USER MOD reduce.3.24.130724 H: found=0, std=0, add=332, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 325 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 37 THR OG1 : rot -138:sc= -2.23! USER MOD Set 1.2: A 43 HIS : no HE2:sc= -10.6! C(o=-13!,f=-17!) USER MOD Set 2.1: A 16 HIS : no HD1:sc= -11.7! C(o=-19!,f=-21!) USER MOD Set 2.2: A 36 TYR OH : rot 30:sc= -7.22! USER MOD Set 3.1: A 32 CYS SG : rot -79:sc= -5.13! USER MOD Set 3.2: A 41 CYS SG : rot -118:sc= -8.82! USER MOD Set 4.1: A 6 CYS SG : rot 147:sc= -0.597! USER MOD Set 4.2: A 11 ASN : amide:sc= -0.398 K(o=-2.9,f=-6.2!) USER MOD Set 4.3: A 14 CYS SG : rot -125:sc= -2.08! USER MOD Set 4.4: A 19 CYS SG : rot 31:sc= -0.513! USER MOD Set 4.5: A 30 CYS SG : rot 178:sc= 0.669 USER MOD Single : A 2 SER OG : rot 180:sc= -0.974! USER MOD Single : A 4 THR OG1 : rot 133:sc= 0.554 USER MOD Single : A 5 LYS NZ :NH3+ 161:sc= 0 (180deg=-0.26) USER MOD Single : A 7 SER OG : rot 180:sc= 0.0531 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 MET CE :methyl -118:sc= -2.65 (180deg=-4.43!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -0.59 X(o=-0.59,f=-0.22) USER MOD Single : A 21 TYR OH : rot 39:sc= -1.94! USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 51:sc= 0.296 USER MOD Single : A 27 GLN : amide:sc= -0.0173 K(o=-0.017,f=-1.8!) USER MOD Single : A 28 ASN :FLIP amide:sc= -1.87 F(o=-2.5!,f=-1.9) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 19 N SER A 2 -6.185 13.432 -5.031 1.00 0.00 N ATOM 20 CA SER A 2 -6.582 13.335 -3.596 1.00 0.00 C ATOM 21 C SER A 2 -5.750 12.259 -2.891 1.00 0.00 C ATOM 22 O SER A 2 -6.259 11.479 -2.109 1.00 0.00 O ATOM 23 CB SER A 2 -8.058 12.943 -3.622 1.00 0.00 C ATOM 24 OG SER A 2 -8.854 14.099 -3.388 1.00 0.00 O ATOM 0 HA SER A 2 -6.418 14.267 -3.055 1.00 0.00 H new ATOM 0 HB2 SER A 2 -8.312 12.501 -4.585 1.00 0.00 H new ATOM 0 HB3 SER A 2 -8.259 12.188 -2.862 1.00 0.00 H new ATOM 0 HG SER A 2 -9.802 13.852 -3.406 1.00 0.00 H new ATOM 30 N ILE A 3 -4.475 12.213 -3.161 1.00 0.00 N ATOM 31 CA ILE A 3 -3.607 11.191 -2.509 1.00 0.00 C ATOM 32 C ILE A 3 -2.235 11.790 -2.189 1.00 0.00 C ATOM 33 O ILE A 3 -1.848 12.804 -2.735 1.00 0.00 O ATOM 34 CB ILE A 3 -3.470 10.073 -3.541 1.00 0.00 C ATOM 35 CG1 ILE A 3 -2.735 8.887 -2.911 1.00 0.00 C ATOM 36 CG2 ILE A 3 -2.672 10.586 -4.741 1.00 0.00 C ATOM 37 CD1 ILE A 3 -2.328 7.896 -4.004 1.00 0.00 C ATOM 0 H ILE A 3 -3.995 12.840 -3.806 1.00 0.00 H new ATOM 0 HA ILE A 3 -4.027 10.832 -1.569 1.00 0.00 H new ATOM 0 HB ILE A 3 -4.460 9.756 -3.869 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -1.852 9.236 -2.376 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -3.377 8.395 -2.180 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -2.573 9.790 -5.479 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -3.192 11.433 -5.188 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -1.682 10.901 -4.412 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -1.805 7.052 -3.554 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -3.219 7.537 -4.520 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -1.670 8.392 -4.718 1.00 0.00 H new ATOM 49 N THR A 4 -1.496 11.171 -1.310 1.00 0.00 N ATOM 50 CA THR A 4 -0.148 11.706 -0.963 1.00 0.00 C ATOM 51 C THR A 4 0.832 10.554 -0.718 1.00 0.00 C ATOM 52 O THR A 4 0.437 9.426 -0.498 1.00 0.00 O ATOM 53 CB THR A 4 -0.358 12.513 0.319 1.00 0.00 C ATOM 54 OG1 THR A 4 -1.642 13.121 0.287 1.00 0.00 O ATOM 55 CG2 THR A 4 0.719 13.593 0.426 1.00 0.00 C ATOM 0 H THR A 4 -1.766 10.320 -0.818 1.00 0.00 H new ATOM 0 HA THR A 4 0.272 12.315 -1.763 1.00 0.00 H new ATOM 0 HB THR A 4 -0.290 11.851 1.182 1.00 0.00 H new ATOM 0 HG1 THR A 4 -2.095 12.973 1.143 1.00 0.00 H new ATOM 0 HG21 THR A 4 0.569 14.168 1.340 1.00 0.00 H new ATOM 0 HG22 THR A 4 1.703 13.125 0.450 1.00 0.00 H new ATOM 0 HG23 THR A 4 0.654 14.258 -0.435 1.00 0.00 H new ATOM 63 N LYS A 5 2.107 10.829 -0.755 1.00 0.00 N ATOM 64 CA LYS A 5 3.112 9.750 -0.527 1.00 0.00 C ATOM 65 C LYS A 5 3.385 9.590 0.973 1.00 0.00 C ATOM 66 O LYS A 5 2.999 10.417 1.775 1.00 0.00 O ATOM 67 CB LYS A 5 4.373 10.221 -1.254 1.00 0.00 C ATOM 68 CG LYS A 5 4.347 9.726 -2.702 1.00 0.00 C ATOM 69 CD LYS A 5 5.776 9.460 -3.179 1.00 0.00 C ATOM 70 CE LYS A 5 6.164 10.492 -4.240 1.00 0.00 C ATOM 71 NZ LYS A 5 6.231 11.788 -3.509 1.00 0.00 N ATOM 0 H LYS A 5 2.497 11.754 -0.933 1.00 0.00 H new ATOM 0 HA LYS A 5 2.769 8.782 -0.893 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.432 11.309 -1.232 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.260 9.843 -0.746 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.753 8.815 -2.775 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.871 10.469 -3.342 1.00 0.00 H new ATOM 0 HD2 LYS A 5 6.467 9.512 -2.337 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.851 8.454 -3.591 1.00 0.00 H new ATOM 0 HE2 LYS A 5 7.122 10.247 -4.698 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.428 10.529 -5.043 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 6.787 12.470 -4.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 5.269 12.158 -3.369 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 6.683 11.642 -2.584 1.00 0.00 H new ATOM 85 N CYS A 6 4.049 8.533 1.355 1.00 0.00 N ATOM 86 CA CYS A 6 4.347 8.320 2.801 1.00 0.00 C ATOM 87 C CYS A 6 5.693 8.953 3.163 1.00 0.00 C ATOM 88 O CYS A 6 6.347 9.556 2.336 1.00 0.00 O ATOM 89 CB CYS A 6 4.402 6.803 2.975 1.00 0.00 C ATOM 90 SG CYS A 6 2.796 6.086 2.545 1.00 0.00 S ATOM 0 H CYS A 6 4.398 7.808 0.729 1.00 0.00 H new ATOM 0 HA CYS A 6 3.599 8.777 3.449 1.00 0.00 H new ATOM 0 HB2 CYS A 6 5.182 6.382 2.340 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.659 6.554 4.004 1.00 0.00 H new ATOM 0 HG CYS A 6 2.973 4.914 2.010 1.00 0.00 H new ATOM 95 N SER A 7 6.111 8.823 4.392 1.00 0.00 N ATOM 96 CA SER A 7 7.413 9.420 4.804 1.00 0.00 C ATOM 97 C SER A 7 8.454 8.319 5.029 1.00 0.00 C ATOM 98 O SER A 7 8.381 7.255 4.447 1.00 0.00 O ATOM 99 CB SER A 7 7.117 10.152 6.113 1.00 0.00 C ATOM 100 OG SER A 7 8.078 11.182 6.303 1.00 0.00 O ATOM 0 H SER A 7 5.607 8.329 5.129 1.00 0.00 H new ATOM 0 HA SER A 7 7.818 10.089 4.045 1.00 0.00 H new ATOM 0 HB2 SER A 7 6.113 10.576 6.087 1.00 0.00 H new ATOM 0 HB3 SER A 7 7.146 9.453 6.949 1.00 0.00 H new ATOM 0 HG SER A 7 7.890 11.654 7.141 1.00 0.00 H new ATOM 106 N SER A 8 9.422 8.569 5.867 1.00 0.00 N ATOM 107 CA SER A 8 10.466 7.537 6.128 1.00 0.00 C ATOM 108 C SER A 8 9.997 6.571 7.219 1.00 0.00 C ATOM 109 O SER A 8 8.978 6.776 7.848 1.00 0.00 O ATOM 110 CB SER A 8 11.689 8.323 6.598 1.00 0.00 C ATOM 111 OG SER A 8 12.548 8.560 5.490 1.00 0.00 O ATOM 0 H SER A 8 9.536 9.442 6.382 1.00 0.00 H new ATOM 0 HA SER A 8 10.681 6.936 5.245 1.00 0.00 H new ATOM 0 HB2 SER A 8 11.379 9.269 7.042 1.00 0.00 H new ATOM 0 HB3 SER A 8 12.219 7.766 7.371 1.00 0.00 H new ATOM 0 HG SER A 8 13.333 9.066 5.787 1.00 0.00 H new ATOM 117 N ASP A 9 10.733 5.518 7.448 1.00 0.00 N ATOM 118 CA ASP A 9 10.328 4.539 8.498 1.00 0.00 C ATOM 119 C ASP A 9 8.834 4.228 8.381 1.00 0.00 C ATOM 120 O ASP A 9 8.191 3.849 9.341 1.00 0.00 O ATOM 121 CB ASP A 9 10.630 5.236 9.825 1.00 0.00 C ATOM 122 CG ASP A 9 10.926 4.185 10.896 1.00 0.00 C ATOM 123 OD1 ASP A 9 10.064 3.355 11.138 1.00 0.00 O ATOM 124 OD2 ASP A 9 12.009 4.227 11.456 1.00 0.00 O ATOM 0 H ASP A 9 11.597 5.293 6.954 1.00 0.00 H new ATOM 0 HA ASP A 9 10.857 3.590 8.407 1.00 0.00 H new ATOM 0 HB2 ASP A 9 11.483 5.905 9.711 1.00 0.00 H new ATOM 0 HB3 ASP A 9 9.782 5.850 10.127 1.00 0.00 H new ATOM 129 N MET A 10 8.274 4.386 7.212 1.00 0.00 N ATOM 130 CA MET A 10 6.822 4.099 7.035 1.00 0.00 C ATOM 131 C MET A 10 6.616 3.072 5.918 1.00 0.00 C ATOM 132 O MET A 10 5.502 2.732 5.572 1.00 0.00 O ATOM 133 CB MET A 10 6.198 5.441 6.653 1.00 0.00 C ATOM 134 CG MET A 10 4.945 5.682 7.496 1.00 0.00 C ATOM 135 SD MET A 10 3.841 4.253 7.356 1.00 0.00 S ATOM 136 CE MET A 10 2.355 5.163 6.866 1.00 0.00 C ATOM 0 H MET A 10 8.759 4.701 6.372 1.00 0.00 H new ATOM 0 HA MET A 10 6.371 3.681 7.935 1.00 0.00 H new ATOM 0 HB2 MET A 10 6.916 6.246 6.812 1.00 0.00 H new ATOM 0 HB3 MET A 10 5.942 5.446 5.593 1.00 0.00 H new ATOM 0 HG2 MET A 10 5.220 5.842 8.539 1.00 0.00 H new ATOM 0 HG3 MET A 10 4.435 6.584 7.159 1.00 0.00 H new ATOM 0 HE1 MET A 10 1.579 5.025 7.619 1.00 0.00 H new ATOM 0 HE2 MET A 10 2.590 6.224 6.778 1.00 0.00 H new ATOM 0 HE3 MET A 10 2.000 4.789 5.906 1.00 0.00 H new ATOM 146 N ASN A 11 7.682 2.576 5.352 1.00 0.00 N ATOM 147 CA ASN A 11 7.547 1.572 4.258 1.00 0.00 C ATOM 148 C ASN A 11 7.807 0.162 4.797 1.00 0.00 C ATOM 149 O ASN A 11 8.549 -0.606 4.218 1.00 0.00 O ATOM 150 CB ASN A 11 8.612 1.960 3.231 1.00 0.00 C ATOM 151 CG ASN A 11 8.012 2.933 2.215 1.00 0.00 C ATOM 152 OD1 ASN A 11 6.826 2.902 1.954 1.00 0.00 O ATOM 153 ND2 ASN A 11 8.787 3.803 1.627 1.00 0.00 N ATOM 0 H ASN A 11 8.640 2.822 5.599 1.00 0.00 H new ATOM 0 HA ASN A 11 6.547 1.565 3.825 1.00 0.00 H new ATOM 0 HB2 ASN A 11 9.464 2.420 3.731 1.00 0.00 H new ATOM 0 HB3 ASN A 11 8.983 1.070 2.723 1.00 0.00 H new ATOM 0 HD21 ASN A 11 8.397 4.457 0.948 1.00 0.00 H new ATOM 0 HD22 ASN A 11 9.783 3.829 1.846 1.00 0.00 H new ATOM 160 N GLY A 12 7.202 -0.182 5.900 1.00 0.00 N ATOM 161 CA GLY A 12 7.415 -1.541 6.474 1.00 0.00 C ATOM 162 C GLY A 12 6.077 -2.275 6.561 1.00 0.00 C ATOM 163 O GLY A 12 5.947 -3.269 7.247 1.00 0.00 O ATOM 0 H GLY A 12 6.570 0.419 6.429 1.00 0.00 H new ATOM 0 HA2 GLY A 12 8.111 -2.105 5.853 1.00 0.00 H new ATOM 0 HA3 GLY A 12 7.864 -1.463 7.464 1.00 0.00 H new ATOM 167 N TYR A 13 5.080 -1.795 5.870 1.00 0.00 N ATOM 168 CA TYR A 13 3.750 -2.468 5.914 1.00 0.00 C ATOM 169 C TYR A 13 3.501 -3.236 4.614 1.00 0.00 C ATOM 170 O TYR A 13 3.196 -4.412 4.624 1.00 0.00 O ATOM 171 CB TYR A 13 2.738 -1.333 6.069 1.00 0.00 C ATOM 172 CG TYR A 13 1.339 -1.895 6.004 1.00 0.00 C ATOM 173 CD1 TYR A 13 0.895 -2.775 6.996 1.00 0.00 C ATOM 174 CD2 TYR A 13 0.486 -1.536 4.954 1.00 0.00 C ATOM 175 CE1 TYR A 13 -0.402 -3.298 6.940 1.00 0.00 C ATOM 176 CE2 TYR A 13 -0.812 -2.057 4.896 1.00 0.00 C ATOM 177 CZ TYR A 13 -1.255 -2.938 5.890 1.00 0.00 C ATOM 178 OH TYR A 13 -2.535 -3.454 5.834 1.00 0.00 O ATOM 0 H TYR A 13 5.128 -0.966 5.277 1.00 0.00 H new ATOM 0 HA TYR A 13 3.680 -3.191 6.727 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.892 -0.821 7.019 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.881 -0.593 5.281 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.554 -3.051 7.806 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.829 -0.857 4.188 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.744 -3.978 7.706 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.470 -1.780 4.086 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.995 -3.103 5.043 1.00 0.00 H new ATOM 188 N CYS A 14 3.627 -2.578 3.493 1.00 0.00 N ATOM 189 CA CYS A 14 3.397 -3.272 2.194 1.00 0.00 C ATOM 190 C CYS A 14 4.719 -3.442 1.441 1.00 0.00 C ATOM 191 O CYS A 14 5.370 -2.479 1.086 1.00 0.00 O ATOM 192 CB CYS A 14 2.452 -2.355 1.416 1.00 0.00 C ATOM 193 SG CYS A 14 3.187 -0.707 1.277 1.00 0.00 S ATOM 0 H CYS A 14 3.879 -1.592 3.421 1.00 0.00 H new ATOM 0 HA CYS A 14 2.979 -4.270 2.329 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.265 -2.766 0.424 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.489 -2.294 1.923 1.00 0.00 H new ATOM 0 HG CYS A 14 2.354 0.180 1.734 1.00 0.00 H new ATOM 198 N LEU A 15 5.121 -4.659 1.194 1.00 0.00 N ATOM 199 CA LEU A 15 6.403 -4.885 0.463 1.00 0.00 C ATOM 200 C LEU A 15 6.150 -4.955 -1.047 1.00 0.00 C ATOM 201 O LEU A 15 6.887 -4.397 -1.835 1.00 0.00 O ATOM 202 CB LEU A 15 6.935 -6.229 0.974 1.00 0.00 C ATOM 203 CG LEU A 15 6.968 -6.244 2.508 1.00 0.00 C ATOM 204 CD1 LEU A 15 7.933 -7.331 2.984 1.00 0.00 C ATOM 205 CD2 LEU A 15 7.440 -4.886 3.037 1.00 0.00 C ATOM 0 H LEU A 15 4.620 -5.505 1.465 1.00 0.00 H new ATOM 0 HA LEU A 15 7.113 -4.076 0.633 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.303 -7.039 0.610 1.00 0.00 H new ATOM 0 HB3 LEU A 15 7.936 -6.404 0.581 1.00 0.00 H new ATOM 0 HG LEU A 15 5.965 -6.447 2.883 1.00 0.00 H new ATOM 0 HD11 LEU A 15 7.958 -7.344 4.074 1.00 0.00 H new ATOM 0 HD12 LEU A 15 7.598 -8.301 2.618 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.932 -7.124 2.600 1.00 0.00 H new ATOM 0 HD21 LEU A 15 7.460 -4.907 4.127 1.00 0.00 H new ATOM 0 HD22 LEU A 15 8.441 -4.676 2.660 1.00 0.00 H new ATOM 0 HD23 LEU A 15 6.755 -4.107 2.702 1.00 0.00 H new ATOM 217 N HIS A 16 5.117 -5.643 -1.454 1.00 0.00 N ATOM 218 CA HIS A 16 4.824 -5.757 -2.913 1.00 0.00 C ATOM 219 C HIS A 16 3.592 -4.920 -3.267 1.00 0.00 C ATOM 220 O HIS A 16 2.486 -5.418 -3.328 1.00 0.00 O ATOM 221 CB HIS A 16 4.559 -7.247 -3.148 1.00 0.00 C ATOM 222 CG HIS A 16 5.578 -8.058 -2.394 1.00 0.00 C ATOM 223 ND1 HIS A 16 5.495 -8.250 -1.025 1.00 0.00 N ATOM 224 CD2 HIS A 16 6.714 -8.714 -2.797 1.00 0.00 C ATOM 225 CE1 HIS A 16 6.552 -8.991 -0.654 1.00 0.00 C ATOM 226 NE2 HIS A 16 7.329 -9.303 -1.696 1.00 0.00 N ATOM 0 H HIS A 16 4.464 -6.131 -0.841 1.00 0.00 H new ATOM 0 HA HIS A 16 5.642 -5.391 -3.534 1.00 0.00 H new ATOM 0 HB2 HIS A 16 3.553 -7.506 -2.816 1.00 0.00 H new ATOM 0 HB3 HIS A 16 4.612 -7.474 -4.213 1.00 0.00 H new ATOM 0 HD2 HIS A 16 7.076 -8.765 -3.813 1.00 0.00 H new ATOM 0 HE1 HIS A 16 6.750 -9.297 0.362 1.00 0.00 H new ATOM 0 HE2 HIS A 16 8.187 -9.854 -1.686 1.00 0.00 H new ATOM 234 N GLY A 17 3.779 -3.650 -3.495 1.00 0.00 N ATOM 235 CA GLY A 17 2.625 -2.773 -3.841 1.00 0.00 C ATOM 236 C GLY A 17 3.105 -1.325 -3.951 1.00 0.00 C ATOM 237 O GLY A 17 4.281 -1.062 -4.102 1.00 0.00 O ATOM 0 H GLY A 17 4.684 -3.180 -3.457 1.00 0.00 H new ATOM 0 HA2 GLY A 17 2.180 -3.093 -4.783 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.850 -2.854 -3.079 1.00 0.00 H new ATOM 241 N GLN A 18 2.205 -0.383 -3.874 1.00 0.00 N ATOM 242 CA GLN A 18 2.616 1.048 -3.971 1.00 0.00 C ATOM 243 C GLN A 18 2.185 1.806 -2.713 1.00 0.00 C ATOM 244 O GLN A 18 1.069 1.676 -2.249 1.00 0.00 O ATOM 245 CB GLN A 18 1.887 1.588 -5.201 1.00 0.00 C ATOM 246 CG GLN A 18 2.554 1.049 -6.468 1.00 0.00 C ATOM 247 CD GLN A 18 4.001 1.542 -6.533 1.00 0.00 C ATOM 248 OE1 GLN A 18 4.901 0.782 -6.836 1.00 0.00 O ATOM 249 NE2 GLN A 18 4.266 2.789 -6.259 1.00 0.00 N ATOM 0 H GLN A 18 1.205 -0.541 -3.748 1.00 0.00 H new ATOM 0 HA GLN A 18 3.696 1.164 -4.057 1.00 0.00 H new ATOM 0 HB2 GLN A 18 0.839 1.291 -5.175 1.00 0.00 H new ATOM 0 HB3 GLN A 18 1.910 2.678 -5.201 1.00 0.00 H new ATOM 0 HG2 GLN A 18 2.530 -0.041 -6.469 1.00 0.00 H new ATOM 0 HG3 GLN A 18 2.006 1.381 -7.350 1.00 0.00 H new ATOM 0 HE21 GLN A 18 3.512 3.427 -6.005 1.00 0.00 H new ATOM 0 HE22 GLN A 18 5.228 3.127 -6.299 1.00 0.00 H new ATOM 258 N CYS A 19 3.062 2.595 -2.155 1.00 0.00 N ATOM 259 CA CYS A 19 2.704 3.358 -0.925 1.00 0.00 C ATOM 260 C CYS A 19 2.013 4.672 -1.297 1.00 0.00 C ATOM 261 O CYS A 19 2.387 5.336 -2.243 1.00 0.00 O ATOM 262 CB CYS A 19 4.036 3.630 -0.226 1.00 0.00 C ATOM 263 SG CYS A 19 3.825 3.464 1.563 1.00 0.00 S ATOM 0 H CYS A 19 4.011 2.744 -2.497 1.00 0.00 H new ATOM 0 HA CYS A 19 2.013 2.809 -0.286 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.794 2.931 -0.580 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.389 4.632 -0.470 1.00 0.00 H new ATOM 0 HG CYS A 19 2.906 2.579 1.811 1.00 0.00 H new ATOM 268 N ILE A 20 1.005 5.052 -0.558 1.00 0.00 N ATOM 269 CA ILE A 20 0.288 6.322 -0.868 1.00 0.00 C ATOM 270 C ILE A 20 -0.439 6.835 0.382 1.00 0.00 C ATOM 271 O ILE A 20 -0.216 6.362 1.480 1.00 0.00 O ATOM 272 CB ILE A 20 -0.716 5.952 -1.957 1.00 0.00 C ATOM 273 CG1 ILE A 20 -1.581 4.798 -1.465 1.00 0.00 C ATOM 274 CG2 ILE A 20 0.025 5.525 -3.224 1.00 0.00 C ATOM 275 CD1 ILE A 20 -2.768 4.615 -2.411 1.00 0.00 C ATOM 0 H ILE A 20 0.647 4.537 0.247 1.00 0.00 H new ATOM 0 HA ILE A 20 0.965 7.113 -1.190 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.341 6.816 -2.183 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -0.993 3.881 -1.420 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -1.935 4.999 -0.454 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -0.697 5.262 -3.997 1.00 0.00 H new ATOM 0 HG22 ILE A 20 0.649 6.347 -3.575 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.652 4.661 -3.005 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -3.388 3.790 -2.061 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -3.360 5.530 -2.433 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -2.403 4.394 -3.414 1.00 0.00 H new ATOM 287 N TYR A 21 -1.305 7.799 0.223 1.00 0.00 N ATOM 288 CA TYR A 21 -2.044 8.343 1.401 1.00 0.00 C ATOM 289 C TYR A 21 -3.451 8.783 0.981 1.00 0.00 C ATOM 290 O TYR A 21 -3.644 9.349 -0.077 1.00 0.00 O ATOM 291 CB TYR A 21 -1.212 9.545 1.856 1.00 0.00 C ATOM 292 CG TYR A 21 -2.042 10.439 2.748 1.00 0.00 C ATOM 293 CD1 TYR A 21 -2.830 11.449 2.186 1.00 0.00 C ATOM 294 CD2 TYR A 21 -2.017 10.261 4.137 1.00 0.00 C ATOM 295 CE1 TYR A 21 -3.596 12.282 3.012 1.00 0.00 C ATOM 296 CE2 TYR A 21 -2.782 11.094 4.963 1.00 0.00 C ATOM 297 CZ TYR A 21 -3.571 12.105 4.400 1.00 0.00 C ATOM 298 OH TYR A 21 -4.324 12.927 5.213 1.00 0.00 O ATOM 0 H TYR A 21 -1.533 8.234 -0.671 1.00 0.00 H new ATOM 0 HA TYR A 21 -2.169 7.608 2.196 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.327 9.203 2.392 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -0.863 10.105 0.989 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -2.848 11.587 1.115 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -1.408 9.482 4.571 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -4.206 13.061 2.578 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -2.764 10.957 6.034 1.00 0.00 H new ATOM 0 HH TYR A 21 -5.189 13.104 4.788 1.00 0.00 H new ATOM 308 N LEU A 22 -4.438 8.522 1.797 1.00 0.00 N ATOM 309 CA LEU A 22 -5.831 8.925 1.431 1.00 0.00 C ATOM 310 C LEU A 22 -6.158 10.314 1.988 1.00 0.00 C ATOM 311 O LEU A 22 -5.879 10.618 3.131 1.00 0.00 O ATOM 312 CB LEU A 22 -6.730 7.866 2.069 1.00 0.00 C ATOM 313 CG LEU A 22 -7.207 6.883 0.997 1.00 0.00 C ATOM 314 CD1 LEU A 22 -8.274 7.547 0.128 1.00 0.00 C ATOM 315 CD2 LEU A 22 -6.025 6.465 0.118 1.00 0.00 C ATOM 0 H LEU A 22 -4.343 8.050 2.696 1.00 0.00 H new ATOM 0 HA LEU A 22 -5.968 8.983 0.351 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -6.185 7.333 2.848 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -7.586 8.342 2.547 1.00 0.00 H new ATOM 0 HG LEU A 22 -7.629 6.003 1.482 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -8.611 6.845 -0.634 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -9.119 7.841 0.750 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -7.854 8.430 -0.353 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -6.368 5.765 -0.644 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -5.600 7.346 -0.363 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -5.265 5.986 0.735 1.00 0.00 H new ATOM 327 N VAL A 23 -6.748 11.161 1.186 1.00 0.00 N ATOM 328 CA VAL A 23 -7.094 12.531 1.667 1.00 0.00 C ATOM 329 C VAL A 23 -8.505 12.554 2.264 1.00 0.00 C ATOM 330 O VAL A 23 -8.801 13.341 3.141 1.00 0.00 O ATOM 331 CB VAL A 23 -7.019 13.423 0.430 1.00 0.00 C ATOM 332 CG1 VAL A 23 -8.166 13.076 -0.520 1.00 0.00 C ATOM 333 CG2 VAL A 23 -7.133 14.887 0.860 1.00 0.00 C ATOM 0 H VAL A 23 -7.005 10.963 0.219 1.00 0.00 H new ATOM 0 HA VAL A 23 -6.417 12.868 2.452 1.00 0.00 H new ATOM 0 HB VAL A 23 -6.069 13.265 -0.081 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -8.112 13.713 -1.403 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -8.086 12.031 -0.821 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -9.118 13.236 -0.014 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -7.080 15.530 -0.019 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -8.085 15.044 1.368 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -6.315 15.132 1.538 1.00 0.00 H new ATOM 343 N ASP A 24 -9.378 11.694 1.811 1.00 0.00 N ATOM 344 CA ASP A 24 -10.758 11.677 2.378 1.00 0.00 C ATOM 345 C ASP A 24 -10.730 10.958 3.728 1.00 0.00 C ATOM 346 O ASP A 24 -11.658 11.027 4.510 1.00 0.00 O ATOM 347 CB ASP A 24 -11.605 10.902 1.366 1.00 0.00 C ATOM 348 CG ASP A 24 -11.074 9.473 1.234 1.00 0.00 C ATOM 349 OD1 ASP A 24 -10.118 9.151 1.918 1.00 0.00 O ATOM 350 OD2 ASP A 24 -11.634 8.725 0.449 1.00 0.00 O ATOM 0 H ASP A 24 -9.198 11.007 1.079 1.00 0.00 H new ATOM 0 HA ASP A 24 -11.162 12.676 2.542 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -12.647 10.885 1.687 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -11.578 11.401 0.397 1.00 0.00 H new ATOM 355 N MET A 25 -9.648 10.289 4.005 1.00 0.00 N ATOM 356 CA MET A 25 -9.497 9.573 5.299 1.00 0.00 C ATOM 357 C MET A 25 -8.024 9.631 5.700 1.00 0.00 C ATOM 358 O MET A 25 -7.341 8.630 5.719 1.00 0.00 O ATOM 359 CB MET A 25 -9.931 8.134 5.019 1.00 0.00 C ATOM 360 CG MET A 25 -9.530 7.243 6.197 1.00 0.00 C ATOM 361 SD MET A 25 -11.018 6.561 6.969 1.00 0.00 S ATOM 362 CE MET A 25 -10.751 4.837 6.490 1.00 0.00 C ATOM 0 H MET A 25 -8.848 10.207 3.378 1.00 0.00 H new ATOM 0 HA MET A 25 -10.088 10.004 6.107 1.00 0.00 H new ATOM 0 HB2 MET A 25 -11.009 8.091 4.867 1.00 0.00 H new ATOM 0 HB3 MET A 25 -9.465 7.774 4.102 1.00 0.00 H new ATOM 0 HG2 MET A 25 -8.883 6.436 5.853 1.00 0.00 H new ATOM 0 HG3 MET A 25 -8.960 7.820 6.926 1.00 0.00 H new ATOM 0 HE1 MET A 25 -11.568 4.223 6.870 1.00 0.00 H new ATOM 0 HE2 MET A 25 -10.716 4.763 5.403 1.00 0.00 H new ATOM 0 HE3 MET A 25 -9.808 4.485 6.908 1.00 0.00 H new ATOM 372 N SER A 26 -7.538 10.814 5.981 1.00 0.00 N ATOM 373 CA SER A 26 -6.102 11.001 6.353 1.00 0.00 C ATOM 374 C SER A 26 -5.529 9.769 7.058 1.00 0.00 C ATOM 375 O SER A 26 -5.537 9.666 8.270 1.00 0.00 O ATOM 376 CB SER A 26 -6.093 12.209 7.286 1.00 0.00 C ATOM 377 OG SER A 26 -7.069 12.026 8.302 1.00 0.00 O ATOM 0 H SER A 26 -8.086 11.674 5.968 1.00 0.00 H new ATOM 0 HA SER A 26 -5.480 11.150 5.470 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.106 12.331 7.732 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.303 13.119 6.724 1.00 0.00 H new ATOM 0 HG SER A 26 -6.953 11.144 8.712 1.00 0.00 H new ATOM 383 N GLN A 27 -5.023 8.839 6.297 1.00 0.00 N ATOM 384 CA GLN A 27 -4.435 7.614 6.881 1.00 0.00 C ATOM 385 C GLN A 27 -3.475 6.974 5.880 1.00 0.00 C ATOM 386 O GLN A 27 -3.440 7.336 4.718 1.00 0.00 O ATOM 387 CB GLN A 27 -5.617 6.695 7.154 1.00 0.00 C ATOM 388 CG GLN A 27 -5.508 6.191 8.581 1.00 0.00 C ATOM 389 CD GLN A 27 -6.539 5.088 8.823 1.00 0.00 C ATOM 390 OE1 GLN A 27 -7.077 4.526 7.889 1.00 0.00 O ATOM 391 NE2 GLN A 27 -6.842 4.752 10.048 1.00 0.00 N ATOM 0 H GLN A 27 -4.994 8.882 5.278 1.00 0.00 H new ATOM 0 HA GLN A 27 -3.866 7.817 7.788 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -6.556 7.231 7.011 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -5.617 5.859 6.455 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -4.504 5.809 8.765 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -5.670 7.012 9.279 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -6.391 5.223 10.832 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -7.530 4.019 10.220 1.00 0.00 H new ATOM 400 N ASN A 28 -2.697 6.028 6.319 1.00 0.00 N ATOM 401 CA ASN A 28 -1.736 5.367 5.390 1.00 0.00 C ATOM 402 C ASN A 28 -2.468 4.378 4.482 1.00 0.00 C ATOM 403 O ASN A 28 -3.194 3.517 4.939 1.00 0.00 O ATOM 404 CB ASN A 28 -0.745 4.636 6.297 1.00 0.00 C ATOM 405 CG ASN A 28 -1.499 3.637 7.177 1.00 0.00 C ATOM 406 OD1 ASN A 28 -1.815 2.467 6.692 1.00 0.00 O flip ATOM 407 ND2 ASN A 28 -1.803 3.924 8.318 1.00 0.00 N flip ATOM 0 H ASN A 28 -2.683 5.683 7.279 1.00 0.00 H new ATOM 0 HA ASN A 28 -1.237 6.083 4.737 1.00 0.00 H new ATOM 0 HB2 ASN A 28 0.000 4.116 5.695 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -0.209 5.352 6.919 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -1.556 4.838 8.697 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -2.305 3.251 8.897 1.00 0.00 H new ATOM 414 N TYR A 29 -2.280 4.497 3.198 1.00 0.00 N ATOM 415 CA TYR A 29 -2.959 3.567 2.252 1.00 0.00 C ATOM 416 C TYR A 29 -1.916 2.843 1.398 1.00 0.00 C ATOM 417 O TYR A 29 -1.151 3.459 0.684 1.00 0.00 O ATOM 418 CB TYR A 29 -3.838 4.468 1.390 1.00 0.00 C ATOM 419 CG TYR A 29 -4.662 3.629 0.445 1.00 0.00 C ATOM 420 CD1 TYR A 29 -4.042 2.918 -0.591 1.00 0.00 C ATOM 421 CD2 TYR A 29 -6.052 3.567 0.600 1.00 0.00 C ATOM 422 CE1 TYR A 29 -4.811 2.147 -1.469 1.00 0.00 C ATOM 423 CE2 TYR A 29 -6.820 2.796 -0.277 1.00 0.00 C ATOM 424 CZ TYR A 29 -6.201 2.085 -1.312 1.00 0.00 C ATOM 425 OH TYR A 29 -6.960 1.323 -2.177 1.00 0.00 O ATOM 0 H TYR A 29 -1.684 5.200 2.761 1.00 0.00 H new ATOM 0 HA TYR A 29 -3.541 2.797 2.759 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.492 5.066 2.024 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -3.217 5.164 0.826 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -2.970 2.965 -0.712 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -6.531 4.115 1.398 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -4.333 1.600 -2.268 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -7.892 2.749 -0.156 1.00 0.00 H new ATOM 0 HH TYR A 29 -7.905 1.389 -1.927 1.00 0.00 H new ATOM 435 N CYS A 30 -1.871 1.542 1.470 1.00 0.00 N ATOM 436 CA CYS A 30 -0.866 0.790 0.665 1.00 0.00 C ATOM 437 C CYS A 30 -1.559 -0.245 -0.228 1.00 0.00 C ATOM 438 O CYS A 30 -2.157 -1.189 0.250 1.00 0.00 O ATOM 439 CB CYS A 30 0.024 0.095 1.695 1.00 0.00 C ATOM 440 SG CYS A 30 1.232 1.277 2.342 1.00 0.00 S ATOM 0 H CYS A 30 -2.484 0.968 2.049 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.297 1.445 0.005 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.584 -0.302 2.508 1.00 0.00 H new ATOM 0 HB3 CYS A 30 0.536 -0.751 1.237 1.00 0.00 H new ATOM 0 HG CYS A 30 1.962 0.699 3.250 1.00 0.00 H new ATOM 445 N ARG A 31 -1.474 -0.081 -1.520 1.00 0.00 N ATOM 446 CA ARG A 31 -2.120 -1.063 -2.438 1.00 0.00 C ATOM 447 C ARG A 31 -1.219 -2.291 -2.596 1.00 0.00 C ATOM 448 O ARG A 31 -0.122 -2.203 -3.109 1.00 0.00 O ATOM 449 CB ARG A 31 -2.273 -0.331 -3.774 1.00 0.00 C ATOM 450 CG ARG A 31 -2.576 -1.341 -4.881 1.00 0.00 C ATOM 451 CD ARG A 31 -3.683 -2.288 -4.419 1.00 0.00 C ATOM 452 NE ARG A 31 -4.817 -1.400 -4.044 1.00 0.00 N ATOM 453 CZ ARG A 31 -5.923 -1.425 -4.738 1.00 0.00 C ATOM 454 NH1 ARG A 31 -6.814 -2.351 -4.512 1.00 0.00 N ATOM 455 NH2 ARG A 31 -6.138 -0.523 -5.655 1.00 0.00 N ATOM 0 H ARG A 31 -0.987 0.688 -1.979 1.00 0.00 H new ATOM 0 HA ARG A 31 -3.082 -1.412 -2.062 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -3.076 0.403 -3.708 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -1.359 0.216 -4.007 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -2.883 -0.821 -5.788 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -1.678 -1.907 -5.127 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -3.968 -2.979 -5.212 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -3.358 -2.892 -3.572 1.00 0.00 H new ATOM 0 HE ARG A 31 -4.730 -0.772 -3.245 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -6.647 -3.055 -3.793 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -7.678 -2.371 -5.054 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -5.442 0.202 -5.830 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -7.002 -0.543 -6.197 1.00 0.00 H new ATOM 469 N CYS A 32 -1.670 -3.433 -2.155 1.00 0.00 N ATOM 470 CA CYS A 32 -0.829 -4.662 -2.277 1.00 0.00 C ATOM 471 C CYS A 32 -0.910 -5.228 -3.695 1.00 0.00 C ATOM 472 O CYS A 32 -1.730 -4.820 -4.493 1.00 0.00 O ATOM 473 CB CYS A 32 -1.409 -5.659 -1.269 1.00 0.00 C ATOM 474 SG CYS A 32 -1.037 -5.099 0.413 1.00 0.00 S ATOM 0 H CYS A 32 -2.581 -3.570 -1.717 1.00 0.00 H new ATOM 0 HA CYS A 32 0.222 -4.452 -2.079 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.487 -5.745 -1.405 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.986 -6.650 -1.436 1.00 0.00 H new ATOM 0 HG CYS A 32 0.194 -5.397 0.707 1.00 0.00 H new ATOM 479 N GLU A 33 -0.059 -6.165 -4.013 1.00 0.00 N ATOM 480 CA GLU A 33 -0.079 -6.760 -5.379 1.00 0.00 C ATOM 481 C GLU A 33 -1.196 -7.802 -5.486 1.00 0.00 C ATOM 482 O GLU A 33 -1.173 -8.825 -4.828 1.00 0.00 O ATOM 483 CB GLU A 33 1.291 -7.417 -5.542 1.00 0.00 C ATOM 484 CG GLU A 33 1.253 -8.397 -6.716 1.00 0.00 C ATOM 485 CD GLU A 33 2.667 -8.897 -7.011 1.00 0.00 C ATOM 486 OE1 GLU A 33 3.074 -9.866 -6.391 1.00 0.00 O ATOM 487 OE2 GLU A 33 3.320 -8.303 -7.853 1.00 0.00 O ATOM 0 H GLU A 33 0.650 -6.544 -3.385 1.00 0.00 H new ATOM 0 HA GLU A 33 -0.268 -6.016 -6.153 1.00 0.00 H new ATOM 0 HB2 GLU A 33 2.052 -6.656 -5.715 1.00 0.00 H new ATOM 0 HB3 GLU A 33 1.566 -7.941 -4.626 1.00 0.00 H new ATOM 0 HG2 GLU A 33 0.601 -9.238 -6.480 1.00 0.00 H new ATOM 0 HG3 GLU A 33 0.838 -7.909 -7.597 1.00 0.00 H new ATOM 494 N VAL A 34 -2.170 -7.551 -6.316 1.00 0.00 N ATOM 495 CA VAL A 34 -3.284 -8.528 -6.470 1.00 0.00 C ATOM 496 C VAL A 34 -2.720 -9.904 -6.824 1.00 0.00 C ATOM 497 O VAL A 34 -2.212 -10.119 -7.905 1.00 0.00 O ATOM 498 CB VAL A 34 -4.135 -7.983 -7.616 1.00 0.00 C ATOM 499 CG1 VAL A 34 -5.392 -8.842 -7.769 1.00 0.00 C ATOM 500 CG2 VAL A 34 -4.541 -6.540 -7.310 1.00 0.00 C ATOM 0 H VAL A 34 -2.243 -6.713 -6.893 1.00 0.00 H new ATOM 0 HA VAL A 34 -3.866 -8.645 -5.556 1.00 0.00 H new ATOM 0 HB VAL A 34 -3.559 -8.010 -8.541 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -6.000 -8.454 -8.586 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -5.105 -9.871 -7.986 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -5.967 -8.813 -6.844 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -5.148 -6.152 -8.128 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -5.118 -6.513 -6.385 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -3.647 -5.926 -7.199 1.00 0.00 H new ATOM 510 N GLY A 35 -2.799 -10.836 -5.916 1.00 0.00 N ATOM 511 CA GLY A 35 -2.262 -12.195 -6.197 1.00 0.00 C ATOM 512 C GLY A 35 -1.537 -12.720 -4.957 1.00 0.00 C ATOM 513 O GLY A 35 -1.143 -13.869 -4.896 1.00 0.00 O ATOM 0 H GLY A 35 -3.212 -10.715 -4.991 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -3.073 -12.869 -6.470 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -1.578 -12.160 -7.045 1.00 0.00 H new ATOM 517 N TYR A 36 -1.356 -11.890 -3.965 1.00 0.00 N ATOM 518 CA TYR A 36 -0.657 -12.348 -2.732 1.00 0.00 C ATOM 519 C TYR A 36 -1.621 -13.147 -1.853 1.00 0.00 C ATOM 520 O TYR A 36 -2.786 -13.287 -2.170 1.00 0.00 O ATOM 521 CB TYR A 36 -0.217 -11.065 -2.026 1.00 0.00 C ATOM 522 CG TYR A 36 1.287 -10.989 -2.038 1.00 0.00 C ATOM 523 CD1 TYR A 36 2.018 -11.570 -0.998 1.00 0.00 C ATOM 524 CD2 TYR A 36 1.953 -10.352 -3.092 1.00 0.00 C ATOM 525 CE1 TYR A 36 3.415 -11.517 -1.012 1.00 0.00 C ATOM 526 CE2 TYR A 36 3.351 -10.295 -3.104 1.00 0.00 C ATOM 527 CZ TYR A 36 4.082 -10.879 -2.063 1.00 0.00 C ATOM 528 OH TYR A 36 5.460 -10.830 -2.075 1.00 0.00 O ATOM 0 H TYR A 36 -1.662 -10.917 -3.956 1.00 0.00 H new ATOM 0 HA TYR A 36 0.190 -12.999 -2.949 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -0.642 -10.195 -2.527 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -0.586 -11.054 -1.000 1.00 0.00 H new ATOM 0 HD1 TYR A 36 1.504 -12.060 -0.184 1.00 0.00 H new ATOM 0 HD2 TYR A 36 1.388 -9.905 -3.896 1.00 0.00 H new ATOM 0 HE1 TYR A 36 3.980 -11.969 -0.210 1.00 0.00 H new ATOM 0 HE2 TYR A 36 3.865 -9.801 -3.915 1.00 0.00 H new ATOM 0 HH TYR A 36 5.819 -11.621 -1.622 1.00 0.00 H new ATOM 538 N THR A 37 -1.156 -13.677 -0.752 1.00 0.00 N ATOM 539 CA THR A 37 -2.081 -14.465 0.123 1.00 0.00 C ATOM 540 C THR A 37 -2.344 -13.708 1.428 1.00 0.00 C ATOM 541 O THR A 37 -2.597 -14.290 2.463 1.00 0.00 O ATOM 542 CB THR A 37 -1.397 -15.821 0.388 1.00 0.00 C ATOM 543 OG1 THR A 37 -1.694 -16.256 1.705 1.00 0.00 O ATOM 544 CG2 THR A 37 0.122 -15.715 0.224 1.00 0.00 C ATOM 0 H THR A 37 -0.194 -13.602 -0.423 1.00 0.00 H new ATOM 0 HA THR A 37 -3.048 -14.618 -0.355 1.00 0.00 H new ATOM 0 HB THR A 37 -1.776 -16.539 -0.339 1.00 0.00 H new ATOM 0 HG1 THR A 37 -0.887 -16.631 2.115 1.00 0.00 H new ATOM 0 HG21 THR A 37 0.577 -16.686 0.417 1.00 0.00 H new ATOM 0 HG22 THR A 37 0.357 -15.400 -0.793 1.00 0.00 H new ATOM 0 HG23 THR A 37 0.514 -14.984 0.931 1.00 0.00 H new ATOM 552 N GLY A 38 -2.301 -12.409 1.377 1.00 0.00 N ATOM 553 CA GLY A 38 -2.560 -11.606 2.603 1.00 0.00 C ATOM 554 C GLY A 38 -2.941 -10.179 2.205 1.00 0.00 C ATOM 555 O GLY A 38 -2.589 -9.708 1.141 1.00 0.00 O ATOM 0 H GLY A 38 -2.097 -11.866 0.538 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -3.362 -12.059 3.185 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -1.674 -11.594 3.237 1.00 0.00 H new ATOM 559 N VAL A 39 -3.651 -9.484 3.051 1.00 0.00 N ATOM 560 CA VAL A 39 -4.043 -8.083 2.720 1.00 0.00 C ATOM 561 C VAL A 39 -2.916 -7.128 3.113 1.00 0.00 C ATOM 562 O VAL A 39 -3.140 -6.090 3.702 1.00 0.00 O ATOM 563 CB VAL A 39 -5.294 -7.813 3.555 1.00 0.00 C ATOM 564 CG1 VAL A 39 -4.945 -7.885 5.042 1.00 0.00 C ATOM 565 CG2 VAL A 39 -5.834 -6.418 3.227 1.00 0.00 C ATOM 0 H VAL A 39 -3.977 -9.824 3.956 1.00 0.00 H new ATOM 0 HA VAL A 39 -4.231 -7.940 1.656 1.00 0.00 H new ATOM 0 HB VAL A 39 -6.051 -8.562 3.324 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -5.839 -7.692 5.635 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -4.560 -8.877 5.278 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -4.187 -7.137 5.274 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -6.726 -6.224 3.822 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -5.075 -5.671 3.457 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -6.086 -6.365 2.168 1.00 0.00 H new ATOM 575 N ARG A 40 -1.702 -7.485 2.800 1.00 0.00 N ATOM 576 CA ARG A 40 -0.548 -6.617 3.160 1.00 0.00 C ATOM 577 C ARG A 40 0.666 -6.973 2.289 1.00 0.00 C ATOM 578 O ARG A 40 1.795 -6.696 2.639 1.00 0.00 O ATOM 579 CB ARG A 40 -0.294 -6.932 4.634 1.00 0.00 C ATOM 580 CG ARG A 40 0.946 -6.177 5.128 1.00 0.00 C ATOM 581 CD ARG A 40 1.969 -7.151 5.733 1.00 0.00 C ATOM 582 NE ARG A 40 1.834 -8.428 4.973 1.00 0.00 N ATOM 583 CZ ARG A 40 1.755 -9.561 5.618 1.00 0.00 C ATOM 584 NH1 ARG A 40 2.567 -9.805 6.611 1.00 0.00 N ATOM 585 NH2 ARG A 40 0.868 -10.452 5.268 1.00 0.00 N ATOM 0 H ARG A 40 -1.459 -8.345 2.308 1.00 0.00 H new ATOM 0 HA ARG A 40 -0.736 -5.556 2.999 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.162 -6.650 5.229 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -0.153 -8.005 4.766 1.00 0.00 H new ATOM 0 HG2 ARG A 40 1.400 -5.632 4.300 1.00 0.00 H new ATOM 0 HG3 ARG A 40 0.655 -5.438 5.874 1.00 0.00 H new ATOM 0 HD2 ARG A 40 2.981 -6.754 5.649 1.00 0.00 H new ATOM 0 HD3 ARG A 40 1.776 -7.308 6.794 1.00 0.00 H new ATOM 0 HE ARG A 40 1.804 -8.416 3.954 1.00 0.00 H new ATOM 0 HH11 ARG A 40 3.263 -9.111 6.883 1.00 0.00 H new ATOM 0 HH12 ARG A 40 2.505 -10.690 7.115 1.00 0.00 H new ATOM 0 HH21 ARG A 40 0.236 -10.264 4.490 1.00 0.00 H new ATOM 0 HH22 ARG A 40 0.807 -11.337 5.772 1.00 0.00 H new ATOM 599 N CYS A 41 0.428 -7.576 1.148 1.00 0.00 N ATOM 600 CA CYS A 41 1.545 -7.958 0.222 1.00 0.00 C ATOM 601 C CYS A 41 2.833 -8.251 0.994 1.00 0.00 C ATOM 602 O CYS A 41 3.637 -7.372 1.236 1.00 0.00 O ATOM 603 CB CYS A 41 1.741 -6.753 -0.706 1.00 0.00 C ATOM 604 SG CYS A 41 1.948 -5.243 0.271 1.00 0.00 S ATOM 0 H CYS A 41 -0.504 -7.823 0.814 1.00 0.00 H new ATOM 0 HA CYS A 41 1.304 -8.866 -0.331 1.00 0.00 H new ATOM 0 HB2 CYS A 41 2.615 -6.909 -1.338 1.00 0.00 H new ATOM 0 HB3 CYS A 41 0.882 -6.651 -1.369 1.00 0.00 H new ATOM 0 HG CYS A 41 0.979 -4.418 0.005 1.00 0.00 H new ATOM 609 N GLU A 42 3.038 -9.479 1.383 1.00 0.00 N ATOM 610 CA GLU A 42 4.278 -9.820 2.138 1.00 0.00 C ATOM 611 C GLU A 42 4.667 -11.279 1.894 1.00 0.00 C ATOM 612 O GLU A 42 5.818 -11.589 1.657 1.00 0.00 O ATOM 613 CB GLU A 42 3.923 -9.603 3.605 1.00 0.00 C ATOM 614 CG GLU A 42 5.132 -9.940 4.480 1.00 0.00 C ATOM 615 CD GLU A 42 5.168 -11.446 4.743 1.00 0.00 C ATOM 616 OE1 GLU A 42 4.318 -11.919 5.479 1.00 0.00 O ATOM 617 OE2 GLU A 42 6.044 -12.101 4.203 1.00 0.00 O ATOM 0 H GLU A 42 2.404 -10.259 1.212 1.00 0.00 H new ATOM 0 HA GLU A 42 5.126 -9.210 1.828 1.00 0.00 H new ATOM 0 HB2 GLU A 42 3.621 -8.568 3.767 1.00 0.00 H new ATOM 0 HB3 GLU A 42 3.075 -10.230 3.881 1.00 0.00 H new ATOM 0 HG2 GLU A 42 6.051 -9.624 3.986 1.00 0.00 H new ATOM 0 HG3 GLU A 42 5.074 -9.397 5.423 1.00 0.00 H new ATOM 624 N HIS A 43 3.723 -12.181 1.948 1.00 0.00 N ATOM 625 CA HIS A 43 4.066 -13.609 1.713 1.00 0.00 C ATOM 626 C HIS A 43 3.333 -14.150 0.477 1.00 0.00 C ATOM 627 O HIS A 43 2.135 -13.990 0.309 1.00 0.00 O ATOM 628 CB HIS A 43 3.683 -14.334 3.013 1.00 0.00 C ATOM 629 CG HIS A 43 2.306 -14.933 2.944 1.00 0.00 C ATOM 630 ND1 HIS A 43 1.182 -14.250 3.381 1.00 0.00 N ATOM 631 CD2 HIS A 43 1.868 -16.176 2.567 1.00 0.00 C ATOM 632 CE1 HIS A 43 0.132 -15.084 3.265 1.00 0.00 C ATOM 633 NE2 HIS A 43 0.494 -16.272 2.774 1.00 0.00 N ATOM 0 H HIS A 43 2.740 -11.991 2.143 1.00 0.00 H new ATOM 0 HA HIS A 43 5.123 -13.759 1.493 1.00 0.00 H new ATOM 0 HB2 HIS A 43 4.410 -15.120 3.216 1.00 0.00 H new ATOM 0 HB3 HIS A 43 3.731 -13.633 3.846 1.00 0.00 H new ATOM 0 HD1 HIS A 43 1.155 -13.291 3.727 1.00 0.00 H new ATOM 0 HD2 HIS A 43 2.493 -16.962 2.170 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -0.881 -14.824 3.536 1.00 0.00 H new ATOM 641 N PHE A 44 4.075 -14.769 -0.405 1.00 0.00 N ATOM 642 CA PHE A 44 3.491 -15.318 -1.662 1.00 0.00 C ATOM 643 C PHE A 44 2.965 -16.736 -1.419 1.00 0.00 C ATOM 644 O PHE A 44 3.670 -17.598 -0.934 1.00 0.00 O ATOM 645 CB PHE A 44 4.674 -15.319 -2.637 1.00 0.00 C ATOM 646 CG PHE A 44 4.223 -15.543 -4.067 1.00 0.00 C ATOM 647 CD1 PHE A 44 3.217 -14.748 -4.637 1.00 0.00 C ATOM 648 CD2 PHE A 44 4.840 -16.538 -4.836 1.00 0.00 C ATOM 649 CE1 PHE A 44 2.833 -14.949 -5.968 1.00 0.00 C ATOM 650 CE2 PHE A 44 4.453 -16.740 -6.167 1.00 0.00 C ATOM 651 CZ PHE A 44 3.451 -15.944 -6.733 1.00 0.00 C ATOM 0 H PHE A 44 5.079 -14.919 -0.303 1.00 0.00 H new ATOM 0 HA PHE A 44 2.646 -14.743 -2.039 1.00 0.00 H new ATOM 0 HB2 PHE A 44 5.204 -14.369 -2.567 1.00 0.00 H new ATOM 0 HB3 PHE A 44 5.380 -16.099 -2.352 1.00 0.00 H new ATOM 0 HD1 PHE A 44 2.738 -13.980 -4.048 1.00 0.00 H new ATOM 0 HD2 PHE A 44 5.616 -17.151 -4.402 1.00 0.00 H new ATOM 0 HE1 PHE A 44 2.059 -14.335 -6.405 1.00 0.00 H new ATOM 0 HE2 PHE A 44 4.928 -17.510 -6.756 1.00 0.00 H new ATOM 0 HZ PHE A 44 3.155 -16.098 -7.760 1.00 0.00 H new ATOM 661 N PHE A 45 1.727 -16.975 -1.748 1.00 0.00 N ATOM 662 CA PHE A 45 1.140 -18.327 -1.534 1.00 0.00 C ATOM 663 C PHE A 45 1.470 -19.236 -2.726 1.00 0.00 C ATOM 664 O PHE A 45 1.046 -20.373 -2.790 1.00 0.00 O ATOM 665 CB PHE A 45 -0.372 -18.059 -1.404 1.00 0.00 C ATOM 666 CG PHE A 45 -1.170 -18.900 -2.382 1.00 0.00 C ATOM 667 CD1 PHE A 45 -1.429 -20.247 -2.101 1.00 0.00 C ATOM 668 CD2 PHE A 45 -1.646 -18.328 -3.568 1.00 0.00 C ATOM 669 CE1 PHE A 45 -2.164 -21.022 -3.007 1.00 0.00 C ATOM 670 CE2 PHE A 45 -2.382 -19.103 -4.473 1.00 0.00 C ATOM 671 CZ PHE A 45 -2.640 -20.449 -4.193 1.00 0.00 C ATOM 0 H PHE A 45 1.093 -16.289 -2.158 1.00 0.00 H new ATOM 0 HA PHE A 45 1.531 -18.841 -0.656 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -0.695 -18.277 -0.386 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -0.572 -17.003 -1.583 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -1.062 -20.688 -1.186 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -1.446 -17.289 -3.785 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -2.364 -22.061 -2.791 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -2.750 -18.661 -5.387 1.00 0.00 H new ATOM 0 HZ PHE A 45 -3.207 -21.047 -4.892 1.00 0.00 H new ATOM 681 N LEU A 46 2.215 -18.738 -3.670 1.00 0.00 N ATOM 682 CA LEU A 46 2.562 -19.565 -4.858 1.00 0.00 C ATOM 683 C LEU A 46 4.079 -19.750 -4.952 1.00 0.00 C ATOM 684 O LEU A 46 4.538 -20.196 -5.991 1.00 0.00 O ATOM 685 CB LEU A 46 2.043 -18.756 -6.044 1.00 0.00 C ATOM 686 CG LEU A 46 0.526 -18.911 -6.150 1.00 0.00 C ATOM 687 CD1 LEU A 46 -0.093 -17.572 -6.555 1.00 0.00 C ATOM 688 CD2 LEU A 46 0.190 -19.967 -7.205 1.00 0.00 C ATOM 689 OXT LEU A 46 4.755 -19.440 -3.985 1.00 0.00 O ATOM 0 H LEU A 46 2.599 -17.793 -3.671 1.00 0.00 H new ATOM 0 HA LEU A 46 2.129 -20.565 -4.816 1.00 0.00 H new ATOM 0 HB2 LEU A 46 2.303 -17.705 -5.921 1.00 0.00 H new ATOM 0 HB3 LEU A 46 2.518 -19.096 -6.964 1.00 0.00 H new ATOM 0 HG LEU A 46 0.125 -19.223 -5.186 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -1.175 -17.680 -6.631 1.00 0.00 H new ATOM 0 HD12 LEU A 46 0.145 -16.819 -5.803 1.00 0.00 H new ATOM 0 HD13 LEU A 46 0.310 -17.262 -7.519 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -0.892 -20.076 -7.279 1.00 0.00 H new ATOM 0 HD22 LEU A 46 0.590 -19.657 -8.170 1.00 0.00 H new ATOM 0 HD23 LEU A 46 0.632 -20.921 -6.918 1.00 0.00 H new