USER MOD reduce.3.24.130724 H: found=0, std=0, add=300, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 302 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 5 GLN : amide:sc= 0.126 K(o=0.26,f=-0.9) USER MOD Set 1.2: A 9 SER OG : rot 158:sc= 0.129 USER MOD Single : A 8 THR OG1 : rot -170:sc= -1.47! USER MOD Single : A 12 SER OG : rot 180:sc= 0.428 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= -0.493 X(o=-0.49,f=-0.02!) USER MOD Single : A 19 TYR OH : rot 30:sc= -4.19! USER MOD Single : A 21 ASN : amide:sc=-0.00569 X(o=-0.0057,f=-0.00047) USER MOD Single : B 5 HIS : no HE2:sc= -10.3! C(o=-10!,f=-16!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS :FLIP no HE2:sc= -0.0719 F(o=-2,f=-0.072) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 0:sc= -5.05! USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -6.496 3.542 1.956 1.00 0.00 N ATOM 11 CA ILE A 2 -5.354 4.435 2.298 1.00 0.00 C ATOM 12 C ILE A 2 -4.889 5.179 1.043 1.00 0.00 C ATOM 13 O ILE A 2 -3.904 5.890 1.063 1.00 0.00 O ATOM 14 CB ILE A 2 -4.202 3.596 2.850 1.00 0.00 C ATOM 15 CG1 ILE A 2 -3.150 4.517 3.474 1.00 0.00 C ATOM 16 CG2 ILE A 2 -3.564 2.792 1.716 1.00 0.00 C ATOM 17 CD1 ILE A 2 -3.273 4.479 4.999 1.00 0.00 C ATOM 0 HA ILE A 2 -5.671 5.158 3.049 1.00 0.00 H new ATOM 0 HB ILE A 2 -4.585 2.914 3.609 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -2.151 4.202 3.172 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -3.285 5.537 3.114 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -2.743 2.194 2.111 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -4.311 2.134 1.272 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -3.183 3.474 0.956 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -2.523 5.135 5.441 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -4.268 4.815 5.292 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -3.116 3.460 5.351 1.00 0.00 H new ATOM 29 N VAL A 3 -5.590 5.022 -0.047 1.00 0.00 N ATOM 30 CA VAL A 3 -5.191 5.720 -1.298 1.00 0.00 C ATOM 31 C VAL A 3 -4.800 7.165 -0.979 1.00 0.00 C ATOM 32 O VAL A 3 -4.010 7.771 -1.674 1.00 0.00 O ATOM 33 CB VAL A 3 -6.371 5.714 -2.271 1.00 0.00 C ATOM 34 CG1 VAL A 3 -6.086 6.679 -3.418 1.00 0.00 C ATOM 35 CG2 VAL A 3 -6.563 4.305 -2.830 1.00 0.00 C ATOM 0 H VAL A 3 -6.423 4.439 -0.123 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.339 5.209 -1.747 1.00 0.00 H new ATOM 0 HB VAL A 3 -7.276 6.024 -1.748 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -6.926 6.676 -4.113 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -5.946 7.685 -3.021 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -5.182 6.366 -3.940 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -7.404 4.300 -3.524 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -5.659 3.995 -3.354 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.763 3.613 -2.012 1.00 0.00 H new ATOM 45 N GLU A 4 -5.348 7.721 0.066 1.00 0.00 N ATOM 46 CA GLU A 4 -5.009 9.127 0.426 1.00 0.00 C ATOM 47 C GLU A 4 -3.526 9.221 0.790 1.00 0.00 C ATOM 48 O GLU A 4 -2.953 10.292 0.825 1.00 0.00 O ATOM 49 CB GLU A 4 -5.857 9.566 1.621 1.00 0.00 C ATOM 50 CG GLU A 4 -6.900 10.586 1.162 1.00 0.00 C ATOM 51 CD GLU A 4 -8.239 10.288 1.839 1.00 0.00 C ATOM 52 OE1 GLU A 4 -8.676 9.153 1.769 1.00 0.00 O ATOM 53 OE2 GLU A 4 -8.805 11.203 2.416 1.00 0.00 O ATOM 0 H GLU A 4 -6.016 7.263 0.686 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.214 9.777 -0.424 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.350 8.702 2.067 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.221 10.003 2.391 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -6.571 11.595 1.411 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -7.011 10.545 0.078 1.00 0.00 H new ATOM 60 N GLN A 5 -2.899 8.109 1.062 1.00 0.00 N ATOM 61 CA GLN A 5 -1.455 8.138 1.426 1.00 0.00 C ATOM 62 C GLN A 5 -0.621 7.644 0.239 1.00 0.00 C ATOM 63 O GLN A 5 0.386 8.228 -0.109 1.00 0.00 O ATOM 64 CB GLN A 5 -1.215 7.232 2.634 1.00 0.00 C ATOM 65 CG GLN A 5 -0.042 7.771 3.457 1.00 0.00 C ATOM 66 CD GLN A 5 -0.564 8.740 4.520 1.00 0.00 C ATOM 67 OE1 GLN A 5 -0.372 9.935 4.417 1.00 0.00 O ATOM 68 NE2 GLN A 5 -1.223 8.272 5.545 1.00 0.00 N ATOM 0 H GLN A 5 -3.325 7.182 1.048 1.00 0.00 H new ATOM 0 HA GLN A 5 -1.162 9.158 1.676 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -2.113 7.185 3.250 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -1.003 6.216 2.302 1.00 0.00 H new ATOM 0 HG2 GLN A 5 0.491 6.947 3.932 1.00 0.00 H new ATOM 0 HG3 GLN A 5 0.670 8.278 2.806 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -1.385 7.269 5.632 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -1.576 8.910 6.259 1.00 0.00 H new ATOM 77 N CYS A 6 -1.036 6.574 -0.387 1.00 0.00 N ATOM 78 CA CYS A 6 -0.267 6.048 -1.552 1.00 0.00 C ATOM 79 C CYS A 6 -0.533 6.924 -2.779 1.00 0.00 C ATOM 80 O CYS A 6 -0.018 6.679 -3.853 1.00 0.00 O ATOM 81 CB CYS A 6 -0.699 4.608 -1.838 1.00 0.00 C ATOM 82 SG CYS A 6 -0.059 3.518 -0.540 1.00 0.00 S ATOM 0 H CYS A 6 -1.872 6.043 -0.142 1.00 0.00 H new ATOM 0 HA CYS A 6 0.799 6.066 -1.324 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.786 4.544 -1.878 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.325 4.291 -2.811 1.00 0.00 H new ATOM 87 N CYS A 7 -1.326 7.951 -2.628 1.00 0.00 N ATOM 88 CA CYS A 7 -1.617 8.848 -3.778 1.00 0.00 C ATOM 89 C CYS A 7 -1.446 10.305 -3.335 1.00 0.00 C ATOM 90 O CYS A 7 -0.591 11.015 -3.821 1.00 0.00 O ATOM 91 CB CYS A 7 -3.051 8.623 -4.247 1.00 0.00 C ATOM 92 SG CYS A 7 -3.100 8.677 -6.052 1.00 0.00 S ATOM 0 H CYS A 7 -1.785 8.206 -1.754 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.931 8.631 -4.597 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.416 7.660 -3.890 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.707 9.387 -3.830 1.00 0.00 H new ATOM 97 N THR A 8 -2.247 10.752 -2.406 1.00 0.00 N ATOM 98 CA THR A 8 -2.117 12.155 -1.926 1.00 0.00 C ATOM 99 C THR A 8 -0.760 12.321 -1.242 1.00 0.00 C ATOM 100 O THR A 8 -0.194 13.396 -1.205 1.00 0.00 O ATOM 101 CB THR A 8 -3.238 12.462 -0.929 1.00 0.00 C ATOM 102 OG1 THR A 8 -4.335 11.593 -1.170 1.00 0.00 O ATOM 103 CG2 THR A 8 -3.687 13.914 -1.092 1.00 0.00 C ATOM 0 H THR A 8 -2.984 10.206 -1.960 1.00 0.00 H new ATOM 0 HA THR A 8 -2.191 12.843 -2.768 1.00 0.00 H new ATOM 0 HB THR A 8 -2.872 12.311 0.087 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.108 11.888 -0.644 1.00 0.00 H new ATOM 0 HG21 THR A 8 -4.485 14.130 -0.381 1.00 0.00 H new ATOM 0 HG22 THR A 8 -2.844 14.579 -0.904 1.00 0.00 H new ATOM 0 HG23 THR A 8 -4.053 14.070 -2.107 1.00 0.00 H new ATOM 111 N SER A 9 -0.232 11.255 -0.703 1.00 0.00 N ATOM 112 CA SER A 9 1.090 11.331 -0.024 1.00 0.00 C ATOM 113 C SER A 9 1.994 10.219 -0.558 1.00 0.00 C ATOM 114 O SER A 9 1.759 9.674 -1.619 1.00 0.00 O ATOM 115 CB SER A 9 0.901 11.154 1.482 1.00 0.00 C ATOM 116 OG SER A 9 -0.353 11.704 1.866 1.00 0.00 O ATOM 0 H SER A 9 -0.663 10.331 -0.705 1.00 0.00 H new ATOM 0 HA SER A 9 1.547 12.301 -0.219 1.00 0.00 H new ATOM 0 HB2 SER A 9 0.943 10.097 1.744 1.00 0.00 H new ATOM 0 HB3 SER A 9 1.709 11.648 2.022 1.00 0.00 H new ATOM 0 HG SER A 9 -0.642 11.300 2.711 1.00 0.00 H new ATOM 122 N ILE A 10 3.025 9.874 0.162 1.00 0.00 N ATOM 123 CA ILE A 10 3.934 8.798 -0.312 1.00 0.00 C ATOM 124 C ILE A 10 3.994 7.683 0.737 1.00 0.00 C ATOM 125 O ILE A 10 4.728 7.766 1.701 1.00 0.00 O ATOM 126 CB ILE A 10 5.332 9.376 -0.522 1.00 0.00 C ATOM 127 CG1 ILE A 10 5.328 10.290 -1.749 1.00 0.00 C ATOM 128 CG2 ILE A 10 6.322 8.236 -0.743 1.00 0.00 C ATOM 129 CD1 ILE A 10 5.232 11.749 -1.297 1.00 0.00 C ATOM 0 H ILE A 10 3.276 10.292 1.058 1.00 0.00 H new ATOM 0 HA ILE A 10 3.562 8.391 -1.252 1.00 0.00 H new ATOM 0 HB ILE A 10 5.624 9.950 0.357 1.00 0.00 H new ATOM 0 HG12 ILE A 10 6.236 10.138 -2.332 1.00 0.00 H new ATOM 0 HG13 ILE A 10 4.487 10.043 -2.397 1.00 0.00 H new ATOM 0 HG21 ILE A 10 7.321 8.646 -0.893 1.00 0.00 H new ATOM 0 HG22 ILE A 10 6.325 7.583 0.129 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.028 7.664 -1.623 1.00 0.00 H new ATOM 0 HD11 ILE A 10 5.229 12.401 -2.170 1.00 0.00 H new ATOM 0 HD12 ILE A 10 4.311 11.895 -0.732 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.087 11.991 -0.666 1.00 0.00 H new ATOM 141 N CYS A 11 3.227 6.641 0.557 1.00 0.00 N ATOM 142 CA CYS A 11 3.242 5.526 1.546 1.00 0.00 C ATOM 143 C CYS A 11 4.479 4.658 1.317 1.00 0.00 C ATOM 144 O CYS A 11 4.914 4.461 0.198 1.00 0.00 O ATOM 145 CB CYS A 11 1.980 4.674 1.379 1.00 0.00 C ATOM 146 SG CYS A 11 1.876 4.064 -0.323 1.00 0.00 S ATOM 0 H CYS A 11 2.592 6.514 -0.231 1.00 0.00 H new ATOM 0 HA CYS A 11 3.269 5.937 2.555 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.001 3.836 2.075 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.096 5.265 1.618 1.00 0.00 H new ATOM 151 N SER A 12 5.053 4.138 2.367 1.00 0.00 N ATOM 152 CA SER A 12 6.264 3.284 2.212 1.00 0.00 C ATOM 153 C SER A 12 5.842 1.820 2.066 1.00 0.00 C ATOM 154 O SER A 12 4.764 1.431 2.467 1.00 0.00 O ATOM 155 CB SER A 12 7.156 3.439 3.443 1.00 0.00 C ATOM 156 OG SER A 12 6.829 2.429 4.390 1.00 0.00 O ATOM 0 H SER A 12 4.735 4.268 3.327 1.00 0.00 H new ATOM 0 HA SER A 12 6.815 3.592 1.323 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.205 3.361 3.158 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.018 4.426 3.884 1.00 0.00 H new ATOM 0 HG SER A 12 7.400 2.524 5.180 1.00 0.00 H new ATOM 162 N LEU A 13 6.687 1.005 1.494 1.00 0.00 N ATOM 163 CA LEU A 13 6.338 -0.434 1.321 1.00 0.00 C ATOM 164 C LEU A 13 6.152 -1.090 2.689 1.00 0.00 C ATOM 165 O LEU A 13 5.673 -2.202 2.795 1.00 0.00 O ATOM 166 CB LEU A 13 7.464 -1.140 0.567 1.00 0.00 C ATOM 167 CG LEU A 13 8.768 -0.997 1.350 1.00 0.00 C ATOM 168 CD1 LEU A 13 9.224 -2.371 1.838 1.00 0.00 C ATOM 169 CD2 LEU A 13 9.842 -0.396 0.441 1.00 0.00 C ATOM 0 H LEU A 13 7.605 1.274 1.139 1.00 0.00 H new ATOM 0 HA LEU A 13 5.410 -0.515 0.755 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.221 -2.194 0.433 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.576 -0.710 -0.428 1.00 0.00 H new ATOM 0 HG LEU A 13 8.608 -0.343 2.207 1.00 0.00 H new ATOM 0 HD11 LEU A 13 10.154 -2.268 2.397 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.458 -2.800 2.484 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.385 -3.026 0.982 1.00 0.00 H new ATOM 0 HD21 LEU A 13 10.774 -0.293 0.997 1.00 0.00 H new ATOM 0 HD22 LEU A 13 10.002 -1.051 -0.416 1.00 0.00 H new ATOM 0 HD23 LEU A 13 9.517 0.584 0.093 1.00 0.00 H new ATOM 181 N TYR A 14 6.529 -0.414 3.739 1.00 0.00 N ATOM 182 CA TYR A 14 6.375 -1.003 5.098 1.00 0.00 C ATOM 183 C TYR A 14 4.932 -0.818 5.572 1.00 0.00 C ATOM 184 O TYR A 14 4.339 -1.706 6.153 1.00 0.00 O ATOM 185 CB TYR A 14 7.326 -0.297 6.066 1.00 0.00 C ATOM 186 CG TYR A 14 7.777 -1.268 7.131 1.00 0.00 C ATOM 187 CD1 TYR A 14 8.714 -2.262 6.822 1.00 0.00 C ATOM 188 CD2 TYR A 14 7.257 -1.174 8.428 1.00 0.00 C ATOM 189 CE1 TYR A 14 9.134 -3.162 7.811 1.00 0.00 C ATOM 190 CE2 TYR A 14 7.675 -2.073 9.417 1.00 0.00 C ATOM 191 CZ TYR A 14 8.613 -3.067 9.109 1.00 0.00 C ATOM 192 OH TYR A 14 9.025 -3.954 10.084 1.00 0.00 O ATOM 0 H TYR A 14 6.937 0.521 3.714 1.00 0.00 H new ATOM 0 HA TYR A 14 6.612 -2.066 5.065 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.189 0.092 5.525 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.827 0.556 6.525 1.00 0.00 H new ATOM 0 HD1 TYR A 14 9.113 -2.335 5.821 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.534 -0.408 8.665 1.00 0.00 H new ATOM 0 HE1 TYR A 14 9.858 -3.927 7.573 1.00 0.00 H new ATOM 0 HE2 TYR A 14 7.274 -2.000 10.417 1.00 0.00 H new ATOM 0 HH TYR A 14 8.568 -3.749 10.927 1.00 0.00 H new ATOM 202 N GLN A 15 4.363 0.331 5.330 1.00 0.00 N ATOM 203 CA GLN A 15 2.960 0.575 5.768 1.00 0.00 C ATOM 204 C GLN A 15 2.003 -0.265 4.917 1.00 0.00 C ATOM 205 O GLN A 15 1.109 -0.912 5.427 1.00 0.00 O ATOM 206 CB GLN A 15 2.624 2.058 5.598 1.00 0.00 C ATOM 207 CG GLN A 15 2.923 2.804 6.901 1.00 0.00 C ATOM 208 CD GLN A 15 3.820 4.010 6.607 1.00 0.00 C ATOM 209 OE1 GLN A 15 4.910 4.111 7.133 1.00 0.00 O ATOM 210 NE2 GLN A 15 3.403 4.933 5.785 1.00 0.00 N ATOM 0 H GLN A 15 4.809 1.111 4.848 1.00 0.00 H new ATOM 0 HA GLN A 15 2.854 0.295 6.816 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.208 2.483 4.782 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.573 2.175 5.333 1.00 0.00 H new ATOM 0 HG2 GLN A 15 1.993 3.134 7.365 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.414 2.137 7.610 1.00 0.00 H new ATOM 0 HE21 GLN A 15 2.487 4.847 5.344 1.00 0.00 H new ATOM 0 HE22 GLN A 15 3.993 5.741 5.583 1.00 0.00 H new ATOM 219 N LEU A 16 2.184 -0.263 3.624 1.00 0.00 N ATOM 220 CA LEU A 16 1.284 -1.059 2.747 1.00 0.00 C ATOM 221 C LEU A 16 1.591 -2.546 2.921 1.00 0.00 C ATOM 222 O LEU A 16 0.827 -3.400 2.518 1.00 0.00 O ATOM 223 CB LEU A 16 1.499 -0.649 1.292 1.00 0.00 C ATOM 224 CG LEU A 16 2.965 -0.830 0.937 1.00 0.00 C ATOM 225 CD1 LEU A 16 3.159 -2.202 0.297 1.00 0.00 C ATOM 226 CD2 LEU A 16 3.392 0.264 -0.045 1.00 0.00 C ATOM 0 H LEU A 16 2.916 0.256 3.139 1.00 0.00 H new ATOM 0 HA LEU A 16 0.245 -0.873 3.021 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.875 -1.254 0.634 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.202 0.390 1.146 1.00 0.00 H new ATOM 0 HG LEU A 16 3.574 -0.759 1.838 1.00 0.00 H new ATOM 0 HD11 LEU A 16 4.209 -2.338 0.040 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.854 -2.978 0.999 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.552 -2.271 -0.606 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.444 0.134 -0.300 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.788 0.196 -0.950 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.248 1.242 0.415 1.00 0.00 H new ATOM 238 N GLU A 17 2.704 -2.862 3.524 1.00 0.00 N ATOM 239 CA GLU A 17 3.056 -4.294 3.729 1.00 0.00 C ATOM 240 C GLU A 17 1.956 -4.971 4.547 1.00 0.00 C ATOM 241 O GLU A 17 1.711 -6.154 4.417 1.00 0.00 O ATOM 242 CB GLU A 17 4.385 -4.393 4.481 1.00 0.00 C ATOM 243 CG GLU A 17 5.150 -5.630 4.007 1.00 0.00 C ATOM 244 CD GLU A 17 4.573 -6.877 4.681 1.00 0.00 C ATOM 245 OE1 GLU A 17 4.025 -6.742 5.762 1.00 0.00 O ATOM 246 OE2 GLU A 17 4.691 -7.946 4.104 1.00 0.00 O ATOM 0 H GLU A 17 3.383 -2.191 3.883 1.00 0.00 H new ATOM 0 HA GLU A 17 3.151 -4.788 2.762 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.980 -3.496 4.308 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.204 -4.454 5.554 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.077 -5.723 2.923 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.208 -5.530 4.248 1.00 0.00 H new ATOM 253 N ASN A 18 1.289 -4.230 5.390 1.00 0.00 N ATOM 254 CA ASN A 18 0.205 -4.835 6.215 1.00 0.00 C ATOM 255 C ASN A 18 -1.007 -5.129 5.329 1.00 0.00 C ATOM 256 O ASN A 18 -1.988 -5.694 5.771 1.00 0.00 O ATOM 257 CB ASN A 18 -0.196 -3.859 7.322 1.00 0.00 C ATOM 258 CG ASN A 18 -0.808 -4.635 8.490 1.00 0.00 C ATOM 259 OD1 ASN A 18 -1.431 -5.660 8.294 1.00 0.00 O ATOM 260 ND2 ASN A 18 -0.659 -4.185 9.707 1.00 0.00 N ATOM 0 H ASN A 18 1.448 -3.234 5.543 1.00 0.00 H new ATOM 0 HA ASN A 18 0.562 -5.764 6.661 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.676 -3.299 7.661 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -0.913 -3.133 6.939 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -1.065 -4.694 10.492 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -0.136 -3.325 9.872 1.00 0.00 H new ATOM 267 N TYR A 19 -0.949 -4.753 4.080 1.00 0.00 N ATOM 268 CA TYR A 19 -2.100 -5.015 3.171 1.00 0.00 C ATOM 269 C TYR A 19 -2.000 -6.439 2.623 1.00 0.00 C ATOM 270 O TYR A 19 -2.879 -6.911 1.931 1.00 0.00 O ATOM 271 CB TYR A 19 -2.068 -4.018 2.010 1.00 0.00 C ATOM 272 CG TYR A 19 -2.436 -2.643 2.515 1.00 0.00 C ATOM 273 CD1 TYR A 19 -1.691 -2.048 3.542 1.00 0.00 C ATOM 274 CD2 TYR A 19 -3.527 -1.963 1.957 1.00 0.00 C ATOM 275 CE1 TYR A 19 -2.036 -0.774 4.011 1.00 0.00 C ATOM 276 CE2 TYR A 19 -3.872 -0.687 2.427 1.00 0.00 C ATOM 277 CZ TYR A 19 -3.127 -0.094 3.454 1.00 0.00 C ATOM 278 OH TYR A 19 -3.467 1.161 3.915 1.00 0.00 O ATOM 0 H TYR A 19 -0.156 -4.277 3.651 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.034 -4.902 3.722 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.075 -3.998 1.561 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.764 -4.329 1.231 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -0.850 -2.572 3.972 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -4.102 -2.421 1.166 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.461 -0.316 4.802 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -4.712 -0.162 1.997 1.00 0.00 H new ATOM 0 HH TYR A 19 -2.663 1.622 4.233 1.00 0.00 H new ATOM 288 N CYS A 20 -0.932 -7.126 2.925 1.00 0.00 N ATOM 289 CA CYS A 20 -0.771 -8.517 2.420 1.00 0.00 C ATOM 290 C CYS A 20 -1.878 -9.401 2.999 1.00 0.00 C ATOM 291 O CYS A 20 -2.419 -9.129 4.052 1.00 0.00 O ATOM 292 CB CYS A 20 0.593 -9.058 2.846 1.00 0.00 C ATOM 293 SG CYS A 20 1.318 -9.991 1.477 1.00 0.00 S ATOM 0 H CYS A 20 -0.163 -6.782 3.501 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.838 -8.520 1.332 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.251 -8.236 3.130 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.486 -9.698 3.722 1.00 0.00 H new ATOM 298 N ASN A 21 -2.220 -10.459 2.317 1.00 0.00 N ATOM 299 CA ASN A 21 -3.290 -11.362 2.825 1.00 0.00 C ATOM 300 C ASN A 21 -2.829 -12.816 2.697 1.00 0.00 C ATOM 301 O ASN A 21 -2.543 -13.417 3.719 1.00 0.00 O ATOM 302 CB ASN A 21 -4.564 -11.150 2.002 1.00 0.00 C ATOM 303 CG ASN A 21 -5.541 -12.300 2.253 1.00 0.00 C ATOM 304 OD1 ASN A 21 -6.169 -12.365 3.291 1.00 0.00 O ATOM 305 ND2 ASN A 21 -5.694 -13.218 1.337 1.00 0.00 N ATOM 306 OXT ASN A 21 -2.773 -13.303 1.579 1.00 0.00 O ATOM 0 H ASN A 21 -1.804 -10.737 1.428 1.00 0.00 H new ATOM 0 HA ASN A 21 -3.494 -11.139 3.872 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -5.028 -10.201 2.271 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.318 -11.095 0.942 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -6.341 -13.991 1.493 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -5.166 -13.162 0.466 1.00 0.00 H new ATOM 383 N HIS B 5 4.015 9.221 -5.632 1.00 0.00 N ATOM 384 CA HIS B 5 2.602 8.870 -5.322 1.00 0.00 C ATOM 385 C HIS B 5 2.077 7.910 -6.392 1.00 0.00 C ATOM 386 O HIS B 5 2.395 8.037 -7.558 1.00 0.00 O ATOM 387 CB HIS B 5 1.750 10.139 -5.320 1.00 0.00 C ATOM 388 CG HIS B 5 2.386 11.173 -4.429 1.00 0.00 C ATOM 389 ND1 HIS B 5 1.826 11.521 -3.218 1.00 0.00 N ATOM 390 CD2 HIS B 5 3.520 11.922 -4.587 1.00 0.00 C ATOM 391 CE1 HIS B 5 2.623 12.459 -2.683 1.00 0.00 C ATOM 392 NE2 HIS B 5 3.671 12.736 -3.484 1.00 0.00 N ATOM 0 HA HIS B 5 2.549 8.396 -4.342 1.00 0.00 H new ATOM 0 HB2 HIS B 5 1.655 10.527 -6.334 1.00 0.00 H new ATOM 0 HB3 HIS B 5 0.743 9.912 -4.970 1.00 0.00 H new ATOM 0 HD1 HIS B 5 0.973 11.140 -2.809 1.00 0.00 H new ATOM 0 HD2 HIS B 5 4.187 11.882 -5.436 1.00 0.00 H new ATOM 0 HE1 HIS B 5 2.446 12.933 -1.729 1.00 0.00 H new ATOM 400 N LEU B 6 1.280 6.948 -6.013 1.00 0.00 N ATOM 401 CA LEU B 6 0.754 5.994 -7.025 1.00 0.00 C ATOM 402 C LEU B 6 -0.717 5.680 -6.750 1.00 0.00 C ATOM 403 O LEU B 6 -1.129 5.491 -5.623 1.00 0.00 O ATOM 404 CB LEU B 6 1.555 4.694 -6.979 1.00 0.00 C ATOM 405 CG LEU B 6 2.850 4.850 -7.778 1.00 0.00 C ATOM 406 CD1 LEU B 6 2.562 5.469 -9.147 1.00 0.00 C ATOM 407 CD2 LEU B 6 3.813 5.751 -7.009 1.00 0.00 C ATOM 0 H LEU B 6 0.974 6.784 -5.054 1.00 0.00 H new ATOM 0 HA LEU B 6 0.847 6.452 -8.010 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.784 4.435 -5.945 1.00 0.00 H new ATOM 0 HB3 LEU B 6 0.961 3.877 -7.388 1.00 0.00 H new ATOM 0 HG LEU B 6 3.295 3.866 -7.923 1.00 0.00 H new ATOM 0 HD11 LEU B 6 3.494 5.573 -9.703 1.00 0.00 H new ATOM 0 HD12 LEU B 6 1.879 4.825 -9.701 1.00 0.00 H new ATOM 0 HD13 LEU B 6 2.107 6.451 -9.014 1.00 0.00 H new ATOM 0 HD21 LEU B 6 4.737 5.864 -7.576 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.356 6.729 -6.861 1.00 0.00 H new ATOM 0 HD23 LEU B 6 4.034 5.304 -6.040 1.00 0.00 H new ATOM 419 N CYS B 7 -1.502 5.604 -7.787 1.00 0.00 N ATOM 420 CA CYS B 7 -2.945 5.274 -7.634 1.00 0.00 C ATOM 421 C CYS B 7 -3.285 4.098 -8.544 1.00 0.00 C ATOM 422 O CYS B 7 -2.412 3.434 -9.066 1.00 0.00 O ATOM 423 CB CYS B 7 -3.808 6.479 -8.017 1.00 0.00 C ATOM 424 SG CYS B 7 -4.457 7.264 -6.522 1.00 0.00 S ATOM 0 H CYS B 7 -1.200 5.759 -8.749 1.00 0.00 H new ATOM 0 HA CYS B 7 -3.145 5.014 -6.595 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -3.217 7.195 -8.588 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -4.630 6.161 -8.658 1.00 0.00 H new ATOM 429 N GLY B 8 -4.547 3.841 -8.737 1.00 0.00 N ATOM 430 CA GLY B 8 -4.963 2.713 -9.618 1.00 0.00 C ATOM 431 C GLY B 8 -4.033 1.513 -9.426 1.00 0.00 C ATOM 432 O GLY B 8 -3.560 1.238 -8.339 1.00 0.00 O ATOM 0 H GLY B 8 -5.315 4.367 -8.320 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -5.989 2.425 -9.390 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -4.945 3.032 -10.660 1.00 0.00 H new ATOM 436 N SER B 9 -3.777 0.790 -10.482 1.00 0.00 N ATOM 437 CA SER B 9 -2.893 -0.405 -10.381 1.00 0.00 C ATOM 438 C SER B 9 -1.464 0.012 -10.006 1.00 0.00 C ATOM 439 O SER B 9 -0.704 -0.771 -9.471 1.00 0.00 O ATOM 440 CB SER B 9 -2.869 -1.132 -11.725 1.00 0.00 C ATOM 441 OG SER B 9 -2.500 -0.219 -12.751 1.00 0.00 O ATOM 0 H SER B 9 -4.144 0.977 -11.415 1.00 0.00 H new ATOM 0 HA SER B 9 -3.283 -1.065 -9.606 1.00 0.00 H new ATOM 0 HB2 SER B 9 -2.162 -1.961 -11.690 1.00 0.00 H new ATOM 0 HB3 SER B 9 -3.849 -1.558 -11.938 1.00 0.00 H new ATOM 0 HG SER B 9 -2.483 -0.685 -13.613 1.00 0.00 H new ATOM 447 N HIS B 10 -1.086 1.231 -10.286 1.00 0.00 N ATOM 448 CA HIS B 10 0.302 1.676 -9.949 1.00 0.00 C ATOM 449 C HIS B 10 0.500 1.647 -8.437 1.00 0.00 C ATOM 450 O HIS B 10 1.517 1.202 -7.944 1.00 0.00 O ATOM 451 CB HIS B 10 0.553 3.103 -10.455 1.00 0.00 C ATOM 452 CG HIS B 10 -0.330 3.404 -11.632 1.00 0.00 C ATOM 453 ND1 HIS B 10 -1.548 4.018 -11.703 1.00 0.00 N flip ATOM 454 CD2 HIS B 10 0.034 3.057 -12.917 1.00 0.00 C flip ATOM 455 CE1 HIS B 10 -1.949 4.060 -13.020 1.00 0.00 C flip ATOM 456 NE2 HIS B 10 -0.959 3.467 -13.719 1.00 0.00 N flip ATOM 0 H HIS B 10 -1.673 1.936 -10.731 1.00 0.00 H new ATOM 0 HA HIS B 10 1.004 0.997 -10.432 1.00 0.00 H new ATOM 0 HB2 HIS B 10 0.360 3.818 -9.655 1.00 0.00 H new ATOM 0 HB3 HIS B 10 1.599 3.216 -10.739 1.00 0.00 H new ATOM 0 HD1 HIS B 10 -2.074 4.385 -10.910 1.00 0.00 H new ATOM 0 HD2 HIS B 10 0.941 2.554 -13.218 1.00 0.00 H new ATOM 0 HE1 HIS B 10 -2.864 4.480 -13.411 1.00 0.00 H new ATOM 464 N LEU B 11 -0.455 2.126 -7.694 1.00 0.00 N ATOM 465 CA LEU B 11 -0.302 2.127 -6.216 1.00 0.00 C ATOM 466 C LEU B 11 -0.295 0.679 -5.705 1.00 0.00 C ATOM 467 O LEU B 11 0.388 0.350 -4.755 1.00 0.00 O ATOM 468 CB LEU B 11 -1.436 2.946 -5.590 1.00 0.00 C ATOM 469 CG LEU B 11 -2.550 2.043 -5.082 1.00 0.00 C ATOM 470 CD1 LEU B 11 -2.293 1.707 -3.618 1.00 0.00 C ATOM 471 CD2 LEU B 11 -3.869 2.781 -5.211 1.00 0.00 C ATOM 0 H LEU B 11 -1.331 2.515 -8.044 1.00 0.00 H new ATOM 0 HA LEU B 11 0.643 2.588 -5.930 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -1.045 3.544 -4.767 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.836 3.642 -6.328 1.00 0.00 H new ATOM 0 HG LEU B 11 -2.584 1.121 -5.663 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -3.088 1.060 -3.248 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -1.335 1.195 -3.525 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -2.271 2.626 -3.032 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -4.678 2.146 -4.850 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -3.834 3.695 -4.619 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -4.044 3.033 -6.257 1.00 0.00 H new ATOM 483 N VAL B 12 -1.029 -0.193 -6.344 1.00 0.00 N ATOM 484 CA VAL B 12 -1.029 -1.616 -5.894 1.00 0.00 C ATOM 485 C VAL B 12 0.166 -2.317 -6.515 1.00 0.00 C ATOM 486 O VAL B 12 0.766 -3.175 -5.912 1.00 0.00 O ATOM 487 CB VAL B 12 -2.312 -2.348 -6.297 1.00 0.00 C ATOM 488 CG1 VAL B 12 -3.233 -2.441 -5.091 1.00 0.00 C ATOM 489 CG2 VAL B 12 -3.030 -1.596 -7.408 1.00 0.00 C ATOM 0 H VAL B 12 -1.622 0.014 -7.148 1.00 0.00 H new ATOM 0 HA VAL B 12 -0.972 -1.631 -4.806 1.00 0.00 H new ATOM 0 HB VAL B 12 -2.050 -3.344 -6.654 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -4.149 -2.961 -5.372 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -2.733 -2.990 -4.293 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -3.478 -1.438 -4.742 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -3.939 -2.131 -7.681 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -3.288 -0.595 -7.062 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -2.377 -1.522 -8.278 1.00 0.00 H new ATOM 499 N GLU B 13 0.541 -1.945 -7.709 1.00 0.00 N ATOM 500 CA GLU B 13 1.727 -2.592 -8.330 1.00 0.00 C ATOM 501 C GLU B 13 2.833 -2.586 -7.284 1.00 0.00 C ATOM 502 O GLU B 13 3.636 -3.491 -7.195 1.00 0.00 O ATOM 503 CB GLU B 13 2.163 -1.810 -9.567 1.00 0.00 C ATOM 504 CG GLU B 13 1.468 -2.382 -10.804 1.00 0.00 C ATOM 505 CD GLU B 13 2.366 -3.438 -11.451 1.00 0.00 C ATOM 506 OE1 GLU B 13 3.191 -3.998 -10.746 1.00 0.00 O ATOM 507 OE2 GLU B 13 2.215 -3.670 -12.638 1.00 0.00 O ATOM 0 H GLU B 13 0.083 -1.230 -8.274 1.00 0.00 H new ATOM 0 HA GLU B 13 1.498 -3.610 -8.645 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.912 -0.756 -9.451 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.245 -1.869 -9.685 1.00 0.00 H new ATOM 0 HG2 GLU B 13 0.512 -2.824 -10.525 1.00 0.00 H new ATOM 0 HG3 GLU B 13 1.255 -1.585 -11.516 1.00 0.00 H new ATOM 514 N ALA B 14 2.832 -1.580 -6.449 1.00 0.00 N ATOM 515 CA ALA B 14 3.830 -1.518 -5.355 1.00 0.00 C ATOM 516 C ALA B 14 3.421 -2.575 -4.334 1.00 0.00 C ATOM 517 O ALA B 14 4.220 -3.376 -3.891 1.00 0.00 O ATOM 518 CB ALA B 14 3.814 -0.129 -4.714 1.00 0.00 C ATOM 0 H ALA B 14 2.178 -0.798 -6.483 1.00 0.00 H new ATOM 0 HA ALA B 14 4.838 -1.701 -5.726 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.550 -0.090 -3.911 1.00 0.00 H new ATOM 0 HB2 ALA B 14 4.058 0.622 -5.466 1.00 0.00 H new ATOM 0 HB3 ALA B 14 2.823 0.073 -4.308 1.00 0.00 H new ATOM 524 N LEU B 15 2.155 -2.612 -3.993 1.00 0.00 N ATOM 525 CA LEU B 15 1.669 -3.649 -3.043 1.00 0.00 C ATOM 526 C LEU B 15 1.930 -5.011 -3.681 1.00 0.00 C ATOM 527 O LEU B 15 2.586 -5.868 -3.123 1.00 0.00 O ATOM 528 CB LEU B 15 0.166 -3.480 -2.827 1.00 0.00 C ATOM 529 CG LEU B 15 -0.075 -2.667 -1.563 1.00 0.00 C ATOM 530 CD1 LEU B 15 -1.564 -2.353 -1.438 1.00 0.00 C ATOM 531 CD2 LEU B 15 0.375 -3.477 -0.345 1.00 0.00 C ATOM 0 H LEU B 15 1.442 -1.967 -4.334 1.00 0.00 H new ATOM 0 HA LEU B 15 2.179 -3.560 -2.084 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.282 -2.979 -3.685 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -0.312 -4.456 -2.742 1.00 0.00 H new ATOM 0 HG LEU B 15 0.492 -1.737 -1.614 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.738 -1.771 -0.533 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -1.889 -1.780 -2.306 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -2.129 -3.284 -1.385 1.00 0.00 H new ATOM 0 HD21 LEU B 15 0.203 -2.897 0.562 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.194 -4.405 -0.295 1.00 0.00 H new ATOM 0 HD23 LEU B 15 1.437 -3.707 -0.433 1.00 0.00 H new ATOM 543 N TYR B 16 1.429 -5.187 -4.870 1.00 0.00 N ATOM 544 CA TYR B 16 1.632 -6.454 -5.615 1.00 0.00 C ATOM 545 C TYR B 16 3.072 -6.926 -5.409 1.00 0.00 C ATOM 546 O TYR B 16 3.346 -8.106 -5.320 1.00 0.00 O ATOM 547 CB TYR B 16 1.389 -6.172 -7.100 1.00 0.00 C ATOM 548 CG TYR B 16 0.395 -7.156 -7.660 1.00 0.00 C ATOM 549 CD1 TYR B 16 0.487 -8.510 -7.325 1.00 0.00 C ATOM 550 CD2 TYR B 16 -0.621 -6.710 -8.516 1.00 0.00 C ATOM 551 CE1 TYR B 16 -0.438 -9.425 -7.846 1.00 0.00 C ATOM 552 CE2 TYR B 16 -1.547 -7.623 -9.037 1.00 0.00 C ATOM 553 CZ TYR B 16 -1.455 -8.981 -8.702 1.00 0.00 C ATOM 554 OH TYR B 16 -2.366 -9.881 -9.217 1.00 0.00 O ATOM 0 H TYR B 16 0.875 -4.489 -5.366 1.00 0.00 H new ATOM 0 HA TYR B 16 0.948 -7.226 -5.262 1.00 0.00 H new ATOM 0 HB2 TYR B 16 1.017 -5.155 -7.229 1.00 0.00 H new ATOM 0 HB3 TYR B 16 2.328 -6.240 -7.649 1.00 0.00 H new ATOM 0 HD1 TYR B 16 1.271 -8.851 -6.665 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -0.690 -5.663 -8.774 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -0.367 -10.471 -7.588 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -2.331 -7.281 -9.696 1.00 0.00 H new ATOM 0 HH TYR B 16 -3.004 -9.408 -9.791 1.00 0.00 H new ATOM 564 N LEU B 17 3.994 -6.005 -5.326 1.00 0.00 N ATOM 565 CA LEU B 17 5.416 -6.385 -5.120 1.00 0.00 C ATOM 566 C LEU B 17 5.635 -6.729 -3.646 1.00 0.00 C ATOM 567 O LEU B 17 6.229 -7.736 -3.317 1.00 0.00 O ATOM 568 CB LEU B 17 6.317 -5.211 -5.511 1.00 0.00 C ATOM 569 CG LEU B 17 7.547 -5.737 -6.251 1.00 0.00 C ATOM 570 CD1 LEU B 17 7.405 -5.450 -7.747 1.00 0.00 C ATOM 571 CD2 LEU B 17 8.799 -5.040 -5.714 1.00 0.00 C ATOM 0 H LEU B 17 3.820 -5.002 -5.393 1.00 0.00 H new ATOM 0 HA LEU B 17 5.660 -7.250 -5.737 1.00 0.00 H new ATOM 0 HB2 LEU B 17 5.769 -4.513 -6.144 1.00 0.00 H new ATOM 0 HB3 LEU B 17 6.622 -4.661 -4.621 1.00 0.00 H new ATOM 0 HG LEU B 17 7.633 -6.812 -6.095 1.00 0.00 H new ATOM 0 HD11 LEU B 17 8.282 -5.825 -8.274 1.00 0.00 H new ATOM 0 HD12 LEU B 17 6.512 -5.945 -8.129 1.00 0.00 H new ATOM 0 HD13 LEU B 17 7.319 -4.375 -7.905 1.00 0.00 H new ATOM 0 HD21 LEU B 17 9.677 -5.414 -6.240 1.00 0.00 H new ATOM 0 HD22 LEU B 17 8.712 -3.965 -5.870 1.00 0.00 H new ATOM 0 HD23 LEU B 17 8.900 -5.244 -4.648 1.00 0.00 H new ATOM 583 N VAL B 18 5.154 -5.903 -2.755 1.00 0.00 N ATOM 584 CA VAL B 18 5.331 -6.194 -1.307 1.00 0.00 C ATOM 585 C VAL B 18 4.958 -7.658 -1.050 1.00 0.00 C ATOM 586 O VAL B 18 5.649 -8.376 -0.355 1.00 0.00 O ATOM 587 CB VAL B 18 4.447 -5.233 -0.485 1.00 0.00 C ATOM 588 CG1 VAL B 18 3.121 -5.888 -0.091 1.00 0.00 C ATOM 589 CG2 VAL B 18 5.197 -4.812 0.780 1.00 0.00 C ATOM 0 H VAL B 18 4.648 -5.043 -2.968 1.00 0.00 H new ATOM 0 HA VAL B 18 6.367 -6.042 -1.005 1.00 0.00 H new ATOM 0 HB VAL B 18 4.226 -4.363 -1.104 1.00 0.00 H new ATOM 0 HG11 VAL B 18 2.524 -5.182 0.487 1.00 0.00 H new ATOM 0 HG12 VAL B 18 2.575 -6.174 -0.990 1.00 0.00 H new ATOM 0 HG13 VAL B 18 3.318 -6.775 0.511 1.00 0.00 H new ATOM 0 HG21 VAL B 18 4.575 -4.133 1.363 1.00 0.00 H new ATOM 0 HG22 VAL B 18 5.428 -5.694 1.377 1.00 0.00 H new ATOM 0 HG23 VAL B 18 6.123 -4.308 0.503 1.00 0.00 H new ATOM 599 N CYS B 19 3.879 -8.108 -1.629 1.00 0.00 N ATOM 600 CA CYS B 19 3.465 -9.529 -1.448 1.00 0.00 C ATOM 601 C CYS B 19 4.042 -10.360 -2.597 1.00 0.00 C ATOM 602 O CYS B 19 5.016 -11.068 -2.438 1.00 0.00 O ATOM 603 CB CYS B 19 1.938 -9.627 -1.462 1.00 0.00 C ATOM 604 SG CYS B 19 1.261 -8.694 -0.069 1.00 0.00 S ATOM 0 H CYS B 19 3.264 -7.551 -2.222 1.00 0.00 H new ATOM 0 HA CYS B 19 3.837 -9.904 -0.494 1.00 0.00 H new ATOM 0 HB2 CYS B 19 1.546 -9.235 -2.401 1.00 0.00 H new ATOM 0 HB3 CYS B 19 1.629 -10.670 -1.399 1.00 0.00 H new ATOM 619 N GLU B 21 2.961 -12.954 -3.856 1.00 0.00 N ATOM 620 CA GLU B 21 2.834 -14.413 -3.571 1.00 0.00 C ATOM 621 C GLU B 21 1.737 -14.651 -2.532 1.00 0.00 C ATOM 622 O GLU B 21 1.104 -15.687 -2.514 1.00 0.00 O ATOM 623 CB GLU B 21 4.165 -14.942 -3.032 1.00 0.00 C ATOM 624 CG GLU B 21 3.999 -16.405 -2.615 1.00 0.00 C ATOM 625 CD GLU B 21 5.304 -17.161 -2.874 1.00 0.00 C ATOM 626 OE1 GLU B 21 5.821 -17.053 -3.974 1.00 0.00 O ATOM 627 OE2 GLU B 21 5.765 -17.834 -1.968 1.00 0.00 O ATOM 0 HA GLU B 21 2.574 -14.935 -4.492 1.00 0.00 H new ATOM 0 HB2 GLU B 21 4.939 -14.855 -3.795 1.00 0.00 H new ATOM 0 HB3 GLU B 21 4.488 -14.344 -2.180 1.00 0.00 H new ATOM 0 HG2 GLU B 21 3.735 -16.466 -1.559 1.00 0.00 H new ATOM 0 HG3 GLU B 21 3.184 -16.863 -3.175 1.00 0.00 H new ATOM 634 N ARG B 22 1.510 -13.707 -1.662 1.00 0.00 N ATOM 635 CA ARG B 22 0.459 -13.893 -0.625 1.00 0.00 C ATOM 636 C ARG B 22 -0.922 -13.636 -1.233 1.00 0.00 C ATOM 637 O ARG B 22 -1.784 -14.492 -1.227 1.00 0.00 O ATOM 638 CB ARG B 22 0.699 -12.912 0.523 1.00 0.00 C ATOM 639 CG ARG B 22 1.219 -13.672 1.744 1.00 0.00 C ATOM 640 CD ARG B 22 0.034 -14.166 2.576 1.00 0.00 C ATOM 641 NE ARG B 22 0.501 -15.190 3.550 1.00 0.00 N ATOM 642 CZ ARG B 22 0.675 -14.868 4.802 1.00 0.00 C ATOM 643 NH1 ARG B 22 1.256 -13.741 5.110 1.00 0.00 N ATOM 644 NH2 ARG B 22 0.266 -15.670 5.747 1.00 0.00 N ATOM 0 H ARG B 22 2.006 -12.817 -1.625 1.00 0.00 H new ATOM 0 HA ARG B 22 0.502 -14.915 -0.249 1.00 0.00 H new ATOM 0 HB2 ARG B 22 1.419 -12.152 0.221 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -0.227 -12.393 0.772 1.00 0.00 H new ATOM 0 HG2 ARG B 22 1.832 -14.516 1.427 1.00 0.00 H new ATOM 0 HG3 ARG B 22 1.855 -13.024 2.346 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -0.426 -13.331 3.104 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -0.729 -14.591 1.924 1.00 0.00 H new ATOM 0 HE ARG B 22 0.685 -16.144 3.238 1.00 0.00 H new ATOM 0 HH11 ARG B 22 1.574 -13.113 4.372 1.00 0.00 H new ATOM 0 HH12 ARG B 22 1.392 -13.488 6.089 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -0.190 -16.550 5.507 1.00 0.00 H new ATOM 0 HH22 ARG B 22 0.403 -15.417 6.726 1.00 0.00 H new ATOM 668 N PHE B 24 -2.340 -9.869 -1.541 1.00 0.00 N ATOM 669 CA PHE B 24 -2.856 -8.660 -0.840 1.00 0.00 C ATOM 670 C PHE B 24 -4.259 -8.317 -1.354 1.00 0.00 C ATOM 671 O PHE B 24 -4.824 -9.015 -2.171 1.00 0.00 O ATOM 672 CB PHE B 24 -1.910 -7.481 -1.103 1.00 0.00 C ATOM 673 CG PHE B 24 -2.165 -6.930 -2.488 1.00 0.00 C ATOM 674 CD1 PHE B 24 -1.593 -7.548 -3.606 1.00 0.00 C ATOM 675 CD2 PHE B 24 -2.987 -5.809 -2.650 1.00 0.00 C ATOM 676 CE1 PHE B 24 -1.840 -7.042 -4.888 1.00 0.00 C ATOM 677 CE2 PHE B 24 -3.238 -5.304 -3.933 1.00 0.00 C ATOM 678 CZ PHE B 24 -2.665 -5.920 -5.051 1.00 0.00 C ATOM 0 HA PHE B 24 -2.908 -8.858 0.231 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -2.065 -6.703 -0.356 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -0.873 -7.806 -1.014 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -0.961 -8.415 -3.480 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -3.428 -5.333 -1.786 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -1.395 -7.516 -5.751 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -3.873 -4.440 -4.059 1.00 0.00 H new ATOM 0 HZ PHE B 24 -2.858 -5.531 -6.040 1.00 0.00 H new ATOM 688 N PHE B 25 -4.815 -7.235 -0.883 1.00 0.00 N ATOM 689 CA PHE B 25 -6.170 -6.827 -1.341 1.00 0.00 C ATOM 690 C PHE B 25 -6.326 -5.321 -1.144 1.00 0.00 C ATOM 691 O PHE B 25 -6.500 -4.843 -0.039 1.00 0.00 O ATOM 692 CB PHE B 25 -7.226 -7.564 -0.520 1.00 0.00 C ATOM 693 CG PHE B 25 -6.972 -7.334 0.950 1.00 0.00 C ATOM 694 CD1 PHE B 25 -5.814 -7.848 1.549 1.00 0.00 C ATOM 695 CD2 PHE B 25 -7.892 -6.605 1.715 1.00 0.00 C ATOM 696 CE1 PHE B 25 -5.577 -7.632 2.912 1.00 0.00 C ATOM 697 CE2 PHE B 25 -7.655 -6.389 3.079 1.00 0.00 C ATOM 698 CZ PHE B 25 -6.496 -6.904 3.678 1.00 0.00 C ATOM 0 H PHE B 25 -4.386 -6.614 -0.197 1.00 0.00 H new ATOM 0 HA PHE B 25 -6.297 -7.075 -2.395 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -8.222 -7.211 -0.787 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -7.196 -8.631 -0.743 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -5.105 -8.410 0.960 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -8.784 -6.209 1.253 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -4.684 -8.027 3.373 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -8.364 -5.827 3.668 1.00 0.00 H new ATOM 0 HZ PHE B 25 -6.312 -6.739 4.729 1.00 0.00 H new ATOM 708 N TYR B 26 -6.256 -4.563 -2.203 1.00 0.00 N ATOM 709 CA TYR B 26 -6.388 -3.087 -2.066 1.00 0.00 C ATOM 710 C TYR B 26 -7.851 -2.710 -1.846 1.00 0.00 C ATOM 711 O TYR B 26 -8.737 -3.179 -2.531 1.00 0.00 O ATOM 712 CB TYR B 26 -5.883 -2.398 -3.328 1.00 0.00 C ATOM 713 CG TYR B 26 -5.517 -0.974 -2.988 1.00 0.00 C ATOM 714 CD1 TYR B 26 -4.579 -0.716 -1.979 1.00 0.00 C ATOM 715 CD2 TYR B 26 -6.123 0.090 -3.669 1.00 0.00 C ATOM 716 CE1 TYR B 26 -4.249 0.606 -1.650 1.00 0.00 C ATOM 717 CE2 TYR B 26 -5.790 1.411 -3.342 1.00 0.00 C ATOM 718 CZ TYR B 26 -4.854 1.669 -2.333 1.00 0.00 C ATOM 719 OH TYR B 26 -4.529 2.971 -2.008 1.00 0.00 O ATOM 0 H TYR B 26 -6.113 -4.901 -3.155 1.00 0.00 H new ATOM 0 HA TYR B 26 -5.795 -2.764 -1.210 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -5.017 -2.926 -3.726 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -6.651 -2.417 -4.102 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -4.110 -1.536 -1.455 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -6.847 -0.108 -4.446 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -3.529 0.805 -0.870 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -6.256 2.231 -3.869 1.00 0.00 H new ATOM 0 HH TYR B 26 -3.867 2.972 -1.285 1.00 0.00 H new