USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 333 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 12 SER OG : rot 89:sc= 0.868 USER MOD Set 1.2: A 14 TYR OH : rot 180:sc= 0 USER MOD Set 1.3: A 15 GLN : amide:sc= 1.19 K(o=2.1,f=-6.6!) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0173 USER MOD Single : A 9 SER OG : rot 180:sc= 0.0299 USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= -0.111 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=-0.075) USER MOD Single : B 1 PHE N :NH3+ 145:sc= 0.0268 (180deg=0) USER MOD Single : B 3 ASN : amide:sc= -1.18 K(o=-1.2,f=-5.2!) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=-0.18) USER MOD Single : B 5 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc=-0.00103 X(o=-0.001,f=0) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 0.761 0.038 -3.740 1.00 25.00 N ATOM 11 CA ILE A 2 0.356 -0.243 -5.125 1.00 25.00 C ATOM 12 C ILE A 2 0.114 -1.767 -5.281 1.00 25.00 C ATOM 13 O ILE A 2 -0.861 -2.122 -5.918 1.00 25.00 O ATOM 14 CB ILE A 2 1.423 0.266 -6.176 1.00 25.00 C ATOM 15 CG1 ILE A 2 0.933 -0.049 -7.617 1.00 25.00 C ATOM 16 CG2 ILE A 2 2.857 -0.338 -5.899 1.00 25.00 C ATOM 17 CD1 ILE A 2 1.873 0.415 -8.741 1.00 25.00 C ATOM 0 HA ILE A 2 -0.565 0.302 -5.331 1.00 25.00 H new ATOM 0 HB ILE A 2 1.521 1.347 -6.072 1.00 25.00 H new ATOM 0 HG12 ILE A 2 0.787 -1.125 -7.707 1.00 25.00 H new ATOM 0 HG13 ILE A 2 -0.041 0.418 -7.763 1.00 25.00 H new ATOM 0 HG21 ILE A 2 3.560 0.037 -6.643 1.00 25.00 H new ATOM 0 HG22 ILE A 2 3.190 -0.043 -4.904 1.00 25.00 H new ATOM 0 HG23 ILE A 2 2.811 -1.425 -5.958 1.00 25.00 H new ATOM 0 HD11 ILE A 2 1.444 0.150 -9.707 1.00 25.00 H new ATOM 0 HD12 ILE A 2 2.001 1.496 -8.685 1.00 25.00 H new ATOM 0 HD13 ILE A 2 2.842 -0.071 -8.629 1.00 25.00 H new ATOM 29 N VAL A 3 0.985 -2.598 -4.709 1.00 25.00 N ATOM 30 CA VAL A 3 0.902 -4.038 -4.889 1.00 25.00 C ATOM 31 C VAL A 3 -0.418 -4.541 -4.321 1.00 25.00 C ATOM 32 O VAL A 3 -1.192 -5.115 -5.028 1.00 25.00 O ATOM 33 CB VAL A 3 2.130 -4.850 -4.265 1.00 25.00 C ATOM 34 CG1 VAL A 3 1.993 -6.340 -4.573 1.00 25.00 C ATOM 35 CG2 VAL A 3 3.455 -4.342 -4.832 1.00 25.00 C ATOM 0 H VAL A 3 1.757 -2.292 -4.116 1.00 25.00 H new ATOM 0 HA VAL A 3 0.953 -4.222 -5.962 1.00 25.00 H new ATOM 0 HB VAL A 3 2.119 -4.699 -3.186 1.00 25.00 H new ATOM 0 HG11 VAL A 3 2.836 -6.880 -4.142 1.00 25.00 H new ATOM 0 HG12 VAL A 3 1.064 -6.716 -4.145 1.00 25.00 H new ATOM 0 HG13 VAL A 3 1.981 -6.489 -5.653 1.00 25.00 H new ATOM 0 HG21 VAL A 3 4.278 -4.907 -4.395 1.00 25.00 H new ATOM 0 HG22 VAL A 3 3.461 -4.471 -5.914 1.00 25.00 H new ATOM 0 HG23 VAL A 3 3.572 -3.285 -4.592 1.00 25.00 H new ATOM 45 N GLU A 4 -0.738 -4.251 -3.049 1.00 25.00 N ATOM 46 CA GLU A 4 -2.038 -4.679 -2.479 1.00 25.00 C ATOM 47 C GLU A 4 -3.210 -4.052 -3.165 1.00 25.00 C ATOM 48 O GLU A 4 -4.198 -4.697 -3.440 1.00 25.00 O ATOM 49 CB GLU A 4 -2.088 -4.428 -0.977 1.00 25.00 C ATOM 50 CG GLU A 4 -0.913 -5.027 -0.217 1.00 25.00 C ATOM 51 CD GLU A 4 -0.950 -4.685 1.293 1.00 25.00 C ATOM 52 OE1 GLU A 4 -1.882 -5.158 2.016 1.00 25.00 O ATOM 53 OE2 GLU A 4 -0.027 -3.988 1.754 1.00 25.00 O ATOM 0 H GLU A 4 -0.136 -3.736 -2.406 1.00 25.00 H new ATOM 0 HA GLU A 4 -2.112 -5.752 -2.655 1.00 25.00 H new ATOM 0 HB2 GLU A 4 -2.115 -3.353 -0.798 1.00 25.00 H new ATOM 0 HB3 GLU A 4 -3.015 -4.841 -0.579 1.00 25.00 H new ATOM 0 HG2 GLU A 4 -0.917 -6.110 -0.342 1.00 25.00 H new ATOM 0 HG3 GLU A 4 0.019 -4.660 -0.647 1.00 25.00 H new ATOM 60 N GLN A 5 -3.058 -2.772 -3.510 1.00 25.00 N ATOM 61 CA GLN A 5 -4.160 -2.032 -4.070 1.00 25.00 C ATOM 62 C GLN A 5 -4.509 -2.624 -5.436 1.00 25.00 C ATOM 63 O GLN A 5 -5.671 -2.752 -5.733 1.00 25.00 O ATOM 64 CB GLN A 5 -3.848 -0.539 -4.158 1.00 25.00 C ATOM 65 CG GLN A 5 -4.996 0.372 -4.584 1.00 25.00 C ATOM 66 CD GLN A 5 -4.659 1.795 -4.240 1.00 25.00 C ATOM 67 OE1 GLN A 5 -3.616 2.303 -4.641 1.00 25.00 O ATOM 68 NE2 GLN A 5 -5.446 2.415 -3.412 1.00 25.00 N ATOM 0 H GLN A 5 -2.191 -2.244 -3.409 1.00 25.00 H new ATOM 0 HA GLN A 5 -5.025 -2.121 -3.413 1.00 25.00 H new ATOM 0 HB2 GLN A 5 -3.492 -0.207 -3.183 1.00 25.00 H new ATOM 0 HB3 GLN A 5 -3.026 -0.403 -4.860 1.00 25.00 H new ATOM 0 HG2 GLN A 5 -5.171 0.277 -5.656 1.00 25.00 H new ATOM 0 HG3 GLN A 5 -5.917 0.074 -4.083 1.00 25.00 H new ATOM 0 HE21 GLN A 5 -6.307 1.969 -3.095 1.00 25.00 H new ATOM 0 HE22 GLN A 5 -5.203 3.348 -3.079 1.00 25.00 H new ATOM 77 N CYS A 6 -3.514 -2.937 -6.225 1.00 25.00 N ATOM 78 CA CYS A 6 -3.733 -3.556 -7.501 1.00 25.00 C ATOM 79 C CYS A 6 -4.308 -4.983 -7.317 1.00 25.00 C ATOM 80 O CYS A 6 -5.252 -5.370 -7.999 1.00 25.00 O ATOM 81 CB CYS A 6 -2.417 -3.662 -8.262 1.00 25.00 C ATOM 82 SG CYS A 6 -2.593 -3.764 -10.072 1.00 25.00 S ATOM 0 H CYS A 6 -2.533 -2.770 -6.000 1.00 25.00 H new ATOM 0 HA CYS A 6 -4.441 -2.943 -8.059 1.00 25.00 H new ATOM 0 HB2 CYS A 6 -1.801 -2.796 -8.018 1.00 25.00 H new ATOM 0 HB3 CYS A 6 -1.880 -4.544 -7.912 1.00 25.00 H new ATOM 87 N CYS A 7 -3.676 -5.764 -6.478 1.00 25.00 N ATOM 88 CA CYS A 7 -3.962 -7.189 -6.319 1.00 25.00 C ATOM 89 C CYS A 7 -5.356 -7.538 -5.858 1.00 25.00 C ATOM 90 O CYS A 7 -5.996 -8.355 -6.503 1.00 25.00 O ATOM 91 CB CYS A 7 -2.939 -7.770 -5.346 1.00 25.00 C ATOM 92 SG CYS A 7 -1.536 -8.600 -6.165 1.00 25.00 S ATOM 0 H CYS A 7 -2.930 -5.431 -5.868 1.00 25.00 H new ATOM 0 HA CYS A 7 -3.893 -7.623 -7.316 1.00 25.00 H new ATOM 0 HB2 CYS A 7 -2.557 -6.969 -4.714 1.00 25.00 H new ATOM 0 HB3 CYS A 7 -3.439 -8.483 -4.690 1.00 25.00 H new ATOM 97 N THR A 8 -5.835 -6.924 -4.770 1.00 25.00 N ATOM 98 CA THR A 8 -7.145 -7.264 -4.166 1.00 25.00 C ATOM 99 C THR A 8 -8.305 -6.565 -4.855 1.00 25.00 C ATOM 100 O THR A 8 -9.366 -6.303 -4.255 1.00 25.00 O ATOM 101 CB THR A 8 -7.139 -6.874 -2.661 1.00 25.00 C ATOM 102 OG1 THR A 8 -5.784 -6.812 -2.191 1.00 25.00 O ATOM 103 CG2 THR A 8 -7.893 -7.913 -1.837 1.00 25.00 C ATOM 0 H THR A 8 -5.336 -6.181 -4.280 1.00 25.00 H new ATOM 0 HA THR A 8 -7.287 -8.338 -4.288 1.00 25.00 H new ATOM 0 HB THR A 8 -7.625 -5.905 -2.551 1.00 25.00 H new ATOM 0 HG1 THR A 8 -5.778 -6.565 -1.243 1.00 25.00 H new ATOM 0 HG21 THR A 8 -7.879 -7.624 -0.786 1.00 25.00 H new ATOM 0 HG22 THR A 8 -8.925 -7.973 -2.183 1.00 25.00 H new ATOM 0 HG23 THR A 8 -7.415 -8.886 -1.952 1.00 25.00 H new ATOM 111 N SER A 9 -8.071 -6.305 -6.143 1.00 25.00 N ATOM 112 CA SER A 9 -9.010 -5.652 -7.015 1.00 25.00 C ATOM 113 C SER A 9 -8.675 -5.930 -8.495 1.00 25.00 C ATOM 114 O SER A 9 -7.825 -6.735 -8.848 1.00 25.00 O ATOM 115 CB SER A 9 -8.976 -4.179 -6.746 1.00 25.00 C ATOM 116 OG SER A 9 -10.167 -3.510 -7.131 1.00 25.00 O ATOM 0 H SER A 9 -7.197 -6.555 -6.606 1.00 25.00 H new ATOM 0 HA SER A 9 -10.009 -6.043 -6.821 1.00 25.00 H new ATOM 0 HB2 SER A 9 -8.803 -4.015 -5.682 1.00 25.00 H new ATOM 0 HB3 SER A 9 -8.132 -3.739 -7.278 1.00 25.00 H new ATOM 0 HG SER A 9 -10.085 -2.554 -6.929 1.00 25.00 H new ATOM 122 N ILE A 10 -9.387 -5.239 -9.370 1.00 25.00 N ATOM 123 CA ILE A 10 -9.050 -5.286 -10.779 1.00 25.00 C ATOM 124 C ILE A 10 -7.758 -4.505 -10.978 1.00 25.00 C ATOM 125 O ILE A 10 -7.683 -3.287 -10.716 1.00 25.00 O ATOM 126 CB ILE A 10 -10.160 -4.652 -11.672 1.00 25.00 C ATOM 127 CG1 ILE A 10 -11.504 -5.392 -11.493 1.00 25.00 C ATOM 128 CG2 ILE A 10 -9.737 -4.639 -13.150 1.00 25.00 C ATOM 129 CD1 ILE A 10 -11.462 -6.923 -11.888 1.00 25.00 C ATOM 0 H ILE A 10 -10.186 -4.650 -9.134 1.00 25.00 H new ATOM 0 HA ILE A 10 -8.945 -6.330 -11.074 1.00 25.00 H new ATOM 0 HB ILE A 10 -10.298 -3.619 -11.351 1.00 25.00 H new ATOM 0 HG12 ILE A 10 -11.817 -5.306 -10.452 1.00 25.00 H new ATOM 0 HG13 ILE A 10 -12.263 -4.894 -12.096 1.00 25.00 H new ATOM 0 HG21 ILE A 10 -10.529 -4.192 -13.751 1.00 25.00 H new ATOM 0 HG22 ILE A 10 -8.823 -4.056 -13.262 1.00 25.00 H new ATOM 0 HG23 ILE A 10 -9.559 -5.660 -13.486 1.00 25.00 H new ATOM 0 HD11 ILE A 10 -12.446 -7.366 -11.732 1.00 25.00 H new ATOM 0 HD12 ILE A 10 -11.182 -7.021 -12.937 1.00 25.00 H new ATOM 0 HD13 ILE A 10 -10.729 -7.439 -11.267 1.00 25.00 H new ATOM 141 N CYS A 11 -6.735 -5.183 -11.452 1.00 25.00 N ATOM 142 CA CYS A 11 -5.424 -4.582 -11.664 1.00 25.00 C ATOM 143 C CYS A 11 -5.414 -3.699 -12.876 1.00 25.00 C ATOM 144 O CYS A 11 -5.664 -4.158 -13.997 1.00 25.00 O ATOM 145 CB CYS A 11 -4.310 -5.666 -11.774 1.00 25.00 C ATOM 146 SG CYS A 11 -3.112 -5.675 -10.400 1.00 25.00 S ATOM 0 H CYS A 11 -6.783 -6.170 -11.704 1.00 25.00 H new ATOM 0 HA CYS A 11 -5.212 -3.964 -10.791 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -4.782 -6.647 -11.832 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -3.769 -5.517 -12.708 1.00 25.00 H new ATOM 151 N SER A 12 -5.241 -2.417 -12.644 1.00 25.00 N ATOM 152 CA SER A 12 -5.330 -1.405 -13.739 1.00 25.00 C ATOM 153 C SER A 12 -4.135 -1.584 -14.644 1.00 25.00 C ATOM 154 O SER A 12 -3.009 -1.830 -14.209 1.00 25.00 O ATOM 155 CB SER A 12 -5.381 -0.016 -13.169 1.00 25.00 C ATOM 156 OG SER A 12 -6.400 0.127 -12.224 1.00 25.00 O ATOM 0 H SER A 12 -5.038 -2.026 -11.724 1.00 25.00 H new ATOM 0 HA SER A 12 -6.245 -1.549 -14.313 1.00 25.00 H new ATOM 0 HB2 SER A 12 -4.423 0.221 -12.707 1.00 25.00 H new ATOM 0 HB3 SER A 12 -5.532 0.701 -13.976 1.00 25.00 H new ATOM 0 HG SER A 12 -6.059 -0.112 -11.337 1.00 25.00 H new ATOM 162 N LEU A 13 -4.352 -1.316 -15.935 1.00 25.00 N ATOM 163 CA LEU A 13 -3.230 -1.379 -16.895 1.00 25.00 C ATOM 164 C LEU A 13 -2.118 -0.406 -16.532 1.00 25.00 C ATOM 165 O LEU A 13 -0.952 -0.753 -16.583 1.00 25.00 O ATOM 166 CB LEU A 13 -3.696 -1.068 -18.356 1.00 25.00 C ATOM 167 CG LEU A 13 -2.586 -1.088 -19.438 1.00 25.00 C ATOM 168 CD1 LEU A 13 -2.092 -2.555 -19.609 1.00 25.00 C ATOM 169 CD2 LEU A 13 -3.049 -0.524 -20.777 1.00 25.00 C ATOM 0 H LEU A 13 -5.255 -1.062 -16.335 1.00 25.00 H new ATOM 0 HA LEU A 13 -2.852 -2.400 -16.842 1.00 25.00 H new ATOM 0 HB2 LEU A 13 -4.462 -1.792 -18.635 1.00 25.00 H new ATOM 0 HB3 LEU A 13 -4.168 -0.086 -18.365 1.00 25.00 H new ATOM 0 HG LEU A 13 -1.774 -0.442 -19.103 1.00 25.00 H new ATOM 0 HD11 LEU A 13 -1.310 -2.589 -20.367 1.00 25.00 H new ATOM 0 HD12 LEU A 13 -1.695 -2.918 -18.661 1.00 25.00 H new ATOM 0 HD13 LEU A 13 -2.925 -3.186 -19.919 1.00 25.00 H new ATOM 0 HD21 LEU A 13 -2.228 -0.565 -21.493 1.00 25.00 H new ATOM 0 HD22 LEU A 13 -3.886 -1.114 -21.151 1.00 25.00 H new ATOM 0 HD23 LEU A 13 -3.365 0.511 -20.646 1.00 25.00 H new ATOM 181 N TYR A 14 -2.468 0.798 -16.113 1.00 25.00 N ATOM 182 CA TYR A 14 -1.425 1.761 -15.825 1.00 25.00 C ATOM 183 C TYR A 14 -0.744 1.413 -14.500 1.00 25.00 C ATOM 184 O TYR A 14 0.386 1.863 -14.268 1.00 25.00 O ATOM 185 CB TYR A 14 -1.998 3.176 -15.803 1.00 25.00 C ATOM 186 CG TYR A 14 -3.208 3.330 -14.873 1.00 25.00 C ATOM 187 CD1 TYR A 14 -3.012 3.594 -13.450 1.00 25.00 C ATOM 188 CD2 TYR A 14 -4.521 3.259 -15.343 1.00 25.00 C ATOM 189 CE1 TYR A 14 -4.128 3.725 -12.598 1.00 25.00 C ATOM 190 CE2 TYR A 14 -5.658 3.405 -14.472 1.00 25.00 C ATOM 191 CZ TYR A 14 -5.428 3.671 -13.124 1.00 25.00 C ATOM 192 OH TYR A 14 -6.507 3.836 -12.281 1.00 25.00 O ATOM 0 H TYR A 14 -3.425 1.121 -15.970 1.00 25.00 H new ATOM 0 HA TYR A 14 -0.673 1.721 -16.613 1.00 25.00 H new ATOM 0 HB2 TYR A 14 -1.218 3.871 -15.490 1.00 25.00 H new ATOM 0 HB3 TYR A 14 -2.289 3.458 -16.815 1.00 25.00 H new ATOM 0 HD1 TYR A 14 -2.013 3.689 -13.051 1.00 25.00 H new ATOM 0 HD2 TYR A 14 -4.689 3.089 -16.396 1.00 25.00 H new ATOM 0 HE1 TYR A 14 -3.982 3.867 -11.537 1.00 25.00 H new ATOM 0 HE2 TYR A 14 -6.664 3.311 -14.854 1.00 25.00 H new ATOM 0 HH TYR A 14 -7.338 3.773 -12.797 1.00 25.00 H new ATOM 202 N GLN A 15 -1.386 0.661 -13.674 1.00 25.00 N ATOM 203 CA GLN A 15 -0.795 0.272 -12.406 1.00 25.00 C ATOM 204 C GLN A 15 0.261 -0.708 -12.744 1.00 25.00 C ATOM 205 O GLN A 15 1.354 -0.652 -12.218 1.00 25.00 O ATOM 206 CB GLN A 15 -1.820 -0.392 -11.456 1.00 25.00 C ATOM 207 CG GLN A 15 -2.669 0.641 -10.691 1.00 25.00 C ATOM 208 CD GLN A 15 -3.747 0.057 -9.801 1.00 25.00 C ATOM 209 OE1 GLN A 15 -4.619 -0.691 -10.268 1.00 25.00 O ATOM 210 NE2 GLN A 15 -3.683 0.326 -8.553 1.00 25.00 N ATOM 0 H GLN A 15 -2.323 0.294 -13.839 1.00 25.00 H new ATOM 0 HA GLN A 15 -0.415 1.151 -11.885 1.00 25.00 H new ATOM 0 HB2 GLN A 15 -2.477 -1.042 -12.033 1.00 25.00 H new ATOM 0 HB3 GLN A 15 -1.292 -1.025 -10.742 1.00 25.00 H new ATOM 0 HG2 GLN A 15 -2.005 1.251 -10.078 1.00 25.00 H new ATOM 0 HG3 GLN A 15 -3.139 1.308 -11.414 1.00 25.00 H new ATOM 0 HE21 GLN A 15 -2.953 0.945 -8.202 1.00 25.00 H new ATOM 0 HE22 GLN A 15 -4.362 -0.079 -7.909 1.00 25.00 H new ATOM 219 N LEU A 16 -0.068 -1.636 -13.653 1.00 25.00 N ATOM 220 CA LEU A 16 0.879 -2.687 -14.045 1.00 25.00 C ATOM 221 C LEU A 16 2.046 -2.018 -14.715 1.00 25.00 C ATOM 222 O LEU A 16 3.178 -2.287 -14.386 1.00 25.00 O ATOM 223 CB LEU A 16 0.163 -3.675 -15.000 1.00 25.00 C ATOM 224 CG LEU A 16 0.886 -4.990 -15.378 1.00 25.00 C ATOM 225 CD1 LEU A 16 -0.080 -5.827 -16.143 1.00 25.00 C ATOM 226 CD2 LEU A 16 2.171 -4.804 -16.189 1.00 25.00 C ATOM 0 H LEU A 16 -0.971 -1.680 -14.125 1.00 25.00 H new ATOM 0 HA LEU A 16 1.237 -3.253 -13.185 1.00 25.00 H new ATOM 0 HB2 LEU A 16 -0.793 -3.940 -14.547 1.00 25.00 H new ATOM 0 HB3 LEU A 16 -0.059 -3.141 -15.924 1.00 25.00 H new ATOM 0 HG LEU A 16 1.207 -5.465 -14.451 1.00 25.00 H new ATOM 0 HD11 LEU A 16 0.397 -6.765 -16.427 1.00 25.00 H new ATOM 0 HD12 LEU A 16 -0.951 -6.036 -15.522 1.00 25.00 H new ATOM 0 HD13 LEU A 16 -0.393 -5.293 -17.040 1.00 25.00 H new ATOM 0 HD21 LEU A 16 2.608 -5.779 -16.407 1.00 25.00 H new ATOM 0 HD22 LEU A 16 1.941 -4.292 -17.123 1.00 25.00 H new ATOM 0 HD23 LEU A 16 2.881 -4.209 -15.615 1.00 25.00 H new ATOM 238 N GLU A 17 1.766 -1.154 -15.709 1.00 25.00 N ATOM 239 CA GLU A 17 2.787 -0.442 -16.437 1.00 25.00 C ATOM 240 C GLU A 17 3.620 0.461 -15.524 1.00 25.00 C ATOM 241 O GLU A 17 4.758 0.670 -15.833 1.00 25.00 O ATOM 242 CB GLU A 17 2.182 0.338 -17.628 1.00 25.00 C ATOM 243 CG GLU A 17 1.761 -0.586 -18.735 1.00 25.00 C ATOM 244 CD GLU A 17 1.576 0.110 -20.081 1.00 25.00 C ATOM 245 OE1 GLU A 17 0.563 0.866 -20.214 1.00 25.00 O ATOM 246 OE2 GLU A 17 2.236 -0.299 -21.044 1.00 25.00 O ATOM 0 H GLU A 17 0.817 -0.942 -16.017 1.00 25.00 H new ATOM 0 HA GLU A 17 3.473 -1.184 -16.846 1.00 25.00 H new ATOM 0 HB2 GLU A 17 1.322 0.915 -17.287 1.00 25.00 H new ATOM 0 HB3 GLU A 17 2.914 1.051 -18.007 1.00 25.00 H new ATOM 0 HG2 GLU A 17 2.508 -1.373 -18.843 1.00 25.00 H new ATOM 0 HG3 GLU A 17 0.826 -1.071 -18.455 1.00 25.00 H new ATOM 253 N ASN A 18 3.087 0.919 -14.396 1.00 25.00 N ATOM 254 CA ASN A 18 3.924 1.674 -13.478 1.00 25.00 C ATOM 255 C ASN A 18 5.149 0.881 -12.938 1.00 25.00 C ATOM 256 O ASN A 18 6.094 1.466 -12.382 1.00 25.00 O ATOM 257 CB ASN A 18 3.094 2.091 -12.269 1.00 25.00 C ATOM 258 CG ASN A 18 3.171 3.558 -11.984 1.00 25.00 C ATOM 259 OD1 ASN A 18 4.074 4.045 -11.329 1.00 25.00 O ATOM 260 ND2 ASN A 18 2.189 4.281 -12.463 1.00 25.00 N ATOM 0 H ASN A 18 2.118 0.787 -14.105 1.00 25.00 H new ATOM 0 HA ASN A 18 4.298 2.523 -14.050 1.00 25.00 H new ATOM 0 HB2 ASN A 18 2.053 1.813 -12.437 1.00 25.00 H new ATOM 0 HB3 ASN A 18 3.434 1.538 -11.393 1.00 25.00 H new ATOM 0 HD21 ASN A 18 2.165 5.286 -12.291 1.00 25.00 H new ATOM 0 HD22 ASN A 18 1.449 3.839 -13.008 1.00 25.00 H new ATOM 267 N TYR A 19 5.112 -0.459 -13.002 1.00 25.00 N ATOM 268 CA TYR A 19 6.228 -1.280 -12.561 1.00 25.00 C ATOM 269 C TYR A 19 7.311 -1.440 -13.628 1.00 25.00 C ATOM 270 O TYR A 19 8.447 -1.755 -13.287 1.00 25.00 O ATOM 271 CB TYR A 19 5.751 -2.721 -12.243 1.00 25.00 C ATOM 272 CG TYR A 19 4.778 -2.819 -11.087 1.00 25.00 C ATOM 273 CD1 TYR A 19 5.166 -2.438 -9.775 1.00 25.00 C ATOM 274 CD2 TYR A 19 3.501 -3.352 -11.312 1.00 25.00 C ATOM 275 CE1 TYR A 19 4.240 -2.578 -8.718 1.00 25.00 C ATOM 276 CE2 TYR A 19 2.610 -3.521 -10.266 1.00 25.00 C ATOM 277 CZ TYR A 19 2.981 -3.154 -8.958 1.00 25.00 C ATOM 278 OH TYR A 19 2.041 -3.380 -8.002 1.00 25.00 O ATOM 0 H TYR A 19 4.316 -0.989 -13.357 1.00 25.00 H new ATOM 0 HA TYR A 19 6.630 -0.766 -11.688 1.00 25.00 H new ATOM 0 HB2 TYR A 19 5.281 -3.140 -13.133 1.00 25.00 H new ATOM 0 HB3 TYR A 19 6.622 -3.338 -12.022 1.00 25.00 H new ATOM 0 HD1 TYR A 19 6.155 -2.047 -9.588 1.00 25.00 H new ATOM 0 HD2 TYR A 19 3.209 -3.634 -12.313 1.00 25.00 H new ATOM 0 HE1 TYR A 19 4.500 -2.242 -7.725 1.00 25.00 H new ATOM 0 HE2 TYR A 19 1.630 -3.934 -10.453 1.00 25.00 H new ATOM 0 HH TYR A 19 1.249 -3.787 -8.411 1.00 25.00 H new ATOM 288 N CYS A 20 6.951 -1.210 -14.882 1.00 25.00 N ATOM 289 CA CYS A 20 7.883 -1.327 -16.000 1.00 25.00 C ATOM 290 C CYS A 20 8.701 -0.027 -15.956 1.00 25.00 C ATOM 291 O CYS A 20 8.154 1.065 -15.715 1.00 25.00 O ATOM 292 CB CYS A 20 7.151 -1.374 -17.354 1.00 25.00 C ATOM 293 SG CYS A 20 5.757 -2.515 -17.505 1.00 25.00 S ATOM 0 H CYS A 20 6.007 -0.937 -15.156 1.00 25.00 H new ATOM 0 HA CYS A 20 8.475 -2.238 -15.914 1.00 25.00 H new ATOM 0 HB2 CYS A 20 6.790 -0.370 -17.577 1.00 25.00 H new ATOM 0 HB3 CYS A 20 7.880 -1.629 -18.123 1.00 25.00 H new ATOM 298 N ASN A 21 10.017 -0.152 -16.145 1.00 25.00 N ATOM 299 CA ASN A 21 10.885 1.009 -16.077 1.00 25.00 C ATOM 300 C ASN A 21 11.061 1.643 -17.444 1.00 25.00 C ATOM 301 O ASN A 21 11.441 0.894 -18.403 1.00 25.00 O ATOM 302 CB ASN A 21 12.255 0.594 -15.531 1.00 25.00 C ATOM 303 CG ASN A 21 12.230 0.223 -14.041 1.00 25.00 C ATOM 304 OD1 ASN A 21 11.726 0.976 -13.215 1.00 25.00 O ATOM 305 ND2 ASN A 21 12.824 -0.888 -13.693 1.00 25.00 N ATOM 306 OXT ASN A 21 10.920 2.890 -17.544 1.00 25.00 O ATOM 0 H ASN A 21 10.492 -1.033 -16.343 1.00 25.00 H new ATOM 0 HA ASN A 21 10.423 1.741 -15.414 1.00 25.00 H new ATOM 0 HB2 ASN A 21 12.624 -0.257 -16.104 1.00 25.00 H new ATOM 0 HB3 ASN A 21 12.961 1.410 -15.683 1.00 25.00 H new ATOM 0 HD21 ASN A 21 12.878 -1.151 -12.709 1.00 25.00 H new ATOM 0 HD22 ASN A 21 13.233 -1.492 -14.406 1.00 25.00 H new ATOM 314 N PHE B 1 -3.714 -6.909 -22.590 1.00 25.00 N ATOM 315 CA PHE B 1 -3.733 -7.329 -21.146 1.00 25.00 C ATOM 316 C PHE B 1 -5.145 -7.627 -20.663 1.00 25.00 C ATOM 317 O PHE B 1 -6.044 -6.961 -21.105 1.00 25.00 O ATOM 318 CB PHE B 1 -3.197 -6.178 -20.284 1.00 25.00 C ATOM 319 CG PHE B 1 -3.206 -6.474 -18.862 1.00 25.00 C ATOM 320 CD1 PHE B 1 -2.591 -7.612 -18.370 1.00 25.00 C ATOM 321 CD2 PHE B 1 -3.873 -5.614 -17.970 1.00 25.00 C ATOM 322 CE1 PHE B 1 -2.683 -7.946 -17.051 1.00 25.00 C ATOM 323 CE2 PHE B 1 -3.967 -5.950 -16.605 1.00 25.00 C ATOM 324 CZ PHE B 1 -3.348 -7.125 -16.129 1.00 25.00 C ATOM 0 H1 PHE B 1 -2.971 -6.195 -22.734 1.00 25.00 H new ATOM 0 H2 PHE B 1 -3.520 -7.736 -23.190 1.00 25.00 H new ATOM 0 H3 PHE B 1 -4.637 -6.505 -22.846 1.00 25.00 H new ATOM 0 HA PHE B 1 -3.123 -8.228 -21.059 1.00 25.00 H new ATOM 0 HB2 PHE B 1 -2.178 -5.945 -20.593 1.00 25.00 H new ATOM 0 HB3 PHE B 1 -3.797 -5.286 -20.466 1.00 25.00 H new ATOM 0 HD1 PHE B 1 -2.030 -8.245 -19.041 1.00 25.00 H new ATOM 0 HD2 PHE B 1 -4.313 -4.696 -18.332 1.00 25.00 H new ATOM 0 HE1 PHE B 1 -2.232 -8.866 -16.708 1.00 25.00 H new ATOM 0 HE2 PHE B 1 -4.511 -5.310 -15.926 1.00 25.00 H new ATOM 0 HZ PHE B 1 -3.385 -7.385 -15.082 1.00 25.00 H new ATOM 336 N VAL B 2 -5.348 -8.664 -19.855 1.00 25.00 N ATOM 337 CA VAL B 2 -6.663 -9.035 -19.354 1.00 25.00 C ATOM 338 C VAL B 2 -6.509 -8.793 -17.852 1.00 25.00 C ATOM 339 O VAL B 2 -5.682 -9.422 -17.232 1.00 25.00 O ATOM 340 CB VAL B 2 -7.032 -10.541 -19.634 1.00 25.00 C ATOM 341 CG1 VAL B 2 -8.414 -10.842 -19.073 1.00 25.00 C ATOM 342 CG2 VAL B 2 -7.017 -10.779 -21.119 1.00 25.00 C ATOM 0 H VAL B 2 -4.598 -9.273 -19.529 1.00 25.00 H new ATOM 0 HA VAL B 2 -7.464 -8.471 -19.832 1.00 25.00 H new ATOM 0 HB VAL B 2 -6.306 -11.196 -19.152 1.00 25.00 H new ATOM 0 HG11 VAL B 2 -8.667 -11.884 -19.268 1.00 25.00 H new ATOM 0 HG12 VAL B 2 -8.417 -10.663 -17.998 1.00 25.00 H new ATOM 0 HG13 VAL B 2 -9.149 -10.195 -19.551 1.00 25.00 H new ATOM 0 HG21 VAL B 2 -7.271 -11.819 -21.323 1.00 25.00 H new ATOM 0 HG22 VAL B 2 -7.746 -10.126 -21.600 1.00 25.00 H new ATOM 0 HG23 VAL B 2 -6.023 -10.565 -21.512 1.00 25.00 H new ATOM 352 N ASN B 3 -7.266 -7.869 -17.285 1.00 25.00 N ATOM 353 CA ASN B 3 -7.122 -7.399 -15.884 1.00 25.00 C ATOM 354 C ASN B 3 -7.700 -8.283 -14.768 1.00 25.00 C ATOM 355 O ASN B 3 -8.243 -7.804 -13.774 1.00 25.00 O ATOM 356 CB ASN B 3 -7.718 -6.018 -15.827 1.00 25.00 C ATOM 357 CG ASN B 3 -9.201 -6.010 -16.130 1.00 25.00 C ATOM 358 OD1 ASN B 3 -9.837 -7.000 -16.014 1.00 25.00 O ATOM 359 ND2 ASN B 3 -9.728 -4.907 -16.583 1.00 25.00 N ATOM 0 H ASN B 3 -8.023 -7.402 -17.785 1.00 25.00 H new ATOM 0 HA ASN B 3 -6.055 -7.430 -15.664 1.00 25.00 H new ATOM 0 HB2 ASN B 3 -7.551 -5.595 -14.836 1.00 25.00 H new ATOM 0 HB3 ASN B 3 -7.202 -5.374 -16.539 1.00 25.00 H new ATOM 0 HD21 ASN B 3 -10.713 -4.883 -16.848 1.00 25.00 H new ATOM 0 HD22 ASN B 3 -9.156 -4.068 -16.673 1.00 25.00 H new ATOM 366 N GLN B 4 -7.667 -9.582 -15.012 1.00 25.00 N ATOM 367 CA GLN B 4 -8.372 -10.578 -14.145 1.00 25.00 C ATOM 368 C GLN B 4 -7.656 -10.896 -12.804 1.00 25.00 C ATOM 369 O GLN B 4 -7.323 -12.065 -12.539 1.00 25.00 O ATOM 370 CB GLN B 4 -8.611 -11.863 -14.946 1.00 25.00 C ATOM 371 CG GLN B 4 -9.682 -12.746 -14.381 1.00 25.00 C ATOM 372 CD GLN B 4 -9.809 -14.029 -15.206 1.00 25.00 C ATOM 373 OE1 GLN B 4 -9.865 -13.984 -16.416 1.00 25.00 O ATOM 374 NE2 GLN B 4 -9.807 -15.154 -14.563 1.00 25.00 N ATOM 0 H GLN B 4 -7.166 -9.996 -15.798 1.00 25.00 H new ATOM 0 HA GLN B 4 -9.317 -10.118 -13.855 1.00 25.00 H new ATOM 0 HB2 GLN B 4 -8.877 -11.597 -15.969 1.00 25.00 H new ATOM 0 HB3 GLN B 4 -7.679 -12.426 -14.995 1.00 25.00 H new ATOM 0 HG2 GLN B 4 -9.449 -12.994 -13.346 1.00 25.00 H new ATOM 0 HG3 GLN B 4 -10.634 -12.215 -14.375 1.00 25.00 H new ATOM 0 HE21 GLN B 4 -9.759 -15.159 -13.544 1.00 25.00 H new ATOM 0 HE22 GLN B 4 -9.853 -16.035 -15.076 1.00 25.00 H new ATOM 383 N HIS B 5 -7.393 -9.836 -12.025 1.00 25.00 N ATOM 384 CA HIS B 5 -6.726 -9.864 -10.698 1.00 25.00 C ATOM 385 C HIS B 5 -5.279 -10.320 -10.747 1.00 25.00 C ATOM 386 O HIS B 5 -4.387 -9.491 -10.574 1.00 25.00 O ATOM 387 CB HIS B 5 -7.513 -10.754 -9.711 1.00 25.00 C ATOM 388 CG HIS B 5 -8.588 -10.033 -8.979 1.00 25.00 C ATOM 389 ND1 HIS B 5 -9.771 -9.606 -9.539 1.00 25.00 N ATOM 390 CD2 HIS B 5 -8.693 -9.701 -7.663 1.00 25.00 C ATOM 391 CE1 HIS B 5 -10.530 -9.019 -8.594 1.00 25.00 C ATOM 392 NE2 HIS B 5 -9.918 -9.025 -7.430 1.00 25.00 N ATOM 0 H HIS B 5 -7.648 -8.890 -12.308 1.00 25.00 H new ATOM 0 HA HIS B 5 -6.720 -8.830 -10.353 1.00 25.00 H new ATOM 0 HB2 HIS B 5 -7.955 -11.586 -10.259 1.00 25.00 H new ATOM 0 HB3 HIS B 5 -6.818 -11.182 -8.988 1.00 25.00 H new ATOM 0 HD2 HIS B 5 -7.953 -9.920 -6.908 1.00 25.00 H new ATOM 0 HE1 HIS B 5 -11.510 -8.600 -8.769 1.00 25.00 H new ATOM 0 HE2 HIS B 5 -10.252 -8.630 -6.551 1.00 25.00 H new ATOM 400 N LEU B 6 -5.077 -11.593 -11.095 1.00 25.00 N ATOM 401 CA LEU B 6 -3.745 -12.155 -11.383 1.00 25.00 C ATOM 402 C LEU B 6 -2.648 -11.989 -10.275 1.00 25.00 C ATOM 403 O LEU B 6 -1.476 -11.996 -10.611 1.00 25.00 O ATOM 404 CB LEU B 6 -3.118 -11.532 -12.675 1.00 25.00 C ATOM 405 CG LEU B 6 -4.013 -11.328 -13.895 1.00 25.00 C ATOM 406 CD1 LEU B 6 -3.193 -10.649 -14.953 1.00 25.00 C ATOM 407 CD2 LEU B 6 -4.549 -12.646 -14.464 1.00 25.00 C ATOM 0 H LEU B 6 -5.834 -12.271 -11.187 1.00 25.00 H new ATOM 0 HA LEU B 6 -3.980 -13.215 -11.475 1.00 25.00 H new ATOM 0 HB2 LEU B 6 -2.699 -10.562 -12.406 1.00 25.00 H new ATOM 0 HB3 LEU B 6 -2.285 -12.166 -12.978 1.00 25.00 H new ATOM 0 HG LEU B 6 -4.874 -10.733 -13.590 1.00 25.00 H new ATOM 0 HD11 LEU B 6 -3.805 -10.488 -15.840 1.00 25.00 H new ATOM 0 HD12 LEU B 6 -2.838 -9.689 -14.578 1.00 25.00 H new ATOM 0 HD13 LEU B 6 -2.339 -11.276 -15.210 1.00 25.00 H new ATOM 0 HD21 LEU B 6 -5.179 -12.439 -15.329 1.00 25.00 H new ATOM 0 HD22 LEU B 6 -3.714 -13.278 -14.766 1.00 25.00 H new ATOM 0 HD23 LEU B 6 -5.136 -13.159 -13.702 1.00 25.00 H new ATOM 419 N CYS B 7 -3.037 -11.889 -9.005 1.00 25.00 N ATOM 420 CA CYS B 7 -2.083 -11.710 -7.922 1.00 25.00 C ATOM 421 C CYS B 7 -1.194 -12.920 -7.629 1.00 25.00 C ATOM 422 O CYS B 7 -0.327 -12.901 -6.778 1.00 25.00 O ATOM 423 CB CYS B 7 -2.817 -11.298 -6.656 1.00 25.00 C ATOM 424 SG CYS B 7 -1.701 -10.501 -5.462 1.00 25.00 S ATOM 0 H CYS B 7 -4.011 -11.930 -8.704 1.00 25.00 H new ATOM 0 HA CYS B 7 -1.405 -10.928 -8.262 1.00 25.00 H new ATOM 0 HB2 CYS B 7 -3.626 -10.614 -6.911 1.00 25.00 H new ATOM 0 HB3 CYS B 7 -3.274 -12.175 -6.198 1.00 25.00 H new ATOM 429 N GLY B 8 -1.472 -14.015 -8.345 1.00 25.00 N ATOM 430 CA GLY B 8 -0.714 -15.256 -8.193 1.00 25.00 C ATOM 431 C GLY B 8 0.468 -15.263 -9.119 1.00 25.00 C ATOM 432 O GLY B 8 0.930 -14.193 -9.571 1.00 25.00 O ATOM 0 H GLY B 8 -2.220 -14.064 -9.037 1.00 25.00 H new ATOM 0 HA2 GLY B 8 -0.377 -15.360 -7.162 1.00 25.00 H new ATOM 0 HA3 GLY B 8 -1.356 -16.111 -8.406 1.00 25.00 H new ATOM 436 N SER B 9 0.918 -16.411 -9.518 1.00 25.00 N ATOM 437 CA SER B 9 2.017 -16.498 -10.519 1.00 25.00 C ATOM 438 C SER B 9 1.642 -15.864 -11.858 1.00 25.00 C ATOM 439 O SER B 9 2.518 -15.521 -12.662 1.00 25.00 O ATOM 440 CB SER B 9 2.506 -17.933 -10.732 1.00 25.00 C ATOM 441 OG SER B 9 2.940 -18.473 -9.490 1.00 25.00 O ATOM 0 H SER B 9 0.568 -17.311 -9.190 1.00 25.00 H new ATOM 0 HA SER B 9 2.840 -15.923 -10.094 1.00 25.00 H new ATOM 0 HB2 SER B 9 1.705 -18.544 -11.147 1.00 25.00 H new ATOM 0 HB3 SER B 9 3.323 -17.947 -11.453 1.00 25.00 H new ATOM 0 HG SER B 9 3.252 -19.392 -9.624 1.00 25.00 H new ATOM 447 N HIS B 10 0.343 -15.677 -12.099 1.00 25.00 N ATOM 448 CA HIS B 10 -0.083 -14.936 -13.291 1.00 25.00 C ATOM 449 C HIS B 10 0.496 -13.482 -13.324 1.00 25.00 C ATOM 450 O HIS B 10 0.551 -12.871 -14.381 1.00 25.00 O ATOM 451 CB HIS B 10 -1.601 -14.868 -13.364 1.00 25.00 C ATOM 452 CG HIS B 10 -2.282 -16.181 -13.607 1.00 25.00 C ATOM 453 ND1 HIS B 10 -3.571 -16.451 -13.256 1.00 25.00 N ATOM 454 CD2 HIS B 10 -1.835 -17.335 -14.211 1.00 25.00 C ATOM 455 CE1 HIS B 10 -3.865 -17.695 -13.636 1.00 25.00 C ATOM 456 NE2 HIS B 10 -2.845 -18.278 -14.223 1.00 25.00 N ATOM 0 H HIS B 10 -0.414 -16.016 -11.505 1.00 25.00 H new ATOM 0 HA HIS B 10 0.308 -15.478 -14.152 1.00 25.00 H new ATOM 0 HB2 HIS B 10 -1.976 -14.448 -12.431 1.00 25.00 H new ATOM 0 HB3 HIS B 10 -1.881 -14.178 -14.160 1.00 25.00 H new ATOM 0 HD2 HIS B 10 -0.844 -17.481 -14.615 1.00 25.00 H new ATOM 0 HE1 HIS B 10 -4.825 -18.166 -13.480 1.00 25.00 H new ATOM 0 HE2 HIS B 10 -2.807 -19.223 -14.605 1.00 25.00 H new ATOM 464 N LEU B 11 0.925 -12.944 -12.179 1.00 25.00 N ATOM 465 CA LEU B 11 1.500 -11.584 -12.111 1.00 25.00 C ATOM 466 C LEU B 11 2.776 -11.548 -12.969 1.00 25.00 C ATOM 467 O LEU B 11 3.093 -10.545 -13.560 1.00 25.00 O ATOM 468 CB LEU B 11 1.855 -11.226 -10.672 1.00 25.00 C ATOM 469 CG LEU B 11 1.929 -9.715 -10.390 1.00 25.00 C ATOM 470 CD1 LEU B 11 0.702 -9.254 -9.535 1.00 25.00 C ATOM 471 CD2 LEU B 11 3.233 -9.379 -9.642 1.00 25.00 C ATOM 0 H LEU B 11 0.888 -13.425 -11.281 1.00 25.00 H new ATOM 0 HA LEU B 11 0.769 -10.865 -12.480 1.00 25.00 H new ATOM 0 HB2 LEU B 11 1.115 -11.671 -10.007 1.00 25.00 H new ATOM 0 HB3 LEU B 11 2.817 -11.676 -10.426 1.00 25.00 H new ATOM 0 HG LEU B 11 1.913 -9.188 -11.344 1.00 25.00 H new ATOM 0 HD11 LEU B 11 0.772 -8.183 -9.346 1.00 25.00 H new ATOM 0 HD12 LEU B 11 -0.220 -9.467 -10.077 1.00 25.00 H new ATOM 0 HD13 LEU B 11 0.698 -9.790 -8.586 1.00 25.00 H new ATOM 0 HD21 LEU B 11 3.275 -8.307 -9.448 1.00 25.00 H new ATOM 0 HD22 LEU B 11 3.260 -9.921 -8.697 1.00 25.00 H new ATOM 0 HD23 LEU B 11 4.088 -9.671 -10.252 1.00 25.00 H new ATOM 483 N VAL B 12 3.523 -12.633 -12.965 1.00 25.00 N ATOM 484 CA VAL B 12 4.805 -12.741 -13.710 1.00 25.00 C ATOM 485 C VAL B 12 4.516 -12.684 -15.219 1.00 25.00 C ATOM 486 O VAL B 12 5.132 -11.954 -15.958 1.00 25.00 O ATOM 487 CB VAL B 12 5.486 -14.085 -13.372 1.00 25.00 C ATOM 488 CG1 VAL B 12 6.770 -14.208 -14.184 1.00 25.00 C ATOM 489 CG2 VAL B 12 5.798 -14.138 -11.854 1.00 25.00 C ATOM 0 H VAL B 12 3.276 -13.478 -12.450 1.00 25.00 H new ATOM 0 HA VAL B 12 5.463 -11.919 -13.428 1.00 25.00 H new ATOM 0 HB VAL B 12 4.824 -14.915 -13.622 1.00 25.00 H new ATOM 0 HG11 VAL B 12 7.258 -15.155 -13.952 1.00 25.00 H new ATOM 0 HG12 VAL B 12 6.533 -14.173 -15.247 1.00 25.00 H new ATOM 0 HG13 VAL B 12 7.439 -13.384 -13.934 1.00 25.00 H new ATOM 0 HG21 VAL B 12 6.279 -15.086 -11.614 1.00 25.00 H new ATOM 0 HG22 VAL B 12 6.464 -13.317 -11.591 1.00 25.00 H new ATOM 0 HG23 VAL B 12 4.870 -14.048 -11.289 1.00 25.00 H new ATOM 499 N GLU B 13 3.522 -13.421 -15.647 1.00 25.00 N ATOM 500 CA GLU B 13 3.115 -13.469 -17.071 1.00 25.00 C ATOM 501 C GLU B 13 2.534 -12.127 -17.506 1.00 25.00 C ATOM 502 O GLU B 13 2.792 -11.712 -18.609 1.00 25.00 O ATOM 503 CB GLU B 13 2.146 -14.629 -17.311 1.00 25.00 C ATOM 504 CG GLU B 13 2.694 -15.991 -17.039 1.00 25.00 C ATOM 505 CD GLU B 13 1.684 -17.078 -17.401 1.00 25.00 C ATOM 506 OE1 GLU B 13 0.607 -17.115 -16.758 1.00 25.00 O ATOM 507 OE2 GLU B 13 1.983 -17.870 -18.291 1.00 25.00 O ATOM 0 H GLU B 13 2.958 -14.012 -15.036 1.00 25.00 H new ATOM 0 HA GLU B 13 3.994 -13.652 -17.688 1.00 25.00 H new ATOM 0 HB2 GLU B 13 1.266 -14.479 -16.686 1.00 25.00 H new ATOM 0 HB3 GLU B 13 1.811 -14.591 -18.348 1.00 25.00 H new ATOM 0 HG2 GLU B 13 3.610 -16.138 -17.611 1.00 25.00 H new ATOM 0 HG3 GLU B 13 2.960 -16.075 -15.985 1.00 25.00 H new ATOM 514 N ALA B 14 1.807 -11.469 -16.639 1.00 25.00 N ATOM 515 CA ALA B 14 1.254 -10.147 -16.941 1.00 25.00 C ATOM 516 C ALA B 14 2.403 -9.154 -17.168 1.00 25.00 C ATOM 517 O ALA B 14 2.384 -8.392 -18.125 1.00 25.00 O ATOM 518 CB ALA B 14 0.407 -9.658 -15.760 1.00 25.00 C ATOM 0 H ALA B 14 1.576 -11.819 -15.709 1.00 25.00 H new ATOM 0 HA ALA B 14 0.635 -10.215 -17.836 1.00 25.00 H new ATOM 0 HB1 ALA B 14 -0.003 -8.674 -15.989 1.00 25.00 H new ATOM 0 HB2 ALA B 14 -0.409 -10.359 -15.583 1.00 25.00 H new ATOM 0 HB3 ALA B 14 1.030 -9.593 -14.868 1.00 25.00 H new ATOM 524 N LEU B 15 3.364 -9.180 -16.265 1.00 25.00 N ATOM 525 CA LEU B 15 4.559 -8.343 -16.350 1.00 25.00 C ATOM 526 C LEU B 15 5.330 -8.670 -17.628 1.00 25.00 C ATOM 527 O LEU B 15 5.755 -7.764 -18.313 1.00 25.00 O ATOM 528 CB LEU B 15 5.430 -8.548 -15.096 1.00 25.00 C ATOM 529 CG LEU B 15 4.857 -7.813 -13.865 1.00 25.00 C ATOM 530 CD1 LEU B 15 5.585 -8.269 -12.620 1.00 25.00 C ATOM 531 CD2 LEU B 15 4.972 -6.281 -14.001 1.00 25.00 C ATOM 0 H LEU B 15 3.343 -9.785 -15.444 1.00 25.00 H new ATOM 0 HA LEU B 15 4.271 -7.293 -16.391 1.00 25.00 H new ATOM 0 HB2 LEU B 15 5.507 -9.613 -14.878 1.00 25.00 H new ATOM 0 HB3 LEU B 15 6.440 -8.190 -15.294 1.00 25.00 H new ATOM 0 HG LEU B 15 3.798 -8.060 -13.794 1.00 25.00 H new ATOM 0 HD11 LEU B 15 5.180 -7.750 -11.751 1.00 25.00 H new ATOM 0 HD12 LEU B 15 5.453 -9.344 -12.495 1.00 25.00 H new ATOM 0 HD13 LEU B 15 6.647 -8.042 -12.716 1.00 25.00 H new ATOM 0 HD21 LEU B 15 4.557 -5.805 -13.113 1.00 25.00 H new ATOM 0 HD22 LEU B 15 6.021 -6.003 -14.105 1.00 25.00 H new ATOM 0 HD23 LEU B 15 4.420 -5.951 -14.881 1.00 25.00 H new ATOM 543 N TYR B 16 5.524 -9.946 -17.920 1.00 25.00 N ATOM 544 CA TYR B 16 6.277 -10.406 -19.096 1.00 25.00 C ATOM 545 C TYR B 16 5.643 -9.959 -20.438 1.00 25.00 C ATOM 546 O TYR B 16 6.339 -9.497 -21.322 1.00 25.00 O ATOM 547 CB TYR B 16 6.368 -11.931 -19.086 1.00 25.00 C ATOM 548 CG TYR B 16 7.135 -12.512 -20.249 1.00 25.00 C ATOM 549 CD1 TYR B 16 8.523 -12.320 -20.383 1.00 25.00 C ATOM 550 CD2 TYR B 16 6.478 -13.308 -21.222 1.00 25.00 C ATOM 551 CE1 TYR B 16 9.264 -12.921 -21.448 1.00 25.00 C ATOM 552 CE2 TYR B 16 7.204 -13.884 -22.322 1.00 25.00 C ATOM 553 CZ TYR B 16 8.584 -13.722 -22.409 1.00 25.00 C ATOM 554 OH TYR B 16 9.296 -14.264 -23.470 1.00 25.00 O ATOM 0 H TYR B 16 5.162 -10.707 -17.346 1.00 25.00 H new ATOM 0 HA TYR B 16 7.265 -9.951 -19.028 1.00 25.00 H new ATOM 0 HB2 TYR B 16 6.842 -12.250 -18.157 1.00 25.00 H new ATOM 0 HB3 TYR B 16 5.359 -12.344 -19.088 1.00 25.00 H new ATOM 0 HD1 TYR B 16 9.041 -11.703 -19.663 1.00 25.00 H new ATOM 0 HD2 TYR B 16 5.416 -13.484 -21.136 1.00 25.00 H new ATOM 0 HE1 TYR B 16 10.331 -12.769 -21.523 1.00 25.00 H new ATOM 0 HE2 TYR B 16 6.678 -14.443 -23.082 1.00 25.00 H new ATOM 0 HH TYR B 16 8.691 -14.786 -24.037 1.00 25.00 H new ATOM 564 N LEU B 17 4.323 -10.100 -20.567 1.00 25.00 N ATOM 565 CA LEU B 17 3.602 -9.724 -21.789 1.00 25.00 C ATOM 566 C LEU B 17 3.484 -8.217 -21.965 1.00 25.00 C ATOM 567 O LEU B 17 3.606 -7.724 -23.090 1.00 25.00 O ATOM 568 CB LEU B 17 2.210 -10.358 -21.781 1.00 25.00 C ATOM 569 CG LEU B 17 2.196 -11.895 -21.932 1.00 25.00 C ATOM 570 CD1 LEU B 17 0.770 -12.456 -21.769 1.00 25.00 C ATOM 571 CD2 LEU B 17 2.793 -12.368 -23.232 1.00 25.00 C ATOM 0 H LEU B 17 3.724 -10.476 -19.832 1.00 25.00 H new ATOM 0 HA LEU B 17 4.182 -10.098 -22.633 1.00 25.00 H new ATOM 0 HB2 LEU B 17 1.712 -10.094 -20.848 1.00 25.00 H new ATOM 0 HB3 LEU B 17 1.623 -9.922 -22.590 1.00 25.00 H new ATOM 0 HG LEU B 17 2.828 -12.280 -21.131 1.00 25.00 H new ATOM 0 HD11 LEU B 17 0.791 -13.540 -21.880 1.00 25.00 H new ATOM 0 HD12 LEU B 17 0.389 -12.200 -20.780 1.00 25.00 H new ATOM 0 HD13 LEU B 17 0.120 -12.025 -22.531 1.00 25.00 H new ATOM 0 HD21 LEU B 17 2.753 -13.456 -23.276 1.00 25.00 H new ATOM 0 HD22 LEU B 17 2.228 -11.950 -24.065 1.00 25.00 H new ATOM 0 HD23 LEU B 17 3.831 -12.040 -23.296 1.00 25.00 H new ATOM 583 N VAL B 18 3.234 -7.507 -20.848 1.00 25.00 N ATOM 584 CA VAL B 18 2.980 -6.077 -20.918 1.00 25.00 C ATOM 585 C VAL B 18 4.277 -5.234 -20.886 1.00 25.00 C ATOM 586 O VAL B 18 4.429 -4.374 -21.745 1.00 25.00 O ATOM 587 CB VAL B 18 2.002 -5.573 -19.783 1.00 25.00 C ATOM 588 CG1 VAL B 18 1.708 -4.090 -19.922 1.00 25.00 C ATOM 589 CG2 VAL B 18 0.705 -6.388 -19.837 1.00 25.00 C ATOM 0 H VAL B 18 3.205 -7.902 -19.908 1.00 25.00 H new ATOM 0 HA VAL B 18 2.496 -5.930 -21.884 1.00 25.00 H new ATOM 0 HB VAL B 18 2.484 -5.717 -18.816 1.00 25.00 H new ATOM 0 HG11 VAL B 18 1.033 -3.777 -19.126 1.00 25.00 H new ATOM 0 HG12 VAL B 18 2.638 -3.526 -19.851 1.00 25.00 H new ATOM 0 HG13 VAL B 18 1.242 -3.901 -20.889 1.00 25.00 H new ATOM 0 HG21 VAL B 18 0.027 -6.044 -19.056 1.00 25.00 H new ATOM 0 HG22 VAL B 18 0.233 -6.257 -20.811 1.00 25.00 H new ATOM 0 HG23 VAL B 18 0.931 -7.443 -19.683 1.00 25.00 H new ATOM 599 N CYS B 19 5.152 -5.396 -19.928 1.00 25.00 N ATOM 600 CA CYS B 19 6.391 -4.625 -19.985 1.00 25.00 C ATOM 601 C CYS B 19 7.203 -5.035 -21.211 1.00 25.00 C ATOM 602 O CYS B 19 7.863 -4.227 -21.826 1.00 25.00 O ATOM 603 CB CYS B 19 7.279 -4.840 -18.756 1.00 25.00 C ATOM 604 SG CYS B 19 6.504 -4.383 -17.181 1.00 25.00 S ATOM 0 H CYS B 19 5.050 -6.022 -19.129 1.00 25.00 H new ATOM 0 HA CYS B 19 6.096 -3.576 -20.028 1.00 25.00 H new ATOM 0 HB2 CYS B 19 7.570 -5.890 -18.713 1.00 25.00 H new ATOM 0 HB3 CYS B 19 8.194 -4.260 -18.878 1.00 25.00 H new ATOM 609 N GLY B 20 7.196 -6.324 -21.545 1.00 25.00 N ATOM 610 CA GLY B 20 7.939 -6.848 -22.694 1.00 25.00 C ATOM 611 C GLY B 20 9.428 -7.046 -22.456 1.00 25.00 C ATOM 612 O GLY B 20 9.985 -8.133 -22.578 1.00 25.00 O ATOM 0 H GLY B 20 6.677 -7.035 -21.029 1.00 25.00 H new ATOM 0 HA2 GLY B 20 7.502 -7.803 -22.986 1.00 25.00 H new ATOM 0 HA3 GLY B 20 7.807 -6.167 -23.535 1.00 25.00 H new ATOM 616 N GLU B 21 10.110 -5.936 -22.217 1.00 25.00 N ATOM 617 CA GLU B 21 11.572 -5.869 -22.113 1.00 25.00 C ATOM 618 C GLU B 21 12.063 -6.262 -20.754 1.00 25.00 C ATOM 619 O GLU B 21 12.971 -5.661 -20.228 1.00 25.00 O ATOM 620 CB GLU B 21 12.032 -4.435 -22.429 1.00 25.00 C ATOM 621 CG GLU B 21 11.515 -3.887 -23.791 1.00 25.00 C ATOM 622 CD GLU B 21 11.959 -2.503 -24.111 1.00 25.00 C ATOM 623 OE1 GLU B 21 12.674 -1.873 -23.283 1.00 25.00 O ATOM 624 OE2 GLU B 21 11.667 -2.114 -25.266 1.00 25.00 O ATOM 0 H GLU B 21 9.657 -5.031 -22.086 1.00 25.00 H new ATOM 0 HA GLU B 21 11.991 -6.576 -22.829 1.00 25.00 H new ATOM 0 HB2 GLU B 21 11.695 -3.773 -21.632 1.00 25.00 H new ATOM 0 HB3 GLU B 21 13.122 -4.406 -22.428 1.00 25.00 H new ATOM 0 HG2 GLU B 21 11.848 -4.554 -24.586 1.00 25.00 H new ATOM 0 HG3 GLU B 21 10.425 -3.913 -23.788 1.00 25.00 H new ATOM 631 N ARG B 22 11.473 -7.326 -20.207 1.00 25.00 N ATOM 632 CA ARG B 22 11.930 -7.983 -18.930 1.00 25.00 C ATOM 633 C ARG B 22 12.095 -7.081 -17.717 1.00 25.00 C ATOM 634 O ARG B 22 12.845 -7.425 -16.787 1.00 25.00 O ATOM 635 CB ARG B 22 13.282 -8.666 -19.197 1.00 25.00 C ATOM 636 CG ARG B 22 13.330 -9.506 -20.416 1.00 25.00 C ATOM 637 CD ARG B 22 14.635 -10.237 -20.570 1.00 25.00 C ATOM 638 NE ARG B 22 14.747 -11.280 -19.538 1.00 25.00 N ATOM 639 CZ ARG B 22 15.773 -12.118 -19.362 1.00 25.00 C ATOM 640 NH1 ARG B 22 16.865 -12.062 -20.114 1.00 25.00 N ATOM 641 NH2 ARG B 22 15.682 -12.986 -18.385 1.00 25.00 N ATOM 0 H ARG B 22 10.658 -7.777 -20.622 1.00 25.00 H new ATOM 0 HA ARG B 22 11.126 -8.671 -18.668 1.00 25.00 H new ATOM 0 HB2 ARG B 22 14.051 -7.898 -19.273 1.00 25.00 H new ATOM 0 HB3 ARG B 22 13.535 -9.286 -18.337 1.00 25.00 H new ATOM 0 HG2 ARG B 22 12.515 -10.229 -20.385 1.00 25.00 H new ATOM 0 HG3 ARG B 22 13.166 -8.878 -21.291 1.00 25.00 H new ATOM 0 HD2 ARG B 22 14.696 -10.686 -21.562 1.00 25.00 H new ATOM 0 HD3 ARG B 22 15.466 -9.537 -20.485 1.00 25.00 H new ATOM 0 HE ARG B 22 13.963 -11.373 -18.892 1.00 25.00 H new ATOM 0 HH11 ARG B 22 16.940 -11.364 -20.854 1.00 25.00 H new ATOM 0 HH12 ARG B 22 17.630 -12.717 -19.952 1.00 25.00 H new ATOM 0 HH21 ARG B 22 14.851 -13.003 -17.794 1.00 25.00 H new ATOM 0 HH22 ARG B 22 16.442 -13.644 -18.215 1.00 25.00 H new ATOM 655 N GLY B 23 11.372 -5.972 -17.697 1.00 25.00 N ATOM 656 CA GLY B 23 11.492 -4.996 -16.602 1.00 25.00 C ATOM 657 C GLY B 23 10.831 -5.373 -15.328 1.00 25.00 C ATOM 658 O GLY B 23 10.054 -4.606 -14.813 1.00 25.00 O ATOM 0 H GLY B 23 10.697 -5.718 -18.418 1.00 25.00 H new ATOM 0 HA2 GLY B 23 12.551 -4.828 -16.405 1.00 25.00 H new ATOM 0 HA3 GLY B 23 11.076 -4.047 -16.939 1.00 25.00 H new ATOM 662 N PHE B 24 11.128 -6.563 -14.785 1.00 25.00 N ATOM 663 CA PHE B 24 10.583 -6.990 -13.507 1.00 25.00 C ATOM 664 C PHE B 24 11.489 -8.082 -12.886 1.00 25.00 C ATOM 665 O PHE B 24 11.602 -8.140 -11.659 1.00 25.00 O ATOM 666 CB PHE B 24 9.206 -7.581 -13.741 1.00 25.00 C ATOM 667 CG PHE B 24 9.191 -8.699 -14.710 1.00 25.00 C ATOM 668 CD1 PHE B 24 9.104 -8.462 -16.097 1.00 25.00 C ATOM 669 CD2 PHE B 24 9.292 -10.022 -14.250 1.00 25.00 C ATOM 670 CE1 PHE B 24 9.143 -9.524 -16.998 1.00 25.00 C ATOM 671 CE2 PHE B 24 9.372 -11.108 -15.142 1.00 25.00 C ATOM 672 CZ PHE B 24 9.280 -10.844 -16.510 1.00 25.00 C ATOM 0 H PHE B 24 11.748 -7.245 -15.222 1.00 25.00 H new ATOM 0 HA PHE B 24 10.528 -6.136 -12.832 1.00 25.00 H new ATOM 0 HB2 PHE B 24 8.805 -7.932 -12.790 1.00 25.00 H new ATOM 0 HB3 PHE B 24 8.540 -6.795 -14.097 1.00 25.00 H new ATOM 0 HD1 PHE B 24 9.006 -7.451 -16.463 1.00 25.00 H new ATOM 0 HD2 PHE B 24 9.309 -10.211 -13.187 1.00 25.00 H new ATOM 0 HE1 PHE B 24 9.069 -9.341 -18.060 1.00 25.00 H new ATOM 0 HE2 PHE B 24 9.501 -12.117 -14.779 1.00 25.00 H new ATOM 0 HZ PHE B 24 9.314 -11.665 -17.210 1.00 25.00 H new ATOM 682 N PHE B 25 12.113 -8.934 -13.708 1.00 25.00 N ATOM 683 CA PHE B 25 13.039 -9.996 -13.271 1.00 25.00 C ATOM 684 C PHE B 25 12.479 -10.975 -12.187 1.00 25.00 C ATOM 685 O PHE B 25 12.623 -10.746 -10.961 1.00 25.00 O ATOM 686 CB PHE B 25 14.376 -9.418 -12.776 1.00 25.00 C ATOM 687 CG PHE B 25 15.504 -10.459 -12.797 1.00 25.00 C ATOM 688 CD1 PHE B 25 16.227 -10.708 -13.967 1.00 25.00 C ATOM 689 CD2 PHE B 25 15.752 -11.258 -11.652 1.00 25.00 C ATOM 690 CE1 PHE B 25 17.216 -11.757 -14.027 1.00 25.00 C ATOM 691 CE2 PHE B 25 16.716 -12.310 -11.715 1.00 25.00 C ATOM 692 CZ PHE B 25 17.451 -12.522 -12.903 1.00 25.00 C ATOM 0 H PHE B 25 11.988 -8.907 -14.720 1.00 25.00 H new ATOM 0 HA PHE B 25 13.186 -10.587 -14.175 1.00 25.00 H new ATOM 0 HB2 PHE B 25 14.656 -8.570 -13.400 1.00 25.00 H new ATOM 0 HB3 PHE B 25 14.252 -9.040 -11.761 1.00 25.00 H new ATOM 0 HD1 PHE B 25 16.042 -10.104 -14.843 1.00 25.00 H new ATOM 0 HD2 PHE B 25 15.213 -11.072 -10.735 1.00 25.00 H new ATOM 0 HE1 PHE B 25 17.765 -11.941 -14.939 1.00 25.00 H new ATOM 0 HE2 PHE B 25 16.883 -12.943 -10.856 1.00 25.00 H new ATOM 0 HZ PHE B 25 18.207 -13.293 -12.932 1.00 25.00 H new