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 8 THR OG1 : rot -170:sc= -1.9! USER MOD Set 1.2: A 12 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 6 SER OG : rot 180:sc= 0 USER MOD Set 2.2: B 5 HIS : no HD1:sc= -2.04! C(o=-2!,f=-3.7!) USER MOD Single : A 5 GLN : amide:sc= -2.08! C(o=-2.1!,f=-6.2!) USER MOD Single : A 9 SER OG : rot -49:sc= 0.356 USER MOD Single : A 11 SER OG : rot 30:sc= 0.702! USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 ASN : amide:sc= -0.803 X(o=-0.8,f=-0.86) USER MOD Single : A 19 TYR OH : rot 136:sc= -1.89 USER MOD Single : A 21 ASN :FLIP amide:sc= -0.614 F(o=-3.8!,f=-0.61) USER MOD Single : B 1 PHE N :NH3+ -168:sc= -0.0845 (180deg=-0.172) USER MOD Single : B 3 ASN : amide:sc= 0 X(o=0,f=-0.046) USER MOD Single : B 4 GLN : amide:sc= -0.224 K(o=-0.22,f=-1.8) USER MOD Single : B 9 SER OG : rot 180:sc= 0.00503 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 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 -5.772 4.017 8.488 1.00 0.00 N ATOM 11 CA ILE A 2 -4.695 4.774 7.788 1.00 0.00 C ATOM 12 C ILE A 2 -5.187 5.185 6.399 1.00 0.00 C ATOM 13 O ILE A 2 -6.333 4.983 6.051 1.00 0.00 O ATOM 14 CB ILE A 2 -3.464 3.879 7.636 1.00 0.00 C ATOM 15 CG1 ILE A 2 -3.834 2.660 6.787 1.00 0.00 C ATOM 16 CG2 ILE A 2 -2.993 3.415 9.015 1.00 0.00 C ATOM 17 CD1 ILE A 2 -2.617 2.202 5.981 1.00 0.00 C ATOM 0 HA ILE A 2 -4.438 5.661 8.367 1.00 0.00 H new ATOM 0 HB ILE A 2 -2.663 4.437 7.152 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -4.182 1.851 7.429 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -4.655 2.909 6.114 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -2.116 2.777 8.904 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -2.737 4.283 9.623 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -3.790 2.854 9.502 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -2.885 1.334 5.378 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.288 3.010 5.327 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -1.809 1.935 6.662 1.00 0.00 H new ATOM 29 N VAL A 3 -4.325 5.752 5.598 1.00 0.00 N ATOM 30 CA VAL A 3 -4.741 6.164 4.228 1.00 0.00 C ATOM 31 C VAL A 3 -5.804 7.264 4.328 1.00 0.00 C ATOM 32 O VAL A 3 -6.278 7.585 5.400 1.00 0.00 O ATOM 33 CB VAL A 3 -5.276 4.927 3.480 1.00 0.00 C ATOM 34 CG1 VAL A 3 -6.390 5.302 2.496 1.00 0.00 C ATOM 35 CG2 VAL A 3 -4.126 4.291 2.700 1.00 0.00 C ATOM 0 H VAL A 3 -3.352 5.947 5.834 1.00 0.00 H new ATOM 0 HA VAL A 3 -3.894 6.566 3.672 1.00 0.00 H new ATOM 0 HB VAL A 3 -5.686 4.233 4.214 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -6.743 4.405 1.987 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -7.217 5.760 3.039 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -6.004 6.008 1.761 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -4.490 3.414 2.165 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -3.728 5.012 1.986 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -3.338 3.993 3.392 1.00 0.00 H new ATOM 45 N GLU A 4 -6.162 7.848 3.213 1.00 0.00 N ATOM 46 CA GLU A 4 -7.177 8.940 3.209 1.00 0.00 C ATOM 47 C GLU A 4 -6.473 10.278 3.476 1.00 0.00 C ATOM 48 O GLU A 4 -7.066 11.332 3.375 1.00 0.00 O ATOM 49 CB GLU A 4 -8.266 8.657 4.266 1.00 0.00 C ATOM 50 CG GLU A 4 -8.044 9.498 5.531 1.00 0.00 C ATOM 51 CD GLU A 4 -8.689 10.873 5.345 1.00 0.00 C ATOM 52 OE1 GLU A 4 -9.768 10.928 4.777 1.00 0.00 O ATOM 53 OE2 GLU A 4 -8.095 11.848 5.774 1.00 0.00 O ATOM 0 H GLU A 4 -5.788 7.610 2.294 1.00 0.00 H new ATOM 0 HA GLU A 4 -7.667 8.990 2.237 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -9.248 8.877 3.848 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -8.259 7.598 4.524 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -8.476 8.995 6.396 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.977 9.608 5.726 1.00 0.00 H new ATOM 60 N GLN A 5 -5.207 10.240 3.801 1.00 0.00 N ATOM 61 CA GLN A 5 -4.462 11.508 4.056 1.00 0.00 C ATOM 62 C GLN A 5 -3.593 11.811 2.837 1.00 0.00 C ATOM 63 O GLN A 5 -4.052 12.368 1.860 1.00 0.00 O ATOM 64 CB GLN A 5 -3.580 11.347 5.299 1.00 0.00 C ATOM 65 CG GLN A 5 -4.301 11.924 6.520 1.00 0.00 C ATOM 66 CD GLN A 5 -4.912 10.785 7.338 1.00 0.00 C ATOM 67 OE1 GLN A 5 -5.200 9.729 6.809 1.00 0.00 O ATOM 68 NE2 GLN A 5 -5.124 10.954 8.614 1.00 0.00 N ATOM 0 H GLN A 5 -4.657 9.386 3.901 1.00 0.00 H new ATOM 0 HA GLN A 5 -5.161 12.327 4.227 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -3.354 10.293 5.462 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -2.629 11.858 5.151 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -3.602 12.492 7.134 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -5.081 12.616 6.202 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -4.882 11.840 9.058 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -5.531 10.200 9.168 1.00 0.00 H new ATOM 77 N SER A 6 -2.351 11.422 2.873 1.00 0.00 N ATOM 78 CA SER A 6 -1.464 11.657 1.705 1.00 0.00 C ATOM 79 C SER A 6 -1.540 10.431 0.806 1.00 0.00 C ATOM 80 O SER A 6 -0.667 10.161 -0.007 1.00 0.00 O ATOM 81 CB SER A 6 -0.027 11.858 2.181 1.00 0.00 C ATOM 82 OG SER A 6 0.091 13.130 2.803 1.00 0.00 O ATOM 0 H SER A 6 -1.912 10.950 3.664 1.00 0.00 H new ATOM 0 HA SER A 6 -1.779 12.548 1.162 1.00 0.00 H new ATOM 0 HB2 SER A 6 0.249 11.071 2.883 1.00 0.00 H new ATOM 0 HB3 SER A 6 0.660 11.788 1.338 1.00 0.00 H new ATOM 0 HG SER A 6 1.012 13.260 3.110 1.00 0.00 H new ATOM 88 N CYS A 7 -2.565 9.644 0.957 1.00 0.00 N ATOM 89 CA CYS A 7 -2.669 8.441 0.101 1.00 0.00 C ATOM 90 C CYS A 7 -1.338 7.622 0.249 1.00 0.00 C ATOM 91 O CYS A 7 -1.126 6.613 -0.379 1.00 0.00 O ATOM 92 CB CYS A 7 -2.854 9.001 -1.325 1.00 0.00 C ATOM 93 SG CYS A 7 -4.132 8.150 -2.323 1.00 0.00 S ATOM 0 H CYS A 7 -3.323 9.780 1.626 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.488 7.770 0.359 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.112 10.058 -1.255 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.901 8.939 -1.851 1.00 0.00 H new ATOM 98 N THR A 8 -0.460 8.054 1.127 1.00 0.00 N ATOM 99 CA THR A 8 0.839 7.367 1.395 1.00 0.00 C ATOM 100 C THR A 8 1.333 6.477 0.252 1.00 0.00 C ATOM 101 O THR A 8 1.108 6.751 -0.908 1.00 0.00 O ATOM 102 CB THR A 8 0.678 6.564 2.666 1.00 0.00 C ATOM 103 OG1 THR A 8 -0.158 5.438 2.422 1.00 0.00 O ATOM 104 CG2 THR A 8 0.044 7.489 3.687 1.00 0.00 C ATOM 0 H THR A 8 -0.603 8.892 1.691 1.00 0.00 H new ATOM 0 HA THR A 8 1.607 8.134 1.496 1.00 0.00 H new ATOM 0 HB THR A 8 1.636 6.191 3.027 1.00 0.00 H new ATOM 0 HG1 THR A 8 -0.388 5.011 3.273 1.00 0.00 H new ATOM 0 HG21 THR A 8 -0.094 6.954 4.627 1.00 0.00 H new ATOM 0 HG22 THR A 8 0.693 8.349 3.851 1.00 0.00 H new ATOM 0 HG23 THR A 8 -0.923 7.830 3.318 1.00 0.00 H new ATOM 112 N SER A 9 2.073 5.449 0.613 1.00 0.00 N ATOM 113 CA SER A 9 2.703 4.512 -0.368 1.00 0.00 C ATOM 114 C SER A 9 4.204 4.794 -0.361 1.00 0.00 C ATOM 115 O SER A 9 4.952 4.275 -1.165 1.00 0.00 O ATOM 116 CB SER A 9 2.167 4.723 -1.781 1.00 0.00 C ATOM 117 OG SER A 9 2.606 3.662 -2.624 1.00 0.00 O ATOM 0 H SER A 9 2.270 5.217 1.587 1.00 0.00 H new ATOM 0 HA SER A 9 2.476 3.485 -0.081 1.00 0.00 H new ATOM 0 HB2 SER A 9 1.078 4.761 -1.765 1.00 0.00 H new ATOM 0 HB3 SER A 9 2.514 5.679 -2.173 1.00 0.00 H new ATOM 0 HG SER A 9 3.570 3.529 -2.507 1.00 0.00 H new ATOM 123 N ILE A 10 4.645 5.629 0.550 1.00 0.00 N ATOM 124 CA ILE A 10 6.095 5.968 0.630 1.00 0.00 C ATOM 125 C ILE A 10 6.545 5.786 2.082 1.00 0.00 C ATOM 126 O ILE A 10 7.270 4.869 2.414 1.00 0.00 O ATOM 127 CB ILE A 10 6.275 7.431 0.174 1.00 0.00 C ATOM 128 CG1 ILE A 10 6.755 7.447 -1.274 1.00 0.00 C ATOM 129 CG2 ILE A 10 7.298 8.172 1.045 1.00 0.00 C ATOM 130 CD1 ILE A 10 5.724 6.753 -2.165 1.00 0.00 C ATOM 0 H ILE A 10 4.057 6.091 1.244 1.00 0.00 H new ATOM 0 HA ILE A 10 6.696 5.324 -0.011 1.00 0.00 H new ATOM 0 HB ILE A 10 5.314 7.936 0.270 1.00 0.00 H new ATOM 0 HG12 ILE A 10 6.905 8.474 -1.606 1.00 0.00 H new ATOM 0 HG13 ILE A 10 7.718 6.942 -1.354 1.00 0.00 H new ATOM 0 HG21 ILE A 10 7.398 9.199 0.694 1.00 0.00 H new ATOM 0 HG22 ILE A 10 6.960 8.174 2.081 1.00 0.00 H new ATOM 0 HG23 ILE A 10 8.263 7.670 0.979 1.00 0.00 H new ATOM 0 HD11 ILE A 10 6.069 6.766 -3.199 1.00 0.00 H new ATOM 0 HD12 ILE A 10 5.596 5.721 -1.838 1.00 0.00 H new ATOM 0 HD13 ILE A 10 4.771 7.277 -2.094 1.00 0.00 H new ATOM 142 N SER A 11 6.096 6.649 2.950 1.00 0.00 N ATOM 143 CA SER A 11 6.467 6.533 4.390 1.00 0.00 C ATOM 144 C SER A 11 5.710 5.353 5.020 1.00 0.00 C ATOM 145 O SER A 11 5.824 5.090 6.200 1.00 0.00 O ATOM 146 CB SER A 11 6.092 7.825 5.116 1.00 0.00 C ATOM 147 OG SER A 11 5.700 7.519 6.447 1.00 0.00 O ATOM 0 H SER A 11 5.485 7.434 2.724 1.00 0.00 H new ATOM 0 HA SER A 11 7.540 6.364 4.478 1.00 0.00 H new ATOM 0 HB2 SER A 11 6.939 8.511 5.123 1.00 0.00 H new ATOM 0 HB3 SER A 11 5.279 8.328 4.592 1.00 0.00 H new ATOM 0 HG SER A 11 6.177 6.719 6.753 1.00 0.00 H new ATOM 153 N SER A 12 4.945 4.638 4.235 1.00 0.00 N ATOM 154 CA SER A 12 4.189 3.479 4.759 1.00 0.00 C ATOM 155 C SER A 12 4.278 2.345 3.735 1.00 0.00 C ATOM 156 O SER A 12 3.628 1.328 3.865 1.00 0.00 O ATOM 157 CB SER A 12 2.726 3.875 4.968 1.00 0.00 C ATOM 158 OG SER A 12 1.970 3.498 3.824 1.00 0.00 O ATOM 0 H SER A 12 4.816 4.817 3.239 1.00 0.00 H new ATOM 0 HA SER A 12 4.605 3.155 5.713 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.329 3.387 5.858 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.648 4.950 5.132 1.00 0.00 H new ATOM 0 HG SER A 12 1.032 3.749 3.955 1.00 0.00 H new ATOM 164 N LEU A 13 5.095 2.509 2.721 1.00 0.00 N ATOM 165 CA LEU A 13 5.249 1.439 1.700 1.00 0.00 C ATOM 166 C LEU A 13 5.875 0.239 2.397 1.00 0.00 C ATOM 167 O LEU A 13 5.491 -0.898 2.187 1.00 0.00 O ATOM 168 CB LEU A 13 6.147 1.954 0.575 1.00 0.00 C ATOM 169 CG LEU A 13 6.391 0.874 -0.463 1.00 0.00 C ATOM 170 CD1 LEU A 13 7.364 -0.145 0.114 1.00 0.00 C ATOM 171 CD2 LEU A 13 5.065 0.207 -0.825 1.00 0.00 C ATOM 0 H LEU A 13 5.661 3.343 2.561 1.00 0.00 H new ATOM 0 HA LEU A 13 4.292 1.152 1.263 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.683 2.820 0.102 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.099 2.288 0.988 1.00 0.00 H new ATOM 0 HG LEU A 13 6.818 1.306 -1.368 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.549 -0.928 -0.621 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.303 0.349 0.362 1.00 0.00 H new ATOM 0 HD13 LEU A 13 6.937 -0.586 1.014 1.00 0.00 H new ATOM 0 HD21 LEU A 13 5.240 -0.569 -1.571 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.627 -0.239 0.068 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.381 0.953 -1.231 1.00 0.00 H new ATOM 183 N TYR A 14 6.801 0.491 3.275 1.00 0.00 N ATOM 184 CA TYR A 14 7.390 -0.630 4.041 1.00 0.00 C ATOM 185 C TYR A 14 6.240 -1.194 4.862 1.00 0.00 C ATOM 186 O TYR A 14 6.206 -2.356 5.216 1.00 0.00 O ATOM 187 CB TYR A 14 8.504 -0.125 4.965 1.00 0.00 C ATOM 188 CG TYR A 14 9.600 -1.162 5.046 1.00 0.00 C ATOM 189 CD1 TYR A 14 10.131 -1.715 3.873 1.00 0.00 C ATOM 190 CD2 TYR A 14 10.087 -1.571 6.296 1.00 0.00 C ATOM 191 CE1 TYR A 14 11.150 -2.676 3.950 1.00 0.00 C ATOM 192 CE2 TYR A 14 11.104 -2.532 6.372 1.00 0.00 C ATOM 193 CZ TYR A 14 11.636 -3.084 5.200 1.00 0.00 C ATOM 194 OH TYR A 14 12.639 -4.030 5.275 1.00 0.00 O ATOM 0 H TYR A 14 7.171 1.416 3.492 1.00 0.00 H new ATOM 0 HA TYR A 14 7.837 -1.379 3.387 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.906 0.815 4.588 1.00 0.00 H new ATOM 0 HB3 TYR A 14 8.104 0.075 5.959 1.00 0.00 H new ATOM 0 HD1 TYR A 14 9.756 -1.401 2.910 1.00 0.00 H new ATOM 0 HD2 TYR A 14 9.678 -1.145 7.200 1.00 0.00 H new ATOM 0 HE1 TYR A 14 11.560 -3.102 3.046 1.00 0.00 H new ATOM 0 HE2 TYR A 14 11.478 -2.847 7.335 1.00 0.00 H new ATOM 0 HH TYR A 14 12.860 -4.199 6.215 1.00 0.00 H new ATOM 204 N GLN A 15 5.269 -0.352 5.127 1.00 0.00 N ATOM 205 CA GLN A 15 4.066 -0.787 5.882 1.00 0.00 C ATOM 206 C GLN A 15 3.223 -1.658 4.954 1.00 0.00 C ATOM 207 O GLN A 15 2.518 -2.553 5.374 1.00 0.00 O ATOM 208 CB GLN A 15 3.270 0.450 6.285 1.00 0.00 C ATOM 209 CG GLN A 15 3.054 0.454 7.798 1.00 0.00 C ATOM 210 CD GLN A 15 4.329 0.933 8.492 1.00 0.00 C ATOM 211 OE1 GLN A 15 4.611 2.115 8.524 1.00 0.00 O ATOM 212 NE2 GLN A 15 5.119 0.059 9.054 1.00 0.00 N ATOM 0 H GLN A 15 5.265 0.628 4.846 1.00 0.00 H new ATOM 0 HA GLN A 15 4.343 -1.346 6.776 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.802 1.351 5.982 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.309 0.459 5.771 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.220 1.106 8.056 1.00 0.00 H new ATOM 0 HG3 GLN A 15 2.794 -0.547 8.142 1.00 0.00 H new ATOM 0 HE21 GLN A 15 4.883 -0.933 9.028 1.00 0.00 H new ATOM 0 HE22 GLN A 15 5.972 0.368 9.520 1.00 0.00 H new ATOM 221 N LEU A 16 3.322 -1.391 3.684 1.00 0.00 N ATOM 222 CA LEU A 16 2.578 -2.176 2.660 1.00 0.00 C ATOM 223 C LEU A 16 3.118 -3.602 2.659 1.00 0.00 C ATOM 224 O LEU A 16 2.495 -4.514 2.153 1.00 0.00 O ATOM 225 CB LEU A 16 2.815 -1.537 1.290 1.00 0.00 C ATOM 226 CG LEU A 16 1.530 -1.541 0.463 1.00 0.00 C ATOM 227 CD1 LEU A 16 0.535 -0.528 1.033 1.00 0.00 C ATOM 228 CD2 LEU A 16 1.867 -1.153 -0.976 1.00 0.00 C ATOM 0 H LEU A 16 3.902 -0.643 3.303 1.00 0.00 H new ATOM 0 HA LEU A 16 1.511 -2.186 2.881 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.169 -0.514 1.417 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.597 -2.081 0.760 1.00 0.00 H new ATOM 0 HG LEU A 16 1.085 -2.536 0.493 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.377 -0.539 0.436 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.298 -0.792 2.064 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.975 0.469 1.005 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.957 -1.153 -1.575 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.311 -0.158 -0.990 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.574 -1.872 -1.391 1.00 0.00 H new ATOM 240 N GLU A 17 4.275 -3.800 3.226 1.00 0.00 N ATOM 241 CA GLU A 17 4.856 -5.171 3.270 1.00 0.00 C ATOM 242 C GLU A 17 3.998 -6.051 4.180 1.00 0.00 C ATOM 243 O GLU A 17 4.065 -7.263 4.132 1.00 0.00 O ATOM 244 CB GLU A 17 6.283 -5.108 3.819 1.00 0.00 C ATOM 245 CG GLU A 17 7.003 -6.425 3.515 1.00 0.00 C ATOM 246 CD GLU A 17 8.023 -6.722 4.616 1.00 0.00 C ATOM 247 OE1 GLU A 17 9.138 -6.236 4.512 1.00 0.00 O ATOM 248 OE2 GLU A 17 7.673 -7.431 5.546 1.00 0.00 O ATOM 0 H GLU A 17 4.843 -3.073 3.660 1.00 0.00 H new ATOM 0 HA GLU A 17 4.876 -5.591 2.264 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.821 -4.274 3.369 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.263 -4.931 4.894 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.280 -7.238 3.447 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.504 -6.362 2.549 1.00 0.00 H new ATOM 255 N ASN A 18 3.189 -5.449 5.008 1.00 0.00 N ATOM 256 CA ASN A 18 2.323 -6.247 5.922 1.00 0.00 C ATOM 257 C ASN A 18 0.932 -6.389 5.309 1.00 0.00 C ATOM 258 O ASN A 18 -0.007 -6.817 5.952 1.00 0.00 O ATOM 259 CB ASN A 18 2.276 -5.566 7.309 1.00 0.00 C ATOM 260 CG ASN A 18 0.847 -5.149 7.688 1.00 0.00 C ATOM 261 OD1 ASN A 18 0.180 -5.838 8.434 1.00 0.00 O ATOM 262 ND2 ASN A 18 0.349 -4.047 7.201 1.00 0.00 N ATOM 0 H ASN A 18 3.090 -4.437 5.091 1.00 0.00 H new ATOM 0 HA ASN A 18 2.732 -7.249 6.055 1.00 0.00 H new ATOM 0 HB2 ASN A 18 2.668 -6.248 8.063 1.00 0.00 H new ATOM 0 HB3 ASN A 18 2.923 -4.689 7.306 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -0.600 -3.764 7.446 1.00 0.00 H new ATOM 0 HD22 ASN A 18 0.908 -3.468 6.575 1.00 0.00 H new ATOM 269 N TYR A 19 0.799 -6.030 4.074 1.00 0.00 N ATOM 270 CA TYR A 19 -0.516 -6.130 3.412 1.00 0.00 C ATOM 271 C TYR A 19 -0.654 -7.508 2.760 1.00 0.00 C ATOM 272 O TYR A 19 -1.732 -7.920 2.383 1.00 0.00 O ATOM 273 CB TYR A 19 -0.606 -5.029 2.363 1.00 0.00 C ATOM 274 CG TYR A 19 -0.753 -3.687 3.052 1.00 0.00 C ATOM 275 CD1 TYR A 19 0.038 -3.352 4.171 1.00 0.00 C ATOM 276 CD2 TYR A 19 -1.688 -2.774 2.565 1.00 0.00 C ATOM 277 CE1 TYR A 19 -0.118 -2.102 4.786 1.00 0.00 C ATOM 278 CE2 TYR A 19 -1.843 -1.525 3.181 1.00 0.00 C ATOM 279 CZ TYR A 19 -1.058 -1.189 4.291 1.00 0.00 C ATOM 280 OH TYR A 19 -1.209 0.042 4.896 1.00 0.00 O ATOM 0 H TYR A 19 1.552 -5.668 3.489 1.00 0.00 H new ATOM 0 HA TYR A 19 -1.322 -6.011 4.136 1.00 0.00 H new ATOM 0 HB2 TYR A 19 0.287 -5.033 1.738 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -1.456 -5.207 1.705 1.00 0.00 H new ATOM 0 HD1 TYR A 19 0.762 -4.057 4.553 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -2.295 -3.031 1.710 1.00 0.00 H new ATOM 0 HE1 TYR A 19 0.487 -1.843 5.642 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.568 -0.821 2.800 1.00 0.00 H new ATOM 0 HH TYR A 19 -1.271 0.738 4.209 1.00 0.00 H new ATOM 290 N CYS A 20 0.429 -8.233 2.635 1.00 0.00 N ATOM 291 CA CYS A 20 0.350 -9.583 2.022 1.00 0.00 C ATOM 292 C CYS A 20 -0.479 -10.503 2.921 1.00 0.00 C ATOM 293 O CYS A 20 -0.428 -10.410 4.131 1.00 0.00 O ATOM 294 CB CYS A 20 1.763 -10.142 1.871 1.00 0.00 C ATOM 295 SG CYS A 20 2.179 -10.201 0.123 1.00 0.00 S ATOM 0 H CYS A 20 1.361 -7.944 2.932 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.125 -9.520 1.043 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.476 -9.516 2.408 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.823 -11.139 2.307 1.00 0.00 H new ATOM 300 N ASN A 21 -1.247 -11.385 2.340 1.00 0.00 N ATOM 301 CA ASN A 21 -2.082 -12.302 3.166 1.00 0.00 C ATOM 302 C ASN A 21 -1.200 -13.022 4.189 1.00 0.00 C ATOM 303 O ASN A 21 -0.018 -12.723 4.238 1.00 0.00 O ATOM 304 CB ASN A 21 -2.771 -13.331 2.262 1.00 0.00 C ATOM 305 CG ASN A 21 -1.815 -13.791 1.156 1.00 0.00 C ATOM 306 OD1 ASN A 21 -0.525 -13.674 1.322 1.00 0.00 O flip ATOM 307 ND2 ASN A 21 -2.250 -14.265 0.125 1.00 0.00 N flip ATOM 308 OXT ASN A 21 -1.721 -13.861 4.905 1.00 0.00 O ATOM 0 H ASN A 21 -1.332 -11.510 1.331 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.841 -11.721 3.691 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -3.092 -14.188 2.854 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -3.667 -12.895 1.820 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -3.257 -14.358 -0.008 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -1.608 -14.570 -0.607 1.00 0.00 H new ATOM 316 N PHE B 1 7.636 4.157 -4.325 1.00 0.00 N ATOM 317 CA PHE B 1 8.806 4.357 -3.424 1.00 0.00 C ATOM 318 C PHE B 1 9.111 5.852 -3.310 1.00 0.00 C ATOM 319 O PHE B 1 9.772 6.292 -2.391 1.00 0.00 O ATOM 320 CB PHE B 1 10.023 3.629 -3.999 1.00 0.00 C ATOM 321 CG PHE B 1 10.320 2.406 -3.164 1.00 0.00 C ATOM 322 CD1 PHE B 1 10.793 2.551 -1.853 1.00 0.00 C ATOM 323 CD2 PHE B 1 10.120 1.125 -3.698 1.00 0.00 C ATOM 324 CE1 PHE B 1 11.066 1.417 -1.076 1.00 0.00 C ATOM 325 CE2 PHE B 1 10.394 -0.009 -2.921 1.00 0.00 C ATOM 326 CZ PHE B 1 10.866 0.137 -1.611 1.00 0.00 C ATOM 0 H1 PHE B 1 7.301 3.176 -4.246 1.00 0.00 H new ATOM 0 H2 PHE B 1 6.872 4.807 -4.051 1.00 0.00 H new ATOM 0 H3 PHE B 1 7.918 4.348 -5.308 1.00 0.00 H new ATOM 0 HA PHE B 1 8.578 3.957 -2.436 1.00 0.00 H new ATOM 0 HB2 PHE B 1 9.832 3.339 -5.032 1.00 0.00 H new ATOM 0 HB3 PHE B 1 10.887 4.294 -4.009 1.00 0.00 H new ATOM 0 HD1 PHE B 1 10.947 3.537 -1.441 1.00 0.00 H new ATOM 0 HD2 PHE B 1 9.755 1.012 -4.708 1.00 0.00 H new ATOM 0 HE1 PHE B 1 11.430 1.529 -0.066 1.00 0.00 H new ATOM 0 HE2 PHE B 1 10.241 -0.996 -3.333 1.00 0.00 H new ATOM 0 HZ PHE B 1 11.076 -0.737 -1.012 1.00 0.00 H new ATOM 338 N VAL B 2 8.633 6.637 -4.237 1.00 0.00 N ATOM 339 CA VAL B 2 8.894 8.104 -4.182 1.00 0.00 C ATOM 340 C VAL B 2 7.583 8.862 -4.412 1.00 0.00 C ATOM 341 O VAL B 2 6.587 8.290 -4.806 1.00 0.00 O ATOM 342 CB VAL B 2 9.905 8.484 -5.268 1.00 0.00 C ATOM 343 CG1 VAL B 2 10.679 9.728 -4.829 1.00 0.00 C ATOM 344 CG2 VAL B 2 10.885 7.326 -5.484 1.00 0.00 C ATOM 0 H VAL B 2 8.073 6.326 -5.030 1.00 0.00 H new ATOM 0 HA VAL B 2 9.299 8.367 -3.205 1.00 0.00 H new ATOM 0 HB VAL B 2 9.377 8.691 -6.199 1.00 0.00 H new ATOM 0 HG11 VAL B 2 11.399 10.000 -5.601 1.00 0.00 H new ATOM 0 HG12 VAL B 2 9.984 10.553 -4.674 1.00 0.00 H new ATOM 0 HG13 VAL B 2 11.206 9.519 -3.898 1.00 0.00 H new ATOM 0 HG21 VAL B 2 11.604 7.597 -6.257 1.00 0.00 H new ATOM 0 HG22 VAL B 2 11.413 7.118 -4.554 1.00 0.00 H new ATOM 0 HG23 VAL B 2 10.336 6.438 -5.795 1.00 0.00 H new ATOM 354 N ASN B 3 7.575 10.145 -4.166 1.00 0.00 N ATOM 355 CA ASN B 3 6.327 10.937 -4.368 1.00 0.00 C ATOM 356 C ASN B 3 5.279 10.511 -3.337 1.00 0.00 C ATOM 357 O ASN B 3 5.209 9.363 -2.945 1.00 0.00 O ATOM 358 CB ASN B 3 5.787 10.691 -5.779 1.00 0.00 C ATOM 359 CG ASN B 3 5.881 11.983 -6.595 1.00 0.00 C ATOM 360 OD1 ASN B 3 5.282 12.980 -6.246 1.00 0.00 O ATOM 361 ND2 ASN B 3 6.614 12.007 -7.675 1.00 0.00 N ATOM 0 H ASN B 3 8.378 10.679 -3.834 1.00 0.00 H new ATOM 0 HA ASN B 3 6.547 11.997 -4.245 1.00 0.00 H new ATOM 0 HB2 ASN B 3 6.357 9.899 -6.265 1.00 0.00 H new ATOM 0 HB3 ASN B 3 4.752 10.354 -5.730 1.00 0.00 H new ATOM 0 HD21 ASN B 3 6.683 12.863 -8.225 1.00 0.00 H new ATOM 0 HD22 ASN B 3 7.117 11.170 -7.968 1.00 0.00 H new ATOM 368 N GLN B 4 4.464 11.428 -2.892 1.00 0.00 N ATOM 369 CA GLN B 4 3.422 11.078 -1.885 1.00 0.00 C ATOM 370 C GLN B 4 2.036 11.154 -2.535 1.00 0.00 C ATOM 371 O GLN B 4 1.887 11.630 -3.643 1.00 0.00 O ATOM 372 CB GLN B 4 3.499 12.062 -0.717 1.00 0.00 C ATOM 373 CG GLN B 4 3.150 11.343 0.584 1.00 0.00 C ATOM 374 CD GLN B 4 4.427 11.102 1.391 1.00 0.00 C ATOM 375 OE1 GLN B 4 5.369 10.513 0.899 1.00 0.00 O ATOM 376 NE2 GLN B 4 4.499 11.539 2.618 1.00 0.00 N ATOM 0 H GLN B 4 4.475 12.406 -3.183 1.00 0.00 H new ATOM 0 HA GLN B 4 3.591 10.065 -1.519 1.00 0.00 H new ATOM 0 HB2 GLN B 4 4.501 12.487 -0.652 1.00 0.00 H new ATOM 0 HB3 GLN B 4 2.811 12.891 -0.881 1.00 0.00 H new ATOM 0 HG2 GLN B 4 2.447 11.940 1.165 1.00 0.00 H new ATOM 0 HG3 GLN B 4 2.659 10.394 0.367 1.00 0.00 H new ATOM 0 HE21 GLN B 4 3.708 12.033 3.031 1.00 0.00 H new ATOM 0 HE22 GLN B 4 5.346 11.386 3.165 1.00 0.00 H new ATOM 385 N HIS B 5 1.022 10.680 -1.858 1.00 0.00 N ATOM 386 CA HIS B 5 -0.354 10.714 -2.442 1.00 0.00 C ATOM 387 C HIS B 5 -0.482 9.597 -3.466 1.00 0.00 C ATOM 388 O HIS B 5 -0.739 9.841 -4.626 1.00 0.00 O ATOM 389 CB HIS B 5 -0.596 12.063 -3.119 1.00 0.00 C ATOM 390 CG HIS B 5 -0.016 13.160 -2.268 1.00 0.00 C ATOM 391 ND1 HIS B 5 -0.407 13.335 -0.958 1.00 0.00 N ATOM 392 CD2 HIS B 5 0.915 14.122 -2.550 1.00 0.00 C ATOM 393 CE1 HIS B 5 0.286 14.381 -0.487 1.00 0.00 C ATOM 394 NE2 HIS B 5 1.107 14.896 -1.425 1.00 0.00 N ATOM 0 H HIS B 5 1.087 10.271 -0.926 1.00 0.00 H new ATOM 0 HA HIS B 5 -1.092 10.578 -1.652 1.00 0.00 H new ATOM 0 HB2 HIS B 5 -0.137 12.074 -4.108 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -1.665 12.224 -3.261 1.00 0.00 H new ATOM 0 HD2 HIS B 5 1.417 14.254 -3.497 1.00 0.00 H new ATOM 0 HE1 HIS B 5 0.198 14.764 0.519 1.00 0.00 H new ATOM 0 HE2 HIS B 5 1.738 15.691 -1.324 1.00 0.00 H new ATOM 402 N LEU B 6 -0.283 8.370 -3.048 1.00 0.00 N ATOM 403 CA LEU B 6 -0.362 7.227 -4.036 1.00 0.00 C ATOM 404 C LEU B 6 -1.284 6.088 -3.539 1.00 0.00 C ATOM 405 O LEU B 6 -1.313 5.010 -4.099 1.00 0.00 O ATOM 406 CB LEU B 6 1.037 6.625 -4.276 1.00 0.00 C ATOM 407 CG LEU B 6 2.128 7.700 -4.379 1.00 0.00 C ATOM 408 CD1 LEU B 6 1.611 8.922 -5.129 1.00 0.00 C ATOM 409 CD2 LEU B 6 2.583 8.106 -2.983 1.00 0.00 C ATOM 0 H LEU B 6 -0.073 8.105 -2.086 1.00 0.00 H new ATOM 0 HA LEU B 6 -0.771 7.644 -4.956 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.280 5.942 -3.462 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.023 6.036 -5.193 1.00 0.00 H new ATOM 0 HG LEU B 6 2.972 7.287 -4.931 1.00 0.00 H new ATOM 0 HD11 LEU B 6 2.400 9.672 -5.191 1.00 0.00 H new ATOM 0 HD12 LEU B 6 1.308 8.630 -6.135 1.00 0.00 H new ATOM 0 HD13 LEU B 6 0.755 9.339 -4.599 1.00 0.00 H new ATOM 0 HD21 LEU B 6 3.357 8.869 -3.060 1.00 0.00 H new ATOM 0 HD22 LEU B 6 1.735 8.504 -2.426 1.00 0.00 H new ATOM 0 HD23 LEU B 6 2.982 7.235 -2.463 1.00 0.00 H new ATOM 421 N CYS B 7 -2.020 6.287 -2.498 1.00 0.00 N ATOM 422 CA CYS B 7 -2.896 5.184 -2.005 1.00 0.00 C ATOM 423 C CYS B 7 -3.843 4.748 -3.119 1.00 0.00 C ATOM 424 O CYS B 7 -3.611 5.013 -4.281 1.00 0.00 O ATOM 425 CB CYS B 7 -3.692 5.598 -0.750 1.00 0.00 C ATOM 426 SG CYS B 7 -5.015 6.756 -1.165 1.00 0.00 S ATOM 0 H CYS B 7 -2.061 7.155 -1.963 1.00 0.00 H new ATOM 0 HA CYS B 7 -2.259 4.347 -1.719 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -4.116 4.712 -0.277 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -3.019 6.056 -0.025 1.00 0.00 H new ATOM 431 N GLY B 8 -4.894 4.062 -2.783 1.00 0.00 N ATOM 432 CA GLY B 8 -5.838 3.600 -3.835 1.00 0.00 C ATOM 433 C GLY B 8 -5.110 2.690 -4.832 1.00 0.00 C ATOM 434 O GLY B 8 -4.420 1.762 -4.460 1.00 0.00 O ATOM 0 H GLY B 8 -5.141 3.801 -1.829 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -6.669 3.062 -3.379 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -6.262 4.458 -4.356 1.00 0.00 H new ATOM 438 N SER B 9 -5.287 2.945 -6.099 1.00 0.00 N ATOM 439 CA SER B 9 -4.651 2.105 -7.150 1.00 0.00 C ATOM 440 C SER B 9 -3.126 2.251 -7.155 1.00 0.00 C ATOM 441 O SER B 9 -2.445 1.481 -7.798 1.00 0.00 O ATOM 442 CB SER B 9 -5.199 2.512 -8.517 1.00 0.00 C ATOM 443 OG SER B 9 -5.080 3.921 -8.669 1.00 0.00 O ATOM 0 H SER B 9 -5.855 3.713 -6.455 1.00 0.00 H new ATOM 0 HA SER B 9 -4.887 1.063 -6.934 1.00 0.00 H new ATOM 0 HB2 SER B 9 -4.650 2.001 -9.308 1.00 0.00 H new ATOM 0 HB3 SER B 9 -6.243 2.211 -8.608 1.00 0.00 H new ATOM 0 HG SER B 9 -5.429 4.186 -9.546 1.00 0.00 H new ATOM 449 N ASP B 10 -2.561 3.200 -6.454 1.00 0.00 N ATOM 450 CA ASP B 10 -1.078 3.294 -6.471 1.00 0.00 C ATOM 451 C ASP B 10 -0.541 2.535 -5.255 1.00 0.00 C ATOM 452 O ASP B 10 0.493 1.906 -5.319 1.00 0.00 O ATOM 453 CB ASP B 10 -0.614 4.749 -6.456 1.00 0.00 C ATOM 454 CG ASP B 10 -0.237 5.182 -7.873 1.00 0.00 C ATOM 455 OD1 ASP B 10 -0.824 4.660 -8.806 1.00 0.00 O ATOM 456 OD2 ASP B 10 0.631 6.030 -8.000 1.00 0.00 O ATOM 0 H ASP B 10 -3.048 3.894 -5.887 1.00 0.00 H new ATOM 0 HA ASP B 10 -0.692 2.851 -7.389 1.00 0.00 H new ATOM 0 HB2 ASP B 10 -1.406 5.390 -6.068 1.00 0.00 H new ATOM 0 HB3 ASP B 10 0.242 4.861 -5.791 1.00 0.00 H new ATOM 461 N LEU B 11 -1.267 2.531 -4.162 1.00 0.00 N ATOM 462 CA LEU B 11 -0.809 1.731 -2.986 1.00 0.00 C ATOM 463 C LEU B 11 -1.090 0.272 -3.312 1.00 0.00 C ATOM 464 O LEU B 11 -0.460 -0.632 -2.807 1.00 0.00 O ATOM 465 CB LEU B 11 -1.592 2.108 -1.727 1.00 0.00 C ATOM 466 CG LEU B 11 -0.740 3.031 -0.857 1.00 0.00 C ATOM 467 CD1 LEU B 11 -1.522 3.420 0.398 1.00 0.00 C ATOM 468 CD2 LEU B 11 0.544 2.307 -0.459 1.00 0.00 C ATOM 0 H LEU B 11 -2.143 3.039 -4.035 1.00 0.00 H new ATOM 0 HA LEU B 11 0.248 1.918 -2.798 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -2.523 2.604 -2.000 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.860 1.210 -1.170 1.00 0.00 H new ATOM 0 HG LEU B 11 -0.491 3.932 -1.417 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -0.912 4.078 1.017 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -2.437 3.937 0.111 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -1.774 2.522 0.962 1.00 0.00 H new ATOM 0 HD21 LEU B 11 1.154 2.963 0.162 1.00 0.00 H new ATOM 0 HD22 LEU B 11 0.295 1.406 0.101 1.00 0.00 H new ATOM 0 HD23 LEU B 11 1.101 2.035 -1.355 1.00 0.00 H new ATOM 480 N VAL B 12 -2.051 0.059 -4.169 1.00 0.00 N ATOM 481 CA VAL B 12 -2.430 -1.317 -4.578 1.00 0.00 C ATOM 482 C VAL B 12 -1.467 -1.798 -5.671 1.00 0.00 C ATOM 483 O VAL B 12 -0.926 -2.883 -5.595 1.00 0.00 O ATOM 484 CB VAL B 12 -3.871 -1.277 -5.109 1.00 0.00 C ATOM 485 CG1 VAL B 12 -4.144 -2.505 -5.979 1.00 0.00 C ATOM 486 CG2 VAL B 12 -4.843 -1.272 -3.927 1.00 0.00 C ATOM 0 H VAL B 12 -2.598 0.798 -4.610 1.00 0.00 H new ATOM 0 HA VAL B 12 -2.371 -2.006 -3.735 1.00 0.00 H new ATOM 0 HB VAL B 12 -4.007 -0.377 -5.708 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -5.168 -2.467 -6.351 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -3.452 -2.515 -6.821 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -4.006 -3.409 -5.386 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -5.867 -1.244 -4.298 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -4.697 -2.174 -3.332 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -4.657 -0.395 -3.307 1.00 0.00 H new ATOM 496 N GLU B 13 -1.233 -0.997 -6.679 1.00 0.00 N ATOM 497 CA GLU B 13 -0.287 -1.416 -7.754 1.00 0.00 C ATOM 498 C GLU B 13 1.086 -1.614 -7.125 1.00 0.00 C ATOM 499 O GLU B 13 1.781 -2.580 -7.384 1.00 0.00 O ATOM 500 CB GLU B 13 -0.207 -0.337 -8.836 1.00 0.00 C ATOM 501 CG GLU B 13 -0.851 -0.860 -10.120 1.00 0.00 C ATOM 502 CD GLU B 13 0.053 -1.925 -10.743 1.00 0.00 C ATOM 503 OE1 GLU B 13 1.260 -1.757 -10.683 1.00 0.00 O ATOM 504 OE2 GLU B 13 -0.476 -2.891 -11.267 1.00 0.00 O ATOM 0 H GLU B 13 -1.654 -0.076 -6.803 1.00 0.00 H new ATOM 0 HA GLU B 13 -0.633 -2.341 -8.215 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -0.716 0.567 -8.502 1.00 0.00 H new ATOM 0 HB3 GLU B 13 0.833 -0.067 -9.021 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -1.832 -1.282 -9.902 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -1.005 -0.041 -10.823 1.00 0.00 H new ATOM 511 N ALA B 14 1.460 -0.713 -6.271 1.00 0.00 N ATOM 512 CA ALA B 14 2.762 -0.844 -5.576 1.00 0.00 C ATOM 513 C ALA B 14 2.649 -2.044 -4.647 1.00 0.00 C ATOM 514 O ALA B 14 3.614 -2.708 -4.337 1.00 0.00 O ATOM 515 CB ALA B 14 3.047 0.421 -4.763 1.00 0.00 C ATOM 0 H ALA B 14 0.917 0.114 -6.023 1.00 0.00 H new ATOM 0 HA ALA B 14 3.575 -0.978 -6.289 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.006 0.318 -4.254 1.00 0.00 H new ATOM 0 HB2 ALA B 14 3.081 1.282 -5.430 1.00 0.00 H new ATOM 0 HB3 ALA B 14 2.258 0.564 -4.025 1.00 0.00 H new ATOM 521 N LEU B 15 1.448 -2.334 -4.231 1.00 0.00 N ATOM 522 CA LEU B 15 1.208 -3.506 -3.347 1.00 0.00 C ATOM 523 C LEU B 15 1.702 -4.748 -4.088 1.00 0.00 C ATOM 524 O LEU B 15 2.096 -5.729 -3.497 1.00 0.00 O ATOM 525 CB LEU B 15 -0.312 -3.618 -3.109 1.00 0.00 C ATOM 526 CG LEU B 15 -0.664 -4.198 -1.729 1.00 0.00 C ATOM 527 CD1 LEU B 15 0.437 -5.123 -1.232 1.00 0.00 C ATOM 528 CD2 LEU B 15 -0.870 -3.062 -0.724 1.00 0.00 C ATOM 0 H LEU B 15 0.612 -1.801 -4.470 1.00 0.00 H new ATOM 0 HA LEU B 15 1.725 -3.406 -2.393 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.763 -2.631 -3.208 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -0.750 -4.247 -3.884 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.585 -4.774 -1.826 1.00 0.00 H new ATOM 0 HD11 LEU B 15 0.165 -5.520 -0.254 1.00 0.00 H new ATOM 0 HD12 LEU B 15 0.566 -5.946 -1.935 1.00 0.00 H new ATOM 0 HD13 LEU B 15 1.371 -4.566 -1.150 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -1.119 -3.480 0.251 1.00 0.00 H new ATOM 0 HD22 LEU B 15 0.046 -2.476 -0.645 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -1.683 -2.420 -1.062 1.00 0.00 H new ATOM 540 N TYR B 16 1.690 -4.694 -5.392 1.00 0.00 N ATOM 541 CA TYR B 16 2.173 -5.844 -6.200 1.00 0.00 C ATOM 542 C TYR B 16 3.705 -5.816 -6.185 1.00 0.00 C ATOM 543 O TYR B 16 4.356 -6.825 -5.998 1.00 0.00 O ATOM 544 CB TYR B 16 1.632 -5.709 -7.642 1.00 0.00 C ATOM 545 CG TYR B 16 2.689 -6.097 -8.656 1.00 0.00 C ATOM 546 CD1 TYR B 16 3.615 -5.143 -9.100 1.00 0.00 C ATOM 547 CD2 TYR B 16 2.746 -7.408 -9.143 1.00 0.00 C ATOM 548 CE1 TYR B 16 4.598 -5.501 -10.031 1.00 0.00 C ATOM 549 CE2 TYR B 16 3.728 -7.767 -10.076 1.00 0.00 C ATOM 550 CZ TYR B 16 4.655 -6.813 -10.520 1.00 0.00 C ATOM 551 OH TYR B 16 5.624 -7.168 -11.437 1.00 0.00 O ATOM 0 H TYR B 16 1.363 -3.894 -5.934 1.00 0.00 H new ATOM 0 HA TYR B 16 1.823 -6.792 -5.791 1.00 0.00 H new ATOM 0 HB2 TYR B 16 0.754 -6.343 -7.766 1.00 0.00 H new ATOM 0 HB3 TYR B 16 1.312 -4.682 -7.820 1.00 0.00 H new ATOM 0 HD1 TYR B 16 3.570 -4.132 -8.724 1.00 0.00 H new ATOM 0 HD2 TYR B 16 2.033 -8.143 -8.800 1.00 0.00 H new ATOM 0 HE1 TYR B 16 5.312 -4.766 -10.372 1.00 0.00 H new ATOM 0 HE2 TYR B 16 3.771 -8.778 -10.453 1.00 0.00 H new ATOM 0 HH TYR B 16 5.522 -8.114 -11.671 1.00 0.00 H new ATOM 561 N LEU B 17 4.279 -4.659 -6.377 1.00 0.00 N ATOM 562 CA LEU B 17 5.766 -4.553 -6.370 1.00 0.00 C ATOM 563 C LEU B 17 6.260 -4.447 -4.925 1.00 0.00 C ATOM 564 O LEU B 17 7.442 -4.325 -4.671 1.00 0.00 O ATOM 565 CB LEU B 17 6.190 -3.305 -7.151 1.00 0.00 C ATOM 566 CG LEU B 17 7.713 -3.282 -7.308 1.00 0.00 C ATOM 567 CD1 LEU B 17 8.084 -3.660 -8.743 1.00 0.00 C ATOM 568 CD2 LEU B 17 8.236 -1.876 -7.004 1.00 0.00 C ATOM 0 H LEU B 17 3.782 -3.783 -6.538 1.00 0.00 H new ATOM 0 HA LEU B 17 6.199 -5.437 -6.837 1.00 0.00 H new ATOM 0 HB2 LEU B 17 5.714 -3.300 -8.132 1.00 0.00 H new ATOM 0 HB3 LEU B 17 5.856 -2.408 -6.630 1.00 0.00 H new ATOM 0 HG LEU B 17 8.159 -3.996 -6.615 1.00 0.00 H new ATOM 0 HD11 LEU B 17 9.168 -3.644 -8.855 1.00 0.00 H new ATOM 0 HD12 LEU B 17 7.711 -4.660 -8.964 1.00 0.00 H new ATOM 0 HD13 LEU B 17 7.637 -2.946 -9.435 1.00 0.00 H new ATOM 0 HD21 LEU B 17 9.320 -1.859 -7.116 1.00 0.00 H new ATOM 0 HD22 LEU B 17 7.789 -1.164 -7.697 1.00 0.00 H new ATOM 0 HD23 LEU B 17 7.972 -1.603 -5.982 1.00 0.00 H new ATOM 580 N VAL B 18 5.366 -4.498 -3.974 1.00 0.00 N ATOM 581 CA VAL B 18 5.787 -4.405 -2.549 1.00 0.00 C ATOM 582 C VAL B 18 5.688 -5.785 -1.909 1.00 0.00 C ATOM 583 O VAL B 18 6.549 -6.218 -1.168 1.00 0.00 O ATOM 584 CB VAL B 18 4.875 -3.413 -1.808 1.00 0.00 C ATOM 585 CG1 VAL B 18 3.637 -4.102 -1.254 1.00 0.00 C ATOM 586 CG2 VAL B 18 5.644 -2.815 -0.647 1.00 0.00 C ATOM 0 H VAL B 18 4.362 -4.600 -4.124 1.00 0.00 H new ATOM 0 HA VAL B 18 6.816 -4.052 -2.488 1.00 0.00 H new ATOM 0 HB VAL B 18 4.562 -2.645 -2.516 1.00 0.00 H new ATOM 0 HG11 VAL B 18 3.015 -3.372 -0.737 1.00 0.00 H new ATOM 0 HG12 VAL B 18 3.071 -4.546 -2.073 1.00 0.00 H new ATOM 0 HG13 VAL B 18 3.937 -4.883 -0.555 1.00 0.00 H new ATOM 0 HG21 VAL B 18 5.007 -2.109 -0.114 1.00 0.00 H new ATOM 0 HG22 VAL B 18 5.954 -3.609 0.032 1.00 0.00 H new ATOM 0 HG23 VAL B 18 6.525 -2.295 -1.023 1.00 0.00 H new ATOM 596 N CYS B 19 4.625 -6.459 -2.199 1.00 0.00 N ATOM 597 CA CYS B 19 4.398 -7.815 -1.635 1.00 0.00 C ATOM 598 C CYS B 19 5.407 -8.844 -2.147 1.00 0.00 C ATOM 599 O CYS B 19 6.354 -9.182 -1.464 1.00 0.00 O ATOM 600 CB CYS B 19 2.986 -8.287 -1.979 1.00 0.00 C ATOM 601 SG CYS B 19 1.979 -8.288 -0.491 1.00 0.00 S ATOM 0 H CYS B 19 3.884 -6.125 -2.816 1.00 0.00 H new ATOM 0 HA CYS B 19 4.526 -7.735 -0.555 1.00 0.00 H new ATOM 0 HB2 CYS B 19 2.544 -7.632 -2.730 1.00 0.00 H new ATOM 0 HB3 CYS B 19 3.020 -9.288 -2.409 1.00 0.00 H new ATOM 606 N GLY B 20 5.190 -9.396 -3.313 1.00 0.00 N ATOM 607 CA GLY B 20 6.115 -10.446 -3.799 1.00 0.00 C ATOM 608 C GLY B 20 6.231 -11.500 -2.699 1.00 0.00 C ATOM 609 O GLY B 20 7.190 -12.243 -2.623 1.00 0.00 O ATOM 0 H GLY B 20 4.419 -9.164 -3.939 1.00 0.00 H new ATOM 0 HA2 GLY B 20 5.739 -10.892 -4.720 1.00 0.00 H new ATOM 0 HA3 GLY B 20 7.092 -10.021 -4.027 1.00 0.00 H new ATOM 613 N GLU B 21 5.244 -11.558 -1.844 1.00 0.00 N ATOM 614 CA GLU B 21 5.250 -12.543 -0.730 1.00 0.00 C ATOM 615 C GLU B 21 4.256 -13.648 -1.056 1.00 0.00 C ATOM 616 O GLU B 21 4.456 -14.804 -0.738 1.00 0.00 O ATOM 617 CB GLU B 21 4.815 -11.836 0.559 1.00 0.00 C ATOM 618 CG GLU B 21 5.875 -12.047 1.641 1.00 0.00 C ATOM 619 CD GLU B 21 5.336 -11.549 2.982 1.00 0.00 C ATOM 620 OE1 GLU B 21 4.272 -11.999 3.375 1.00 0.00 O ATOM 621 OE2 GLU B 21 5.996 -10.726 3.594 1.00 0.00 O ATOM 0 H GLU B 21 4.423 -10.954 -1.874 1.00 0.00 H new ATOM 0 HA GLU B 21 6.247 -12.964 -0.600 1.00 0.00 H new ATOM 0 HB2 GLU B 21 4.677 -10.771 0.373 1.00 0.00 H new ATOM 0 HB3 GLU B 21 3.855 -12.228 0.895 1.00 0.00 H new ATOM 0 HG2 GLU B 21 6.135 -13.103 1.710 1.00 0.00 H new ATOM 0 HG3 GLU B 21 6.788 -11.511 1.381 1.00 0.00 H new ATOM 628 N ARG B 22 3.187 -13.283 -1.697 1.00 0.00 N ATOM 629 CA ARG B 22 2.141 -14.279 -2.072 1.00 0.00 C ATOM 630 C ARG B 22 0.815 -13.557 -2.346 1.00 0.00 C ATOM 631 O ARG B 22 -0.248 -14.099 -2.119 1.00 0.00 O ATOM 632 CB ARG B 22 1.933 -15.268 -0.920 1.00 0.00 C ATOM 633 CG ARG B 22 2.355 -16.673 -1.360 1.00 0.00 C ATOM 634 CD ARG B 22 1.463 -17.707 -0.669 1.00 0.00 C ATOM 635 NE ARG B 22 2.223 -18.365 0.431 1.00 0.00 N ATOM 636 CZ ARG B 22 1.649 -18.574 1.585 1.00 0.00 C ATOM 637 NH1 ARG B 22 1.218 -17.564 2.288 1.00 0.00 N ATOM 638 NH2 ARG B 22 1.501 -19.790 2.034 1.00 0.00 N ATOM 0 H ARG B 22 2.987 -12.325 -1.983 1.00 0.00 H new ATOM 0 HA ARG B 22 2.465 -14.813 -2.965 1.00 0.00 H new ATOM 0 HB2 ARG B 22 2.516 -14.958 -0.053 1.00 0.00 H new ATOM 0 HB3 ARG B 22 0.886 -15.271 -0.616 1.00 0.00 H new ATOM 0 HG2 ARG B 22 2.271 -16.768 -2.443 1.00 0.00 H new ATOM 0 HG3 ARG B 22 3.400 -16.848 -1.105 1.00 0.00 H new ATOM 0 HD2 ARG B 22 0.571 -17.224 -0.270 1.00 0.00 H new ATOM 0 HD3 ARG B 22 1.127 -18.453 -1.390 1.00 0.00 H new ATOM 0 HE ARG B 22 3.191 -18.652 0.283 1.00 0.00 H new ATOM 0 HH11 ARG B 22 1.330 -16.613 1.936 1.00 0.00 H new ATOM 0 HH12 ARG B 22 0.769 -17.725 3.190 1.00 0.00 H new ATOM 0 HH21 ARG B 22 1.834 -20.581 1.483 1.00 0.00 H new ATOM 0 HH22 ARG B 22 1.052 -19.950 2.936 1.00 0.00 H new ATOM 652 N GLY B 23 0.859 -12.341 -2.824 1.00 0.00 N ATOM 653 CA GLY B 23 -0.414 -11.609 -3.094 1.00 0.00 C ATOM 654 C GLY B 23 -0.796 -10.790 -1.859 1.00 0.00 C ATOM 655 O GLY B 23 -0.264 -10.991 -0.786 1.00 0.00 O ATOM 0 H GLY B 23 1.713 -11.826 -3.038 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -0.295 -10.954 -3.957 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -1.208 -12.315 -3.337 1.00 0.00 H new ATOM 659 N PHE B 24 -1.704 -9.861 -1.995 1.00 0.00 N ATOM 660 CA PHE B 24 -2.091 -9.030 -0.818 1.00 0.00 C ATOM 661 C PHE B 24 -3.614 -8.896 -0.729 1.00 0.00 C ATOM 662 O PHE B 24 -4.351 -9.471 -1.505 1.00 0.00 O ATOM 663 CB PHE B 24 -1.477 -7.639 -0.972 1.00 0.00 C ATOM 664 CG PHE B 24 -1.624 -7.190 -2.405 1.00 0.00 C ATOM 665 CD1 PHE B 24 -2.787 -6.525 -2.814 1.00 0.00 C ATOM 666 CD2 PHE B 24 -0.602 -7.445 -3.327 1.00 0.00 C ATOM 667 CE1 PHE B 24 -2.928 -6.114 -4.146 1.00 0.00 C ATOM 668 CE2 PHE B 24 -0.741 -7.033 -4.660 1.00 0.00 C ATOM 669 CZ PHE B 24 -1.905 -6.367 -5.069 1.00 0.00 C ATOM 0 H PHE B 24 -2.192 -9.642 -2.864 1.00 0.00 H new ATOM 0 HA PHE B 24 -1.727 -9.511 0.090 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -1.972 -6.934 -0.304 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -0.424 -7.659 -0.691 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -3.575 -6.329 -2.102 1.00 0.00 H new ATOM 0 HD2 PHE B 24 0.294 -7.959 -3.011 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -3.825 -5.602 -4.461 1.00 0.00 H new ATOM 0 HE2 PHE B 24 0.048 -7.229 -5.371 1.00 0.00 H new ATOM 0 HZ PHE B 24 -2.013 -6.049 -6.095 1.00 0.00 H new ATOM 679 N PHE B 25 -4.083 -8.125 0.217 1.00 0.00 N ATOM 680 CA PHE B 25 -5.550 -7.925 0.377 1.00 0.00 C ATOM 681 C PHE B 25 -5.807 -6.478 0.802 1.00 0.00 C ATOM 682 O PHE B 25 -6.487 -6.221 1.777 1.00 0.00 O ATOM 683 CB PHE B 25 -6.086 -8.876 1.452 1.00 0.00 C ATOM 684 CG PHE B 25 -7.590 -8.973 1.341 1.00 0.00 C ATOM 685 CD1 PHE B 25 -8.170 -9.782 0.354 1.00 0.00 C ATOM 686 CD2 PHE B 25 -8.405 -8.256 2.227 1.00 0.00 C ATOM 687 CE1 PHE B 25 -9.566 -9.874 0.254 1.00 0.00 C ATOM 688 CE2 PHE B 25 -9.800 -8.349 2.127 1.00 0.00 C ATOM 689 CZ PHE B 25 -10.380 -9.157 1.141 1.00 0.00 C ATOM 0 H PHE B 25 -3.505 -7.622 0.891 1.00 0.00 H new ATOM 0 HA PHE B 25 -6.056 -8.131 -0.566 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -5.638 -9.863 1.334 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -5.807 -8.516 2.442 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -7.542 -10.334 -0.329 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -7.958 -7.632 2.987 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -10.013 -10.497 -0.506 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -10.428 -7.797 2.811 1.00 0.00 H new ATOM 0 HZ PHE B 25 -11.455 -9.227 1.064 1.00 0.00 H new ATOM 699 N TYR B 26 -5.258 -5.535 0.078 1.00 0.00 N ATOM 700 CA TYR B 26 -5.455 -4.097 0.426 1.00 0.00 C ATOM 701 C TYR B 26 -6.893 -3.882 0.899 1.00 0.00 C ATOM 702 O TYR B 26 -7.803 -4.570 0.480 1.00 0.00 O ATOM 703 CB TYR B 26 -5.178 -3.241 -0.813 1.00 0.00 C ATOM 704 CG TYR B 26 -5.466 -1.788 -0.517 1.00 0.00 C ATOM 705 CD1 TYR B 26 -4.705 -1.098 0.436 1.00 0.00 C ATOM 706 CD2 TYR B 26 -6.494 -1.128 -1.204 1.00 0.00 C ATOM 707 CE1 TYR B 26 -4.973 0.251 0.702 1.00 0.00 C ATOM 708 CE2 TYR B 26 -6.763 0.220 -0.937 1.00 0.00 C ATOM 709 CZ TYR B 26 -6.003 0.910 0.016 1.00 0.00 C ATOM 710 OH TYR B 26 -6.266 2.239 0.277 1.00 0.00 O ATOM 0 H TYR B 26 -4.678 -5.702 -0.744 1.00 0.00 H new ATOM 0 HA TYR B 26 -4.771 -3.810 1.225 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -4.139 -3.358 -1.120 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -5.796 -3.580 -1.644 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -3.912 -1.606 0.965 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -7.079 -1.660 -1.940 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -4.386 0.784 1.436 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -7.556 0.728 -1.466 1.00 0.00 H new ATOM 0 HH TYR B 26 -7.010 2.542 -0.285 1.00 0.00 H new ATOM 720 N THR B 27 -7.104 -2.948 1.783 1.00 0.00 N ATOM 721 CA THR B 27 -8.480 -2.708 2.294 1.00 0.00 C ATOM 722 C THR B 27 -9.095 -1.493 1.599 1.00 0.00 C ATOM 723 O THR B 27 -8.402 -0.626 1.104 1.00 0.00 O ATOM 724 CB THR B 27 -8.421 -2.463 3.802 1.00 0.00 C ATOM 725 OG1 THR B 27 -7.801 -1.211 4.051 1.00 0.00 O ATOM 726 CG2 THR B 27 -7.611 -3.576 4.469 1.00 0.00 C ATOM 0 H THR B 27 -6.383 -2.341 2.173 1.00 0.00 H new ATOM 0 HA THR B 27 -9.098 -3.582 2.087 1.00 0.00 H new ATOM 0 HB THR B 27 -9.432 -2.457 4.210 1.00 0.00 H new ATOM 0 HG1 THR B 27 -7.764 -1.051 5.017 1.00 0.00 H new ATOM 0 HG21 THR B 27 -7.569 -3.401 5.544 1.00 0.00 H new ATOM 0 HG22 THR B 27 -8.086 -4.538 4.276 1.00 0.00 H new ATOM 0 HG23 THR B 27 -6.600 -3.583 4.063 1.00 0.00 H new ATOM 734 N LYS B 28 -10.398 -1.429 1.565 1.00 0.00 N ATOM 735 CA LYS B 28 -11.088 -0.284 0.909 1.00 0.00 C ATOM 736 C LYS B 28 -12.584 -0.598 0.812 1.00 0.00 C ATOM 737 O LYS B 28 -13.406 0.178 1.257 1.00 0.00 O ATOM 738 CB LYS B 28 -10.516 -0.063 -0.493 1.00 0.00 C ATOM 739 CG LYS B 28 -10.219 1.422 -0.703 1.00 0.00 C ATOM 740 CD LYS B 28 -10.251 1.740 -2.201 1.00 0.00 C ATOM 741 CE LYS B 28 -11.678 1.581 -2.729 1.00 0.00 C ATOM 742 NZ LYS B 28 -11.641 0.980 -4.091 1.00 0.00 N ATOM 0 H LYS B 28 -11.020 -2.129 1.969 1.00 0.00 H new ATOM 0 HA LYS B 28 -10.936 0.621 1.497 1.00 0.00 H new ATOM 0 HB2 LYS B 28 -9.605 -0.647 -0.620 1.00 0.00 H new ATOM 0 HB3 LYS B 28 -11.225 -0.411 -1.244 1.00 0.00 H new ATOM 0 HG2 LYS B 28 -10.954 2.029 -0.175 1.00 0.00 H new ATOM 0 HG3 LYS B 28 -9.242 1.671 -0.288 1.00 0.00 H new ATOM 0 HD2 LYS B 28 -9.899 2.757 -2.375 1.00 0.00 H new ATOM 0 HD3 LYS B 28 -9.577 1.073 -2.739 1.00 0.00 H new ATOM 0 HE2 LYS B 28 -12.257 0.948 -2.057 1.00 0.00 H new ATOM 0 HE3 LYS B 28 -12.175 2.551 -2.761 1.00 0.00 H new ATOM 0 HZ1 LYS B 28 -12.611 0.872 -4.449 1.00 0.00 H new ATOM 0 HZ2 LYS B 28 -11.103 1.600 -4.730 1.00 0.00 H new ATOM 0 HZ3 LYS B 28 -11.183 0.047 -4.047 1.00 0.00 H new