USER MOD reduce.3.24.130724 H: found=0, std=0, add=361, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 361 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 6 SER OG : rot -97:sc= -0.0105 USER MOD Set 1.2: B 4 GLN : amide:sc= -5.36! C(o=-19!,f=-21!) USER MOD Set 1.3: B 5 HIS :FLIP no HD1:sc= -13.9! C(o=-20!,f=-19!) USER MOD Single : A 5 GLN : amide:sc= -0.372 K(o=-0.37,f=-3.2!) USER MOD Single : A 8 THR OG1 : rot 37:sc= 0.945 USER MOD Single : A 9 SER OG : rot -54:sc= -0.0285 USER MOD Single : A 11 SER OG : rot 180:sc= 0.0356 USER MOD Single : A 12 SER OG : rot -50:sc= -2.46 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.216 K(o=-0.22,f=-2!) USER MOD Single : A 18 ASN : amide:sc= -9.33! C(o=-9.3!,f=-19!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -2.44! C(o=-2.4!,f=-10!) USER MOD Single : B 1 PHE N :NH3+ -172:sc= -5.87! (180deg=-6.21!) USER MOD Single : B 3 ASN : amide:sc= -9.11! C(o=-9.1!,f=-11!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot -141:sc= 0.18 USER MOD Single : B 27 THR OG1 : rot 180:sc= 0 USER MOD Single : B 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -7.072 3.871 8.183 1.00 0.00 N ATOM 11 CA ILE A 2 -5.675 4.283 7.868 1.00 0.00 C ATOM 12 C ILE A 2 -5.533 4.469 6.357 1.00 0.00 C ATOM 13 O ILE A 2 -5.274 3.532 5.631 1.00 0.00 O ATOM 14 CB ILE A 2 -4.702 3.205 8.344 1.00 0.00 C ATOM 15 CG1 ILE A 2 -5.052 2.805 9.780 1.00 0.00 C ATOM 16 CG2 ILE A 2 -3.276 3.754 8.302 1.00 0.00 C ATOM 17 CD1 ILE A 2 -5.224 4.064 10.631 1.00 0.00 C ATOM 0 HA ILE A 2 -5.448 5.221 8.375 1.00 0.00 H new ATOM 0 HB ILE A 2 -4.775 2.333 7.694 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -5.970 2.217 9.792 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -4.265 2.176 10.196 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -2.580 2.986 8.641 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -3.027 4.043 7.281 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -3.202 4.624 8.954 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -5.473 3.781 11.654 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -4.295 4.634 10.629 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -6.026 4.675 10.218 1.00 0.00 H new ATOM 29 N VAL A 3 -5.703 5.676 5.885 1.00 0.00 N ATOM 30 CA VAL A 3 -5.583 5.940 4.420 1.00 0.00 C ATOM 31 C VAL A 3 -6.251 7.281 4.086 1.00 0.00 C ATOM 32 O VAL A 3 -5.986 7.872 3.059 1.00 0.00 O ATOM 33 CB VAL A 3 -6.260 4.811 3.635 1.00 0.00 C ATOM 34 CG1 VAL A 3 -7.589 4.459 4.299 1.00 0.00 C ATOM 35 CG2 VAL A 3 -6.515 5.256 2.191 1.00 0.00 C ATOM 0 H VAL A 3 -5.921 6.494 6.454 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.530 5.984 4.144 1.00 0.00 H new ATOM 0 HB VAL A 3 -5.608 3.938 3.630 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -8.072 3.656 3.742 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -7.409 4.133 5.323 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -8.236 5.336 4.306 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -6.996 4.447 1.641 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -7.163 6.132 2.189 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -5.567 5.505 1.714 1.00 0.00 H new ATOM 45 N GLU A 4 -7.113 7.767 4.943 1.00 0.00 N ATOM 46 CA GLU A 4 -7.789 9.069 4.670 1.00 0.00 C ATOM 47 C GLU A 4 -6.754 10.116 4.244 1.00 0.00 C ATOM 48 O GLU A 4 -7.079 11.103 3.615 1.00 0.00 O ATOM 49 CB GLU A 4 -8.509 9.544 5.935 1.00 0.00 C ATOM 50 CG GLU A 4 -7.546 9.490 7.124 1.00 0.00 C ATOM 51 CD GLU A 4 -8.320 9.728 8.423 1.00 0.00 C ATOM 52 OE1 GLU A 4 -9.185 8.924 8.730 1.00 0.00 O ATOM 53 OE2 GLU A 4 -8.034 10.710 9.089 1.00 0.00 O ATOM 0 H GLU A 4 -7.377 7.317 5.820 1.00 0.00 H new ATOM 0 HA GLU A 4 -8.513 8.936 3.866 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -8.876 10.561 5.797 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -9.378 8.915 6.129 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.048 8.521 7.158 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.768 10.244 7.009 1.00 0.00 H new ATOM 60 N GLN A 5 -5.512 9.909 4.581 1.00 0.00 N ATOM 61 CA GLN A 5 -4.457 10.890 4.191 1.00 0.00 C ATOM 62 C GLN A 5 -4.119 10.695 2.707 1.00 0.00 C ATOM 63 O GLN A 5 -4.993 10.454 1.897 1.00 0.00 O ATOM 64 CB GLN A 5 -3.210 10.657 5.047 1.00 0.00 C ATOM 65 CG GLN A 5 -2.505 11.992 5.300 1.00 0.00 C ATOM 66 CD GLN A 5 -2.965 12.563 6.642 1.00 0.00 C ATOM 67 OE1 GLN A 5 -3.529 11.857 7.453 1.00 0.00 O ATOM 68 NE2 GLN A 5 -2.748 13.822 6.913 1.00 0.00 N ATOM 0 H GLN A 5 -5.180 9.103 5.110 1.00 0.00 H new ATOM 0 HA GLN A 5 -4.814 11.908 4.350 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -3.488 10.196 5.995 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -2.534 9.967 4.542 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -1.424 11.850 5.304 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -2.732 12.693 4.497 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -2.274 14.416 6.232 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -3.052 14.211 7.805 1.00 0.00 H new ATOM 77 N SER A 6 -2.865 10.773 2.339 1.00 0.00 N ATOM 78 CA SER A 6 -2.500 10.566 0.917 1.00 0.00 C ATOM 79 C SER A 6 -2.231 9.083 0.707 1.00 0.00 C ATOM 80 O SER A 6 -1.870 8.648 -0.370 1.00 0.00 O ATOM 81 CB SER A 6 -1.250 11.380 0.606 1.00 0.00 C ATOM 82 OG SER A 6 -1.476 12.730 0.989 1.00 0.00 O ATOM 0 H SER A 6 -2.084 10.971 2.965 1.00 0.00 H new ATOM 0 HA SER A 6 -3.305 10.888 0.256 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.392 10.974 1.142 1.00 0.00 H new ATOM 0 HB3 SER A 6 -1.017 11.323 -0.457 1.00 0.00 H new ATOM 0 HG SER A 6 -1.754 13.250 0.206 1.00 0.00 H new ATOM 88 N CYS A 7 -2.402 8.297 1.742 1.00 0.00 N ATOM 89 CA CYS A 7 -2.151 6.847 1.606 1.00 0.00 C ATOM 90 C CYS A 7 -0.651 6.637 1.429 1.00 0.00 C ATOM 91 O CYS A 7 -0.204 5.546 1.164 1.00 0.00 O ATOM 92 CB CYS A 7 -2.864 6.366 0.359 1.00 0.00 C ATOM 93 SG CYS A 7 -3.724 4.814 0.689 1.00 0.00 S ATOM 0 H CYS A 7 -2.703 8.604 2.667 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.506 6.303 2.482 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.576 7.121 0.025 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.145 6.227 -0.448 1.00 0.00 H new ATOM 98 N THR A 8 0.106 7.701 1.564 1.00 0.00 N ATOM 99 CA THR A 8 1.585 7.667 1.399 1.00 0.00 C ATOM 100 C THR A 8 2.086 6.324 0.868 1.00 0.00 C ATOM 101 O THR A 8 2.077 5.327 1.561 1.00 0.00 O ATOM 102 CB THR A 8 2.231 7.965 2.741 1.00 0.00 C ATOM 103 OG1 THR A 8 1.869 6.961 3.678 1.00 0.00 O ATOM 104 CG2 THR A 8 1.727 9.322 3.209 1.00 0.00 C ATOM 0 H THR A 8 -0.262 8.625 1.791 1.00 0.00 H new ATOM 0 HA THR A 8 1.860 8.420 0.660 1.00 0.00 H new ATOM 0 HB THR A 8 3.317 7.977 2.651 1.00 0.00 H new ATOM 0 HG1 THR A 8 1.830 6.092 3.227 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.175 9.564 4.173 1.00 0.00 H new ATOM 0 HG22 THR A 8 2.002 10.084 2.480 1.00 0.00 H new ATOM 0 HG23 THR A 8 0.642 9.292 3.310 1.00 0.00 H new ATOM 112 N SER A 9 2.552 6.303 -0.347 1.00 0.00 N ATOM 113 CA SER A 9 3.092 5.042 -0.923 1.00 0.00 C ATOM 114 C SER A 9 4.607 5.144 -0.885 1.00 0.00 C ATOM 115 O SER A 9 5.310 4.551 -1.675 1.00 0.00 O ATOM 116 CB SER A 9 2.626 4.866 -2.368 1.00 0.00 C ATOM 117 OG SER A 9 2.704 3.490 -2.717 1.00 0.00 O ATOM 0 H SER A 9 2.582 7.110 -0.970 1.00 0.00 H new ATOM 0 HA SER A 9 2.738 4.184 -0.351 1.00 0.00 H new ATOM 0 HB2 SER A 9 1.603 5.225 -2.480 1.00 0.00 H new ATOM 0 HB3 SER A 9 3.247 5.460 -3.039 1.00 0.00 H new ATOM 0 HG SER A 9 3.611 3.160 -2.545 1.00 0.00 H new ATOM 123 N ILE A 10 5.108 5.916 0.035 1.00 0.00 N ATOM 124 CA ILE A 10 6.578 6.089 0.153 1.00 0.00 C ATOM 125 C ILE A 10 7.025 5.424 1.449 1.00 0.00 C ATOM 126 O ILE A 10 7.879 4.559 1.459 1.00 0.00 O ATOM 127 CB ILE A 10 6.889 7.589 0.198 1.00 0.00 C ATOM 128 CG1 ILE A 10 6.545 8.229 -1.154 1.00 0.00 C ATOM 129 CG2 ILE A 10 8.365 7.813 0.515 1.00 0.00 C ATOM 130 CD1 ILE A 10 7.677 7.979 -2.156 1.00 0.00 C ATOM 0 H ILE A 10 4.557 6.439 0.716 1.00 0.00 H new ATOM 0 HA ILE A 10 7.099 5.639 -0.692 1.00 0.00 H new ATOM 0 HB ILE A 10 6.287 8.051 0.981 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.612 7.813 -1.535 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.389 9.301 -1.029 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.573 8.883 0.544 1.00 0.00 H new ATOM 0 HG22 ILE A 10 8.600 7.371 1.483 1.00 0.00 H new ATOM 0 HG23 ILE A 10 8.978 7.345 -0.256 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.424 8.437 -3.112 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.601 8.416 -1.778 1.00 0.00 H new ATOM 0 HD13 ILE A 10 7.812 6.906 -2.292 1.00 0.00 H new ATOM 142 N SER A 11 6.420 5.800 2.536 1.00 0.00 N ATOM 143 CA SER A 11 6.760 5.175 3.837 1.00 0.00 C ATOM 144 C SER A 11 5.640 4.196 4.165 1.00 0.00 C ATOM 145 O SER A 11 5.120 4.167 5.264 1.00 0.00 O ATOM 146 CB SER A 11 6.844 6.250 4.922 1.00 0.00 C ATOM 147 OG SER A 11 5.812 7.209 4.717 1.00 0.00 O ATOM 0 H SER A 11 5.698 6.520 2.578 1.00 0.00 H new ATOM 0 HA SER A 11 7.722 4.666 3.787 1.00 0.00 H new ATOM 0 HB2 SER A 11 6.743 5.796 5.908 1.00 0.00 H new ATOM 0 HB3 SER A 11 7.819 6.737 4.893 1.00 0.00 H new ATOM 0 HG SER A 11 5.863 7.898 5.412 1.00 0.00 H new ATOM 153 N SER A 12 5.244 3.409 3.200 1.00 0.00 N ATOM 154 CA SER A 12 4.138 2.452 3.433 1.00 0.00 C ATOM 155 C SER A 12 4.439 1.109 2.768 1.00 0.00 C ATOM 156 O SER A 12 4.191 0.100 3.352 1.00 0.00 O ATOM 157 CB SER A 12 2.841 3.026 2.868 1.00 0.00 C ATOM 158 OG SER A 12 2.843 2.885 1.455 1.00 0.00 O ATOM 0 H SER A 12 5.643 3.392 2.261 1.00 0.00 H new ATOM 0 HA SER A 12 4.033 2.292 4.506 1.00 0.00 H new ATOM 0 HB2 SER A 12 1.983 2.507 3.296 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.746 4.077 3.140 1.00 0.00 H new ATOM 0 HG SER A 12 3.686 3.231 1.093 1.00 0.00 H new ATOM 164 N LEU A 13 4.948 1.086 1.552 1.00 0.00 N ATOM 165 CA LEU A 13 5.243 -0.239 0.867 1.00 0.00 C ATOM 166 C LEU A 13 5.702 -1.280 1.897 1.00 0.00 C ATOM 167 O LEU A 13 4.959 -2.167 2.253 1.00 0.00 O ATOM 168 CB LEU A 13 6.313 -0.143 -0.258 1.00 0.00 C ATOM 169 CG LEU A 13 6.912 1.239 -0.394 1.00 0.00 C ATOM 170 CD1 LEU A 13 5.867 2.185 -0.967 1.00 0.00 C ATOM 171 CD2 LEU A 13 7.385 1.708 0.966 1.00 0.00 C ATOM 0 H LEU A 13 5.173 1.915 1.002 1.00 0.00 H new ATOM 0 HA LEU A 13 4.307 -0.540 0.397 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.110 -0.859 -0.055 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.860 -0.431 -1.207 1.00 0.00 H new ATOM 0 HG LEU A 13 7.766 1.219 -1.071 1.00 0.00 H new ATOM 0 HD11 LEU A 13 6.295 3.183 -1.067 1.00 0.00 H new ATOM 0 HD12 LEU A 13 5.550 1.827 -1.946 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.007 2.224 -0.299 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.818 2.704 0.877 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.540 1.740 1.654 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.137 1.018 1.348 1.00 0.00 H new ATOM 183 N TYR A 14 6.918 -1.208 2.365 1.00 0.00 N ATOM 184 CA TYR A 14 7.379 -2.218 3.366 1.00 0.00 C ATOM 185 C TYR A 14 6.285 -2.379 4.419 1.00 0.00 C ATOM 186 O TYR A 14 6.046 -3.456 4.925 1.00 0.00 O ATOM 187 CB TYR A 14 8.680 -1.753 4.028 1.00 0.00 C ATOM 188 CG TYR A 14 9.431 -2.952 4.564 1.00 0.00 C ATOM 189 CD1 TYR A 14 9.575 -4.100 3.775 1.00 0.00 C ATOM 190 CD2 TYR A 14 9.987 -2.914 5.851 1.00 0.00 C ATOM 191 CE1 TYR A 14 10.272 -5.211 4.271 1.00 0.00 C ATOM 192 CE2 TYR A 14 10.684 -4.024 6.348 1.00 0.00 C ATOM 193 CZ TYR A 14 10.827 -5.172 5.557 1.00 0.00 C ATOM 194 OH TYR A 14 11.512 -6.267 6.046 1.00 0.00 O ATOM 0 H TYR A 14 7.607 -0.503 2.103 1.00 0.00 H new ATOM 0 HA TYR A 14 7.571 -3.171 2.873 1.00 0.00 H new ATOM 0 HB2 TYR A 14 9.297 -1.218 3.306 1.00 0.00 H new ATOM 0 HB3 TYR A 14 8.460 -1.057 4.837 1.00 0.00 H new ATOM 0 HD1 TYR A 14 9.149 -4.130 2.783 1.00 0.00 H new ATOM 0 HD2 TYR A 14 9.878 -2.029 6.460 1.00 0.00 H new ATOM 0 HE1 TYR A 14 10.381 -6.096 3.662 1.00 0.00 H new ATOM 0 HE2 TYR A 14 11.111 -3.995 7.340 1.00 0.00 H new ATOM 0 HH TYR A 14 11.833 -6.074 6.951 1.00 0.00 H new ATOM 204 N GLN A 15 5.607 -1.309 4.730 1.00 0.00 N ATOM 205 CA GLN A 15 4.493 -1.384 5.726 1.00 0.00 C ATOM 206 C GLN A 15 3.365 -2.233 5.127 1.00 0.00 C ATOM 207 O GLN A 15 2.738 -3.022 5.801 1.00 0.00 O ATOM 208 CB GLN A 15 3.979 0.023 6.029 1.00 0.00 C ATOM 209 CG GLN A 15 3.201 0.009 7.344 1.00 0.00 C ATOM 210 CD GLN A 15 2.205 1.169 7.356 1.00 0.00 C ATOM 211 OE1 GLN A 15 1.692 1.556 6.325 1.00 0.00 O ATOM 212 NE2 GLN A 15 1.910 1.748 8.488 1.00 0.00 N ATOM 0 H GLN A 15 5.774 -0.382 4.338 1.00 0.00 H new ATOM 0 HA GLN A 15 4.847 -1.835 6.653 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.814 0.720 6.096 1.00 0.00 H new ATOM 0 HB3 GLN A 15 3.338 0.370 5.219 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.674 -0.938 7.458 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.887 0.095 8.186 1.00 0.00 H new ATOM 0 HE21 GLN A 15 2.340 1.424 9.354 1.00 0.00 H new ATOM 0 HE22 GLN A 15 1.249 2.525 8.507 1.00 0.00 H new ATOM 221 N LEU A 16 3.145 -2.095 3.845 1.00 0.00 N ATOM 222 CA LEU A 16 2.112 -2.895 3.133 1.00 0.00 C ATOM 223 C LEU A 16 2.590 -4.353 3.064 1.00 0.00 C ATOM 224 O LEU A 16 1.931 -5.198 2.496 1.00 0.00 O ATOM 225 CB LEU A 16 1.930 -2.365 1.693 1.00 0.00 C ATOM 226 CG LEU A 16 1.079 -1.078 1.666 1.00 0.00 C ATOM 227 CD1 LEU A 16 1.996 0.115 1.551 1.00 0.00 C ATOM 228 CD2 LEU A 16 0.167 -1.052 0.437 1.00 0.00 C ATOM 0 H LEU A 16 3.654 -1.442 3.249 1.00 0.00 H new ATOM 0 HA LEU A 16 1.164 -2.822 3.665 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.907 -2.166 1.252 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.453 -3.130 1.080 1.00 0.00 H new ATOM 0 HG LEU A 16 0.483 -1.050 2.578 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.403 1.029 1.531 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.671 0.139 2.406 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.577 0.040 0.632 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.423 -0.135 0.441 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.774 -1.089 -0.467 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -0.501 -1.913 0.461 1.00 0.00 H new ATOM 240 N GLU A 17 3.738 -4.653 3.633 1.00 0.00 N ATOM 241 CA GLU A 17 4.247 -6.053 3.611 1.00 0.00 C ATOM 242 C GLU A 17 3.339 -6.900 4.495 1.00 0.00 C ATOM 243 O GLU A 17 3.233 -8.097 4.335 1.00 0.00 O ATOM 244 CB GLU A 17 5.679 -6.098 4.150 1.00 0.00 C ATOM 245 CG GLU A 17 6.333 -7.422 3.749 1.00 0.00 C ATOM 246 CD GLU A 17 6.897 -8.115 4.991 1.00 0.00 C ATOM 247 OE1 GLU A 17 6.211 -8.130 6.000 1.00 0.00 O ATOM 248 OE2 GLU A 17 8.005 -8.620 4.912 1.00 0.00 O ATOM 0 H GLU A 17 4.340 -3.983 4.111 1.00 0.00 H new ATOM 0 HA GLU A 17 4.249 -6.435 2.590 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.254 -5.261 3.754 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.674 -5.996 5.235 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.602 -8.067 3.261 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.130 -7.241 3.028 1.00 0.00 H new ATOM 255 N ASN A 18 2.653 -6.276 5.412 1.00 0.00 N ATOM 256 CA ASN A 18 1.716 -7.043 6.273 1.00 0.00 C ATOM 257 C ASN A 18 0.388 -7.164 5.526 1.00 0.00 C ATOM 258 O ASN A 18 -0.588 -7.684 6.031 1.00 0.00 O ATOM 259 CB ASN A 18 1.519 -6.332 7.616 1.00 0.00 C ATOM 260 CG ASN A 18 1.178 -4.863 7.378 1.00 0.00 C ATOM 261 OD1 ASN A 18 0.996 -4.449 6.255 1.00 0.00 O ATOM 262 ND2 ASN A 18 1.086 -4.051 8.395 1.00 0.00 N ATOM 0 H ASN A 18 2.701 -5.275 5.600 1.00 0.00 H new ATOM 0 HA ASN A 18 2.119 -8.034 6.484 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.720 -6.814 8.179 1.00 0.00 H new ATOM 0 HB3 ASN A 18 2.425 -6.412 8.217 1.00 0.00 H new ATOM 0 HD21 ASN A 18 0.861 -3.068 8.244 1.00 0.00 H new ATOM 0 HD22 ASN A 18 1.239 -4.399 9.341 1.00 0.00 H new ATOM 269 N TYR A 19 0.367 -6.693 4.307 1.00 0.00 N ATOM 270 CA TYR A 19 -0.853 -6.771 3.472 1.00 0.00 C ATOM 271 C TYR A 19 -0.744 -7.992 2.550 1.00 0.00 C ATOM 272 O TYR A 19 -1.665 -8.321 1.830 1.00 0.00 O ATOM 273 CB TYR A 19 -0.973 -5.481 2.647 1.00 0.00 C ATOM 274 CG TYR A 19 -1.069 -4.282 3.577 1.00 0.00 C ATOM 275 CD1 TYR A 19 -1.181 -4.468 4.963 1.00 0.00 C ATOM 276 CD2 TYR A 19 -1.060 -2.980 3.052 1.00 0.00 C ATOM 277 CE1 TYR A 19 -1.279 -3.364 5.817 1.00 0.00 C ATOM 278 CE2 TYR A 19 -1.155 -1.876 3.909 1.00 0.00 C ATOM 279 CZ TYR A 19 -1.269 -2.068 5.291 1.00 0.00 C ATOM 280 OH TYR A 19 -1.363 -0.980 6.133 1.00 0.00 O ATOM 0 H TYR A 19 1.165 -6.249 3.852 1.00 0.00 H new ATOM 0 HA TYR A 19 -1.741 -6.876 4.096 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -0.109 -5.376 1.991 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -1.854 -5.528 2.007 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -1.192 -5.467 5.372 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -0.980 -2.829 1.986 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.362 -3.513 6.883 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.140 -0.875 3.503 1.00 0.00 H new ATOM 0 HH TYR A 19 -1.340 -0.155 5.605 1.00 0.00 H new ATOM 290 N CYS A 20 0.374 -8.682 2.581 1.00 0.00 N ATOM 291 CA CYS A 20 0.526 -9.892 1.721 1.00 0.00 C ATOM 292 C CYS A 20 -0.380 -10.996 2.270 1.00 0.00 C ATOM 293 O CYS A 20 -0.383 -11.270 3.454 1.00 0.00 O ATOM 294 CB CYS A 20 1.983 -10.380 1.736 1.00 0.00 C ATOM 295 SG CYS A 20 3.108 -8.968 1.779 1.00 0.00 S ATOM 0 H CYS A 20 1.181 -8.458 3.163 1.00 0.00 H new ATOM 0 HA CYS A 20 0.250 -9.644 0.696 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.153 -11.017 2.604 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.181 -10.986 0.852 1.00 0.00 H new ATOM 300 N ASN A 21 -1.156 -11.625 1.429 1.00 0.00 N ATOM 301 CA ASN A 21 -2.066 -12.703 1.922 1.00 0.00 C ATOM 302 C ASN A 21 -1.320 -13.588 2.923 1.00 0.00 C ATOM 303 O ASN A 21 -0.386 -14.257 2.513 1.00 0.00 O ATOM 304 CB ASN A 21 -2.567 -13.566 0.754 1.00 0.00 C ATOM 305 CG ASN A 21 -1.631 -13.432 -0.451 1.00 0.00 C ATOM 306 OD1 ASN A 21 -2.011 -12.894 -1.472 1.00 0.00 O ATOM 307 ND2 ASN A 21 -0.416 -13.902 -0.376 1.00 0.00 N ATOM 308 OXT ASN A 21 -1.696 -13.581 4.083 1.00 0.00 O ATOM 0 H ASN A 21 -1.201 -11.442 0.427 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.923 -12.237 2.407 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -2.624 -14.610 1.063 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -3.575 -13.261 0.475 1.00 0.00 H new ATOM 0 HD21 ASN A 21 0.214 -13.818 -1.174 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -0.096 -14.354 0.481 1.00 0.00 H new ATOM 316 N PHE B 1 7.395 5.093 -3.064 1.00 0.00 N ATOM 317 CA PHE B 1 8.645 5.531 -3.748 1.00 0.00 C ATOM 318 C PHE B 1 8.293 6.391 -4.966 1.00 0.00 C ATOM 319 O PHE B 1 9.157 6.795 -5.719 1.00 0.00 O ATOM 320 CB PHE B 1 9.429 4.302 -4.203 1.00 0.00 C ATOM 321 CG PHE B 1 10.294 3.806 -3.070 1.00 0.00 C ATOM 322 CD1 PHE B 1 11.388 4.568 -2.636 1.00 0.00 C ATOM 323 CD2 PHE B 1 10.004 2.583 -2.455 1.00 0.00 C ATOM 324 CE1 PHE B 1 12.191 4.103 -1.585 1.00 0.00 C ATOM 325 CE2 PHE B 1 10.807 2.118 -1.406 1.00 0.00 C ATOM 326 CZ PHE B 1 11.900 2.878 -0.970 1.00 0.00 C ATOM 0 H1 PHE B 1 7.636 4.626 -2.166 1.00 0.00 H new ATOM 0 H2 PHE B 1 6.795 5.921 -2.874 1.00 0.00 H new ATOM 0 H3 PHE B 1 6.881 4.426 -3.674 1.00 0.00 H new ATOM 0 HA PHE B 1 9.250 6.117 -3.056 1.00 0.00 H new ATOM 0 HB2 PHE B 1 8.743 3.517 -4.520 1.00 0.00 H new ATOM 0 HB3 PHE B 1 10.048 4.552 -5.065 1.00 0.00 H new ATOM 0 HD1 PHE B 1 11.612 5.512 -3.111 1.00 0.00 H new ATOM 0 HD2 PHE B 1 9.160 1.997 -2.789 1.00 0.00 H new ATOM 0 HE1 PHE B 1 13.034 4.689 -1.249 1.00 0.00 H new ATOM 0 HE2 PHE B 1 10.583 1.173 -0.933 1.00 0.00 H new ATOM 0 HZ PHE B 1 12.518 2.520 -0.160 1.00 0.00 H new ATOM 338 N VAL B 2 7.032 6.674 -5.165 1.00 0.00 N ATOM 339 CA VAL B 2 6.627 7.508 -6.332 1.00 0.00 C ATOM 340 C VAL B 2 5.731 8.654 -5.854 1.00 0.00 C ATOM 341 O VAL B 2 4.533 8.607 -6.015 1.00 0.00 O ATOM 342 CB VAL B 2 5.852 6.647 -7.332 1.00 0.00 C ATOM 343 CG1 VAL B 2 4.666 5.988 -6.624 1.00 0.00 C ATOM 344 CG2 VAL B 2 5.334 7.531 -8.469 1.00 0.00 C ATOM 0 H VAL B 2 6.266 6.363 -4.568 1.00 0.00 H new ATOM 0 HA VAL B 2 7.518 7.914 -6.812 1.00 0.00 H new ATOM 0 HB VAL B 2 6.510 5.878 -7.737 1.00 0.00 H new ATOM 0 HG11 VAL B 2 4.113 5.374 -7.335 1.00 0.00 H new ATOM 0 HG12 VAL B 2 5.031 5.361 -5.810 1.00 0.00 H new ATOM 0 HG13 VAL B 2 4.009 6.759 -6.222 1.00 0.00 H new ATOM 0 HG21 VAL B 2 4.782 6.920 -9.183 1.00 0.00 H new ATOM 0 HG22 VAL B 2 4.675 8.298 -8.062 1.00 0.00 H new ATOM 0 HG23 VAL B 2 6.176 8.006 -8.973 1.00 0.00 H new ATOM 354 N ASN B 3 6.317 9.675 -5.270 1.00 0.00 N ATOM 355 CA ASN B 3 5.533 10.854 -4.764 1.00 0.00 C ATOM 356 C ASN B 3 4.337 10.405 -3.914 1.00 0.00 C ATOM 357 O ASN B 3 3.497 9.649 -4.340 1.00 0.00 O ATOM 358 CB ASN B 3 5.052 11.718 -5.939 1.00 0.00 C ATOM 359 CG ASN B 3 4.036 10.954 -6.791 1.00 0.00 C ATOM 360 OD1 ASN B 3 2.937 10.681 -6.351 1.00 0.00 O ATOM 361 ND2 ASN B 3 4.360 10.599 -8.005 1.00 0.00 N ATOM 0 H ASN B 3 7.324 9.743 -5.119 1.00 0.00 H new ATOM 0 HA ASN B 3 6.193 11.448 -4.131 1.00 0.00 H new ATOM 0 HB2 ASN B 3 4.601 12.636 -5.561 1.00 0.00 H new ATOM 0 HB3 ASN B 3 5.903 12.011 -6.554 1.00 0.00 H new ATOM 0 HD21 ASN B 3 3.690 10.092 -8.584 1.00 0.00 H new ATOM 0 HD22 ASN B 3 5.283 10.828 -8.374 1.00 0.00 H new ATOM 368 N GLN B 4 4.258 10.882 -2.705 1.00 0.00 N ATOM 369 CA GLN B 4 3.126 10.501 -1.810 1.00 0.00 C ATOM 370 C GLN B 4 1.785 10.781 -2.522 1.00 0.00 C ATOM 371 O GLN B 4 1.751 11.422 -3.552 1.00 0.00 O ATOM 372 CB GLN B 4 3.264 11.309 -0.516 1.00 0.00 C ATOM 373 CG GLN B 4 1.943 11.348 0.247 1.00 0.00 C ATOM 374 CD GLN B 4 2.192 11.943 1.637 1.00 0.00 C ATOM 375 OE1 GLN B 4 3.229 11.715 2.229 1.00 0.00 O ATOM 376 NE2 GLN B 4 1.286 12.704 2.182 1.00 0.00 N ATOM 0 H GLN B 4 4.934 11.525 -2.293 1.00 0.00 H new ATOM 0 HA GLN B 4 3.148 9.438 -1.572 1.00 0.00 H new ATOM 0 HB2 GLN B 4 4.038 10.868 0.112 1.00 0.00 H new ATOM 0 HB3 GLN B 4 3.584 12.325 -0.749 1.00 0.00 H new ATOM 0 HG2 GLN B 4 1.212 11.948 -0.295 1.00 0.00 H new ATOM 0 HG3 GLN B 4 1.528 10.344 0.335 1.00 0.00 H new ATOM 0 HE21 GLN B 4 0.416 12.896 1.686 1.00 0.00 H new ATOM 0 HE22 GLN B 4 1.447 13.108 3.105 1.00 0.00 H new ATOM 385 N HIS B 5 0.687 10.272 -1.998 1.00 0.00 N ATOM 386 CA HIS B 5 -0.647 10.468 -2.654 1.00 0.00 C ATOM 387 C HIS B 5 -0.824 9.441 -3.781 1.00 0.00 C ATOM 388 O HIS B 5 -0.976 9.803 -4.931 1.00 0.00 O ATOM 389 CB HIS B 5 -0.759 11.881 -3.245 1.00 0.00 C ATOM 390 CG HIS B 5 -0.277 12.913 -2.257 1.00 0.00 C ATOM 391 ND1 HIS B 5 -0.956 13.646 -1.324 1.00 0.00 N flip ATOM 392 CD2 HIS B 5 1.046 13.299 -2.200 1.00 0.00 C flip ATOM 393 CE1 HIS B 5 -0.068 14.489 -0.689 1.00 0.00 C flip ATOM 394 NE2 HIS B 5 1.132 14.242 -1.251 1.00 0.00 N flip ATOM 0 H HIS B 5 0.662 9.726 -1.137 1.00 0.00 H new ATOM 0 HA HIS B 5 -1.423 10.335 -1.900 1.00 0.00 H new ATOM 0 HB2 HIS B 5 -0.171 11.945 -4.161 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -1.795 12.086 -3.516 1.00 0.00 H new ATOM 0 HD2 HIS B 5 1.856 12.916 -2.803 1.00 0.00 H new ATOM 0 HE1 HIS B 5 -0.288 15.199 0.095 1.00 0.00 H new ATOM 0 HE2 HIS B 5 1.997 14.714 -0.987 1.00 0.00 H new ATOM 402 N LEU B 6 -0.783 8.163 -3.472 1.00 0.00 N ATOM 403 CA LEU B 6 -0.921 7.129 -4.552 1.00 0.00 C ATOM 404 C LEU B 6 -2.072 6.149 -4.245 1.00 0.00 C ATOM 405 O LEU B 6 -2.634 5.548 -5.151 1.00 0.00 O ATOM 406 CB LEU B 6 0.393 6.337 -4.666 1.00 0.00 C ATOM 407 CG LEU B 6 1.604 7.252 -4.475 1.00 0.00 C ATOM 408 CD1 LEU B 6 1.385 8.586 -5.195 1.00 0.00 C ATOM 409 CD2 LEU B 6 1.818 7.502 -2.989 1.00 0.00 C ATOM 0 H LEU B 6 -0.661 7.794 -2.529 1.00 0.00 H new ATOM 0 HA LEU B 6 -1.143 7.641 -5.488 1.00 0.00 H new ATOM 0 HB2 LEU B 6 0.410 5.545 -3.918 1.00 0.00 H new ATOM 0 HB3 LEU B 6 0.448 5.855 -5.642 1.00 0.00 H new ATOM 0 HG LEU B 6 2.484 6.767 -4.898 1.00 0.00 H new ATOM 0 HD11 LEU B 6 2.256 9.225 -5.049 1.00 0.00 H new ATOM 0 HD12 LEU B 6 1.242 8.405 -6.260 1.00 0.00 H new ATOM 0 HD13 LEU B 6 0.501 9.078 -4.789 1.00 0.00 H new ATOM 0 HD21 LEU B 6 2.681 8.154 -2.850 1.00 0.00 H new ATOM 0 HD22 LEU B 6 0.932 7.978 -2.569 1.00 0.00 H new ATOM 0 HD23 LEU B 6 1.995 6.553 -2.482 1.00 0.00 H new ATOM 421 N CYS B 7 -2.389 5.990 -2.976 1.00 0.00 N ATOM 422 CA CYS B 7 -3.479 5.053 -2.497 1.00 0.00 C ATOM 423 C CYS B 7 -3.993 4.110 -3.592 1.00 0.00 C ATOM 424 O CYS B 7 -3.273 3.717 -4.461 1.00 0.00 O ATOM 425 CB CYS B 7 -4.658 5.856 -1.948 1.00 0.00 C ATOM 426 SG CYS B 7 -5.330 4.975 -0.518 1.00 0.00 S ATOM 0 H CYS B 7 -1.921 6.489 -2.220 1.00 0.00 H new ATOM 0 HA CYS B 7 -3.029 4.438 -1.717 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -4.335 6.856 -1.660 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -5.424 5.977 -2.714 1.00 0.00 H new ATOM 431 N GLY B 8 -5.248 3.736 -3.522 1.00 0.00 N ATOM 432 CA GLY B 8 -5.856 2.811 -4.533 1.00 0.00 C ATOM 433 C GLY B 8 -4.806 1.929 -5.227 1.00 0.00 C ATOM 434 O GLY B 8 -3.886 1.423 -4.615 1.00 0.00 O ATOM 0 H GLY B 8 -5.891 4.039 -2.791 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -6.593 2.175 -4.043 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -6.388 3.396 -5.283 1.00 0.00 H new ATOM 438 N SER B 9 -4.983 1.729 -6.506 1.00 0.00 N ATOM 439 CA SER B 9 -4.070 0.865 -7.312 1.00 0.00 C ATOM 440 C SER B 9 -2.596 1.254 -7.166 1.00 0.00 C ATOM 441 O SER B 9 -1.736 0.550 -7.643 1.00 0.00 O ATOM 442 CB SER B 9 -4.463 0.965 -8.785 1.00 0.00 C ATOM 443 OG SER B 9 -5.835 0.622 -8.930 1.00 0.00 O ATOM 0 H SER B 9 -5.747 2.142 -7.042 1.00 0.00 H new ATOM 0 HA SER B 9 -4.176 -0.154 -6.939 1.00 0.00 H new ATOM 0 HB2 SER B 9 -4.289 1.976 -9.152 1.00 0.00 H new ATOM 0 HB3 SER B 9 -3.844 0.297 -9.384 1.00 0.00 H new ATOM 0 HG SER B 9 -6.090 0.687 -9.874 1.00 0.00 H new ATOM 449 N ASP B 10 -2.265 2.350 -6.546 1.00 0.00 N ATOM 450 CA ASP B 10 -0.818 2.675 -6.433 1.00 0.00 C ATOM 451 C ASP B 10 -0.255 2.084 -5.130 1.00 0.00 C ATOM 452 O ASP B 10 0.878 1.657 -5.073 1.00 0.00 O ATOM 453 CB ASP B 10 -0.631 4.178 -6.452 1.00 0.00 C ATOM 454 CG ASP B 10 -1.563 4.803 -7.490 1.00 0.00 C ATOM 455 OD1 ASP B 10 -2.766 4.702 -7.316 1.00 0.00 O ATOM 456 OD2 ASP B 10 -1.056 5.371 -8.443 1.00 0.00 O ATOM 0 H ASP B 10 -2.911 3.017 -6.124 1.00 0.00 H new ATOM 0 HA ASP B 10 -0.281 2.242 -7.277 1.00 0.00 H new ATOM 0 HB2 ASP B 10 -0.840 4.592 -5.466 1.00 0.00 H new ATOM 0 HB3 ASP B 10 0.405 4.422 -6.687 1.00 0.00 H new ATOM 461 N LEU B 11 -1.055 2.019 -4.100 1.00 0.00 N ATOM 462 CA LEU B 11 -0.603 1.414 -2.813 1.00 0.00 C ATOM 463 C LEU B 11 -0.736 -0.088 -2.970 1.00 0.00 C ATOM 464 O LEU B 11 -0.026 -0.860 -2.367 1.00 0.00 O ATOM 465 CB LEU B 11 -1.522 1.884 -1.682 1.00 0.00 C ATOM 466 CG LEU B 11 -1.013 3.210 -1.120 1.00 0.00 C ATOM 467 CD1 LEU B 11 0.186 2.938 -0.217 1.00 0.00 C ATOM 468 CD2 LEU B 11 -0.592 4.129 -2.271 1.00 0.00 C ATOM 0 H LEU B 11 -2.015 2.364 -4.095 1.00 0.00 H new ATOM 0 HA LEU B 11 0.422 1.702 -2.578 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -2.540 2.003 -2.053 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.556 1.133 -0.893 1.00 0.00 H new ATOM 0 HG LEU B 11 -1.803 3.695 -0.547 1.00 0.00 H new ATOM 0 HD11 LEU B 11 0.557 3.879 0.189 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -0.116 2.284 0.601 1.00 0.00 H new ATOM 0 HD13 LEU B 11 0.975 2.457 -0.795 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -0.229 5.074 -1.868 1.00 0.00 H new ATOM 0 HD22 LEU B 11 0.201 3.652 -2.846 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -1.448 4.316 -2.919 1.00 0.00 H new ATOM 480 N VAL B 12 -1.657 -0.487 -3.803 1.00 0.00 N ATOM 481 CA VAL B 12 -1.893 -1.927 -4.063 1.00 0.00 C ATOM 482 C VAL B 12 -0.922 -2.403 -5.149 1.00 0.00 C ATOM 483 O VAL B 12 -0.231 -3.386 -4.986 1.00 0.00 O ATOM 484 CB VAL B 12 -3.337 -2.098 -4.546 1.00 0.00 C ATOM 485 CG1 VAL B 12 -3.552 -3.530 -5.030 1.00 0.00 C ATOM 486 CG2 VAL B 12 -4.302 -1.806 -3.394 1.00 0.00 C ATOM 0 H VAL B 12 -2.267 0.143 -4.324 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.733 -2.513 -3.158 1.00 0.00 H new ATOM 0 HB VAL B 12 -3.524 -1.404 -5.366 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -4.580 -3.648 -5.373 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -2.869 -3.743 -5.852 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -3.361 -4.223 -4.211 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -5.329 -1.928 -3.739 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -4.110 -2.498 -2.574 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -4.155 -0.783 -3.047 1.00 0.00 H new ATOM 496 N GLU B 13 -0.858 -1.700 -6.252 1.00 0.00 N ATOM 497 CA GLU B 13 0.079 -2.101 -7.347 1.00 0.00 C ATOM 498 C GLU B 13 1.505 -1.934 -6.845 1.00 0.00 C ATOM 499 O GLU B 13 2.315 -2.842 -6.899 1.00 0.00 O ATOM 500 CB GLU B 13 -0.140 -1.214 -8.577 1.00 0.00 C ATOM 501 CG GLU B 13 0.774 -1.678 -9.715 1.00 0.00 C ATOM 502 CD GLU B 13 0.552 -0.792 -10.943 1.00 0.00 C ATOM 503 OE1 GLU B 13 0.009 0.288 -10.781 1.00 0.00 O ATOM 504 OE2 GLU B 13 0.931 -1.209 -12.026 1.00 0.00 O ATOM 0 H GLU B 13 -1.414 -0.866 -6.442 1.00 0.00 H new ATOM 0 HA GLU B 13 -0.103 -3.138 -7.628 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -1.182 -1.262 -8.892 1.00 0.00 H new ATOM 0 HB3 GLU B 13 0.070 -0.173 -8.330 1.00 0.00 H new ATOM 0 HG2 GLU B 13 1.817 -1.628 -9.401 1.00 0.00 H new ATOM 0 HG3 GLU B 13 0.565 -2.719 -9.962 1.00 0.00 H new ATOM 511 N ALA B 14 1.810 -0.787 -6.325 1.00 0.00 N ATOM 512 CA ALA B 14 3.169 -0.586 -5.778 1.00 0.00 C ATOM 513 C ALA B 14 3.375 -1.686 -4.754 1.00 0.00 C ATOM 514 O ALA B 14 4.477 -2.135 -4.505 1.00 0.00 O ATOM 515 CB ALA B 14 3.269 0.786 -5.107 1.00 0.00 C ATOM 0 H ALA B 14 1.183 0.014 -6.255 1.00 0.00 H new ATOM 0 HA ALA B 14 3.926 -0.623 -6.562 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.274 0.923 -4.708 1.00 0.00 H new ATOM 0 HB2 ALA B 14 3.060 1.565 -5.840 1.00 0.00 H new ATOM 0 HB3 ALA B 14 2.544 0.848 -4.295 1.00 0.00 H new ATOM 521 N LEU B 15 2.295 -2.147 -4.181 1.00 0.00 N ATOM 522 CA LEU B 15 2.394 -3.247 -3.198 1.00 0.00 C ATOM 523 C LEU B 15 2.861 -4.493 -3.946 1.00 0.00 C ATOM 524 O LEU B 15 3.689 -5.242 -3.493 1.00 0.00 O ATOM 525 CB LEU B 15 1.017 -3.554 -2.623 1.00 0.00 C ATOM 526 CG LEU B 15 1.113 -3.718 -1.115 1.00 0.00 C ATOM 527 CD1 LEU B 15 -0.267 -3.597 -0.516 1.00 0.00 C ATOM 528 CD2 LEU B 15 1.639 -5.096 -0.772 1.00 0.00 C ATOM 0 H LEU B 15 1.351 -1.804 -4.356 1.00 0.00 H new ATOM 0 HA LEU B 15 3.078 -2.965 -2.398 1.00 0.00 H new ATOM 0 HB2 LEU B 15 0.323 -2.749 -2.867 1.00 0.00 H new ATOM 0 HB3 LEU B 15 0.620 -4.464 -3.072 1.00 0.00 H new ATOM 0 HG LEU B 15 1.782 -2.952 -0.724 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -0.206 -3.714 0.566 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -0.682 -2.617 -0.752 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -0.912 -4.373 -0.929 1.00 0.00 H new ATOM 0 HD21 LEU B 15 1.703 -5.202 0.311 1.00 0.00 H new ATOM 0 HD22 LEU B 15 0.964 -5.853 -1.171 1.00 0.00 H new ATOM 0 HD23 LEU B 15 2.629 -5.227 -1.209 1.00 0.00 H new ATOM 540 N TYR B 16 2.319 -4.720 -5.109 1.00 0.00 N ATOM 541 CA TYR B 16 2.739 -5.904 -5.895 1.00 0.00 C ATOM 542 C TYR B 16 4.269 -5.919 -5.895 1.00 0.00 C ATOM 543 O TYR B 16 4.896 -6.952 -6.015 1.00 0.00 O ATOM 544 CB TYR B 16 2.166 -5.785 -7.324 1.00 0.00 C ATOM 545 CG TYR B 16 3.227 -6.065 -8.367 1.00 0.00 C ATOM 546 CD1 TYR B 16 3.461 -7.379 -8.787 1.00 0.00 C ATOM 547 CD2 TYR B 16 3.971 -5.010 -8.912 1.00 0.00 C ATOM 548 CE1 TYR B 16 4.442 -7.643 -9.752 1.00 0.00 C ATOM 549 CE2 TYR B 16 4.953 -5.273 -9.877 1.00 0.00 C ATOM 550 CZ TYR B 16 5.188 -6.589 -10.298 1.00 0.00 C ATOM 551 OH TYR B 16 6.155 -6.849 -11.249 1.00 0.00 O ATOM 0 H TYR B 16 1.605 -4.136 -5.546 1.00 0.00 H new ATOM 0 HA TYR B 16 2.367 -6.836 -5.470 1.00 0.00 H new ATOM 0 HB2 TYR B 16 1.339 -6.485 -7.446 1.00 0.00 H new ATOM 0 HB3 TYR B 16 1.761 -4.784 -7.474 1.00 0.00 H new ATOM 0 HD1 TYR B 16 2.885 -8.190 -8.367 1.00 0.00 H new ATOM 0 HD2 TYR B 16 3.788 -3.996 -8.589 1.00 0.00 H new ATOM 0 HE1 TYR B 16 4.623 -8.658 -10.075 1.00 0.00 H new ATOM 0 HE2 TYR B 16 5.529 -4.461 -10.296 1.00 0.00 H new ATOM 0 HH TYR B 16 6.578 -6.009 -11.524 1.00 0.00 H new ATOM 561 N LEU B 17 4.864 -4.765 -5.747 1.00 0.00 N ATOM 562 CA LEU B 17 6.349 -4.688 -5.721 1.00 0.00 C ATOM 563 C LEU B 17 6.852 -4.839 -4.280 1.00 0.00 C ATOM 564 O LEU B 17 7.948 -5.307 -4.045 1.00 0.00 O ATOM 565 CB LEU B 17 6.793 -3.333 -6.273 1.00 0.00 C ATOM 566 CG LEU B 17 8.321 -3.255 -6.279 1.00 0.00 C ATOM 567 CD1 LEU B 17 8.889 -4.314 -7.225 1.00 0.00 C ATOM 568 CD2 LEU B 17 8.752 -1.865 -6.751 1.00 0.00 C ATOM 0 H LEU B 17 4.382 -3.872 -5.643 1.00 0.00 H new ATOM 0 HA LEU B 17 6.763 -5.490 -6.332 1.00 0.00 H new ATOM 0 HB2 LEU B 17 6.408 -3.197 -7.284 1.00 0.00 H new ATOM 0 HB3 LEU B 17 6.380 -2.528 -5.664 1.00 0.00 H new ATOM 0 HG LEU B 17 8.698 -3.435 -5.272 1.00 0.00 H new ATOM 0 HD11 LEU B 17 9.977 -4.255 -7.226 1.00 0.00 H new ATOM 0 HD12 LEU B 17 8.580 -5.304 -6.890 1.00 0.00 H new ATOM 0 HD13 LEU B 17 8.515 -4.139 -8.234 1.00 0.00 H new ATOM 0 HD21 LEU B 17 9.840 -1.804 -6.757 1.00 0.00 H new ATOM 0 HD22 LEU B 17 8.373 -1.689 -7.758 1.00 0.00 H new ATOM 0 HD23 LEU B 17 8.350 -1.110 -6.075 1.00 0.00 H new ATOM 580 N VAL B 18 6.068 -4.437 -3.315 1.00 0.00 N ATOM 581 CA VAL B 18 6.514 -4.549 -1.901 1.00 0.00 C ATOM 582 C VAL B 18 6.178 -5.932 -1.343 1.00 0.00 C ATOM 583 O VAL B 18 7.046 -6.669 -0.919 1.00 0.00 O ATOM 584 CB VAL B 18 5.882 -3.421 -1.051 1.00 0.00 C ATOM 585 CG1 VAL B 18 4.401 -3.556 -0.839 1.00 0.00 C ATOM 586 CG2 VAL B 18 6.505 -3.427 0.314 1.00 0.00 C ATOM 0 H VAL B 18 5.139 -4.037 -3.447 1.00 0.00 H new ATOM 0 HA VAL B 18 7.597 -4.432 -1.858 1.00 0.00 H new ATOM 0 HB VAL B 18 6.063 -2.503 -1.610 1.00 0.00 H new ATOM 0 HG11 VAL B 18 4.043 -2.723 -0.233 1.00 0.00 H new ATOM 0 HG12 VAL B 18 3.893 -3.548 -1.803 1.00 0.00 H new ATOM 0 HG13 VAL B 18 4.191 -4.495 -0.326 1.00 0.00 H new ATOM 0 HG21 VAL B 18 6.064 -2.634 0.919 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.325 -4.390 0.792 1.00 0.00 H new ATOM 0 HG23 VAL B 18 7.579 -3.261 0.225 1.00 0.00 H new ATOM 596 N CYS B 19 4.940 -6.291 -1.353 1.00 0.00 N ATOM 597 CA CYS B 19 4.538 -7.628 -0.841 1.00 0.00 C ATOM 598 C CYS B 19 5.276 -8.730 -1.599 1.00 0.00 C ATOM 599 O CYS B 19 6.098 -9.431 -1.044 1.00 0.00 O ATOM 600 CB CYS B 19 3.030 -7.826 -1.006 1.00 0.00 C ATOM 601 SG CYS B 19 2.218 -7.604 0.595 1.00 0.00 S ATOM 0 H CYS B 19 4.173 -5.713 -1.697 1.00 0.00 H new ATOM 0 HA CYS B 19 4.797 -7.682 0.216 1.00 0.00 H new ATOM 0 HB2 CYS B 19 2.635 -7.112 -1.729 1.00 0.00 H new ATOM 0 HB3 CYS B 19 2.823 -8.822 -1.396 1.00 0.00 H new ATOM 606 N GLY B 20 4.982 -8.904 -2.859 1.00 0.00 N ATOM 607 CA GLY B 20 5.664 -9.978 -3.630 1.00 0.00 C ATOM 608 C GLY B 20 5.604 -11.273 -2.821 1.00 0.00 C ATOM 609 O GLY B 20 6.429 -12.152 -2.972 1.00 0.00 O ATOM 0 H GLY B 20 4.303 -8.352 -3.384 1.00 0.00 H new ATOM 0 HA2 GLY B 20 5.181 -10.114 -4.598 1.00 0.00 H new ATOM 0 HA3 GLY B 20 6.700 -9.703 -3.827 1.00 0.00 H new ATOM 613 N GLU B 21 4.632 -11.390 -1.956 1.00 0.00 N ATOM 614 CA GLU B 21 4.512 -12.621 -1.126 1.00 0.00 C ATOM 615 C GLU B 21 3.356 -13.482 -1.642 1.00 0.00 C ATOM 616 O GLU B 21 2.477 -13.868 -0.899 1.00 0.00 O ATOM 617 CB GLU B 21 4.251 -12.232 0.332 1.00 0.00 C ATOM 618 CG GLU B 21 5.220 -12.991 1.241 1.00 0.00 C ATOM 619 CD GLU B 21 4.822 -12.779 2.703 1.00 0.00 C ATOM 620 OE1 GLU B 21 3.638 -12.639 2.959 1.00 0.00 O ATOM 621 OE2 GLU B 21 5.709 -12.760 3.541 1.00 0.00 O ATOM 0 H GLU B 21 3.915 -10.684 -1.789 1.00 0.00 H new ATOM 0 HA GLU B 21 5.440 -13.190 -1.189 1.00 0.00 H new ATOM 0 HB2 GLU B 21 4.379 -11.157 0.462 1.00 0.00 H new ATOM 0 HB3 GLU B 21 3.222 -12.465 0.604 1.00 0.00 H new ATOM 0 HG2 GLU B 21 5.205 -14.054 1.000 1.00 0.00 H new ATOM 0 HG3 GLU B 21 6.239 -12.641 1.076 1.00 0.00 H new ATOM 628 N ARG B 22 3.363 -13.795 -2.910 1.00 0.00 N ATOM 629 CA ARG B 22 2.280 -14.645 -3.489 1.00 0.00 C ATOM 630 C ARG B 22 0.966 -13.863 -3.578 1.00 0.00 C ATOM 631 O ARG B 22 -0.075 -14.424 -3.856 1.00 0.00 O ATOM 632 CB ARG B 22 2.077 -15.886 -2.615 1.00 0.00 C ATOM 633 CG ARG B 22 3.430 -16.550 -2.354 1.00 0.00 C ATOM 634 CD ARG B 22 3.584 -16.829 -0.858 1.00 0.00 C ATOM 635 NE ARG B 22 2.947 -18.135 -0.529 1.00 0.00 N ATOM 636 CZ ARG B 22 3.685 -19.146 -0.161 1.00 0.00 C ATOM 637 NH1 ARG B 22 4.763 -18.944 0.547 1.00 0.00 N ATOM 638 NH2 ARG B 22 3.345 -20.359 -0.501 1.00 0.00 N ATOM 0 H ARG B 22 4.077 -13.497 -3.575 1.00 0.00 H new ATOM 0 HA ARG B 22 2.576 -14.946 -4.494 1.00 0.00 H new ATOM 0 HB2 ARG B 22 1.608 -15.607 -1.671 1.00 0.00 H new ATOM 0 HB3 ARG B 22 1.405 -16.587 -3.110 1.00 0.00 H new ATOM 0 HG2 ARG B 22 3.505 -17.480 -2.917 1.00 0.00 H new ATOM 0 HG3 ARG B 22 4.237 -15.903 -2.699 1.00 0.00 H new ATOM 0 HD2 ARG B 22 4.640 -16.849 -0.587 1.00 0.00 H new ATOM 0 HD3 ARG B 22 3.121 -16.030 -0.279 1.00 0.00 H new ATOM 0 HE ARG B 22 1.934 -18.239 -0.591 1.00 0.00 H new ATOM 0 HH11 ARG B 22 5.028 -17.996 0.813 1.00 0.00 H new ATOM 0 HH12 ARG B 22 5.340 -19.735 0.835 1.00 0.00 H new ATOM 0 HH21 ARG B 22 2.503 -20.516 -1.054 1.00 0.00 H new ATOM 0 HH22 ARG B 22 3.922 -21.150 -0.214 1.00 0.00 H new ATOM 652 N GLY B 23 0.992 -12.575 -3.358 1.00 0.00 N ATOM 653 CA GLY B 23 -0.275 -11.793 -3.454 1.00 0.00 C ATOM 654 C GLY B 23 -0.340 -10.736 -2.351 1.00 0.00 C ATOM 655 O GLY B 23 0.376 -10.794 -1.370 1.00 0.00 O ATOM 0 H GLY B 23 1.824 -12.036 -3.119 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -0.339 -11.312 -4.430 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -1.130 -12.464 -3.373 1.00 0.00 H new ATOM 659 N PHE B 24 -1.204 -9.768 -2.509 1.00 0.00 N ATOM 660 CA PHE B 24 -1.338 -8.696 -1.482 1.00 0.00 C ATOM 661 C PHE B 24 -2.808 -8.293 -1.362 1.00 0.00 C ATOM 662 O PHE B 24 -3.636 -8.691 -2.158 1.00 0.00 O ATOM 663 CB PHE B 24 -0.512 -7.480 -1.904 1.00 0.00 C ATOM 664 CG PHE B 24 -0.640 -7.283 -3.395 1.00 0.00 C ATOM 665 CD1 PHE B 24 0.197 -7.989 -4.269 1.00 0.00 C ATOM 666 CD2 PHE B 24 -1.596 -6.394 -3.905 1.00 0.00 C ATOM 667 CE1 PHE B 24 0.077 -7.808 -5.653 1.00 0.00 C ATOM 668 CE2 PHE B 24 -1.716 -6.214 -5.290 1.00 0.00 C ATOM 669 CZ PHE B 24 -0.879 -6.919 -6.163 1.00 0.00 C ATOM 0 H PHE B 24 -1.826 -9.674 -3.312 1.00 0.00 H new ATOM 0 HA PHE B 24 -0.979 -9.064 -0.521 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -0.858 -6.591 -1.377 1.00 0.00 H new ATOM 0 HB3 PHE B 24 0.534 -7.625 -1.633 1.00 0.00 H new ATOM 0 HD1 PHE B 24 0.935 -8.673 -3.876 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -2.240 -5.848 -3.231 1.00 0.00 H new ATOM 0 HE1 PHE B 24 0.721 -8.353 -6.327 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -2.454 -5.531 -5.684 1.00 0.00 H new ATOM 0 HZ PHE B 24 -0.970 -6.778 -7.230 1.00 0.00 H new ATOM 679 N PHE B 25 -3.143 -7.506 -0.377 1.00 0.00 N ATOM 680 CA PHE B 25 -4.562 -7.082 -0.217 1.00 0.00 C ATOM 681 C PHE B 25 -4.632 -5.827 0.657 1.00 0.00 C ATOM 682 O PHE B 25 -4.833 -5.904 1.853 1.00 0.00 O ATOM 683 CB PHE B 25 -5.362 -8.208 0.441 1.00 0.00 C ATOM 684 CG PHE B 25 -6.837 -7.943 0.263 1.00 0.00 C ATOM 685 CD1 PHE B 25 -7.485 -8.344 -0.914 1.00 0.00 C ATOM 686 CD2 PHE B 25 -7.559 -7.295 1.274 1.00 0.00 C ATOM 687 CE1 PHE B 25 -8.855 -8.095 -1.080 1.00 0.00 C ATOM 688 CE2 PHE B 25 -8.927 -7.047 1.108 1.00 0.00 C ATOM 689 CZ PHE B 25 -9.576 -7.446 -0.068 1.00 0.00 C ATOM 0 H PHE B 25 -2.497 -7.139 0.322 1.00 0.00 H new ATOM 0 HA PHE B 25 -4.983 -6.862 -1.198 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -5.097 -9.167 -0.005 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -5.118 -8.271 1.501 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -6.929 -8.845 -1.693 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -7.060 -6.987 2.181 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -9.354 -8.403 -1.987 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -9.483 -6.547 1.888 1.00 0.00 H new ATOM 0 HZ PHE B 25 -10.631 -7.254 -0.195 1.00 0.00 H new ATOM 699 N TYR B 26 -4.476 -4.673 0.069 1.00 0.00 N ATOM 700 CA TYR B 26 -4.542 -3.415 0.865 1.00 0.00 C ATOM 701 C TYR B 26 -6.012 -3.130 1.209 1.00 0.00 C ATOM 702 O TYR B 26 -6.908 -3.448 0.451 1.00 0.00 O ATOM 703 CB TYR B 26 -3.905 -2.271 0.042 1.00 0.00 C ATOM 704 CG TYR B 26 -4.851 -1.098 -0.112 1.00 0.00 C ATOM 705 CD1 TYR B 26 -5.949 -1.197 -0.976 1.00 0.00 C ATOM 706 CD2 TYR B 26 -4.626 0.086 0.605 1.00 0.00 C ATOM 707 CE1 TYR B 26 -6.826 -0.116 -1.120 1.00 0.00 C ATOM 708 CE2 TYR B 26 -5.504 1.167 0.459 1.00 0.00 C ATOM 709 CZ TYR B 26 -6.603 1.067 -0.404 1.00 0.00 C ATOM 710 OH TYR B 26 -7.468 2.133 -0.543 1.00 0.00 O ATOM 0 H TYR B 26 -4.306 -4.547 -0.929 1.00 0.00 H new ATOM 0 HA TYR B 26 -3.987 -3.505 1.799 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -2.989 -1.938 0.530 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -3.624 -2.644 -0.943 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -6.119 -2.108 -1.531 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -3.777 0.164 1.268 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -7.675 -0.194 -1.783 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -5.334 2.079 1.012 1.00 0.00 H new ATOM 0 HH TYR B 26 -6.958 2.970 -0.545 1.00 0.00 H new ATOM 720 N THR B 27 -6.268 -2.552 2.351 1.00 0.00 N ATOM 721 CA THR B 27 -7.680 -2.274 2.742 1.00 0.00 C ATOM 722 C THR B 27 -8.141 -0.938 2.158 1.00 0.00 C ATOM 723 O THR B 27 -7.354 -0.048 1.906 1.00 0.00 O ATOM 724 CB THR B 27 -7.787 -2.224 4.267 1.00 0.00 C ATOM 725 OG1 THR B 27 -6.952 -1.189 4.767 1.00 0.00 O ATOM 726 CG2 THR B 27 -7.348 -3.566 4.852 1.00 0.00 C ATOM 0 H THR B 27 -5.563 -2.261 3.028 1.00 0.00 H new ATOM 0 HA THR B 27 -8.316 -3.069 2.352 1.00 0.00 H new ATOM 0 HB THR B 27 -8.820 -2.025 4.554 1.00 0.00 H new ATOM 0 HG1 THR B 27 -7.022 -1.156 5.744 1.00 0.00 H new ATOM 0 HG21 THR B 27 -7.424 -3.531 5.939 1.00 0.00 H new ATOM 0 HG22 THR B 27 -7.991 -4.358 4.468 1.00 0.00 H new ATOM 0 HG23 THR B 27 -6.315 -3.767 4.567 1.00 0.00 H new ATOM 734 N LYS B 28 -9.421 -0.798 1.950 1.00 0.00 N ATOM 735 CA LYS B 28 -9.965 0.472 1.392 1.00 0.00 C ATOM 736 C LYS B 28 -10.914 1.093 2.422 1.00 0.00 C ATOM 737 O LYS B 28 -11.356 0.420 3.333 1.00 0.00 O ATOM 738 CB LYS B 28 -10.724 0.162 0.097 1.00 0.00 C ATOM 739 CG LYS B 28 -11.924 -0.735 0.405 1.00 0.00 C ATOM 740 CD LYS B 28 -12.465 -1.327 -0.898 1.00 0.00 C ATOM 741 CE LYS B 28 -13.962 -1.038 -1.009 1.00 0.00 C ATOM 742 NZ LYS B 28 -14.661 -2.237 -1.554 1.00 0.00 N ATOM 0 H LYS B 28 -10.119 -1.515 2.144 1.00 0.00 H new ATOM 0 HA LYS B 28 -9.158 1.171 1.175 1.00 0.00 H new ATOM 0 HB2 LYS B 28 -11.060 1.088 -0.369 1.00 0.00 H new ATOM 0 HB3 LYS B 28 -10.062 -0.331 -0.615 1.00 0.00 H new ATOM 0 HG2 LYS B 28 -11.629 -1.534 1.085 1.00 0.00 H new ATOM 0 HG3 LYS B 28 -12.702 -0.160 0.907 1.00 0.00 H new ATOM 0 HD2 LYS B 28 -11.937 -0.899 -1.750 1.00 0.00 H new ATOM 0 HD3 LYS B 28 -12.289 -2.402 -0.921 1.00 0.00 H new ATOM 0 HE2 LYS B 28 -14.367 -0.781 -0.030 1.00 0.00 H new ATOM 0 HE3 LYS B 28 -14.130 -0.179 -1.659 1.00 0.00 H new ATOM 0 HZ1 LYS B 28 -15.679 -2.041 -1.630 1.00 0.00 H new ATOM 0 HZ2 LYS B 28 -14.281 -2.462 -2.496 1.00 0.00 H new ATOM 0 HZ3 LYS B 28 -14.511 -3.046 -0.918 1.00 0.00 H new