USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 336 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 180:sc= 0 USER MOD Set 1.2: A 43 HIS : no HE2:sc= -14.3! C(o=-14!,f=-18!) USER MOD Set 2.1: A 16 HIS : no HD1:sc= -6.29! C(o=-9.2!,f=-13!) USER MOD Set 2.2: A 36 TYR OH : rot 130:sc= -2.89! USER MOD Set 3.1: A 32 CYS SG : rot -86:sc= -0.387! USER MOD Set 3.2: A 41 CYS SG : rot -117:sc= -7.44! USER MOD Set 4.1: A 11 ASN :FLIP amide:sc= -0.0178 F(o=-1.3,f=0.74) USER MOD Set 4.2: A 14 CYS SG : rot -141:sc= 0.0844! USER MOD Set 4.3: A 30 CYS SG : rot -135:sc= 0.673! USER MOD Set 5.1: A 6 CYS SG : rot 172:sc= 0.137! USER MOD Set 5.2: A 10 MET CE :methyl 143:sc= -0.118 (180deg=-0.0115) USER MOD Set 5.3: A 19 CYS SG : rot -73:sc= -0.297! USER MOD Single : A 1 VAL N :NH3+ 153:sc= -1.18 (180deg=-2.47!) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0.00183 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -0.336 X(o=-0.34,f=-0.0066) USER MOD Single : A 21 TYR OH : rot 38:sc= -2! USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 52:sc= 0.312 USER MOD Single : A 27 GLN : amide:sc= -0.478 K(o=-0.48,f=-4!) USER MOD Single : A 28 ASN : amide:sc= -0.281 X(o=-0.28,f=-0.025) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -9.767 10.904 -7.816 1.00 0.00 N ATOM 2 CA VAL A 1 -8.692 10.054 -7.228 1.00 0.00 C ATOM 3 C VAL A 1 -7.565 10.932 -6.676 1.00 0.00 C ATOM 4 O VAL A 1 -6.650 11.302 -7.386 1.00 0.00 O ATOM 5 CB VAL A 1 -8.186 9.197 -8.388 1.00 0.00 C ATOM 6 CG1 VAL A 1 -9.216 8.113 -8.711 1.00 0.00 C ATOM 7 CG2 VAL A 1 -7.974 10.080 -9.619 1.00 0.00 C ATOM 0 H1 VAL A 1 -10.266 10.370 -8.556 1.00 0.00 H new ATOM 0 H2 VAL A 1 -10.441 11.176 -7.072 1.00 0.00 H new ATOM 0 H3 VAL A 1 -9.345 11.760 -8.230 1.00 0.00 H new ATOM 0 HA VAL A 1 -9.054 9.445 -6.399 1.00 0.00 H new ATOM 0 HB VAL A 1 -7.242 8.729 -8.108 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -8.854 7.502 -9.538 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -9.368 7.483 -7.835 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -10.160 8.580 -8.991 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -7.613 9.470 -10.447 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -8.918 10.548 -9.898 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -7.240 10.852 -9.391 1.00 0.00 H new ATOM 19 N SER A 2 -7.623 11.267 -5.416 1.00 0.00 N ATOM 20 CA SER A 2 -6.554 12.121 -4.821 1.00 0.00 C ATOM 21 C SER A 2 -5.783 11.338 -3.755 1.00 0.00 C ATOM 22 O SER A 2 -6.343 10.882 -2.777 1.00 0.00 O ATOM 23 CB SER A 2 -7.291 13.301 -4.193 1.00 0.00 C ATOM 24 OG SER A 2 -7.370 14.362 -5.136 1.00 0.00 O ATOM 0 H SER A 2 -8.363 10.987 -4.773 1.00 0.00 H new ATOM 0 HA SER A 2 -5.825 12.446 -5.563 1.00 0.00 H new ATOM 0 HB2 SER A 2 -8.292 12.997 -3.885 1.00 0.00 H new ATOM 0 HB3 SER A 2 -6.769 13.635 -3.296 1.00 0.00 H new ATOM 0 HG SER A 2 -7.844 15.121 -4.736 1.00 0.00 H new ATOM 30 N ILE A 3 -4.500 11.176 -3.939 1.00 0.00 N ATOM 31 CA ILE A 3 -3.689 10.422 -2.940 1.00 0.00 C ATOM 32 C ILE A 3 -2.298 11.049 -2.807 1.00 0.00 C ATOM 33 O ILE A 3 -1.807 11.688 -3.715 1.00 0.00 O ATOM 34 CB ILE A 3 -3.588 9.008 -3.507 1.00 0.00 C ATOM 35 CG1 ILE A 3 -2.925 8.098 -2.473 1.00 0.00 C ATOM 36 CG2 ILE A 3 -2.743 9.028 -4.782 1.00 0.00 C ATOM 37 CD1 ILE A 3 -3.842 6.908 -2.179 1.00 0.00 C ATOM 0 H ILE A 3 -3.978 11.534 -4.739 1.00 0.00 H new ATOM 0 HA ILE A 3 -4.137 10.434 -1.946 1.00 0.00 H new ATOM 0 HB ILE A 3 -4.586 8.635 -3.739 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -1.963 7.746 -2.846 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -2.728 8.654 -1.557 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -2.671 8.018 -5.187 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -3.211 9.682 -5.518 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -1.744 9.398 -4.551 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -3.370 6.258 -1.442 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -4.793 7.269 -1.788 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -4.017 6.348 -3.097 1.00 0.00 H new ATOM 49 N THR A 4 -1.660 10.870 -1.682 1.00 0.00 N ATOM 50 CA THR A 4 -0.301 11.457 -1.495 1.00 0.00 C ATOM 51 C THR A 4 0.713 10.357 -1.172 1.00 0.00 C ATOM 52 O THR A 4 0.352 9.253 -0.816 1.00 0.00 O ATOM 53 CB THR A 4 -0.443 12.418 -0.314 1.00 0.00 C ATOM 54 OG1 THR A 4 -1.780 12.898 -0.255 1.00 0.00 O ATOM 55 CG2 THR A 4 0.516 13.595 -0.490 1.00 0.00 C ATOM 0 H THR A 4 -2.020 10.344 -0.886 1.00 0.00 H new ATOM 0 HA THR A 4 0.056 11.963 -2.392 1.00 0.00 H new ATOM 0 HB THR A 4 -0.202 11.894 0.611 1.00 0.00 H new ATOM 0 HG1 THR A 4 -1.874 13.513 0.502 1.00 0.00 H new ATOM 0 HG21 THR A 4 0.412 14.278 0.353 1.00 0.00 H new ATOM 0 HG22 THR A 4 1.541 13.226 -0.534 1.00 0.00 H new ATOM 0 HG23 THR A 4 0.280 14.122 -1.415 1.00 0.00 H new ATOM 63 N LYS A 5 1.979 10.650 -1.293 1.00 0.00 N ATOM 64 CA LYS A 5 3.016 9.622 -0.993 1.00 0.00 C ATOM 65 C LYS A 5 3.636 9.882 0.383 1.00 0.00 C ATOM 66 O LYS A 5 3.440 10.923 0.977 1.00 0.00 O ATOM 67 CB LYS A 5 4.065 9.786 -2.093 1.00 0.00 C ATOM 68 CG LYS A 5 4.044 8.558 -3.006 1.00 0.00 C ATOM 69 CD LYS A 5 5.380 7.820 -2.898 1.00 0.00 C ATOM 70 CE LYS A 5 6.403 8.480 -3.824 1.00 0.00 C ATOM 71 NZ LYS A 5 6.797 7.412 -4.784 1.00 0.00 N ATOM 0 H LYS A 5 2.340 11.557 -1.587 1.00 0.00 H new ATOM 0 HA LYS A 5 2.603 8.613 -0.970 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.862 10.687 -2.672 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.054 9.907 -1.652 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.226 7.895 -2.723 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.866 8.861 -4.038 1.00 0.00 H new ATOM 0 HD2 LYS A 5 5.738 7.842 -1.869 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.252 6.772 -3.168 1.00 0.00 H new ATOM 0 HE2 LYS A 5 5.972 9.337 -4.342 1.00 0.00 H new ATOM 0 HE3 LYS A 5 7.264 8.846 -3.265 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 7.498 7.788 -5.453 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 7.210 6.612 -4.263 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 5.958 7.088 -5.307 1.00 0.00 H new ATOM 85 N CYS A 6 4.384 8.942 0.894 1.00 0.00 N ATOM 86 CA CYS A 6 5.016 9.136 2.231 1.00 0.00 C ATOM 87 C CYS A 6 6.524 9.355 2.077 1.00 0.00 C ATOM 88 O CYS A 6 7.029 9.518 0.985 1.00 0.00 O ATOM 89 CB CYS A 6 4.740 7.840 2.993 1.00 0.00 C ATOM 90 SG CYS A 6 2.954 7.630 3.201 1.00 0.00 S ATOM 0 H CYS A 6 4.585 8.049 0.444 1.00 0.00 H new ATOM 0 HA CYS A 6 4.619 10.008 2.751 1.00 0.00 H new ATOM 0 HB2 CYS A 6 5.156 6.991 2.450 1.00 0.00 H new ATOM 0 HB3 CYS A 6 5.230 7.867 3.967 1.00 0.00 H new ATOM 0 HG CYS A 6 2.710 6.453 3.696 1.00 0.00 H new ATOM 95 N SER A 7 7.244 9.359 3.165 1.00 0.00 N ATOM 96 CA SER A 7 8.719 9.567 3.082 1.00 0.00 C ATOM 97 C SER A 7 9.457 8.325 3.589 1.00 0.00 C ATOM 98 O SER A 7 8.935 7.228 3.565 1.00 0.00 O ATOM 99 CB SER A 7 9.001 10.765 3.989 1.00 0.00 C ATOM 100 OG SER A 7 10.145 11.458 3.508 1.00 0.00 O ATOM 0 H SER A 7 6.876 9.227 4.107 1.00 0.00 H new ATOM 0 HA SER A 7 9.055 9.741 2.060 1.00 0.00 H new ATOM 0 HB2 SER A 7 8.139 11.432 4.009 1.00 0.00 H new ATOM 0 HB3 SER A 7 9.168 10.430 5.013 1.00 0.00 H new ATOM 0 HG SER A 7 10.328 12.228 4.086 1.00 0.00 H new ATOM 106 N SER A 8 10.668 8.488 4.049 1.00 0.00 N ATOM 107 CA SER A 8 11.437 7.316 4.557 1.00 0.00 C ATOM 108 C SER A 8 10.991 6.968 5.980 1.00 0.00 C ATOM 109 O SER A 8 10.257 7.705 6.608 1.00 0.00 O ATOM 110 CB SER A 8 12.896 7.768 4.550 1.00 0.00 C ATOM 111 OG SER A 8 13.542 7.257 3.391 1.00 0.00 O ATOM 0 H SER A 8 11.158 9.382 4.095 1.00 0.00 H new ATOM 0 HA SER A 8 11.283 6.425 3.948 1.00 0.00 H new ATOM 0 HB2 SER A 8 12.951 8.857 4.561 1.00 0.00 H new ATOM 0 HB3 SER A 8 13.402 7.414 5.448 1.00 0.00 H new ATOM 0 HG SER A 8 14.478 7.547 3.383 1.00 0.00 H new ATOM 117 N ASP A 9 11.428 5.850 6.493 1.00 0.00 N ATOM 118 CA ASP A 9 11.028 5.456 7.875 1.00 0.00 C ATOM 119 C ASP A 9 9.503 5.361 7.978 1.00 0.00 C ATOM 120 O ASP A 9 8.946 5.325 9.057 1.00 0.00 O ATOM 121 CB ASP A 9 11.558 6.574 8.774 1.00 0.00 C ATOM 122 CG ASP A 9 12.470 5.977 9.847 1.00 0.00 C ATOM 123 OD1 ASP A 9 12.956 4.877 9.639 1.00 0.00 O ATOM 124 OD2 ASP A 9 12.668 6.630 10.858 1.00 0.00 O ATOM 0 H ASP A 9 12.044 5.192 6.015 1.00 0.00 H new ATOM 0 HA ASP A 9 11.426 4.482 8.158 1.00 0.00 H new ATOM 0 HB2 ASP A 9 12.108 7.304 8.179 1.00 0.00 H new ATOM 0 HB3 ASP A 9 10.728 7.104 9.241 1.00 0.00 H new ATOM 129 N MET A 10 8.824 5.322 6.863 1.00 0.00 N ATOM 130 CA MET A 10 7.336 5.230 6.900 1.00 0.00 C ATOM 131 C MET A 10 6.861 3.996 6.130 1.00 0.00 C ATOM 132 O MET A 10 5.698 3.868 5.799 1.00 0.00 O ATOM 133 CB MET A 10 6.842 6.509 6.223 1.00 0.00 C ATOM 134 CG MET A 10 5.557 6.983 6.903 1.00 0.00 C ATOM 135 SD MET A 10 5.580 8.787 7.044 1.00 0.00 S ATOM 136 CE MET A 10 3.871 9.076 6.523 1.00 0.00 C ATOM 0 H MET A 10 9.235 5.350 5.930 1.00 0.00 H new ATOM 0 HA MET A 10 6.955 5.134 7.917 1.00 0.00 H new ATOM 0 HB2 MET A 10 7.606 7.284 6.285 1.00 0.00 H new ATOM 0 HB3 MET A 10 6.659 6.325 5.164 1.00 0.00 H new ATOM 0 HG2 MET A 10 4.689 6.664 6.327 1.00 0.00 H new ATOM 0 HG3 MET A 10 5.468 6.531 7.891 1.00 0.00 H new ATOM 0 HE1 MET A 10 3.449 9.899 7.100 1.00 0.00 H new ATOM 0 HE2 MET A 10 3.852 9.329 5.463 1.00 0.00 H new ATOM 0 HE3 MET A 10 3.282 8.175 6.692 1.00 0.00 H new ATOM 146 N ASN A 11 7.750 3.087 5.841 1.00 0.00 N ATOM 147 CA ASN A 11 7.350 1.860 5.092 1.00 0.00 C ATOM 148 C ASN A 11 7.840 0.611 5.829 1.00 0.00 C ATOM 149 O ASN A 11 9.026 0.376 5.948 1.00 0.00 O ATOM 150 CB ASN A 11 8.037 1.985 3.732 1.00 0.00 C ATOM 151 CG ASN A 11 7.216 1.245 2.674 1.00 0.00 C ATOM 152 OD1 ASN A 11 6.433 0.268 3.040 1.00 0.00 O flip ATOM 153 ND2 ASN A 11 7.289 1.558 1.503 1.00 0.00 N flip ATOM 0 H ASN A 11 8.738 3.140 6.091 1.00 0.00 H new ATOM 0 HA ASN A 11 6.268 1.768 4.994 1.00 0.00 H new ATOM 0 HB2 ASN A 11 8.138 3.035 3.459 1.00 0.00 H new ATOM 0 HB3 ASN A 11 9.044 1.570 3.782 1.00 0.00 H new ATOM 0 HD21 ASN A 11 7.901 2.322 1.217 1.00 0.00 H new ATOM 0 HD22 ASN A 11 6.738 1.057 0.806 1.00 0.00 H new ATOM 160 N GLY A 12 6.938 -0.191 6.325 1.00 0.00 N ATOM 161 CA GLY A 12 7.359 -1.422 7.054 1.00 0.00 C ATOM 162 C GLY A 12 6.164 -2.366 7.210 1.00 0.00 C ATOM 163 O GLY A 12 6.097 -3.145 8.139 1.00 0.00 O ATOM 0 H GLY A 12 5.930 -0.048 6.258 1.00 0.00 H new ATOM 0 HA2 GLY A 12 8.160 -1.922 6.510 1.00 0.00 H new ATOM 0 HA3 GLY A 12 7.756 -1.158 8.034 1.00 0.00 H new ATOM 167 N TYR A 13 5.221 -2.303 6.310 1.00 0.00 N ATOM 168 CA TYR A 13 4.035 -3.201 6.412 1.00 0.00 C ATOM 169 C TYR A 13 3.775 -3.888 5.069 1.00 0.00 C ATOM 170 O TYR A 13 3.576 -5.085 4.999 1.00 0.00 O ATOM 171 CB TYR A 13 2.869 -2.281 6.777 1.00 0.00 C ATOM 172 CG TYR A 13 1.614 -3.102 6.947 1.00 0.00 C ATOM 173 CD1 TYR A 13 1.555 -4.085 7.941 1.00 0.00 C ATOM 174 CD2 TYR A 13 0.510 -2.877 6.117 1.00 0.00 C ATOM 175 CE1 TYR A 13 0.393 -4.845 8.104 1.00 0.00 C ATOM 176 CE2 TYR A 13 -0.654 -3.638 6.280 1.00 0.00 C ATOM 177 CZ TYR A 13 -0.713 -4.622 7.274 1.00 0.00 C ATOM 178 OH TYR A 13 -1.860 -5.372 7.436 1.00 0.00 O ATOM 0 H TYR A 13 5.220 -1.670 5.510 1.00 0.00 H new ATOM 0 HA TYR A 13 4.178 -3.990 7.151 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.091 -1.742 7.698 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.724 -1.533 5.997 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.407 -4.257 8.582 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.556 -2.117 5.351 1.00 0.00 H new ATOM 0 HE1 TYR A 13 0.348 -5.605 8.870 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.506 -3.466 5.639 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.531 -5.089 6.780 1.00 0.00 H new ATOM 188 N CYS A 14 3.777 -3.138 4.002 1.00 0.00 N ATOM 189 CA CYS A 14 3.532 -3.748 2.662 1.00 0.00 C ATOM 190 C CYS A 14 4.853 -3.897 1.901 1.00 0.00 C ATOM 191 O CYS A 14 5.573 -2.941 1.693 1.00 0.00 O ATOM 192 CB CYS A 14 2.591 -2.778 1.939 1.00 0.00 C ATOM 193 SG CYS A 14 3.296 -1.110 1.940 1.00 0.00 S ATOM 0 H CYS A 14 3.937 -2.131 3.998 1.00 0.00 H new ATOM 0 HA CYS A 14 3.097 -4.744 2.737 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.429 -3.112 0.914 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.618 -2.770 2.429 1.00 0.00 H new ATOM 0 HG CYS A 14 2.349 -0.239 2.126 1.00 0.00 H new ATOM 198 N LEU A 15 5.178 -5.094 1.488 1.00 0.00 N ATOM 199 CA LEU A 15 6.456 -5.307 0.743 1.00 0.00 C ATOM 200 C LEU A 15 6.228 -5.153 -0.763 1.00 0.00 C ATOM 201 O LEU A 15 6.925 -4.418 -1.436 1.00 0.00 O ATOM 202 CB LEU A 15 6.885 -6.745 1.061 1.00 0.00 C ATOM 203 CG LEU A 15 6.786 -7.030 2.566 1.00 0.00 C ATOM 204 CD1 LEU A 15 7.739 -8.171 2.926 1.00 0.00 C ATOM 205 CD2 LEU A 15 7.170 -5.782 3.369 1.00 0.00 C ATOM 0 H LEU A 15 4.616 -5.932 1.634 1.00 0.00 H new ATOM 0 HA LEU A 15 7.214 -4.580 1.034 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.255 -7.446 0.513 1.00 0.00 H new ATOM 0 HB3 LEU A 15 7.909 -6.906 0.724 1.00 0.00 H new ATOM 0 HG LEU A 15 5.760 -7.308 2.808 1.00 0.00 H new ATOM 0 HD11 LEU A 15 7.672 -8.377 3.994 1.00 0.00 H new ATOM 0 HD12 LEU A 15 7.464 -9.065 2.366 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.760 -7.885 2.675 1.00 0.00 H new ATOM 0 HD21 LEU A 15 7.095 -5.998 4.435 1.00 0.00 H new ATOM 0 HD22 LEU A 15 8.193 -5.495 3.128 1.00 0.00 H new ATOM 0 HD23 LEU A 15 6.495 -4.965 3.116 1.00 0.00 H new ATOM 217 N HIS A 16 5.268 -5.854 -1.297 1.00 0.00 N ATOM 218 CA HIS A 16 5.000 -5.766 -2.762 1.00 0.00 C ATOM 219 C HIS A 16 3.831 -4.818 -3.033 1.00 0.00 C ATOM 220 O HIS A 16 2.704 -5.240 -3.198 1.00 0.00 O ATOM 221 CB HIS A 16 4.644 -7.194 -3.187 1.00 0.00 C ATOM 222 CG HIS A 16 5.594 -8.164 -2.537 1.00 0.00 C ATOM 223 ND1 HIS A 16 5.445 -8.570 -1.221 1.00 0.00 N ATOM 224 CD2 HIS A 16 6.716 -8.806 -3.002 1.00 0.00 C ATOM 225 CE1 HIS A 16 6.451 -9.415 -0.940 1.00 0.00 C ATOM 226 NE2 HIS A 16 7.255 -9.596 -1.991 1.00 0.00 N ATOM 0 H HIS A 16 4.655 -6.486 -0.782 1.00 0.00 H new ATOM 0 HA HIS A 16 5.856 -5.377 -3.314 1.00 0.00 H new ATOM 0 HB2 HIS A 16 3.618 -7.425 -2.899 1.00 0.00 H new ATOM 0 HB3 HIS A 16 4.699 -7.286 -4.272 1.00 0.00 H new ATOM 0 HD2 HIS A 16 7.118 -8.712 -4.000 1.00 0.00 H new ATOM 0 HE1 HIS A 16 6.592 -9.890 0.019 1.00 0.00 H new ATOM 0 HE2 HIS A 16 8.085 -10.186 -2.042 1.00 0.00 H new ATOM 234 N GLY A 17 4.088 -3.540 -3.079 1.00 0.00 N ATOM 235 CA GLY A 17 2.988 -2.572 -3.341 1.00 0.00 C ATOM 236 C GLY A 17 3.541 -1.147 -3.312 1.00 0.00 C ATOM 237 O GLY A 17 4.581 -0.861 -3.872 1.00 0.00 O ATOM 0 H GLY A 17 5.011 -3.125 -2.947 1.00 0.00 H new ATOM 0 HA2 GLY A 17 2.533 -2.777 -4.310 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.205 -2.684 -2.591 1.00 0.00 H new ATOM 241 N GLN A 18 2.853 -0.251 -2.661 1.00 0.00 N ATOM 242 CA GLN A 18 3.337 1.159 -2.590 1.00 0.00 C ATOM 243 C GLN A 18 2.674 1.888 -1.418 1.00 0.00 C ATOM 244 O GLN A 18 1.530 1.643 -1.087 1.00 0.00 O ATOM 245 CB GLN A 18 2.926 1.792 -3.923 1.00 0.00 C ATOM 246 CG GLN A 18 1.403 1.938 -3.984 1.00 0.00 C ATOM 247 CD GLN A 18 1.030 2.953 -5.065 1.00 0.00 C ATOM 248 OE1 GLN A 18 0.300 2.640 -5.984 1.00 0.00 O ATOM 249 NE2 GLN A 18 1.503 4.168 -4.994 1.00 0.00 N ATOM 0 H GLN A 18 1.975 -0.433 -2.174 1.00 0.00 H new ATOM 0 HA GLN A 18 4.414 1.217 -2.430 1.00 0.00 H new ATOM 0 HB2 GLN A 18 3.398 2.768 -4.033 1.00 0.00 H new ATOM 0 HB3 GLN A 18 3.274 1.175 -4.751 1.00 0.00 H new ATOM 0 HG2 GLN A 18 0.943 0.974 -4.201 1.00 0.00 H new ATOM 0 HG3 GLN A 18 1.019 2.263 -3.017 1.00 0.00 H new ATOM 0 HE21 GLN A 18 2.116 4.432 -4.223 1.00 0.00 H new ATOM 0 HE22 GLN A 18 1.259 4.853 -5.710 1.00 0.00 H new ATOM 258 N CYS A 19 3.385 2.785 -0.789 1.00 0.00 N ATOM 259 CA CYS A 19 2.799 3.533 0.362 1.00 0.00 C ATOM 260 C CYS A 19 2.101 4.802 -0.137 1.00 0.00 C ATOM 261 O CYS A 19 2.652 5.563 -0.905 1.00 0.00 O ATOM 262 CB CYS A 19 3.989 3.889 1.252 1.00 0.00 C ATOM 263 SG CYS A 19 3.398 4.715 2.749 1.00 0.00 S ATOM 0 H CYS A 19 4.347 3.033 -1.022 1.00 0.00 H new ATOM 0 HA CYS A 19 2.052 2.948 0.899 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.542 2.987 1.516 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.678 4.539 0.713 1.00 0.00 H new ATOM 0 HG CYS A 19 3.020 5.924 2.457 1.00 0.00 H new ATOM 268 N ILE A 20 0.890 5.030 0.294 1.00 0.00 N ATOM 269 CA ILE A 20 0.155 6.247 -0.157 1.00 0.00 C ATOM 270 C ILE A 20 -0.696 6.804 0.991 1.00 0.00 C ATOM 271 O ILE A 20 -0.618 6.345 2.114 1.00 0.00 O ATOM 272 CB ILE A 20 -0.744 5.763 -1.295 1.00 0.00 C ATOM 273 CG1 ILE A 20 -1.516 4.536 -0.830 1.00 0.00 C ATOM 274 CG2 ILE A 20 0.102 5.403 -2.517 1.00 0.00 C ATOM 275 CD1 ILE A 20 -2.613 4.208 -1.844 1.00 0.00 C ATOM 0 H ILE A 20 0.378 4.427 0.938 1.00 0.00 H new ATOM 0 HA ILE A 20 0.828 7.043 -0.474 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.439 6.557 -1.570 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -0.840 3.688 -0.722 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -1.956 4.720 0.150 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -0.548 5.060 -3.321 1.00 0.00 H new ATOM 0 HG22 ILE A 20 0.655 6.282 -2.848 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.803 4.611 -2.254 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -3.166 3.329 -1.511 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -3.294 5.054 -1.929 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -2.162 4.006 -2.815 1.00 0.00 H new ATOM 287 N TYR A 21 -1.511 7.787 0.716 1.00 0.00 N ATOM 288 CA TYR A 21 -2.368 8.371 1.787 1.00 0.00 C ATOM 289 C TYR A 21 -3.741 8.736 1.214 1.00 0.00 C ATOM 290 O TYR A 21 -3.843 9.349 0.170 1.00 0.00 O ATOM 291 CB TYR A 21 -1.623 9.627 2.247 1.00 0.00 C ATOM 292 CG TYR A 21 -2.560 10.518 3.027 1.00 0.00 C ATOM 293 CD1 TYR A 21 -3.340 11.468 2.357 1.00 0.00 C ATOM 294 CD2 TYR A 21 -2.646 10.397 4.419 1.00 0.00 C ATOM 295 CE1 TYR A 21 -4.207 12.297 3.079 1.00 0.00 C ATOM 296 CE2 TYR A 21 -3.515 11.225 5.141 1.00 0.00 C ATOM 297 CZ TYR A 21 -4.295 12.174 4.471 1.00 0.00 C ATOM 298 OH TYR A 21 -5.149 12.991 5.183 1.00 0.00 O ATOM 0 H TYR A 21 -1.620 8.211 -0.205 1.00 0.00 H new ATOM 0 HA TYR A 21 -2.540 7.678 2.610 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.770 9.349 2.866 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -1.229 10.164 1.384 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -3.273 11.561 1.283 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -2.043 9.666 4.936 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -4.808 13.031 2.562 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -3.583 11.131 6.215 1.00 0.00 H new ATOM 0 HH TYR A 21 -5.975 13.125 4.672 1.00 0.00 H new ATOM 308 N LEU A 22 -4.798 8.361 1.883 1.00 0.00 N ATOM 309 CA LEU A 22 -6.158 8.689 1.360 1.00 0.00 C ATOM 310 C LEU A 22 -6.593 10.082 1.825 1.00 0.00 C ATOM 311 O LEU A 22 -6.496 10.417 2.989 1.00 0.00 O ATOM 312 CB LEU A 22 -7.080 7.616 1.939 1.00 0.00 C ATOM 313 CG LEU A 22 -7.365 6.566 0.867 1.00 0.00 C ATOM 314 CD1 LEU A 22 -8.149 7.205 -0.280 1.00 0.00 C ATOM 315 CD2 LEU A 22 -6.043 6.013 0.334 1.00 0.00 C ATOM 0 H LEU A 22 -4.781 7.845 2.763 1.00 0.00 H new ATOM 0 HA LEU A 22 -6.183 8.702 0.270 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -6.614 7.149 2.807 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -8.012 8.066 2.281 1.00 0.00 H new ATOM 0 HG LEU A 22 -7.952 5.756 1.299 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -8.352 6.455 -1.044 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -9.091 7.601 0.099 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -7.564 8.016 -0.714 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -6.244 5.263 -0.431 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -5.457 6.824 -0.098 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -5.484 5.557 1.151 1.00 0.00 H new ATOM 327 N VAL A 23 -7.074 10.897 0.922 1.00 0.00 N ATOM 328 CA VAL A 23 -7.516 12.267 1.316 1.00 0.00 C ATOM 329 C VAL A 23 -8.997 12.262 1.703 1.00 0.00 C ATOM 330 O VAL A 23 -9.448 13.088 2.471 1.00 0.00 O ATOM 331 CB VAL A 23 -7.280 13.140 0.083 1.00 0.00 C ATOM 332 CG1 VAL A 23 -8.357 12.853 -0.964 1.00 0.00 C ATOM 333 CG2 VAL A 23 -7.345 14.613 0.494 1.00 0.00 C ATOM 0 H VAL A 23 -7.179 10.674 -0.068 1.00 0.00 H new ATOM 0 HA VAL A 23 -6.968 12.638 2.182 1.00 0.00 H new ATOM 0 HB VAL A 23 -6.301 12.919 -0.341 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -8.187 13.476 -1.842 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -8.314 11.802 -1.251 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -9.339 13.075 -0.546 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -7.178 15.242 -0.380 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -8.327 14.830 0.915 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -6.577 14.817 1.240 1.00 0.00 H new ATOM 343 N ASP A 24 -9.757 11.327 1.197 1.00 0.00 N ATOM 344 CA ASP A 24 -11.201 11.272 1.565 1.00 0.00 C ATOM 345 C ASP A 24 -11.334 10.642 2.953 1.00 0.00 C ATOM 346 O ASP A 24 -12.404 10.576 3.526 1.00 0.00 O ATOM 347 CB ASP A 24 -11.852 10.384 0.503 1.00 0.00 C ATOM 348 CG ASP A 24 -11.438 10.865 -0.889 1.00 0.00 C ATOM 349 OD1 ASP A 24 -12.048 11.803 -1.375 1.00 0.00 O ATOM 350 OD2 ASP A 24 -10.519 10.287 -1.445 1.00 0.00 O ATOM 0 H ASP A 24 -9.443 10.604 0.550 1.00 0.00 H new ATOM 0 HA ASP A 24 -11.670 12.255 1.600 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -11.549 9.347 0.646 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -12.937 10.416 0.603 1.00 0.00 H new ATOM 355 N MET A 25 -10.235 10.197 3.497 1.00 0.00 N ATOM 356 CA MET A 25 -10.239 9.582 4.849 1.00 0.00 C ATOM 357 C MET A 25 -8.817 9.650 5.405 1.00 0.00 C ATOM 358 O MET A 25 -8.147 8.647 5.531 1.00 0.00 O ATOM 359 CB MET A 25 -10.671 8.131 4.634 1.00 0.00 C ATOM 360 CG MET A 25 -11.684 7.735 5.708 1.00 0.00 C ATOM 361 SD MET A 25 -12.233 6.034 5.424 1.00 0.00 S ATOM 362 CE MET A 25 -13.999 6.390 5.249 1.00 0.00 C ATOM 0 H MET A 25 -9.319 10.236 3.051 1.00 0.00 H new ATOM 0 HA MET A 25 -10.904 10.084 5.552 1.00 0.00 H new ATOM 0 HB2 MET A 25 -11.111 8.015 3.644 1.00 0.00 H new ATOM 0 HB3 MET A 25 -9.804 7.472 4.677 1.00 0.00 H new ATOM 0 HG2 MET A 25 -11.234 7.823 6.697 1.00 0.00 H new ATOM 0 HG3 MET A 25 -12.538 8.412 5.685 1.00 0.00 H new ATOM 0 HE1 MET A 25 -14.541 5.462 5.064 1.00 0.00 H new ATOM 0 HE2 MET A 25 -14.370 6.850 6.165 1.00 0.00 H new ATOM 0 HE3 MET A 25 -14.152 7.072 4.413 1.00 0.00 H new ATOM 372 N SER A 26 -8.356 10.843 5.701 1.00 0.00 N ATOM 373 CA SER A 26 -6.965 11.036 6.221 1.00 0.00 C ATOM 374 C SER A 26 -6.487 9.815 7.007 1.00 0.00 C ATOM 375 O SER A 26 -6.651 9.724 8.208 1.00 0.00 O ATOM 376 CB SER A 26 -7.052 12.262 7.127 1.00 0.00 C ATOM 377 OG SER A 26 -8.141 12.104 8.028 1.00 0.00 O ATOM 0 H SER A 26 -8.894 11.704 5.602 1.00 0.00 H new ATOM 0 HA SER A 26 -6.248 11.169 5.411 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.122 12.386 7.681 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.188 13.162 6.528 1.00 0.00 H new ATOM 0 HG SER A 26 -8.066 11.240 8.484 1.00 0.00 H new ATOM 383 N GLN A 27 -5.895 8.874 6.324 1.00 0.00 N ATOM 384 CA GLN A 27 -5.396 7.647 7.001 1.00 0.00 C ATOM 385 C GLN A 27 -4.351 6.963 6.113 1.00 0.00 C ATOM 386 O GLN A 27 -4.418 7.025 4.899 1.00 0.00 O ATOM 387 CB GLN A 27 -6.633 6.762 7.169 1.00 0.00 C ATOM 388 CG GLN A 27 -6.202 5.315 7.414 1.00 0.00 C ATOM 389 CD GLN A 27 -6.912 4.773 8.655 1.00 0.00 C ATOM 390 OE1 GLN A 27 -7.647 5.487 9.309 1.00 0.00 O ATOM 391 NE2 GLN A 27 -6.726 3.532 9.010 1.00 0.00 N ATOM 0 H GLN A 27 -5.735 8.904 5.317 1.00 0.00 H new ATOM 0 HA GLN A 27 -4.918 7.854 7.958 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -7.236 7.118 8.004 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -7.257 6.820 6.277 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -6.444 4.701 6.547 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -5.122 5.264 7.549 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -6.110 2.932 8.462 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -7.197 3.162 9.835 1.00 0.00 H new ATOM 400 N ASN A 28 -3.389 6.311 6.706 1.00 0.00 N ATOM 401 CA ASN A 28 -2.346 5.625 5.893 1.00 0.00 C ATOM 402 C ASN A 28 -3.000 4.590 4.975 1.00 0.00 C ATOM 403 O ASN A 28 -4.020 4.016 5.300 1.00 0.00 O ATOM 404 CB ASN A 28 -1.432 4.943 6.911 1.00 0.00 C ATOM 405 CG ASN A 28 -0.043 4.746 6.301 1.00 0.00 C ATOM 406 OD1 ASN A 28 0.480 3.650 6.291 1.00 0.00 O ATOM 407 ND2 ASN A 28 0.581 5.771 5.787 1.00 0.00 N ATOM 0 H ASN A 28 -3.280 6.224 7.716 1.00 0.00 H new ATOM 0 HA ASN A 28 -1.794 6.315 5.255 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -1.361 5.549 7.815 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -1.851 3.981 7.204 1.00 0.00 H new ATOM 0 HD21 ASN A 28 1.507 5.651 5.377 1.00 0.00 H new ATOM 0 HD22 ASN A 28 0.142 6.692 5.795 1.00 0.00 H new ATOM 414 N TYR A 29 -2.428 4.352 3.827 1.00 0.00 N ATOM 415 CA TYR A 29 -3.028 3.362 2.890 1.00 0.00 C ATOM 416 C TYR A 29 -1.928 2.625 2.118 1.00 0.00 C ATOM 417 O TYR A 29 -1.209 3.212 1.336 1.00 0.00 O ATOM 418 CB TYR A 29 -3.887 4.204 1.949 1.00 0.00 C ATOM 419 CG TYR A 29 -4.632 3.312 0.985 1.00 0.00 C ATOM 420 CD1 TYR A 29 -3.933 2.577 0.018 1.00 0.00 C ATOM 421 CD2 TYR A 29 -6.028 3.223 1.057 1.00 0.00 C ATOM 422 CE1 TYR A 29 -4.629 1.755 -0.875 1.00 0.00 C ATOM 423 CE2 TYR A 29 -6.724 2.399 0.164 1.00 0.00 C ATOM 424 CZ TYR A 29 -6.025 1.666 -0.802 1.00 0.00 C ATOM 425 OH TYR A 29 -6.711 0.854 -1.682 1.00 0.00 O ATOM 0 H TYR A 29 -1.573 4.800 3.498 1.00 0.00 H new ATOM 0 HA TYR A 29 -3.610 2.595 3.402 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.595 4.800 2.526 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -3.258 4.902 1.397 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -2.857 2.645 -0.038 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -6.568 3.790 1.801 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -4.090 1.189 -1.620 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -7.800 2.329 0.221 1.00 0.00 H new ATOM 0 HH TYR A 29 -7.671 0.906 -1.495 1.00 0.00 H new ATOM 435 N CYS A 30 -1.787 1.345 2.332 1.00 0.00 N ATOM 436 CA CYS A 30 -0.730 0.581 1.606 1.00 0.00 C ATOM 437 C CYS A 30 -1.365 -0.333 0.554 1.00 0.00 C ATOM 438 O CYS A 30 -2.031 -1.296 0.879 1.00 0.00 O ATOM 439 CB CYS A 30 -0.027 -0.254 2.677 1.00 0.00 C ATOM 440 SG CYS A 30 1.362 0.686 3.360 1.00 0.00 S ATOM 0 H CYS A 30 -2.356 0.796 2.976 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.037 1.241 1.084 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.729 -0.514 3.469 1.00 0.00 H new ATOM 0 HB3 CYS A 30 0.330 -1.190 2.247 1.00 0.00 H new ATOM 0 HG CYS A 30 2.406 -0.084 3.447 1.00 0.00 H new ATOM 445 N ARG A 31 -1.162 -0.043 -0.702 1.00 0.00 N ATOM 446 CA ARG A 31 -1.753 -0.905 -1.768 1.00 0.00 C ATOM 447 C ARG A 31 -0.824 -2.086 -2.062 1.00 0.00 C ATOM 448 O ARG A 31 0.277 -1.916 -2.545 1.00 0.00 O ATOM 449 CB ARG A 31 -1.880 0.000 -2.995 1.00 0.00 C ATOM 450 CG ARG A 31 -2.096 -0.859 -4.244 1.00 0.00 C ATOM 451 CD ARG A 31 -3.228 -1.858 -3.991 1.00 0.00 C ATOM 452 NE ARG A 31 -4.473 -1.039 -3.999 1.00 0.00 N ATOM 453 CZ ARG A 31 -5.494 -1.412 -4.720 1.00 0.00 C ATOM 454 NH1 ARG A 31 -6.390 -2.217 -4.218 1.00 0.00 N ATOM 455 NH2 ARG A 31 -5.620 -0.980 -5.946 1.00 0.00 N ATOM 0 H ARG A 31 -0.615 0.750 -1.037 1.00 0.00 H new ATOM 0 HA ARG A 31 -2.717 -1.322 -1.475 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -2.714 0.690 -2.866 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -0.981 0.605 -3.108 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -2.341 -0.225 -5.096 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -1.178 -1.390 -4.496 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -3.256 -2.627 -4.763 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -3.098 -2.369 -3.037 1.00 0.00 H new ATOM 0 HE ARG A 31 -4.527 -0.187 -3.441 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -6.292 -2.555 -3.261 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -7.188 -2.508 -4.783 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -4.920 -0.351 -6.340 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -6.418 -1.272 -6.510 1.00 0.00 H new ATOM 469 N CYS A 32 -1.261 -3.282 -1.773 1.00 0.00 N ATOM 470 CA CYS A 32 -0.398 -4.474 -2.036 1.00 0.00 C ATOM 471 C CYS A 32 -0.456 -4.862 -3.515 1.00 0.00 C ATOM 472 O CYS A 32 -1.188 -4.282 -4.292 1.00 0.00 O ATOM 473 CB CYS A 32 -0.972 -5.595 -1.166 1.00 0.00 C ATOM 474 SG CYS A 32 -0.665 -5.224 0.579 1.00 0.00 S ATOM 0 H CYS A 32 -2.174 -3.487 -1.368 1.00 0.00 H new ATOM 0 HA CYS A 32 0.648 -4.275 -1.801 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.043 -5.696 -1.344 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.513 -6.547 -1.432 1.00 0.00 H new ATOM 0 HG CYS A 32 0.511 -5.664 0.916 1.00 0.00 H new ATOM 479 N GLU A 33 0.313 -5.840 -3.910 1.00 0.00 N ATOM 480 CA GLU A 33 0.306 -6.267 -5.337 1.00 0.00 C ATOM 481 C GLU A 33 -0.882 -7.192 -5.607 1.00 0.00 C ATOM 482 O GLU A 33 -0.972 -8.278 -5.068 1.00 0.00 O ATOM 483 CB GLU A 33 1.626 -7.014 -5.533 1.00 0.00 C ATOM 484 CG GLU A 33 1.559 -7.848 -6.813 1.00 0.00 C ATOM 485 CD GLU A 33 2.886 -8.581 -7.019 1.00 0.00 C ATOM 486 OE1 GLU A 33 3.621 -8.718 -6.054 1.00 0.00 O ATOM 487 OE2 GLU A 33 3.146 -8.992 -8.138 1.00 0.00 O ATOM 0 H GLU A 33 0.947 -6.362 -3.305 1.00 0.00 H new ATOM 0 HA GLU A 33 0.211 -5.423 -6.020 1.00 0.00 H new ATOM 0 HB2 GLU A 33 2.451 -6.305 -5.592 1.00 0.00 H new ATOM 0 HB3 GLU A 33 1.821 -7.659 -4.676 1.00 0.00 H new ATOM 0 HG2 GLU A 33 0.742 -8.566 -6.749 1.00 0.00 H new ATOM 0 HG3 GLU A 33 1.351 -7.204 -7.668 1.00 0.00 H new ATOM 494 N VAL A 34 -1.795 -6.773 -6.439 1.00 0.00 N ATOM 495 CA VAL A 34 -2.974 -7.632 -6.745 1.00 0.00 C ATOM 496 C VAL A 34 -2.507 -9.026 -7.169 1.00 0.00 C ATOM 497 O VAL A 34 -2.013 -9.220 -8.263 1.00 0.00 O ATOM 498 CB VAL A 34 -3.690 -6.928 -7.897 1.00 0.00 C ATOM 499 CG1 VAL A 34 -4.932 -7.729 -8.291 1.00 0.00 C ATOM 500 CG2 VAL A 34 -4.109 -5.524 -7.455 1.00 0.00 C ATOM 0 H VAL A 34 -1.776 -5.874 -6.920 1.00 0.00 H new ATOM 0 HA VAL A 34 -3.629 -7.763 -5.884 1.00 0.00 H new ATOM 0 HB VAL A 34 -3.018 -6.855 -8.752 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -5.443 -7.227 -9.113 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -4.635 -8.730 -8.605 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -5.604 -7.802 -7.436 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -4.620 -5.021 -8.276 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -4.781 -5.597 -6.600 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -3.225 -4.952 -7.173 1.00 0.00 H new ATOM 510 N GLY A 35 -2.656 -9.998 -6.312 1.00 0.00 N ATOM 511 CA GLY A 35 -2.218 -11.378 -6.665 1.00 0.00 C ATOM 512 C GLY A 35 -1.712 -12.090 -5.408 1.00 0.00 C ATOM 513 O GLY A 35 -1.535 -13.292 -5.395 1.00 0.00 O ATOM 0 H GLY A 35 -3.062 -9.896 -5.382 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -3.048 -11.934 -7.102 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -1.429 -11.340 -7.417 1.00 0.00 H new ATOM 517 N TYR A 36 -1.481 -11.358 -4.352 1.00 0.00 N ATOM 518 CA TYR A 36 -0.989 -11.995 -3.096 1.00 0.00 C ATOM 519 C TYR A 36 -2.154 -12.643 -2.349 1.00 0.00 C ATOM 520 O TYR A 36 -3.298 -12.513 -2.740 1.00 0.00 O ATOM 521 CB TYR A 36 -0.394 -10.851 -2.281 1.00 0.00 C ATOM 522 CG TYR A 36 1.106 -10.971 -2.292 1.00 0.00 C ATOM 523 CD1 TYR A 36 1.737 -11.845 -1.402 1.00 0.00 C ATOM 524 CD2 TYR A 36 1.866 -10.216 -3.193 1.00 0.00 C ATOM 525 CE1 TYR A 36 3.129 -11.965 -1.414 1.00 0.00 C ATOM 526 CE2 TYR A 36 3.260 -10.337 -3.204 1.00 0.00 C ATOM 527 CZ TYR A 36 3.892 -11.211 -2.314 1.00 0.00 C ATOM 528 OH TYR A 36 5.266 -11.331 -2.323 1.00 0.00 O ATOM 0 H TYR A 36 -1.611 -10.347 -4.304 1.00 0.00 H new ATOM 0 HA TYR A 36 -0.257 -12.780 -3.285 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -0.698 -9.892 -2.700 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -0.767 -10.884 -1.257 1.00 0.00 H new ATOM 0 HD1 TYR A 36 1.150 -12.426 -0.707 1.00 0.00 H new ATOM 0 HD2 TYR A 36 1.377 -9.541 -3.879 1.00 0.00 H new ATOM 0 HE1 TYR A 36 3.618 -12.641 -0.728 1.00 0.00 H new ATOM 0 HE2 TYR A 36 3.847 -9.756 -3.899 1.00 0.00 H new ATOM 0 HH TYR A 36 5.575 -11.481 -3.241 1.00 0.00 H new ATOM 538 N THR A 37 -1.886 -13.346 -1.280 1.00 0.00 N ATOM 539 CA THR A 37 -3.014 -13.994 -0.540 1.00 0.00 C ATOM 540 C THR A 37 -3.312 -13.256 0.767 1.00 0.00 C ATOM 541 O THR A 37 -4.442 -13.198 1.208 1.00 0.00 O ATOM 542 CB THR A 37 -2.555 -15.424 -0.256 1.00 0.00 C ATOM 543 OG1 THR A 37 -3.356 -15.978 0.778 1.00 0.00 O ATOM 544 CG2 THR A 37 -1.088 -15.427 0.177 1.00 0.00 C ATOM 0 H THR A 37 -0.955 -13.499 -0.892 1.00 0.00 H new ATOM 0 HA THR A 37 -3.934 -13.972 -1.124 1.00 0.00 H new ATOM 0 HB THR A 37 -2.659 -16.021 -1.162 1.00 0.00 H new ATOM 0 HG1 THR A 37 -3.065 -16.896 0.961 1.00 0.00 H new ATOM 0 HG21 THR A 37 -0.770 -16.450 0.377 1.00 0.00 H new ATOM 0 HG22 THR A 37 -0.473 -15.005 -0.618 1.00 0.00 H new ATOM 0 HG23 THR A 37 -0.974 -14.828 1.081 1.00 0.00 H new ATOM 552 N GLY A 38 -2.319 -12.693 1.390 1.00 0.00 N ATOM 553 CA GLY A 38 -2.568 -11.964 2.664 1.00 0.00 C ATOM 554 C GLY A 38 -2.826 -10.488 2.364 1.00 0.00 C ATOM 555 O GLY A 38 -2.454 -9.984 1.323 1.00 0.00 O ATOM 0 H GLY A 38 -1.349 -12.705 1.075 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -3.425 -12.396 3.181 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -1.710 -12.067 3.328 1.00 0.00 H new ATOM 559 N VAL A 39 -3.452 -9.787 3.270 1.00 0.00 N ATOM 560 CA VAL A 39 -3.721 -8.339 3.038 1.00 0.00 C ATOM 561 C VAL A 39 -2.498 -7.518 3.455 1.00 0.00 C ATOM 562 O VAL A 39 -2.611 -6.505 4.114 1.00 0.00 O ATOM 563 CB VAL A 39 -4.919 -8.009 3.927 1.00 0.00 C ATOM 564 CG1 VAL A 39 -4.483 -8.012 5.392 1.00 0.00 C ATOM 565 CG2 VAL A 39 -5.459 -6.624 3.561 1.00 0.00 C ATOM 0 H VAL A 39 -3.789 -10.154 4.160 1.00 0.00 H new ATOM 0 HA VAL A 39 -3.923 -8.112 1.991 1.00 0.00 H new ATOM 0 HB VAL A 39 -5.699 -8.756 3.777 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -5.338 -7.777 6.026 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -4.096 -8.997 5.655 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -3.704 -7.265 5.541 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -6.314 -6.388 4.195 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -4.679 -5.878 3.711 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -5.770 -6.619 2.516 1.00 0.00 H new ATOM 575 N ARG A 40 -1.330 -7.962 3.081 1.00 0.00 N ATOM 576 CA ARG A 40 -0.092 -7.229 3.459 1.00 0.00 C ATOM 577 C ARG A 40 1.055 -7.625 2.517 1.00 0.00 C ATOM 578 O ARG A 40 2.215 -7.560 2.868 1.00 0.00 O ATOM 579 CB ARG A 40 0.175 -7.666 4.900 1.00 0.00 C ATOM 580 CG ARG A 40 1.554 -7.171 5.353 1.00 0.00 C ATOM 581 CD ARG A 40 2.487 -8.354 5.664 1.00 0.00 C ATOM 582 NE ARG A 40 2.032 -9.495 4.814 1.00 0.00 N ATOM 583 CZ ARG A 40 1.842 -10.671 5.350 1.00 0.00 C ATOM 584 NH1 ARG A 40 2.740 -11.175 6.153 1.00 0.00 N ATOM 585 NH2 ARG A 40 0.756 -11.342 5.082 1.00 0.00 N ATOM 0 H ARG A 40 -1.180 -8.805 2.527 1.00 0.00 H new ATOM 0 HA ARG A 40 -0.185 -6.146 3.381 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -0.597 -7.268 5.558 1.00 0.00 H new ATOM 0 HB3 ARG A 40 0.128 -8.752 4.974 1.00 0.00 H new ATOM 0 HG2 ARG A 40 1.996 -6.549 4.574 1.00 0.00 H new ATOM 0 HG3 ARG A 40 1.447 -6.544 6.238 1.00 0.00 H new ATOM 0 HD2 ARG A 40 3.523 -8.097 5.445 1.00 0.00 H new ATOM 0 HD3 ARG A 40 2.440 -8.616 6.721 1.00 0.00 H new ATOM 0 HE ARG A 40 1.870 -9.356 3.817 1.00 0.00 H new ATOM 0 HH11 ARG A 40 3.590 -10.650 6.362 1.00 0.00 H new ATOM 0 HH12 ARG A 40 2.592 -12.093 6.572 1.00 0.00 H new ATOM 0 HH21 ARG A 40 0.055 -10.948 4.454 1.00 0.00 H new ATOM 0 HH22 ARG A 40 0.608 -12.260 5.500 1.00 0.00 H new ATOM 599 N CYS A 41 0.722 -8.024 1.310 1.00 0.00 N ATOM 600 CA CYS A 41 1.760 -8.426 0.303 1.00 0.00 C ATOM 601 C CYS A 41 3.015 -8.977 0.982 1.00 0.00 C ATOM 602 O CYS A 41 3.923 -8.245 1.325 1.00 0.00 O ATOM 603 CB CYS A 41 2.088 -7.157 -0.493 1.00 0.00 C ATOM 604 SG CYS A 41 2.279 -5.742 0.622 1.00 0.00 S ATOM 0 H CYS A 41 -0.239 -8.089 0.975 1.00 0.00 H new ATOM 0 HA CYS A 41 1.389 -9.222 -0.342 1.00 0.00 H new ATOM 0 HB2 CYS A 41 3.005 -7.305 -1.063 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.294 -6.956 -1.213 1.00 0.00 H new ATOM 0 HG CYS A 41 1.363 -4.858 0.362 1.00 0.00 H new ATOM 609 N GLU A 42 3.072 -10.264 1.175 1.00 0.00 N ATOM 610 CA GLU A 42 4.269 -10.871 1.823 1.00 0.00 C ATOM 611 C GLU A 42 4.377 -12.350 1.452 1.00 0.00 C ATOM 612 O GLU A 42 5.456 -12.866 1.237 1.00 0.00 O ATOM 613 CB GLU A 42 4.037 -10.713 3.323 1.00 0.00 C ATOM 614 CG GLU A 42 5.307 -11.103 4.082 1.00 0.00 C ATOM 615 CD GLU A 42 5.311 -12.612 4.328 1.00 0.00 C ATOM 616 OE1 GLU A 42 4.250 -13.209 4.251 1.00 0.00 O ATOM 617 OE2 GLU A 42 6.377 -13.146 4.591 1.00 0.00 O ATOM 0 H GLU A 42 2.340 -10.924 0.912 1.00 0.00 H new ATOM 0 HA GLU A 42 5.195 -10.393 1.503 1.00 0.00 H new ATOM 0 HB2 GLU A 42 3.766 -9.683 3.553 1.00 0.00 H new ATOM 0 HB3 GLU A 42 3.204 -11.340 3.641 1.00 0.00 H new ATOM 0 HG2 GLU A 42 6.189 -10.815 3.509 1.00 0.00 H new ATOM 0 HG3 GLU A 42 5.355 -10.569 5.031 1.00 0.00 H new ATOM 624 N HIS A 43 3.270 -13.041 1.367 1.00 0.00 N ATOM 625 CA HIS A 43 3.336 -14.482 1.001 1.00 0.00 C ATOM 626 C HIS A 43 2.446 -14.787 -0.214 1.00 0.00 C ATOM 627 O HIS A 43 1.268 -14.453 -0.258 1.00 0.00 O ATOM 628 CB HIS A 43 2.868 -15.247 2.241 1.00 0.00 C ATOM 629 CG HIS A 43 1.451 -14.875 2.577 1.00 0.00 C ATOM 630 ND1 HIS A 43 0.423 -15.803 2.551 1.00 0.00 N ATOM 631 CD2 HIS A 43 0.881 -13.692 2.969 1.00 0.00 C ATOM 632 CE1 HIS A 43 -0.703 -15.169 2.919 1.00 0.00 C ATOM 633 NE2 HIS A 43 -0.481 -13.878 3.187 1.00 0.00 N ATOM 0 H HIS A 43 2.334 -12.673 1.534 1.00 0.00 H new ATOM 0 HA HIS A 43 4.345 -14.775 0.713 1.00 0.00 H new ATOM 0 HB2 HIS A 43 2.937 -16.320 2.063 1.00 0.00 H new ATOM 0 HB3 HIS A 43 3.521 -15.021 3.084 1.00 0.00 H new ATOM 0 HD1 HIS A 43 0.506 -16.788 2.299 1.00 0.00 H new ATOM 0 HD2 HIS A 43 1.408 -12.757 3.090 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -1.670 -15.644 2.990 1.00 0.00 H new ATOM 641 N PHE A 44 3.017 -15.429 -1.201 1.00 0.00 N ATOM 642 CA PHE A 44 2.251 -15.785 -2.429 1.00 0.00 C ATOM 643 C PHE A 44 1.695 -17.204 -2.286 1.00 0.00 C ATOM 644 O PHE A 44 2.432 -18.169 -2.243 1.00 0.00 O ATOM 645 CB PHE A 44 3.284 -15.718 -3.558 1.00 0.00 C ATOM 646 CG PHE A 44 2.628 -16.035 -4.881 1.00 0.00 C ATOM 647 CD1 PHE A 44 1.842 -15.070 -5.522 1.00 0.00 C ATOM 648 CD2 PHE A 44 2.810 -17.292 -5.469 1.00 0.00 C ATOM 649 CE1 PHE A 44 1.239 -15.362 -6.752 1.00 0.00 C ATOM 650 CE2 PHE A 44 2.208 -17.585 -6.698 1.00 0.00 C ATOM 651 CZ PHE A 44 1.422 -16.620 -7.339 1.00 0.00 C ATOM 0 H PHE A 44 3.993 -15.724 -1.206 1.00 0.00 H new ATOM 0 HA PHE A 44 1.404 -15.124 -2.614 1.00 0.00 H new ATOM 0 HB2 PHE A 44 3.731 -14.725 -3.594 1.00 0.00 H new ATOM 0 HB3 PHE A 44 4.091 -16.424 -3.365 1.00 0.00 H new ATOM 0 HD1 PHE A 44 1.701 -14.100 -5.068 1.00 0.00 H new ATOM 0 HD2 PHE A 44 3.416 -18.037 -4.974 1.00 0.00 H new ATOM 0 HE1 PHE A 44 0.633 -14.617 -7.247 1.00 0.00 H new ATOM 0 HE2 PHE A 44 2.350 -18.555 -7.152 1.00 0.00 H new ATOM 0 HZ PHE A 44 0.956 -16.846 -8.287 1.00 0.00 H new ATOM 661 N PHE A 45 0.403 -17.336 -2.196 1.00 0.00 N ATOM 662 CA PHE A 45 -0.199 -18.688 -2.035 1.00 0.00 C ATOM 663 C PHE A 45 -0.613 -19.251 -3.404 1.00 0.00 C ATOM 664 O PHE A 45 -0.948 -20.412 -3.533 1.00 0.00 O ATOM 665 CB PHE A 45 -1.398 -18.451 -1.102 1.00 0.00 C ATOM 666 CG PHE A 45 -2.686 -18.975 -1.703 1.00 0.00 C ATOM 667 CD1 PHE A 45 -3.361 -18.228 -2.677 1.00 0.00 C ATOM 668 CD2 PHE A 45 -3.204 -20.205 -1.282 1.00 0.00 C ATOM 669 CE1 PHE A 45 -4.553 -18.712 -3.228 1.00 0.00 C ATOM 670 CE2 PHE A 45 -4.396 -20.690 -1.833 1.00 0.00 C ATOM 671 CZ PHE A 45 -5.070 -19.942 -2.806 1.00 0.00 C ATOM 0 H PHE A 45 -0.264 -16.565 -2.227 1.00 0.00 H new ATOM 0 HA PHE A 45 0.486 -19.427 -1.619 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -1.217 -18.940 -0.145 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -1.498 -17.384 -0.901 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -2.962 -17.279 -3.003 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -2.683 -20.781 -0.531 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -5.074 -18.136 -3.979 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -4.795 -21.640 -1.508 1.00 0.00 H new ATOM 0 HZ PHE A 45 -5.990 -20.315 -3.231 1.00 0.00 H new ATOM 681 N LEU A 46 -0.590 -18.438 -4.424 1.00 0.00 N ATOM 682 CA LEU A 46 -0.980 -18.930 -5.777 1.00 0.00 C ATOM 683 C LEU A 46 0.224 -19.569 -6.475 1.00 0.00 C ATOM 684 O LEU A 46 0.383 -19.344 -7.663 1.00 0.00 O ATOM 685 CB LEU A 46 -1.444 -17.688 -6.540 1.00 0.00 C ATOM 686 CG LEU A 46 -2.787 -17.217 -5.982 1.00 0.00 C ATOM 687 CD1 LEU A 46 -2.879 -15.694 -6.091 1.00 0.00 C ATOM 688 CD2 LEU A 46 -3.923 -17.854 -6.787 1.00 0.00 C ATOM 689 OXT LEU A 46 0.967 -20.270 -5.808 1.00 0.00 O ATOM 0 H LEU A 46 -0.319 -17.456 -4.380 1.00 0.00 H new ATOM 0 HA LEU A 46 -1.760 -19.689 -5.727 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -0.702 -16.894 -6.449 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -1.539 -17.915 -7.602 1.00 0.00 H new ATOM 0 HG LEU A 46 -2.870 -17.512 -4.936 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -3.837 -15.358 -5.693 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -2.069 -15.239 -5.521 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -2.797 -15.398 -7.137 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -4.882 -17.519 -6.391 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -3.839 -17.557 -7.832 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -3.858 -18.939 -6.712 1.00 0.00 H new TER 701 LEU A 46