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 -156:sc= -2.35! USER MOD Set 1.2: A 43 HIS : no HE2:sc= -10.1! C(o=-12!,f=-17!) USER MOD Set 2.1: A 16 HIS : no HD1:sc= -10.7! C(o=-17!,f=-19!) USER MOD Set 2.2: A 36 TYR OH : rot 30:sc= -5.85! USER MOD Set 3.1: A 32 CYS SG : rot -78:sc= -3.49! USER MOD Set 3.2: A 41 CYS SG : rot -117:sc= -8.89! USER MOD Set 4.1: A 6 CYS SG : rot 131:sc= 0.442 USER MOD Set 4.2: A 11 ASN :FLIP amide:sc= -0.147 F(o=-1.6,f=0.18) USER MOD Set 4.3: A 14 CYS SG : rot -153:sc= -0.559! USER MOD Set 4.4: A 19 CYS SG : rot -124:sc= 0.365! USER MOD Set 4.5: A 28 ASN : amide:sc= -0.393 K(o=0.18,f=-1.7!) USER MOD Set 4.6: A 30 CYS SG : rot -128:sc= 0.469! USER MOD Single : A 1 VAL N :NH3+ 147:sc= -1.9! (180deg=-2.67!) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 110:sc= 0.601 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0.131 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot -139:sc= 0.42 USER MOD Single : A 18 GLN :FLIP amide:sc= 0 F(o=-0.83,f=0) USER MOD Single : A 21 TYR OH : rot 180:sc= -0.318 USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 50:sc= 0.242 USER MOD Single : A 27 GLN : amide:sc= -1.83! C(o=-1.8!,f=-3.3!) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -10.320 13.586 -4.176 1.00 0.00 N ATOM 2 CA VAL A 1 -9.385 12.787 -5.021 1.00 0.00 C ATOM 3 C VAL A 1 -7.951 13.296 -4.848 1.00 0.00 C ATOM 4 O VAL A 1 -7.192 13.378 -5.794 1.00 0.00 O ATOM 5 CB VAL A 1 -9.864 13.005 -6.457 1.00 0.00 C ATOM 6 CG1 VAL A 1 -11.260 12.402 -6.626 1.00 0.00 C ATOM 7 CG2 VAL A 1 -9.920 14.505 -6.752 1.00 0.00 C ATOM 0 H1 VAL A 1 -11.241 13.661 -4.653 1.00 0.00 H new ATOM 0 H2 VAL A 1 -10.444 13.117 -3.256 1.00 0.00 H new ATOM 0 H3 VAL A 1 -9.928 14.538 -4.029 1.00 0.00 H new ATOM 0 HA VAL A 1 -9.381 11.731 -4.750 1.00 0.00 H new ATOM 0 HB VAL A 1 -9.173 12.522 -7.148 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -11.602 12.557 -7.649 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -11.223 11.333 -6.414 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -11.951 12.885 -5.935 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -10.261 14.662 -7.775 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -10.612 14.986 -6.061 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -8.927 14.937 -6.630 1.00 0.00 H new ATOM 19 N SER A 2 -7.574 13.635 -3.646 1.00 0.00 N ATOM 20 CA SER A 2 -6.189 14.137 -3.408 1.00 0.00 C ATOM 21 C SER A 2 -5.357 13.072 -2.688 1.00 0.00 C ATOM 22 O SER A 2 -5.485 12.873 -1.495 1.00 0.00 O ATOM 23 CB SER A 2 -6.362 15.371 -2.523 1.00 0.00 C ATOM 24 OG SER A 2 -5.088 15.945 -2.264 1.00 0.00 O ATOM 0 H SER A 2 -8.165 13.586 -2.816 1.00 0.00 H new ATOM 0 HA SER A 2 -5.669 14.371 -4.337 1.00 0.00 H new ATOM 0 HB2 SER A 2 -7.008 16.098 -3.015 1.00 0.00 H new ATOM 0 HB3 SER A 2 -6.847 15.096 -1.586 1.00 0.00 H new ATOM 0 HG SER A 2 -5.195 16.738 -1.698 1.00 0.00 H new ATOM 30 N ILE A 3 -4.507 12.388 -3.402 1.00 0.00 N ATOM 31 CA ILE A 3 -3.667 11.337 -2.759 1.00 0.00 C ATOM 32 C ILE A 3 -2.261 11.875 -2.482 1.00 0.00 C ATOM 33 O ILE A 3 -1.805 12.807 -3.112 1.00 0.00 O ATOM 34 CB ILE A 3 -3.617 10.196 -3.775 1.00 0.00 C ATOM 35 CG1 ILE A 3 -3.153 8.921 -3.071 1.00 0.00 C ATOM 36 CG2 ILE A 3 -2.642 10.542 -4.903 1.00 0.00 C ATOM 37 CD1 ILE A 3 -4.341 7.970 -2.907 1.00 0.00 C ATOM 0 H ILE A 3 -4.357 12.511 -4.403 1.00 0.00 H new ATOM 0 HA ILE A 3 -4.073 11.013 -1.801 1.00 0.00 H new ATOM 0 HB ILE A 3 -4.609 10.045 -4.199 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -2.365 8.439 -3.649 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -2.730 9.164 -2.096 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -2.613 9.724 -5.622 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -2.972 11.453 -5.403 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -1.646 10.696 -4.488 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -4.012 7.060 -2.405 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -5.115 8.454 -2.311 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -4.743 7.718 -3.888 1.00 0.00 H new ATOM 49 N THR A 4 -1.571 11.291 -1.542 1.00 0.00 N ATOM 50 CA THR A 4 -0.194 11.766 -1.223 1.00 0.00 C ATOM 51 C THR A 4 0.741 10.572 -1.018 1.00 0.00 C ATOM 52 O THR A 4 0.305 9.445 -0.882 1.00 0.00 O ATOM 53 CB THR A 4 -0.343 12.559 0.074 1.00 0.00 C ATOM 54 OG1 THR A 4 -1.535 13.332 0.021 1.00 0.00 O ATOM 55 CG2 THR A 4 0.861 13.485 0.253 1.00 0.00 C ATOM 0 H THR A 4 -1.900 10.506 -0.981 1.00 0.00 H new ATOM 0 HA THR A 4 0.233 12.370 -2.024 1.00 0.00 H new ATOM 0 HB THR A 4 -0.394 11.869 0.916 1.00 0.00 H new ATOM 0 HG1 THR A 4 -2.190 12.967 0.652 1.00 0.00 H new ATOM 0 HG21 THR A 4 0.752 14.049 1.179 1.00 0.00 H new ATOM 0 HG22 THR A 4 1.774 12.891 0.296 1.00 0.00 H new ATOM 0 HG23 THR A 4 0.917 14.176 -0.588 1.00 0.00 H new ATOM 63 N LYS A 5 2.024 10.808 -0.995 1.00 0.00 N ATOM 64 CA LYS A 5 2.986 9.686 -0.800 1.00 0.00 C ATOM 65 C LYS A 5 3.584 9.736 0.609 1.00 0.00 C ATOM 66 O LYS A 5 3.628 10.774 1.240 1.00 0.00 O ATOM 67 CB LYS A 5 4.074 9.910 -1.852 1.00 0.00 C ATOM 68 CG LYS A 5 3.439 9.944 -3.244 1.00 0.00 C ATOM 69 CD LYS A 5 4.535 10.061 -4.304 1.00 0.00 C ATOM 70 CE LYS A 5 4.083 9.361 -5.588 1.00 0.00 C ATOM 71 NZ LYS A 5 5.003 9.868 -6.644 1.00 0.00 N ATOM 0 H LYS A 5 2.448 11.729 -1.103 1.00 0.00 H new ATOM 0 HA LYS A 5 2.509 8.712 -0.906 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.597 10.846 -1.656 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.816 9.113 -1.798 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.853 9.040 -3.410 1.00 0.00 H new ATOM 0 HG3 LYS A 5 2.753 10.787 -3.321 1.00 0.00 H new ATOM 0 HD2 LYS A 5 4.749 11.110 -4.506 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.458 9.612 -3.938 1.00 0.00 H new ATOM 0 HE2 LYS A 5 4.150 8.277 -5.492 1.00 0.00 H new ATOM 0 HE3 LYS A 5 3.045 9.596 -5.822 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 4.757 9.434 -7.556 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 4.912 10.901 -6.717 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 5.983 9.623 -6.397 1.00 0.00 H new ATOM 85 N CYS A 6 4.045 8.621 1.106 1.00 0.00 N ATOM 86 CA CYS A 6 4.639 8.603 2.474 1.00 0.00 C ATOM 87 C CYS A 6 6.094 9.081 2.424 1.00 0.00 C ATOM 88 O CYS A 6 6.514 9.722 1.482 1.00 0.00 O ATOM 89 CB CYS A 6 4.571 7.140 2.916 1.00 0.00 C ATOM 90 SG CYS A 6 2.840 6.652 3.119 1.00 0.00 S ATOM 0 H CYS A 6 4.036 7.722 0.625 1.00 0.00 H new ATOM 0 HA CYS A 6 4.111 9.262 3.163 1.00 0.00 H new ATOM 0 HB2 CYS A 6 5.056 6.502 2.176 1.00 0.00 H new ATOM 0 HB3 CYS A 6 5.110 7.007 3.854 1.00 0.00 H new ATOM 0 HG CYS A 6 2.627 5.535 2.488 1.00 0.00 H new ATOM 95 N SER A 7 6.865 8.772 3.430 1.00 0.00 N ATOM 96 CA SER A 7 8.291 9.208 3.439 1.00 0.00 C ATOM 97 C SER A 7 9.202 8.031 3.798 1.00 0.00 C ATOM 98 O SER A 7 8.825 6.882 3.676 1.00 0.00 O ATOM 99 CB SER A 7 8.366 10.291 4.514 1.00 0.00 C ATOM 100 OG SER A 7 9.548 11.059 4.327 1.00 0.00 O ATOM 0 H SER A 7 6.570 8.237 4.246 1.00 0.00 H new ATOM 0 HA SER A 7 8.617 9.576 2.466 1.00 0.00 H new ATOM 0 HB2 SER A 7 7.488 10.935 4.460 1.00 0.00 H new ATOM 0 HB3 SER A 7 8.367 9.836 5.505 1.00 0.00 H new ATOM 0 HG SER A 7 9.598 11.756 5.014 1.00 0.00 H new ATOM 106 N SER A 8 10.397 8.308 4.243 1.00 0.00 N ATOM 107 CA SER A 8 11.330 7.205 4.610 1.00 0.00 C ATOM 108 C SER A 8 10.995 6.671 6.005 1.00 0.00 C ATOM 109 O SER A 8 10.189 7.235 6.718 1.00 0.00 O ATOM 110 CB SER A 8 12.719 7.842 4.600 1.00 0.00 C ATOM 111 OG SER A 8 13.054 8.217 3.270 1.00 0.00 O ATOM 0 H SER A 8 10.768 9.250 4.368 1.00 0.00 H new ATOM 0 HA SER A 8 11.263 6.362 3.923 1.00 0.00 H new ATOM 0 HB2 SER A 8 12.736 8.716 5.252 1.00 0.00 H new ATOM 0 HB3 SER A 8 13.457 7.140 4.989 1.00 0.00 H new ATOM 0 HG SER A 8 13.944 8.628 3.260 1.00 0.00 H new ATOM 117 N ASP A 9 11.607 5.589 6.399 1.00 0.00 N ATOM 118 CA ASP A 9 11.322 5.020 7.747 1.00 0.00 C ATOM 119 C ASP A 9 9.811 4.967 7.991 1.00 0.00 C ATOM 120 O ASP A 9 9.354 4.961 9.116 1.00 0.00 O ATOM 121 CB ASP A 9 11.993 5.979 8.732 1.00 0.00 C ATOM 122 CG ASP A 9 13.511 5.893 8.574 1.00 0.00 C ATOM 123 OD1 ASP A 9 13.958 5.135 7.730 1.00 0.00 O ATOM 124 OD2 ASP A 9 14.203 6.589 9.300 1.00 0.00 O ATOM 0 H ASP A 9 12.292 5.074 5.846 1.00 0.00 H new ATOM 0 HA ASP A 9 11.695 4.001 7.853 1.00 0.00 H new ATOM 0 HB2 ASP A 9 11.655 6.999 8.550 1.00 0.00 H new ATOM 0 HB3 ASP A 9 11.708 5.726 9.753 1.00 0.00 H new ATOM 129 N MET A 10 9.032 4.930 6.944 1.00 0.00 N ATOM 130 CA MET A 10 7.553 4.878 7.117 1.00 0.00 C ATOM 131 C MET A 10 6.973 3.675 6.368 1.00 0.00 C ATOM 132 O MET A 10 5.773 3.520 6.257 1.00 0.00 O ATOM 133 CB MET A 10 7.037 6.185 6.515 1.00 0.00 C ATOM 134 CG MET A 10 6.085 6.861 7.502 1.00 0.00 C ATOM 135 SD MET A 10 7.029 7.932 8.613 1.00 0.00 S ATOM 136 CE MET A 10 6.084 7.588 10.117 1.00 0.00 C ATOM 0 H MET A 10 9.356 4.934 5.977 1.00 0.00 H new ATOM 0 HA MET A 10 7.264 4.769 8.162 1.00 0.00 H new ATOM 0 HB2 MET A 10 7.872 6.847 6.287 1.00 0.00 H new ATOM 0 HB3 MET A 10 6.522 5.986 5.575 1.00 0.00 H new ATOM 0 HG2 MET A 10 5.340 7.445 6.963 1.00 0.00 H new ATOM 0 HG3 MET A 10 5.545 6.108 8.077 1.00 0.00 H new ATOM 0 HE1 MET A 10 6.502 8.157 10.948 1.00 0.00 H new ATOM 0 HE2 MET A 10 5.044 7.877 9.967 1.00 0.00 H new ATOM 0 HE3 MET A 10 6.136 6.523 10.344 1.00 0.00 H new ATOM 146 N ASN A 11 7.816 2.823 5.851 1.00 0.00 N ATOM 147 CA ASN A 11 7.312 1.633 5.109 1.00 0.00 C ATOM 148 C ASN A 11 7.696 0.347 5.847 1.00 0.00 C ATOM 149 O ASN A 11 8.793 -0.156 5.705 1.00 0.00 O ATOM 150 CB ASN A 11 8.001 1.694 3.745 1.00 0.00 C ATOM 151 CG ASN A 11 7.045 1.180 2.667 1.00 0.00 C ATOM 152 OD1 ASN A 11 5.806 1.590 2.661 1.00 0.00 O flip ATOM 153 ND2 ASN A 11 7.429 0.398 1.820 1.00 0.00 N flip ATOM 0 H ASN A 11 8.831 2.900 5.910 1.00 0.00 H new ATOM 0 HA ASN A 11 6.226 1.634 5.017 1.00 0.00 H new ATOM 0 HB2 ASN A 11 8.300 2.718 3.522 1.00 0.00 H new ATOM 0 HB3 ASN A 11 8.910 1.092 3.757 1.00 0.00 H new ATOM 0 HD21 ASN A 11 8.397 0.077 1.824 1.00 0.00 H new ATOM 0 HD22 ASN A 11 6.783 0.063 1.105 1.00 0.00 H new ATOM 160 N GLY A 12 6.802 -0.186 6.633 1.00 0.00 N ATOM 161 CA GLY A 12 7.118 -1.438 7.378 1.00 0.00 C ATOM 162 C GLY A 12 5.868 -2.317 7.451 1.00 0.00 C ATOM 163 O GLY A 12 5.595 -2.941 8.456 1.00 0.00 O ATOM 0 H GLY A 12 5.867 0.190 6.792 1.00 0.00 H new ATOM 0 HA2 GLY A 12 7.925 -1.976 6.881 1.00 0.00 H new ATOM 0 HA3 GLY A 12 7.466 -1.198 8.383 1.00 0.00 H new ATOM 167 N TYR A 13 5.106 -2.371 6.392 1.00 0.00 N ATOM 168 CA TYR A 13 3.873 -3.209 6.402 1.00 0.00 C ATOM 169 C TYR A 13 3.673 -3.874 5.038 1.00 0.00 C ATOM 170 O TYR A 13 3.518 -5.075 4.938 1.00 0.00 O ATOM 171 CB TYR A 13 2.733 -2.232 6.692 1.00 0.00 C ATOM 172 CG TYR A 13 1.410 -2.948 6.565 1.00 0.00 C ATOM 173 CD1 TYR A 13 0.980 -3.811 7.580 1.00 0.00 C ATOM 174 CD2 TYR A 13 0.612 -2.747 5.432 1.00 0.00 C ATOM 175 CE1 TYR A 13 -0.247 -4.474 7.461 1.00 0.00 C ATOM 176 CE2 TYR A 13 -0.615 -3.410 5.314 1.00 0.00 C ATOM 177 CZ TYR A 13 -1.044 -4.274 6.328 1.00 0.00 C ATOM 178 OH TYR A 13 -2.254 -4.928 6.211 1.00 0.00 O ATOM 0 H TYR A 13 5.284 -1.871 5.521 1.00 0.00 H new ATOM 0 HA TYR A 13 3.924 -4.009 7.141 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.840 -1.819 7.695 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.773 -1.394 5.997 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.595 -3.965 8.454 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.943 -2.081 4.649 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.579 -5.140 8.244 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.231 -3.255 4.440 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.369 -5.242 5.290 1.00 0.00 H new ATOM 188 N CYS A 14 3.672 -3.101 3.986 1.00 0.00 N ATOM 189 CA CYS A 14 3.478 -3.689 2.629 1.00 0.00 C ATOM 190 C CYS A 14 4.821 -3.823 1.907 1.00 0.00 C ATOM 191 O CYS A 14 5.499 -2.848 1.649 1.00 0.00 O ATOM 192 CB CYS A 14 2.574 -2.699 1.897 1.00 0.00 C ATOM 193 SG CYS A 14 3.389 -1.084 1.819 1.00 0.00 S ATOM 0 H CYS A 14 3.797 -2.089 4.007 1.00 0.00 H new ATOM 0 HA CYS A 14 3.043 -4.688 2.672 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.361 -3.060 0.891 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.618 -2.612 2.414 1.00 0.00 H new ATOM 0 HG CYS A 14 2.490 -0.147 1.750 1.00 0.00 H new ATOM 198 N LEU A 15 5.208 -5.023 1.575 1.00 0.00 N ATOM 199 CA LEU A 15 6.508 -5.218 0.865 1.00 0.00 C ATOM 200 C LEU A 15 6.299 -5.166 -0.652 1.00 0.00 C ATOM 201 O LEU A 15 7.073 -4.569 -1.374 1.00 0.00 O ATOM 202 CB LEU A 15 6.999 -6.608 1.283 1.00 0.00 C ATOM 203 CG LEU A 15 6.993 -6.743 2.811 1.00 0.00 C ATOM 204 CD1 LEU A 15 7.920 -7.890 3.218 1.00 0.00 C ATOM 205 CD2 LEU A 15 7.486 -5.442 3.453 1.00 0.00 C ATOM 0 H LEU A 15 4.683 -5.877 1.763 1.00 0.00 H new ATOM 0 HA LEU A 15 7.227 -4.439 1.119 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.361 -7.373 0.842 1.00 0.00 H new ATOM 0 HB3 LEU A 15 8.006 -6.774 0.901 1.00 0.00 H new ATOM 0 HG LEU A 15 5.977 -6.947 3.150 1.00 0.00 H new ATOM 0 HD11 LEU A 15 7.920 -7.990 4.303 1.00 0.00 H new ATOM 0 HD12 LEU A 15 7.569 -8.819 2.767 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.932 -7.679 2.874 1.00 0.00 H new ATOM 0 HD21 LEU A 15 7.479 -5.546 4.538 1.00 0.00 H new ATOM 0 HD22 LEU A 15 8.501 -5.231 3.115 1.00 0.00 H new ATOM 0 HD23 LEU A 15 6.830 -4.622 3.163 1.00 0.00 H new ATOM 217 N HIS A 16 5.266 -5.798 -1.141 1.00 0.00 N ATOM 218 CA HIS A 16 5.014 -5.797 -2.612 1.00 0.00 C ATOM 219 C HIS A 16 3.804 -4.918 -2.943 1.00 0.00 C ATOM 220 O HIS A 16 2.699 -5.400 -3.094 1.00 0.00 O ATOM 221 CB HIS A 16 4.730 -7.262 -2.964 1.00 0.00 C ATOM 222 CG HIS A 16 5.713 -8.151 -2.251 1.00 0.00 C ATOM 223 ND1 HIS A 16 5.600 -8.433 -0.900 1.00 0.00 N ATOM 224 CD2 HIS A 16 6.836 -8.815 -2.680 1.00 0.00 C ATOM 225 CE1 HIS A 16 6.626 -9.232 -0.563 1.00 0.00 C ATOM 226 NE2 HIS A 16 7.411 -9.497 -1.611 1.00 0.00 N ATOM 0 H HIS A 16 4.585 -6.315 -0.585 1.00 0.00 H new ATOM 0 HA HIS A 16 5.857 -5.397 -3.176 1.00 0.00 H new ATOM 0 HB2 HIS A 16 3.712 -7.525 -2.677 1.00 0.00 H new ATOM 0 HB3 HIS A 16 4.806 -7.409 -4.041 1.00 0.00 H new ATOM 0 HD2 HIS A 16 7.215 -8.809 -3.691 1.00 0.00 H new ATOM 0 HE1 HIS A 16 6.795 -9.613 0.433 1.00 0.00 H new ATOM 0 HE2 HIS A 16 8.251 -10.075 -1.625 1.00 0.00 H new ATOM 234 N GLY A 17 4.004 -3.634 -3.057 1.00 0.00 N ATOM 235 CA GLY A 17 2.865 -2.727 -3.378 1.00 0.00 C ATOM 236 C GLY A 17 3.362 -1.281 -3.438 1.00 0.00 C ATOM 237 O GLY A 17 4.380 -0.988 -4.033 1.00 0.00 O ATOM 0 H GLY A 17 4.907 -3.173 -2.942 1.00 0.00 H new ATOM 0 HA2 GLY A 17 2.420 -3.009 -4.332 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.086 -2.823 -2.622 1.00 0.00 H new ATOM 241 N GLN A 18 2.651 -0.375 -2.826 1.00 0.00 N ATOM 242 CA GLN A 18 3.084 1.053 -2.848 1.00 0.00 C ATOM 243 C GLN A 18 2.418 1.831 -1.706 1.00 0.00 C ATOM 244 O GLN A 18 1.270 1.608 -1.377 1.00 0.00 O ATOM 245 CB GLN A 18 2.628 1.588 -4.210 1.00 0.00 C ATOM 246 CG GLN A 18 1.131 1.916 -4.172 1.00 0.00 C ATOM 247 CD GLN A 18 0.676 2.405 -5.548 1.00 0.00 C ATOM 248 OE1 GLN A 18 1.516 3.056 -6.307 1.00 0.00 O flip ATOM 249 NE2 GLN A 18 -0.455 2.194 -5.936 1.00 0.00 N flip ATOM 0 H GLN A 18 1.790 -0.560 -2.312 1.00 0.00 H new ATOM 0 HA GLN A 18 4.160 1.159 -2.712 1.00 0.00 H new ATOM 0 HB2 GLN A 18 3.198 2.481 -4.468 1.00 0.00 H new ATOM 0 HB3 GLN A 18 2.827 0.848 -4.985 1.00 0.00 H new ATOM 0 HG2 GLN A 18 0.562 1.032 -3.883 1.00 0.00 H new ATOM 0 HG3 GLN A 18 0.935 2.681 -3.420 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -1.111 1.686 -5.343 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -0.749 2.525 -6.855 1.00 0.00 H new ATOM 258 N CYS A 19 3.129 2.746 -1.103 1.00 0.00 N ATOM 259 CA CYS A 19 2.533 3.539 0.011 1.00 0.00 C ATOM 260 C CYS A 19 1.723 4.709 -0.553 1.00 0.00 C ATOM 261 O CYS A 19 2.152 5.395 -1.459 1.00 0.00 O ATOM 262 CB CYS A 19 3.726 4.050 0.818 1.00 0.00 C ATOM 263 SG CYS A 19 3.423 3.778 2.582 1.00 0.00 S ATOM 0 H CYS A 19 4.095 2.978 -1.333 1.00 0.00 H new ATOM 0 HA CYS A 19 1.853 2.947 0.624 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.635 3.533 0.510 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.882 5.111 0.624 1.00 0.00 H new ATOM 0 HG CYS A 19 3.523 4.907 3.219 1.00 0.00 H new ATOM 268 N ILE A 20 0.550 4.939 -0.029 1.00 0.00 N ATOM 269 CA ILE A 20 -0.289 6.060 -0.542 1.00 0.00 C ATOM 270 C ILE A 20 -1.047 6.727 0.612 1.00 0.00 C ATOM 271 O ILE A 20 -1.074 6.228 1.717 1.00 0.00 O ATOM 272 CB ILE A 20 -1.264 5.396 -1.513 1.00 0.00 C ATOM 273 CG1 ILE A 20 -0.483 4.561 -2.532 1.00 0.00 C ATOM 274 CG2 ILE A 20 -2.066 6.468 -2.247 1.00 0.00 C ATOM 275 CD1 ILE A 20 0.418 5.478 -3.360 1.00 0.00 C ATOM 0 H ILE A 20 0.136 4.400 0.732 1.00 0.00 H new ATOM 0 HA ILE A 20 0.303 6.840 -1.021 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.943 4.751 -0.956 1.00 0.00 H new ATOM 0 HG12 ILE A 20 0.118 3.810 -2.019 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -1.173 4.026 -3.184 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -2.761 5.992 -2.939 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -2.624 7.063 -1.524 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -1.386 7.115 -2.802 1.00 0.00 H new ATOM 0 HD11 ILE A 20 0.974 4.884 -4.085 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.194 6.212 -3.885 1.00 0.00 H new ATOM 0 HD13 ILE A 20 1.117 5.993 -2.701 1.00 0.00 H new ATOM 287 N TYR A 21 -1.667 7.853 0.365 1.00 0.00 N ATOM 288 CA TYR A 21 -2.422 8.539 1.453 1.00 0.00 C ATOM 289 C TYR A 21 -3.818 8.925 0.960 1.00 0.00 C ATOM 290 O TYR A 21 -3.992 9.347 -0.166 1.00 0.00 O ATOM 291 CB TYR A 21 -1.605 9.788 1.777 1.00 0.00 C ATOM 292 CG TYR A 21 -2.404 10.689 2.687 1.00 0.00 C ATOM 293 CD1 TYR A 21 -3.334 11.585 2.146 1.00 0.00 C ATOM 294 CD2 TYR A 21 -2.215 10.628 4.073 1.00 0.00 C ATOM 295 CE1 TYR A 21 -4.075 12.420 2.991 1.00 0.00 C ATOM 296 CE2 TYR A 21 -2.957 11.463 4.917 1.00 0.00 C ATOM 297 CZ TYR A 21 -3.886 12.359 4.377 1.00 0.00 C ATOM 298 OH TYR A 21 -4.617 13.182 5.209 1.00 0.00 O ATOM 0 H TYR A 21 -1.682 8.324 -0.540 1.00 0.00 H new ATOM 0 HA TYR A 21 -2.556 7.903 2.328 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.667 9.508 2.257 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -1.348 10.316 0.859 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -3.480 11.632 1.077 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -1.497 9.937 4.491 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -4.792 13.111 2.574 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -2.812 11.415 5.986 1.00 0.00 H new ATOM 0 HH TYR A 21 -4.365 13.012 6.141 1.00 0.00 H new ATOM 308 N LEU A 22 -4.816 8.779 1.787 1.00 0.00 N ATOM 309 CA LEU A 22 -6.197 9.133 1.348 1.00 0.00 C ATOM 310 C LEU A 22 -6.625 10.485 1.926 1.00 0.00 C ATOM 311 O LEU A 22 -6.372 10.791 3.075 1.00 0.00 O ATOM 312 CB LEU A 22 -7.075 8.009 1.891 1.00 0.00 C ATOM 313 CG LEU A 22 -7.274 6.953 0.804 1.00 0.00 C ATOM 314 CD1 LEU A 22 -8.220 7.496 -0.269 1.00 0.00 C ATOM 315 CD2 LEU A 22 -5.925 6.613 0.167 1.00 0.00 C ATOM 0 H LEU A 22 -4.737 8.432 2.743 1.00 0.00 H new ATOM 0 HA LEU A 22 -6.272 9.229 0.265 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -6.610 7.561 2.769 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -8.039 8.406 2.209 1.00 0.00 H new ATOM 0 HG LEU A 22 -7.703 6.055 1.247 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -8.362 6.743 -1.044 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -9.182 7.737 0.183 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -7.791 8.395 -0.711 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -6.068 5.860 -0.608 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -5.495 7.512 -0.275 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -5.250 6.225 0.930 1.00 0.00 H new ATOM 327 N VAL A 23 -7.276 11.297 1.135 1.00 0.00 N ATOM 328 CA VAL A 23 -7.725 12.631 1.633 1.00 0.00 C ATOM 329 C VAL A 23 -9.131 12.534 2.231 1.00 0.00 C ATOM 330 O VAL A 23 -9.490 13.282 3.119 1.00 0.00 O ATOM 331 CB VAL A 23 -7.724 13.540 0.406 1.00 0.00 C ATOM 332 CG1 VAL A 23 -8.613 12.939 -0.684 1.00 0.00 C ATOM 333 CG2 VAL A 23 -8.258 14.918 0.802 1.00 0.00 C ATOM 0 H VAL A 23 -7.516 11.094 0.165 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.074 13.012 2.420 1.00 0.00 H new ATOM 0 HB VAL A 23 -6.708 13.636 0.024 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -8.609 13.591 -1.557 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -8.233 11.956 -0.963 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -9.632 12.841 -0.309 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -8.260 15.572 -0.070 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -9.274 14.819 1.183 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -7.621 15.347 1.576 1.00 0.00 H new ATOM 343 N ASP A 24 -9.927 11.612 1.764 1.00 0.00 N ATOM 344 CA ASP A 24 -11.303 11.467 2.324 1.00 0.00 C ATOM 345 C ASP A 24 -11.215 10.731 3.660 1.00 0.00 C ATOM 346 O ASP A 24 -12.114 10.777 4.477 1.00 0.00 O ATOM 347 CB ASP A 24 -12.070 10.634 1.296 1.00 0.00 C ATOM 348 CG ASP A 24 -13.565 10.678 1.618 1.00 0.00 C ATOM 349 OD1 ASP A 24 -14.231 11.575 1.127 1.00 0.00 O ATOM 350 OD2 ASP A 24 -14.018 9.815 2.351 1.00 0.00 O ATOM 0 H ASP A 24 -9.687 10.955 1.022 1.00 0.00 H new ATOM 0 HA ASP A 24 -11.795 12.423 2.502 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -11.892 11.021 0.293 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -11.714 9.604 1.309 1.00 0.00 H new ATOM 355 N MET A 25 -10.114 10.073 3.885 1.00 0.00 N ATOM 356 CA MET A 25 -9.903 9.343 5.162 1.00 0.00 C ATOM 357 C MET A 25 -8.455 9.560 5.593 1.00 0.00 C ATOM 358 O MET A 25 -7.675 8.634 5.653 1.00 0.00 O ATOM 359 CB MET A 25 -10.160 7.872 4.832 1.00 0.00 C ATOM 360 CG MET A 25 -11.351 7.366 5.646 1.00 0.00 C ATOM 361 SD MET A 25 -12.782 7.158 4.556 1.00 0.00 S ATOM 362 CE MET A 25 -14.061 7.446 5.804 1.00 0.00 C ATOM 0 H MET A 25 -9.338 10.010 3.225 1.00 0.00 H new ATOM 0 HA MET A 25 -10.554 9.678 5.970 1.00 0.00 H new ATOM 0 HB2 MET A 25 -10.359 7.757 3.767 1.00 0.00 H new ATOM 0 HB3 MET A 25 -9.274 7.278 5.057 1.00 0.00 H new ATOM 0 HG2 MET A 25 -11.103 6.418 6.123 1.00 0.00 H new ATOM 0 HG3 MET A 25 -11.587 8.071 6.443 1.00 0.00 H new ATOM 0 HE1 MET A 25 -15.045 7.364 5.342 1.00 0.00 H new ATOM 0 HE2 MET A 25 -13.969 6.704 6.597 1.00 0.00 H new ATOM 0 HE3 MET A 25 -13.940 8.444 6.226 1.00 0.00 H new ATOM 372 N SER A 26 -8.101 10.796 5.856 1.00 0.00 N ATOM 373 CA SER A 26 -6.699 11.146 6.252 1.00 0.00 C ATOM 374 C SER A 26 -6.004 9.993 6.980 1.00 0.00 C ATOM 375 O SER A 26 -5.982 9.928 8.192 1.00 0.00 O ATOM 376 CB SER A 26 -6.845 12.354 7.175 1.00 0.00 C ATOM 377 OG SER A 26 -7.830 12.074 8.162 1.00 0.00 O ATOM 0 H SER A 26 -8.737 11.592 5.812 1.00 0.00 H new ATOM 0 HA SER A 26 -6.081 11.356 5.379 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.891 12.580 7.651 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.131 13.234 6.599 1.00 0.00 H new ATOM 0 HG SER A 26 -7.642 11.205 8.574 1.00 0.00 H new ATOM 383 N GLN A 27 -5.423 9.092 6.237 1.00 0.00 N ATOM 384 CA GLN A 27 -4.711 7.944 6.857 1.00 0.00 C ATOM 385 C GLN A 27 -3.757 7.324 5.832 1.00 0.00 C ATOM 386 O GLN A 27 -3.633 7.802 4.718 1.00 0.00 O ATOM 387 CB GLN A 27 -5.808 6.955 7.269 1.00 0.00 C ATOM 388 CG GLN A 27 -6.251 6.124 6.063 1.00 0.00 C ATOM 389 CD GLN A 27 -7.579 5.434 6.381 1.00 0.00 C ATOM 390 OE1 GLN A 27 -8.570 6.086 6.640 1.00 0.00 O ATOM 391 NE2 GLN A 27 -7.640 4.130 6.373 1.00 0.00 N ATOM 0 H GLN A 27 -5.412 9.104 5.217 1.00 0.00 H new ATOM 0 HA GLN A 27 -4.109 8.236 7.718 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -5.438 6.298 8.056 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -6.660 7.496 7.680 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -6.362 6.764 5.188 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -5.491 5.381 5.821 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -6.808 3.582 6.155 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -8.520 3.659 6.584 1.00 0.00 H new ATOM 400 N ASN A 28 -3.088 6.267 6.192 1.00 0.00 N ATOM 401 CA ASN A 28 -2.147 5.623 5.233 1.00 0.00 C ATOM 402 C ASN A 28 -2.910 4.701 4.281 1.00 0.00 C ATOM 403 O ASN A 28 -4.043 4.337 4.525 1.00 0.00 O ATOM 404 CB ASN A 28 -1.185 4.815 6.105 1.00 0.00 C ATOM 405 CG ASN A 28 0.257 5.168 5.736 1.00 0.00 C ATOM 406 OD1 ASN A 28 0.519 6.227 5.201 1.00 0.00 O ATOM 407 ND2 ASN A 28 1.211 4.320 6.005 1.00 0.00 N ATOM 0 H ASN A 28 -3.151 5.820 7.107 1.00 0.00 H new ATOM 0 HA ASN A 28 -1.623 6.353 4.616 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -1.365 5.029 7.158 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -1.357 3.748 5.963 1.00 0.00 H new ATOM 0 HD21 ASN A 28 2.177 4.546 5.766 1.00 0.00 H new ATOM 0 HD22 ASN A 28 0.991 3.431 6.454 1.00 0.00 H new ATOM 414 N TYR A 29 -2.295 4.319 3.197 1.00 0.00 N ATOM 415 CA TYR A 29 -2.977 3.419 2.227 1.00 0.00 C ATOM 416 C TYR A 29 -1.943 2.562 1.493 1.00 0.00 C ATOM 417 O TYR A 29 -1.424 2.944 0.463 1.00 0.00 O ATOM 418 CB TYR A 29 -3.692 4.350 1.253 1.00 0.00 C ATOM 419 CG TYR A 29 -4.669 3.551 0.423 1.00 0.00 C ATOM 420 CD1 TYR A 29 -4.197 2.638 -0.527 1.00 0.00 C ATOM 421 CD2 TYR A 29 -6.046 3.720 0.608 1.00 0.00 C ATOM 422 CE1 TYR A 29 -5.102 1.895 -1.295 1.00 0.00 C ATOM 423 CE2 TYR A 29 -6.952 2.978 -0.159 1.00 0.00 C ATOM 424 CZ TYR A 29 -6.480 2.066 -1.111 1.00 0.00 C ATOM 425 OH TYR A 29 -7.372 1.334 -1.868 1.00 0.00 O ATOM 0 H TYR A 29 -1.346 4.592 2.941 1.00 0.00 H new ATOM 0 HA TYR A 29 -3.672 2.735 2.714 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.217 5.133 1.800 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -2.967 4.844 0.606 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -3.134 2.506 -0.668 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -6.410 4.423 1.343 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -4.738 1.191 -2.028 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -8.015 3.109 -0.017 1.00 0.00 H new ATOM 0 HH TYR A 29 -8.288 1.572 -1.615 1.00 0.00 H new ATOM 435 N CYS A 30 -1.636 1.409 2.019 1.00 0.00 N ATOM 436 CA CYS A 30 -0.632 0.533 1.354 1.00 0.00 C ATOM 437 C CYS A 30 -1.323 -0.435 0.393 1.00 0.00 C ATOM 438 O CYS A 30 -1.882 -1.435 0.799 1.00 0.00 O ATOM 439 CB CYS A 30 0.041 -0.233 2.494 1.00 0.00 C ATOM 440 SG CYS A 30 1.429 0.734 3.136 1.00 0.00 S ATOM 0 H CYS A 30 -2.037 1.036 2.880 1.00 0.00 H new ATOM 0 HA CYS A 30 0.086 1.104 0.765 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.678 -0.428 3.289 1.00 0.00 H new ATOM 0 HB3 CYS A 30 0.393 -1.201 2.138 1.00 0.00 H new ATOM 0 HG CYS A 30 2.499 -0.004 3.156 1.00 0.00 H new ATOM 445 N ARG A 31 -1.283 -0.153 -0.880 1.00 0.00 N ATOM 446 CA ARG A 31 -1.933 -1.068 -1.863 1.00 0.00 C ATOM 447 C ARG A 31 -1.024 -2.272 -2.125 1.00 0.00 C ATOM 448 O ARG A 31 0.087 -2.132 -2.599 1.00 0.00 O ATOM 449 CB ARG A 31 -2.112 -0.238 -3.138 1.00 0.00 C ATOM 450 CG ARG A 31 -2.376 -1.170 -4.324 1.00 0.00 C ATOM 451 CD ARG A 31 -3.732 -1.858 -4.146 1.00 0.00 C ATOM 452 NE ARG A 31 -4.699 -0.997 -4.881 1.00 0.00 N ATOM 453 CZ ARG A 31 -5.440 -1.508 -5.827 1.00 0.00 C ATOM 454 NH1 ARG A 31 -5.798 -2.762 -5.770 1.00 0.00 N ATOM 455 NH2 ARG A 31 -5.823 -0.765 -6.828 1.00 0.00 N ATOM 0 H ARG A 31 -0.830 0.668 -1.282 1.00 0.00 H new ATOM 0 HA ARG A 31 -2.887 -1.453 -1.503 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -2.942 0.458 -3.017 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -1.219 0.359 -3.324 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -2.364 -0.603 -5.255 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -1.585 -1.916 -4.396 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -3.717 -2.870 -4.551 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -3.998 -1.940 -3.092 1.00 0.00 H new ATOM 0 HE ARG A 31 -4.783 -0.008 -4.646 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -5.499 -3.343 -4.987 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -6.377 -3.161 -6.509 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -5.544 0.215 -6.872 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -6.402 -1.164 -7.567 1.00 0.00 H new ATOM 469 N CYS A 32 -1.486 -3.451 -1.815 1.00 0.00 N ATOM 470 CA CYS A 32 -0.643 -4.664 -2.042 1.00 0.00 C ATOM 471 C CYS A 32 -0.693 -5.079 -3.513 1.00 0.00 C ATOM 472 O CYS A 32 -1.476 -4.566 -4.288 1.00 0.00 O ATOM 473 CB CYS A 32 -1.251 -5.758 -1.158 1.00 0.00 C ATOM 474 SG CYS A 32 -0.915 -5.381 0.581 1.00 0.00 S ATOM 0 H CYS A 32 -2.407 -3.630 -1.415 1.00 0.00 H new ATOM 0 HA CYS A 32 0.403 -4.481 -1.797 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.326 -5.822 -1.327 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.829 -6.729 -1.419 1.00 0.00 H new ATOM 0 HG CYS A 32 0.314 -5.696 0.864 1.00 0.00 H new ATOM 479 N GLU A 33 0.141 -6.004 -3.903 1.00 0.00 N ATOM 480 CA GLU A 33 0.146 -6.453 -5.321 1.00 0.00 C ATOM 481 C GLU A 33 -0.996 -7.441 -5.564 1.00 0.00 C ATOM 482 O GLU A 33 -1.030 -8.517 -4.999 1.00 0.00 O ATOM 483 CB GLU A 33 1.500 -7.135 -5.514 1.00 0.00 C ATOM 484 CG GLU A 33 1.471 -7.975 -6.791 1.00 0.00 C ATOM 485 CD GLU A 33 2.785 -8.746 -6.928 1.00 0.00 C ATOM 486 OE1 GLU A 33 3.257 -9.257 -5.925 1.00 0.00 O ATOM 487 OE2 GLU A 33 3.297 -8.813 -8.033 1.00 0.00 O ATOM 0 H GLU A 33 0.819 -6.468 -3.299 1.00 0.00 H new ATOM 0 HA GLU A 33 0.004 -5.628 -6.019 1.00 0.00 H new ATOM 0 HB2 GLU A 33 2.290 -6.387 -5.576 1.00 0.00 H new ATOM 0 HB3 GLU A 33 1.726 -7.767 -4.655 1.00 0.00 H new ATOM 0 HG2 GLU A 33 0.631 -8.670 -6.762 1.00 0.00 H new ATOM 0 HG3 GLU A 33 1.323 -7.332 -7.658 1.00 0.00 H new ATOM 494 N VAL A 34 -1.931 -7.086 -6.400 1.00 0.00 N ATOM 495 CA VAL A 34 -3.067 -8.010 -6.677 1.00 0.00 C ATOM 496 C VAL A 34 -2.527 -9.377 -7.105 1.00 0.00 C ATOM 497 O VAL A 34 -2.048 -9.547 -8.208 1.00 0.00 O ATOM 498 CB VAL A 34 -3.852 -7.356 -7.815 1.00 0.00 C ATOM 499 CG1 VAL A 34 -5.140 -8.142 -8.063 1.00 0.00 C ATOM 500 CG2 VAL A 34 -4.209 -5.917 -7.431 1.00 0.00 C ATOM 0 H VAL A 34 -1.958 -6.199 -6.902 1.00 0.00 H new ATOM 0 HA VAL A 34 -3.696 -8.172 -5.801 1.00 0.00 H new ATOM 0 HB VAL A 34 -3.242 -7.354 -8.718 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -5.700 -7.676 -8.874 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -4.893 -9.168 -8.335 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -5.746 -8.142 -7.157 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -4.768 -5.452 -8.243 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -4.818 -5.922 -6.527 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -3.295 -5.351 -7.250 1.00 0.00 H new ATOM 510 N GLY A 35 -2.595 -10.348 -6.239 1.00 0.00 N ATOM 511 CA GLY A 35 -2.079 -11.701 -6.593 1.00 0.00 C ATOM 512 C GLY A 35 -1.462 -12.356 -5.355 1.00 0.00 C ATOM 513 O GLY A 35 -1.152 -13.531 -5.353 1.00 0.00 O ATOM 0 H GLY A 35 -2.986 -10.264 -5.300 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -2.889 -12.320 -6.979 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -1.334 -11.621 -7.384 1.00 0.00 H new ATOM 517 N TYR A 36 -1.281 -11.608 -4.299 1.00 0.00 N ATOM 518 CA TYR A 36 -0.686 -12.194 -3.063 1.00 0.00 C ATOM 519 C TYR A 36 -1.756 -12.977 -2.297 1.00 0.00 C ATOM 520 O TYR A 36 -2.899 -13.031 -2.706 1.00 0.00 O ATOM 521 CB TYR A 36 -0.203 -10.992 -2.252 1.00 0.00 C ATOM 522 CG TYR A 36 1.305 -10.981 -2.234 1.00 0.00 C ATOM 523 CD1 TYR A 36 1.991 -11.692 -1.247 1.00 0.00 C ATOM 524 CD2 TYR A 36 2.017 -10.267 -3.208 1.00 0.00 C ATOM 525 CE1 TYR A 36 3.390 -11.692 -1.229 1.00 0.00 C ATOM 526 CE2 TYR A 36 3.416 -10.267 -3.191 1.00 0.00 C ATOM 527 CZ TYR A 36 4.103 -10.981 -2.201 1.00 0.00 C ATOM 528 OH TYR A 36 5.483 -10.982 -2.184 1.00 0.00 O ATOM 0 H TYR A 36 -1.519 -10.618 -4.239 1.00 0.00 H new ATOM 0 HA TYR A 36 0.127 -12.889 -3.273 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -0.580 -10.068 -2.689 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -0.591 -11.045 -1.235 1.00 0.00 H new ATOM 0 HD1 TYR A 36 1.441 -12.242 -0.497 1.00 0.00 H new ATOM 0 HD2 TYR A 36 1.486 -9.717 -3.971 1.00 0.00 H new ATOM 0 HE1 TYR A 36 3.920 -12.241 -0.465 1.00 0.00 H new ATOM 0 HE2 TYR A 36 3.966 -9.717 -3.941 1.00 0.00 H new ATOM 0 HH TYR A 36 5.805 -11.826 -1.804 1.00 0.00 H new ATOM 538 N THR A 37 -1.409 -13.587 -1.195 1.00 0.00 N ATOM 539 CA THR A 37 -2.449 -14.361 -0.439 1.00 0.00 C ATOM 540 C THR A 37 -2.800 -13.652 0.872 1.00 0.00 C ATOM 541 O THR A 37 -3.244 -14.260 1.826 1.00 0.00 O ATOM 542 CB THR A 37 -1.864 -15.764 -0.175 1.00 0.00 C ATOM 543 OG1 THR A 37 -2.217 -16.187 1.133 1.00 0.00 O ATOM 544 CG2 THR A 37 -0.338 -15.764 -0.309 1.00 0.00 C ATOM 0 H THR A 37 -0.473 -13.587 -0.789 1.00 0.00 H new ATOM 0 HA THR A 37 -3.373 -14.437 -1.013 1.00 0.00 H new ATOM 0 HB THR A 37 -2.276 -16.448 -0.917 1.00 0.00 H new ATOM 0 HG1 THR A 37 -1.567 -16.849 1.449 1.00 0.00 H new ATOM 0 HG21 THR A 37 0.044 -16.767 -0.117 1.00 0.00 H new ATOM 0 HG22 THR A 37 -0.061 -15.457 -1.318 1.00 0.00 H new ATOM 0 HG23 THR A 37 0.091 -15.068 0.412 1.00 0.00 H new ATOM 552 N GLY A 38 -2.618 -12.364 0.922 1.00 0.00 N ATOM 553 CA GLY A 38 -2.955 -11.613 2.163 1.00 0.00 C ATOM 554 C GLY A 38 -3.123 -10.130 1.831 1.00 0.00 C ATOM 555 O GLY A 38 -2.645 -9.652 0.821 1.00 0.00 O ATOM 0 H GLY A 38 -2.250 -11.798 0.158 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -3.873 -12.005 2.600 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -2.167 -11.744 2.905 1.00 0.00 H new ATOM 559 N VAL A 39 -3.789 -9.391 2.678 1.00 0.00 N ATOM 560 CA VAL A 39 -3.972 -7.935 2.412 1.00 0.00 C ATOM 561 C VAL A 39 -2.777 -7.156 2.970 1.00 0.00 C ATOM 562 O VAL A 39 -2.918 -6.075 3.505 1.00 0.00 O ATOM 563 CB VAL A 39 -5.256 -7.552 3.147 1.00 0.00 C ATOM 564 CG1 VAL A 39 -5.040 -7.679 4.657 1.00 0.00 C ATOM 565 CG2 VAL A 39 -5.626 -6.107 2.807 1.00 0.00 C ATOM 0 H VAL A 39 -4.213 -9.732 3.541 1.00 0.00 H new ATOM 0 HA VAL A 39 -4.037 -7.709 1.348 1.00 0.00 H new ATOM 0 HB VAL A 39 -6.062 -8.218 2.838 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -5.956 -7.406 5.180 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -4.776 -8.708 4.902 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -4.234 -7.014 4.966 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -6.542 -5.833 3.331 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -4.819 -5.443 3.115 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -5.781 -6.014 1.732 1.00 0.00 H new ATOM 575 N ARG A 40 -1.602 -7.710 2.849 1.00 0.00 N ATOM 576 CA ARG A 40 -0.387 -7.027 3.369 1.00 0.00 C ATOM 577 C ARG A 40 0.810 -7.345 2.465 1.00 0.00 C ATOM 578 O ARG A 40 1.948 -7.104 2.812 1.00 0.00 O ATOM 579 CB ARG A 40 -0.202 -7.610 4.771 1.00 0.00 C ATOM 580 CG ARG A 40 1.056 -7.021 5.421 1.00 0.00 C ATOM 581 CD ARG A 40 1.953 -8.140 5.970 1.00 0.00 C ATOM 582 NE ARG A 40 1.840 -9.275 5.009 1.00 0.00 N ATOM 583 CZ ARG A 40 1.774 -10.499 5.456 1.00 0.00 C ATOM 584 NH1 ARG A 40 2.231 -10.786 6.644 1.00 0.00 N ATOM 585 NH2 ARG A 40 1.251 -11.437 4.714 1.00 0.00 N ATOM 0 H ARG A 40 -1.432 -8.614 2.408 1.00 0.00 H new ATOM 0 HA ARG A 40 -0.475 -5.941 3.392 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.076 -7.389 5.384 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -0.118 -8.695 4.715 1.00 0.00 H new ATOM 0 HG2 ARG A 40 1.608 -6.431 4.690 1.00 0.00 H new ATOM 0 HG3 ARG A 40 0.773 -6.345 6.228 1.00 0.00 H new ATOM 0 HD2 ARG A 40 2.986 -7.804 6.055 1.00 0.00 H new ATOM 0 HD3 ARG A 40 1.633 -8.441 6.967 1.00 0.00 H new ATOM 0 HE ARG A 40 1.814 -9.095 4.005 1.00 0.00 H new ATOM 0 HH11 ARG A 40 2.640 -10.053 7.224 1.00 0.00 H new ATOM 0 HH12 ARG A 40 2.179 -11.743 6.993 1.00 0.00 H new ATOM 0 HH21 ARG A 40 0.894 -11.213 3.785 1.00 0.00 H new ATOM 0 HH22 ARG A 40 1.199 -12.394 5.063 1.00 0.00 H new ATOM 599 N CYS A 41 0.548 -7.879 1.295 1.00 0.00 N ATOM 600 CA CYS A 41 1.643 -8.224 0.332 1.00 0.00 C ATOM 601 C CYS A 41 2.926 -8.613 1.068 1.00 0.00 C ATOM 602 O CYS A 41 3.736 -7.777 1.413 1.00 0.00 O ATOM 603 CB CYS A 41 1.865 -6.969 -0.521 1.00 0.00 C ATOM 604 SG CYS A 41 2.071 -5.516 0.537 1.00 0.00 S ATOM 0 H CYS A 41 -0.392 -8.093 0.962 1.00 0.00 H new ATOM 0 HA CYS A 41 1.370 -9.082 -0.282 1.00 0.00 H new ATOM 0 HB2 CYS A 41 2.748 -7.099 -1.147 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.018 -6.822 -1.191 1.00 0.00 H new ATOM 0 HG CYS A 41 1.110 -4.672 0.307 1.00 0.00 H new ATOM 609 N GLU A 42 3.113 -9.880 1.304 1.00 0.00 N ATOM 610 CA GLU A 42 4.344 -10.336 2.009 1.00 0.00 C ATOM 611 C GLU A 42 4.590 -11.818 1.727 1.00 0.00 C ATOM 612 O GLU A 42 5.714 -12.247 1.555 1.00 0.00 O ATOM 613 CB GLU A 42 4.066 -10.112 3.493 1.00 0.00 C ATOM 614 CG GLU A 42 5.380 -10.168 4.274 1.00 0.00 C ATOM 615 CD GLU A 42 5.338 -11.334 5.261 1.00 0.00 C ATOM 616 OE1 GLU A 42 4.247 -11.798 5.555 1.00 0.00 O ATOM 617 OE2 GLU A 42 6.396 -11.746 5.708 1.00 0.00 O ATOM 0 H GLU A 42 2.466 -10.622 1.039 1.00 0.00 H new ATOM 0 HA GLU A 42 5.231 -9.795 1.680 1.00 0.00 H new ATOM 0 HB2 GLU A 42 3.584 -9.146 3.641 1.00 0.00 H new ATOM 0 HB3 GLU A 42 3.378 -10.872 3.863 1.00 0.00 H new ATOM 0 HG2 GLU A 42 6.218 -10.289 3.588 1.00 0.00 H new ATOM 0 HG3 GLU A 42 5.538 -9.231 4.808 1.00 0.00 H new ATOM 624 N HIS A 43 3.550 -12.607 1.672 1.00 0.00 N ATOM 625 CA HIS A 43 3.746 -14.055 1.395 1.00 0.00 C ATOM 626 C HIS A 43 2.999 -14.465 0.118 1.00 0.00 C ATOM 627 O HIS A 43 1.812 -14.231 -0.044 1.00 0.00 O ATOM 628 CB HIS A 43 3.243 -14.781 2.656 1.00 0.00 C ATOM 629 CG HIS A 43 1.827 -15.270 2.510 1.00 0.00 C ATOM 630 ND1 HIS A 43 0.739 -14.515 2.920 1.00 0.00 N ATOM 631 CD2 HIS A 43 1.313 -16.466 2.079 1.00 0.00 C ATOM 632 CE1 HIS A 43 -0.365 -15.263 2.736 1.00 0.00 C ATOM 633 NE2 HIS A 43 -0.070 -16.462 2.227 1.00 0.00 N ATOM 0 H HIS A 43 2.583 -12.313 1.806 1.00 0.00 H new ATOM 0 HA HIS A 43 4.787 -14.314 1.204 1.00 0.00 H new ATOM 0 HB2 HIS A 43 3.896 -15.627 2.870 1.00 0.00 H new ATOM 0 HB3 HIS A 43 3.305 -14.106 3.510 1.00 0.00 H new ATOM 0 HD1 HIS A 43 0.769 -13.566 3.293 1.00 0.00 H new ATOM 0 HD2 HIS A 43 1.894 -17.287 1.684 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -1.366 -14.934 2.971 1.00 0.00 H new ATOM 641 N PHE A 44 3.716 -15.056 -0.800 1.00 0.00 N ATOM 642 CA PHE A 44 3.113 -15.483 -2.093 1.00 0.00 C ATOM 643 C PHE A 44 2.484 -16.868 -1.941 1.00 0.00 C ATOM 644 O PHE A 44 3.113 -17.801 -1.481 1.00 0.00 O ATOM 645 CB PHE A 44 4.304 -15.513 -3.056 1.00 0.00 C ATOM 646 CG PHE A 44 3.859 -15.841 -4.466 1.00 0.00 C ATOM 647 CD1 PHE A 44 2.849 -15.093 -5.088 1.00 0.00 C ATOM 648 CD2 PHE A 44 4.480 -16.886 -5.161 1.00 0.00 C ATOM 649 CE1 PHE A 44 2.461 -15.394 -6.400 1.00 0.00 C ATOM 650 CE2 PHE A 44 4.091 -17.187 -6.470 1.00 0.00 C ATOM 651 CZ PHE A 44 3.083 -16.441 -7.090 1.00 0.00 C ATOM 0 H PHE A 44 4.710 -15.264 -0.705 1.00 0.00 H new ATOM 0 HA PHE A 44 2.318 -14.824 -2.443 1.00 0.00 H new ATOM 0 HB2 PHE A 44 4.808 -14.546 -3.046 1.00 0.00 H new ATOM 0 HB3 PHE A 44 5.029 -16.254 -2.719 1.00 0.00 H new ATOM 0 HD1 PHE A 44 2.370 -14.285 -4.555 1.00 0.00 H new ATOM 0 HD2 PHE A 44 5.261 -17.461 -4.685 1.00 0.00 H new ATOM 0 HE1 PHE A 44 1.682 -14.819 -6.879 1.00 0.00 H new ATOM 0 HE2 PHE A 44 4.569 -17.996 -7.003 1.00 0.00 H new ATOM 0 HZ PHE A 44 2.785 -16.673 -8.102 1.00 0.00 H new ATOM 661 N PHE A 45 1.244 -17.005 -2.314 1.00 0.00 N ATOM 662 CA PHE A 45 0.564 -18.323 -2.184 1.00 0.00 C ATOM 663 C PHE A 45 0.827 -19.175 -3.432 1.00 0.00 C ATOM 664 O PHE A 45 0.959 -20.381 -3.358 1.00 0.00 O ATOM 665 CB PHE A 45 -0.924 -17.961 -2.024 1.00 0.00 C ATOM 666 CG PHE A 45 -1.791 -18.751 -2.983 1.00 0.00 C ATOM 667 CD1 PHE A 45 -1.797 -20.151 -2.929 1.00 0.00 C ATOM 668 CD2 PHE A 45 -2.584 -18.083 -3.922 1.00 0.00 C ATOM 669 CE1 PHE A 45 -2.597 -20.881 -3.817 1.00 0.00 C ATOM 670 CE2 PHE A 45 -3.383 -18.813 -4.810 1.00 0.00 C ATOM 671 CZ PHE A 45 -3.389 -20.212 -4.758 1.00 0.00 C ATOM 0 H PHE A 45 0.669 -16.258 -2.705 1.00 0.00 H new ATOM 0 HA PHE A 45 0.921 -18.919 -1.344 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -1.240 -18.158 -0.999 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -1.062 -16.894 -2.201 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -1.185 -20.667 -2.203 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -2.580 -17.004 -3.962 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -2.603 -21.960 -3.776 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -3.995 -18.297 -5.535 1.00 0.00 H new ATOM 0 HZ PHE A 45 -4.005 -20.775 -5.444 1.00 0.00 H new ATOM 681 N LEU A 46 0.897 -18.555 -4.576 1.00 0.00 N ATOM 682 CA LEU A 46 1.145 -19.322 -5.828 1.00 0.00 C ATOM 683 C LEU A 46 2.646 -19.549 -6.023 1.00 0.00 C ATOM 684 O LEU A 46 3.368 -19.483 -5.042 1.00 0.00 O ATOM 685 CB LEU A 46 0.584 -18.440 -6.941 1.00 0.00 C ATOM 686 CG LEU A 46 -0.935 -18.352 -6.804 1.00 0.00 C ATOM 687 CD1 LEU A 46 -1.385 -16.909 -7.036 1.00 0.00 C ATOM 688 CD2 LEU A 46 -1.592 -19.268 -7.839 1.00 0.00 C ATOM 689 OXT LEU A 46 3.049 -19.784 -7.151 1.00 0.00 O ATOM 0 H LEU A 46 0.793 -17.548 -4.698 1.00 0.00 H new ATOM 0 HA LEU A 46 0.679 -20.307 -5.812 1.00 0.00 H new ATOM 0 HB2 LEU A 46 1.023 -17.444 -6.886 1.00 0.00 H new ATOM 0 HB3 LEU A 46 0.849 -18.852 -7.915 1.00 0.00 H new ATOM 0 HG LEU A 46 -1.230 -18.666 -5.803 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -2.469 -16.846 -6.938 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -0.916 -16.258 -6.298 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -1.092 -16.593 -8.037 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -2.676 -19.207 -7.743 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -1.298 -18.955 -8.841 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -1.270 -20.296 -7.671 1.00 0.00 H new TER 701 LEU A 46