USER MOD reduce.3.24.130724 H: found=0, std=0, add=319, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 320 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 43 GLN : amide:sc= -6.68! K(o=-16!,f=-4.2) USER MOD Set 1.2: A 53 GLN : amide:sc= -8.99! K(o=-16!,f=-4.2) USER MOD Set 1.3: A 57 TYR OH : rot 30:sc= -0.675 USER MOD Single : A 9 SER OG : rot 180:sc= 0.00717 USER MOD Single : A 10 HIS : no HD1:sc= -0.476 K(o=-0.48,f=-3.6) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 SER OG : rot 180:sc= -0.0109 USER MOD Single : A 50 SER OG : rot 180:sc= 0.00253 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 ASN : amide:sc= -0.983 X(o=-0.98,f=-1.2!) USER MOD ----------------------------------------------------------------- ATOM 87 N LEU A 6 4.266 -6.071 8.945 1.00 0.00 N ATOM 88 CA LEU A 6 3.192 -6.522 8.003 1.00 0.00 C ATOM 89 C LEU A 6 2.650 -5.320 7.220 1.00 0.00 C ATOM 90 O LEU A 6 2.074 -4.420 7.793 1.00 0.00 O ATOM 91 CB LEU A 6 2.046 -7.122 8.835 1.00 0.00 C ATOM 92 CG LEU A 6 2.172 -8.650 8.957 1.00 0.00 C ATOM 93 CD1 LEU A 6 3.613 -9.049 9.322 1.00 0.00 C ATOM 94 CD2 LEU A 6 1.222 -9.139 10.052 1.00 0.00 C ATOM 0 HA LEU A 6 3.595 -7.257 7.306 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.046 -6.676 9.830 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.091 -6.871 8.373 1.00 0.00 H new ATOM 0 HG LEU A 6 1.916 -9.104 8.000 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.681 -10.134 9.403 1.00 0.00 H new ATOM 0 HD12 LEU A 6 4.295 -8.700 8.546 1.00 0.00 H new ATOM 0 HD13 LEU A 6 3.886 -8.596 10.275 1.00 0.00 H new ATOM 0 HD21 LEU A 6 1.303 -10.222 10.147 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.487 -8.671 11.000 1.00 0.00 H new ATOM 0 HD23 LEU A 6 0.198 -8.874 9.790 1.00 0.00 H new ATOM 106 N CYS A 7 2.802 -5.311 5.918 1.00 0.00 N ATOM 107 CA CYS A 7 2.277 -4.173 5.102 1.00 0.00 C ATOM 108 C CYS A 7 1.437 -4.697 3.935 1.00 0.00 C ATOM 109 O CYS A 7 1.882 -5.494 3.134 1.00 0.00 O ATOM 110 CB CYS A 7 3.457 -3.362 4.575 1.00 0.00 C ATOM 111 SG CYS A 7 4.440 -2.784 5.980 1.00 0.00 S ATOM 0 H CYS A 7 3.268 -6.045 5.385 1.00 0.00 H new ATOM 0 HA CYS A 7 1.641 -3.542 5.723 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.069 -3.973 3.912 1.00 0.00 H new ATOM 0 HB3 CYS A 7 3.101 -2.515 3.989 1.00 0.00 H new ATOM 116 N GLY A 8 0.219 -4.234 3.841 1.00 0.00 N ATOM 117 CA GLY A 8 -0.683 -4.666 2.736 1.00 0.00 C ATOM 118 C GLY A 8 -0.961 -6.168 2.816 1.00 0.00 C ATOM 119 O GLY A 8 -1.214 -6.709 3.872 1.00 0.00 O ATOM 0 H GLY A 8 -0.194 -3.566 4.492 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.622 -4.115 2.790 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.228 -4.427 1.775 1.00 0.00 H new ATOM 123 N SER A 9 -0.935 -6.836 1.693 1.00 0.00 N ATOM 124 CA SER A 9 -1.215 -8.302 1.670 1.00 0.00 C ATOM 125 C SER A 9 -0.512 -9.001 2.834 1.00 0.00 C ATOM 126 O SER A 9 -1.023 -9.949 3.395 1.00 0.00 O ATOM 127 CB SER A 9 -0.716 -8.890 0.351 1.00 0.00 C ATOM 128 OG SER A 9 -1.268 -8.150 -0.730 1.00 0.00 O ATOM 0 H SER A 9 -0.730 -6.425 0.782 1.00 0.00 H new ATOM 0 HA SER A 9 -2.290 -8.457 1.766 1.00 0.00 H new ATOM 0 HB2 SER A 9 0.373 -8.855 0.313 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.004 -9.938 0.274 1.00 0.00 H new ATOM 0 HG SER A 9 -0.949 -8.523 -1.578 1.00 0.00 H new ATOM 134 N HIS A 10 0.651 -8.550 3.208 1.00 0.00 N ATOM 135 CA HIS A 10 1.360 -9.209 4.335 1.00 0.00 C ATOM 136 C HIS A 10 0.473 -9.141 5.581 1.00 0.00 C ATOM 137 O HIS A 10 0.462 -10.040 6.398 1.00 0.00 O ATOM 138 CB HIS A 10 2.695 -8.493 4.587 1.00 0.00 C ATOM 139 CG HIS A 10 3.684 -9.440 5.210 1.00 0.00 C ATOM 140 ND1 HIS A 10 3.354 -10.254 6.283 1.00 0.00 N ATOM 141 CD2 HIS A 10 4.997 -9.717 4.917 1.00 0.00 C ATOM 142 CE1 HIS A 10 4.445 -10.975 6.594 1.00 0.00 C ATOM 143 NE2 HIS A 10 5.470 -10.684 5.793 1.00 0.00 N ATOM 0 H HIS A 10 1.138 -7.760 2.785 1.00 0.00 H new ATOM 0 HA HIS A 10 1.565 -10.252 4.095 1.00 0.00 H new ATOM 0 HB2 HIS A 10 3.092 -8.107 3.648 1.00 0.00 H new ATOM 0 HB3 HIS A 10 2.538 -7.636 5.243 1.00 0.00 H new ATOM 0 HD2 HIS A 10 5.572 -9.255 4.128 1.00 0.00 H new ATOM 0 HE1 HIS A 10 4.486 -11.700 7.393 1.00 0.00 H new ATOM 0 HE2 HIS A 10 6.406 -11.088 5.819 1.00 0.00 H new ATOM 151 N LEU A 11 -0.276 -8.081 5.727 1.00 0.00 N ATOM 152 CA LEU A 11 -1.166 -7.960 6.914 1.00 0.00 C ATOM 153 C LEU A 11 -2.323 -8.937 6.752 1.00 0.00 C ATOM 154 O LEU A 11 -2.575 -9.765 7.605 1.00 0.00 O ATOM 155 CB LEU A 11 -1.680 -6.512 7.018 1.00 0.00 C ATOM 156 CG LEU A 11 -2.543 -6.283 8.280 1.00 0.00 C ATOM 157 CD1 LEU A 11 -1.941 -6.968 9.524 1.00 0.00 C ATOM 158 CD2 LEU A 11 -2.684 -4.769 8.553 1.00 0.00 C ATOM 0 H LEU A 11 -0.309 -7.296 5.076 1.00 0.00 H new ATOM 0 HA LEU A 11 -0.624 -8.198 7.829 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -0.831 -5.828 7.032 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.267 -6.273 6.131 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.521 -6.725 8.090 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.580 -6.781 10.387 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.871 -8.042 9.350 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -0.946 -6.566 9.715 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.293 -4.615 9.444 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -1.697 -4.334 8.709 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -3.162 -4.288 7.699 1.00 0.00 H new ATOM 170 N VAL A 12 -3.010 -8.871 5.653 1.00 0.00 N ATOM 171 CA VAL A 12 -4.128 -9.822 5.426 1.00 0.00 C ATOM 172 C VAL A 12 -3.568 -11.237 5.510 1.00 0.00 C ATOM 173 O VAL A 12 -3.980 -12.035 6.327 1.00 0.00 O ATOM 174 CB VAL A 12 -4.714 -9.574 4.026 1.00 0.00 C ATOM 175 CG1 VAL A 12 -5.756 -10.667 3.628 1.00 0.00 C ATOM 176 CG2 VAL A 12 -5.367 -8.189 4.021 1.00 0.00 C ATOM 0 H VAL A 12 -2.847 -8.201 4.901 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.912 -9.687 6.171 1.00 0.00 H new ATOM 0 HB VAL A 12 -3.911 -9.623 3.291 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -6.145 -10.454 2.632 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.275 -11.645 3.628 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.576 -10.666 4.346 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -5.791 -7.990 3.037 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -6.158 -8.157 4.770 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -4.617 -7.432 4.253 1.00 0.00 H new ATOM 186 N GLU A 13 -2.634 -11.548 4.657 1.00 0.00 N ATOM 187 CA GLU A 13 -2.034 -12.909 4.659 1.00 0.00 C ATOM 188 C GLU A 13 -1.745 -13.349 6.090 1.00 0.00 C ATOM 189 O GLU A 13 -1.774 -14.519 6.400 1.00 0.00 O ATOM 190 CB GLU A 13 -0.730 -12.887 3.861 1.00 0.00 C ATOM 191 CG GLU A 13 -1.046 -12.637 2.384 1.00 0.00 C ATOM 192 CD GLU A 13 0.220 -12.181 1.653 1.00 0.00 C ATOM 193 OE1 GLU A 13 1.240 -12.035 2.307 1.00 0.00 O ATOM 194 OE2 GLU A 13 0.147 -11.984 0.451 1.00 0.00 O ATOM 0 H GLU A 13 -2.258 -10.913 3.953 1.00 0.00 H new ATOM 0 HA GLU A 13 -2.734 -13.611 4.204 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -0.071 -12.107 4.241 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -0.203 -13.834 3.977 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -1.433 -13.547 1.926 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -1.823 -11.878 2.292 1.00 0.00 H new ATOM 201 N ALA A 14 -1.467 -12.424 6.968 1.00 0.00 N ATOM 202 CA ALA A 14 -1.180 -12.803 8.379 1.00 0.00 C ATOM 203 C ALA A 14 -2.497 -12.905 9.159 1.00 0.00 C ATOM 204 O ALA A 14 -2.840 -13.951 9.672 1.00 0.00 O ATOM 205 CB ALA A 14 -0.281 -11.728 8.996 1.00 0.00 C ATOM 0 H ALA A 14 -1.426 -11.424 6.769 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.676 -13.769 8.418 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -0.060 -11.989 10.031 1.00 0.00 H new ATOM 0 HB2 ALA A 14 0.649 -11.663 8.431 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.791 -10.765 8.966 1.00 0.00 H new ATOM 211 N LEU A 15 -3.235 -11.830 9.254 1.00 0.00 N ATOM 212 CA LEU A 15 -4.525 -11.872 10.007 1.00 0.00 C ATOM 213 C LEU A 15 -5.320 -13.114 9.597 1.00 0.00 C ATOM 214 O LEU A 15 -5.999 -13.724 10.398 1.00 0.00 O ATOM 215 CB LEU A 15 -5.356 -10.623 9.685 1.00 0.00 C ATOM 216 CG LEU A 15 -4.809 -9.400 10.453 1.00 0.00 C ATOM 217 CD1 LEU A 15 -5.156 -8.102 9.708 1.00 0.00 C ATOM 218 CD2 LEU A 15 -5.436 -9.342 11.855 1.00 0.00 C ATOM 0 H LEU A 15 -3.001 -10.926 8.844 1.00 0.00 H new ATOM 0 HA LEU A 15 -4.310 -11.905 11.075 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -5.331 -10.428 8.613 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -6.399 -10.793 9.954 1.00 0.00 H new ATOM 0 HG LEU A 15 -3.726 -9.499 10.530 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -4.764 -7.249 10.262 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -4.712 -8.124 8.713 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -6.239 -8.011 9.620 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -5.046 -8.477 12.392 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -6.519 -9.256 11.766 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -5.188 -10.251 12.402 1.00 0.00 H new ATOM 230 N TYR A 16 -5.245 -13.484 8.351 1.00 0.00 N ATOM 231 CA TYR A 16 -5.997 -14.676 7.882 1.00 0.00 C ATOM 232 C TYR A 16 -5.661 -15.869 8.791 1.00 0.00 C ATOM 233 O TYR A 16 -6.518 -16.655 9.142 1.00 0.00 O ATOM 234 CB TYR A 16 -5.599 -14.945 6.417 1.00 0.00 C ATOM 235 CG TYR A 16 -5.719 -16.418 6.076 1.00 0.00 C ATOM 236 CD1 TYR A 16 -4.631 -17.099 5.515 1.00 0.00 C ATOM 237 CD2 TYR A 16 -6.915 -17.101 6.330 1.00 0.00 C ATOM 238 CE1 TYR A 16 -4.737 -18.459 5.208 1.00 0.00 C ATOM 239 CE2 TYR A 16 -7.022 -18.463 6.021 1.00 0.00 C ATOM 240 CZ TYR A 16 -5.933 -19.142 5.460 1.00 0.00 C ATOM 241 OH TYR A 16 -6.039 -20.485 5.157 1.00 0.00 O ATOM 0 H TYR A 16 -4.693 -13.010 7.636 1.00 0.00 H new ATOM 0 HA TYR A 16 -7.074 -14.514 7.929 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -6.236 -14.362 5.752 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -4.575 -14.613 6.249 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -3.709 -16.573 5.319 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -7.754 -16.578 6.764 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -3.897 -18.982 4.777 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -7.945 -18.990 6.215 1.00 0.00 H new ATOM 0 HH TYR A 16 -6.934 -20.805 5.396 1.00 0.00 H new ATOM 251 N LEU A 17 -4.423 -16.003 9.176 1.00 0.00 N ATOM 252 CA LEU A 17 -4.031 -17.134 10.064 1.00 0.00 C ATOM 253 C LEU A 17 -4.433 -16.797 11.497 1.00 0.00 C ATOM 254 O LEU A 17 -5.086 -17.566 12.175 1.00 0.00 O ATOM 255 CB LEU A 17 -2.511 -17.332 10.014 1.00 0.00 C ATOM 256 CG LEU A 17 -2.080 -17.931 8.660 1.00 0.00 C ATOM 257 CD1 LEU A 17 -1.911 -16.816 7.626 1.00 0.00 C ATOM 258 CD2 LEU A 17 -0.738 -18.651 8.825 1.00 0.00 C ATOM 0 H LEU A 17 -3.663 -15.376 8.913 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.529 -18.045 9.731 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.010 -16.376 10.170 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -2.199 -17.991 10.824 1.00 0.00 H new ATOM 0 HG LEU A 17 -2.845 -18.631 8.325 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.606 -17.247 6.672 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -2.857 -16.290 7.501 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -1.149 -16.116 7.967 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.432 -19.075 7.868 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.016 -17.941 9.165 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.842 -19.450 9.559 1.00 0.00 H new ATOM 270 N VAL A 18 -4.040 -15.646 11.956 1.00 0.00 N ATOM 271 CA VAL A 18 -4.383 -15.227 13.343 1.00 0.00 C ATOM 272 C VAL A 18 -5.883 -15.425 13.573 1.00 0.00 C ATOM 273 O VAL A 18 -6.303 -16.067 14.515 1.00 0.00 O ATOM 274 CB VAL A 18 -4.041 -13.744 13.506 1.00 0.00 C ATOM 275 CG1 VAL A 18 -4.182 -13.333 14.964 1.00 0.00 C ATOM 276 CG2 VAL A 18 -2.602 -13.487 13.044 1.00 0.00 C ATOM 0 H VAL A 18 -3.490 -14.970 11.426 1.00 0.00 H new ATOM 0 HA VAL A 18 -3.821 -15.822 14.063 1.00 0.00 H new ATOM 0 HB VAL A 18 -4.729 -13.157 12.898 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -3.936 -12.276 15.070 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -5.208 -13.502 15.292 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.503 -13.926 15.577 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -2.365 -12.430 13.163 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -1.915 -14.082 13.645 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -2.501 -13.766 11.995 1.00 0.00 H new ATOM 286 N CYS A 19 -6.688 -14.865 12.717 1.00 0.00 N ATOM 287 CA CYS A 19 -8.165 -14.993 12.862 1.00 0.00 C ATOM 288 C CYS A 19 -8.630 -16.361 12.361 1.00 0.00 C ATOM 289 O CYS A 19 -9.689 -16.835 12.723 1.00 0.00 O ATOM 290 CB CYS A 19 -8.821 -13.897 12.027 1.00 0.00 C ATOM 291 SG CYS A 19 -7.888 -12.377 12.267 1.00 0.00 S ATOM 0 H CYS A 19 -6.383 -14.317 11.913 1.00 0.00 H new ATOM 0 HA CYS A 19 -8.443 -14.895 13.911 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -8.830 -14.175 10.973 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -9.859 -13.758 12.329 1.00 0.00 H new ATOM 296 N GLY A 20 -7.860 -16.994 11.522 1.00 0.00 N ATOM 297 CA GLY A 20 -8.284 -18.320 10.998 1.00 0.00 C ATOM 298 C GLY A 20 -9.687 -18.185 10.405 1.00 0.00 C ATOM 299 O GLY A 20 -9.896 -17.479 9.438 1.00 0.00 O ATOM 0 H GLY A 20 -6.962 -16.653 11.179 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -7.584 -18.668 10.238 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -8.281 -19.061 11.797 1.00 0.00 H new ATOM 303 N GLU A 21 -10.653 -18.850 10.979 1.00 0.00 N ATOM 304 CA GLU A 21 -12.045 -18.751 10.451 1.00 0.00 C ATOM 305 C GLU A 21 -12.735 -17.523 11.046 1.00 0.00 C ATOM 306 O GLU A 21 -13.673 -16.995 10.483 1.00 0.00 O ATOM 307 CB GLU A 21 -12.827 -20.011 10.829 1.00 0.00 C ATOM 308 CG GLU A 21 -11.989 -21.254 10.511 1.00 0.00 C ATOM 309 CD GLU A 21 -10.916 -21.440 11.587 1.00 0.00 C ATOM 310 OE1 GLU A 21 -9.747 -21.328 11.255 1.00 0.00 O ATOM 311 OE2 GLU A 21 -11.282 -21.692 12.723 1.00 0.00 O ATOM 0 H GLU A 21 -10.539 -19.457 11.790 1.00 0.00 H new ATOM 0 HA GLU A 21 -12.013 -18.656 9.366 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -13.077 -19.991 11.890 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -13.768 -20.045 10.280 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -12.629 -22.135 10.466 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -11.522 -21.149 9.532 1.00 0.00 H new ATOM 318 N ARG A 22 -12.283 -17.063 12.180 1.00 0.00 N ATOM 319 CA ARG A 22 -12.922 -15.870 12.800 1.00 0.00 C ATOM 320 C ARG A 22 -12.936 -14.728 11.785 1.00 0.00 C ATOM 321 O ARG A 22 -13.891 -13.984 11.684 1.00 0.00 O ATOM 322 CB ARG A 22 -12.127 -15.447 14.037 1.00 0.00 C ATOM 323 CG ARG A 22 -12.135 -16.588 15.063 1.00 0.00 C ATOM 324 CD ARG A 22 -11.452 -16.139 16.375 1.00 0.00 C ATOM 325 NE ARG A 22 -10.551 -17.228 16.876 1.00 0.00 N ATOM 326 CZ ARG A 22 -10.958 -18.470 16.940 1.00 0.00 C ATOM 327 NH1 ARG A 22 -10.124 -19.408 17.298 1.00 0.00 N ATOM 328 NH2 ARG A 22 -12.200 -18.774 16.682 1.00 0.00 N ATOM 0 H ARG A 22 -11.502 -17.460 12.702 1.00 0.00 H new ATOM 0 HA ARG A 22 -13.943 -16.112 13.096 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -11.102 -15.201 13.758 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -12.563 -14.548 14.473 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -13.161 -16.895 15.266 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -11.617 -17.456 14.655 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -10.877 -15.229 16.204 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -12.206 -15.903 17.126 1.00 0.00 H new ATOM 0 HE ARG A 22 -9.603 -16.996 17.172 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -9.158 -19.172 17.527 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -10.438 -20.377 17.349 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -12.862 -18.041 16.428 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -12.509 -19.745 16.734 1.00 0.00 H new ATOM 342 N GLY A 23 -11.886 -14.592 11.021 1.00 0.00 N ATOM 343 CA GLY A 23 -11.842 -13.506 10.000 1.00 0.00 C ATOM 344 C GLY A 23 -11.607 -12.150 10.675 1.00 0.00 C ATOM 345 O GLY A 23 -11.798 -11.991 11.861 1.00 0.00 O ATOM 0 H GLY A 23 -11.057 -15.185 11.060 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -11.047 -13.705 9.282 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -12.778 -13.485 9.442 1.00 0.00 H new ATOM 349 N PHE A 24 -11.205 -11.170 9.907 1.00 0.00 N ATOM 350 CA PHE A 24 -10.959 -9.797 10.451 1.00 0.00 C ATOM 351 C PHE A 24 -11.520 -8.800 9.442 1.00 0.00 C ATOM 352 O PHE A 24 -11.943 -9.182 8.369 1.00 0.00 O ATOM 353 CB PHE A 24 -9.461 -9.552 10.613 1.00 0.00 C ATOM 354 CG PHE A 24 -8.774 -9.801 9.295 1.00 0.00 C ATOM 355 CD1 PHE A 24 -8.647 -11.110 8.810 1.00 0.00 C ATOM 356 CD2 PHE A 24 -8.271 -8.725 8.556 1.00 0.00 C ATOM 357 CE1 PHE A 24 -8.018 -11.342 7.583 1.00 0.00 C ATOM 358 CE2 PHE A 24 -7.639 -8.959 7.329 1.00 0.00 C ATOM 359 CZ PHE A 24 -7.516 -10.266 6.846 1.00 0.00 C ATOM 0 H PHE A 24 -11.033 -11.264 8.906 1.00 0.00 H new ATOM 0 HA PHE A 24 -11.435 -9.688 11.425 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -9.281 -8.529 10.943 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -9.053 -10.211 11.380 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -9.035 -11.939 9.384 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -8.370 -7.717 8.931 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -7.920 -12.349 7.206 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -7.247 -8.132 6.756 1.00 0.00 H new ATOM 0 HZ PHE A 24 -7.030 -10.445 5.898 1.00 0.00 H new ATOM 369 N PHE A 25 -11.539 -7.533 9.765 1.00 0.00 N ATOM 370 CA PHE A 25 -12.084 -6.520 8.817 1.00 0.00 C ATOM 371 C PHE A 25 -10.945 -5.636 8.285 1.00 0.00 C ATOM 372 O PHE A 25 -10.269 -4.961 9.037 1.00 0.00 O ATOM 373 CB PHE A 25 -13.114 -5.673 9.571 1.00 0.00 C ATOM 374 CG PHE A 25 -12.412 -4.663 10.452 1.00 0.00 C ATOM 375 CD1 PHE A 25 -12.330 -3.334 10.043 1.00 0.00 C ATOM 376 CD2 PHE A 25 -11.834 -5.061 11.662 1.00 0.00 C ATOM 377 CE1 PHE A 25 -11.673 -2.391 10.841 1.00 0.00 C ATOM 378 CE2 PHE A 25 -11.176 -4.120 12.462 1.00 0.00 C ATOM 379 CZ PHE A 25 -11.095 -2.783 12.051 1.00 0.00 C ATOM 0 H PHE A 25 -11.198 -7.156 10.649 1.00 0.00 H new ATOM 0 HA PHE A 25 -12.557 -7.009 7.965 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -13.763 -5.159 8.862 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -13.751 -6.316 10.178 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -12.775 -3.030 9.107 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -11.895 -6.092 11.978 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -11.613 -1.361 10.522 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -10.730 -4.425 13.397 1.00 0.00 H new ATOM 0 HZ PHE A 25 -10.587 -2.057 12.668 1.00 0.00 H new ATOM 389 N TYR A 26 -10.737 -5.624 6.992 1.00 0.00 N ATOM 390 CA TYR A 26 -9.657 -4.766 6.406 1.00 0.00 C ATOM 391 C TYR A 26 -10.317 -3.544 5.769 1.00 0.00 C ATOM 392 O TYR A 26 -10.934 -3.656 4.731 1.00 0.00 O ATOM 393 CB TYR A 26 -8.893 -5.558 5.328 1.00 0.00 C ATOM 394 CG TYR A 26 -7.493 -4.999 5.167 1.00 0.00 C ATOM 395 CD1 TYR A 26 -6.518 -5.300 6.120 1.00 0.00 C ATOM 396 CD2 TYR A 26 -7.166 -4.200 4.062 1.00 0.00 C ATOM 397 CE1 TYR A 26 -5.217 -4.808 5.977 1.00 0.00 C ATOM 398 CE2 TYR A 26 -5.861 -3.701 3.922 1.00 0.00 C ATOM 399 CZ TYR A 26 -4.889 -4.007 4.879 1.00 0.00 C ATOM 400 OH TYR A 26 -3.605 -3.522 4.738 1.00 0.00 O ATOM 0 H TYR A 26 -11.268 -6.171 6.315 1.00 0.00 H new ATOM 0 HA TYR A 26 -8.955 -4.459 7.182 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -8.843 -6.611 5.606 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -9.426 -5.504 4.379 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -6.770 -5.915 6.971 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -7.916 -3.969 3.320 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -4.465 -5.047 6.715 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -5.608 -3.081 3.075 1.00 0.00 H new ATOM 0 HH TYR A 26 -3.546 -2.984 3.921 1.00 0.00 H new ATOM 583 N ARG A 38 -4.945 3.274 10.129 1.00 0.00 N ATOM 584 CA ARG A 38 -3.551 3.471 10.619 1.00 0.00 C ATOM 585 C ARG A 38 -3.411 2.772 11.971 1.00 0.00 C ATOM 586 O ARG A 38 -2.329 2.587 12.488 1.00 0.00 O ATOM 587 CB ARG A 38 -3.253 4.964 10.775 1.00 0.00 C ATOM 588 CG ARG A 38 -4.433 5.653 11.464 1.00 0.00 C ATOM 589 CD ARG A 38 -4.087 7.120 11.742 1.00 0.00 C ATOM 590 NE ARG A 38 -2.737 7.222 12.393 1.00 0.00 N ATOM 591 CZ ARG A 38 -2.459 6.589 13.504 1.00 0.00 C ATOM 592 NH1 ARG A 38 -1.238 6.595 13.964 1.00 0.00 N ATOM 593 NH2 ARG A 38 -3.402 6.002 14.186 1.00 0.00 N ATOM 0 HA ARG A 38 -2.845 3.051 9.903 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -2.344 5.105 11.360 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -3.076 5.414 9.798 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -5.320 5.592 10.834 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -4.670 5.142 12.397 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -4.093 7.685 10.810 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -4.845 7.563 12.388 1.00 0.00 H new ATOM 0 HE ARG A 38 -2.018 7.800 11.958 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -0.505 7.092 13.458 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -1.017 6.103 14.830 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -4.366 6.034 13.855 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -3.176 5.511 15.051 1.00 0.00 H new ATOM 607 N GLY A 39 -4.505 2.367 12.542 1.00 0.00 N ATOM 608 CA GLY A 39 -4.442 1.662 13.848 1.00 0.00 C ATOM 609 C GLY A 39 -4.077 0.199 13.596 1.00 0.00 C ATOM 610 O GLY A 39 -3.407 -0.428 14.390 1.00 0.00 O ATOM 0 H GLY A 39 -5.443 2.493 12.161 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -3.701 2.131 14.495 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -5.401 1.730 14.361 1.00 0.00 H new ATOM 614 N ILE A 40 -4.520 -0.351 12.489 1.00 0.00 N ATOM 615 CA ILE A 40 -4.207 -1.779 12.160 1.00 0.00 C ATOM 616 C ILE A 40 -3.059 -1.829 11.123 1.00 0.00 C ATOM 617 O ILE A 40 -2.084 -2.530 11.306 1.00 0.00 O ATOM 618 CB ILE A 40 -5.504 -2.453 11.628 1.00 0.00 C ATOM 619 CG1 ILE A 40 -5.558 -3.992 11.912 1.00 0.00 C ATOM 620 CG2 ILE A 40 -5.682 -2.195 10.126 1.00 0.00 C ATOM 621 CD1 ILE A 40 -4.166 -4.668 11.952 1.00 0.00 C ATOM 0 H ILE A 40 -5.089 0.132 11.794 1.00 0.00 H new ATOM 0 HA ILE A 40 -3.871 -2.322 13.043 1.00 0.00 H new ATOM 0 HB ILE A 40 -6.327 -1.994 12.176 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -6.060 -4.159 12.865 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -6.163 -4.473 11.144 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -6.596 -2.677 9.780 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -5.747 -1.122 9.946 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -4.829 -2.602 9.583 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -4.284 -5.733 12.153 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -3.668 -4.533 10.992 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -3.564 -4.215 12.739 1.00 0.00 H new ATOM 633 N VAL A 41 -3.172 -1.112 10.027 1.00 0.00 N ATOM 634 CA VAL A 41 -2.091 -1.167 8.988 1.00 0.00 C ATOM 635 C VAL A 41 -0.798 -0.515 9.489 1.00 0.00 C ATOM 636 O VAL A 41 0.212 -1.169 9.626 1.00 0.00 O ATOM 637 CB VAL A 41 -2.547 -0.443 7.709 1.00 0.00 C ATOM 638 CG1 VAL A 41 -1.665 -0.879 6.533 1.00 0.00 C ATOM 639 CG2 VAL A 41 -4.006 -0.790 7.399 1.00 0.00 C ATOM 0 H VAL A 41 -3.957 -0.498 9.809 1.00 0.00 H new ATOM 0 HA VAL A 41 -1.896 -2.218 8.776 1.00 0.00 H new ATOM 0 HB VAL A 41 -2.458 0.633 7.861 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.988 -0.366 5.627 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -0.626 -0.625 6.743 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -1.753 -1.956 6.392 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -4.318 -0.272 6.492 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -4.101 -1.866 7.254 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -4.639 -0.479 8.230 1.00 0.00 H new ATOM 649 N GLU A 42 -0.805 0.766 9.738 1.00 0.00 N ATOM 650 CA GLU A 42 0.451 1.433 10.194 1.00 0.00 C ATOM 651 C GLU A 42 0.954 0.792 11.491 1.00 0.00 C ATOM 652 O GLU A 42 2.122 0.505 11.632 1.00 0.00 O ATOM 653 CB GLU A 42 0.198 2.931 10.412 1.00 0.00 C ATOM 654 CG GLU A 42 0.153 3.651 9.061 1.00 0.00 C ATOM 655 CD GLU A 42 1.561 3.708 8.465 1.00 0.00 C ATOM 656 OE1 GLU A 42 1.702 3.385 7.297 1.00 0.00 O ATOM 657 OE2 GLU A 42 2.474 4.071 9.188 1.00 0.00 O ATOM 0 H GLU A 42 -1.617 1.376 9.647 1.00 0.00 H new ATOM 0 HA GLU A 42 1.213 1.308 9.425 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -0.742 3.077 10.944 1.00 0.00 H new ATOM 0 HB3 GLU A 42 0.986 3.355 11.035 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -0.520 3.129 8.381 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -0.241 4.659 9.187 1.00 0.00 H new ATOM 664 N GLN A 43 0.097 0.564 12.443 1.00 0.00 N ATOM 665 CA GLN A 43 0.566 -0.057 13.717 1.00 0.00 C ATOM 666 C GLN A 43 1.420 -1.292 13.405 1.00 0.00 C ATOM 667 O GLN A 43 2.531 -1.426 13.878 1.00 0.00 O ATOM 668 CB GLN A 43 -0.642 -0.470 14.558 1.00 0.00 C ATOM 669 CG GLN A 43 -0.165 -1.077 15.879 1.00 0.00 C ATOM 670 CD GLN A 43 -1.351 -1.210 16.837 1.00 0.00 C ATOM 671 OE1 GLN A 43 -1.482 -0.443 17.770 1.00 0.00 O ATOM 672 NE2 GLN A 43 -2.226 -2.159 16.645 1.00 0.00 N ATOM 0 H GLN A 43 -0.900 0.777 12.399 1.00 0.00 H new ATOM 0 HA GLN A 43 1.165 0.665 14.272 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -1.276 0.395 14.752 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -1.248 -1.193 14.012 1.00 0.00 H new ATOM 0 HG2 GLN A 43 0.284 -2.054 15.701 1.00 0.00 H new ATOM 0 HG3 GLN A 43 0.606 -0.448 16.323 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -2.116 -2.803 15.862 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -3.020 -2.257 17.278 1.00 0.00 H new ATOM 681 N CYS A 44 0.907 -2.195 12.615 1.00 0.00 N ATOM 682 CA CYS A 44 1.675 -3.421 12.271 1.00 0.00 C ATOM 683 C CYS A 44 2.707 -3.100 11.178 1.00 0.00 C ATOM 684 O CYS A 44 3.881 -3.377 11.316 1.00 0.00 O ATOM 685 CB CYS A 44 0.683 -4.486 11.794 1.00 0.00 C ATOM 686 SG CYS A 44 -0.333 -5.011 13.196 1.00 0.00 S ATOM 0 H CYS A 44 -0.019 -2.134 12.191 1.00 0.00 H new ATOM 0 HA CYS A 44 2.217 -3.793 13.141 1.00 0.00 H new ATOM 0 HB2 CYS A 44 0.052 -4.085 11.001 1.00 0.00 H new ATOM 0 HB3 CYS A 44 1.218 -5.339 11.376 1.00 0.00 H new ATOM 691 N CYS A 45 2.280 -2.512 10.102 1.00 0.00 N ATOM 692 CA CYS A 45 3.231 -2.157 9.003 1.00 0.00 C ATOM 693 C CYS A 45 4.303 -1.195 9.528 1.00 0.00 C ATOM 694 O CYS A 45 5.485 -1.416 9.359 1.00 0.00 O ATOM 695 CB CYS A 45 2.448 -1.471 7.880 1.00 0.00 C ATOM 696 SG CYS A 45 3.565 -1.044 6.514 1.00 0.00 S ATOM 0 H CYS A 45 1.308 -2.257 9.929 1.00 0.00 H new ATOM 0 HA CYS A 45 3.714 -3.061 8.632 1.00 0.00 H new ATOM 0 HB2 CYS A 45 1.658 -2.130 7.522 1.00 0.00 H new ATOM 0 HB3 CYS A 45 1.965 -0.571 8.260 1.00 0.00 H new ATOM 701 N ARG A 46 3.897 -0.124 10.149 1.00 0.00 N ATOM 702 CA ARG A 46 4.889 0.864 10.670 1.00 0.00 C ATOM 703 C ARG A 46 5.686 0.249 11.829 1.00 0.00 C ATOM 704 O ARG A 46 6.862 0.514 11.983 1.00 0.00 O ATOM 705 CB ARG A 46 4.137 2.127 11.152 1.00 0.00 C ATOM 706 CG ARG A 46 5.022 3.393 11.045 1.00 0.00 C ATOM 707 CD ARG A 46 5.831 3.592 12.333 1.00 0.00 C ATOM 708 NE ARG A 46 4.965 4.221 13.369 1.00 0.00 N ATOM 709 CZ ARG A 46 5.335 4.215 14.620 1.00 0.00 C ATOM 710 NH1 ARG A 46 4.576 4.768 15.526 1.00 0.00 N ATOM 711 NH2 ARG A 46 6.462 3.656 14.964 1.00 0.00 N ATOM 0 H ARG A 46 2.920 0.113 10.320 1.00 0.00 H new ATOM 0 HA ARG A 46 5.586 1.135 9.877 1.00 0.00 H new ATOM 0 HB2 ARG A 46 3.234 2.263 10.557 1.00 0.00 H new ATOM 0 HB3 ARG A 46 3.820 1.990 12.186 1.00 0.00 H new ATOM 0 HG2 ARG A 46 5.698 3.301 10.195 1.00 0.00 H new ATOM 0 HG3 ARG A 46 4.397 4.267 10.862 1.00 0.00 H new ATOM 0 HD2 ARG A 46 6.207 2.634 12.691 1.00 0.00 H new ATOM 0 HD3 ARG A 46 6.699 4.222 12.137 1.00 0.00 H new ATOM 0 HE ARG A 46 4.083 4.656 13.100 1.00 0.00 H new ATOM 0 HH11 ARG A 46 3.695 5.204 15.256 1.00 0.00 H new ATOM 0 HH12 ARG A 46 4.864 4.764 16.504 1.00 0.00 H new ATOM 0 HH21 ARG A 46 7.054 3.224 14.255 1.00 0.00 H new ATOM 0 HH22 ARG A 46 6.751 3.651 15.942 1.00 0.00 H new ATOM 725 N SER A 47 5.061 -0.564 12.651 1.00 0.00 N ATOM 726 CA SER A 47 5.794 -1.182 13.806 1.00 0.00 C ATOM 727 C SER A 47 5.447 -2.666 13.897 1.00 0.00 C ATOM 728 O SER A 47 4.355 -3.076 13.576 1.00 0.00 O ATOM 729 CB SER A 47 5.375 -0.485 15.101 1.00 0.00 C ATOM 730 OG SER A 47 5.439 0.924 14.919 1.00 0.00 O ATOM 0 H SER A 47 4.078 -0.826 12.573 1.00 0.00 H new ATOM 0 HA SER A 47 6.868 -1.069 13.657 1.00 0.00 H new ATOM 0 HB2 SER A 47 4.363 -0.782 15.376 1.00 0.00 H new ATOM 0 HB3 SER A 47 6.029 -0.788 15.918 1.00 0.00 H new ATOM 0 HG SER A 47 5.169 1.373 15.747 1.00 0.00 H new ATOM 736 N ILE A 48 6.368 -3.475 14.336 1.00 0.00 N ATOM 737 CA ILE A 48 6.086 -4.932 14.441 1.00 0.00 C ATOM 738 C ILE A 48 5.063 -5.175 15.551 1.00 0.00 C ATOM 739 O ILE A 48 5.392 -5.206 16.720 1.00 0.00 O ATOM 740 CB ILE A 48 7.383 -5.675 14.765 1.00 0.00 C ATOM 741 CG1 ILE A 48 8.402 -5.424 13.650 1.00 0.00 C ATOM 742 CG2 ILE A 48 7.103 -7.174 14.869 1.00 0.00 C ATOM 743 CD1 ILE A 48 9.792 -5.867 14.112 1.00 0.00 C ATOM 0 H ILE A 48 7.304 -3.191 14.627 1.00 0.00 H new ATOM 0 HA ILE A 48 5.684 -5.297 13.496 1.00 0.00 H new ATOM 0 HB ILE A 48 7.781 -5.315 15.714 1.00 0.00 H new ATOM 0 HG12 ILE A 48 8.115 -5.971 12.752 1.00 0.00 H new ATOM 0 HG13 ILE A 48 8.415 -4.366 13.388 1.00 0.00 H new ATOM 0 HG21 ILE A 48 8.028 -7.702 15.100 1.00 0.00 H new ATOM 0 HG22 ILE A 48 6.375 -7.354 15.660 1.00 0.00 H new ATOM 0 HG23 ILE A 48 6.705 -7.536 13.921 1.00 0.00 H new ATOM 0 HD11 ILE A 48 10.515 -5.687 13.316 1.00 0.00 H new ATOM 0 HD12 ILE A 48 10.079 -5.300 14.998 1.00 0.00 H new ATOM 0 HD13 ILE A 48 9.774 -6.930 14.352 1.00 0.00 H new ATOM 755 N CYS A 49 3.818 -5.350 15.189 1.00 0.00 N ATOM 756 CA CYS A 49 2.763 -5.594 16.214 1.00 0.00 C ATOM 757 C CYS A 49 2.705 -7.091 16.524 1.00 0.00 C ATOM 758 O CYS A 49 2.799 -7.921 15.641 1.00 0.00 O ATOM 759 CB CYS A 49 1.410 -5.121 15.672 1.00 0.00 C ATOM 760 SG CYS A 49 0.904 -6.177 14.291 1.00 0.00 S ATOM 0 H CYS A 49 3.487 -5.334 14.224 1.00 0.00 H new ATOM 0 HA CYS A 49 2.995 -5.044 17.126 1.00 0.00 H new ATOM 0 HB2 CYS A 49 0.659 -5.154 16.462 1.00 0.00 H new ATOM 0 HB3 CYS A 49 1.481 -4.084 15.343 1.00 0.00 H new ATOM 765 N SER A 50 2.563 -7.445 17.772 1.00 0.00 N ATOM 766 CA SER A 50 2.514 -8.890 18.135 1.00 0.00 C ATOM 767 C SER A 50 1.212 -9.513 17.628 1.00 0.00 C ATOM 768 O SER A 50 0.229 -8.834 17.404 1.00 0.00 O ATOM 769 CB SER A 50 2.593 -9.036 19.656 1.00 0.00 C ATOM 770 OG SER A 50 3.548 -8.115 20.167 1.00 0.00 O ATOM 0 H SER A 50 2.479 -6.797 18.555 1.00 0.00 H new ATOM 0 HA SER A 50 3.358 -9.404 17.674 1.00 0.00 H new ATOM 0 HB2 SER A 50 1.616 -8.850 20.102 1.00 0.00 H new ATOM 0 HB3 SER A 50 2.875 -10.055 19.921 1.00 0.00 H new ATOM 0 HG SER A 50 3.600 -8.205 21.142 1.00 0.00 H new ATOM 776 N LEU A 51 1.200 -10.805 17.451 1.00 0.00 N ATOM 777 CA LEU A 51 -0.035 -11.484 16.966 1.00 0.00 C ATOM 778 C LEU A 51 -1.217 -11.061 17.838 1.00 0.00 C ATOM 779 O LEU A 51 -2.338 -10.964 17.380 1.00 0.00 O ATOM 780 CB LEU A 51 0.145 -13.003 17.058 1.00 0.00 C ATOM 781 CG LEU A 51 1.462 -13.416 16.393 1.00 0.00 C ATOM 782 CD1 LEU A 51 1.654 -14.926 16.549 1.00 0.00 C ATOM 783 CD2 LEU A 51 1.424 -13.054 14.902 1.00 0.00 C ATOM 0 H LEU A 51 1.994 -11.422 17.622 1.00 0.00 H new ATOM 0 HA LEU A 51 -0.222 -11.203 15.930 1.00 0.00 H new ATOM 0 HB2 LEU A 51 0.142 -13.315 18.102 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -0.691 -13.507 16.572 1.00 0.00 H new ATOM 0 HG LEU A 51 2.290 -12.891 16.868 1.00 0.00 H new ATOM 0 HD11 LEU A 51 2.590 -15.224 16.077 1.00 0.00 H new ATOM 0 HD12 LEU A 51 1.684 -15.181 17.608 1.00 0.00 H new ATOM 0 HD13 LEU A 51 0.825 -15.449 16.073 1.00 0.00 H new ATOM 0 HD21 LEU A 51 2.362 -13.349 14.432 1.00 0.00 H new ATOM 0 HD22 LEU A 51 0.597 -13.577 14.422 1.00 0.00 H new ATOM 0 HD23 LEU A 51 1.286 -11.978 14.792 1.00 0.00 H new ATOM 795 N TYR A 52 -0.973 -10.811 19.094 1.00 0.00 N ATOM 796 CA TYR A 52 -2.079 -10.395 20.002 1.00 0.00 C ATOM 797 C TYR A 52 -2.858 -9.243 19.351 1.00 0.00 C ATOM 798 O TYR A 52 -4.062 -9.305 19.196 1.00 0.00 O ATOM 799 CB TYR A 52 -1.481 -9.947 21.351 1.00 0.00 C ATOM 800 CG TYR A 52 -2.445 -10.245 22.477 1.00 0.00 C ATOM 801 CD1 TYR A 52 -3.480 -9.353 22.759 1.00 0.00 C ATOM 802 CD2 TYR A 52 -2.300 -11.413 23.237 1.00 0.00 C ATOM 803 CE1 TYR A 52 -4.375 -9.622 23.801 1.00 0.00 C ATOM 804 CE2 TYR A 52 -3.194 -11.685 24.280 1.00 0.00 C ATOM 805 CZ TYR A 52 -4.232 -10.789 24.562 1.00 0.00 C ATOM 806 OH TYR A 52 -5.114 -11.055 25.590 1.00 0.00 O ATOM 0 H TYR A 52 -0.054 -10.877 19.532 1.00 0.00 H new ATOM 0 HA TYR A 52 -2.760 -11.228 20.175 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -0.536 -10.461 21.526 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -1.262 -8.879 21.323 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -3.591 -8.453 22.172 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -1.499 -12.104 23.019 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -5.175 -8.930 24.018 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -3.083 -12.585 24.866 1.00 0.00 H new ATOM 0 HH TYR A 52 -4.874 -11.905 26.015 1.00 0.00 H new ATOM 816 N GLN A 53 -2.177 -8.199 18.961 1.00 0.00 N ATOM 817 CA GLN A 53 -2.875 -7.051 18.312 1.00 0.00 C ATOM 818 C GLN A 53 -3.593 -7.549 17.061 1.00 0.00 C ATOM 819 O GLN A 53 -4.763 -7.286 16.862 1.00 0.00 O ATOM 820 CB GLN A 53 -1.851 -5.983 17.932 1.00 0.00 C ATOM 821 CG GLN A 53 -1.063 -5.571 19.179 1.00 0.00 C ATOM 822 CD GLN A 53 -0.109 -4.428 18.830 1.00 0.00 C ATOM 823 OE1 GLN A 53 0.957 -4.315 19.402 1.00 0.00 O ATOM 824 NE2 GLN A 53 -0.448 -3.568 17.909 1.00 0.00 N ATOM 0 H GLN A 53 -1.168 -8.091 19.064 1.00 0.00 H new ATOM 0 HA GLN A 53 -3.601 -6.620 19.001 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -1.173 -6.368 17.170 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -2.354 -5.117 17.503 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -1.748 -5.258 19.967 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -0.501 -6.422 19.564 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -1.343 -3.662 17.428 1.00 0.00 H new ATOM 0 HE22 GLN A 53 0.182 -2.802 17.670 1.00 0.00 H new ATOM 833 N LEU A 54 -2.915 -8.281 16.221 1.00 0.00 N ATOM 834 CA LEU A 54 -3.584 -8.803 15.003 1.00 0.00 C ATOM 835 C LEU A 54 -4.790 -9.616 15.441 1.00 0.00 C ATOM 836 O LEU A 54 -5.820 -9.641 14.797 1.00 0.00 O ATOM 837 CB LEU A 54 -2.622 -9.681 14.223 1.00 0.00 C ATOM 838 CG LEU A 54 -1.441 -8.832 13.754 1.00 0.00 C ATOM 839 CD1 LEU A 54 -0.403 -9.738 13.081 1.00 0.00 C ATOM 840 CD2 LEU A 54 -1.919 -7.756 12.759 1.00 0.00 C ATOM 0 H LEU A 54 -1.933 -8.537 16.326 1.00 0.00 H new ATOM 0 HA LEU A 54 -3.898 -7.980 14.360 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -2.271 -10.502 14.848 1.00 0.00 H new ATOM 0 HB3 LEU A 54 -3.129 -10.126 13.367 1.00 0.00 H new ATOM 0 HG LEU A 54 -0.992 -8.336 14.614 1.00 0.00 H new ATOM 0 HD11 LEU A 54 0.441 -9.136 12.745 1.00 0.00 H new ATOM 0 HD12 LEU A 54 -0.055 -10.485 13.794 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -0.857 -10.237 12.225 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -1.068 -7.158 12.433 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -2.377 -8.237 11.895 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -2.651 -7.111 13.245 1.00 0.00 H new ATOM 852 N GLU A 55 -4.659 -10.269 16.555 1.00 0.00 N ATOM 853 CA GLU A 55 -5.780 -11.085 17.091 1.00 0.00 C ATOM 854 C GLU A 55 -6.871 -10.144 17.613 1.00 0.00 C ATOM 855 O GLU A 55 -7.955 -10.561 17.969 1.00 0.00 O ATOM 856 CB GLU A 55 -5.255 -11.971 18.232 1.00 0.00 C ATOM 857 CG GLU A 55 -6.139 -13.215 18.414 1.00 0.00 C ATOM 858 CD GLU A 55 -7.433 -12.831 19.134 1.00 0.00 C ATOM 859 OE1 GLU A 55 -7.342 -12.227 20.190 1.00 0.00 O ATOM 860 OE2 GLU A 55 -8.492 -13.146 18.618 1.00 0.00 O ATOM 0 H GLU A 55 -3.814 -10.274 17.126 1.00 0.00 H new ATOM 0 HA GLU A 55 -6.196 -11.720 16.309 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -4.231 -12.276 18.018 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -5.230 -11.399 19.160 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -6.369 -13.654 17.443 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -5.604 -13.972 18.988 1.00 0.00 H new ATOM 867 N ASN A 56 -6.575 -8.878 17.682 1.00 0.00 N ATOM 868 CA ASN A 56 -7.571 -7.899 18.208 1.00 0.00 C ATOM 869 C ASN A 56 -8.618 -7.551 17.143 1.00 0.00 C ATOM 870 O ASN A 56 -9.703 -7.103 17.459 1.00 0.00 O ATOM 871 CB ASN A 56 -6.830 -6.626 18.625 1.00 0.00 C ATOM 872 CG ASN A 56 -7.706 -5.791 19.558 1.00 0.00 C ATOM 873 OD1 ASN A 56 -8.907 -5.723 19.387 1.00 0.00 O ATOM 874 ND2 ASN A 56 -7.148 -5.147 20.546 1.00 0.00 N ATOM 0 H ASN A 56 -5.683 -8.475 17.396 1.00 0.00 H new ATOM 0 HA ASN A 56 -8.087 -8.342 19.060 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -5.897 -6.886 19.125 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -6.567 -6.043 17.742 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -7.720 -4.585 21.176 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -6.140 -5.205 20.688 1.00 0.00 H new ATOM 881 N TYR A 57 -8.301 -7.729 15.888 1.00 0.00 N ATOM 882 CA TYR A 57 -9.270 -7.382 14.802 1.00 0.00 C ATOM 883 C TYR A 57 -9.955 -8.648 14.281 1.00 0.00 C ATOM 884 O TYR A 57 -10.869 -8.587 13.482 1.00 0.00 O ATOM 885 CB TYR A 57 -8.494 -6.704 13.675 1.00 0.00 C ATOM 886 CG TYR A 57 -7.466 -5.778 14.283 1.00 0.00 C ATOM 887 CD1 TYR A 57 -7.820 -4.491 14.707 1.00 0.00 C ATOM 888 CD2 TYR A 57 -6.153 -6.218 14.423 1.00 0.00 C ATOM 889 CE1 TYR A 57 -6.855 -3.649 15.269 1.00 0.00 C ATOM 890 CE2 TYR A 57 -5.183 -5.380 14.984 1.00 0.00 C ATOM 891 CZ TYR A 57 -5.534 -4.093 15.408 1.00 0.00 C ATOM 892 OH TYR A 57 -4.580 -3.263 15.961 1.00 0.00 O ATOM 0 H TYR A 57 -7.408 -8.102 15.565 1.00 0.00 H new ATOM 0 HA TYR A 57 -10.040 -6.713 15.185 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -8.006 -7.451 13.049 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -9.173 -6.144 13.032 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -8.839 -4.149 14.600 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -5.882 -7.211 14.097 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -7.128 -2.657 15.596 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -4.165 -5.726 15.090 1.00 0.00 H new ATOM 0 HH TYR A 57 -5.005 -2.659 16.605 1.00 0.00 H new ATOM 902 N CYS A 58 -9.521 -9.791 14.725 1.00 0.00 N ATOM 903 CA CYS A 58 -10.143 -11.056 14.259 1.00 0.00 C ATOM 904 C CYS A 58 -11.615 -11.079 14.659 1.00 0.00 C ATOM 905 O CYS A 58 -11.969 -11.439 15.765 1.00 0.00 O ATOM 906 CB CYS A 58 -9.407 -12.238 14.884 1.00 0.00 C ATOM 907 SG CYS A 58 -7.704 -12.263 14.271 1.00 0.00 S ATOM 0 H CYS A 58 -8.759 -9.903 15.394 1.00 0.00 H new ATOM 0 HA CYS A 58 -10.073 -11.125 13.173 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -9.415 -12.154 15.971 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -9.911 -13.171 14.633 1.00 0.00 H new ATOM 912 N GLY A 59 -12.477 -10.692 13.761 1.00 0.00 N ATOM 913 CA GLY A 59 -13.933 -10.684 14.076 1.00 0.00 C ATOM 914 C GLY A 59 -14.270 -9.438 14.896 1.00 0.00 C ATOM 915 O GLY A 59 -14.152 -8.349 14.359 1.00 0.00 O ATOM 916 OXT GLY A 59 -14.639 -9.594 16.049 1.00 0.00 O ATOM 0 H GLY A 59 -12.236 -10.380 12.820 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -14.515 -10.695 13.155 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -14.201 -11.582 14.633 1.00 0.00 H new