USER MOD reduce.3.24.130724 H: found=0, std=0, add=332, rem=0, adj=18 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 16 HIS :FLIP no HD1:sc= -12.4! C(o=-15!,f=-14!) USER MOD Set 1.2: A 36 TYR OH : rot 29:sc= -1.76! USER MOD Set 2.1: A 32 CYS SG : rot -28:sc= -0.368! USER MOD Set 2.2: A 41 CYS SG : rot -21:sc= -4.07! USER MOD Set 3.1: A 6 CYS SG : rot 153:sc= -3.47! USER MOD Set 3.2: A 14 CYS SG : rot -160:sc= -0.819! USER MOD Set 3.3: A 19 CYS SG : rot 18:sc= -1.2! USER MOD Set 3.4: A 30 CYS SG : rot -151:sc= -0.364! USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 108:sc= -0.35 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 41:sc= 0.0689 USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= -4.18! C(o=-4.2!,f=-11!) USER MOD Single : A 13 TYR OH : rot -149:sc= 0.622 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=-0.038) USER MOD Single : A 21 TYR OH : rot 180:sc= -0.157 USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 52:sc= 0.538 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot -58:sc= 1.17 USER MOD Single : A 43 HIS :FLIP no HD1:sc= -11.7! C(o=-14!,f=-12!) USER MOD ----------------------------------------------------------------- ATOM 19 N SER A 2 -8.445 12.592 -3.152 1.00 0.00 N ATOM 20 CA SER A 2 -7.010 12.992 -3.100 1.00 0.00 C ATOM 21 C SER A 2 -6.171 11.853 -2.516 1.00 0.00 C ATOM 22 O SER A 2 -6.668 11.005 -1.801 1.00 0.00 O ATOM 23 CB SER A 2 -6.969 14.214 -2.185 1.00 0.00 C ATOM 24 OG SER A 2 -6.750 15.381 -2.968 1.00 0.00 O ATOM 0 HA SER A 2 -6.605 13.214 -4.087 1.00 0.00 H new ATOM 0 HB2 SER A 2 -7.906 14.302 -1.635 1.00 0.00 H new ATOM 0 HB3 SER A 2 -6.175 14.103 -1.447 1.00 0.00 H new ATOM 0 HG SER A 2 -6.725 16.167 -2.383 1.00 0.00 H new ATOM 30 N ILE A 3 -4.903 11.825 -2.817 1.00 0.00 N ATOM 31 CA ILE A 3 -4.032 10.738 -2.283 1.00 0.00 C ATOM 32 C ILE A 3 -2.581 11.218 -2.191 1.00 0.00 C ATOM 33 O ILE A 3 -2.211 12.223 -2.766 1.00 0.00 O ATOM 34 CB ILE A 3 -4.161 9.601 -3.295 1.00 0.00 C ATOM 35 CG1 ILE A 3 -3.633 8.310 -2.671 1.00 0.00 C ATOM 36 CG2 ILE A 3 -3.351 9.932 -4.551 1.00 0.00 C ATOM 37 CD1 ILE A 3 -4.725 7.239 -2.721 1.00 0.00 C ATOM 0 H ILE A 3 -4.431 12.508 -3.410 1.00 0.00 H new ATOM 0 HA ILE A 3 -4.324 10.427 -1.280 1.00 0.00 H new ATOM 0 HB ILE A 3 -5.209 9.475 -3.568 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -2.748 7.969 -3.208 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -3.330 8.489 -1.639 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -3.446 9.118 -5.270 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -3.728 10.854 -4.994 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -2.302 10.060 -4.284 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -4.351 6.317 -2.276 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -5.597 7.582 -2.165 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -5.006 7.054 -3.758 1.00 0.00 H new ATOM 49 N THR A 4 -1.757 10.506 -1.473 1.00 0.00 N ATOM 50 CA THR A 4 -0.331 10.920 -1.344 1.00 0.00 C ATOM 51 C THR A 4 0.565 9.689 -1.185 1.00 0.00 C ATOM 52 O THR A 4 0.094 8.595 -0.942 1.00 0.00 O ATOM 53 CB THR A 4 -0.285 11.780 -0.081 1.00 0.00 C ATOM 54 OG1 THR A 4 -1.425 12.627 -0.044 1.00 0.00 O ATOM 55 CG2 THR A 4 0.986 12.631 -0.086 1.00 0.00 C ATOM 0 H THR A 4 -2.009 9.655 -0.970 1.00 0.00 H new ATOM 0 HA THR A 4 0.024 11.460 -2.222 1.00 0.00 H new ATOM 0 HB THR A 4 -0.283 11.135 0.798 1.00 0.00 H new ATOM 0 HG1 THR A 4 -2.047 12.308 0.643 1.00 0.00 H new ATOM 0 HG21 THR A 4 1.017 13.244 0.815 1.00 0.00 H new ATOM 0 HG22 THR A 4 1.860 11.980 -0.113 1.00 0.00 H new ATOM 0 HG23 THR A 4 0.988 13.277 -0.964 1.00 0.00 H new ATOM 63 N LYS A 5 1.851 9.860 -1.317 1.00 0.00 N ATOM 64 CA LYS A 5 2.774 8.699 -1.171 1.00 0.00 C ATOM 65 C LYS A 5 3.593 8.839 0.114 1.00 0.00 C ATOM 66 O LYS A 5 3.597 9.875 0.750 1.00 0.00 O ATOM 67 CB LYS A 5 3.684 8.760 -2.398 1.00 0.00 C ATOM 68 CG LYS A 5 3.827 7.359 -2.996 1.00 0.00 C ATOM 69 CD LYS A 5 2.712 7.122 -4.015 1.00 0.00 C ATOM 70 CE LYS A 5 3.227 7.439 -5.420 1.00 0.00 C ATOM 71 NZ LYS A 5 2.741 6.317 -6.270 1.00 0.00 N ATOM 0 H LYS A 5 2.303 10.752 -1.519 1.00 0.00 H new ATOM 0 HA LYS A 5 2.241 7.750 -1.108 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.268 9.443 -3.139 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.663 9.150 -2.119 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.800 7.255 -3.475 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.778 6.609 -2.207 1.00 0.00 H new ATOM 0 HD2 LYS A 5 2.374 6.087 -3.965 1.00 0.00 H new ATOM 0 HD3 LYS A 5 1.852 7.750 -3.781 1.00 0.00 H new ATOM 0 HE2 LYS A 5 2.845 8.397 -5.774 1.00 0.00 H new ATOM 0 HE3 LYS A 5 4.315 7.504 -5.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 3.055 6.463 -7.251 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 3.126 5.419 -5.913 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 1.702 6.284 -6.240 1.00 0.00 H new ATOM 85 N CYS A 6 4.287 7.805 0.503 1.00 0.00 N ATOM 86 CA CYS A 6 5.103 7.882 1.748 1.00 0.00 C ATOM 87 C CYS A 6 6.488 8.458 1.437 1.00 0.00 C ATOM 88 O CYS A 6 6.718 9.006 0.378 1.00 0.00 O ATOM 89 CB CYS A 6 5.220 6.437 2.234 1.00 0.00 C ATOM 90 SG CYS A 6 3.649 5.917 2.969 1.00 0.00 S ATOM 0 H CYS A 6 4.324 6.911 0.013 1.00 0.00 H new ATOM 0 HA CYS A 6 4.651 8.529 2.499 1.00 0.00 H new ATOM 0 HB2 CYS A 6 5.479 5.782 1.402 1.00 0.00 H new ATOM 0 HB3 CYS A 6 6.022 6.353 2.967 1.00 0.00 H new ATOM 0 HG CYS A 6 3.526 4.627 2.863 1.00 0.00 H new ATOM 95 N SER A 7 7.410 8.338 2.353 1.00 0.00 N ATOM 96 CA SER A 7 8.778 8.880 2.108 1.00 0.00 C ATOM 97 C SER A 7 9.833 7.856 2.511 1.00 0.00 C ATOM 98 O SER A 7 10.579 7.352 1.695 1.00 0.00 O ATOM 99 CB SER A 7 8.876 10.129 2.985 1.00 0.00 C ATOM 100 OG SER A 7 9.023 11.274 2.155 1.00 0.00 O ATOM 0 H SER A 7 7.276 7.889 3.259 1.00 0.00 H new ATOM 0 HA SER A 7 8.947 9.109 1.056 1.00 0.00 H new ATOM 0 HB2 SER A 7 7.983 10.225 3.602 1.00 0.00 H new ATOM 0 HB3 SER A 7 9.725 10.046 3.663 1.00 0.00 H new ATOM 0 HG SER A 7 9.084 12.077 2.713 1.00 0.00 H new ATOM 106 N SER A 8 9.893 7.554 3.765 1.00 0.00 N ATOM 107 CA SER A 8 10.893 6.563 4.256 1.00 0.00 C ATOM 108 C SER A 8 10.394 5.893 5.538 1.00 0.00 C ATOM 109 O SER A 8 10.034 4.732 5.544 1.00 0.00 O ATOM 110 CB SER A 8 12.156 7.378 4.532 1.00 0.00 C ATOM 111 OG SER A 8 13.093 7.163 3.485 1.00 0.00 O ATOM 0 H SER A 8 9.290 7.951 4.485 1.00 0.00 H new ATOM 0 HA SER A 8 11.072 5.766 3.534 1.00 0.00 H new ATOM 0 HB2 SER A 8 11.910 8.438 4.604 1.00 0.00 H new ATOM 0 HB3 SER A 8 12.589 7.086 5.489 1.00 0.00 H new ATOM 0 HG SER A 8 12.625 7.152 2.624 1.00 0.00 H new ATOM 117 N ASP A 9 10.367 6.615 6.625 1.00 0.00 N ATOM 118 CA ASP A 9 9.891 6.017 7.906 1.00 0.00 C ATOM 119 C ASP A 9 8.422 5.597 7.781 1.00 0.00 C ATOM 120 O ASP A 9 7.890 4.908 8.629 1.00 0.00 O ATOM 121 CB ASP A 9 10.047 7.129 8.943 1.00 0.00 C ATOM 122 CG ASP A 9 11.488 7.642 8.926 1.00 0.00 C ATOM 123 OD1 ASP A 9 12.361 6.916 9.373 1.00 0.00 O ATOM 124 OD2 ASP A 9 11.694 8.754 8.467 1.00 0.00 O ATOM 0 H ASP A 9 10.654 7.592 6.682 1.00 0.00 H new ATOM 0 HA ASP A 9 10.453 5.124 8.180 1.00 0.00 H new ATOM 0 HB2 ASP A 9 9.357 7.944 8.725 1.00 0.00 H new ATOM 0 HB3 ASP A 9 9.795 6.754 9.935 1.00 0.00 H new ATOM 129 N MET A 10 7.765 6.005 6.730 1.00 0.00 N ATOM 130 CA MET A 10 6.333 5.627 6.551 1.00 0.00 C ATOM 131 C MET A 10 6.206 4.527 5.495 1.00 0.00 C ATOM 132 O MET A 10 5.297 4.531 4.689 1.00 0.00 O ATOM 133 CB MET A 10 5.641 6.906 6.079 1.00 0.00 C ATOM 134 CG MET A 10 4.436 7.198 6.975 1.00 0.00 C ATOM 135 SD MET A 10 4.884 8.454 8.199 1.00 0.00 S ATOM 136 CE MET A 10 3.203 8.997 8.593 1.00 0.00 C ATOM 0 H MET A 10 8.157 6.584 5.987 1.00 0.00 H new ATOM 0 HA MET A 10 5.890 5.240 7.469 1.00 0.00 H new ATOM 0 HB2 MET A 10 6.340 7.742 6.109 1.00 0.00 H new ATOM 0 HB3 MET A 10 5.319 6.796 5.043 1.00 0.00 H new ATOM 0 HG2 MET A 10 3.597 7.545 6.372 1.00 0.00 H new ATOM 0 HG3 MET A 10 4.112 6.286 7.476 1.00 0.00 H new ATOM 0 HE1 MET A 10 3.242 9.786 9.344 1.00 0.00 H new ATOM 0 HE2 MET A 10 2.723 9.378 7.692 1.00 0.00 H new ATOM 0 HE3 MET A 10 2.630 8.155 8.981 1.00 0.00 H new ATOM 146 N ASN A 11 7.111 3.587 5.491 1.00 0.00 N ATOM 147 CA ASN A 11 7.042 2.489 4.484 1.00 0.00 C ATOM 148 C ASN A 11 7.357 1.143 5.142 1.00 0.00 C ATOM 149 O ASN A 11 7.732 0.194 4.483 1.00 0.00 O ATOM 150 CB ASN A 11 8.105 2.839 3.443 1.00 0.00 C ATOM 151 CG ASN A 11 9.497 2.602 4.036 1.00 0.00 C ATOM 152 OD1 ASN A 11 9.641 2.436 5.230 1.00 0.00 O ATOM 153 ND2 ASN A 11 10.534 2.583 3.244 1.00 0.00 N ATOM 0 H ASN A 11 7.895 3.531 6.141 1.00 0.00 H new ATOM 0 HA ASN A 11 6.050 2.399 4.040 1.00 0.00 H new ATOM 0 HB2 ASN A 11 7.970 2.229 2.550 1.00 0.00 H new ATOM 0 HB3 ASN A 11 8.001 3.880 3.137 1.00 0.00 H new ATOM 0 HD21 ASN A 11 11.466 2.429 3.628 1.00 0.00 H new ATOM 0 HD22 ASN A 11 10.412 2.723 2.241 1.00 0.00 H new ATOM 160 N GLY A 12 7.206 1.053 6.435 1.00 0.00 N ATOM 161 CA GLY A 12 7.497 -0.233 7.131 1.00 0.00 C ATOM 162 C GLY A 12 6.186 -0.971 7.406 1.00 0.00 C ATOM 163 O GLY A 12 5.706 -1.009 8.521 1.00 0.00 O ATOM 0 H GLY A 12 6.894 1.813 7.039 1.00 0.00 H new ATOM 0 HA2 GLY A 12 8.153 -0.851 6.518 1.00 0.00 H new ATOM 0 HA3 GLY A 12 8.022 -0.042 8.067 1.00 0.00 H new ATOM 167 N TYR A 13 5.602 -1.557 6.397 1.00 0.00 N ATOM 168 CA TYR A 13 4.321 -2.292 6.601 1.00 0.00 C ATOM 169 C TYR A 13 4.086 -3.275 5.452 1.00 0.00 C ATOM 170 O TYR A 13 3.946 -4.465 5.659 1.00 0.00 O ATOM 171 CB TYR A 13 3.241 -1.206 6.607 1.00 0.00 C ATOM 172 CG TYR A 13 1.886 -1.843 6.422 1.00 0.00 C ATOM 173 CD1 TYR A 13 1.416 -2.765 7.362 1.00 0.00 C ATOM 174 CD2 TYR A 13 1.101 -1.513 5.310 1.00 0.00 C ATOM 175 CE1 TYR A 13 0.161 -3.358 7.193 1.00 0.00 C ATOM 176 CE2 TYR A 13 -0.155 -2.106 5.141 1.00 0.00 C ATOM 177 CZ TYR A 13 -0.626 -3.029 6.082 1.00 0.00 C ATOM 178 OH TYR A 13 -1.865 -3.614 5.917 1.00 0.00 O ATOM 0 H TYR A 13 5.956 -1.559 5.440 1.00 0.00 H new ATOM 0 HA TYR A 13 4.320 -2.875 7.522 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.270 -0.654 7.547 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.429 -0.487 5.809 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.022 -3.019 8.219 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.465 -0.801 4.584 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.202 -4.070 7.919 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.761 -1.851 4.284 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.062 -3.698 4.961 1.00 0.00 H new ATOM 188 N CYS A 14 4.033 -2.786 4.245 1.00 0.00 N ATOM 189 CA CYS A 14 3.800 -3.693 3.083 1.00 0.00 C ATOM 190 C CYS A 14 5.126 -4.064 2.415 1.00 0.00 C ATOM 191 O CYS A 14 5.839 -3.220 1.908 1.00 0.00 O ATOM 192 CB CYS A 14 2.918 -2.893 2.122 1.00 0.00 C ATOM 193 SG CYS A 14 3.746 -1.345 1.678 1.00 0.00 S ATOM 0 H CYS A 14 4.141 -1.799 4.011 1.00 0.00 H new ATOM 0 HA CYS A 14 3.330 -4.629 3.384 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.716 -3.479 1.225 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.955 -2.681 2.588 1.00 0.00 H new ATOM 0 HG CYS A 14 2.869 -0.496 1.231 1.00 0.00 H new ATOM 198 N LEU A 15 5.457 -5.327 2.405 1.00 0.00 N ATOM 199 CA LEU A 15 6.732 -5.765 1.766 1.00 0.00 C ATOM 200 C LEU A 15 6.584 -5.747 0.243 1.00 0.00 C ATOM 201 O LEU A 15 7.485 -5.364 -0.477 1.00 0.00 O ATOM 202 CB LEU A 15 6.949 -7.203 2.244 1.00 0.00 C ATOM 203 CG LEU A 15 7.049 -7.255 3.769 1.00 0.00 C ATOM 204 CD1 LEU A 15 7.659 -8.592 4.188 1.00 0.00 C ATOM 205 CD2 LEU A 15 7.930 -6.109 4.273 1.00 0.00 C ATOM 0 H LEU A 15 4.898 -6.076 2.813 1.00 0.00 H new ATOM 0 HA LEU A 15 7.565 -5.113 2.028 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.125 -7.832 1.907 1.00 0.00 H new ATOM 0 HB3 LEU A 15 7.860 -7.606 1.801 1.00 0.00 H new ATOM 0 HG LEU A 15 6.053 -7.154 4.200 1.00 0.00 H new ATOM 0 HD11 LEU A 15 7.732 -8.634 5.275 1.00 0.00 H new ATOM 0 HD12 LEU A 15 7.027 -9.407 3.835 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.654 -8.690 3.753 1.00 0.00 H new ATOM 0 HD21 LEU A 15 7.997 -6.152 5.360 1.00 0.00 H new ATOM 0 HD22 LEU A 15 8.928 -6.202 3.844 1.00 0.00 H new ATOM 0 HD23 LEU A 15 7.494 -5.156 3.974 1.00 0.00 H new ATOM 217 N HIS A 16 5.455 -6.180 -0.251 1.00 0.00 N ATOM 218 CA HIS A 16 5.246 -6.211 -1.731 1.00 0.00 C ATOM 219 C HIS A 16 4.055 -5.333 -2.125 1.00 0.00 C ATOM 220 O HIS A 16 2.931 -5.790 -2.197 1.00 0.00 O ATOM 221 CB HIS A 16 4.956 -7.681 -2.062 1.00 0.00 C ATOM 222 CG HIS A 16 5.852 -8.565 -1.240 1.00 0.00 C ATOM 223 ND1 HIS A 16 7.033 -9.204 -1.527 1.00 0.00 N flip ATOM 224 CD2 HIS A 16 5.577 -8.854 0.085 1.00 0.00 C flip ATOM 225 CE1 HIS A 16 7.486 -9.878 -0.396 1.00 0.00 C flip ATOM 226 NE2 HIS A 16 6.571 -9.630 0.546 1.00 0.00 N flip ATOM 0 H HIS A 16 4.668 -6.514 0.305 1.00 0.00 H new ATOM 0 HA HIS A 16 6.112 -5.830 -2.272 1.00 0.00 H new ATOM 0 HB2 HIS A 16 3.911 -7.912 -1.856 1.00 0.00 H new ATOM 0 HB3 HIS A 16 5.120 -7.865 -3.124 1.00 0.00 H new ATOM 0 HD2 HIS A 16 4.718 -8.517 0.647 1.00 0.00 H new ATOM 0 HE1 HIS A 16 8.383 -10.472 -0.301 1.00 0.00 H new ATOM 0 HE2 HIS A 16 6.622 -9.987 1.500 1.00 0.00 H new ATOM 234 N GLY A 17 4.292 -4.076 -2.387 1.00 0.00 N ATOM 235 CA GLY A 17 3.171 -3.177 -2.780 1.00 0.00 C ATOM 236 C GLY A 17 3.661 -1.728 -2.815 1.00 0.00 C ATOM 237 O GLY A 17 4.821 -1.447 -2.584 1.00 0.00 O ATOM 0 H GLY A 17 5.211 -3.635 -2.346 1.00 0.00 H new ATOM 0 HA2 GLY A 17 2.787 -3.465 -3.759 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.348 -3.276 -2.073 1.00 0.00 H new ATOM 241 N GLN A 18 2.784 -0.805 -3.101 1.00 0.00 N ATOM 242 CA GLN A 18 3.199 0.630 -3.148 1.00 0.00 C ATOM 243 C GLN A 18 2.633 1.387 -1.942 1.00 0.00 C ATOM 244 O GLN A 18 1.617 1.018 -1.385 1.00 0.00 O ATOM 245 CB GLN A 18 2.615 1.183 -4.451 1.00 0.00 C ATOM 246 CG GLN A 18 3.487 0.746 -5.630 1.00 0.00 C ATOM 247 CD GLN A 18 4.063 1.981 -6.325 1.00 0.00 C ATOM 248 OE1 GLN A 18 3.328 2.825 -6.798 1.00 0.00 O ATOM 249 NE2 GLN A 18 5.358 2.125 -6.407 1.00 0.00 N ATOM 0 H GLN A 18 1.800 -0.980 -3.304 1.00 0.00 H new ATOM 0 HA GLN A 18 4.283 0.741 -3.114 1.00 0.00 H new ATOM 0 HB2 GLN A 18 1.595 0.822 -4.586 1.00 0.00 H new ATOM 0 HB3 GLN A 18 2.565 2.271 -4.406 1.00 0.00 H new ATOM 0 HG2 GLN A 18 4.295 0.103 -5.280 1.00 0.00 H new ATOM 0 HG3 GLN A 18 2.897 0.161 -6.335 1.00 0.00 H new ATOM 0 HE21 GLN A 18 5.976 1.417 -6.010 1.00 0.00 H new ATOM 0 HE22 GLN A 18 5.752 2.945 -6.868 1.00 0.00 H new ATOM 258 N CYS A 19 3.287 2.442 -1.535 1.00 0.00 N ATOM 259 CA CYS A 19 2.795 3.224 -0.364 1.00 0.00 C ATOM 260 C CYS A 19 1.877 4.360 -0.824 1.00 0.00 C ATOM 261 O CYS A 19 2.185 5.084 -1.751 1.00 0.00 O ATOM 262 CB CYS A 19 4.057 3.787 0.292 1.00 0.00 C ATOM 263 SG CYS A 19 4.192 3.154 1.982 1.00 0.00 S ATOM 0 H CYS A 19 4.142 2.796 -1.964 1.00 0.00 H new ATOM 0 HA CYS A 19 2.213 2.610 0.324 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.937 3.504 -0.285 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.020 4.876 0.302 1.00 0.00 H new ATOM 0 HG CYS A 19 3.440 2.102 2.113 1.00 0.00 H new ATOM 268 N ILE A 20 0.752 4.521 -0.181 1.00 0.00 N ATOM 269 CA ILE A 20 -0.191 5.610 -0.576 1.00 0.00 C ATOM 270 C ILE A 20 -0.846 6.211 0.673 1.00 0.00 C ATOM 271 O ILE A 20 -0.595 5.781 1.781 1.00 0.00 O ATOM 272 CB ILE A 20 -1.242 4.930 -1.458 1.00 0.00 C ATOM 273 CG1 ILE A 20 -0.558 3.956 -2.423 1.00 0.00 C ATOM 274 CG2 ILE A 20 -1.994 5.989 -2.261 1.00 0.00 C ATOM 275 CD1 ILE A 20 0.276 4.743 -3.434 1.00 0.00 C ATOM 0 H ILE A 20 0.444 3.945 0.602 1.00 0.00 H new ATOM 0 HA ILE A 20 0.311 6.423 -1.100 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.941 4.382 -0.825 1.00 0.00 H new ATOM 0 HG12 ILE A 20 0.078 3.265 -1.870 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -1.306 3.355 -2.941 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -2.742 5.506 -2.889 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -2.486 6.682 -1.578 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -1.291 6.536 -2.889 1.00 0.00 H new ATOM 0 HD11 ILE A 20 0.763 4.051 -4.121 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.372 5.416 -3.995 1.00 0.00 H new ATOM 0 HD13 ILE A 20 1.033 5.324 -2.907 1.00 0.00 H new ATOM 287 N TYR A 21 -1.685 7.201 0.509 1.00 0.00 N ATOM 288 CA TYR A 21 -2.346 7.815 1.696 1.00 0.00 C ATOM 289 C TYR A 21 -3.749 8.305 1.327 1.00 0.00 C ATOM 290 O TYR A 21 -3.933 9.006 0.352 1.00 0.00 O ATOM 291 CB TYR A 21 -1.448 8.990 2.082 1.00 0.00 C ATOM 292 CG TYR A 21 -2.154 9.851 3.101 1.00 0.00 C ATOM 293 CD1 TYR A 21 -3.060 10.832 2.681 1.00 0.00 C ATOM 294 CD2 TYR A 21 -1.901 9.669 4.466 1.00 0.00 C ATOM 295 CE1 TYR A 21 -3.713 11.632 3.627 1.00 0.00 C ATOM 296 CE2 TYR A 21 -2.553 10.468 5.411 1.00 0.00 C ATOM 297 CZ TYR A 21 -3.460 11.450 4.992 1.00 0.00 C ATOM 298 OH TYR A 21 -4.104 12.237 5.925 1.00 0.00 O ATOM 0 H TYR A 21 -1.939 7.608 -0.391 1.00 0.00 H new ATOM 0 HA TYR A 21 -2.466 7.107 2.516 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.507 8.623 2.491 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -1.204 9.580 1.199 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -3.255 10.972 1.628 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -1.202 8.912 4.789 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -4.412 12.389 3.304 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -2.357 10.328 6.464 1.00 0.00 H new ATOM 0 HH TYR A 21 -3.815 11.979 6.825 1.00 0.00 H new ATOM 308 N LEU A 22 -4.740 7.938 2.095 1.00 0.00 N ATOM 309 CA LEU A 22 -6.129 8.383 1.774 1.00 0.00 C ATOM 310 C LEU A 22 -6.433 9.732 2.434 1.00 0.00 C ATOM 311 O LEU A 22 -6.187 9.929 3.607 1.00 0.00 O ATOM 312 CB LEU A 22 -7.038 7.296 2.343 1.00 0.00 C ATOM 313 CG LEU A 22 -7.472 6.362 1.216 1.00 0.00 C ATOM 314 CD1 LEU A 22 -8.331 7.135 0.216 1.00 0.00 C ATOM 315 CD2 LEU A 22 -6.233 5.813 0.505 1.00 0.00 C ATOM 0 H LEU A 22 -4.650 7.353 2.926 1.00 0.00 H new ATOM 0 HA LEU A 22 -6.273 8.519 0.702 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -6.513 6.734 3.115 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -7.911 7.746 2.815 1.00 0.00 H new ATOM 0 HG LEU A 22 -8.051 5.536 1.630 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -8.641 6.469 -0.589 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -9.213 7.528 0.722 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -7.752 7.960 -0.199 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -6.541 5.146 -0.300 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -5.655 6.639 0.091 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -5.619 5.262 1.217 1.00 0.00 H new ATOM 327 N VAL A 23 -6.969 10.660 1.687 1.00 0.00 N ATOM 328 CA VAL A 23 -7.291 11.994 2.272 1.00 0.00 C ATOM 329 C VAL A 23 -8.719 12.010 2.824 1.00 0.00 C ATOM 330 O VAL A 23 -9.046 12.791 3.696 1.00 0.00 O ATOM 331 CB VAL A 23 -7.143 12.986 1.122 1.00 0.00 C ATOM 332 CG1 VAL A 23 -8.253 12.756 0.094 1.00 0.00 C ATOM 333 CG2 VAL A 23 -7.242 14.410 1.675 1.00 0.00 C ATOM 0 H VAL A 23 -7.197 10.552 0.699 1.00 0.00 H new ATOM 0 HA VAL A 23 -6.633 12.242 3.105 1.00 0.00 H new ATOM 0 HB VAL A 23 -6.176 12.844 0.639 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -8.143 13.467 -0.725 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -8.184 11.740 -0.295 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -9.224 12.897 0.569 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -7.137 15.125 0.859 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -8.211 14.547 2.156 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -6.449 14.573 2.405 1.00 0.00 H new ATOM 343 N ASP A 24 -9.571 11.147 2.340 1.00 0.00 N ATOM 344 CA ASP A 24 -10.969 11.116 2.860 1.00 0.00 C ATOM 345 C ASP A 24 -10.980 10.381 4.201 1.00 0.00 C ATOM 346 O ASP A 24 -11.940 10.424 4.946 1.00 0.00 O ATOM 347 CB ASP A 24 -11.770 10.345 1.810 1.00 0.00 C ATOM 348 CG ASP A 24 -13.265 10.535 2.072 1.00 0.00 C ATOM 349 OD1 ASP A 24 -13.711 10.164 3.144 1.00 0.00 O ATOM 350 OD2 ASP A 24 -13.939 11.050 1.195 1.00 0.00 O ATOM 0 H ASP A 24 -9.361 10.465 1.611 1.00 0.00 H new ATOM 0 HA ASP A 24 -11.387 12.109 3.023 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -11.517 10.699 0.811 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -11.515 9.286 1.847 1.00 0.00 H new ATOM 355 N MET A 25 -9.899 9.724 4.510 1.00 0.00 N ATOM 356 CA MET A 25 -9.784 8.991 5.796 1.00 0.00 C ATOM 357 C MET A 25 -8.310 8.967 6.193 1.00 0.00 C ATOM 358 O MET A 25 -7.669 7.937 6.149 1.00 0.00 O ATOM 359 CB MET A 25 -10.293 7.578 5.505 1.00 0.00 C ATOM 360 CG MET A 25 -11.687 7.402 6.107 1.00 0.00 C ATOM 361 SD MET A 25 -11.560 7.316 7.910 1.00 0.00 S ATOM 362 CE MET A 25 -13.004 8.338 8.290 1.00 0.00 C ATOM 0 H MET A 25 -9.075 9.664 3.912 1.00 0.00 H new ATOM 0 HA MET A 25 -10.351 9.446 6.609 1.00 0.00 H new ATOM 0 HB2 MET A 25 -10.326 7.407 4.429 1.00 0.00 H new ATOM 0 HB3 MET A 25 -9.609 6.840 5.924 1.00 0.00 H new ATOM 0 HG2 MET A 25 -12.328 8.234 5.816 1.00 0.00 H new ATOM 0 HG3 MET A 25 -12.149 6.494 5.721 1.00 0.00 H new ATOM 0 HE1 MET A 25 -13.117 8.420 9.371 1.00 0.00 H new ATOM 0 HE2 MET A 25 -12.869 9.332 7.863 1.00 0.00 H new ATOM 0 HE3 MET A 25 -13.897 7.879 7.866 1.00 0.00 H new ATOM 372 N SER A 26 -7.775 10.112 6.544 1.00 0.00 N ATOM 373 CA SER A 26 -6.330 10.216 6.919 1.00 0.00 C ATOM 374 C SER A 26 -5.816 8.907 7.518 1.00 0.00 C ATOM 375 O SER A 26 -5.862 8.688 8.712 1.00 0.00 O ATOM 376 CB SER A 26 -6.272 11.343 7.947 1.00 0.00 C ATOM 377 OG SER A 26 -7.194 11.073 8.995 1.00 0.00 O ATOM 0 H SER A 26 -8.288 10.993 6.587 1.00 0.00 H new ATOM 0 HA SER A 26 -5.701 10.416 6.052 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.263 11.432 8.349 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.511 12.295 7.473 1.00 0.00 H new ATOM 0 HG SER A 26 -7.043 10.168 9.338 1.00 0.00 H new ATOM 383 N GLN A 27 -5.326 8.036 6.679 1.00 0.00 N ATOM 384 CA GLN A 27 -4.802 6.730 7.159 1.00 0.00 C ATOM 385 C GLN A 27 -3.857 6.144 6.106 1.00 0.00 C ATOM 386 O GLN A 27 -4.028 6.355 4.919 1.00 0.00 O ATOM 387 CB GLN A 27 -6.041 5.849 7.328 1.00 0.00 C ATOM 388 CG GLN A 27 -5.621 4.381 7.400 1.00 0.00 C ATOM 389 CD GLN A 27 -6.179 3.751 8.677 1.00 0.00 C ATOM 390 OE1 GLN A 27 -5.440 3.449 9.593 1.00 0.00 O ATOM 391 NE2 GLN A 27 -7.463 3.539 8.779 1.00 0.00 N ATOM 0 H GLN A 27 -5.267 8.177 5.671 1.00 0.00 H new ATOM 0 HA GLN A 27 -4.239 6.813 8.089 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -6.578 6.129 8.234 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -6.725 6.002 6.493 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -5.989 3.843 6.526 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -4.534 4.302 7.388 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -8.084 3.792 8.011 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -7.845 3.120 9.627 1.00 0.00 H new ATOM 400 N ASN A 28 -2.859 5.417 6.526 1.00 0.00 N ATOM 401 CA ASN A 28 -1.904 4.829 5.545 1.00 0.00 C ATOM 402 C ASN A 28 -2.637 3.885 4.586 1.00 0.00 C ATOM 403 O ASN A 28 -3.585 3.221 4.955 1.00 0.00 O ATOM 404 CB ASN A 28 -0.891 4.056 6.390 1.00 0.00 C ATOM 405 CG ASN A 28 0.425 4.835 6.450 1.00 0.00 C ATOM 406 OD1 ASN A 28 1.318 4.604 5.659 1.00 0.00 O ATOM 407 ND2 ASN A 28 0.584 5.753 7.364 1.00 0.00 N ATOM 0 H ASN A 28 -2.663 5.205 7.504 1.00 0.00 H new ATOM 0 HA ASN A 28 -1.425 5.592 4.931 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -1.282 3.904 7.396 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -0.722 3.068 5.961 1.00 0.00 H new ATOM 0 HD21 ASN A 28 1.458 6.277 7.414 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -0.166 5.947 8.028 1.00 0.00 H new ATOM 414 N TYR A 29 -2.201 3.825 3.358 1.00 0.00 N ATOM 415 CA TYR A 29 -2.864 2.929 2.370 1.00 0.00 C ATOM 416 C TYR A 29 -1.818 2.309 1.442 1.00 0.00 C ATOM 417 O TYR A 29 -1.323 2.947 0.537 1.00 0.00 O ATOM 418 CB TYR A 29 -3.805 3.838 1.581 1.00 0.00 C ATOM 419 CG TYR A 29 -4.727 2.996 0.729 1.00 0.00 C ATOM 420 CD1 TYR A 29 -4.202 2.191 -0.290 1.00 0.00 C ATOM 421 CD2 TYR A 29 -6.108 3.020 0.960 1.00 0.00 C ATOM 422 CE1 TYR A 29 -5.057 1.412 -1.078 1.00 0.00 C ATOM 423 CE2 TYR A 29 -6.963 2.240 0.171 1.00 0.00 C ATOM 424 CZ TYR A 29 -6.437 1.436 -0.847 1.00 0.00 C ATOM 425 OH TYR A 29 -7.281 0.668 -1.624 1.00 0.00 O ATOM 0 H TYR A 29 -1.412 4.360 2.995 1.00 0.00 H new ATOM 0 HA TYR A 29 -3.397 2.107 2.848 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.388 4.456 2.264 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -3.229 4.516 0.951 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -3.137 2.171 -0.468 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -6.514 3.640 1.746 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -4.652 0.792 -1.864 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -8.028 2.259 0.348 1.00 0.00 H new ATOM 0 HH TYR A 29 -8.207 0.801 -1.331 1.00 0.00 H new ATOM 435 N CYS A 30 -1.475 1.072 1.659 1.00 0.00 N ATOM 436 CA CYS A 30 -0.459 0.423 0.783 1.00 0.00 C ATOM 437 C CYS A 30 -1.125 -0.616 -0.122 1.00 0.00 C ATOM 438 O CYS A 30 -1.702 -1.578 0.344 1.00 0.00 O ATOM 439 CB CYS A 30 0.518 -0.257 1.745 1.00 0.00 C ATOM 440 SG CYS A 30 1.838 0.901 2.184 1.00 0.00 S ATOM 0 H CYS A 30 -1.852 0.483 2.402 1.00 0.00 H new ATOM 0 HA CYS A 30 0.040 1.140 0.131 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.007 -0.584 2.643 1.00 0.00 H new ATOM 0 HB3 CYS A 30 0.941 -1.148 1.281 1.00 0.00 H new ATOM 0 HG CYS A 30 2.925 0.239 2.450 1.00 0.00 H new ATOM 445 N ARG A 31 -1.044 -0.438 -1.414 1.00 0.00 N ATOM 446 CA ARG A 31 -1.669 -1.433 -2.332 1.00 0.00 C ATOM 447 C ARG A 31 -0.755 -2.652 -2.450 1.00 0.00 C ATOM 448 O ARG A 31 0.448 -2.530 -2.562 1.00 0.00 O ATOM 449 CB ARG A 31 -1.805 -0.726 -3.687 1.00 0.00 C ATOM 450 CG ARG A 31 -2.018 -1.767 -4.795 1.00 0.00 C ATOM 451 CD ARG A 31 -3.341 -1.495 -5.517 1.00 0.00 C ATOM 452 NE ARG A 31 -4.358 -1.396 -4.433 1.00 0.00 N ATOM 453 CZ ARG A 31 -5.630 -1.446 -4.723 1.00 0.00 C ATOM 454 NH1 ARG A 31 -6.170 -2.573 -5.096 1.00 0.00 N ATOM 455 NH2 ARG A 31 -6.362 -0.369 -4.638 1.00 0.00 N ATOM 0 H ARG A 31 -0.577 0.346 -1.870 1.00 0.00 H new ATOM 0 HA ARG A 31 -2.638 -1.778 -1.972 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -2.644 -0.030 -3.662 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -0.910 -0.139 -3.893 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -1.192 -1.730 -5.505 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -2.026 -2.770 -4.368 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -3.292 -0.574 -6.097 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -3.583 -2.298 -6.213 1.00 0.00 H new ATOM 0 HE ARG A 31 -4.060 -1.289 -3.463 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -5.599 -3.415 -5.161 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -7.164 -2.612 -5.323 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -5.940 0.512 -4.345 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -7.356 -0.409 -4.865 1.00 0.00 H new ATOM 469 N CYS A 32 -1.315 -3.826 -2.419 1.00 0.00 N ATOM 470 CA CYS A 32 -0.475 -5.051 -2.519 1.00 0.00 C ATOM 471 C CYS A 32 -0.097 -5.308 -3.975 1.00 0.00 C ATOM 472 O CYS A 32 -0.628 -4.700 -4.882 1.00 0.00 O ATOM 473 CB CYS A 32 -1.352 -6.196 -1.995 1.00 0.00 C ATOM 474 SG CYS A 32 -2.269 -5.663 -0.524 1.00 0.00 S ATOM 0 H CYS A 32 -2.317 -3.992 -2.329 1.00 0.00 H new ATOM 0 HA CYS A 32 0.450 -4.955 -1.951 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.049 -6.514 -2.771 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.730 -7.058 -1.752 1.00 0.00 H new ATOM 0 HG CYS A 32 -1.596 -4.740 0.096 1.00 0.00 H new ATOM 479 N GLU A 33 0.808 -6.215 -4.207 1.00 0.00 N ATOM 480 CA GLU A 33 1.203 -6.520 -5.607 1.00 0.00 C ATOM 481 C GLU A 33 0.136 -7.416 -6.233 1.00 0.00 C ATOM 482 O GLU A 33 -0.040 -8.547 -5.835 1.00 0.00 O ATOM 483 CB GLU A 33 2.538 -7.256 -5.492 1.00 0.00 C ATOM 484 CG GLU A 33 2.795 -8.067 -6.765 1.00 0.00 C ATOM 485 CD GLU A 33 4.235 -8.582 -6.761 1.00 0.00 C ATOM 486 OE1 GLU A 33 5.132 -7.777 -6.945 1.00 0.00 O ATOM 487 OE2 GLU A 33 4.417 -9.773 -6.571 1.00 0.00 O ATOM 0 H GLU A 33 1.290 -6.757 -3.490 1.00 0.00 H new ATOM 0 HA GLU A 33 1.297 -5.632 -6.232 1.00 0.00 H new ATOM 0 HB2 GLU A 33 3.346 -6.541 -5.336 1.00 0.00 H new ATOM 0 HB3 GLU A 33 2.526 -7.917 -4.625 1.00 0.00 H new ATOM 0 HG2 GLU A 33 2.099 -8.904 -6.822 1.00 0.00 H new ATOM 0 HG3 GLU A 33 2.622 -7.447 -7.645 1.00 0.00 H new ATOM 494 N VAL A 34 -0.583 -6.903 -7.192 1.00 0.00 N ATOM 495 CA VAL A 34 -1.664 -7.705 -7.846 1.00 0.00 C ATOM 496 C VAL A 34 -1.247 -9.175 -7.959 1.00 0.00 C ATOM 497 O VAL A 34 -0.599 -9.580 -8.904 1.00 0.00 O ATOM 498 CB VAL A 34 -1.847 -7.082 -9.233 1.00 0.00 C ATOM 499 CG1 VAL A 34 -3.030 -7.747 -9.936 1.00 0.00 C ATOM 500 CG2 VAL A 34 -2.132 -5.583 -9.096 1.00 0.00 C ATOM 0 H VAL A 34 -0.470 -5.957 -7.556 1.00 0.00 H new ATOM 0 HA VAL A 34 -2.590 -7.687 -7.272 1.00 0.00 H new ATOM 0 HB VAL A 34 -0.936 -7.230 -9.813 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -3.162 -7.305 -10.924 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -2.838 -8.815 -10.039 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -3.935 -7.596 -9.347 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -2.261 -5.145 -10.086 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.042 -5.437 -8.513 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -1.296 -5.098 -8.591 1.00 0.00 H new ATOM 510 N GLY A 35 -1.612 -9.976 -6.990 1.00 0.00 N ATOM 511 CA GLY A 35 -1.237 -11.419 -7.025 1.00 0.00 C ATOM 512 C GLY A 35 -1.078 -11.942 -5.593 1.00 0.00 C ATOM 513 O GLY A 35 -1.055 -13.133 -5.356 1.00 0.00 O ATOM 0 H GLY A 35 -2.155 -9.690 -6.175 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -2.002 -11.992 -7.550 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -0.306 -11.550 -7.577 1.00 0.00 H new ATOM 517 N TYR A 36 -0.967 -11.061 -4.636 1.00 0.00 N ATOM 518 CA TYR A 36 -0.811 -11.506 -3.221 1.00 0.00 C ATOM 519 C TYR A 36 -2.178 -11.867 -2.634 1.00 0.00 C ATOM 520 O TYR A 36 -3.203 -11.597 -3.228 1.00 0.00 O ATOM 521 CB TYR A 36 -0.208 -10.303 -2.496 1.00 0.00 C ATOM 522 CG TYR A 36 1.275 -10.520 -2.315 1.00 0.00 C ATOM 523 CD1 TYR A 36 2.157 -10.222 -3.361 1.00 0.00 C ATOM 524 CD2 TYR A 36 1.767 -11.023 -1.106 1.00 0.00 C ATOM 525 CE1 TYR A 36 3.531 -10.428 -3.199 1.00 0.00 C ATOM 526 CE2 TYR A 36 3.142 -11.230 -0.946 1.00 0.00 C ATOM 527 CZ TYR A 36 4.024 -10.932 -1.990 1.00 0.00 C ATOM 528 OH TYR A 36 5.378 -11.139 -1.830 1.00 0.00 O ATOM 0 H TYR A 36 -0.978 -10.050 -4.773 1.00 0.00 H new ATOM 0 HA TYR A 36 -0.182 -12.391 -3.126 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -0.387 -9.392 -3.068 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -0.688 -10.170 -1.527 1.00 0.00 H new ATOM 0 HD1 TYR A 36 1.776 -9.833 -4.294 1.00 0.00 H new ATOM 0 HD2 TYR A 36 1.088 -11.251 -0.298 1.00 0.00 H new ATOM 0 HE1 TYR A 36 4.211 -10.198 -4.006 1.00 0.00 H new ATOM 0 HE2 TYR A 36 3.523 -11.621 -0.014 1.00 0.00 H new ATOM 0 HH TYR A 36 5.874 -10.505 -2.389 1.00 0.00 H new ATOM 538 N THR A 37 -2.211 -12.478 -1.479 1.00 0.00 N ATOM 539 CA THR A 37 -3.537 -12.845 -0.889 1.00 0.00 C ATOM 540 C THR A 37 -3.716 -12.223 0.499 1.00 0.00 C ATOM 541 O THR A 37 -4.154 -12.876 1.426 1.00 0.00 O ATOM 542 CB THR A 37 -3.533 -14.371 -0.792 1.00 0.00 C ATOM 543 OG1 THR A 37 -4.728 -14.805 -0.159 1.00 0.00 O ATOM 544 CG2 THR A 37 -2.325 -14.839 0.022 1.00 0.00 C ATOM 0 H THR A 37 -1.394 -12.736 -0.925 1.00 0.00 H new ATOM 0 HA THR A 37 -4.359 -12.476 -1.502 1.00 0.00 H new ATOM 0 HB THR A 37 -3.473 -14.795 -1.794 1.00 0.00 H new ATOM 0 HG1 THR A 37 -4.798 -14.391 0.727 1.00 0.00 H new ATOM 0 HG21 THR A 37 -2.329 -15.927 0.087 1.00 0.00 H new ATOM 0 HG22 THR A 37 -1.408 -14.508 -0.465 1.00 0.00 H new ATOM 0 HG23 THR A 37 -2.376 -14.416 1.025 1.00 0.00 H new ATOM 552 N GLY A 38 -3.395 -10.971 0.651 1.00 0.00 N ATOM 553 CA GLY A 38 -3.562 -10.322 1.982 1.00 0.00 C ATOM 554 C GLY A 38 -3.595 -8.801 1.821 1.00 0.00 C ATOM 555 O GLY A 38 -3.074 -8.257 0.868 1.00 0.00 O ATOM 0 H GLY A 38 -3.025 -10.369 -0.085 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -4.484 -10.667 2.451 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -2.743 -10.609 2.641 1.00 0.00 H new ATOM 559 N VAL A 39 -4.193 -8.110 2.754 1.00 0.00 N ATOM 560 CA VAL A 39 -4.247 -6.622 2.666 1.00 0.00 C ATOM 561 C VAL A 39 -3.012 -6.025 3.346 1.00 0.00 C ATOM 562 O VAL A 39 -2.995 -4.876 3.740 1.00 0.00 O ATOM 563 CB VAL A 39 -5.521 -6.223 3.410 1.00 0.00 C ATOM 564 CG1 VAL A 39 -5.606 -4.698 3.502 1.00 0.00 C ATOM 565 CG2 VAL A 39 -6.740 -6.754 2.651 1.00 0.00 C ATOM 0 H VAL A 39 -4.647 -8.512 3.574 1.00 0.00 H new ATOM 0 HA VAL A 39 -4.257 -6.262 1.637 1.00 0.00 H new ATOM 0 HB VAL A 39 -5.501 -6.646 4.414 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -6.515 -4.416 4.033 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -4.738 -4.317 4.040 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -5.625 -4.273 2.498 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -7.650 -6.471 3.180 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -6.757 -6.330 1.647 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -6.682 -7.840 2.585 1.00 0.00 H new ATOM 575 N ARG A 40 -1.977 -6.808 3.479 1.00 0.00 N ATOM 576 CA ARG A 40 -0.727 -6.313 4.128 1.00 0.00 C ATOM 577 C ARG A 40 0.457 -6.471 3.171 1.00 0.00 C ATOM 578 O ARG A 40 1.479 -5.831 3.319 1.00 0.00 O ATOM 579 CB ARG A 40 -0.549 -7.176 5.376 1.00 0.00 C ATOM 580 CG ARG A 40 0.776 -6.811 6.049 1.00 0.00 C ATOM 581 CD ARG A 40 1.417 -8.048 6.684 1.00 0.00 C ATOM 582 NE ARG A 40 1.170 -9.167 5.731 1.00 0.00 N ATOM 583 CZ ARG A 40 0.830 -10.342 6.185 1.00 0.00 C ATOM 584 NH1 ARG A 40 1.374 -10.801 7.280 1.00 0.00 N ATOM 585 NH2 ARG A 40 -0.055 -11.059 5.548 1.00 0.00 N ATOM 0 H ARG A 40 -1.942 -7.777 3.164 1.00 0.00 H new ATOM 0 HA ARG A 40 -0.783 -5.255 4.385 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.378 -7.016 6.065 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -0.557 -8.232 5.108 1.00 0.00 H new ATOM 0 HG2 ARG A 40 1.456 -6.379 5.315 1.00 0.00 H new ATOM 0 HG3 ARG A 40 0.605 -6.051 6.812 1.00 0.00 H new ATOM 0 HD2 ARG A 40 2.485 -7.898 6.842 1.00 0.00 H new ATOM 0 HD3 ARG A 40 0.977 -8.260 7.659 1.00 0.00 H new ATOM 0 HE ARG A 40 1.266 -9.015 4.727 1.00 0.00 H new ATOM 0 HH11 ARG A 40 2.064 -10.241 7.780 1.00 0.00 H new ATOM 0 HH12 ARG A 40 1.108 -11.720 7.635 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -0.482 -10.701 4.694 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -0.320 -11.977 5.904 1.00 0.00 H new ATOM 599 N CYS A 41 0.322 -7.310 2.178 1.00 0.00 N ATOM 600 CA CYS A 41 1.433 -7.500 1.198 1.00 0.00 C ATOM 601 C CYS A 41 2.611 -8.217 1.865 1.00 0.00 C ATOM 602 O CYS A 41 3.651 -7.635 2.101 1.00 0.00 O ATOM 603 CB CYS A 41 1.855 -6.092 0.762 1.00 0.00 C ATOM 604 SG CYS A 41 0.405 -5.020 0.578 1.00 0.00 S ATOM 0 H CYS A 41 -0.510 -7.873 2.003 1.00 0.00 H new ATOM 0 HA CYS A 41 1.117 -8.107 0.350 1.00 0.00 H new ATOM 0 HB2 CYS A 41 2.537 -5.667 1.498 1.00 0.00 H new ATOM 0 HB3 CYS A 41 2.397 -6.145 -0.182 1.00 0.00 H new ATOM 0 HG CYS A 41 -0.657 -5.751 0.415 1.00 0.00 H new ATOM 609 N GLU A 42 2.456 -9.474 2.173 1.00 0.00 N ATOM 610 CA GLU A 42 3.571 -10.223 2.829 1.00 0.00 C ATOM 611 C GLU A 42 3.673 -11.655 2.288 1.00 0.00 C ATOM 612 O GLU A 42 4.740 -12.234 2.260 1.00 0.00 O ATOM 613 CB GLU A 42 3.218 -10.245 4.312 1.00 0.00 C ATOM 614 CG GLU A 42 4.339 -10.936 5.089 1.00 0.00 C ATOM 615 CD GLU A 42 3.893 -12.346 5.480 1.00 0.00 C ATOM 616 OE1 GLU A 42 3.892 -13.207 4.616 1.00 0.00 O ATOM 617 OE2 GLU A 42 3.561 -12.541 6.638 1.00 0.00 O ATOM 0 H GLU A 42 1.610 -10.016 2.001 1.00 0.00 H new ATOM 0 HA GLU A 42 4.534 -9.751 2.637 1.00 0.00 H new ATOM 0 HB2 GLU A 42 3.079 -9.228 4.679 1.00 0.00 H new ATOM 0 HB3 GLU A 42 2.276 -10.771 4.465 1.00 0.00 H new ATOM 0 HG2 GLU A 42 5.242 -10.984 4.480 1.00 0.00 H new ATOM 0 HG3 GLU A 42 4.586 -10.361 5.981 1.00 0.00 H new ATOM 624 N HIS A 43 2.583 -12.242 1.856 1.00 0.00 N ATOM 625 CA HIS A 43 2.665 -13.634 1.326 1.00 0.00 C ATOM 626 C HIS A 43 2.073 -13.726 -0.088 1.00 0.00 C ATOM 627 O HIS A 43 0.909 -13.432 -0.322 1.00 0.00 O ATOM 628 CB HIS A 43 1.881 -14.505 2.314 1.00 0.00 C ATOM 629 CG HIS A 43 0.521 -13.917 2.571 1.00 0.00 C ATOM 630 ND1 HIS A 43 0.118 -12.772 3.213 1.00 0.00 N flip ATOM 631 CD2 HIS A 43 -0.642 -14.551 2.165 1.00 0.00 C flip ATOM 632 CE1 HIS A 43 -1.272 -12.697 3.208 1.00 0.00 C flip ATOM 633 NE2 HIS A 43 -1.679 -13.794 2.565 1.00 0.00 N flip ATOM 0 H HIS A 43 1.653 -11.822 1.848 1.00 0.00 H new ATOM 0 HA HIS A 43 3.700 -13.966 1.240 1.00 0.00 H new ATOM 0 HB2 HIS A 43 1.778 -15.514 1.916 1.00 0.00 H new ATOM 0 HB3 HIS A 43 2.431 -14.587 3.251 1.00 0.00 H new ATOM 0 HD2 HIS A 43 -0.704 -15.484 1.625 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -1.889 -11.919 3.633 1.00 0.00 H new ATOM 0 HE2 HIS A 43 -2.657 -14.029 2.398 1.00 0.00 H new ATOM 641 N PHE A 44 2.885 -14.139 -1.027 1.00 0.00 N ATOM 642 CA PHE A 44 2.426 -14.275 -2.440 1.00 0.00 C ATOM 643 C PHE A 44 1.707 -15.615 -2.622 1.00 0.00 C ATOM 644 O PHE A 44 2.326 -16.658 -2.701 1.00 0.00 O ATOM 645 CB PHE A 44 3.720 -14.237 -3.258 1.00 0.00 C ATOM 646 CG PHE A 44 3.414 -14.240 -4.738 1.00 0.00 C ATOM 647 CD1 PHE A 44 2.701 -13.180 -5.313 1.00 0.00 C ATOM 648 CD2 PHE A 44 3.857 -15.300 -5.538 1.00 0.00 C ATOM 649 CE1 PHE A 44 2.432 -13.182 -6.687 1.00 0.00 C ATOM 650 CE2 PHE A 44 3.587 -15.302 -6.912 1.00 0.00 C ATOM 651 CZ PHE A 44 2.875 -14.242 -7.486 1.00 0.00 C ATOM 0 H PHE A 44 3.861 -14.391 -0.871 1.00 0.00 H new ATOM 0 HA PHE A 44 1.725 -13.497 -2.742 1.00 0.00 H new ATOM 0 HB2 PHE A 44 4.293 -13.346 -3.001 1.00 0.00 H new ATOM 0 HB3 PHE A 44 4.340 -15.098 -3.008 1.00 0.00 H new ATOM 0 HD1 PHE A 44 2.359 -12.362 -4.697 1.00 0.00 H new ATOM 0 HD2 PHE A 44 4.407 -16.117 -5.095 1.00 0.00 H new ATOM 0 HE1 PHE A 44 1.882 -12.365 -7.130 1.00 0.00 H new ATOM 0 HE2 PHE A 44 3.928 -16.121 -7.528 1.00 0.00 H new ATOM 0 HZ PHE A 44 2.668 -14.242 -8.546 1.00 0.00 H new ATOM 661 N PHE A 45 0.404 -15.596 -2.676 1.00 0.00 N ATOM 662 CA PHE A 45 -0.358 -16.867 -2.836 1.00 0.00 C ATOM 663 C PHE A 45 -0.043 -17.508 -4.197 1.00 0.00 C ATOM 664 O PHE A 45 -0.074 -18.713 -4.347 1.00 0.00 O ATOM 665 CB PHE A 45 -1.835 -16.444 -2.707 1.00 0.00 C ATOM 666 CG PHE A 45 -2.596 -16.652 -4.002 1.00 0.00 C ATOM 667 CD1 PHE A 45 -2.793 -17.946 -4.500 1.00 0.00 C ATOM 668 CD2 PHE A 45 -3.109 -15.550 -4.697 1.00 0.00 C ATOM 669 CE1 PHE A 45 -3.501 -18.137 -5.692 1.00 0.00 C ATOM 670 CE2 PHE A 45 -3.818 -15.741 -5.889 1.00 0.00 C ATOM 671 CZ PHE A 45 -4.014 -17.035 -6.387 1.00 0.00 C ATOM 0 H PHE A 45 -0.168 -14.753 -2.616 1.00 0.00 H new ATOM 0 HA PHE A 45 -0.100 -17.624 -2.095 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -2.309 -17.018 -1.911 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -1.888 -15.394 -2.419 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -2.399 -18.797 -3.964 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -2.958 -14.552 -4.313 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -3.652 -19.135 -6.076 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -4.214 -14.891 -6.424 1.00 0.00 H new ATOM 0 HZ PHE A 45 -4.561 -17.183 -7.307 1.00 0.00 H new ATOM 681 N LEU A 46 0.258 -16.713 -5.186 1.00 0.00 N ATOM 682 CA LEU A 46 0.572 -17.280 -6.528 1.00 0.00 C ATOM 683 C LEU A 46 2.046 -17.689 -6.596 1.00 0.00 C ATOM 684 O LEU A 46 2.553 -17.826 -7.697 1.00 0.00 O ATOM 685 CB LEU A 46 0.282 -16.149 -7.514 1.00 0.00 C ATOM 686 CG LEU A 46 -1.220 -15.866 -7.541 1.00 0.00 C ATOM 687 CD1 LEU A 46 -1.452 -14.354 -7.578 1.00 0.00 C ATOM 688 CD2 LEU A 46 -1.838 -16.506 -8.786 1.00 0.00 C ATOM 689 OXT LEU A 46 2.642 -17.859 -5.545 1.00 0.00 O ATOM 0 H LEU A 46 0.300 -15.696 -5.123 1.00 0.00 H new ATOM 0 HA LEU A 46 -0.015 -18.171 -6.748 1.00 0.00 H new ATOM 0 HB2 LEU A 46 0.827 -15.251 -7.223 1.00 0.00 H new ATOM 0 HB3 LEU A 46 0.629 -16.423 -8.510 1.00 0.00 H new ATOM 0 HG LEU A 46 -1.685 -16.285 -6.648 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -2.523 -14.151 -7.597 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -1.012 -13.897 -6.692 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -0.987 -13.936 -8.471 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -2.909 -16.304 -8.805 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -1.374 -16.087 -9.679 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -1.672 -17.583 -8.762 1.00 0.00 H new