00 H new ATOM 549 N CYS A 10 -7.901 -3.683 -0.463 1.00 0.00 N ATOM 550 CA CYS A 10 -6.589 -4.162 -0.039 1.00 0.00 C ATOM 551 C CYS A 10 -6.696 -4.920 1.281 1.00 0.00 C ATOM 552 O CYS A 10 -6.016 -5.922 1.490 1.00 0.00 O ATOM 553 CB CYS A 10 -5.601 -3.000 0.119 1.00 0.00 C ATOM 554 SG CYS A 10 -5.217 -2.106 -1.425 1.00 0.00 S ATOM 0 H CYS A 10 -7.971 -2.669 -0.548 1.00 0.00 H new ATOM 0 HA CYS A 10 -6.218 -4.835 -0.813 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -6.008 -2.292 0.841 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.672 -3.386 0.539 1.00 0.00 H new ATOM 559 N CYS A 11 -7.544 -4.436 2.170 1.00 0.00 N ATOM 560 CA CYS A 11 -7.727 -5.072 3.465 1.00 0.00 C ATOM 561 C CYS A 11 -8.673 -6.264 3.354 1.00 0.00 C ATOM 562 O CYS A 11 -8.432 -7.322 3.937 1.00 0.00 O ATOM 563 CB CYS A 11 -8.263 -4.062 4.482 1.00 0.00 C ATOM 564 SG CYS A 11 -8.483 -4.740 6.157 1.00 0.00 S ATOM 0 H CYS A 11 -8.117 -3.606 2.021 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.758 -5.435 3.808 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -7.579 -3.215 4.532 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -9.220 -3.679 4.128 1.00 0.00 H new ATOM 569 N LYS A 12 -9.754 -6.078 2.609 1.00 0.00 N ATOM 570 CA LYS A 12 -10.761 -7.118 2.416 1.00 0.00 C ATOM 571 C LYS A 12 -10.205 -8.309 1.655 1.00 0.00 C ATOM 572 O LYS A 12 -10.357 -9.453 2.078 1.00 0.00 O ATOM 573 CB LYS A 12 -11.944 -6.534 1.644 1.00 0.00 C ATOM 574 CG LYS A 12 -13.101 -7.491 1.422 1.00 0.00 C ATOM 575 CD LYS A 12 -14.327 -6.754 0.899 1.00 0.00 C ATOM 576 CE LYS A 12 -13.987 -5.883 -0.303 1.00 0.00 C ATOM 577 NZ LYS A 12 -15.168 -5.125 -0.798 1.00 0.00 N ATOM 0 H LYS A 12 -9.959 -5.206 2.122 1.00 0.00 H new ATOM 0 HA LYS A 12 -11.078 -7.467 3.399 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -12.313 -5.660 2.181 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -11.589 -6.186 0.674 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -12.807 -8.264 0.712 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -13.346 -7.994 2.357 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -15.095 -7.476 0.620 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -14.745 -6.134 1.692 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -13.196 -5.184 -0.031 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -13.597 -6.509 -1.105 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -14.891 -4.546 -1.616 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -15.914 -5.791 -1.082 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -15.526 -4.507 -0.042 1.00 0.00 H new ATOM 591 N TRP A 13 -9.586 -8.031 0.524 1.00 0.00 N ATOM 592 CA TRP A 13 -9.036 -9.077 -0.313 1.00 0.00 C ATOM 593 C TRP A 13 -7.515 -9.004 -0.366 1.00 0.00 C ATOM 594 O TRP A 13 -6.821 -9.974 -0.071 1.00 0.00 O ATOM 595 CB TRP A 13 -9.610 -8.956 -1.726 1.00 0.00 C ATOM 596 CG TRP A 13 -11.096 -9.130 -1.790 1.00 0.00 C ATOM 597 CD1 TRP A 13 -11.840 -10.082 -1.154 1.00 0.00 C ATOM 598 CD2 TRP A 13 -12.021 -8.332 -2.537 1.00 0.00 C ATOM 599 NE1 TRP A 13 -13.170 -9.920 -1.455 1.00 0.00 N ATOM 600 CE2 TRP A 13 -13.306 -8.855 -2.305 1.00 0.00 C ATOM 601 CE3 TRP A 13 -11.884 -7.226 -3.379 1.00 0.00 C ATOM 602 CZ2 TRP A 13 -14.447 -8.309 -2.886 1.00 0.00 C ATOM 603 CZ3 TRP A 13 -13.018 -6.684 -3.955 1.00 0.00 C ATOM 604 CH2 TRP A 13 -14.286 -7.225 -3.706 1.00 0.00 C ATOM 0 H TRP A 13 -9.452 -7.086 0.164 1.00 0.00 H new ATOM 0 HA TRP A 13 -9.312 -10.039 0.118 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -9.350 -7.978 -2.132 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -9.138 -9.702 -2.365 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -11.441 -10.850 -0.508 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -13.932 -10.499 -1.103 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -10.910 -6.802 -3.576 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -15.425 -8.726 -2.696 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -12.925 -5.829 -4.608 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -15.153 -6.778 -4.170 1.00 0.00 H new ATOM 615 N GLY A 14 -7.013 -7.845 -0.757 1.00 0.00 N ATOM 616 CA GLY A 14 -5.588 -7.634 -0.867 1.00 0.00 C ATOM 617 C GLY A 14 -5.255 -6.808 -2.088 1.00 0.00 C ATOM 618 O GLY A 14 -6.144 -6.485 -2.874 1.00 0.00 O ATOM 0 H GLY A 14 -7.579 -7.033 -1.004 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.221 -7.131 0.028 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.078 -8.596 -0.924 1.00 0.00 H new ATOM 622 N CYS A 15 -3.989 -6.457 -2.245 1.00 0.00 N ATOM 623 CA CYS A 15 -3.554 -5.651 -3.377 1.00 0.00 C ATOM 624 C CYS A 15 -2.135 -6.026 -3.793 1.00 0.00 C ATOM 625 O CYS A 15 -1.311 -6.415 -2.950 1.00 0.00 O ATOM 626 CB CYS A 15 -3.635 -4.159 -3.031 1.00 0.00 C ATOM 627 SG CYS A 15 -5.338 -3.522 -2.873 1.00 0.00 S ATOM 0 H CYS A 15 -3.242 -6.718 -1.602 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.219 -5.850 -4.217 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.105 -3.985 -2.095 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.116 -3.590 -3.802 1.00 0.00 H new ATOM 632 N SER A 16 -1.863 -5.918 -5.089 1.00 0.00 N ATOM 633 CA SER A 16 -0.557 -6.246 -5.640 1.00 0.00 C ATOM 634 C SER A 16 0.299 -4.994 -5.748 1.00 0.00 C ATOM 635 O SER A 16 -0.212 -3.876 -5.664 1.00 0.00 O ATOM 636 CB SER A 16 -0.714 -6.896 -7.017 1.00 0.00 C ATOM 637 OG SER A 16 -1.831 -7.766 -7.036 1.00 0.00 O ATOM 0 H SER A 16 -2.540 -5.602 -5.783 1.00 0.00 H new ATOM 0 HA SER A 16 -0.063 -6.951 -4.971 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.835 -6.124 -7.777 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.190 -7.451 -7.268 1.00 0.00 H new ATOM 0 HG SER A 16 -2.653 -7.241 -7.131 1.00 0.00 H new ATOM 643 N LYS A 17 1.601 -5.189 -5.928 1.00 0.00 N ATOM 644 CA LYS A 17 2.540 -4.078 -6.041 1.00 0.00 C ATOM 645 C LYS A 17 2.099 -3.096 -7.107 1.00 0.00 C ATOM 646 O LYS A 17 2.270 -1.897 -6.959 1.00 0.00 O ATOM 647 CB LYS A 17 3.936 -4.582 -6.399 1.00 0.00 C ATOM 648 CG LYS A 17 5.009 -3.509 -6.294 1.00 0.00 C ATOM 649 CD LYS A 17 6.233 -3.847 -7.130 1.00 0.00 C ATOM 650 CE LYS A 17 7.348 -2.831 -6.927 1.00 0.00 C ATOM 651 NZ LYS A 17 6.902 -1.436 -7.200 1.00 0.00 N ATOM 0 H LYS A 17 2.032 -6.111 -5.999 1.00 0.00 H new ATOM 0 HA LYS A 17 2.563 -3.579 -5.072 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.195 -5.411 -5.740 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.923 -4.975 -7.416 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.599 -2.553 -6.620 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.303 -3.391 -5.251 1.00 0.00 H new ATOM 0 HD2 LYS A 17 6.593 -4.841 -6.864 1.00 0.00 H new ATOM 0 HD3 LYS A 17 5.957 -3.879 -8.184 1.00 0.00 H new ATOM 0 HE2 LYS A 17 7.715 -2.898 -5.903 1.00 0.00 H new ATOM 0 HE3 LYS A 17 8.184 -3.077 -7.582 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 7.408 -0.780 -6.571 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 7.107 -1.194 -8.190 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 5.879 -1.359 -7.029 1.00 0.00 H new ATOM 665 N SER A 18 1.542 -3.618 -8.177 1.00 0.00 N ATOM 666 CA SER A 18 1.078 -2.791 -9.278 1.00 0.00 C ATOM 667 C SER A 18 0.027 -1.782 -8.812 1.00 0.00 C ATOM 668 O SER A 18 0.166 -0.572 -9.030 1.00 0.00 O ATOM 669 CB SER A 18 0.514 -3.695 -10.370 1.00 0.00 C ATOM 670 OG SER A 18 0.094 -4.934 -9.817 1.00 0.00 O ATOM 0 H SER A 18 1.397 -4.619 -8.312 1.00 0.00 H new ATOM 0 HA SER A 18 1.918 -2.219 -9.673 1.00 0.00 H new ATOM 0 HB2 SER A 18 -0.327 -3.204 -10.860 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.271 -3.868 -11.135 1.00 0.00 H new ATOM 0 HG SER A 18 -0.885 -4.965 -9.790 1.00 0.00 H new ATOM 676 N GLU A 19 -1.009 -2.287 -8.161 1.00 0.00 N ATOM 677 CA GLU A 19 -2.094 -1.457 -7.656 1.00 0.00 C ATOM 678 C GLU A 19 -1.600 -0.476 -6.606 1.00 0.00 C ATOM 679 O GLU A 19 -2.003 0.687 -6.584 1.00 0.00 O ATOM 680 CB GLU A 19 -3.197 -2.333 -7.057 1.00 0.00 C ATOM 681 CG GLU A 19 -3.877 -3.237 -8.069 1.00 0.00 C ATOM 682 CD GLU A 19 -3.165 -4.560 -8.219 1.00 0.00 C ATOM 683 OE1 GLU A 19 -3.293 -5.403 -7.309 1.00 0.00 O ATOM 684 OE2 GLU A 19 -2.439 -4.742 -9.216 1.00 0.00 O ATOM 0 H GLU A 19 -1.122 -3.282 -7.967 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.493 -0.890 -8.497 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -2.770 -2.947 -6.264 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -3.947 -1.691 -6.595 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -4.908 -3.414 -7.761 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -3.914 -2.735 -9.036 1.00 0.00 H new ATOM 691 N ILE A 20 -0.750 -0.961 -5.721 1.00 0.00 N ATOM 692 CA ILE A 20 -0.225 -0.144 -4.640 1.00 0.00 C ATOM 693 C ILE A 20 0.759 0.921 -5.130 1.00 0.00 C ATOM 694 O ILE A 20 0.676 2.079 -4.726 1.00 0.00 O ATOM 695 CB ILE A 20 0.450 -1.034 -3.581 1.00 0.00 C ATOM 696 CG1 ILE A 20 -0.479 -2.182 -3.181 1.00 0.00 C ATOM 697 CG2 ILE A 20 0.805 -0.213 -2.361 1.00 0.00 C ATOM 698 CD1 ILE A 20 0.122 -3.130 -2.165 1.00 0.00 C ATOM 0 H ILE A 20 -0.406 -1.921 -5.729 1.00 0.00 H new ATOM 0 HA ILE A 20 -1.073 0.379 -4.197 1.00 0.00 H new ATOM 0 HB ILE A 20 1.362 -1.451 -4.008 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.401 -1.766 -2.775 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.750 -2.746 -4.074 1.00 0.00 H new ATOM 0 HG21 ILE A 20 1.282 -0.853 -1.618 1.00 0.00 H new ATOM 0 HG22 ILE A 20 1.490 0.585 -2.646 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -0.101 0.221 -1.938 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.596 -3.916 -1.932 1.00 0.00 H new ATOM 0 HD12 ILE A 20 1.028 -3.576 -2.575 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.367 -2.581 -1.256 1.00 0.00 H new ATOM 710 N SER A 21 1.689 0.533 -5.991 1.00 0.00 N ATOM 711 CA SER A 21 2.683 1.469 -6.507 1.00 0.00 C ATOM 712 C SER A 21 2.044 2.571 -7.350 1.00 0.00 C ATOM 713 O SER A 21 2.579 3.677 -7.445 1.00 0.00 O ATOM 714 CB SER A 21 3.746 0.735 -7.328 1.00 0.00 C ATOM 715 OG SER A 21 4.473 -0.174 -6.516 1.00 0.00 O ATOM 0 H SER A 21 1.778 -0.419 -6.347 1.00 0.00 H new ATOM 0 HA SER A 21 3.158 1.938 -5.645 1.00 0.00 H new ATOM 0 HB2 SER A 21 3.271 0.197 -8.148 1.00 0.00 H new ATOM 0 HB3 SER A 21 4.430 1.457 -7.775 1.00 0.00 H new ATOM 0 HG SER A 21 5.243 0.285 -6.120 1.00 0.00 H new ATOM 721 N SER A 22 0.897 2.270 -7.955 1.00 0.00 N ATOM 722 CA SER A 22 0.193 3.244 -8.787 1.00 0.00 C ATOM 723 C SER A 22 -0.382 4.383 -7.951 1.00 0.00 C ATOM 724 O SER A 22 -0.956 5.331 -8.484 1.00 0.00 O ATOM 725 CB SER A 22 -0.918 2.561 -9.585 1.00 0.00 C ATOM 726 OG SER A 22 -0.390 1.568 -10.449 1.00 0.00 O ATOM 0 H SER A 22 0.436 1.363 -7.885 1.00 0.00 H new ATOM 0 HA SER A 22 0.918 3.671 -9.481 1.00 0.00 H new ATOM 0 HB2 SER A 22 -1.635 2.108 -8.901 1.00 0.00 H new ATOM 0 HB3 SER A 22 -1.460 3.305 -10.169 1.00 0.00 H new ATOM 0 HG SER A 22 -0.176 0.764 -9.931 1.00 0.00 H new ATOM 732 N LEU A 23 -0.232 4.276 -6.642 1.00 0.00 N ATOM 733 CA LEU A 23 -0.735 5.287 -5.728 1.00 0.00 C ATOM 734 C LEU A 23 0.321 6.355 -5.429 1.00 0.00 C ATOM 735 O LEU A 23 0.045 7.323 -4.719 1.00 0.00 O ATOM 736 CB LEU A 23 -1.182 4.616 -4.434 1.00 0.00 C ATOM 737 CG LEU A 23 -2.367 3.662 -4.573 1.00 0.00 C ATOM 738 CD1 LEU A 23 -2.683 3.020 -3.235 1.00 0.00 C ATOM 739 CD2 LEU A 23 -3.586 4.393 -5.118 1.00 0.00 C ATOM 0 H LEU A 23 0.237 3.494 -6.186 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.581 5.787 -6.200 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.338 4.064 -4.019 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.442 5.391 -3.713 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.098 2.878 -5.281 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -3.529 2.342 -3.347 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -1.815 2.461 -2.885 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -2.932 3.794 -2.510 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -4.418 3.695 -5.209 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -3.861 5.199 -4.438 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -3.353 4.809 -6.098 1.00 0.00 H new ATOM 751 N CYS A 24 1.529 6.169 -5.952 1.00 0.00 N ATOM 752 CA CYS A 24 2.612 7.120 -5.717 1.00 0.00 C ATOM 753 C CYS A 24 2.828 8.056 -6.901 1.00 0.00 C ATOM 754 O CYS A 24 1.937 8.140 -7.767 1.00 0.00 O ATOM 755 CB CYS A 24 3.908 6.385 -5.427 1.00 0.00 C ATOM 756 SG CYS A 24 3.875 5.361 -3.928 1.00 0.00 S ATOM 757 OXT CYS A 24 3.913 8.694 -6.956 1.00 0.00 O ATOM 0 H CYS A 24 1.783 5.374 -6.538 1.00 0.00 H new ATOM 0 HA CYS A 24 2.319 7.721 -4.856 1.00 0.00 H new ATOM 0 HB2 CYS A 24 4.149 5.750 -6.280 1.00 0.00 H new ATOM 0 HB3 CYS A 24 4.712 7.115 -5.335 1.00 0.00 H new