USER MOD reduce.3.24.130724 H: found=0, std=0, add=361, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 360 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 9 SER OG : rot 180:sc= -0.478 USER MOD Set 1.2: B 5 HIS : no HD1:sc= -20.3! C(o=-21!,f=-31!) USER MOD Set 2.1: A 1 GLY N :NH3+ -172:sc= 0.117 (180deg=-0.0345) USER MOD Set 2.2: A 5 GLN : amide:sc= -0.673 K(o=-0.56,f=-1.8) USER MOD Set 2.3: B 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 95:sc= -0.396! USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.056 K(o=-0.056,f=-1.8!) USER MOD Single : A 18 ASN : amide:sc= -1.13 K(o=-1.1,f=-3.1!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -7.62! C(o=-7.6!,f=-13!) USER MOD Single : B 1 GLU N :NH3+ 132:sc= -0.212 (180deg=-1.51!) USER MOD Single : B 3 ASN : amide:sc= -1.74! K(o=-1.7!,f=-0.63) USER MOD Single : B 4 GLN : amide:sc= -0.65 K(o=-0.65,f=-1.9!) USER MOD Single : B 9 SER OG : rot 23:sc= 1.06 USER MOD Single : B 26 TYR OH : rot -70:sc= -6.83! USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.319 4.903 10.982 1.00 0.00 N ATOM 2 CA GLY A 1 -0.232 5.524 9.744 1.00 0.00 C ATOM 3 C GLY A 1 -0.227 4.499 8.608 1.00 0.00 C ATOM 4 O GLY A 1 0.321 3.421 8.734 1.00 0.00 O ATOM 0 H1 GLY A 1 0.190 5.553 11.783 1.00 0.00 H new ATOM 0 H2 GLY A 1 -0.181 4.012 11.175 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.333 4.710 10.852 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -1.247 5.878 9.924 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.364 6.393 9.465 1.00 0.00 H new ATOM 10 N ILE A 2 -0.831 4.826 7.499 1.00 0.00 N ATOM 11 CA ILE A 2 -0.862 3.872 6.354 1.00 0.00 C ATOM 12 C ILE A 2 -0.221 4.529 5.128 1.00 0.00 C ATOM 13 O ILE A 2 0.003 3.892 4.118 1.00 0.00 O ATOM 14 CB ILE A 2 -2.318 3.488 6.057 1.00 0.00 C ATOM 15 CG1 ILE A 2 -2.446 2.927 4.630 1.00 0.00 C ATOM 16 CG2 ILE A 2 -3.218 4.713 6.213 1.00 0.00 C ATOM 17 CD1 ILE A 2 -2.503 4.067 3.608 1.00 0.00 C ATOM 0 H ILE A 2 -1.305 5.714 7.336 1.00 0.00 H new ATOM 0 HA ILE A 2 -0.301 2.971 6.603 1.00 0.00 H new ATOM 0 HB ILE A 2 -2.628 2.719 6.764 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -1.599 2.277 4.411 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -3.345 2.316 4.552 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -4.251 4.435 6.001 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -3.146 5.090 7.233 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -2.901 5.489 5.516 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -2.593 3.652 2.604 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -3.365 4.701 3.818 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -1.591 4.661 3.674 1.00 0.00 H new ATOM 29 N GLY A 3 0.080 5.798 5.209 1.00 0.00 N ATOM 30 CA GLY A 3 0.710 6.490 4.050 1.00 0.00 C ATOM 31 C GLY A 3 2.002 5.764 3.667 1.00 0.00 C ATOM 32 O GLY A 3 2.198 4.613 4.000 1.00 0.00 O ATOM 0 H GLY A 3 -0.084 6.384 6.028 1.00 0.00 H new ATOM 0 HA2 GLY A 3 0.023 6.505 3.204 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.925 7.528 4.304 1.00 0.00 H new ATOM 36 N GLU A 4 2.889 6.422 2.974 1.00 0.00 N ATOM 37 CA GLU A 4 4.160 5.753 2.581 1.00 0.00 C ATOM 38 C GLU A 4 5.158 5.821 3.739 1.00 0.00 C ATOM 39 O GLU A 4 6.291 5.400 3.616 1.00 0.00 O ATOM 40 CB GLU A 4 4.754 6.450 1.356 1.00 0.00 C ATOM 41 CG GLU A 4 3.781 6.337 0.181 1.00 0.00 C ATOM 42 CD GLU A 4 3.592 7.714 -0.459 1.00 0.00 C ATOM 43 OE1 GLU A 4 3.089 8.595 0.218 1.00 0.00 O ATOM 44 OE2 GLU A 4 3.952 7.863 -1.615 1.00 0.00 O ATOM 0 H GLU A 4 2.790 7.389 2.664 1.00 0.00 H new ATOM 0 HA GLU A 4 3.955 4.710 2.340 1.00 0.00 H new ATOM 0 HB2 GLU A 4 4.949 7.499 1.580 1.00 0.00 H new ATOM 0 HB3 GLU A 4 5.710 5.997 1.095 1.00 0.00 H new ATOM 0 HG2 GLU A 4 4.164 5.631 -0.556 1.00 0.00 H new ATOM 0 HG3 GLU A 4 2.822 5.949 0.525 1.00 0.00 H new ATOM 51 N GLN A 5 4.749 6.343 4.865 1.00 0.00 N ATOM 52 CA GLN A 5 5.681 6.428 6.025 1.00 0.00 C ATOM 53 C GLN A 5 6.432 5.102 6.161 1.00 0.00 C ATOM 54 O GLN A 5 7.611 5.069 6.448 1.00 0.00 O ATOM 55 CB GLN A 5 4.884 6.698 7.302 1.00 0.00 C ATOM 56 CG GLN A 5 3.563 5.930 7.251 1.00 0.00 C ATOM 57 CD GLN A 5 3.416 5.081 8.515 1.00 0.00 C ATOM 58 OE1 GLN A 5 2.773 5.486 9.462 1.00 0.00 O ATOM 59 NE2 GLN A 5 3.992 3.911 8.572 1.00 0.00 N ATOM 0 H GLN A 5 3.813 6.713 5.031 1.00 0.00 H new ATOM 0 HA GLN A 5 6.392 7.239 5.867 1.00 0.00 H new ATOM 0 HB2 GLN A 5 5.461 6.392 8.175 1.00 0.00 H new ATOM 0 HB3 GLN A 5 4.692 7.766 7.405 1.00 0.00 H new ATOM 0 HG2 GLN A 5 2.728 6.626 7.169 1.00 0.00 H new ATOM 0 HG3 GLN A 5 3.535 5.293 6.367 1.00 0.00 H new ATOM 0 HE21 GLN A 5 4.532 3.569 7.777 1.00 0.00 H new ATOM 0 HE22 GLN A 5 3.902 3.338 9.411 1.00 0.00 H new ATOM 68 N CYS A 6 5.754 4.009 5.946 1.00 0.00 N ATOM 69 CA CYS A 6 6.417 2.682 6.048 1.00 0.00 C ATOM 70 C CYS A 6 7.574 2.622 5.043 1.00 0.00 C ATOM 71 O CYS A 6 7.390 2.298 3.888 1.00 0.00 O ATOM 72 CB CYS A 6 5.383 1.590 5.754 1.00 0.00 C ATOM 73 SG CYS A 6 5.000 0.716 7.297 1.00 0.00 S ATOM 0 H CYS A 6 4.764 3.979 5.703 1.00 0.00 H new ATOM 0 HA CYS A 6 6.818 2.528 7.050 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.478 2.030 5.335 1.00 0.00 H new ATOM 0 HB3 CYS A 6 5.771 0.893 5.012 1.00 0.00 H new ATOM 78 N CYS A 7 8.768 2.953 5.476 1.00 0.00 N ATOM 79 CA CYS A 7 9.938 2.934 4.545 1.00 0.00 C ATOM 80 C CYS A 7 11.119 2.200 5.192 1.00 0.00 C ATOM 81 O CYS A 7 11.190 2.066 6.398 1.00 0.00 O ATOM 82 CB CYS A 7 10.362 4.370 4.232 1.00 0.00 C ATOM 83 SG CYS A 7 9.107 5.164 3.198 1.00 0.00 S ATOM 0 H CYS A 7 8.981 3.235 6.433 1.00 0.00 H new ATOM 0 HA CYS A 7 9.649 2.418 3.629 1.00 0.00 H new ATOM 0 HB2 CYS A 7 10.493 4.931 5.157 1.00 0.00 H new ATOM 0 HB3 CYS A 7 11.324 4.372 3.719 1.00 0.00 H new ATOM 88 N THR A 8 12.047 1.733 4.390 1.00 0.00 N ATOM 89 CA THR A 8 13.246 1.009 4.926 1.00 0.00 C ATOM 90 C THR A 8 12.932 -0.484 5.108 1.00 0.00 C ATOM 91 O THR A 8 13.320 -1.308 4.304 1.00 0.00 O ATOM 92 CB THR A 8 13.680 1.621 6.263 1.00 0.00 C ATOM 93 OG1 THR A 8 13.321 2.996 6.290 1.00 0.00 O ATOM 94 CG2 THR A 8 15.194 1.487 6.420 1.00 0.00 C ATOM 0 H THR A 8 12.025 1.824 3.374 1.00 0.00 H new ATOM 0 HA THR A 8 14.061 1.111 4.210 1.00 0.00 H new ATOM 0 HB THR A 8 13.184 1.098 7.080 1.00 0.00 H new ATOM 0 HG1 THR A 8 12.457 3.100 6.741 1.00 0.00 H new ATOM 0 HG21 THR A 8 15.501 1.922 7.371 1.00 0.00 H new ATOM 0 HG22 THR A 8 15.470 0.433 6.398 1.00 0.00 H new ATOM 0 HG23 THR A 8 15.692 2.010 5.604 1.00 0.00 H new ATOM 102 N SER A 9 12.233 -0.844 6.151 1.00 0.00 N ATOM 103 CA SER A 9 11.898 -2.279 6.373 1.00 0.00 C ATOM 104 C SER A 9 10.761 -2.684 5.426 1.00 0.00 C ATOM 105 O SER A 9 10.912 -2.645 4.222 1.00 0.00 O ATOM 106 CB SER A 9 11.475 -2.479 7.830 1.00 0.00 C ATOM 107 OG SER A 9 10.501 -1.503 8.175 1.00 0.00 O ATOM 0 H SER A 9 11.879 -0.203 6.861 1.00 0.00 H new ATOM 0 HA SER A 9 12.768 -2.903 6.169 1.00 0.00 H new ATOM 0 HB2 SER A 9 11.068 -3.481 7.968 1.00 0.00 H new ATOM 0 HB3 SER A 9 12.341 -2.394 8.487 1.00 0.00 H new ATOM 0 HG SER A 9 10.227 -1.630 9.107 1.00 0.00 H new ATOM 113 N ILE A 10 9.623 -3.072 5.944 1.00 0.00 N ATOM 114 CA ILE A 10 8.506 -3.468 5.042 1.00 0.00 C ATOM 115 C ILE A 10 7.172 -3.440 5.803 1.00 0.00 C ATOM 116 O ILE A 10 7.044 -3.993 6.877 1.00 0.00 O ATOM 117 CB ILE A 10 8.781 -4.873 4.480 1.00 0.00 C ATOM 118 CG1 ILE A 10 8.126 -5.001 3.101 1.00 0.00 C ATOM 119 CG2 ILE A 10 8.220 -5.949 5.416 1.00 0.00 C ATOM 120 CD1 ILE A 10 8.401 -6.391 2.529 1.00 0.00 C ATOM 0 H ILE A 10 9.423 -3.131 6.942 1.00 0.00 H new ATOM 0 HA ILE A 10 8.438 -2.761 4.215 1.00 0.00 H new ATOM 0 HB ILE A 10 9.858 -5.015 4.396 1.00 0.00 H new ATOM 0 HG12 ILE A 10 7.052 -4.836 3.181 1.00 0.00 H new ATOM 0 HG13 ILE A 10 8.517 -4.237 2.429 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.425 -6.936 5.000 1.00 0.00 H new ATOM 0 HG22 ILE A 10 8.692 -5.862 6.395 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.143 -5.816 5.520 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.934 -6.480 1.548 1.00 0.00 H new ATOM 0 HD12 ILE A 10 9.477 -6.539 2.434 1.00 0.00 H new ATOM 0 HD13 ILE A 10 7.989 -7.147 3.197 1.00 0.00 H new ATOM 132 N CYS A 11 6.180 -2.800 5.245 1.00 0.00 N ATOM 133 CA CYS A 11 4.849 -2.729 5.912 1.00 0.00 C ATOM 134 C CYS A 11 4.036 -3.971 5.548 1.00 0.00 C ATOM 135 O CYS A 11 3.677 -4.172 4.404 1.00 0.00 O ATOM 136 CB CYS A 11 4.106 -1.485 5.419 1.00 0.00 C ATOM 137 SG CYS A 11 3.486 -0.536 6.830 1.00 0.00 S ATOM 0 H CYS A 11 6.236 -2.319 4.347 1.00 0.00 H new ATOM 0 HA CYS A 11 4.982 -2.678 6.993 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.773 -0.866 4.819 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.277 -1.778 4.774 1.00 0.00 H new ATOM 142 N SER A 12 3.736 -4.806 6.503 1.00 0.00 N ATOM 143 CA SER A 12 2.941 -6.026 6.194 1.00 0.00 C ATOM 144 C SER A 12 1.744 -5.635 5.327 1.00 0.00 C ATOM 145 O SER A 12 1.116 -4.619 5.546 1.00 0.00 O ATOM 146 CB SER A 12 2.445 -6.657 7.495 1.00 0.00 C ATOM 147 OG SER A 12 2.454 -8.072 7.364 1.00 0.00 O ATOM 0 H SER A 12 4.006 -4.697 7.481 1.00 0.00 H new ATOM 0 HA SER A 12 3.563 -6.745 5.661 1.00 0.00 H new ATOM 0 HB2 SER A 12 3.082 -6.353 8.326 1.00 0.00 H new ATOM 0 HB3 SER A 12 1.438 -6.308 7.721 1.00 0.00 H new ATOM 0 HG SER A 12 2.138 -8.480 8.197 1.00 0.00 H new ATOM 153 N LEU A 13 1.420 -6.426 4.344 1.00 0.00 N ATOM 154 CA LEU A 13 0.260 -6.086 3.474 1.00 0.00 C ATOM 155 C LEU A 13 -1.032 -6.249 4.273 1.00 0.00 C ATOM 156 O LEU A 13 -1.901 -5.399 4.252 1.00 0.00 O ATOM 157 CB LEU A 13 0.233 -7.022 2.262 1.00 0.00 C ATOM 158 CG LEU A 13 1.262 -6.556 1.230 1.00 0.00 C ATOM 159 CD1 LEU A 13 0.765 -5.278 0.553 1.00 0.00 C ATOM 160 CD2 LEU A 13 2.594 -6.277 1.928 1.00 0.00 C ATOM 0 H LEU A 13 1.906 -7.290 4.105 1.00 0.00 H new ATOM 0 HA LEU A 13 0.352 -5.056 3.130 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.452 -8.043 2.574 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -0.763 -7.031 1.819 1.00 0.00 H new ATOM 0 HG LEU A 13 1.400 -7.334 0.479 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.499 -4.947 -0.182 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.184 -5.476 0.055 1.00 0.00 H new ATOM 0 HD13 LEU A 13 0.626 -4.499 1.303 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.327 -5.945 1.193 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.455 -5.499 2.679 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.950 -7.188 2.410 1.00 0.00 H new ATOM 172 N TYR A 14 -1.165 -7.336 4.981 1.00 0.00 N ATOM 173 CA TYR A 14 -2.396 -7.561 5.786 1.00 0.00 C ATOM 174 C TYR A 14 -2.685 -6.324 6.639 1.00 0.00 C ATOM 175 O TYR A 14 -3.806 -6.084 7.042 1.00 0.00 O ATOM 176 CB TYR A 14 -2.190 -8.771 6.696 1.00 0.00 C ATOM 177 CG TYR A 14 -2.195 -10.029 5.862 1.00 0.00 C ATOM 178 CD1 TYR A 14 -3.409 -10.574 5.426 1.00 0.00 C ATOM 179 CD2 TYR A 14 -0.987 -10.649 5.521 1.00 0.00 C ATOM 180 CE1 TYR A 14 -3.414 -11.739 4.653 1.00 0.00 C ATOM 181 CE2 TYR A 14 -0.993 -11.813 4.747 1.00 0.00 C ATOM 182 CZ TYR A 14 -2.206 -12.359 4.312 1.00 0.00 C ATOM 183 OH TYR A 14 -2.211 -13.508 3.548 1.00 0.00 O ATOM 0 H TYR A 14 -0.470 -8.081 5.036 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.239 -7.744 5.119 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -1.246 -8.680 7.232 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -2.980 -8.815 7.446 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -4.341 -10.095 5.687 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -0.051 -10.228 5.856 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -4.350 -12.161 4.319 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -0.061 -12.291 4.485 1.00 0.00 H new ATOM 0 HH TYR A 14 -1.289 -13.808 3.402 1.00 0.00 H new ATOM 193 N GLN A 15 -1.683 -5.537 6.919 1.00 0.00 N ATOM 194 CA GLN A 15 -1.894 -4.322 7.742 1.00 0.00 C ATOM 195 C GLN A 15 -2.756 -3.321 6.969 1.00 0.00 C ATOM 196 O GLN A 15 -3.683 -2.744 7.503 1.00 0.00 O ATOM 197 CB GLN A 15 -0.535 -3.704 8.048 1.00 0.00 C ATOM 198 CG GLN A 15 -0.086 -4.136 9.442 1.00 0.00 C ATOM 199 CD GLN A 15 1.381 -3.756 9.648 1.00 0.00 C ATOM 200 OE1 GLN A 15 2.062 -3.384 8.712 1.00 0.00 O ATOM 201 NE2 GLN A 15 1.900 -3.836 10.841 1.00 0.00 N ATOM 0 H GLN A 15 -0.723 -5.688 6.609 1.00 0.00 H new ATOM 0 HA GLN A 15 -2.403 -4.581 8.670 1.00 0.00 H new ATOM 0 HB2 GLN A 15 0.196 -4.019 7.304 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.597 -2.617 7.994 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -0.706 -3.657 10.200 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -0.214 -5.212 9.559 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.328 -4.148 11.626 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.878 -3.586 10.990 1.00 0.00 H new ATOM 210 N LEU A 16 -2.457 -3.108 5.717 1.00 0.00 N ATOM 211 CA LEU A 16 -3.257 -2.141 4.913 1.00 0.00 C ATOM 212 C LEU A 16 -4.554 -2.808 4.445 1.00 0.00 C ATOM 213 O LEU A 16 -5.379 -2.190 3.801 1.00 0.00 O ATOM 214 CB LEU A 16 -2.448 -1.694 3.688 1.00 0.00 C ATOM 215 CG LEU A 16 -1.292 -0.749 4.083 1.00 0.00 C ATOM 216 CD1 LEU A 16 -1.461 -0.208 5.509 1.00 0.00 C ATOM 217 CD2 LEU A 16 0.034 -1.507 3.989 1.00 0.00 C ATOM 0 H LEU A 16 -1.693 -3.562 5.216 1.00 0.00 H new ATOM 0 HA LEU A 16 -3.494 -1.274 5.530 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.045 -2.569 3.178 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.106 -1.189 2.981 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.301 0.098 3.396 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.628 0.453 5.749 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.396 0.348 5.579 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.479 -1.039 6.214 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.853 -0.844 4.267 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.013 -2.361 4.666 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.181 -1.857 2.967 1.00 0.00 H new ATOM 229 N GLU A 17 -4.742 -4.062 4.755 1.00 0.00 N ATOM 230 CA GLU A 17 -5.986 -4.756 4.317 1.00 0.00 C ATOM 231 C GLU A 17 -7.201 -4.114 4.988 1.00 0.00 C ATOM 232 O GLU A 17 -8.303 -4.164 4.478 1.00 0.00 O ATOM 233 CB GLU A 17 -5.910 -6.229 4.700 1.00 0.00 C ATOM 234 CG GLU A 17 -5.369 -7.029 3.515 1.00 0.00 C ATOM 235 CD GLU A 17 -6.486 -7.897 2.932 1.00 0.00 C ATOM 236 OE1 GLU A 17 -7.339 -7.352 2.251 1.00 0.00 O ATOM 237 OE2 GLU A 17 -6.470 -9.092 3.178 1.00 0.00 O ATOM 0 H GLU A 17 -4.090 -4.634 5.291 1.00 0.00 H new ATOM 0 HA GLU A 17 -6.085 -4.667 3.235 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -5.263 -6.359 5.567 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -6.897 -6.595 4.981 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -4.984 -6.353 2.752 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.537 -7.656 3.835 1.00 0.00 H new ATOM 244 N ASN A 18 -7.009 -3.513 6.128 1.00 0.00 N ATOM 245 CA ASN A 18 -8.150 -2.868 6.839 1.00 0.00 C ATOM 246 C ASN A 18 -8.686 -1.702 6.005 1.00 0.00 C ATOM 247 O ASN A 18 -9.794 -1.244 6.199 1.00 0.00 O ATOM 248 CB ASN A 18 -7.665 -2.336 8.185 1.00 0.00 C ATOM 249 CG ASN A 18 -8.826 -1.661 8.917 1.00 0.00 C ATOM 250 OD1 ASN A 18 -9.259 -0.592 8.538 1.00 0.00 O ATOM 251 ND2 ASN A 18 -9.351 -2.245 9.959 1.00 0.00 N ATOM 0 H ASN A 18 -6.108 -3.440 6.601 1.00 0.00 H new ATOM 0 HA ASN A 18 -8.942 -3.601 6.990 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -7.267 -3.152 8.788 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -6.853 -1.624 8.035 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -10.125 -1.803 10.455 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -8.987 -3.143 10.277 1.00 0.00 H new ATOM 258 N TYR A 19 -7.904 -1.215 5.082 1.00 0.00 N ATOM 259 CA TYR A 19 -8.365 -0.073 4.242 1.00 0.00 C ATOM 260 C TYR A 19 -8.908 -0.593 2.922 1.00 0.00 C ATOM 261 O TYR A 19 -8.866 0.079 1.913 1.00 0.00 O ATOM 262 CB TYR A 19 -7.200 0.882 3.969 1.00 0.00 C ATOM 263 CG TYR A 19 -6.591 1.324 5.275 1.00 0.00 C ATOM 264 CD1 TYR A 19 -7.083 2.459 5.931 1.00 0.00 C ATOM 265 CD2 TYR A 19 -5.531 0.599 5.832 1.00 0.00 C ATOM 266 CE1 TYR A 19 -6.516 2.867 7.142 1.00 0.00 C ATOM 267 CE2 TYR A 19 -4.964 1.006 7.042 1.00 0.00 C ATOM 268 CZ TYR A 19 -5.456 2.141 7.699 1.00 0.00 C ATOM 269 OH TYR A 19 -4.895 2.544 8.894 1.00 0.00 O ATOM 0 H TYR A 19 -6.966 -1.558 4.873 1.00 0.00 H new ATOM 0 HA TYR A 19 -9.151 0.461 4.776 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -6.448 0.388 3.354 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -7.551 1.748 3.408 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -7.900 3.019 5.502 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -5.151 -0.276 5.326 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -6.896 3.742 7.648 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -4.146 0.446 7.471 1.00 0.00 H new ATOM 0 HH TYR A 19 -4.172 1.930 9.140 1.00 0.00 H new ATOM 279 N CYS A 20 -9.429 -1.780 2.926 1.00 0.00 N ATOM 280 CA CYS A 20 -9.997 -2.338 1.673 1.00 0.00 C ATOM 281 C CYS A 20 -11.033 -1.365 1.122 1.00 0.00 C ATOM 282 O CYS A 20 -11.124 -0.225 1.529 1.00 0.00 O ATOM 283 CB CYS A 20 -10.687 -3.656 1.976 1.00 0.00 C ATOM 284 SG CYS A 20 -9.910 -4.999 1.039 1.00 0.00 S ATOM 0 H CYS A 20 -9.487 -2.390 3.741 1.00 0.00 H new ATOM 0 HA CYS A 20 -9.198 -2.493 0.948 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -10.630 -3.868 3.044 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -11.744 -3.589 1.720 1.00 0.00 H new ATOM 289 N ASN A 21 -11.818 -1.819 0.198 1.00 0.00 N ATOM 290 CA ASN A 21 -12.866 -0.947 -0.400 1.00 0.00 C ATOM 291 C ASN A 21 -14.005 -0.754 0.602 1.00 0.00 C ATOM 292 O ASN A 21 -14.277 -1.682 1.347 1.00 0.00 O ATOM 293 CB ASN A 21 -13.411 -1.602 -1.670 1.00 0.00 C ATOM 294 CG ASN A 21 -13.328 -0.612 -2.829 1.00 0.00 C ATOM 295 OD1 ASN A 21 -12.367 0.121 -2.956 1.00 0.00 O ATOM 296 ND2 ASN A 21 -14.307 -0.560 -3.685 1.00 0.00 N ATOM 0 H ASN A 21 -11.782 -2.767 -0.176 1.00 0.00 H new ATOM 0 HA ASN A 21 -12.432 0.022 -0.647 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -12.839 -2.500 -1.903 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -14.444 -1.913 -1.517 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -14.269 0.097 -4.464 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -15.113 -1.176 -3.576 1.00 0.00 H new TER 303 ASN A 21 ATOM 304 N GLU B 1 14.861 -11.984 2.377 1.00 0.00 N ATOM 305 CA GLU B 1 13.619 -11.782 1.578 1.00 0.00 C ATOM 306 C GLU B 1 13.631 -10.382 0.962 1.00 0.00 C ATOM 307 O GLU B 1 14.609 -9.665 1.044 1.00 0.00 O ATOM 308 CB GLU B 1 12.398 -11.928 2.488 1.00 0.00 C ATOM 309 CG GLU B 1 12.466 -10.886 3.607 1.00 0.00 C ATOM 310 CD GLU B 1 11.717 -11.406 4.837 1.00 0.00 C ATOM 311 OE1 GLU B 1 11.117 -12.464 4.736 1.00 0.00 O ATOM 312 OE2 GLU B 1 11.755 -10.738 5.856 1.00 0.00 O ATOM 0 H1 GLU B 1 14.615 -12.374 3.309 1.00 0.00 H new ATOM 0 H2 GLU B 1 15.490 -12.647 1.880 1.00 0.00 H new ATOM 0 H3 GLU B 1 15.346 -11.073 2.500 1.00 0.00 H new ATOM 0 HA GLU B 1 13.572 -12.528 0.784 1.00 0.00 H new ATOM 0 HB2 GLU B 1 11.483 -11.797 1.910 1.00 0.00 H new ATOM 0 HB3 GLU B 1 12.366 -12.931 2.913 1.00 0.00 H new ATOM 0 HG2 GLU B 1 13.505 -10.678 3.862 1.00 0.00 H new ATOM 0 HG3 GLU B 1 12.027 -9.947 3.271 1.00 0.00 H new ATOM 321 N VAL B 2 12.550 -9.985 0.346 1.00 0.00 N ATOM 322 CA VAL B 2 12.499 -8.632 -0.274 1.00 0.00 C ATOM 323 C VAL B 2 12.080 -7.604 0.780 1.00 0.00 C ATOM 324 O VAL B 2 11.073 -7.756 1.441 1.00 0.00 O ATOM 325 CB VAL B 2 11.478 -8.634 -1.416 1.00 0.00 C ATOM 326 CG1 VAL B 2 12.034 -9.423 -2.603 1.00 0.00 C ATOM 327 CG2 VAL B 2 10.181 -9.288 -0.936 1.00 0.00 C ATOM 0 H VAL B 2 11.700 -10.540 0.246 1.00 0.00 H new ATOM 0 HA VAL B 2 13.483 -8.373 -0.664 1.00 0.00 H new ATOM 0 HB VAL B 2 11.280 -7.608 -1.725 1.00 0.00 H new ATOM 0 HG11 VAL B 2 11.305 -9.423 -3.414 1.00 0.00 H new ATOM 0 HG12 VAL B 2 12.959 -8.960 -2.946 1.00 0.00 H new ATOM 0 HG13 VAL B 2 12.234 -10.449 -2.296 1.00 0.00 H new ATOM 0 HG21 VAL B 2 9.453 -9.290 -1.747 1.00 0.00 H new ATOM 0 HG22 VAL B 2 10.383 -10.313 -0.627 1.00 0.00 H new ATOM 0 HG23 VAL B 2 9.781 -8.727 -0.091 1.00 0.00 H new ATOM 337 N ASN B 3 12.844 -6.558 0.943 1.00 0.00 N ATOM 338 CA ASN B 3 12.484 -5.525 1.956 1.00 0.00 C ATOM 339 C ASN B 3 12.633 -4.131 1.342 1.00 0.00 C ATOM 340 O ASN B 3 13.594 -3.431 1.591 1.00 0.00 O ATOM 341 CB ASN B 3 13.410 -5.649 3.166 1.00 0.00 C ATOM 342 CG ASN B 3 14.818 -6.023 2.699 1.00 0.00 C ATOM 343 OD1 ASN B 3 15.726 -5.218 2.762 1.00 0.00 O ATOM 344 ND2 ASN B 3 15.039 -7.220 2.226 1.00 0.00 N ATOM 0 H ASN B 3 13.700 -6.374 0.420 1.00 0.00 H new ATOM 0 HA ASN B 3 11.452 -5.675 2.272 1.00 0.00 H new ATOM 0 HB2 ASN B 3 13.436 -4.707 3.715 1.00 0.00 H new ATOM 0 HB3 ASN B 3 13.030 -6.407 3.851 1.00 0.00 H new ATOM 0 HD21 ASN B 3 15.974 -7.479 1.910 1.00 0.00 H new ATOM 0 HD22 ASN B 3 14.277 -7.896 2.173 1.00 0.00 H new ATOM 351 N GLN B 4 11.685 -3.724 0.548 1.00 0.00 N ATOM 352 CA GLN B 4 11.763 -2.375 -0.081 1.00 0.00 C ATOM 353 C GLN B 4 10.814 -1.421 0.648 1.00 0.00 C ATOM 354 O GLN B 4 10.828 -0.227 0.431 1.00 0.00 O ATOM 355 CB GLN B 4 11.346 -2.476 -1.548 1.00 0.00 C ATOM 356 CG GLN B 4 12.578 -2.331 -2.444 1.00 0.00 C ATOM 357 CD GLN B 4 13.655 -3.321 -1.996 1.00 0.00 C ATOM 358 OE1 GLN B 4 14.467 -3.010 -1.147 1.00 0.00 O ATOM 359 NE2 GLN B 4 13.698 -4.508 -2.536 1.00 0.00 N ATOM 0 H GLN B 4 10.857 -4.268 0.306 1.00 0.00 H new ATOM 0 HA GLN B 4 12.784 -1.999 -0.015 1.00 0.00 H new ATOM 0 HB2 GLN B 4 10.860 -3.434 -1.733 1.00 0.00 H new ATOM 0 HB3 GLN B 4 10.619 -1.699 -1.784 1.00 0.00 H new ATOM 0 HG2 GLN B 4 12.308 -2.517 -3.484 1.00 0.00 H new ATOM 0 HG3 GLN B 4 12.961 -1.312 -2.391 1.00 0.00 H new ATOM 0 HE21 GLN B 4 13.016 -4.769 -3.249 1.00 0.00 H new ATOM 0 HE22 GLN B 4 14.413 -5.175 -2.246 1.00 0.00 H new ATOM 368 N HIS B 5 9.982 -1.947 1.504 1.00 0.00 N ATOM 369 CA HIS B 5 9.020 -1.089 2.245 1.00 0.00 C ATOM 370 C HIS B 5 8.281 -0.170 1.267 1.00 0.00 C ATOM 371 O HIS B 5 8.527 -0.183 0.077 1.00 0.00 O ATOM 372 CB HIS B 5 9.751 -0.253 3.293 1.00 0.00 C ATOM 373 CG HIS B 5 8.921 -0.250 4.547 1.00 0.00 C ATOM 374 ND1 HIS B 5 9.453 -0.010 5.799 1.00 0.00 N ATOM 375 CD2 HIS B 5 7.588 -0.482 4.750 1.00 0.00 C ATOM 376 CE1 HIS B 5 8.455 -0.105 6.693 1.00 0.00 C ATOM 377 NE2 HIS B 5 7.296 -0.392 6.105 1.00 0.00 N ATOM 0 H HIS B 5 9.928 -2.942 1.722 1.00 0.00 H new ATOM 0 HA HIS B 5 8.297 -1.729 2.751 1.00 0.00 H new ATOM 0 HB2 HIS B 5 10.739 -0.669 3.491 1.00 0.00 H new ATOM 0 HB3 HIS B 5 9.900 0.765 2.932 1.00 0.00 H new ATOM 0 HD2 HIS B 5 6.871 -0.702 3.973 1.00 0.00 H new ATOM 0 HE1 HIS B 5 8.578 0.034 7.757 1.00 0.00 H new ATOM 0 HE2 HIS B 5 6.388 -0.519 6.553 1.00 0.00 H new ATOM 385 N LEU B 6 7.364 0.616 1.763 1.00 0.00 N ATOM 386 CA LEU B 6 6.591 1.529 0.875 1.00 0.00 C ATOM 387 C LEU B 6 7.158 2.949 0.964 1.00 0.00 C ATOM 388 O LEU B 6 7.046 3.610 1.976 1.00 0.00 O ATOM 389 CB LEU B 6 5.125 1.533 1.320 1.00 0.00 C ATOM 390 CG LEU B 6 4.555 0.112 1.243 1.00 0.00 C ATOM 391 CD1 LEU B 6 5.000 -0.560 -0.058 1.00 0.00 C ATOM 392 CD2 LEU B 6 5.062 -0.701 2.435 1.00 0.00 C ATOM 0 H LEU B 6 7.116 0.665 2.751 1.00 0.00 H new ATOM 0 HA LEU B 6 6.665 1.183 -0.156 1.00 0.00 H new ATOM 0 HB2 LEU B 6 5.046 1.912 2.339 1.00 0.00 H new ATOM 0 HB3 LEU B 6 4.545 2.202 0.685 1.00 0.00 H new ATOM 0 HG LEU B 6 3.466 0.160 1.265 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.591 -1.569 -0.105 1.00 0.00 H new ATOM 0 HD12 LEU B 6 4.638 0.018 -0.908 1.00 0.00 H new ATOM 0 HD13 LEU B 6 6.088 -0.608 -0.089 1.00 0.00 H new ATOM 0 HD21 LEU B 6 4.659 -1.712 2.384 1.00 0.00 H new ATOM 0 HD22 LEU B 6 6.151 -0.743 2.410 1.00 0.00 H new ATOM 0 HD23 LEU B 6 4.738 -0.228 3.362 1.00 0.00 H new ATOM 404 N CYS B 7 7.764 3.421 -0.092 1.00 0.00 N ATOM 405 CA CYS B 7 8.337 4.795 -0.074 1.00 0.00 C ATOM 406 C CYS B 7 8.190 5.426 -1.460 1.00 0.00 C ATOM 407 O CYS B 7 8.327 4.764 -2.469 1.00 0.00 O ATOM 408 CB CYS B 7 9.816 4.719 0.297 1.00 0.00 C ATOM 409 SG CYS B 7 10.157 5.890 1.633 1.00 0.00 S ATOM 0 H CYS B 7 7.886 2.912 -0.968 1.00 0.00 H new ATOM 0 HA CYS B 7 7.807 5.403 0.659 1.00 0.00 H new ATOM 0 HB2 CYS B 7 10.073 3.707 0.610 1.00 0.00 H new ATOM 0 HB3 CYS B 7 10.433 4.950 -0.571 1.00 0.00 H new ATOM 414 N GLY B 8 7.915 6.701 -1.518 1.00 0.00 N ATOM 415 CA GLY B 8 7.759 7.371 -2.841 1.00 0.00 C ATOM 416 C GLY B 8 6.352 7.113 -3.380 1.00 0.00 C ATOM 417 O GLY B 8 5.514 7.993 -3.405 1.00 0.00 O ATOM 0 H GLY B 8 7.792 7.307 -0.707 1.00 0.00 H new ATOM 0 HA2 GLY B 8 7.931 8.443 -2.740 1.00 0.00 H new ATOM 0 HA3 GLY B 8 8.503 6.993 -3.542 1.00 0.00 H new ATOM 421 N SER B 9 6.084 5.911 -3.812 1.00 0.00 N ATOM 422 CA SER B 9 4.733 5.592 -4.348 1.00 0.00 C ATOM 423 C SER B 9 4.506 4.081 -4.281 1.00 0.00 C ATOM 424 O SER B 9 3.721 3.528 -5.023 1.00 0.00 O ATOM 425 CB SER B 9 4.640 6.057 -5.802 1.00 0.00 C ATOM 426 OG SER B 9 4.399 7.457 -5.833 1.00 0.00 O ATOM 0 H SER B 9 6.746 5.135 -3.816 1.00 0.00 H new ATOM 0 HA SER B 9 3.974 6.102 -3.754 1.00 0.00 H new ATOM 0 HB2 SER B 9 5.564 5.824 -6.330 1.00 0.00 H new ATOM 0 HB3 SER B 9 3.837 5.527 -6.315 1.00 0.00 H new ATOM 0 HG SER B 9 4.695 7.859 -4.990 1.00 0.00 H new ATOM 432 N GLU B 10 5.192 3.408 -3.397 1.00 0.00 N ATOM 433 CA GLU B 10 5.019 1.932 -3.285 1.00 0.00 C ATOM 434 C GLU B 10 3.913 1.617 -2.273 1.00 0.00 C ATOM 435 O GLU B 10 3.394 0.520 -2.233 1.00 0.00 O ATOM 436 CB GLU B 10 6.327 1.295 -2.815 1.00 0.00 C ATOM 437 CG GLU B 10 7.295 1.169 -3.994 1.00 0.00 C ATOM 438 CD GLU B 10 7.841 -0.259 -4.055 1.00 0.00 C ATOM 439 OE1 GLU B 10 8.255 -0.757 -3.020 1.00 0.00 O ATOM 440 OE2 GLU B 10 7.834 -0.830 -5.132 1.00 0.00 O ATOM 0 H GLU B 10 5.864 3.817 -2.748 1.00 0.00 H new ATOM 0 HA GLU B 10 4.746 1.530 -4.261 1.00 0.00 H new ATOM 0 HB2 GLU B 10 6.775 1.901 -2.028 1.00 0.00 H new ATOM 0 HB3 GLU B 10 6.130 0.312 -2.387 1.00 0.00 H new ATOM 0 HG2 GLU B 10 6.785 1.415 -4.925 1.00 0.00 H new ATOM 0 HG3 GLU B 10 8.115 1.879 -3.883 1.00 0.00 H new ATOM 447 N LEU B 11 3.545 2.568 -1.454 1.00 0.00 N ATOM 448 CA LEU B 11 2.474 2.309 -0.457 1.00 0.00 C ATOM 449 C LEU B 11 1.184 1.956 -1.196 1.00 0.00 C ATOM 450 O LEU B 11 0.514 0.996 -0.871 1.00 0.00 O ATOM 451 CB LEU B 11 2.262 3.564 0.393 1.00 0.00 C ATOM 452 CG LEU B 11 1.561 3.201 1.708 1.00 0.00 C ATOM 453 CD1 LEU B 11 0.351 2.304 1.432 1.00 0.00 C ATOM 454 CD2 LEU B 11 2.542 2.461 2.620 1.00 0.00 C ATOM 0 H LEU B 11 3.940 3.508 -1.435 1.00 0.00 H new ATOM 0 HA LEU B 11 2.758 1.481 0.193 1.00 0.00 H new ATOM 0 HB2 LEU B 11 3.222 4.037 0.602 1.00 0.00 H new ATOM 0 HB3 LEU B 11 1.663 4.289 -0.159 1.00 0.00 H new ATOM 0 HG LEU B 11 1.222 4.116 2.193 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -0.138 2.053 2.373 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -0.352 2.830 0.786 1.00 0.00 H new ATOM 0 HD13 LEU B 11 0.681 1.389 0.940 1.00 0.00 H new ATOM 0 HD21 LEU B 11 2.045 2.202 3.555 1.00 0.00 H new ATOM 0 HD22 LEU B 11 2.882 1.551 2.126 1.00 0.00 H new ATOM 0 HD23 LEU B 11 3.398 3.102 2.829 1.00 0.00 H new ATOM 466 N VAL B 12 0.834 2.717 -2.197 1.00 0.00 N ATOM 467 CA VAL B 12 -0.405 2.408 -2.957 1.00 0.00 C ATOM 468 C VAL B 12 -0.341 0.944 -3.388 1.00 0.00 C ATOM 469 O VAL B 12 -1.324 0.231 -3.370 1.00 0.00 O ATOM 470 CB VAL B 12 -0.502 3.356 -4.171 1.00 0.00 C ATOM 471 CG1 VAL B 12 -0.275 2.607 -5.492 1.00 0.00 C ATOM 472 CG2 VAL B 12 -1.888 4.003 -4.194 1.00 0.00 C ATOM 0 H VAL B 12 1.351 3.535 -2.518 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.296 2.557 -2.346 1.00 0.00 H new ATOM 0 HB VAL B 12 0.275 4.114 -4.072 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -0.351 3.306 -6.325 1.00 0.00 H new ATOM 0 HG12 VAL B 12 0.716 2.154 -5.488 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -1.029 1.828 -5.603 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -1.962 4.674 -5.050 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -2.650 3.228 -4.274 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -2.041 4.569 -3.275 1.00 0.00 H new ATOM 482 N GLU B 13 0.823 0.492 -3.757 1.00 0.00 N ATOM 483 CA GLU B 13 0.977 -0.927 -4.171 1.00 0.00 C ATOM 484 C GLU B 13 0.506 -1.819 -3.026 1.00 0.00 C ATOM 485 O GLU B 13 -0.206 -2.783 -3.223 1.00 0.00 O ATOM 486 CB GLU B 13 2.449 -1.212 -4.463 1.00 0.00 C ATOM 487 CG GLU B 13 2.561 -2.336 -5.494 1.00 0.00 C ATOM 488 CD GLU B 13 4.028 -2.534 -5.878 1.00 0.00 C ATOM 489 OE1 GLU B 13 4.866 -2.456 -4.995 1.00 0.00 O ATOM 490 OE2 GLU B 13 4.288 -2.761 -7.048 1.00 0.00 O ATOM 0 H GLU B 13 1.678 1.047 -3.790 1.00 0.00 H new ATOM 0 HA GLU B 13 0.388 -1.123 -5.067 1.00 0.00 H new ATOM 0 HB2 GLU B 13 2.936 -0.312 -4.838 1.00 0.00 H new ATOM 0 HB3 GLU B 13 2.964 -1.495 -3.545 1.00 0.00 H new ATOM 0 HG2 GLU B 13 2.153 -3.261 -5.085 1.00 0.00 H new ATOM 0 HG3 GLU B 13 1.973 -2.092 -6.379 1.00 0.00 H new ATOM 497 N ALA B 14 0.895 -1.492 -1.826 1.00 0.00 N ATOM 498 CA ALA B 14 0.466 -2.306 -0.656 1.00 0.00 C ATOM 499 C ALA B 14 -1.061 -2.290 -0.582 1.00 0.00 C ATOM 500 O ALA B 14 -1.696 -3.308 -0.388 1.00 0.00 O ATOM 501 CB ALA B 14 1.047 -1.708 0.626 1.00 0.00 C ATOM 0 H ALA B 14 1.492 -0.695 -1.605 1.00 0.00 H new ATOM 0 HA ALA B 14 0.823 -3.330 -0.765 1.00 0.00 H new ATOM 0 HB1 ALA B 14 0.732 -2.305 1.482 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.135 -1.706 0.566 1.00 0.00 H new ATOM 0 HB3 ALA B 14 0.689 -0.686 0.746 1.00 0.00 H new ATOM 507 N LEU B 15 -1.654 -1.138 -0.739 1.00 0.00 N ATOM 508 CA LEU B 15 -3.137 -1.048 -0.684 1.00 0.00 C ATOM 509 C LEU B 15 -3.737 -1.753 -1.904 1.00 0.00 C ATOM 510 O LEU B 15 -4.908 -2.075 -1.931 1.00 0.00 O ATOM 511 CB LEU B 15 -3.556 0.423 -0.675 1.00 0.00 C ATOM 512 CG LEU B 15 -3.443 0.966 0.748 1.00 0.00 C ATOM 513 CD1 LEU B 15 -3.163 2.469 0.701 1.00 0.00 C ATOM 514 CD2 LEU B 15 -4.756 0.715 1.497 1.00 0.00 C ATOM 0 H LEU B 15 -1.172 -0.254 -0.903 1.00 0.00 H new ATOM 0 HA LEU B 15 -3.501 -1.531 0.223 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -2.921 0.999 -1.349 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -4.579 0.525 -1.036 1.00 0.00 H new ATOM 0 HG LEU B 15 -2.627 0.461 1.265 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -3.082 2.856 1.717 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -2.229 2.649 0.169 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -3.978 2.975 0.184 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -4.675 1.103 2.513 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -5.572 1.220 0.980 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -4.956 -0.356 1.532 1.00 0.00 H new ATOM 526 N GLU B 16 -2.945 -2.008 -2.910 1.00 0.00 N ATOM 527 CA GLU B 16 -3.481 -2.708 -4.110 1.00 0.00 C ATOM 528 C GLU B 16 -3.750 -4.168 -3.743 1.00 0.00 C ATOM 529 O GLU B 16 -4.813 -4.699 -4.000 1.00 0.00 O ATOM 530 CB GLU B 16 -2.462 -2.642 -5.250 1.00 0.00 C ATOM 531 CG GLU B 16 -2.439 -1.227 -5.832 1.00 0.00 C ATOM 532 CD GLU B 16 -1.239 -1.078 -6.770 1.00 0.00 C ATOM 533 OE1 GLU B 16 -0.572 -2.071 -7.008 1.00 0.00 O ATOM 534 OE2 GLU B 16 -1.009 0.026 -7.235 1.00 0.00 O ATOM 0 H GLU B 16 -1.956 -1.763 -2.952 1.00 0.00 H new ATOM 0 HA GLU B 16 -4.404 -2.229 -4.437 1.00 0.00 H new ATOM 0 HB2 GLU B 16 -1.472 -2.912 -4.883 1.00 0.00 H new ATOM 0 HB3 GLU B 16 -2.722 -3.362 -6.026 1.00 0.00 H new ATOM 0 HG2 GLU B 16 -3.364 -1.031 -6.374 1.00 0.00 H new ATOM 0 HG3 GLU B 16 -2.379 -0.493 -5.028 1.00 0.00 H new ATOM 541 N LEU B 17 -2.800 -4.813 -3.121 1.00 0.00 N ATOM 542 CA LEU B 17 -3.002 -6.230 -2.713 1.00 0.00 C ATOM 543 C LEU B 17 -4.127 -6.278 -1.679 1.00 0.00 C ATOM 544 O LEU B 17 -4.874 -7.232 -1.596 1.00 0.00 O ATOM 545 CB LEU B 17 -1.705 -6.769 -2.096 1.00 0.00 C ATOM 546 CG LEU B 17 -1.992 -8.038 -1.287 1.00 0.00 C ATOM 547 CD1 LEU B 17 -2.382 -9.171 -2.236 1.00 0.00 C ATOM 548 CD2 LEU B 17 -0.737 -8.436 -0.507 1.00 0.00 C ATOM 0 H LEU B 17 -1.892 -4.418 -2.878 1.00 0.00 H new ATOM 0 HA LEU B 17 -3.265 -6.841 -3.576 1.00 0.00 H new ATOM 0 HB2 LEU B 17 -0.982 -6.986 -2.883 1.00 0.00 H new ATOM 0 HB3 LEU B 17 -1.258 -6.012 -1.452 1.00 0.00 H new ATOM 0 HG LEU B 17 -2.810 -7.850 -0.592 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -2.586 -10.074 -1.660 1.00 0.00 H new ATOM 0 HD12 LEU B 17 -3.274 -8.887 -2.794 1.00 0.00 H new ATOM 0 HD13 LEU B 17 -1.564 -9.361 -2.931 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -0.938 -9.339 0.070 1.00 0.00 H new ATOM 0 HD22 LEU B 17 0.080 -8.625 -1.204 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -0.457 -7.628 0.169 1.00 0.00 H new ATOM 560 N VAL B 18 -4.250 -5.245 -0.893 1.00 0.00 N ATOM 561 CA VAL B 18 -5.320 -5.206 0.139 1.00 0.00 C ATOM 562 C VAL B 18 -6.639 -5.676 -0.479 1.00 0.00 C ATOM 563 O VAL B 18 -7.201 -6.677 -0.083 1.00 0.00 O ATOM 564 CB VAL B 18 -5.470 -3.767 0.649 1.00 0.00 C ATOM 565 CG1 VAL B 18 -6.827 -3.588 1.333 1.00 0.00 C ATOM 566 CG2 VAL B 18 -4.351 -3.468 1.648 1.00 0.00 C ATOM 0 H VAL B 18 -3.650 -4.421 -0.923 1.00 0.00 H new ATOM 0 HA VAL B 18 -5.060 -5.862 0.969 1.00 0.00 H new ATOM 0 HB VAL B 18 -5.407 -3.080 -0.195 1.00 0.00 H new ATOM 0 HG11 VAL B 18 -6.922 -2.563 1.691 1.00 0.00 H new ATOM 0 HG12 VAL B 18 -7.624 -3.799 0.620 1.00 0.00 H new ATOM 0 HG13 VAL B 18 -6.903 -4.275 2.176 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -4.453 -2.446 2.014 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -4.417 -4.162 2.486 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -3.385 -3.583 1.157 1.00 0.00 H new ATOM 576 N CYS B 19 -7.135 -4.957 -1.448 1.00 0.00 N ATOM 577 CA CYS B 19 -8.413 -5.357 -2.090 1.00 0.00 C ATOM 578 C CYS B 19 -8.181 -5.546 -3.589 1.00 0.00 C ATOM 579 O CYS B 19 -8.767 -6.407 -4.210 1.00 0.00 O ATOM 580 CB CYS B 19 -9.460 -4.266 -1.850 1.00 0.00 C ATOM 581 SG CYS B 19 -10.769 -4.920 -0.787 1.00 0.00 S ATOM 0 H CYS B 19 -6.708 -4.109 -1.821 1.00 0.00 H new ATOM 0 HA CYS B 19 -8.771 -6.294 -1.663 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -8.996 -3.397 -1.383 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -9.879 -3.932 -2.799 1.00 0.00 H new ATOM 586 N GLY B 20 -7.317 -4.753 -4.168 1.00 0.00 N ATOM 587 CA GLY B 20 -7.024 -4.887 -5.625 1.00 0.00 C ATOM 588 C GLY B 20 -8.325 -4.906 -6.430 1.00 0.00 C ATOM 589 O GLY B 20 -8.791 -3.887 -6.901 1.00 0.00 O ATOM 0 H GLY B 20 -6.799 -4.015 -3.691 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -6.397 -4.058 -5.954 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -6.463 -5.803 -5.807 1.00 0.00 H new ATOM 593 N GLU B 21 -8.911 -6.059 -6.598 1.00 0.00 N ATOM 594 CA GLU B 21 -10.175 -6.148 -7.381 1.00 0.00 C ATOM 595 C GLU B 21 -11.243 -5.262 -6.736 1.00 0.00 C ATOM 596 O GLU B 21 -11.682 -4.286 -7.309 1.00 0.00 O ATOM 597 CB GLU B 21 -10.662 -7.599 -7.396 1.00 0.00 C ATOM 598 CG GLU B 21 -9.753 -8.436 -8.297 1.00 0.00 C ATOM 599 CD GLU B 21 -10.234 -9.887 -8.300 1.00 0.00 C ATOM 600 OE1 GLU B 21 -10.816 -10.300 -7.310 1.00 0.00 O ATOM 601 OE2 GLU B 21 -10.013 -10.561 -9.292 1.00 0.00 O ATOM 0 H GLU B 21 -8.568 -6.945 -6.226 1.00 0.00 H new ATOM 0 HA GLU B 21 -9.993 -5.811 -8.402 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -10.661 -8.004 -6.384 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -11.690 -7.645 -7.756 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -9.761 -8.037 -9.311 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -8.724 -8.384 -7.942 1.00 0.00 H new ATOM 608 N ARG B 22 -11.665 -5.595 -5.548 1.00 0.00 N ATOM 609 CA ARG B 22 -12.705 -4.770 -4.870 1.00 0.00 C ATOM 610 C ARG B 22 -12.209 -3.330 -4.741 1.00 0.00 C ATOM 611 O ARG B 22 -12.988 -2.403 -4.640 1.00 0.00 O ATOM 612 CB ARG B 22 -12.981 -5.343 -3.479 1.00 0.00 C ATOM 613 CG ARG B 22 -14.048 -6.437 -3.580 1.00 0.00 C ATOM 614 CD ARG B 22 -14.579 -6.764 -2.183 1.00 0.00 C ATOM 615 NE ARG B 22 -13.722 -7.816 -1.563 1.00 0.00 N ATOM 616 CZ ARG B 22 -13.800 -8.056 -0.282 1.00 0.00 C ATOM 617 NH1 ARG B 22 -14.638 -7.388 0.463 1.00 0.00 N ATOM 618 NH2 ARG B 22 -13.039 -8.970 0.254 1.00 0.00 N ATOM 0 H ARG B 22 -11.336 -6.401 -5.017 1.00 0.00 H new ATOM 0 HA ARG B 22 -13.623 -4.785 -5.458 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -12.064 -5.752 -3.054 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -13.318 -4.552 -2.809 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -14.864 -6.105 -4.222 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -13.625 -7.331 -4.038 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -14.580 -5.868 -1.563 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -15.611 -7.110 -2.245 1.00 0.00 H new ATOM 0 HE ARG B 22 -13.073 -8.349 -2.142 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -15.236 -6.675 0.045 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -14.695 -7.579 1.463 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -12.385 -9.495 -0.327 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -13.097 -9.160 1.254 1.00 0.00 H new ATOM 632 N GLY B 23 -10.920 -3.132 -4.743 1.00 0.00 N ATOM 633 CA GLY B 23 -10.375 -1.750 -4.618 1.00 0.00 C ATOM 634 C GLY B 23 -10.287 -1.373 -3.139 1.00 0.00 C ATOM 635 O GLY B 23 -10.762 -2.087 -2.279 1.00 0.00 O ATOM 0 H GLY B 23 -10.219 -3.868 -4.826 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -9.389 -1.693 -5.079 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -11.016 -1.045 -5.147 1.00 0.00 H new ATOM 639 N PHE B 24 -9.684 -0.257 -2.832 1.00 0.00 N ATOM 640 CA PHE B 24 -9.573 0.158 -1.405 1.00 0.00 C ATOM 641 C PHE B 24 -9.861 1.655 -1.278 1.00 0.00 C ATOM 642 O PHE B 24 -10.278 2.302 -2.219 1.00 0.00 O ATOM 643 CB PHE B 24 -8.153 -0.112 -0.899 1.00 0.00 C ATOM 644 CG PHE B 24 -7.163 0.275 -1.971 1.00 0.00 C ATOM 645 CD1 PHE B 24 -6.873 -0.615 -3.011 1.00 0.00 C ATOM 646 CD2 PHE B 24 -6.538 1.526 -1.926 1.00 0.00 C ATOM 647 CE1 PHE B 24 -5.959 -0.253 -4.007 1.00 0.00 C ATOM 648 CE2 PHE B 24 -5.624 1.888 -2.919 1.00 0.00 C ATOM 649 CZ PHE B 24 -5.334 0.999 -3.961 1.00 0.00 C ATOM 0 H PHE B 24 -9.264 0.384 -3.506 1.00 0.00 H new ATOM 0 HA PHE B 24 -10.293 -0.410 -0.815 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -7.964 0.458 0.011 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -8.039 -1.166 -0.645 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -7.354 -1.581 -3.045 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -6.762 2.213 -1.123 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -5.736 -0.939 -4.811 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -5.141 2.853 -2.883 1.00 0.00 H new ATOM 0 HZ PHE B 24 -4.628 1.279 -4.729 1.00 0.00 H new ATOM 659 N PHE B 25 -9.628 2.208 -0.120 1.00 0.00 N ATOM 660 CA PHE B 25 -9.871 3.666 0.083 1.00 0.00 C ATOM 661 C PHE B 25 -8.600 4.311 0.635 1.00 0.00 C ATOM 662 O PHE B 25 -8.336 4.263 1.820 1.00 0.00 O ATOM 663 CB PHE B 25 -11.010 3.868 1.084 1.00 0.00 C ATOM 664 CG PHE B 25 -12.338 3.726 0.382 1.00 0.00 C ATOM 665 CD1 PHE B 25 -12.658 2.532 -0.268 1.00 0.00 C ATOM 666 CD2 PHE B 25 -13.249 4.787 0.385 1.00 0.00 C ATOM 667 CE1 PHE B 25 -13.889 2.396 -0.919 1.00 0.00 C ATOM 668 CE2 PHE B 25 -14.481 4.654 -0.265 1.00 0.00 C ATOM 669 CZ PHE B 25 -14.801 3.457 -0.918 1.00 0.00 C ATOM 0 H PHE B 25 -9.278 1.711 0.699 1.00 0.00 H new ATOM 0 HA PHE B 25 -10.141 4.124 -0.869 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -10.933 3.137 1.889 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -10.934 4.854 1.542 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -11.954 1.713 -0.268 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -13.002 5.709 0.889 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -14.135 1.473 -1.422 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -15.184 5.474 -0.263 1.00 0.00 H new ATOM 0 HZ PHE B 25 -15.751 3.353 -1.421 1.00 0.00 H new ATOM 679 N TYR B 26 -7.806 4.913 -0.208 1.00 0.00 N ATOM 680 CA TYR B 26 -6.556 5.553 0.288 1.00 0.00 C ATOM 681 C TYR B 26 -6.906 6.830 1.054 1.00 0.00 C ATOM 682 O TYR B 26 -7.257 7.839 0.475 1.00 0.00 O ATOM 683 CB TYR B 26 -5.642 5.894 -0.889 1.00 0.00 C ATOM 684 CG TYR B 26 -4.215 5.607 -0.504 1.00 0.00 C ATOM 685 CD1 TYR B 26 -3.767 5.895 0.789 1.00 0.00 C ATOM 686 CD2 TYR B 26 -3.343 5.048 -1.440 1.00 0.00 C ATOM 687 CE1 TYR B 26 -2.444 5.623 1.148 1.00 0.00 C ATOM 688 CE2 TYR B 26 -2.019 4.774 -1.083 1.00 0.00 C ATOM 689 CZ TYR B 26 -1.566 5.062 0.212 1.00 0.00 C ATOM 690 OH TYR B 26 -0.260 4.793 0.565 1.00 0.00 O ATOM 0 H TYR B 26 -7.968 4.989 -1.212 1.00 0.00 H new ATOM 0 HA TYR B 26 -6.038 4.861 0.952 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -5.921 5.307 -1.764 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -5.754 6.944 -1.161 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -4.444 6.328 1.511 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -3.691 4.827 -2.439 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -2.099 5.845 2.147 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -1.344 4.340 -1.806 1.00 0.00 H new ATOM 0 HH TYR B 26 0.228 5.635 0.681 1.00 0.00 H new ATOM 700 N GLU B 27 -6.814 6.791 2.355 1.00 0.00 N ATOM 701 CA GLU B 27 -7.140 7.996 3.167 1.00 0.00 C ATOM 702 C GLU B 27 -6.544 7.834 4.568 1.00 0.00 C ATOM 703 O GLU B 27 -7.244 7.505 5.504 1.00 0.00 O ATOM 704 CB GLU B 27 -8.660 8.145 3.271 1.00 0.00 C ATOM 705 CG GLU B 27 -9.085 9.487 2.673 1.00 0.00 C ATOM 706 CD GLU B 27 -10.576 9.444 2.334 1.00 0.00 C ATOM 707 OE1 GLU B 27 -11.364 9.241 3.242 1.00 0.00 O ATOM 708 OE2 GLU B 27 -10.903 9.616 1.171 1.00 0.00 O ATOM 0 H GLU B 27 -6.526 5.973 2.892 1.00 0.00 H new ATOM 0 HA GLU B 27 -6.722 8.884 2.692 1.00 0.00 H new ATOM 0 HB2 GLU B 27 -9.153 7.328 2.744 1.00 0.00 H new ATOM 0 HB3 GLU B 27 -8.971 8.085 4.314 1.00 0.00 H new ATOM 0 HG2 GLU B 27 -8.885 10.292 3.380 1.00 0.00 H new ATOM 0 HG3 GLU B 27 -8.503 9.698 1.776 1.00 0.00 H new ATOM 715 N PRO B 28 -5.261 8.065 4.663 1.00 0.00 N ATOM 716 CA PRO B 28 -4.506 7.954 5.932 1.00 0.00 C ATOM 717 C PRO B 28 -5.079 8.917 6.973 1.00 0.00 C ATOM 718 O PRO B 28 -5.622 9.953 6.643 1.00 0.00 O ATOM 719 CB PRO B 28 -3.057 8.328 5.596 1.00 0.00 C ATOM 720 CG PRO B 28 -2.993 8.624 4.085 1.00 0.00 C ATOM 721 CD PRO B 28 -4.410 8.467 3.520 1.00 0.00 C ATOM 0 HA PRO B 28 -4.570 6.950 6.351 1.00 0.00 H new ATOM 0 HB2 PRO B 28 -2.743 9.199 6.171 1.00 0.00 H new ATOM 0 HB3 PRO B 28 -2.381 7.514 5.856 1.00 0.00 H new ATOM 0 HG2 PRO B 28 -2.620 9.633 3.908 1.00 0.00 H new ATOM 0 HG3 PRO B 28 -2.305 7.939 3.590 1.00 0.00 H new ATOM 0 HD2 PRO B 28 -4.761 9.401 3.081 1.00 0.00 H new ATOM 0 HD3 PRO B 28 -4.435 7.715 2.731 1.00 0.00 H new ATOM 729 N LYS B 29 -4.963 8.582 8.229 1.00 0.00 N ATOM 730 CA LYS B 29 -5.500 9.476 9.294 1.00 0.00 C ATOM 731 C LYS B 29 -5.008 10.905 9.061 1.00 0.00 C ATOM 732 O LYS B 29 -3.987 11.259 9.626 1.00 0.00 O ATOM 733 CB LYS B 29 -5.013 8.985 10.659 1.00 0.00 C ATOM 734 CG LYS B 29 -3.548 8.556 10.552 1.00 0.00 C ATOM 735 CD LYS B 29 -3.454 7.031 10.619 1.00 0.00 C ATOM 736 CE LYS B 29 -2.630 6.625 11.843 1.00 0.00 C ATOM 737 NZ LYS B 29 -3.021 5.253 12.273 1.00 0.00 N ATOM 0 H LYS B 29 -4.519 7.727 8.564 1.00 0.00 H new ATOM 0 HA LYS B 29 -6.590 9.461 9.267 1.00 0.00 H new ATOM 0 HB2 LYS B 29 -5.118 9.776 11.401 1.00 0.00 H new ATOM 0 HB3 LYS B 29 -5.625 8.148 10.996 1.00 0.00 H new ATOM 0 HG2 LYS B 29 -3.121 8.916 9.616 1.00 0.00 H new ATOM 0 HG3 LYS B 29 -2.968 9.002 11.360 1.00 0.00 H new ATOM 0 HD2 LYS B 29 -4.452 6.597 10.678 1.00 0.00 H new ATOM 0 HD3 LYS B 29 -2.991 6.644 9.711 1.00 0.00 H new ATOM 0 HE2 LYS B 29 -1.567 6.654 11.605 1.00 0.00 H new ATOM 0 HE3 LYS B 29 -2.794 7.333 12.656 1.00 0.00 H new ATOM 0 HZ1 LYS B 29 -2.461 4.977 13.105 1.00 0.00 H new ATOM 0 HZ2 LYS B 29 -4.032 5.240 12.517 1.00 0.00 H new ATOM 0 HZ3 LYS B 29 -2.843 4.582 11.498 1.00 0.00 H new TER 751 LYS B 29