USER MOD reduce.3.24.130724 H: found=0, std=0, add=273, rem=0, adj=9 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 Single : A 5 GLN : amide:sc= 0 K(o=0,f=-0.74) USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.0136 USER MOD Single : A 9 SER OG : rot 56:sc= 1.18 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= -0.365 K(o=-0.37,f=-6!) USER MOD Single : A 18 ASN : amide:sc= 0 K(o=0,f=-0.88) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : B 3 ASN : amide:sc= -0.0829 K(o=-0.083,f=-1.1) USER MOD Single : B 4 GLN : amide:sc= 0.508 K(o=0.51,f=0) USER MOD Single : B 5 HIS : no HE2:sc= 0.0251 K(o=0.025,f=-0.83) USER MOD Single : B 9 SER OG : rot 180:sc= 0.168 USER MOD Single : B 10 HIS : no HD1:sc= -0.232 X(o=-0.23,f=-0.1) 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 2.580 -0.465 -2.658 1.00 25.00 N ATOM 10 CA ILE A 2 1.656 -0.882 -3.726 1.00 25.00 C ATOM 11 C ILE A 2 1.625 -2.406 -3.909 1.00 25.00 C ATOM 12 O ILE A 2 0.583 -2.986 -4.201 1.00 25.00 O ATOM 13 CB ILE A 2 2.053 -0.140 -5.067 1.00 25.00 C ATOM 14 CG1 ILE A 2 1.039 -0.422 -6.198 1.00 25.00 C ATOM 15 CG2 ILE A 2 3.482 -0.548 -5.543 1.00 25.00 C ATOM 16 CD1 ILE A 2 -0.299 0.272 -6.030 1.00 25.00 C ATOM 0 HA ILE A 2 0.643 -0.598 -3.442 1.00 25.00 H new ATOM 0 HB ILE A 2 2.043 0.927 -4.845 1.00 25.00 H new ATOM 0 HG12 ILE A 2 1.477 -0.114 -7.147 1.00 25.00 H new ATOM 0 HG13 ILE A 2 0.871 -1.497 -6.259 1.00 25.00 H new ATOM 0 HG21 ILE A 2 3.723 -0.020 -6.466 1.00 25.00 H new ATOM 0 HG22 ILE A 2 4.210 -0.286 -4.775 1.00 25.00 H new ATOM 0 HG23 ILE A 2 3.513 -1.623 -5.721 1.00 25.00 H new ATOM 0 HD11 ILE A 2 -0.948 0.018 -6.868 1.00 25.00 H new ATOM 0 HD12 ILE A 2 -0.764 -0.054 -5.099 1.00 25.00 H new ATOM 0 HD13 ILE A 2 -0.148 1.351 -6.002 1.00 25.00 H new ATOM 28 N VAL A 3 2.743 -3.072 -3.705 1.00 25.00 N ATOM 29 CA VAL A 3 2.816 -4.516 -3.888 1.00 25.00 C ATOM 30 C VAL A 3 2.006 -5.274 -2.817 1.00 25.00 C ATOM 31 O VAL A 3 1.208 -6.144 -3.136 1.00 25.00 O ATOM 32 CB VAL A 3 4.310 -4.999 -3.876 1.00 25.00 C ATOM 33 CG1 VAL A 3 4.393 -6.513 -3.989 1.00 25.00 C ATOM 34 CG2 VAL A 3 5.080 -4.336 -5.042 1.00 25.00 C ATOM 0 H VAL A 3 3.619 -2.639 -3.411 1.00 25.00 H new ATOM 0 HA VAL A 3 2.375 -4.741 -4.859 1.00 25.00 H new ATOM 0 HB VAL A 3 4.762 -4.705 -2.929 1.00 25.00 H new ATOM 0 HG11 VAL A 3 5.438 -6.822 -3.978 1.00 25.00 H new ATOM 0 HG12 VAL A 3 3.871 -6.970 -3.148 1.00 25.00 H new ATOM 0 HG13 VAL A 3 3.929 -6.834 -4.922 1.00 25.00 H new ATOM 0 HG21 VAL A 3 6.117 -4.673 -5.032 1.00 25.00 H new ATOM 0 HG22 VAL A 3 4.617 -4.615 -5.989 1.00 25.00 H new ATOM 0 HG23 VAL A 3 5.049 -3.252 -4.929 1.00 25.00 H new ATOM 44 N GLU A 4 2.199 -4.951 -1.549 1.00 25.00 N ATOM 45 CA GLU A 4 1.480 -5.653 -0.477 1.00 25.00 C ATOM 46 C GLU A 4 0.010 -5.232 -0.421 1.00 25.00 C ATOM 47 O GLU A 4 -0.818 -5.925 0.142 1.00 25.00 O ATOM 48 CB GLU A 4 2.143 -5.406 0.881 1.00 25.00 C ATOM 49 CG GLU A 4 3.114 -6.523 1.242 1.00 25.00 C ATOM 50 CD GLU A 4 3.704 -6.351 2.605 1.00 25.00 C ATOM 51 OE1 GLU A 4 4.816 -5.963 2.795 1.00 25.00 O ATOM 52 OE2 GLU A 4 2.890 -6.665 3.565 1.00 25.00 O ATOM 0 H GLU A 4 2.835 -4.220 -1.231 1.00 25.00 H new ATOM 0 HA GLU A 4 1.525 -6.718 -0.703 1.00 25.00 H new ATOM 0 HB2 GLU A 4 2.674 -4.454 0.860 1.00 25.00 H new ATOM 0 HB3 GLU A 4 1.376 -5.326 1.652 1.00 25.00 H new ATOM 0 HG2 GLU A 4 2.596 -7.481 1.192 1.00 25.00 H new ATOM 0 HG3 GLU A 4 3.916 -6.556 0.504 1.00 25.00 H new ATOM 60 N GLN A 5 -0.321 -4.124 -1.045 1.00 25.00 N ATOM 61 CA GLN A 5 -1.705 -3.683 -1.111 1.00 25.00 C ATOM 62 C GLN A 5 -2.457 -4.356 -2.248 1.00 25.00 C ATOM 63 O GLN A 5 -3.561 -4.847 -2.059 1.00 25.00 O ATOM 64 CB GLN A 5 -1.762 -2.167 -1.282 1.00 25.00 C ATOM 65 CG GLN A 5 -1.982 -1.418 0.039 1.00 25.00 C ATOM 66 CD GLN A 5 -3.449 -1.276 0.397 1.00 25.00 C ATOM 67 OE1 GLN A 5 -4.283 -2.052 -0.036 1.00 25.00 O ATOM 68 NE2 GLN A 5 -3.765 -0.295 1.205 1.00 25.00 N ATOM 0 H GLN A 5 0.344 -3.510 -1.515 1.00 25.00 H new ATOM 0 HA GLN A 5 -2.187 -3.967 -0.176 1.00 25.00 H new ATOM 0 HB2 GLN A 5 -0.833 -1.824 -1.736 1.00 25.00 H new ATOM 0 HB3 GLN A 5 -2.567 -1.916 -1.973 1.00 25.00 H new ATOM 0 HG2 GLN A 5 -1.466 -1.946 0.841 1.00 25.00 H new ATOM 0 HG3 GLN A 5 -1.532 -0.428 -0.031 1.00 25.00 H new ATOM 0 HE21 GLN A 5 -3.041 0.336 1.548 1.00 25.00 H new ATOM 0 HE22 GLN A 5 -4.735 -0.162 1.491 1.00 25.00 H new ATOM 77 N CYS A 6 -1.887 -4.343 -3.448 1.00 25.00 N ATOM 78 CA CYS A 6 -2.651 -4.772 -4.616 1.00 25.00 C ATOM 79 C CYS A 6 -2.276 -6.131 -5.171 1.00 25.00 C ATOM 80 O CYS A 6 -3.078 -6.759 -5.851 1.00 25.00 O ATOM 81 CB CYS A 6 -2.537 -3.713 -5.705 1.00 25.00 C ATOM 82 SG CYS A 6 -2.964 -2.049 -5.091 1.00 25.00 S ATOM 0 H CYS A 6 -0.928 -4.050 -3.637 1.00 25.00 H new ATOM 0 HA CYS A 6 -3.680 -4.884 -4.274 1.00 25.00 H new ATOM 0 HB2 CYS A 6 -1.520 -3.704 -6.097 1.00 25.00 H new ATOM 0 HB3 CYS A 6 -3.196 -3.973 -6.534 1.00 25.00 H new ATOM 87 N CYS A 7 -1.075 -6.608 -4.889 1.00 25.00 N ATOM 88 CA CYS A 7 -0.693 -7.936 -5.361 1.00 25.00 C ATOM 89 C CYS A 7 -1.172 -8.931 -4.310 1.00 25.00 C ATOM 90 O CYS A 7 -1.887 -9.889 -4.629 1.00 25.00 O ATOM 91 CB CYS A 7 0.826 -8.032 -5.588 1.00 25.00 C ATOM 92 SG CYS A 7 1.358 -9.502 -6.528 1.00 25.00 S ATOM 0 H CYS A 7 -0.362 -6.115 -4.351 1.00 25.00 H new ATOM 0 HA CYS A 7 -1.152 -8.153 -6.326 1.00 25.00 H new ATOM 0 HB2 CYS A 7 1.159 -7.138 -6.116 1.00 25.00 H new ATOM 0 HB3 CYS A 7 1.326 -8.035 -4.619 1.00 25.00 H new ATOM 97 N THR A 8 -0.832 -8.658 -3.058 1.00 25.00 N ATOM 98 CA THR A 8 -1.206 -9.519 -1.936 1.00 25.00 C ATOM 99 C THR A 8 -2.702 -9.433 -1.598 1.00 25.00 C ATOM 100 O THR A 8 -3.357 -10.458 -1.442 1.00 25.00 O ATOM 101 CB THR A 8 -0.356 -9.140 -0.692 1.00 25.00 C ATOM 102 OG1 THR A 8 1.022 -9.178 -1.050 1.00 25.00 O ATOM 103 CG2 THR A 8 -0.562 -10.101 0.459 1.00 25.00 C ATOM 0 H THR A 8 -0.291 -7.837 -2.788 1.00 25.00 H new ATOM 0 HA THR A 8 -1.008 -10.550 -2.230 1.00 25.00 H new ATOM 0 HB THR A 8 -0.668 -8.146 -0.372 1.00 25.00 H new ATOM 0 HG1 THR A 8 1.569 -8.939 -0.273 1.00 25.00 H new ATOM 0 HG21 THR A 8 0.053 -9.793 1.304 1.00 25.00 H new ATOM 0 HG22 THR A 8 -1.611 -10.096 0.753 1.00 25.00 H new ATOM 0 HG23 THR A 8 -0.277 -11.106 0.149 1.00 25.00 H new ATOM 111 N SER A 9 -3.249 -8.229 -1.530 1.00 25.00 N ATOM 112 CA SER A 9 -4.683 -8.040 -1.247 1.00 25.00 C ATOM 113 C SER A 9 -5.373 -7.427 -2.478 1.00 25.00 C ATOM 114 O SER A 9 -4.801 -7.405 -3.554 1.00 25.00 O ATOM 115 CB SER A 9 -4.876 -7.188 0.023 1.00 25.00 C ATOM 116 OG SER A 9 -3.838 -6.244 0.169 1.00 25.00 O ATOM 0 H SER A 9 -2.730 -7.361 -1.665 1.00 25.00 H new ATOM 0 HA SER A 9 -5.151 -9.004 -1.050 1.00 25.00 H new ATOM 0 HB2 SER A 9 -5.835 -6.673 -0.024 1.00 25.00 H new ATOM 0 HB3 SER A 9 -4.906 -7.837 0.898 1.00 25.00 H new ATOM 0 HG SER A 9 -3.784 -5.690 -0.638 1.00 25.00 H new ATOM 122 N ILE A 10 -6.623 -7.038 -2.329 1.00 25.00 N ATOM 123 CA ILE A 10 -7.438 -6.510 -3.421 1.00 25.00 C ATOM 124 C ILE A 10 -7.405 -4.972 -3.426 1.00 25.00 C ATOM 125 O ILE A 10 -7.646 -4.353 -2.395 1.00 25.00 O ATOM 126 CB ILE A 10 -8.940 -6.959 -3.247 1.00 25.00 C ATOM 127 CG1 ILE A 10 -9.075 -8.499 -3.284 1.00 25.00 C ATOM 128 CG2 ILE A 10 -9.861 -6.295 -4.315 1.00 25.00 C ATOM 129 CD1 ILE A 10 -8.914 -9.132 -4.661 1.00 25.00 C ATOM 0 H ILE A 10 -7.115 -7.078 -1.436 1.00 25.00 H new ATOM 0 HA ILE A 10 -7.030 -6.897 -4.355 1.00 25.00 H new ATOM 0 HB ILE A 10 -9.268 -6.617 -2.265 1.00 25.00 H new ATOM 0 HG12 ILE A 10 -8.330 -8.929 -2.615 1.00 25.00 H new ATOM 0 HG13 ILE A 10 -10.054 -8.771 -2.889 1.00 25.00 H new ATOM 0 HG21 ILE A 10 -10.889 -6.626 -4.166 1.00 25.00 H new ATOM 0 HG22 ILE A 10 -9.811 -5.211 -4.215 1.00 25.00 H new ATOM 0 HG23 ILE A 10 -9.528 -6.583 -5.312 1.00 25.00 H new ATOM 0 HD11 ILE A 10 -9.026 -10.213 -4.580 1.00 25.00 H new ATOM 0 HD12 ILE A 10 -9.676 -8.738 -5.334 1.00 25.00 H new ATOM 0 HD13 ILE A 10 -7.925 -8.898 -5.056 1.00 25.00 H new ATOM 141 N CYS A 11 -7.201 -4.375 -4.590 1.00 25.00 N ATOM 142 CA CYS A 11 -7.292 -2.924 -4.743 1.00 25.00 C ATOM 143 C CYS A 11 -8.345 -2.566 -5.775 1.00 25.00 C ATOM 144 O CYS A 11 -8.501 -3.251 -6.785 1.00 25.00 O ATOM 145 CB CYS A 11 -5.961 -2.333 -5.214 1.00 25.00 C ATOM 146 SG CYS A 11 -4.643 -2.339 -3.977 1.00 25.00 S ATOM 0 H CYS A 11 -6.970 -4.873 -5.450 1.00 25.00 H new ATOM 0 HA CYS A 11 -7.555 -2.515 -3.767 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -5.622 -2.890 -6.087 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -6.131 -1.306 -5.537 1.00 25.00 H new ATOM 151 N SER A 12 -9.005 -1.441 -5.556 1.00 25.00 N ATOM 152 CA SER A 12 -9.934 -0.882 -6.544 1.00 25.00 C ATOM 153 C SER A 12 -9.280 0.330 -7.188 1.00 25.00 C ATOM 154 O SER A 12 -8.278 0.844 -6.681 1.00 25.00 O ATOM 155 CB SER A 12 -11.233 -0.470 -5.848 1.00 25.00 C ATOM 156 OG SER A 12 -11.762 -1.546 -5.104 1.00 25.00 O ATOM 0 H SER A 12 -8.919 -0.890 -4.702 1.00 25.00 H new ATOM 0 HA SER A 12 -10.166 -1.624 -7.307 1.00 25.00 H new ATOM 0 HB2 SER A 12 -11.045 0.377 -5.189 1.00 25.00 H new ATOM 0 HB3 SER A 12 -11.961 -0.141 -6.590 1.00 25.00 H new ATOM 0 HG SER A 12 -12.591 -1.264 -4.665 1.00 25.00 H new ATOM 162 N LEU A 13 -9.871 0.821 -8.267 1.00 25.00 N ATOM 163 CA LEU A 13 -9.381 2.016 -8.947 1.00 25.00 C ATOM 164 C LEU A 13 -9.287 3.221 -7.994 1.00 25.00 C ATOM 165 O LEU A 13 -8.406 4.071 -8.113 1.00 25.00 O ATOM 166 CB LEU A 13 -10.268 2.365 -10.153 1.00 25.00 C ATOM 167 CG LEU A 13 -11.771 2.639 -9.925 1.00 25.00 C ATOM 168 CD1 LEU A 13 -12.247 3.652 -10.955 1.00 25.00 C ATOM 169 CD2 LEU A 13 -12.606 1.351 -10.036 1.00 25.00 C ATOM 0 H LEU A 13 -10.699 0.407 -8.696 1.00 25.00 H new ATOM 0 HA LEU A 13 -8.375 1.790 -9.302 1.00 25.00 H new ATOM 0 HB2 LEU A 13 -9.842 3.247 -10.630 1.00 25.00 H new ATOM 0 HB3 LEU A 13 -10.188 1.546 -10.868 1.00 25.00 H new ATOM 0 HG LEU A 13 -11.903 3.031 -8.916 1.00 25.00 H new ATOM 0 HD11 LEU A 13 -13.308 3.854 -10.804 1.00 25.00 H new ATOM 0 HD12 LEU A 13 -11.682 4.578 -10.843 1.00 25.00 H new ATOM 0 HD13 LEU A 13 -12.093 3.252 -11.957 1.00 25.00 H new ATOM 0 HD21 LEU A 13 -13.658 1.584 -9.870 1.00 25.00 H new ATOM 0 HD22 LEU A 13 -12.482 0.922 -11.030 1.00 25.00 H new ATOM 0 HD23 LEU A 13 -12.270 0.634 -9.287 1.00 25.00 H new ATOM 181 N TYR A 14 -10.175 3.241 -7.007 1.00 25.00 N ATOM 182 CA TYR A 14 -10.198 4.303 -6.009 1.00 25.00 C ATOM 183 C TYR A 14 -8.872 4.380 -5.248 1.00 25.00 C ATOM 184 O TYR A 14 -8.290 5.443 -5.101 1.00 25.00 O ATOM 185 CB TYR A 14 -11.345 4.066 -5.019 1.00 25.00 C ATOM 186 CG TYR A 14 -11.595 5.241 -4.113 1.00 25.00 C ATOM 187 CD1 TYR A 14 -10.890 5.385 -2.902 1.00 25.00 C ATOM 188 CD2 TYR A 14 -12.538 6.236 -4.465 1.00 25.00 C ATOM 189 CE1 TYR A 14 -11.122 6.488 -2.055 1.00 25.00 C ATOM 190 CE2 TYR A 14 -12.782 7.345 -3.606 1.00 25.00 C ATOM 191 CZ TYR A 14 -12.069 7.453 -2.413 1.00 25.00 C ATOM 192 OH TYR A 14 -12.291 8.506 -1.568 1.00 25.00 O ATOM 0 H TYR A 14 -10.893 2.528 -6.876 1.00 25.00 H new ATOM 0 HA TYR A 14 -10.350 5.249 -6.529 1.00 25.00 H new ATOM 0 HB2 TYR A 14 -12.256 3.843 -5.574 1.00 25.00 H new ATOM 0 HB3 TYR A 14 -11.118 3.189 -4.413 1.00 25.00 H new ATOM 0 HD1 TYR A 14 -10.161 4.640 -2.618 1.00 25.00 H new ATOM 0 HD2 TYR A 14 -13.079 6.153 -5.396 1.00 25.00 H new ATOM 0 HE1 TYR A 14 -10.570 6.587 -1.132 1.00 25.00 H new ATOM 0 HE2 TYR A 14 -13.511 8.094 -3.876 1.00 25.00 H new ATOM 0 HH TYR A 14 -12.975 9.094 -1.951 1.00 25.00 H new ATOM 202 N GLN A 15 -8.376 3.232 -4.802 1.00 25.00 N ATOM 203 CA GLN A 15 -7.093 3.197 -4.093 1.00 25.00 C ATOM 204 C GLN A 15 -5.972 3.437 -5.091 1.00 25.00 C ATOM 205 O GLN A 15 -5.026 4.134 -4.773 1.00 25.00 O ATOM 206 CB GLN A 15 -6.861 1.846 -3.397 1.00 25.00 C ATOM 207 CG GLN A 15 -7.716 1.636 -2.134 1.00 25.00 C ATOM 208 CD GLN A 15 -9.176 1.384 -2.447 1.00 25.00 C ATOM 209 OE1 GLN A 15 -9.508 0.719 -3.429 1.00 25.00 O ATOM 210 NE2 GLN A 15 -10.051 1.902 -1.628 1.00 25.00 N ATOM 0 H GLN A 15 -8.830 2.325 -4.913 1.00 25.00 H new ATOM 0 HA GLN A 15 -7.108 3.973 -3.328 1.00 25.00 H new ATOM 0 HB2 GLN A 15 -7.073 1.044 -4.104 1.00 25.00 H new ATOM 0 HB3 GLN A 15 -5.808 1.764 -3.128 1.00 25.00 H new ATOM 0 HG2 GLN A 15 -7.320 0.792 -1.569 1.00 25.00 H new ATOM 0 HG3 GLN A 15 -7.633 2.515 -1.495 1.00 25.00 H new ATOM 0 HE21 GLN A 15 -9.738 2.447 -0.825 1.00 25.00 H new ATOM 0 HE22 GLN A 15 -11.048 1.761 -1.791 1.00 25.00 H new ATOM 219 N LEU A 16 -6.084 2.886 -6.293 1.00 25.00 N ATOM 220 CA LEU A 16 -5.035 3.048 -7.310 1.00 25.00 C ATOM 221 C LEU A 16 -4.743 4.533 -7.597 1.00 25.00 C ATOM 222 O LEU A 16 -3.587 4.914 -7.800 1.00 25.00 O ATOM 223 CB LEU A 16 -5.416 2.342 -8.604 1.00 25.00 C ATOM 224 CG LEU A 16 -4.848 0.938 -8.879 1.00 25.00 C ATOM 225 CD1 LEU A 16 -3.368 0.976 -9.197 1.00 25.00 C ATOM 226 CD2 LEU A 16 -5.072 -0.014 -7.727 1.00 25.00 C ATOM 0 H LEU A 16 -6.882 2.326 -6.593 1.00 25.00 H new ATOM 0 HA LEU A 16 -4.130 2.592 -6.908 1.00 25.00 H new ATOM 0 HB2 LEU A 16 -6.503 2.269 -8.632 1.00 25.00 H new ATOM 0 HB3 LEU A 16 -5.118 2.986 -9.431 1.00 25.00 H new ATOM 0 HG LEU A 16 -5.395 0.573 -9.748 1.00 25.00 H new ATOM 0 HD11 LEU A 16 -3.010 -0.036 -9.384 1.00 25.00 H new ATOM 0 HD12 LEU A 16 -3.202 1.589 -10.083 1.00 25.00 H new ATOM 0 HD13 LEU A 16 -2.825 1.403 -8.353 1.00 25.00 H new ATOM 0 HD21 LEU A 16 -4.652 -0.989 -7.974 1.00 25.00 H new ATOM 0 HD22 LEU A 16 -4.584 0.375 -6.833 1.00 25.00 H new ATOM 0 HD23 LEU A 16 -6.141 -0.116 -7.542 1.00 25.00 H new ATOM 238 N GLU A 17 -5.768 5.378 -7.567 1.00 25.00 N ATOM 239 CA GLU A 17 -5.564 6.821 -7.772 1.00 25.00 C ATOM 240 C GLU A 17 -4.669 7.455 -6.712 1.00 25.00 C ATOM 241 O GLU A 17 -3.965 8.418 -6.993 1.00 25.00 O ATOM 242 CB GLU A 17 -6.896 7.585 -7.783 1.00 25.00 C ATOM 243 CG GLU A 17 -7.721 7.411 -9.050 1.00 25.00 C ATOM 244 CD GLU A 17 -8.922 8.315 -9.090 1.00 25.00 C ATOM 245 OE1 GLU A 17 -9.154 9.079 -9.992 1.00 25.00 O ATOM 246 OE2 GLU A 17 -9.690 8.207 -8.052 1.00 25.00 O ATOM 0 H GLU A 17 -6.737 5.102 -7.406 1.00 25.00 H new ATOM 0 HA GLU A 17 -5.072 6.900 -8.742 1.00 25.00 H new ATOM 0 HB2 GLU A 17 -7.492 7.260 -6.930 1.00 25.00 H new ATOM 0 HB3 GLU A 17 -6.691 8.646 -7.642 1.00 25.00 H new ATOM 0 HG2 GLU A 17 -7.092 7.610 -9.918 1.00 25.00 H new ATOM 0 HG3 GLU A 17 -8.049 6.374 -9.125 1.00 25.00 H new ATOM 254 N ASN A 18 -4.642 6.913 -5.508 1.00 25.00 N ATOM 255 CA ASN A 18 -3.796 7.474 -4.456 1.00 25.00 C ATOM 256 C ASN A 18 -2.314 7.272 -4.792 1.00 25.00 C ATOM 257 O ASN A 18 -1.449 7.875 -4.182 1.00 25.00 O ATOM 258 CB ASN A 18 -4.096 6.818 -3.098 1.00 25.00 C ATOM 259 CG ASN A 18 -5.500 7.093 -2.614 1.00 25.00 C ATOM 260 OD1 ASN A 18 -6.119 8.070 -2.987 1.00 25.00 O ATOM 261 ND2 ASN A 18 -6.006 6.231 -1.774 1.00 25.00 N ATOM 0 H ASN A 18 -5.186 6.096 -5.231 1.00 25.00 H new ATOM 0 HA ASN A 18 -4.014 8.540 -4.393 1.00 25.00 H new ATOM 0 HB2 ASN A 18 -3.949 5.741 -3.179 1.00 25.00 H new ATOM 0 HB3 ASN A 18 -3.383 7.182 -2.358 1.00 25.00 H new ATOM 0 HD21 ASN A 18 -6.949 6.367 -1.410 1.00 25.00 H new ATOM 0 HD22 ASN A 18 -5.458 5.422 -1.482 1.00 25.00 H new ATOM 268 N TYR A 19 -2.031 6.429 -5.773 1.00 25.00 N ATOM 269 CA TYR A 19 -0.656 6.129 -6.159 1.00 25.00 C ATOM 270 C TYR A 19 -0.260 6.913 -7.399 1.00 25.00 C ATOM 271 O TYR A 19 0.811 6.698 -7.947 1.00 25.00 O ATOM 272 CB TYR A 19 -0.517 4.629 -6.440 1.00 25.00 C ATOM 273 CG TYR A 19 -0.815 3.774 -5.229 1.00 25.00 C ATOM 274 CD1 TYR A 19 0.156 3.540 -4.229 1.00 25.00 C ATOM 275 CD2 TYR A 19 -2.072 3.171 -5.090 1.00 25.00 C ATOM 276 CE1 TYR A 19 -0.152 2.721 -3.099 1.00 25.00 C ATOM 277 CE2 TYR A 19 -2.378 2.340 -3.988 1.00 25.00 C ATOM 278 CZ TYR A 19 -1.415 2.115 -2.999 1.00 25.00 C ATOM 279 OH TYR A 19 -1.705 1.317 -1.927 1.00 25.00 O ATOM 0 H TYR A 19 -2.737 5.937 -6.320 1.00 25.00 H new ATOM 0 HA TYR A 19 0.003 6.416 -5.340 1.00 25.00 H new ATOM 0 HB2 TYR A 19 -1.192 4.352 -7.249 1.00 25.00 H new ATOM 0 HB3 TYR A 19 0.496 4.421 -6.785 1.00 25.00 H new ATOM 0 HD1 TYR A 19 1.137 3.983 -4.319 1.00 25.00 H new ATOM 0 HD2 TYR A 19 -2.826 3.345 -5.843 1.00 25.00 H new ATOM 0 HE1 TYR A 19 0.585 2.569 -2.324 1.00 25.00 H new ATOM 0 HE2 TYR A 19 -3.352 1.880 -3.910 1.00 25.00 H new ATOM 0 HH TYR A 19 -2.620 0.977 -2.010 1.00 25.00 H new ATOM 337 N VAL B 2 -12.145 -3.598 -12.986 1.00 25.00 N ATOM 338 CA VAL B 2 -12.683 -4.476 -11.944 1.00 25.00 C ATOM 339 C VAL B 2 -11.634 -4.577 -10.832 1.00 25.00 C ATOM 340 O VAL B 2 -10.445 -4.740 -11.112 1.00 25.00 O ATOM 341 CB VAL B 2 -13.000 -5.899 -12.502 1.00 25.00 C ATOM 342 CG1 VAL B 2 -13.561 -6.812 -11.404 1.00 25.00 C ATOM 343 CG2 VAL B 2 -14.014 -5.810 -13.660 1.00 25.00 C ATOM 0 HA VAL B 2 -13.617 -4.060 -11.567 1.00 25.00 H new ATOM 0 HB VAL B 2 -12.066 -6.325 -12.869 1.00 25.00 H new ATOM 0 HG11 VAL B 2 -13.772 -7.796 -11.822 1.00 25.00 H new ATOM 0 HG12 VAL B 2 -12.829 -6.908 -10.602 1.00 25.00 H new ATOM 0 HG13 VAL B 2 -14.480 -6.381 -11.007 1.00 25.00 H new ATOM 0 HG21 VAL B 2 -14.224 -6.811 -14.037 1.00 25.00 H new ATOM 0 HG22 VAL B 2 -14.938 -5.356 -13.301 1.00 25.00 H new ATOM 0 HG23 VAL B 2 -13.598 -5.200 -14.462 1.00 25.00 H new ATOM 353 N ASN B 3 -12.065 -4.466 -9.584 1.00 25.00 N ATOM 354 CA ASN B 3 -11.148 -4.564 -8.448 1.00 25.00 C ATOM 355 C ASN B 3 -10.730 -6.031 -8.309 1.00 25.00 C ATOM 356 O ASN B 3 -11.558 -6.931 -8.391 1.00 25.00 O ATOM 357 CB ASN B 3 -11.801 -4.043 -7.159 1.00 25.00 C ATOM 358 CG ASN B 3 -12.981 -4.865 -6.717 1.00 25.00 C ATOM 359 OD1 ASN B 3 -12.840 -5.771 -5.927 1.00 25.00 O ATOM 360 ND2 ASN B 3 -14.159 -4.490 -7.148 1.00 25.00 N ATOM 0 H ASN B 3 -13.040 -4.308 -9.328 1.00 25.00 H new ATOM 0 HA ASN B 3 -10.270 -3.942 -8.621 1.00 25.00 H new ATOM 0 HB2 ASN B 3 -11.057 -4.030 -6.362 1.00 25.00 H new ATOM 0 HB3 ASN B 3 -12.122 -3.013 -7.313 1.00 25.00 H new ATOM 0 HD21 ASN B 3 -14.998 -4.966 -6.818 1.00 25.00 H new ATOM 0 HD22 ASN B 3 -14.237 -3.722 -7.814 1.00 25.00 H new ATOM 367 N GLN B 4 -9.432 -6.257 -8.191 1.00 25.00 N ATOM 368 CA GLN B 4 -8.854 -7.606 -8.197 1.00 25.00 C ATOM 369 C GLN B 4 -7.412 -7.514 -7.719 1.00 25.00 C ATOM 370 O GLN B 4 -6.920 -6.421 -7.450 1.00 25.00 O ATOM 371 CB GLN B 4 -8.901 -8.194 -9.619 1.00 25.00 C ATOM 372 CG GLN B 4 -8.152 -7.364 -10.664 1.00 25.00 C ATOM 373 CD GLN B 4 -8.466 -7.778 -12.073 1.00 25.00 C ATOM 374 OE1 GLN B 4 -7.932 -8.759 -12.577 1.00 25.00 O ATOM 375 NE2 GLN B 4 -9.306 -7.021 -12.730 1.00 25.00 N ATOM 0 H GLN B 4 -8.741 -5.514 -8.088 1.00 25.00 H new ATOM 0 HA GLN B 4 -9.425 -8.258 -7.536 1.00 25.00 H new ATOM 0 HB2 GLN B 4 -8.480 -9.199 -9.599 1.00 25.00 H new ATOM 0 HB3 GLN B 4 -9.942 -8.291 -9.926 1.00 25.00 H new ATOM 0 HG2 GLN B 4 -8.405 -6.312 -10.535 1.00 25.00 H new ATOM 0 HG3 GLN B 4 -7.079 -7.457 -10.494 1.00 25.00 H new ATOM 0 HE21 GLN B 4 -9.729 -6.213 -12.273 1.00 25.00 H new ATOM 0 HE22 GLN B 4 -9.538 -7.239 -13.699 1.00 25.00 H new ATOM 384 N HIS B 5 -6.728 -8.648 -7.669 1.00 25.00 N ATOM 385 CA HIS B 5 -5.305 -8.662 -7.375 1.00 25.00 C ATOM 386 C HIS B 5 -4.611 -8.206 -8.657 1.00 25.00 C ATOM 387 O HIS B 5 -4.930 -8.705 -9.748 1.00 25.00 O ATOM 388 CB HIS B 5 -4.823 -10.068 -7.001 1.00 25.00 C ATOM 389 CG HIS B 5 -5.381 -10.564 -5.706 1.00 25.00 C ATOM 390 ND1 HIS B 5 -4.858 -10.194 -4.470 1.00 25.00 N ATOM 391 CD2 HIS B 5 -6.427 -11.376 -5.415 1.00 25.00 C ATOM 392 CE1 HIS B 5 -5.579 -10.765 -3.513 1.00 25.00 C ATOM 393 NE2 HIS B 5 -6.522 -11.485 -4.063 1.00 25.00 N ATOM 0 H HIS B 5 -7.136 -9.569 -7.828 1.00 25.00 H new ATOM 0 HA HIS B 5 -5.081 -8.014 -6.527 1.00 25.00 H new ATOM 0 HB2 HIS B 5 -5.098 -10.761 -7.796 1.00 25.00 H new ATOM 0 HB3 HIS B 5 -3.735 -10.067 -6.942 1.00 25.00 H new ATOM 0 HD1 HIS B 5 -4.053 -9.585 -4.324 1.00 25.00 H new ATOM 0 HD2 HIS B 5 -7.075 -11.855 -6.135 1.00 25.00 H new ATOM 0 HE1 HIS B 5 -5.414 -10.653 -2.452 1.00 25.00 H new ATOM 402 N LEU B 6 -3.690 -7.271 -8.524 1.00 25.00 N ATOM 403 CA LEU B 6 -2.952 -6.716 -9.647 1.00 25.00 C ATOM 404 C LEU B 6 -1.493 -6.713 -9.267 1.00 25.00 C ATOM 405 O LEU B 6 -1.150 -6.405 -8.138 1.00 25.00 O ATOM 406 CB LEU B 6 -3.439 -5.294 -9.945 1.00 25.00 C ATOM 407 CG LEU B 6 -4.840 -5.217 -10.566 1.00 25.00 C ATOM 408 CD1 LEU B 6 -5.423 -3.842 -10.347 1.00 25.00 C ATOM 409 CD2 LEU B 6 -4.814 -5.550 -12.067 1.00 25.00 C ATOM 0 H LEU B 6 -3.429 -6.869 -7.624 1.00 25.00 H new ATOM 0 HA LEU B 6 -3.106 -7.311 -10.547 1.00 25.00 H new ATOM 0 HB2 LEU B 6 -3.434 -4.721 -9.018 1.00 25.00 H new ATOM 0 HB3 LEU B 6 -2.730 -4.815 -10.620 1.00 25.00 H new ATOM 0 HG LEU B 6 -5.467 -5.960 -10.074 1.00 25.00 H new ATOM 0 HD11 LEU B 6 -6.418 -3.794 -10.790 1.00 25.00 H new ATOM 0 HD12 LEU B 6 -5.492 -3.642 -9.278 1.00 25.00 H new ATOM 0 HD13 LEU B 6 -4.781 -3.096 -10.815 1.00 25.00 H new ATOM 0 HD21 LEU B 6 -5.824 -5.485 -12.472 1.00 25.00 H new ATOM 0 HD22 LEU B 6 -4.169 -4.841 -12.586 1.00 25.00 H new ATOM 0 HD23 LEU B 6 -4.431 -6.560 -12.209 1.00 25.00 H new ATOM 421 N CYS B 7 -0.645 -7.097 -10.203 1.00 25.00 N ATOM 422 CA CYS B 7 0.778 -7.220 -9.914 1.00 25.00 C ATOM 423 C CYS B 7 1.588 -6.897 -11.157 1.00 25.00 C ATOM 424 O CYS B 7 1.054 -6.964 -12.272 1.00 25.00 O ATOM 425 CB CYS B 7 1.071 -8.639 -9.438 1.00 25.00 C ATOM 426 SG CYS B 7 2.344 -8.718 -8.128 1.00 25.00 S ATOM 0 H CYS B 7 -0.909 -7.328 -11.161 1.00 25.00 H new ATOM 0 HA CYS B 7 1.057 -6.516 -9.130 1.00 25.00 H new ATOM 0 HB2 CYS B 7 0.150 -9.087 -9.066 1.00 25.00 H new ATOM 0 HB3 CYS B 7 1.397 -9.239 -10.288 1.00 25.00 H new ATOM 431 N GLY B 8 2.863 -6.562 -10.978 1.00 25.00 N ATOM 432 CA GLY B 8 3.765 -6.313 -12.107 1.00 25.00 C ATOM 433 C GLY B 8 3.241 -5.393 -13.195 1.00 25.00 C ATOM 434 O GLY B 8 2.658 -4.336 -12.939 1.00 25.00 O ATOM 0 H GLY B 8 3.299 -6.456 -10.062 1.00 25.00 H new ATOM 0 HA2 GLY B 8 4.691 -5.890 -11.718 1.00 25.00 H new ATOM 0 HA3 GLY B 8 4.018 -7.271 -12.561 1.00 25.00 H new ATOM 438 N SER B 9 3.438 -5.823 -14.440 1.00 25.00 N ATOM 439 CA SER B 9 2.999 -5.065 -15.596 1.00 25.00 C ATOM 440 C SER B 9 1.486 -4.859 -15.598 1.00 25.00 C ATOM 441 O SER B 9 0.998 -3.835 -16.062 1.00 25.00 O ATOM 442 CB SER B 9 3.425 -5.828 -16.841 1.00 25.00 C ATOM 443 OG SER B 9 3.722 -7.167 -16.498 1.00 25.00 O ATOM 0 H SER B 9 3.904 -6.701 -14.668 1.00 25.00 H new ATOM 0 HA SER B 9 3.453 -4.075 -15.571 1.00 25.00 H new ATOM 0 HB2 SER B 9 2.630 -5.801 -17.586 1.00 25.00 H new ATOM 0 HB3 SER B 9 4.299 -5.354 -17.289 1.00 25.00 H new ATOM 0 HG SER B 9 3.995 -7.658 -17.301 1.00 25.00 H new ATOM 449 N HIS B 10 0.722 -5.792 -15.043 1.00 25.00 N ATOM 450 CA HIS B 10 -0.726 -5.619 -14.937 1.00 25.00 C ATOM 451 C HIS B 10 -1.072 -4.507 -13.953 1.00 25.00 C ATOM 452 O HIS B 10 -2.028 -3.762 -14.160 1.00 25.00 O ATOM 453 CB HIS B 10 -1.400 -6.922 -14.515 1.00 25.00 C ATOM 454 CG HIS B 10 -2.754 -7.105 -15.116 1.00 25.00 C ATOM 455 ND1 HIS B 10 -3.549 -8.228 -14.920 1.00 25.00 N ATOM 456 CD2 HIS B 10 -3.467 -6.310 -15.950 1.00 25.00 C ATOM 457 CE1 HIS B 10 -4.668 -8.073 -15.620 1.00 25.00 C ATOM 458 NE2 HIS B 10 -4.626 -6.931 -16.250 1.00 25.00 N ATOM 0 H HIS B 10 1.075 -6.670 -14.662 1.00 25.00 H new ATOM 0 HA HIS B 10 -1.099 -5.338 -15.922 1.00 25.00 H new ATOM 0 HB2 HIS B 10 -0.766 -7.761 -14.802 1.00 25.00 H new ATOM 0 HB3 HIS B 10 -1.486 -6.944 -13.429 1.00 25.00 H new ATOM 0 HD2 HIS B 10 -3.159 -5.341 -16.314 1.00 25.00 H new ATOM 0 HE1 HIS B 10 -5.483 -8.780 -15.661 1.00 25.00 H new ATOM 0 HE2 HIS B 10 -5.351 -6.567 -16.868 1.00 25.00 H new ATOM 467 N LEU B 11 -0.263 -4.378 -12.900 1.00 25.00 N ATOM 468 CA LEU B 11 -0.437 -3.290 -11.936 1.00 25.00 C ATOM 469 C LEU B 11 -0.156 -1.964 -12.629 1.00 25.00 C ATOM 470 O LEU B 11 -0.900 -0.995 -12.472 1.00 25.00 O ATOM 471 CB LEU B 11 0.523 -3.429 -10.743 1.00 25.00 C ATOM 472 CG LEU B 11 -0.090 -3.335 -9.332 1.00 25.00 C ATOM 473 CD1 LEU B 11 1.014 -3.551 -8.298 1.00 25.00 C ATOM 474 CD2 LEU B 11 -0.792 -1.993 -9.094 1.00 25.00 C ATOM 0 H LEU B 11 0.513 -5.007 -12.694 1.00 25.00 H new ATOM 0 HA LEU B 11 -1.460 -3.331 -11.563 1.00 25.00 H new ATOM 0 HB2 LEU B 11 1.030 -4.390 -10.828 1.00 25.00 H new ATOM 0 HB3 LEU B 11 1.287 -2.656 -10.832 1.00 25.00 H new ATOM 0 HG LEU B 11 -0.852 -4.109 -9.236 1.00 25.00 H new ATOM 0 HD11 LEU B 11 0.591 -3.487 -7.295 1.00 25.00 H new ATOM 0 HD12 LEU B 11 1.459 -4.536 -8.441 1.00 25.00 H new ATOM 0 HD13 LEU B 11 1.780 -2.785 -8.419 1.00 25.00 H new ATOM 0 HD21 LEU B 11 -1.208 -1.974 -8.087 1.00 25.00 H new ATOM 0 HD22 LEU B 11 -0.073 -1.181 -9.205 1.00 25.00 H new ATOM 0 HD23 LEU B 11 -1.595 -1.868 -9.821 1.00 25.00 H new ATOM 486 N VAL B 12 0.901 -1.934 -13.429 1.00 25.00 N ATOM 487 CA VAL B 12 1.257 -0.718 -14.170 1.00 25.00 C ATOM 488 C VAL B 12 0.153 -0.360 -15.159 1.00 25.00 C ATOM 489 O VAL B 12 -0.239 0.805 -15.252 1.00 25.00 O ATOM 490 CB VAL B 12 2.623 -0.876 -14.934 1.00 25.00 C ATOM 491 CG1 VAL B 12 2.962 0.386 -15.703 1.00 25.00 C ATOM 492 CG2 VAL B 12 3.750 -1.185 -13.939 1.00 25.00 C ATOM 0 H VAL B 12 1.525 -2.726 -13.585 1.00 25.00 H new ATOM 0 HA VAL B 12 1.371 0.085 -13.442 1.00 25.00 H new ATOM 0 HB VAL B 12 2.522 -1.700 -15.640 1.00 25.00 H new ATOM 0 HG11 VAL B 12 3.911 0.252 -16.223 1.00 25.00 H new ATOM 0 HG12 VAL B 12 2.176 0.591 -16.430 1.00 25.00 H new ATOM 0 HG13 VAL B 12 3.043 1.224 -15.010 1.00 25.00 H new ATOM 0 HG21 VAL B 12 4.692 -1.293 -14.478 1.00 25.00 H new ATOM 0 HG22 VAL B 12 3.834 -0.370 -13.220 1.00 25.00 H new ATOM 0 HG23 VAL B 12 3.526 -2.112 -13.412 1.00 25.00 H new ATOM 502 N GLU B 13 -0.403 -1.353 -15.848 1.00 25.00 N ATOM 503 CA GLU B 13 -1.517 -1.126 -16.771 1.00 25.00 C ATOM 504 C GLU B 13 -2.717 -0.533 -16.047 1.00 25.00 C ATOM 505 O GLU B 13 -3.319 0.396 -16.526 1.00 25.00 O ATOM 506 CB GLU B 13 -1.933 -2.446 -17.416 1.00 25.00 C ATOM 507 CG GLU B 13 -1.040 -2.917 -18.543 1.00 25.00 C ATOM 508 CD GLU B 13 -1.190 -4.383 -18.819 1.00 25.00 C ATOM 509 OE1 GLU B 13 -2.165 -5.032 -18.512 1.00 25.00 O ATOM 510 OE2 GLU B 13 -0.177 -4.898 -19.412 1.00 25.00 O ATOM 0 H GLU B 13 -0.101 -2.325 -15.786 1.00 25.00 H new ATOM 0 HA GLU B 13 -1.182 -0.423 -17.534 1.00 25.00 H new ATOM 0 HB2 GLU B 13 -1.958 -3.217 -16.646 1.00 25.00 H new ATOM 0 HB3 GLU B 13 -2.949 -2.343 -17.797 1.00 25.00 H new ATOM 0 HG2 GLU B 13 -1.274 -2.354 -19.447 1.00 25.00 H new ATOM 0 HG3 GLU B 13 -0.001 -2.702 -18.293 1.00 25.00 H new ATOM 518 N ALA B 14 -3.054 -1.064 -14.874 1.00 25.00 N ATOM 519 CA ALA B 14 -4.178 -0.551 -14.110 1.00 25.00 C ATOM 520 C ALA B 14 -3.950 0.913 -13.727 1.00 25.00 C ATOM 521 O ALA B 14 -4.848 1.734 -13.863 1.00 25.00 O ATOM 522 CB ALA B 14 -4.388 -1.397 -12.883 1.00 25.00 C ATOM 0 H ALA B 14 -2.565 -1.845 -14.437 1.00 25.00 H new ATOM 0 HA ALA B 14 -5.075 -0.598 -14.728 1.00 25.00 H new ATOM 0 HB1 ALA B 14 -5.232 -1.008 -12.313 1.00 25.00 H new ATOM 0 HB2 ALA B 14 -4.594 -2.425 -13.181 1.00 25.00 H new ATOM 0 HB3 ALA B 14 -3.490 -1.371 -12.265 1.00 25.00 H new ATOM 528 N LEU B 15 -2.749 1.226 -13.256 1.00 25.00 N ATOM 529 CA LEU B 15 -2.407 2.597 -12.871 1.00 25.00 C ATOM 530 C LEU B 15 -2.429 3.542 -14.088 1.00 25.00 C ATOM 531 O LEU B 15 -2.853 4.688 -13.981 1.00 25.00 O ATOM 532 CB LEU B 15 -1.034 2.606 -12.192 1.00 25.00 C ATOM 533 CG LEU B 15 -0.945 3.329 -10.829 1.00 25.00 C ATOM 534 CD1 LEU B 15 0.470 3.157 -10.292 1.00 25.00 C ATOM 535 CD2 LEU B 15 -1.321 4.810 -10.880 1.00 25.00 C ATOM 0 H LEU B 15 -1.994 0.552 -13.130 1.00 25.00 H new ATOM 0 HA LEU B 15 -3.155 2.963 -12.168 1.00 25.00 H new ATOM 0 HB2 LEU B 15 -0.716 1.573 -12.052 1.00 25.00 H new ATOM 0 HB3 LEU B 15 -0.320 3.070 -12.872 1.00 25.00 H new ATOM 0 HG LEU B 15 -1.681 2.873 -10.167 1.00 25.00 H new ATOM 0 HD11 LEU B 15 0.557 3.660 -9.329 1.00 25.00 H new ATOM 0 HD12 LEU B 15 0.686 2.096 -10.168 1.00 25.00 H new ATOM 0 HD13 LEU B 15 1.181 3.592 -10.994 1.00 25.00 H new ATOM 0 HD21 LEU B 15 -1.232 5.242 -9.883 1.00 25.00 H new ATOM 0 HD22 LEU B 15 -0.651 5.332 -11.563 1.00 25.00 H new ATOM 0 HD23 LEU B 15 -2.348 4.913 -11.230 1.00 25.00 H new ATOM 547 N TYR B 16 -2.047 3.037 -15.258 1.00 25.00 N ATOM 548 CA TYR B 16 -2.145 3.829 -16.476 1.00 25.00 C ATOM 549 C TYR B 16 -3.609 4.064 -16.854 1.00 25.00 C ATOM 550 O TYR B 16 -3.987 5.176 -17.217 1.00 25.00 O ATOM 551 CB TYR B 16 -1.447 3.126 -17.653 1.00 25.00 C ATOM 552 CG TYR B 16 -1.789 3.785 -18.975 1.00 25.00 C ATOM 553 CD1 TYR B 16 -1.147 4.966 -19.375 1.00 25.00 C ATOM 554 CD2 TYR B 16 -2.778 3.229 -19.821 1.00 25.00 C ATOM 555 CE1 TYR B 16 -1.489 5.602 -20.614 1.00 25.00 C ATOM 556 CE2 TYR B 16 -3.118 3.856 -21.052 1.00 25.00 C ATOM 557 CZ TYR B 16 -2.465 5.035 -21.437 1.00 25.00 C ATOM 558 OH TYR B 16 -2.792 5.631 -22.625 1.00 25.00 O ATOM 0 H TYR B 16 -1.672 2.097 -15.386 1.00 25.00 H new ATOM 0 HA TYR B 16 -1.655 4.782 -16.278 1.00 25.00 H new ATOM 0 HB2 TYR B 16 -0.368 3.148 -17.503 1.00 25.00 H new ATOM 0 HB3 TYR B 16 -1.744 2.078 -17.680 1.00 25.00 H new ATOM 0 HD1 TYR B 16 -0.387 5.401 -18.743 1.00 25.00 H new ATOM 0 HD2 TYR B 16 -3.280 2.319 -19.529 1.00 25.00 H new ATOM 0 HE1 TYR B 16 -0.994 6.515 -20.910 1.00 25.00 H new ATOM 0 HE2 TYR B 16 -3.877 3.425 -21.688 1.00 25.00 H new ATOM 0 HH TYR B 16 -3.487 5.106 -23.074 1.00 25.00 H new ATOM 568 N LEU B 17 -4.439 3.034 -16.783 1.00 25.00 N ATOM 569 CA LEU B 17 -5.821 3.163 -17.226 1.00 25.00 C ATOM 570 C LEU B 17 -6.574 4.141 -16.327 1.00 25.00 C ATOM 571 O LEU B 17 -7.363 4.954 -16.784 1.00 25.00 O ATOM 572 CB LEU B 17 -6.523 1.796 -17.205 1.00 25.00 C ATOM 573 CG LEU B 17 -6.062 0.775 -18.260 1.00 25.00 C ATOM 574 CD1 LEU B 17 -6.555 -0.623 -17.903 1.00 25.00 C ATOM 575 CD2 LEU B 17 -6.541 1.126 -19.654 1.00 25.00 C ATOM 0 H LEU B 17 -4.186 2.112 -16.428 1.00 25.00 H new ATOM 0 HA LEU B 17 -5.819 3.543 -18.247 1.00 25.00 H new ATOM 0 HB2 LEU B 17 -6.383 1.355 -16.218 1.00 25.00 H new ATOM 0 HB3 LEU B 17 -7.593 1.959 -17.332 1.00 25.00 H new ATOM 0 HG LEU B 17 -4.972 0.800 -18.260 1.00 25.00 H new ATOM 0 HD11 LEU B 17 -6.219 -1.332 -18.660 1.00 25.00 H new ATOM 0 HD12 LEU B 17 -6.154 -0.913 -16.932 1.00 25.00 H new ATOM 0 HD13 LEU B 17 -7.644 -0.625 -17.861 1.00 25.00 H new ATOM 0 HD21 LEU B 17 -6.188 0.374 -20.360 1.00 25.00 H new ATOM 0 HD22 LEU B 17 -7.631 1.154 -19.668 1.00 25.00 H new ATOM 0 HD23 LEU B 17 -6.149 2.103 -19.938 1.00 25.00 H new ATOM 587 N VAL B 18 -6.316 4.075 -15.030 1.00 25.00 N ATOM 588 CA VAL B 18 -6.996 4.967 -14.082 1.00 25.00 C ATOM 589 C VAL B 18 -6.369 6.367 -13.961 1.00 25.00 C ATOM 590 O VAL B 18 -7.079 7.330 -13.732 1.00 25.00 O ATOM 591 CB VAL B 18 -7.109 4.288 -12.689 1.00 25.00 C ATOM 592 CG1 VAL B 18 -5.743 4.148 -12.011 1.00 25.00 C ATOM 593 CG2 VAL B 18 -8.062 5.016 -11.789 1.00 25.00 C ATOM 0 H VAL B 18 -5.652 3.426 -14.607 1.00 25.00 H new ATOM 0 HA VAL B 18 -7.991 5.135 -14.493 1.00 25.00 H new ATOM 0 HB VAL B 18 -7.505 3.288 -12.865 1.00 25.00 H new ATOM 0 HG11 VAL B 18 -5.866 3.669 -11.040 1.00 25.00 H new ATOM 0 HG12 VAL B 18 -5.088 3.540 -12.635 1.00 25.00 H new ATOM 0 HG13 VAL B 18 -5.301 5.135 -11.875 1.00 25.00 H new ATOM 0 HG21 VAL B 18 -8.112 4.509 -10.825 1.00 25.00 H new ATOM 0 HG22 VAL B 18 -7.715 6.039 -11.643 1.00 25.00 H new ATOM 0 HG23 VAL B 18 -9.053 5.030 -12.243 1.00 25.00 H new ATOM 603 N CYS B 19 -5.058 6.478 -14.108 1.00 25.00 N ATOM 604 CA CYS B 19 -4.365 7.765 -13.896 1.00 25.00 C ATOM 605 C CYS B 19 -3.526 8.283 -15.070 1.00 25.00 C ATOM 606 O CYS B 19 -3.455 9.482 -15.302 1.00 25.00 O ATOM 607 CB CYS B 19 -3.483 7.679 -12.654 1.00 25.00 C ATOM 608 SG CYS B 19 -3.193 9.313 -11.913 1.00 25.00 S ATOM 0 H CYS B 19 -4.445 5.706 -14.371 1.00 25.00 H new ATOM 0 HA CYS B 19 -5.171 8.490 -13.779 1.00 25.00 H new ATOM 0 HB2 CYS B 19 -3.954 7.026 -11.919 1.00 25.00 H new ATOM 0 HB3 CYS B 19 -2.528 7.226 -12.918 1.00 25.00 H new ATOM 0 HG CYS B 19 -2.441 9.185 -10.861 1.00 25.00 H new ATOM 613 N GLY B 20 -2.909 7.385 -15.829 1.00 25.00 N ATOM 614 CA GLY B 20 -2.106 7.814 -16.967 1.00 25.00 C ATOM 615 C GLY B 20 -2.960 8.483 -18.028 1.00 25.00 C ATOM 616 O GLY B 20 -2.498 9.372 -18.734 1.00 25.00 O ATOM 0 H GLY B 20 -2.947 6.376 -15.682 1.00 25.00 H new ATOM 0 HA2 GLY B 20 -1.335 8.506 -16.629 1.00 25.00 H new ATOM 0 HA3 GLY B 20 -1.595 6.953 -17.399 1.00 25.00 H new