USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 287 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 22 CYS SG : rot 167:sc= -1.23 USER MOD Set 1.2: A 37 HIS : no HD1:sc= -0.78 X(o=-2.3,f=-2.4) USER MOD Set 1.3: A 42 HIS : no HE2:sc= -0.311 K(o=-2.3,f=-2.9) USER MOD Set 2.1: A 11 CYS SG : rot -154:sc= -0.55 USER MOD Set 2.2: A 14 HIS : no HD1:sc= -0.24 K(o=0.49,f=-2.1) USER MOD Set 2.3: A 30 CYS SG : rot -45:sc= 0.767 USER MOD Set 2.4: A 33 CYS SG : rot 135:sc= 0.514 USER MOD Single : A 9 SER OG : rot -31:sc= -0.0688 USER MOD Single : A 13 GLN : amide:sc= -0.477 K(o=-0.48,f=-4.2!) USER MOD Single : A 15 HIS : no HD1:sc= -0.0862 X(o=-0.086,f=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -2.48 X(o=-2.5,f=-2.1) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0.0288 USER MOD Single : A 39 HIS :FLIP no HE2:sc= -0.0338 F(o=-0.73,f=-0.034) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 81 N SER A 9 -5.782 -6.002 8.966 1.00 0.00 N ATOM 82 CA SER A 9 -4.413 -6.127 9.452 1.00 0.00 C ATOM 83 C SER A 9 -4.114 -5.072 10.512 1.00 0.00 C ATOM 84 O SER A 9 -4.346 -3.880 10.302 1.00 0.00 O ATOM 85 CB SER A 9 -3.424 -5.995 8.291 1.00 0.00 C ATOM 86 OG SER A 9 -3.510 -4.713 7.692 1.00 0.00 O ATOM 0 HA SER A 9 -4.303 -7.112 9.905 1.00 0.00 H new ATOM 0 HB2 SER A 9 -2.410 -6.164 8.652 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.629 -6.763 7.545 1.00 0.00 H new ATOM 0 HG SER A 9 -4.427 -4.377 7.769 1.00 0.00 H new ATOM 92 N LEU A 10 -3.598 -5.518 11.652 1.00 0.00 N ATOM 93 CA LEU A 10 -3.266 -4.613 12.747 1.00 0.00 C ATOM 94 C LEU A 10 -1.816 -4.796 13.184 1.00 0.00 C ATOM 95 O LEU A 10 -1.318 -5.919 13.268 1.00 0.00 O ATOM 96 CB LEU A 10 -4.202 -4.852 13.934 1.00 0.00 C ATOM 97 CG LEU A 10 -5.674 -4.503 13.708 1.00 0.00 C ATOM 98 CD1 LEU A 10 -6.556 -5.246 14.699 1.00 0.00 C ATOM 99 CD2 LEU A 10 -5.889 -3.001 13.822 1.00 0.00 C ATOM 0 H LEU A 10 -3.400 -6.500 11.842 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.393 -3.590 12.392 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.137 -5.903 14.216 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.837 -4.271 14.781 1.00 0.00 H new ATOM 0 HG LEU A 10 -5.952 -4.814 12.701 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -7.600 -4.986 14.524 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -6.423 -6.320 14.570 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -6.278 -4.966 15.715 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.942 -2.771 13.658 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -5.594 -2.666 14.816 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -5.285 -2.489 13.073 1.00 0.00 H new ATOM 111 N CYS A 11 -1.144 -3.684 13.465 1.00 0.00 N ATOM 112 CA CYS A 11 0.248 -3.720 13.895 1.00 0.00 C ATOM 113 C CYS A 11 0.425 -4.656 15.087 1.00 0.00 C ATOM 114 O CYS A 11 -0.352 -4.640 16.042 1.00 0.00 O ATOM 115 CB CYS A 11 0.727 -2.314 14.262 1.00 0.00 C ATOM 116 SG CYS A 11 2.503 -2.033 13.969 1.00 0.00 S ATOM 0 H CYS A 11 -1.542 -2.747 13.402 1.00 0.00 H new ATOM 0 HA CYS A 11 0.848 -4.097 13.067 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.155 -1.585 13.687 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.510 -2.131 15.314 1.00 0.00 H new ATOM 0 HG CYS A 11 2.930 -1.095 14.761 1.00 0.00 H new ATOM 121 N PRO A 12 1.472 -5.493 15.032 1.00 0.00 N ATOM 122 CA PRO A 12 1.776 -6.452 16.099 1.00 0.00 C ATOM 123 C PRO A 12 2.265 -5.768 17.371 1.00 0.00 C ATOM 124 O PRO A 12 2.559 -6.428 18.367 1.00 0.00 O ATOM 125 CB PRO A 12 2.888 -7.314 15.494 1.00 0.00 C ATOM 126 CG PRO A 12 3.534 -6.440 14.476 1.00 0.00 C ATOM 127 CD PRO A 12 2.440 -5.568 13.924 1.00 0.00 C ATOM 0 HA PRO A 12 0.895 -7.018 16.402 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.602 -7.630 16.255 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.484 -8.219 15.040 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.324 -5.838 14.924 1.00 0.00 H new ATOM 0 HG3 PRO A 12 3.995 -7.035 13.687 1.00 0.00 H new ATOM 0 HD2 PRO A 12 2.813 -4.581 13.649 1.00 0.00 H new ATOM 0 HD3 PRO A 12 1.994 -6.001 13.029 1.00 0.00 H new ATOM 135 N GLN A 13 2.349 -4.442 17.329 1.00 0.00 N ATOM 136 CA GLN A 13 2.803 -3.669 18.480 1.00 0.00 C ATOM 137 C GLN A 13 1.807 -2.567 18.822 1.00 0.00 C ATOM 138 O GLN A 13 1.427 -2.397 19.981 1.00 0.00 O ATOM 139 CB GLN A 13 4.179 -3.061 18.202 1.00 0.00 C ATOM 140 CG GLN A 13 4.829 -2.442 19.428 1.00 0.00 C ATOM 141 CD GLN A 13 5.421 -3.479 20.362 1.00 0.00 C ATOM 142 OE1 GLN A 13 4.888 -4.580 20.504 1.00 0.00 O ATOM 143 NE2 GLN A 13 6.531 -3.133 21.004 1.00 0.00 N ATOM 0 H GLN A 13 2.109 -3.881 16.512 1.00 0.00 H new ATOM 0 HA GLN A 13 2.877 -4.344 19.333 1.00 0.00 H new ATOM 0 HB2 GLN A 13 4.836 -3.835 17.805 1.00 0.00 H new ATOM 0 HB3 GLN A 13 4.081 -2.299 17.429 1.00 0.00 H new ATOM 0 HG2 GLN A 13 5.613 -1.755 19.111 1.00 0.00 H new ATOM 0 HG3 GLN A 13 4.088 -1.853 19.969 1.00 0.00 H new ATOM 0 HE21 GLN A 13 6.939 -2.210 20.856 1.00 0.00 H new ATOM 0 HE22 GLN A 13 6.976 -3.791 21.645 1.00 0.00 H new ATOM 152 N HIS A 14 1.387 -1.819 17.807 1.00 0.00 N ATOM 153 CA HIS A 14 0.433 -0.732 18.001 1.00 0.00 C ATOM 154 C HIS A 14 -1.001 -1.242 17.897 1.00 0.00 C ATOM 155 O HIS A 14 -1.947 -0.544 18.264 1.00 0.00 O ATOM 156 CB HIS A 14 0.670 0.373 16.971 1.00 0.00 C ATOM 157 CG HIS A 14 2.049 0.956 17.024 1.00 0.00 C ATOM 158 ND1 HIS A 14 3.113 0.438 16.317 1.00 0.00 N ATOM 159 CD2 HIS A 14 2.533 2.021 17.705 1.00 0.00 C ATOM 160 CE1 HIS A 14 4.194 1.158 16.563 1.00 0.00 C ATOM 161 NE2 HIS A 14 3.868 2.125 17.401 1.00 0.00 N ATOM 0 H HIS A 14 1.692 -1.945 16.842 1.00 0.00 H new ATOM 0 HA HIS A 14 0.583 -0.324 19.001 1.00 0.00 H new ATOM 0 HB2 HIS A 14 0.492 -0.028 15.973 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -0.058 1.168 17.130 1.00 0.00 H new ATOM 0 HD2 HIS A 14 1.974 2.668 18.364 1.00 0.00 H new ATOM 0 HE1 HIS A 14 5.176 0.985 16.149 1.00 0.00 H new ATOM 0 HE2 HIS A 14 4.505 2.834 17.764 1.00 0.00 H new ATOM 169 N HIS A 15 -1.154 -2.463 17.393 1.00 0.00 N ATOM 170 CA HIS A 15 -2.474 -3.066 17.241 1.00 0.00 C ATOM 171 C HIS A 15 -3.459 -2.071 16.635 1.00 0.00 C ATOM 172 O HIS A 15 -4.610 -1.985 17.063 1.00 0.00 O ATOM 173 CB HIS A 15 -2.993 -3.557 18.592 1.00 0.00 C ATOM 174 CG HIS A 15 -1.916 -4.079 19.493 1.00 0.00 C ATOM 175 ND1 HIS A 15 -1.611 -3.509 20.711 1.00 0.00 N ATOM 176 CD2 HIS A 15 -1.072 -5.128 19.349 1.00 0.00 C ATOM 177 CE1 HIS A 15 -0.625 -4.182 21.276 1.00 0.00 C ATOM 178 NE2 HIS A 15 -0.280 -5.170 20.470 1.00 0.00 N ATOM 0 H HIS A 15 -0.382 -3.053 17.083 1.00 0.00 H new ATOM 0 HA HIS A 15 -2.382 -3.917 16.566 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -3.509 -2.738 19.093 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -3.729 -4.344 18.425 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -1.030 -5.805 18.509 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -0.177 -3.962 22.234 1.00 0.00 H new ATOM 0 HE2 HIS A 15 0.455 -5.853 20.651 1.00 0.00 H new ATOM 186 N GLU A 16 -2.999 -1.322 15.637 1.00 0.00 N ATOM 187 CA GLU A 16 -3.841 -0.333 14.975 1.00 0.00 C ATOM 188 C GLU A 16 -4.007 -0.663 13.494 1.00 0.00 C ATOM 189 O GLU A 16 -3.246 -1.452 12.935 1.00 0.00 O ATOM 190 CB GLU A 16 -3.242 1.066 15.133 1.00 0.00 C ATOM 191 CG GLU A 16 -3.497 1.688 16.496 1.00 0.00 C ATOM 192 CD GLU A 16 -4.902 2.242 16.630 1.00 0.00 C ATOM 193 OE1 GLU A 16 -5.493 2.621 15.597 1.00 0.00 O ATOM 194 OE2 GLU A 16 -5.412 2.295 17.769 1.00 0.00 O ATOM 0 H GLU A 16 -2.049 -1.382 15.270 1.00 0.00 H new ATOM 0 HA GLU A 16 -4.823 -0.356 15.447 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -2.167 1.013 14.963 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -3.655 1.718 14.363 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -3.330 0.939 17.270 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -2.777 2.488 16.667 1.00 0.00 H new ATOM 201 N ALA A 17 -5.007 -0.054 12.867 1.00 0.00 N ATOM 202 CA ALA A 17 -5.273 -0.282 11.452 1.00 0.00 C ATOM 203 C ALA A 17 -4.061 0.081 10.601 1.00 0.00 C ATOM 204 O ALA A 17 -3.599 1.223 10.614 1.00 0.00 O ATOM 205 CB ALA A 17 -6.490 0.516 11.008 1.00 0.00 C ATOM 0 H ALA A 17 -5.647 0.601 13.316 1.00 0.00 H new ATOM 0 HA ALA A 17 -5.478 -1.343 11.313 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -6.677 0.336 9.949 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -7.360 0.206 11.588 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -6.307 1.578 11.169 1.00 0.00 H new ATOM 211 N LEU A 18 -3.549 -0.898 9.862 1.00 0.00 N ATOM 212 CA LEU A 18 -2.389 -0.682 9.004 1.00 0.00 C ATOM 213 C LEU A 18 -2.814 -0.168 7.632 1.00 0.00 C ATOM 214 O LEU A 18 -2.916 -0.936 6.676 1.00 0.00 O ATOM 215 CB LEU A 18 -1.594 -1.980 8.852 1.00 0.00 C ATOM 216 CG LEU A 18 -1.077 -2.606 10.147 1.00 0.00 C ATOM 217 CD1 LEU A 18 -0.620 -4.036 9.904 1.00 0.00 C ATOM 218 CD2 LEU A 18 0.058 -1.774 10.726 1.00 0.00 C ATOM 0 H LEU A 18 -3.919 -1.848 9.840 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.756 0.071 9.473 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.224 -2.711 8.345 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.742 -1.786 8.200 1.00 0.00 H new ATOM 0 HG LEU A 18 -1.893 -2.624 10.869 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -0.255 -4.465 10.837 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.458 -4.628 9.535 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.181 -4.041 9.165 1.00 0.00 H new ATOM 0 HD21 LEU A 18 0.413 -2.235 11.648 1.00 0.00 H new ATOM 0 HD22 LEU A 18 0.876 -1.723 10.007 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -0.301 -0.767 10.939 1.00 0.00 H new ATOM 230 N SER A 19 -3.058 1.135 7.544 1.00 0.00 N ATOM 231 CA SER A 19 -3.474 1.751 6.289 1.00 0.00 C ATOM 232 C SER A 19 -2.267 2.264 5.509 1.00 0.00 C ATOM 233 O SER A 19 -2.382 3.183 4.698 1.00 0.00 O ATOM 234 CB SER A 19 -4.447 2.901 6.558 1.00 0.00 C ATOM 235 OG SER A 19 -5.725 2.412 6.926 1.00 0.00 O ATOM 0 H SER A 19 -2.975 1.785 8.326 1.00 0.00 H new ATOM 0 HA SER A 19 -3.977 0.992 5.690 1.00 0.00 H new ATOM 0 HB2 SER A 19 -4.054 3.535 7.353 1.00 0.00 H new ATOM 0 HB3 SER A 19 -4.535 3.523 5.667 1.00 0.00 H new ATOM 0 HG SER A 19 -6.328 3.166 7.094 1.00 0.00 H new ATOM 241 N LEU A 20 -1.109 1.663 5.762 1.00 0.00 N ATOM 242 CA LEU A 20 0.121 2.058 5.084 1.00 0.00 C ATOM 243 C LEU A 20 1.008 0.846 4.817 1.00 0.00 C ATOM 244 O LEU A 20 0.824 -0.215 5.414 1.00 0.00 O ATOM 245 CB LEU A 20 0.882 3.085 5.924 1.00 0.00 C ATOM 246 CG LEU A 20 0.277 4.489 5.976 1.00 0.00 C ATOM 247 CD1 LEU A 20 1.037 5.361 6.963 1.00 0.00 C ATOM 248 CD2 LEU A 20 0.277 5.122 4.592 1.00 0.00 C ATOM 0 H LEU A 20 -0.996 0.901 6.431 1.00 0.00 H new ATOM 0 HA LEU A 20 -0.148 2.507 4.128 1.00 0.00 H new ATOM 0 HB2 LEU A 20 0.959 2.706 6.943 1.00 0.00 H new ATOM 0 HB3 LEU A 20 1.897 3.163 5.535 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.756 4.406 6.315 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.593 6.356 6.987 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.984 4.916 7.957 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.080 5.437 6.654 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -0.157 6.120 4.648 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.301 5.192 4.224 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -0.313 4.508 3.911 1.00 0.00 H new ATOM 260 N PHE A 21 1.973 1.012 3.918 1.00 0.00 N ATOM 261 CA PHE A 21 2.890 -0.068 3.573 1.00 0.00 C ATOM 262 C PHE A 21 4.274 0.480 3.239 1.00 0.00 C ATOM 263 O PHE A 21 4.415 1.382 2.413 1.00 0.00 O ATOM 264 CB PHE A 21 2.346 -0.868 2.387 1.00 0.00 C ATOM 265 CG PHE A 21 3.369 -1.765 1.750 1.00 0.00 C ATOM 266 CD1 PHE A 21 3.711 -2.973 2.337 1.00 0.00 C ATOM 267 CD2 PHE A 21 3.987 -1.401 0.565 1.00 0.00 C ATOM 268 CE1 PHE A 21 4.651 -3.802 1.753 1.00 0.00 C ATOM 269 CE2 PHE A 21 4.928 -2.226 -0.023 1.00 0.00 C ATOM 270 CZ PHE A 21 5.261 -3.427 0.572 1.00 0.00 C ATOM 0 H PHE A 21 2.140 1.884 3.416 1.00 0.00 H new ATOM 0 HA PHE A 21 2.978 -0.727 4.437 1.00 0.00 H new ATOM 0 HB2 PHE A 21 1.503 -1.472 2.722 1.00 0.00 H new ATOM 0 HB3 PHE A 21 1.964 -0.176 1.637 1.00 0.00 H new ATOM 0 HD1 PHE A 21 3.238 -3.270 3.261 1.00 0.00 H new ATOM 0 HD2 PHE A 21 3.731 -0.463 0.095 1.00 0.00 H new ATOM 0 HE1 PHE A 21 4.908 -4.741 2.220 1.00 0.00 H new ATOM 0 HE2 PHE A 21 5.402 -1.931 -0.947 1.00 0.00 H new ATOM 0 HZ PHE A 21 5.997 -4.072 0.115 1.00 0.00 H new ATOM 280 N CYS A 22 5.295 -0.071 3.888 1.00 0.00 N ATOM 281 CA CYS A 22 6.668 0.361 3.663 1.00 0.00 C ATOM 282 C CYS A 22 7.350 -0.515 2.615 1.00 0.00 C ATOM 283 O CYS A 22 7.594 -1.699 2.845 1.00 0.00 O ATOM 284 CB CYS A 22 7.460 0.319 4.972 1.00 0.00 C ATOM 285 SG CYS A 22 8.933 1.390 4.985 1.00 0.00 S ATOM 0 H CYS A 22 5.196 -0.819 4.575 1.00 0.00 H new ATOM 0 HA CYS A 22 6.643 1.386 3.294 1.00 0.00 H new ATOM 0 HB2 CYS A 22 6.803 0.613 5.791 1.00 0.00 H new ATOM 0 HB3 CYS A 22 7.769 -0.708 5.164 1.00 0.00 H new ATOM 0 HG CYS A 22 9.372 1.510 6.203 1.00 0.00 H new ATOM 290 N TYR A 23 7.654 0.076 1.465 1.00 0.00 N ATOM 291 CA TYR A 23 8.305 -0.650 0.382 1.00 0.00 C ATOM 292 C TYR A 23 9.671 -1.169 0.817 1.00 0.00 C ATOM 293 O TYR A 23 10.052 -2.293 0.493 1.00 0.00 O ATOM 294 CB TYR A 23 8.457 0.251 -0.845 1.00 0.00 C ATOM 295 CG TYR A 23 7.300 0.155 -1.814 1.00 0.00 C ATOM 296 CD1 TYR A 23 7.238 -0.869 -2.752 1.00 0.00 C ATOM 297 CD2 TYR A 23 6.270 1.087 -1.793 1.00 0.00 C ATOM 298 CE1 TYR A 23 6.183 -0.961 -3.640 1.00 0.00 C ATOM 299 CE2 TYR A 23 5.211 1.002 -2.676 1.00 0.00 C ATOM 300 CZ TYR A 23 5.172 -0.023 -3.598 1.00 0.00 C ATOM 301 OH TYR A 23 4.120 -0.111 -4.480 1.00 0.00 O ATOM 0 H TYR A 23 7.460 1.056 1.259 1.00 0.00 H new ATOM 0 HA TYR A 23 7.678 -1.503 0.123 1.00 0.00 H new ATOM 0 HB2 TYR A 23 8.559 1.285 -0.516 1.00 0.00 H new ATOM 0 HB3 TYR A 23 9.378 -0.010 -1.365 1.00 0.00 H new ATOM 0 HD1 TYR A 23 8.028 -1.605 -2.787 1.00 0.00 H new ATOM 0 HD2 TYR A 23 6.298 1.892 -1.074 1.00 0.00 H new ATOM 0 HE1 TYR A 23 6.150 -1.763 -4.363 1.00 0.00 H new ATOM 0 HE2 TYR A 23 4.418 1.734 -2.645 1.00 0.00 H new ATOM 0 HH TYR A 23 3.494 0.625 -4.317 1.00 0.00 H new ATOM 311 N GLU A 24 10.404 -0.341 1.555 1.00 0.00 N ATOM 312 CA GLU A 24 11.729 -0.716 2.036 1.00 0.00 C ATOM 313 C GLU A 24 11.671 -2.017 2.830 1.00 0.00 C ATOM 314 O GLU A 24 12.332 -2.997 2.485 1.00 0.00 O ATOM 315 CB GLU A 24 12.315 0.399 2.905 1.00 0.00 C ATOM 316 CG GLU A 24 13.124 1.420 2.122 1.00 0.00 C ATOM 317 CD GLU A 24 12.541 1.698 0.750 1.00 0.00 C ATOM 318 OE1 GLU A 24 11.299 1.744 0.631 1.00 0.00 O ATOM 319 OE2 GLU A 24 13.327 1.870 -0.205 1.00 0.00 O ATOM 0 H GLU A 24 10.103 0.593 1.833 1.00 0.00 H new ATOM 0 HA GLU A 24 12.373 -0.868 1.169 1.00 0.00 H new ATOM 0 HB2 GLU A 24 11.503 0.910 3.421 1.00 0.00 H new ATOM 0 HB3 GLU A 24 12.950 -0.045 3.671 1.00 0.00 H new ATOM 0 HG2 GLU A 24 13.172 2.351 2.687 1.00 0.00 H new ATOM 0 HG3 GLU A 24 14.147 1.060 2.012 1.00 0.00 H new ATOM 326 N ASP A 25 10.877 -2.019 3.895 1.00 0.00 N ATOM 327 CA ASP A 25 10.732 -3.199 4.739 1.00 0.00 C ATOM 328 C ASP A 25 9.769 -4.202 4.110 1.00 0.00 C ATOM 329 O ASP A 25 9.388 -5.188 4.739 1.00 0.00 O ATOM 330 CB ASP A 25 10.235 -2.800 6.129 1.00 0.00 C ATOM 331 CG ASP A 25 11.250 -1.970 6.890 1.00 0.00 C ATOM 332 OD1 ASP A 25 11.318 -0.747 6.647 1.00 0.00 O ATOM 333 OD2 ASP A 25 11.974 -2.543 7.730 1.00 0.00 O ATOM 0 H ASP A 25 10.324 -1.216 4.194 1.00 0.00 H new ATOM 0 HA ASP A 25 11.710 -3.671 4.833 1.00 0.00 H new ATOM 0 HB2 ASP A 25 9.308 -2.235 6.032 1.00 0.00 H new ATOM 0 HB3 ASP A 25 10.003 -3.699 6.701 1.00 0.00 H new ATOM 338 N GLN A 26 9.381 -3.941 2.866 1.00 0.00 N ATOM 339 CA GLN A 26 8.461 -4.820 2.153 1.00 0.00 C ATOM 340 C GLN A 26 7.420 -5.403 3.102 1.00 0.00 C ATOM 341 O GLN A 26 7.011 -6.555 2.957 1.00 0.00 O ATOM 342 CB GLN A 26 9.232 -5.949 1.466 1.00 0.00 C ATOM 343 CG GLN A 26 8.386 -6.761 0.498 1.00 0.00 C ATOM 344 CD GLN A 26 7.440 -5.900 -0.314 1.00 0.00 C ATOM 345 OE1 GLN A 26 6.256 -6.212 -0.446 1.00 0.00 O ATOM 346 NE2 GLN A 26 7.957 -4.807 -0.865 1.00 0.00 N ATOM 0 H GLN A 26 9.689 -3.129 2.331 1.00 0.00 H new ATOM 0 HA GLN A 26 7.945 -4.229 1.397 1.00 0.00 H new ATOM 0 HB2 GLN A 26 10.079 -5.524 0.927 1.00 0.00 H new ATOM 0 HB3 GLN A 26 9.639 -6.615 2.227 1.00 0.00 H new ATOM 0 HG2 GLN A 26 9.041 -7.311 -0.178 1.00 0.00 H new ATOM 0 HG3 GLN A 26 7.811 -7.500 1.056 1.00 0.00 H new ATOM 0 HE21 GLN A 26 8.944 -4.586 -0.730 1.00 0.00 H new ATOM 0 HE22 GLN A 26 7.367 -4.189 -1.423 1.00 0.00 H new ATOM 355 N GLU A 27 6.995 -4.600 4.072 1.00 0.00 N ATOM 356 CA GLU A 27 6.002 -5.039 5.046 1.00 0.00 C ATOM 357 C GLU A 27 4.954 -3.954 5.281 1.00 0.00 C ATOM 358 O GLU A 27 5.035 -2.865 4.713 1.00 0.00 O ATOM 359 CB GLU A 27 6.678 -5.405 6.369 1.00 0.00 C ATOM 360 CG GLU A 27 7.405 -4.242 7.023 1.00 0.00 C ATOM 361 CD GLU A 27 8.340 -4.687 8.131 1.00 0.00 C ATOM 362 OE1 GLU A 27 8.913 -5.791 8.014 1.00 0.00 O ATOM 363 OE2 GLU A 27 8.498 -3.933 9.113 1.00 0.00 O ATOM 0 H GLU A 27 7.322 -3.643 4.205 1.00 0.00 H new ATOM 0 HA GLU A 27 5.504 -5.922 4.645 1.00 0.00 H new ATOM 0 HB2 GLU A 27 5.925 -5.786 7.059 1.00 0.00 H new ATOM 0 HB3 GLU A 27 7.388 -6.214 6.193 1.00 0.00 H new ATOM 0 HG2 GLU A 27 7.975 -3.703 6.266 1.00 0.00 H new ATOM 0 HG3 GLU A 27 6.674 -3.543 7.429 1.00 0.00 H new ATOM 370 N ALA A 28 3.972 -4.260 6.121 1.00 0.00 N ATOM 371 CA ALA A 28 2.909 -3.312 6.433 1.00 0.00 C ATOM 372 C ALA A 28 3.173 -2.609 7.760 1.00 0.00 C ATOM 373 O ALA A 28 3.739 -3.196 8.683 1.00 0.00 O ATOM 374 CB ALA A 28 1.563 -4.020 6.466 1.00 0.00 C ATOM 0 H ALA A 28 3.890 -5.158 6.598 1.00 0.00 H new ATOM 0 HA ALA A 28 2.889 -2.555 5.649 1.00 0.00 H new ATOM 0 HB1 ALA A 28 0.779 -3.300 6.700 1.00 0.00 H new ATOM 0 HB2 ALA A 28 1.364 -4.469 5.493 1.00 0.00 H new ATOM 0 HB3 ALA A 28 1.580 -4.799 7.229 1.00 0.00 H new ATOM 380 N VAL A 29 2.759 -1.349 7.850 1.00 0.00 N ATOM 381 CA VAL A 29 2.949 -0.567 9.065 1.00 0.00 C ATOM 382 C VAL A 29 1.762 0.356 9.317 1.00 0.00 C ATOM 383 O VAL A 29 1.061 0.752 8.385 1.00 0.00 O ATOM 384 CB VAL A 29 4.236 0.277 8.993 1.00 0.00 C ATOM 385 CG1 VAL A 29 5.450 -0.615 8.787 1.00 0.00 C ATOM 386 CG2 VAL A 29 4.131 1.314 7.884 1.00 0.00 C ATOM 0 H VAL A 29 2.290 -0.848 7.095 1.00 0.00 H new ATOM 0 HA VAL A 29 3.034 -1.277 9.888 1.00 0.00 H new ATOM 0 HB VAL A 29 4.359 0.802 9.940 1.00 0.00 H new ATOM 0 HG11 VAL A 29 6.349 -0.001 8.739 1.00 0.00 H new ATOM 0 HG12 VAL A 29 5.533 -1.315 9.619 1.00 0.00 H new ATOM 0 HG13 VAL A 29 5.340 -1.170 7.856 1.00 0.00 H new ATOM 0 HG21 VAL A 29 5.048 1.901 7.847 1.00 0.00 H new ATOM 0 HG22 VAL A 29 3.983 0.811 6.928 1.00 0.00 H new ATOM 0 HG23 VAL A 29 3.286 1.973 8.081 1.00 0.00 H new ATOM 396 N CYS A 30 1.542 0.696 10.582 1.00 0.00 N ATOM 397 CA CYS A 30 0.440 1.573 10.958 1.00 0.00 C ATOM 398 C CYS A 30 0.825 3.039 10.780 1.00 0.00 C ATOM 399 O CYS A 30 1.914 3.351 10.296 1.00 0.00 O ATOM 400 CB CYS A 30 0.027 1.315 12.409 1.00 0.00 C ATOM 401 SG CYS A 30 1.312 1.729 13.632 1.00 0.00 S ATOM 0 H CYS A 30 2.113 0.377 11.365 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.404 1.355 10.303 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.869 1.895 12.629 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -0.239 0.264 12.519 1.00 0.00 H new ATOM 0 HG CYS A 30 2.459 1.268 13.230 1.00 0.00 H new ATOM 406 N LEU A 31 -0.074 3.933 11.175 1.00 0.00 N ATOM 407 CA LEU A 31 0.171 5.367 11.059 1.00 0.00 C ATOM 408 C LEU A 31 1.407 5.773 11.855 1.00 0.00 C ATOM 409 O LEU A 31 2.306 6.432 11.331 1.00 0.00 O ATOM 410 CB LEU A 31 -1.046 6.153 11.549 1.00 0.00 C ATOM 411 CG LEU A 31 -0.965 7.674 11.405 1.00 0.00 C ATOM 412 CD1 LEU A 31 -2.353 8.267 11.223 1.00 0.00 C ATOM 413 CD2 LEU A 31 -0.275 8.288 12.614 1.00 0.00 C ATOM 0 H LEU A 31 -0.979 3.691 11.578 1.00 0.00 H new ATOM 0 HA LEU A 31 0.346 5.598 10.008 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -1.923 5.803 11.005 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -1.208 5.916 12.601 1.00 0.00 H new ATOM 0 HG LEU A 31 -0.374 7.905 10.519 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -2.276 9.350 11.122 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -2.812 7.851 10.326 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -2.968 8.026 12.090 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -0.226 9.370 12.494 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -0.838 8.048 13.516 1.00 0.00 H new ATOM 0 HD23 LEU A 31 0.735 7.887 12.699 1.00 0.00 H new ATOM 425 N ILE A 32 1.446 5.375 13.122 1.00 0.00 N ATOM 426 CA ILE A 32 2.574 5.695 13.989 1.00 0.00 C ATOM 427 C ILE A 32 3.887 5.212 13.383 1.00 0.00 C ATOM 428 O ILE A 32 4.806 6.001 13.157 1.00 0.00 O ATOM 429 CB ILE A 32 2.405 5.069 15.386 1.00 0.00 C ATOM 430 CG1 ILE A 32 1.082 5.514 16.012 1.00 0.00 C ATOM 431 CG2 ILE A 32 3.575 5.449 16.281 1.00 0.00 C ATOM 432 CD1 ILE A 32 0.634 4.640 17.163 1.00 0.00 C ATOM 0 H ILE A 32 0.710 4.830 13.571 1.00 0.00 H new ATOM 0 HA ILE A 32 2.599 6.780 14.087 1.00 0.00 H new ATOM 0 HB ILE A 32 2.389 3.984 15.282 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.183 6.541 16.364 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.308 5.515 15.244 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.442 4.999 17.265 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.503 5.087 15.839 1.00 0.00 H new ATOM 0 HG23 ILE A 32 3.620 6.534 16.381 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.310 5.014 17.558 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.500 3.617 16.812 1.00 0.00 H new ATOM 0 HD13 ILE A 32 1.389 4.659 17.949 1.00 0.00 H new ATOM 444 N CYS A 33 3.969 3.913 13.120 1.00 0.00 N ATOM 445 CA CYS A 33 5.169 3.323 12.538 1.00 0.00 C ATOM 446 C CYS A 33 5.704 4.190 11.402 1.00 0.00 C ATOM 447 O CYS A 33 6.806 4.730 11.486 1.00 0.00 O ATOM 448 CB CYS A 33 4.872 1.914 12.023 1.00 0.00 C ATOM 449 SG CYS A 33 4.866 0.634 13.320 1.00 0.00 S ATOM 0 H CYS A 33 3.218 3.247 13.301 1.00 0.00 H new ATOM 0 HA CYS A 33 5.930 3.264 13.317 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.902 1.917 11.526 1.00 0.00 H new ATOM 0 HB3 CYS A 33 5.615 1.650 11.270 1.00 0.00 H new ATOM 0 HG CYS A 33 3.830 -0.135 13.166 1.00 0.00 H new ATOM 454 N ALA A 34 4.915 4.317 10.340 1.00 0.00 N ATOM 455 CA ALA A 34 5.308 5.119 9.188 1.00 0.00 C ATOM 456 C ALA A 34 6.120 6.336 9.618 1.00 0.00 C ATOM 457 O ALA A 34 7.248 6.532 9.166 1.00 0.00 O ATOM 458 CB ALA A 34 4.079 5.551 8.402 1.00 0.00 C ATOM 0 H ALA A 34 4.000 3.875 10.254 1.00 0.00 H new ATOM 0 HA ALA A 34 5.938 4.504 8.545 1.00 0.00 H new ATOM 0 HB1 ALA A 34 4.387 6.149 7.545 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.541 4.669 8.055 1.00 0.00 H new ATOM 0 HB3 ALA A 34 3.427 6.145 9.043 1.00 0.00 H new ATOM 464 N ILE A 35 5.537 7.151 10.491 1.00 0.00 N ATOM 465 CA ILE A 35 6.207 8.349 10.981 1.00 0.00 C ATOM 466 C ILE A 35 7.712 8.129 11.099 1.00 0.00 C ATOM 467 O ILE A 35 8.507 8.936 10.619 1.00 0.00 O ATOM 468 CB ILE A 35 5.654 8.783 12.352 1.00 0.00 C ATOM 469 CG1 ILE A 35 4.163 9.108 12.244 1.00 0.00 C ATOM 470 CG2 ILE A 35 6.427 9.982 12.879 1.00 0.00 C ATOM 471 CD1 ILE A 35 3.474 9.232 13.585 1.00 0.00 C ATOM 0 H ILE A 35 4.603 7.003 10.873 1.00 0.00 H new ATOM 0 HA ILE A 35 6.014 9.138 10.254 1.00 0.00 H new ATOM 0 HB ILE A 35 5.777 7.959 13.055 1.00 0.00 H new ATOM 0 HG12 ILE A 35 4.042 10.041 11.694 1.00 0.00 H new ATOM 0 HG13 ILE A 35 3.671 8.329 11.662 1.00 0.00 H new ATOM 0 HG21 ILE A 35 6.025 10.277 13.848 1.00 0.00 H new ATOM 0 HG22 ILE A 35 7.479 9.718 12.988 1.00 0.00 H new ATOM 0 HG23 ILE A 35 6.332 10.812 12.179 1.00 0.00 H new ATOM 0 HD11 ILE A 35 2.420 9.463 13.432 1.00 0.00 H new ATOM 0 HD12 ILE A 35 3.564 8.292 14.129 1.00 0.00 H new ATOM 0 HD13 ILE A 35 3.941 10.031 14.161 1.00 0.00 H new ATOM 483 N SER A 36 8.094 7.029 11.740 1.00 0.00 N ATOM 484 CA SER A 36 9.504 6.702 11.923 1.00 0.00 C ATOM 485 C SER A 36 10.171 6.406 10.584 1.00 0.00 C ATOM 486 O SER A 36 11.095 7.106 10.169 1.00 0.00 O ATOM 487 CB SER A 36 9.653 5.500 12.858 1.00 0.00 C ATOM 488 OG SER A 36 9.292 5.838 14.185 1.00 0.00 O ATOM 0 H SER A 36 7.448 6.349 12.141 1.00 0.00 H new ATOM 0 HA SER A 36 9.997 7.565 12.371 1.00 0.00 H new ATOM 0 HB2 SER A 36 9.026 4.681 12.505 1.00 0.00 H new ATOM 0 HB3 SER A 36 10.683 5.145 12.837 1.00 0.00 H new ATOM 0 HG SER A 36 9.394 5.053 14.762 1.00 0.00 H new ATOM 494 N HIS A 37 9.696 5.362 9.911 1.00 0.00 N ATOM 495 CA HIS A 37 10.245 4.972 8.618 1.00 0.00 C ATOM 496 C HIS A 37 10.372 6.180 7.694 1.00 0.00 C ATOM 497 O HIS A 37 11.470 6.528 7.257 1.00 0.00 O ATOM 498 CB HIS A 37 9.363 3.907 7.965 1.00 0.00 C ATOM 499 CG HIS A 37 9.224 2.660 8.784 1.00 0.00 C ATOM 500 ND1 HIS A 37 9.830 1.468 8.447 1.00 0.00 N ATOM 501 CD2 HIS A 37 8.546 2.425 9.931 1.00 0.00 C ATOM 502 CE1 HIS A 37 9.529 0.553 9.351 1.00 0.00 C ATOM 503 NE2 HIS A 37 8.751 1.108 10.262 1.00 0.00 N ATOM 0 H HIS A 37 8.932 4.772 10.240 1.00 0.00 H new ATOM 0 HA HIS A 37 11.239 4.558 8.784 1.00 0.00 H new ATOM 0 HB2 HIS A 37 8.373 4.327 7.786 1.00 0.00 H new ATOM 0 HB3 HIS A 37 9.780 3.648 6.992 1.00 0.00 H new ATOM 0 HD2 HIS A 37 7.954 3.140 10.483 1.00 0.00 H new ATOM 0 HE1 HIS A 37 9.863 -0.474 9.346 1.00 0.00 H new ATOM 0 HE2 HIS A 37 8.365 0.635 11.079 1.00 0.00 H new ATOM 511 N THR A 38 9.242 6.816 7.401 1.00 0.00 N ATOM 512 CA THR A 38 9.227 7.983 6.528 1.00 0.00 C ATOM 513 C THR A 38 10.364 8.939 6.869 1.00 0.00 C ATOM 514 O THR A 38 10.886 9.635 5.997 1.00 0.00 O ATOM 515 CB THR A 38 7.888 8.739 6.625 1.00 0.00 C ATOM 516 OG1 THR A 38 6.809 7.808 6.764 1.00 0.00 O ATOM 517 CG2 THR A 38 7.664 9.603 5.394 1.00 0.00 C ATOM 0 H THR A 38 8.326 6.542 7.756 1.00 0.00 H new ATOM 0 HA THR A 38 9.357 7.618 5.509 1.00 0.00 H new ATOM 0 HB THR A 38 7.924 9.386 7.501 1.00 0.00 H new ATOM 0 HG1 THR A 38 5.962 8.296 6.827 1.00 0.00 H new ATOM 0 HG21 THR A 38 6.713 10.127 5.485 1.00 0.00 H new ATOM 0 HG22 THR A 38 8.472 10.330 5.308 1.00 0.00 H new ATOM 0 HG23 THR A 38 7.647 8.972 4.505 1.00 0.00 H new ATOM 525 N HIS A 39 10.743 8.970 8.143 1.00 0.00 N ATOM 526 CA HIS A 39 11.821 9.841 8.599 1.00 0.00 C ATOM 527 C HIS A 39 13.176 9.320 8.130 1.00 0.00 C ATOM 528 O HIS A 39 14.072 10.098 7.803 1.00 0.00 O ATOM 529 CB HIS A 39 11.803 9.954 10.123 1.00 0.00 C ATOM 530 CG HIS A 39 12.690 11.038 10.654 1.00 0.00 C ATOM 531 ND1 HIS A 39 14.020 11.242 10.513 1.00 0.00 N flip ATOM 532 CD2 HIS A 39 12.225 12.075 11.435 1.00 0.00 C flip ATOM 533 CE1 HIS A 39 14.332 12.388 11.204 1.00 0.00 C flip ATOM 534 NE2 HIS A 39 13.231 12.871 11.750 1.00 0.00 N flip ATOM 0 H HIS A 39 10.320 8.402 8.877 1.00 0.00 H new ATOM 0 HA HIS A 39 11.664 10.830 8.168 1.00 0.00 H new ATOM 0 HB2 HIS A 39 10.781 10.138 10.453 1.00 0.00 H new ATOM 0 HB3 HIS A 39 12.110 9.001 10.553 1.00 0.00 H new ATOM 0 HD1 HIS A 39 14.670 10.654 9.991 1.00 0.00 H new ATOM 0 HD2 HIS A 39 11.199 12.215 11.741 1.00 0.00 H new ATOM 0 HE1 HIS A 39 15.317 12.823 11.287 1.00 0.00 H new ATOM 542 N ARG A 40 13.319 7.999 8.102 1.00 0.00 N ATOM 543 CA ARG A 40 14.565 7.374 7.676 1.00 0.00 C ATOM 544 C ARG A 40 14.608 7.225 6.158 1.00 0.00 C ATOM 545 O ARG A 40 15.298 6.355 5.629 1.00 0.00 O ATOM 546 CB ARG A 40 14.727 6.005 8.338 1.00 0.00 C ATOM 547 CG ARG A 40 15.327 6.069 9.733 1.00 0.00 C ATOM 548 CD ARG A 40 16.844 5.981 9.691 1.00 0.00 C ATOM 549 NE ARG A 40 17.419 5.806 11.022 1.00 0.00 N ATOM 550 CZ ARG A 40 17.589 6.800 11.886 1.00 0.00 C ATOM 551 NH1 ARG A 40 17.230 8.034 11.561 1.00 0.00 N ATOM 552 NH2 ARG A 40 18.120 6.561 13.079 1.00 0.00 N ATOM 0 H ARG A 40 12.587 7.341 8.369 1.00 0.00 H new ATOM 0 HA ARG A 40 15.388 8.018 7.984 1.00 0.00 H new ATOM 0 HB2 ARG A 40 13.752 5.520 8.393 1.00 0.00 H new ATOM 0 HB3 ARG A 40 15.359 5.379 7.708 1.00 0.00 H new ATOM 0 HG2 ARG A 40 15.029 6.999 10.216 1.00 0.00 H new ATOM 0 HG3 ARG A 40 14.931 5.254 10.339 1.00 0.00 H new ATOM 0 HD2 ARG A 40 17.141 5.147 9.055 1.00 0.00 H new ATOM 0 HD3 ARG A 40 17.247 6.887 9.238 1.00 0.00 H new ATOM 0 HE ARG A 40 17.706 4.869 11.304 1.00 0.00 H new ATOM 0 HH11 ARG A 40 16.822 8.222 10.645 1.00 0.00 H new ATOM 0 HH12 ARG A 40 17.362 8.796 12.227 1.00 0.00 H new ATOM 0 HH21 ARG A 40 18.398 5.613 13.333 1.00 0.00 H new ATOM 0 HH22 ARG A 40 18.250 7.325 13.742 1.00 0.00 H new ATOM 566 N ALA A 41 13.865 8.081 5.464 1.00 0.00 N ATOM 567 CA ALA A 41 13.819 8.046 4.007 1.00 0.00 C ATOM 568 C ALA A 41 13.280 6.710 3.507 1.00 0.00 C ATOM 569 O ALA A 41 13.816 6.127 2.564 1.00 0.00 O ATOM 570 CB ALA A 41 15.202 8.309 3.429 1.00 0.00 C ATOM 0 H ALA A 41 13.287 8.807 5.887 1.00 0.00 H new ATOM 0 HA ALA A 41 13.141 8.830 3.670 1.00 0.00 H new ATOM 0 HB1 ALA A 41 15.153 8.280 2.340 1.00 0.00 H new ATOM 0 HB2 ALA A 41 15.550 9.291 3.750 1.00 0.00 H new ATOM 0 HB3 ALA A 41 15.895 7.545 3.781 1.00 0.00 H new ATOM 576 N HIS A 42 12.219 6.228 4.146 1.00 0.00 N ATOM 577 CA HIS A 42 11.607 4.960 3.766 1.00 0.00 C ATOM 578 C HIS A 42 10.337 5.191 2.953 1.00 0.00 C ATOM 579 O HIS A 42 9.425 5.893 3.391 1.00 0.00 O ATOM 580 CB HIS A 42 11.287 4.131 5.010 1.00 0.00 C ATOM 581 CG HIS A 42 12.404 3.227 5.431 1.00 0.00 C ATOM 582 ND1 HIS A 42 12.215 2.118 6.229 1.00 0.00 N ATOM 583 CD2 HIS A 42 13.730 3.272 5.160 1.00 0.00 C ATOM 584 CE1 HIS A 42 13.376 1.521 6.431 1.00 0.00 C ATOM 585 NE2 HIS A 42 14.311 2.201 5.793 1.00 0.00 N ATOM 0 H HIS A 42 11.765 6.697 4.930 1.00 0.00 H new ATOM 0 HA HIS A 42 12.318 4.413 3.147 1.00 0.00 H new ATOM 0 HB2 HIS A 42 11.046 4.804 5.833 1.00 0.00 H new ATOM 0 HB3 HIS A 42 10.398 3.531 4.818 1.00 0.00 H new ATOM 0 HD1 HIS A 42 11.319 1.807 6.604 1.00 0.00 H new ATOM 0 HD2 HIS A 42 14.236 4.012 4.558 1.00 0.00 H new ATOM 0 HE1 HIS A 42 13.534 0.628 7.018 1.00 0.00 H new ATOM 593 N THR A 43 10.285 4.597 1.764 1.00 0.00 N ATOM 594 CA THR A 43 9.128 4.740 0.889 1.00 0.00 C ATOM 595 C THR A 43 7.904 4.048 1.479 1.00 0.00 C ATOM 596 O THR A 43 7.925 2.846 1.744 1.00 0.00 O ATOM 597 CB THR A 43 9.407 4.159 -0.510 1.00 0.00 C ATOM 598 OG1 THR A 43 10.584 4.759 -1.063 1.00 0.00 O ATOM 599 CG2 THR A 43 8.227 4.396 -1.440 1.00 0.00 C ATOM 0 H THR A 43 11.031 4.013 1.386 1.00 0.00 H new ATOM 0 HA THR A 43 8.930 5.808 0.798 1.00 0.00 H new ATOM 0 HB THR A 43 9.560 3.084 -0.409 1.00 0.00 H new ATOM 0 HG1 THR A 43 10.756 4.383 -1.952 1.00 0.00 H new ATOM 0 HG21 THR A 43 8.448 3.977 -2.422 1.00 0.00 H new ATOM 0 HG22 THR A 43 7.339 3.914 -1.031 1.00 0.00 H new ATOM 0 HG23 THR A 43 8.048 5.467 -1.535 1.00 0.00 H new ATOM 607 N VAL A 44 6.837 4.815 1.681 1.00 0.00 N ATOM 608 CA VAL A 44 5.602 4.275 2.238 1.00 0.00 C ATOM 609 C VAL A 44 4.386 4.790 1.478 1.00 0.00 C ATOM 610 O VAL A 44 4.341 5.950 1.067 1.00 0.00 O ATOM 611 CB VAL A 44 5.453 4.637 3.728 1.00 0.00 C ATOM 612 CG1 VAL A 44 4.130 4.121 4.273 1.00 0.00 C ATOM 613 CG2 VAL A 44 6.622 4.083 4.530 1.00 0.00 C ATOM 0 H VAL A 44 6.803 5.812 1.467 1.00 0.00 H new ATOM 0 HA VAL A 44 5.657 3.191 2.139 1.00 0.00 H new ATOM 0 HB VAL A 44 5.459 5.723 3.823 1.00 0.00 H new ATOM 0 HG11 VAL A 44 4.042 4.386 5.327 1.00 0.00 H new ATOM 0 HG12 VAL A 44 3.307 4.570 3.716 1.00 0.00 H new ATOM 0 HG13 VAL A 44 4.091 3.037 4.167 1.00 0.00 H new ATOM 0 HG21 VAL A 44 6.501 4.348 5.580 1.00 0.00 H new ATOM 0 HG22 VAL A 44 6.650 2.998 4.430 1.00 0.00 H new ATOM 0 HG23 VAL A 44 7.554 4.506 4.154 1.00 0.00 H new ATOM 623 N VAL A 45 3.398 3.920 1.293 1.00 0.00 N ATOM 624 CA VAL A 45 2.179 4.286 0.583 1.00 0.00 C ATOM 625 C VAL A 45 0.963 3.590 1.184 1.00 0.00 C ATOM 626 O VAL A 45 1.050 2.483 1.717 1.00 0.00 O ATOM 627 CB VAL A 45 2.272 3.932 -0.913 1.00 0.00 C ATOM 628 CG1 VAL A 45 3.503 4.573 -1.537 1.00 0.00 C ATOM 629 CG2 VAL A 45 2.293 2.423 -1.103 1.00 0.00 C ATOM 0 H VAL A 45 3.419 2.956 1.626 1.00 0.00 H new ATOM 0 HA VAL A 45 2.065 5.365 0.687 1.00 0.00 H new ATOM 0 HB VAL A 45 1.390 4.326 -1.418 1.00 0.00 H new ATOM 0 HG11 VAL A 45 3.553 4.312 -2.594 1.00 0.00 H new ATOM 0 HG12 VAL A 45 3.441 5.656 -1.433 1.00 0.00 H new ATOM 0 HG13 VAL A 45 4.398 4.210 -1.031 1.00 0.00 H new ATOM 0 HG21 VAL A 45 2.359 2.191 -2.166 1.00 0.00 H new ATOM 0 HG22 VAL A 45 3.156 2.003 -0.586 1.00 0.00 H new ATOM 0 HG23 VAL A 45 1.379 1.992 -0.694 1.00 0.00 H new ATOM 639 N PRO A 46 -0.201 4.251 1.096 1.00 0.00 N ATOM 640 CA PRO A 46 -1.459 3.714 1.625 1.00 0.00 C ATOM 641 C PRO A 46 -1.963 2.521 0.820 1.00 0.00 C ATOM 642 O PRO A 46 -1.790 2.463 -0.399 1.00 0.00 O ATOM 643 CB PRO A 46 -2.428 4.892 1.500 1.00 0.00 C ATOM 644 CG PRO A 46 -1.873 5.723 0.395 1.00 0.00 C ATOM 645 CD PRO A 46 -0.379 5.574 0.474 1.00 0.00 C ATOM 0 HA PRO A 46 -1.348 3.343 2.644 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -3.438 4.551 1.271 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -2.486 5.457 2.430 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -2.248 5.387 -0.572 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -2.167 6.767 0.506 1.00 0.00 H new ATOM 0 HD2 PRO A 46 0.082 5.620 -0.513 1.00 0.00 H new ATOM 0 HD3 PRO A 46 0.073 6.364 1.074 1.00 0.00 H new ATOM 653 N LEU A 47 -2.589 1.571 1.507 1.00 0.00 N ATOM 654 CA LEU A 47 -3.120 0.379 0.855 1.00 0.00 C ATOM 655 C LEU A 47 -4.556 0.604 0.395 1.00 0.00 C ATOM 656 O LEU A 47 -4.837 0.643 -0.803 1.00 0.00 O ATOM 657 CB LEU A 47 -3.058 -0.817 1.807 1.00 0.00 C ATOM 658 CG LEU A 47 -1.707 -1.528 1.905 1.00 0.00 C ATOM 659 CD1 LEU A 47 -0.750 -0.736 2.782 1.00 0.00 C ATOM 660 CD2 LEU A 47 -1.886 -2.939 2.445 1.00 0.00 C ATOM 0 H LEU A 47 -2.741 1.603 2.515 1.00 0.00 H new ATOM 0 HA LEU A 47 -2.506 0.170 -0.021 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -3.340 -0.478 2.804 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -3.807 -1.544 1.494 1.00 0.00 H new ATOM 0 HG LEU A 47 -1.279 -1.595 0.905 1.00 0.00 H new ATOM 0 HD11 LEU A 47 0.206 -1.257 2.840 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -0.598 0.254 2.353 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -1.171 -0.637 3.783 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -0.915 -3.430 2.508 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -2.335 -2.895 3.437 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -2.536 -3.504 1.777 1.00 0.00 H new