USER MOD reduce.3.24.130724 H: found=0, std=0, add=273, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 277 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 5 GLN : amide:sc= 0.0243 X(o=0.052,f=-0.12) USER MOD Set 1.2: A 19 TYR OH : rot 30:sc= 0.0273 USER MOD Single : A 8 THR OG1 : rot -170:sc= -0.0402 USER MOD Single : A 9 SER OG : rot 68:sc= 0.157 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0.197 K(o=0.2,f=-5.7!) USER MOD Single : A 18 ASN : amide:sc= 0 K(o=0,f=-0.68) USER MOD Single : B 3 ASN : amide:sc= 0.0597 K(o=0.06,f=-3.2!) USER MOD Single : B 4 GLN : amide:sc= -0.0202 X(o=-0.02,f=0) USER MOD Single : B 5 HIS : no HD1:sc= -0.259 X(o=-0.26,f=-0.24) USER MOD Single : B 9 SER OG : rot 180:sc= 0.0416 USER MOD Single : B 10 HIS : no HD1:sc= -0.42 X(o=-0.42,f=-0.17) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 19 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 9 N ILE A 2 1.665 -0.044 -2.482 1.00 25.00 N ATOM 10 CA ILE A 2 0.802 -0.604 -3.532 1.00 25.00 C ATOM 11 C ILE A 2 0.970 -2.111 -3.747 1.00 25.00 C ATOM 12 O ILE A 2 0.007 -2.809 -4.046 1.00 25.00 O ATOM 13 CB ILE A 2 1.026 0.131 -4.893 1.00 25.00 C ATOM 14 CG1 ILE A 2 -0.010 -0.355 -5.920 1.00 25.00 C ATOM 15 CG2 ILE A 2 2.497 -0.056 -5.415 1.00 25.00 C ATOM 16 CD1 ILE A 2 -0.043 0.430 -7.181 1.00 25.00 C ATOM 0 HA ILE A 2 -0.214 -0.443 -3.173 1.00 25.00 H new ATOM 0 HB ILE A 2 0.886 1.201 -4.740 1.00 25.00 H new ATOM 0 HG12 ILE A 2 0.198 -1.397 -6.161 1.00 25.00 H new ATOM 0 HG13 ILE A 2 -0.999 -0.325 -5.462 1.00 25.00 H new ATOM 0 HG21 ILE A 2 2.616 0.468 -6.363 1.00 25.00 H new ATOM 0 HG22 ILE A 2 3.197 0.351 -4.685 1.00 25.00 H new ATOM 0 HG23 ILE A 2 2.700 -1.117 -5.560 1.00 25.00 H new ATOM 0 HD11 ILE A 2 -0.802 0.018 -7.846 1.00 25.00 H new ATOM 0 HD12 ILE A 2 -0.283 1.469 -6.956 1.00 25.00 H new ATOM 0 HD13 ILE A 2 0.932 0.380 -7.666 1.00 25.00 H new ATOM 28 N VAL A 3 2.175 -2.621 -3.578 1.00 25.00 N ATOM 29 CA VAL A 3 2.426 -4.041 -3.792 1.00 25.00 C ATOM 30 C VAL A 3 1.656 -4.832 -2.734 1.00 25.00 C ATOM 31 O VAL A 3 0.963 -5.795 -3.033 1.00 25.00 O ATOM 32 CB VAL A 3 3.950 -4.337 -3.726 1.00 25.00 C ATOM 33 CG1 VAL A 3 4.242 -5.837 -3.869 1.00 25.00 C ATOM 34 CG2 VAL A 3 4.682 -3.549 -4.830 1.00 25.00 C ATOM 0 H VAL A 3 2.993 -2.081 -3.295 1.00 25.00 H new ATOM 0 HA VAL A 3 2.083 -4.340 -4.782 1.00 25.00 H new ATOM 0 HB VAL A 3 4.312 -4.021 -2.748 1.00 25.00 H new ATOM 0 HG11 VAL A 3 5.318 -6.005 -3.818 1.00 25.00 H new ATOM 0 HG12 VAL A 3 3.751 -6.382 -3.062 1.00 25.00 H new ATOM 0 HG13 VAL A 3 3.865 -6.191 -4.828 1.00 25.00 H new ATOM 0 HG21 VAL A 3 5.750 -3.760 -4.780 1.00 25.00 H new ATOM 0 HG22 VAL A 3 4.299 -3.848 -5.806 1.00 25.00 H new ATOM 0 HG23 VAL A 3 4.516 -2.481 -4.686 1.00 25.00 H new ATOM 44 N GLU A 4 1.730 -4.372 -1.494 1.00 25.00 N ATOM 45 CA GLU A 4 1.039 -5.038 -0.384 1.00 25.00 C ATOM 46 C GLU A 4 -0.468 -4.793 -0.409 1.00 25.00 C ATOM 47 O GLU A 4 -1.216 -5.484 0.241 1.00 25.00 O ATOM 48 CB GLU A 4 1.632 -4.563 0.944 1.00 25.00 C ATOM 49 CG GLU A 4 3.085 -5.005 1.147 1.00 25.00 C ATOM 50 CD GLU A 4 3.752 -4.279 2.272 1.00 25.00 C ATOM 51 OE1 GLU A 4 4.524 -3.373 2.104 1.00 25.00 O ATOM 52 OE2 GLU A 4 3.407 -4.714 3.443 1.00 25.00 O ATOM 0 H GLU A 4 2.259 -3.542 -1.225 1.00 25.00 H new ATOM 0 HA GLU A 4 1.188 -6.112 -0.495 1.00 25.00 H new ATOM 0 HB2 GLU A 4 1.580 -3.475 0.990 1.00 25.00 H new ATOM 0 HB3 GLU A 4 1.024 -4.946 1.764 1.00 25.00 H new ATOM 0 HG2 GLU A 4 3.111 -6.077 1.344 1.00 25.00 H new ATOM 0 HG3 GLU A 4 3.645 -4.836 0.227 1.00 25.00 H new ATOM 60 N GLN A 5 -0.890 -3.803 -1.182 1.00 25.00 N ATOM 61 CA GLN A 5 -2.311 -3.483 -1.310 1.00 25.00 C ATOM 62 C GLN A 5 -2.975 -4.249 -2.462 1.00 25.00 C ATOM 63 O GLN A 5 -4.122 -4.657 -2.364 1.00 25.00 O ATOM 64 CB GLN A 5 -2.464 -1.981 -1.563 1.00 25.00 C ATOM 65 CG GLN A 5 -3.868 -1.440 -1.319 1.00 25.00 C ATOM 66 CD GLN A 5 -4.117 -1.086 0.142 1.00 25.00 C ATOM 67 OE1 GLN A 5 -4.319 -1.950 0.979 1.00 25.00 O ATOM 68 NE2 GLN A 5 -4.112 0.186 0.437 1.00 25.00 N ATOM 0 H GLN A 5 -0.272 -3.206 -1.731 1.00 25.00 H new ATOM 0 HA GLN A 5 -2.803 -3.778 -0.383 1.00 25.00 H new ATOM 0 HB2 GLN A 5 -1.765 -1.444 -0.922 1.00 25.00 H new ATOM 0 HB3 GLN A 5 -2.180 -1.768 -2.594 1.00 25.00 H new ATOM 0 HG2 GLN A 5 -4.023 -0.554 -1.935 1.00 25.00 H new ATOM 0 HG3 GLN A 5 -4.599 -2.182 -1.638 1.00 25.00 H new ATOM 0 HE21 GLN A 5 -3.939 0.878 -0.292 1.00 25.00 H new ATOM 0 HE22 GLN A 5 -4.281 0.488 1.397 1.00 25.00 H new ATOM 77 N CYS A 6 -2.269 -4.382 -3.570 1.00 25.00 N ATOM 78 CA CYS A 6 -2.826 -4.982 -4.787 1.00 25.00 C ATOM 79 C CYS A 6 -2.268 -6.354 -5.119 1.00 25.00 C ATOM 80 O CYS A 6 -3.002 -7.229 -5.563 1.00 25.00 O ATOM 81 CB CYS A 6 -2.529 -4.074 -5.971 1.00 25.00 C ATOM 82 SG CYS A 6 -3.347 -2.457 -5.844 1.00 25.00 S ATOM 0 H CYS A 6 -1.298 -4.082 -3.660 1.00 25.00 H new ATOM 0 HA CYS A 6 -3.893 -5.098 -4.598 1.00 25.00 H new ATOM 0 HB2 CYS A 6 -1.452 -3.926 -6.047 1.00 25.00 H new ATOM 0 HB3 CYS A 6 -2.849 -4.566 -6.889 1.00 25.00 H new ATOM 87 N CYS A 7 -0.973 -6.552 -4.945 1.00 25.00 N ATOM 88 CA CYS A 7 -0.379 -7.858 -5.265 1.00 25.00 C ATOM 89 C CYS A 7 -0.687 -8.853 -4.147 1.00 25.00 C ATOM 90 O CYS A 7 -0.611 -10.062 -4.353 1.00 25.00 O ATOM 91 CB CYS A 7 1.136 -7.726 -5.493 1.00 25.00 C ATOM 92 SG CYS A 7 1.904 -9.154 -6.344 1.00 25.00 S ATOM 0 H CYS A 7 -0.319 -5.852 -4.594 1.00 25.00 H new ATOM 0 HA CYS A 7 -0.817 -8.231 -6.190 1.00 25.00 H new ATOM 0 HB2 CYS A 7 1.325 -6.826 -6.078 1.00 25.00 H new ATOM 0 HB3 CYS A 7 1.625 -7.588 -4.529 1.00 25.00 H new ATOM 97 N THR A 8 -1.082 -8.337 -2.991 1.00 25.00 N ATOM 98 CA THR A 8 -1.440 -9.177 -1.847 1.00 25.00 C ATOM 99 C THR A 8 -2.949 -9.195 -1.607 1.00 25.00 C ATOM 100 O THR A 8 -3.571 -10.252 -1.611 1.00 25.00 O ATOM 101 CB THR A 8 -0.719 -8.684 -0.584 1.00 25.00 C ATOM 102 OG1 THR A 8 0.671 -8.531 -0.869 1.00 25.00 O ATOM 103 CG2 THR A 8 -0.867 -9.678 0.557 1.00 25.00 C ATOM 0 H THR A 8 -1.164 -7.335 -2.816 1.00 25.00 H new ATOM 0 HA THR A 8 -1.125 -10.195 -2.075 1.00 25.00 H new ATOM 0 HB THR A 8 -1.164 -7.735 -0.287 1.00 25.00 H new ATOM 0 HG1 THR A 8 1.160 -8.371 -0.035 1.00 25.00 H new ATOM 0 HG21 THR A 8 -0.346 -9.302 1.437 1.00 25.00 H new ATOM 0 HG22 THR A 8 -1.924 -9.810 0.789 1.00 25.00 H new ATOM 0 HG23 THR A 8 -0.437 -10.636 0.263 1.00 25.00 H new ATOM 111 N SER A 9 -3.554 -8.030 -1.428 1.00 25.00 N ATOM 112 CA SER A 9 -4.987 -7.918 -1.166 1.00 25.00 C ATOM 113 C SER A 9 -5.752 -7.446 -2.409 1.00 25.00 C ATOM 114 O SER A 9 -5.170 -7.319 -3.482 1.00 25.00 O ATOM 115 CB SER A 9 -5.191 -6.946 -0.010 1.00 25.00 C ATOM 116 OG SER A 9 -4.010 -6.190 0.185 1.00 25.00 O ATOM 0 H SER A 9 -3.068 -7.134 -1.460 1.00 25.00 H new ATOM 0 HA SER A 9 -5.381 -8.900 -0.905 1.00 25.00 H new ATOM 0 HB2 SER A 9 -6.029 -6.283 -0.222 1.00 25.00 H new ATOM 0 HB3 SER A 9 -5.440 -7.493 0.899 1.00 25.00 H new ATOM 0 HG SER A 9 -3.878 -5.588 -0.577 1.00 25.00 H new ATOM 122 N ILE A 10 -7.057 -7.229 -2.257 1.00 25.00 N ATOM 123 CA ILE A 10 -7.867 -6.686 -3.341 1.00 25.00 C ATOM 124 C ILE A 10 -7.754 -5.172 -3.245 1.00 25.00 C ATOM 125 O ILE A 10 -7.941 -4.608 -2.164 1.00 25.00 O ATOM 126 CB ILE A 10 -9.374 -7.093 -3.196 1.00 25.00 C ATOM 127 CG1 ILE A 10 -9.537 -8.627 -3.269 1.00 25.00 C ATOM 128 CG2 ILE A 10 -10.258 -6.412 -4.279 1.00 25.00 C ATOM 129 CD1 ILE A 10 -9.239 -9.235 -4.645 1.00 25.00 C ATOM 0 H ILE A 10 -7.572 -7.420 -1.398 1.00 25.00 H new ATOM 0 HA ILE A 10 -7.514 -7.072 -4.297 1.00 25.00 H new ATOM 0 HB ILE A 10 -9.710 -6.747 -2.218 1.00 25.00 H new ATOM 0 HG12 ILE A 10 -8.876 -9.085 -2.533 1.00 25.00 H new ATOM 0 HG13 ILE A 10 -10.557 -8.885 -2.985 1.00 25.00 H new ATOM 0 HG21 ILE A 10 -11.296 -6.718 -4.147 1.00 25.00 H new ATOM 0 HG22 ILE A 10 -10.184 -5.329 -4.181 1.00 25.00 H new ATOM 0 HG23 ILE A 10 -9.915 -6.711 -5.269 1.00 25.00 H new ATOM 0 HD11 ILE A 10 -9.379 -10.315 -4.603 1.00 25.00 H new ATOM 0 HD12 ILE A 10 -9.917 -8.810 -5.385 1.00 25.00 H new ATOM 0 HD13 ILE A 10 -8.209 -9.013 -4.926 1.00 25.00 H new ATOM 141 N CYS A 11 -7.515 -4.518 -4.366 1.00 25.00 N ATOM 142 CA CYS A 11 -7.480 -3.066 -4.401 1.00 25.00 C ATOM 143 C CYS A 11 -8.308 -2.598 -5.585 1.00 25.00 C ATOM 144 O CYS A 11 -8.606 -3.383 -6.498 1.00 25.00 O ATOM 145 CB CYS A 11 -6.039 -2.575 -4.512 1.00 25.00 C ATOM 146 SG CYS A 11 -5.298 -2.904 -6.144 1.00 25.00 S ATOM 0 H CYS A 11 -7.342 -4.968 -5.265 1.00 25.00 H new ATOM 0 HA CYS A 11 -7.896 -2.655 -3.481 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -6.010 -1.503 -4.315 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -5.437 -3.057 -3.742 1.00 25.00 H new ATOM 151 N SER A 12 -8.719 -1.341 -5.556 1.00 25.00 N ATOM 152 CA SER A 12 -9.590 -0.780 -6.589 1.00 25.00 C ATOM 153 C SER A 12 -8.966 0.485 -7.161 1.00 25.00 C ATOM 154 O SER A 12 -7.960 0.982 -6.655 1.00 25.00 O ATOM 155 CB SER A 12 -10.940 -0.421 -5.984 1.00 25.00 C ATOM 156 OG SER A 12 -11.383 -1.450 -5.115 1.00 25.00 O ATOM 0 H SER A 12 -8.463 -0.680 -4.823 1.00 25.00 H new ATOM 0 HA SER A 12 -9.718 -1.521 -7.378 1.00 25.00 H new ATOM 0 HB2 SER A 12 -10.862 0.518 -5.436 1.00 25.00 H new ATOM 0 HB3 SER A 12 -11.671 -0.267 -6.777 1.00 25.00 H new ATOM 0 HG SER A 12 -12.251 -1.204 -4.733 1.00 25.00 H new ATOM 162 N LEU A 13 -9.616 1.033 -8.173 1.00 25.00 N ATOM 163 CA LEU A 13 -9.184 2.290 -8.811 1.00 25.00 C ATOM 164 C LEU A 13 -9.051 3.426 -7.792 1.00 25.00 C ATOM 165 O LEU A 13 -8.158 4.256 -7.893 1.00 25.00 O ATOM 166 CB LEU A 13 -10.163 2.711 -9.934 1.00 25.00 C ATOM 167 CG LEU A 13 -11.666 2.890 -9.591 1.00 25.00 C ATOM 168 CD1 LEU A 13 -12.266 3.955 -10.509 1.00 25.00 C ATOM 169 CD2 LEU A 13 -12.461 1.582 -9.759 1.00 25.00 C ATOM 0 H LEU A 13 -10.458 0.629 -8.584 1.00 25.00 H new ATOM 0 HA LEU A 13 -8.203 2.102 -9.247 1.00 25.00 H new ATOM 0 HB2 LEU A 13 -9.805 3.654 -10.347 1.00 25.00 H new ATOM 0 HB3 LEU A 13 -10.093 1.968 -10.728 1.00 25.00 H new ATOM 0 HG LEU A 13 -11.733 3.191 -8.546 1.00 25.00 H new ATOM 0 HD11 LEU A 13 -13.322 4.086 -10.273 1.00 25.00 H new ATOM 0 HD12 LEU A 13 -11.742 4.899 -10.362 1.00 25.00 H new ATOM 0 HD13 LEU A 13 -12.162 3.640 -11.547 1.00 25.00 H new ATOM 0 HD21 LEU A 13 -13.507 1.757 -9.508 1.00 25.00 H new ATOM 0 HD22 LEU A 13 -12.388 1.242 -10.792 1.00 25.00 H new ATOM 0 HD23 LEU A 13 -12.051 0.820 -9.096 1.00 25.00 H new ATOM 181 N TYR A 14 -9.891 3.402 -6.771 1.00 25.00 N ATOM 182 CA TYR A 14 -9.854 4.385 -5.689 1.00 25.00 C ATOM 183 C TYR A 14 -8.502 4.370 -4.967 1.00 25.00 C ATOM 184 O TYR A 14 -7.874 5.406 -4.773 1.00 25.00 O ATOM 185 CB TYR A 14 -10.982 4.089 -4.697 1.00 25.00 C ATOM 186 CG TYR A 14 -11.198 5.184 -3.685 1.00 25.00 C ATOM 187 CD1 TYR A 14 -12.043 6.264 -3.972 1.00 25.00 C ATOM 188 CD2 TYR A 14 -10.552 5.149 -2.433 1.00 25.00 C ATOM 189 CE1 TYR A 14 -12.257 7.297 -3.020 1.00 25.00 C ATOM 190 CE2 TYR A 14 -10.764 6.177 -1.478 1.00 25.00 C ATOM 191 CZ TYR A 14 -11.625 7.241 -1.776 1.00 25.00 C ATOM 192 OH TYR A 14 -11.841 8.234 -0.860 1.00 25.00 O ATOM 0 H TYR A 14 -10.623 2.699 -6.664 1.00 25.00 H new ATOM 0 HA TYR A 14 -9.990 5.377 -6.119 1.00 25.00 H new ATOM 0 HB2 TYR A 14 -11.908 3.929 -5.250 1.00 25.00 H new ATOM 0 HB3 TYR A 14 -10.759 3.160 -4.173 1.00 25.00 H new ATOM 0 HD1 TYR A 14 -12.539 6.312 -4.930 1.00 25.00 H new ATOM 0 HD2 TYR A 14 -9.888 4.330 -2.198 1.00 25.00 H new ATOM 0 HE1 TYR A 14 -12.908 8.125 -3.258 1.00 25.00 H new ATOM 0 HE2 TYR A 14 -10.262 6.139 -0.522 1.00 25.00 H new ATOM 0 HH TYR A 14 -11.329 8.045 -0.046 1.00 25.00 H new ATOM 202 N GLN A 15 -8.039 3.186 -4.596 1.00 25.00 N ATOM 203 CA GLN A 15 -6.743 3.080 -3.935 1.00 25.00 C ATOM 204 C GLN A 15 -5.645 3.442 -4.915 1.00 25.00 C ATOM 205 O GLN A 15 -4.703 4.122 -4.562 1.00 25.00 O ATOM 206 CB GLN A 15 -6.498 1.654 -3.402 1.00 25.00 C ATOM 207 CG GLN A 15 -7.307 1.296 -2.133 1.00 25.00 C ATOM 208 CD GLN A 15 -8.789 1.152 -2.404 1.00 25.00 C ATOM 209 OE1 GLN A 15 -9.187 0.605 -3.424 1.00 25.00 O ATOM 210 NE2 GLN A 15 -9.605 1.638 -1.506 1.00 25.00 N ATOM 0 H GLN A 15 -8.527 2.301 -4.736 1.00 25.00 H new ATOM 0 HA GLN A 15 -6.737 3.768 -3.089 1.00 25.00 H new ATOM 0 HB2 GLN A 15 -6.743 0.939 -4.187 1.00 25.00 H new ATOM 0 HB3 GLN A 15 -5.436 1.538 -3.185 1.00 25.00 H new ATOM 0 HG2 GLN A 15 -6.926 0.364 -1.716 1.00 25.00 H new ATOM 0 HG3 GLN A 15 -7.153 2.069 -1.380 1.00 25.00 H new ATOM 0 HE21 GLN A 15 -9.233 2.087 -0.669 1.00 25.00 H new ATOM 0 HE22 GLN A 15 -10.613 1.568 -1.642 1.00 25.00 H new ATOM 219 N LEU A 16 -5.766 2.980 -6.148 1.00 25.00 N ATOM 220 CA LEU A 16 -4.734 3.235 -7.165 1.00 25.00 C ATOM 221 C LEU A 16 -4.492 4.714 -7.403 1.00 25.00 C ATOM 222 O LEU A 16 -3.349 5.128 -7.579 1.00 25.00 O ATOM 223 CB LEU A 16 -5.083 2.557 -8.480 1.00 25.00 C ATOM 224 CG LEU A 16 -4.348 1.223 -8.709 1.00 25.00 C ATOM 225 CD1 LEU A 16 -4.886 0.126 -7.819 1.00 25.00 C ATOM 226 CD2 LEU A 16 -4.505 0.791 -10.152 1.00 25.00 C ATOM 0 H LEU A 16 -6.559 2.429 -6.477 1.00 25.00 H new ATOM 0 HA LEU A 16 -3.811 2.810 -6.770 1.00 25.00 H new ATOM 0 HB2 LEU A 16 -6.158 2.378 -8.511 1.00 25.00 H new ATOM 0 HB3 LEU A 16 -4.849 3.235 -9.301 1.00 25.00 H new ATOM 0 HG LEU A 16 -3.298 1.385 -8.468 1.00 25.00 H new ATOM 0 HD11 LEU A 16 -4.341 -0.798 -8.011 1.00 25.00 H new ATOM 0 HD12 LEU A 16 -4.761 0.411 -6.774 1.00 25.00 H new ATOM 0 HD13 LEU A 16 -5.945 -0.026 -8.029 1.00 25.00 H new ATOM 0 HD21 LEU A 16 -3.983 -0.153 -10.308 1.00 25.00 H new ATOM 0 HD22 LEU A 16 -5.563 0.663 -10.380 1.00 25.00 H new ATOM 0 HD23 LEU A 16 -4.082 1.552 -10.808 1.00 25.00 H new ATOM 238 N GLU A 17 -5.534 5.530 -7.338 1.00 25.00 N ATOM 239 CA GLU A 17 -5.351 6.969 -7.480 1.00 25.00 C ATOM 240 C GLU A 17 -4.457 7.532 -6.380 1.00 25.00 C ATOM 241 O GLU A 17 -3.738 8.503 -6.611 1.00 25.00 O ATOM 242 CB GLU A 17 -6.695 7.699 -7.463 1.00 25.00 C ATOM 243 CG GLU A 17 -7.442 7.609 -8.790 1.00 25.00 C ATOM 244 CD GLU A 17 -8.607 8.563 -8.856 1.00 25.00 C ATOM 245 OE1 GLU A 17 -8.998 9.205 -7.934 1.00 25.00 O ATOM 246 OE2 GLU A 17 -9.127 8.650 -10.030 1.00 25.00 O ATOM 0 H GLU A 17 -6.498 5.230 -7.191 1.00 25.00 H new ATOM 0 HA GLU A 17 -4.866 7.132 -8.442 1.00 25.00 H new ATOM 0 HB2 GLU A 17 -7.319 7.281 -6.673 1.00 25.00 H new ATOM 0 HB3 GLU A 17 -6.529 8.748 -7.217 1.00 25.00 H new ATOM 0 HG2 GLU A 17 -6.753 7.823 -9.607 1.00 25.00 H new ATOM 0 HG3 GLU A 17 -7.801 6.590 -8.934 1.00 25.00 H new ATOM 254 N ASN A 18 -4.452 6.933 -5.195 1.00 25.00 N ATOM 255 CA ASN A 18 -3.618 7.449 -4.104 1.00 25.00 C ATOM 256 C ASN A 18 -2.148 7.186 -4.388 1.00 25.00 C ATOM 257 O ASN A 18 -1.284 7.806 -3.795 1.00 25.00 O ATOM 258 CB ASN A 18 -3.994 6.801 -2.760 1.00 25.00 C ATOM 259 CG ASN A 18 -5.392 7.161 -2.314 1.00 25.00 C ATOM 260 OD1 ASN A 18 -5.883 8.239 -2.576 1.00 25.00 O ATOM 261 ND2 ASN A 18 -6.039 6.244 -1.638 1.00 25.00 N ATOM 0 H ASN A 18 -5.002 6.106 -4.962 1.00 25.00 H new ATOM 0 HA ASN A 18 -3.793 8.523 -4.039 1.00 25.00 H new ATOM 0 HB2 ASN A 18 -3.912 5.718 -2.847 1.00 25.00 H new ATOM 0 HB3 ASN A 18 -3.281 7.114 -1.997 1.00 25.00 H new ATOM 0 HD21 ASN A 18 -6.989 6.425 -1.313 1.00 25.00 H new ATOM 0 HD22 ASN A 18 -5.593 5.349 -1.437 1.00 25.00 H new ATOM 268 N TYR A 19 -1.870 6.276 -5.316 1.00 25.00 N ATOM 269 CA TYR A 19 -0.495 5.947 -5.695 1.00 25.00 C ATOM 270 C TYR A 19 -0.095 6.752 -6.926 1.00 25.00 C ATOM 271 O TYR A 19 1.026 6.661 -7.406 1.00 25.00 O ATOM 272 CB TYR A 19 -0.375 4.454 -5.983 1.00 25.00 C ATOM 273 CG TYR A 19 -0.791 3.600 -4.810 1.00 25.00 C ATOM 274 CD1 TYR A 19 -0.198 3.770 -3.538 1.00 25.00 C ATOM 275 CD2 TYR A 19 -1.793 2.625 -4.955 1.00 25.00 C ATOM 276 CE1 TYR A 19 -0.623 2.989 -2.442 1.00 25.00 C ATOM 277 CE2 TYR A 19 -2.226 1.842 -3.850 1.00 25.00 C ATOM 278 CZ TYR A 19 -1.635 2.042 -2.605 1.00 25.00 C ATOM 279 OH TYR A 19 -2.023 1.310 -1.517 1.00 25.00 O ATOM 0 H TYR A 19 -2.581 5.749 -5.823 1.00 25.00 H new ATOM 0 HA TYR A 19 0.173 6.199 -4.872 1.00 25.00 H new ATOM 0 HB2 TYR A 19 -0.992 4.204 -6.846 1.00 25.00 H new ATOM 0 HB3 TYR A 19 0.656 4.221 -6.249 1.00 25.00 H new ATOM 0 HD1 TYR A 19 0.585 4.502 -3.404 1.00 25.00 H new ATOM 0 HD2 TYR A 19 -2.243 2.468 -5.924 1.00 25.00 H new ATOM 0 HE1 TYR A 19 -0.164 3.125 -1.474 1.00 25.00 H new ATOM 0 HE2 TYR A 19 -3.003 1.102 -3.975 1.00 25.00 H new ATOM 0 HH TYR A 19 -1.894 1.840 -0.703 1.00 25.00 H new ATOM 337 N VAL B 2 -11.963 -3.157 -12.977 1.00 25.00 N ATOM 338 CA VAL B 2 -12.551 -4.012 -11.948 1.00 25.00 C ATOM 339 C VAL B 2 -11.499 -4.225 -10.856 1.00 25.00 C ATOM 340 O VAL B 2 -10.295 -4.282 -11.129 1.00 25.00 O ATOM 341 CB VAL B 2 -13.059 -5.369 -12.550 1.00 25.00 C ATOM 342 CG1 VAL B 2 -11.911 -6.220 -13.084 1.00 25.00 C ATOM 343 CG2 VAL B 2 -13.854 -6.160 -11.510 1.00 25.00 C ATOM 0 HA VAL B 2 -13.430 -3.531 -11.518 1.00 25.00 H new ATOM 0 HB VAL B 2 -13.712 -5.122 -13.387 1.00 25.00 H new ATOM 0 HG11 VAL B 2 -12.307 -7.150 -13.492 1.00 25.00 H new ATOM 0 HG12 VAL B 2 -11.388 -5.674 -13.869 1.00 25.00 H new ATOM 0 HG13 VAL B 2 -11.217 -6.445 -12.274 1.00 25.00 H new ATOM 0 HG21 VAL B 2 -14.196 -7.097 -11.949 1.00 25.00 H new ATOM 0 HG22 VAL B 2 -13.218 -6.373 -10.651 1.00 25.00 H new ATOM 0 HG23 VAL B 2 -14.715 -5.574 -11.188 1.00 25.00 H new ATOM 353 N ASN B 3 -11.957 -4.285 -9.617 1.00 25.00 N ATOM 354 CA ASN B 3 -11.102 -4.454 -8.444 1.00 25.00 C ATOM 355 C ASN B 3 -10.716 -5.929 -8.336 1.00 25.00 C ATOM 356 O ASN B 3 -11.565 -6.812 -8.372 1.00 25.00 O ATOM 357 CB ASN B 3 -11.819 -3.981 -7.171 1.00 25.00 C ATOM 358 CG ASN B 3 -13.131 -4.674 -6.953 1.00 25.00 C ATOM 359 OD1 ASN B 3 -14.047 -4.541 -7.746 1.00 25.00 O ATOM 360 ND2 ASN B 3 -13.230 -5.404 -5.885 1.00 25.00 N ATOM 0 H ASN B 3 -12.949 -4.217 -9.389 1.00 25.00 H new ATOM 0 HA ASN B 3 -10.204 -3.846 -8.553 1.00 25.00 H new ATOM 0 HB2 ASN B 3 -11.174 -4.155 -6.310 1.00 25.00 H new ATOM 0 HB3 ASN B 3 -11.987 -2.906 -7.232 1.00 25.00 H new ATOM 0 HD21 ASN B 3 -14.101 -5.895 -5.682 1.00 25.00 H new ATOM 0 HD22 ASN B 3 -12.437 -5.487 -5.249 1.00 25.00 H new ATOM 367 N GLN B 4 -9.414 -6.184 -8.270 1.00 25.00 N ATOM 368 CA GLN B 4 -8.884 -7.541 -8.289 1.00 25.00 C ATOM 369 C GLN B 4 -7.447 -7.474 -7.778 1.00 25.00 C ATOM 370 O GLN B 4 -6.926 -6.380 -7.545 1.00 25.00 O ATOM 371 CB GLN B 4 -8.900 -8.090 -9.730 1.00 25.00 C ATOM 372 CG GLN B 4 -8.061 -7.277 -10.709 1.00 25.00 C ATOM 373 CD GLN B 4 -8.183 -7.760 -12.127 1.00 25.00 C ATOM 374 OE1 GLN B 4 -7.927 -8.910 -12.433 1.00 25.00 O ATOM 375 NE2 GLN B 4 -8.580 -6.875 -12.999 1.00 25.00 N ATOM 0 H GLN B 4 -8.700 -5.459 -8.202 1.00 25.00 H new ATOM 0 HA GLN B 4 -9.487 -8.200 -7.665 1.00 25.00 H new ATOM 0 HB2 GLN B 4 -8.537 -9.118 -9.721 1.00 25.00 H new ATOM 0 HB3 GLN B 4 -9.930 -8.119 -10.086 1.00 25.00 H new ATOM 0 HG2 GLN B 4 -8.366 -6.232 -10.659 1.00 25.00 H new ATOM 0 HG3 GLN B 4 -7.015 -7.319 -10.405 1.00 25.00 H new ATOM 0 HE21 GLN B 4 -8.784 -5.921 -12.701 1.00 25.00 H new ATOM 0 HE22 GLN B 4 -8.686 -7.137 -13.979 1.00 25.00 H new ATOM 384 N HIS B 5 -6.797 -8.627 -7.675 1.00 25.00 N ATOM 385 CA HIS B 5 -5.378 -8.671 -7.337 1.00 25.00 C ATOM 386 C HIS B 5 -4.605 -8.274 -8.593 1.00 25.00 C ATOM 387 O HIS B 5 -4.912 -8.731 -9.696 1.00 25.00 O ATOM 388 CB HIS B 5 -4.972 -10.090 -6.923 1.00 25.00 C ATOM 389 CG HIS B 5 -5.580 -10.535 -5.634 1.00 25.00 C ATOM 390 ND1 HIS B 5 -5.116 -10.130 -4.384 1.00 25.00 N ATOM 391 CD2 HIS B 5 -6.639 -11.351 -5.359 1.00 25.00 C ATOM 392 CE1 HIS B 5 -5.863 -10.698 -3.443 1.00 25.00 C ATOM 393 NE2 HIS B 5 -6.777 -11.439 -4.006 1.00 25.00 N ATOM 0 H HIS B 5 -7.227 -9.541 -7.820 1.00 25.00 H new ATOM 0 HA HIS B 5 -5.165 -7.998 -6.507 1.00 25.00 H new ATOM 0 HB2 HIS B 5 -5.261 -10.786 -7.711 1.00 25.00 H new ATOM 0 HB3 HIS B 5 -3.886 -10.138 -6.838 1.00 25.00 H new ATOM 0 HD2 HIS B 5 -7.262 -11.844 -6.090 1.00 25.00 H new ATOM 0 HE1 HIS B 5 -5.734 -10.567 -2.379 1.00 25.00 H new ATOM 0 HE2 HIS B 5 -7.479 -11.993 -3.515 1.00 25.00 H new ATOM 402 N LEU B 6 -3.622 -7.401 -8.438 1.00 25.00 N ATOM 403 CA LEU B 6 -2.835 -6.909 -9.576 1.00 25.00 C ATOM 404 C LEU B 6 -1.379 -6.856 -9.191 1.00 25.00 C ATOM 405 O LEU B 6 -1.048 -6.516 -8.067 1.00 25.00 O ATOM 406 CB LEU B 6 -3.286 -5.498 -9.967 1.00 25.00 C ATOM 407 CG LEU B 6 -4.658 -5.401 -10.637 1.00 25.00 C ATOM 408 CD1 LEU B 6 -5.181 -3.988 -10.548 1.00 25.00 C ATOM 409 CD2 LEU B 6 -4.575 -5.838 -12.113 1.00 25.00 C ATOM 0 H LEU B 6 -3.344 -7.013 -7.536 1.00 25.00 H new ATOM 0 HA LEU B 6 -2.983 -7.584 -10.419 1.00 25.00 H new ATOM 0 HB2 LEU B 6 -3.295 -4.878 -9.070 1.00 25.00 H new ATOM 0 HB3 LEU B 6 -2.542 -5.073 -10.641 1.00 25.00 H new ATOM 0 HG LEU B 6 -5.343 -6.069 -10.115 1.00 25.00 H new ATOM 0 HD11 LEU B 6 -6.158 -3.931 -11.028 1.00 25.00 H new ATOM 0 HD12 LEU B 6 -5.274 -3.700 -9.501 1.00 25.00 H new ATOM 0 HD13 LEU B 6 -4.490 -3.312 -11.051 1.00 25.00 H new ATOM 0 HD21 LEU B 6 -5.561 -5.762 -12.571 1.00 25.00 H new ATOM 0 HD22 LEU B 6 -3.877 -5.192 -12.645 1.00 25.00 H new ATOM 0 HD23 LEU B 6 -4.228 -6.870 -12.168 1.00 25.00 H new ATOM 421 N CYS B 7 -0.508 -7.174 -10.130 1.00 25.00 N ATOM 422 CA CYS B 7 0.931 -7.160 -9.872 1.00 25.00 C ATOM 423 C CYS B 7 1.711 -6.874 -11.155 1.00 25.00 C ATOM 424 O CYS B 7 1.150 -6.963 -12.256 1.00 25.00 O ATOM 425 CB CYS B 7 1.353 -8.504 -9.274 1.00 25.00 C ATOM 426 SG CYS B 7 2.697 -8.367 -8.050 1.00 25.00 S ATOM 0 H CYS B 7 -0.765 -7.446 -11.079 1.00 25.00 H new ATOM 0 HA CYS B 7 1.156 -6.364 -9.162 1.00 25.00 H new ATOM 0 HB2 CYS B 7 0.488 -8.970 -8.801 1.00 25.00 H new ATOM 0 HB3 CYS B 7 1.672 -9.166 -10.079 1.00 25.00 H new ATOM 431 N GLY B 8 2.983 -6.521 -11.022 1.00 25.00 N ATOM 432 CA GLY B 8 3.837 -6.270 -12.177 1.00 25.00 C ATOM 433 C GLY B 8 3.280 -5.335 -13.237 1.00 25.00 C ATOM 434 O GLY B 8 2.630 -4.343 -12.945 1.00 25.00 O ATOM 0 H GLY B 8 3.448 -6.402 -10.122 1.00 25.00 H new ATOM 0 HA2 GLY B 8 4.782 -5.859 -11.821 1.00 25.00 H new ATOM 0 HA3 GLY B 8 4.063 -7.226 -12.649 1.00 25.00 H new ATOM 438 N SER B 9 3.521 -5.684 -14.493 1.00 25.00 N ATOM 439 CA SER B 9 3.048 -4.881 -15.621 1.00 25.00 C ATOM 440 C SER B 9 1.525 -4.756 -15.631 1.00 25.00 C ATOM 441 O SER B 9 0.989 -3.777 -16.107 1.00 25.00 O ATOM 442 CB SER B 9 3.528 -5.517 -16.933 1.00 25.00 C ATOM 443 OG SER B 9 4.845 -6.017 -16.755 1.00 25.00 O ATOM 0 H SER B 9 4.042 -6.519 -14.761 1.00 25.00 H new ATOM 0 HA SER B 9 3.459 -3.877 -15.518 1.00 25.00 H new ATOM 0 HB2 SER B 9 2.857 -6.324 -17.227 1.00 25.00 H new ATOM 0 HB3 SER B 9 3.511 -4.780 -17.736 1.00 25.00 H new ATOM 0 HG SER B 9 5.155 -6.426 -17.590 1.00 25.00 H new ATOM 449 N HIS B 10 0.825 -5.732 -15.060 1.00 25.00 N ATOM 450 CA HIS B 10 -0.628 -5.655 -14.947 1.00 25.00 C ATOM 451 C HIS B 10 -1.023 -4.553 -13.961 1.00 25.00 C ATOM 452 O HIS B 10 -1.971 -3.797 -14.206 1.00 25.00 O ATOM 453 CB HIS B 10 -1.230 -7.008 -14.516 1.00 25.00 C ATOM 454 CG HIS B 10 -2.309 -7.489 -15.432 1.00 25.00 C ATOM 455 ND1 HIS B 10 -2.730 -8.818 -15.523 1.00 25.00 N ATOM 456 CD2 HIS B 10 -3.064 -6.832 -16.344 1.00 25.00 C ATOM 457 CE1 HIS B 10 -3.689 -8.903 -16.432 1.00 25.00 C ATOM 458 NE2 HIS B 10 -3.898 -7.724 -16.943 1.00 25.00 N ATOM 0 H HIS B 10 1.237 -6.580 -14.671 1.00 25.00 H new ATOM 0 HA HIS B 10 -1.031 -5.411 -15.930 1.00 25.00 H new ATOM 0 HB2 HIS B 10 -0.437 -7.755 -14.475 1.00 25.00 H new ATOM 0 HB3 HIS B 10 -1.633 -6.915 -13.507 1.00 25.00 H new ATOM 0 HD2 HIS B 10 -3.013 -5.775 -16.560 1.00 25.00 H new ATOM 0 HE1 HIS B 10 -4.214 -9.806 -16.706 1.00 25.00 H new ATOM 0 HE2 HIS B 10 -4.576 -7.505 -17.673 1.00 25.00 H new ATOM 467 N LEU B 11 -0.261 -4.424 -12.885 1.00 25.00 N ATOM 468 CA LEU B 11 -0.473 -3.321 -11.936 1.00 25.00 C ATOM 469 C LEU B 11 -0.212 -1.995 -12.646 1.00 25.00 C ATOM 470 O LEU B 11 -0.986 -1.051 -12.514 1.00 25.00 O ATOM 471 CB LEU B 11 0.466 -3.437 -10.732 1.00 25.00 C ATOM 472 CG LEU B 11 -0.233 -3.400 -9.365 1.00 25.00 C ATOM 473 CD1 LEU B 11 0.829 -3.420 -8.267 1.00 25.00 C ATOM 474 CD2 LEU B 11 -1.157 -2.190 -9.206 1.00 25.00 C ATOM 0 H LEU B 11 0.502 -5.056 -12.642 1.00 25.00 H new ATOM 0 HA LEU B 11 -1.501 -3.368 -11.577 1.00 25.00 H new ATOM 0 HB2 LEU B 11 1.025 -4.369 -10.813 1.00 25.00 H new ATOM 0 HB3 LEU B 11 1.192 -2.625 -10.775 1.00 25.00 H new ATOM 0 HG LEU B 11 -0.872 -4.280 -9.286 1.00 25.00 H new ATOM 0 HD11 LEU B 11 0.344 -3.394 -7.291 1.00 25.00 H new ATOM 0 HD12 LEU B 11 1.424 -4.329 -8.353 1.00 25.00 H new ATOM 0 HD13 LEU B 11 1.478 -2.551 -8.373 1.00 25.00 H new ATOM 0 HD21 LEU B 11 -1.624 -2.216 -8.221 1.00 25.00 H new ATOM 0 HD22 LEU B 11 -0.577 -1.273 -9.309 1.00 25.00 H new ATOM 0 HD23 LEU B 11 -1.929 -2.218 -9.975 1.00 25.00 H new ATOM 486 N VAL B 12 0.868 -1.940 -13.406 1.00 25.00 N ATOM 487 CA VAL B 12 1.231 -0.726 -14.145 1.00 25.00 C ATOM 488 C VAL B 12 0.134 -0.377 -15.161 1.00 25.00 C ATOM 489 O VAL B 12 -0.270 0.779 -15.248 1.00 25.00 O ATOM 490 CB VAL B 12 2.595 -0.878 -14.870 1.00 25.00 C ATOM 491 CG1 VAL B 12 2.934 0.357 -15.697 1.00 25.00 C ATOM 492 CG2 VAL B 12 3.720 -1.138 -13.848 1.00 25.00 C ATOM 0 H VAL B 12 1.515 -2.719 -13.533 1.00 25.00 H new ATOM 0 HA VAL B 12 1.327 0.083 -13.421 1.00 25.00 H new ATOM 0 HB VAL B 12 2.511 -1.729 -15.546 1.00 25.00 H new ATOM 0 HG11 VAL B 12 3.896 0.213 -16.189 1.00 25.00 H new ATOM 0 HG12 VAL B 12 2.161 0.514 -16.449 1.00 25.00 H new ATOM 0 HG13 VAL B 12 2.988 1.228 -15.044 1.00 25.00 H new ATOM 0 HG21 VAL B 12 4.670 -1.242 -14.372 1.00 25.00 H new ATOM 0 HG22 VAL B 12 3.779 -0.302 -13.152 1.00 25.00 H new ATOM 0 HG23 VAL B 12 3.507 -2.054 -13.297 1.00 25.00 H new ATOM 502 N GLU B 13 -0.389 -1.357 -15.874 1.00 25.00 N ATOM 503 CA GLU B 13 -1.466 -1.127 -16.842 1.00 25.00 C ATOM 504 C GLU B 13 -2.697 -0.559 -16.151 1.00 25.00 C ATOM 505 O GLU B 13 -3.291 0.392 -16.630 1.00 25.00 O ATOM 506 CB GLU B 13 -1.857 -2.448 -17.521 1.00 25.00 C ATOM 507 CG GLU B 13 -0.998 -2.820 -18.702 1.00 25.00 C ATOM 508 CD GLU B 13 -1.263 -4.228 -19.178 1.00 25.00 C ATOM 509 OE1 GLU B 13 -2.359 -4.736 -19.217 1.00 25.00 O ATOM 510 OE2 GLU B 13 -0.200 -4.886 -19.476 1.00 25.00 O ATOM 0 H GLU B 13 -0.089 -2.329 -15.806 1.00 25.00 H new ATOM 0 HA GLU B 13 -1.103 -0.416 -17.584 1.00 25.00 H new ATOM 0 HB2 GLU B 13 -1.807 -3.250 -16.784 1.00 25.00 H new ATOM 0 HB3 GLU B 13 -2.894 -2.381 -17.849 1.00 25.00 H new ATOM 0 HG2 GLU B 13 -1.183 -2.121 -19.518 1.00 25.00 H new ATOM 0 HG3 GLU B 13 0.053 -2.722 -18.430 1.00 25.00 H new ATOM 518 N ALA B 14 -3.068 -1.130 -15.020 1.00 25.00 N ATOM 519 CA ALA B 14 -4.221 -0.629 -14.283 1.00 25.00 C ATOM 520 C ALA B 14 -4.000 0.815 -13.850 1.00 25.00 C ATOM 521 O ALA B 14 -4.910 1.630 -13.965 1.00 25.00 O ATOM 522 CB ALA B 14 -4.490 -1.523 -13.087 1.00 25.00 C ATOM 0 H ALA B 14 -2.598 -1.929 -14.594 1.00 25.00 H new ATOM 0 HA ALA B 14 -5.094 -0.646 -14.935 1.00 25.00 H new ATOM 0 HB1 ALA B 14 -5.353 -1.146 -12.538 1.00 25.00 H new ATOM 0 HB2 ALA B 14 -4.693 -2.538 -13.430 1.00 25.00 H new ATOM 0 HB3 ALA B 14 -3.618 -1.528 -12.433 1.00 25.00 H new ATOM 528 N LEU B 15 -2.795 1.134 -13.395 1.00 25.00 N ATOM 529 CA LEU B 15 -2.456 2.495 -12.971 1.00 25.00 C ATOM 530 C LEU B 15 -2.504 3.468 -14.142 1.00 25.00 C ATOM 531 O LEU B 15 -2.959 4.606 -14.001 1.00 25.00 O ATOM 532 CB LEU B 15 -1.066 2.519 -12.336 1.00 25.00 C ATOM 533 CG LEU B 15 -1.069 2.938 -10.855 1.00 25.00 C ATOM 534 CD1 LEU B 15 0.328 2.769 -10.272 1.00 25.00 C ATOM 535 CD2 LEU B 15 -1.541 4.393 -10.672 1.00 25.00 C ATOM 0 H LEU B 15 -2.028 0.467 -13.308 1.00 25.00 H new ATOM 0 HA LEU B 15 -3.196 2.809 -12.235 1.00 25.00 H new ATOM 0 HB2 LEU B 15 -0.619 1.529 -12.423 1.00 25.00 H new ATOM 0 HB3 LEU B 15 -0.432 3.205 -12.897 1.00 25.00 H new ATOM 0 HG LEU B 15 -1.772 2.294 -10.326 1.00 25.00 H new ATOM 0 HD11 LEU B 15 0.323 3.066 -9.223 1.00 25.00 H new ATOM 0 HD12 LEU B 15 0.632 1.725 -10.352 1.00 25.00 H new ATOM 0 HD13 LEU B 15 1.030 3.394 -10.823 1.00 25.00 H new ATOM 0 HD21 LEU B 15 -1.528 4.649 -9.613 1.00 25.00 H new ATOM 0 HD22 LEU B 15 -0.874 5.063 -11.215 1.00 25.00 H new ATOM 0 HD23 LEU B 15 -2.555 4.498 -11.059 1.00 25.00 H new ATOM 547 N TYR B 16 -2.094 3.011 -15.314 1.00 25.00 N ATOM 548 CA TYR B 16 -2.166 3.823 -16.516 1.00 25.00 C ATOM 549 C TYR B 16 -3.625 4.066 -16.923 1.00 25.00 C ATOM 550 O TYR B 16 -3.984 5.165 -17.330 1.00 25.00 O ATOM 551 CB TYR B 16 -1.439 3.153 -17.672 1.00 25.00 C ATOM 552 CG TYR B 16 -1.651 3.851 -18.994 1.00 25.00 C ATOM 553 CD1 TYR B 16 -0.958 5.045 -19.298 1.00 25.00 C ATOM 554 CD2 TYR B 16 -2.561 3.337 -19.936 1.00 25.00 C ATOM 555 CE1 TYR B 16 -1.185 5.728 -20.525 1.00 25.00 C ATOM 556 CE2 TYR B 16 -2.786 4.008 -21.168 1.00 25.00 C ATOM 557 CZ TYR B 16 -2.092 5.195 -21.449 1.00 25.00 C ATOM 558 OH TYR B 16 -2.314 5.838 -22.631 1.00 25.00 O ATOM 0 H TYR B 16 -1.707 2.078 -15.458 1.00 25.00 H new ATOM 0 HA TYR B 16 -1.686 4.776 -16.292 1.00 25.00 H new ATOM 0 HB2 TYR B 16 -0.372 3.122 -17.452 1.00 25.00 H new ATOM 0 HB3 TYR B 16 -1.777 2.120 -17.756 1.00 25.00 H new ATOM 0 HD1 TYR B 16 -0.247 5.444 -18.590 1.00 25.00 H new ATOM 0 HD2 TYR B 16 -3.094 2.423 -19.720 1.00 25.00 H new ATOM 0 HE1 TYR B 16 -0.663 6.648 -20.742 1.00 25.00 H new ATOM 0 HE2 TYR B 16 -3.487 3.607 -21.884 1.00 25.00 H new ATOM 0 HH TYR B 16 -2.970 5.336 -23.158 1.00 25.00 H new ATOM 568 N LEU B 17 -4.469 3.050 -16.802 1.00 25.00 N ATOM 569 CA LEU B 17 -5.871 3.185 -17.200 1.00 25.00 C ATOM 570 C LEU B 17 -6.621 4.120 -16.269 1.00 25.00 C ATOM 571 O LEU B 17 -7.440 4.908 -16.717 1.00 25.00 O ATOM 572 CB LEU B 17 -6.543 1.810 -17.226 1.00 25.00 C ATOM 573 CG LEU B 17 -6.056 0.869 -18.344 1.00 25.00 C ATOM 574 CD1 LEU B 17 -6.489 -0.571 -18.069 1.00 25.00 C ATOM 575 CD2 LEU B 17 -6.564 1.309 -19.710 1.00 25.00 C ATOM 0 H LEU B 17 -4.215 2.132 -16.436 1.00 25.00 H new ATOM 0 HA LEU B 17 -5.899 3.617 -18.201 1.00 25.00 H new ATOM 0 HB2 LEU B 17 -6.378 1.323 -16.265 1.00 25.00 H new ATOM 0 HB3 LEU B 17 -7.619 1.950 -17.332 1.00 25.00 H new ATOM 0 HG LEU B 17 -4.967 0.918 -18.354 1.00 25.00 H new ATOM 0 HD11 LEU B 17 -6.134 -1.217 -18.872 1.00 25.00 H new ATOM 0 HD12 LEU B 17 -6.066 -0.904 -17.121 1.00 25.00 H new ATOM 0 HD13 LEU B 17 -7.577 -0.620 -18.018 1.00 25.00 H new ATOM 0 HD21 LEU B 17 -6.200 0.621 -20.473 1.00 25.00 H new ATOM 0 HD22 LEU B 17 -7.654 1.307 -19.711 1.00 25.00 H new ATOM 0 HD23 LEU B 17 -6.203 2.314 -19.926 1.00 25.00 H new ATOM 587 N VAL B 18 -6.333 4.062 -14.974 1.00 25.00 N ATOM 588 CA VAL B 18 -7.026 4.948 -14.020 1.00 25.00 C ATOM 589 C VAL B 18 -6.431 6.358 -13.960 1.00 25.00 C ATOM 590 O VAL B 18 -7.152 7.326 -13.743 1.00 25.00 O ATOM 591 CB VAL B 18 -7.077 4.307 -12.578 1.00 25.00 C ATOM 592 CG1 VAL B 18 -5.685 4.100 -12.018 1.00 25.00 C ATOM 593 CG2 VAL B 18 -7.887 5.158 -11.602 1.00 25.00 C ATOM 0 H VAL B 18 -5.646 3.433 -14.559 1.00 25.00 H new ATOM 0 HA VAL B 18 -8.043 5.054 -14.396 1.00 25.00 H new ATOM 0 HB VAL B 18 -7.569 3.341 -12.690 1.00 25.00 H new ATOM 0 HG11 VAL B 18 -5.755 3.657 -11.024 1.00 25.00 H new ATOM 0 HG12 VAL B 18 -5.124 3.434 -12.674 1.00 25.00 H new ATOM 0 HG13 VAL B 18 -5.173 5.060 -11.952 1.00 25.00 H new ATOM 0 HG21 VAL B 18 -7.896 4.680 -10.623 1.00 25.00 H new ATOM 0 HG22 VAL B 18 -7.435 6.146 -11.519 1.00 25.00 H new ATOM 0 HG23 VAL B 18 -8.909 5.256 -11.967 1.00 25.00 H new ATOM 603 N CYS B 19 -5.120 6.483 -14.128 1.00 25.00 N ATOM 604 CA CYS B 19 -4.462 7.779 -13.932 1.00 25.00 C ATOM 605 C CYS B 19 -3.516 8.239 -15.030 1.00 25.00 C ATOM 606 O CYS B 19 -3.251 9.429 -15.170 1.00 25.00 O ATOM 607 CB CYS B 19 -3.681 7.752 -12.630 1.00 25.00 C ATOM 608 SG CYS B 19 -3.598 9.387 -11.829 1.00 25.00 S ATOM 0 H CYS B 19 -4.497 5.721 -14.395 1.00 25.00 H new ATOM 0 HA CYS B 19 -5.284 8.495 -13.934 1.00 25.00 H new ATOM 0 HB2 CYS B 19 -4.145 7.040 -11.947 1.00 25.00 H new ATOM 0 HB3 CYS B 19 -2.670 7.395 -12.824 1.00 25.00 H new ATOM 0 HG CYS B 19 -2.921 9.295 -10.723 1.00 25.00 H new ATOM 613 N GLY B 20 -2.981 7.311 -15.803 1.00 25.00 N ATOM 614 CA GLY B 20 -2.057 7.679 -16.867 1.00 25.00 C ATOM 615 C GLY B 20 -2.753 8.427 -17.981 1.00 25.00 C ATOM 616 O GLY B 20 -2.171 9.299 -18.601 1.00 25.00 O ATOM 0 H GLY B 20 -3.165 6.311 -15.719 1.00 25.00 H new ATOM 0 HA2 GLY B 20 -1.259 8.298 -16.457 1.00 25.00 H new ATOM 0 HA3 GLY B 20 -1.589 6.780 -17.269 1.00 25.00 H new