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 37 THR OG1 : rot 14:sc= 0.437 USER MOD Set 1.2: A 43 HIS : no HE2:sc= -13.1! C(o=-13!,f=-12!) USER MOD Set 2.1: A 16 HIS : no HD1:sc= -10! C(o=-16!,f=-19!) USER MOD Set 2.2: A 36 TYR OH : rot 130:sc= -6.18! USER MOD Set 3.1: A 32 CYS SG : rot -70:sc= -2.5! USER MOD Set 3.2: A 41 CYS SG : rot 27:sc= -8.47! USER MOD Set 4.1: A 6 CYS SG : rot 165:sc= -1.08! USER MOD Set 4.2: A 14 CYS SG : rot -145:sc= -1.08! USER MOD Set 4.3: A 19 CYS SG : rot 43:sc= -0.171! USER MOD Set 4.4: A 30 CYS SG : rot -151:sc= 1.28! USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 122:sc= 0.716 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 -23:sc= 0.93 USER MOD Single : A 10 MET CE :methyl -159:sc= 0 (180deg=-0.602) USER MOD Single : A 11 ASN : amide:sc= -2.07! C(o=-2.1!,f=-8.3!) USER MOD Single : A 13 TYR OH : rot -124:sc= 0.0892 USER MOD Single : A 18 GLN : amide:sc= -0.147 K(o=-0.15,f=-2!) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 47:sc= 0.327 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 ASN : amide:sc= -2.78! C(o=-2.8!,f=-2.6!) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 19 N SER A 2 -7.821 11.664 -4.429 1.00 0.00 N ATOM 20 CA SER A 2 -6.707 12.478 -3.861 1.00 0.00 C ATOM 21 C SER A 2 -5.849 11.622 -2.926 1.00 0.00 C ATOM 22 O SER A 2 -6.261 11.272 -1.837 1.00 0.00 O ATOM 23 CB SER A 2 -7.393 13.600 -3.085 1.00 0.00 C ATOM 24 OG SER A 2 -7.262 14.818 -3.805 1.00 0.00 O ATOM 0 HA SER A 2 -6.042 12.865 -4.633 1.00 0.00 H new ATOM 0 HB2 SER A 2 -8.447 13.364 -2.937 1.00 0.00 H new ATOM 0 HB3 SER A 2 -6.946 13.699 -2.096 1.00 0.00 H new ATOM 0 HG SER A 2 -7.703 15.540 -3.310 1.00 0.00 H new ATOM 30 N ILE A 3 -4.660 11.284 -3.341 1.00 0.00 N ATOM 31 CA ILE A 3 -3.775 10.451 -2.474 1.00 0.00 C ATOM 32 C ILE A 3 -2.365 11.044 -2.434 1.00 0.00 C ATOM 33 O ILE A 3 -1.984 11.828 -3.281 1.00 0.00 O ATOM 34 CB ILE A 3 -3.758 9.073 -3.134 1.00 0.00 C ATOM 35 CG1 ILE A 3 -2.994 8.096 -2.239 1.00 0.00 C ATOM 36 CG2 ILE A 3 -3.064 9.164 -4.495 1.00 0.00 C ATOM 37 CD1 ILE A 3 -3.700 6.738 -2.247 1.00 0.00 C ATOM 0 H ILE A 3 -4.261 11.547 -4.242 1.00 0.00 H new ATOM 0 HA ILE A 3 -4.130 10.405 -1.444 1.00 0.00 H new ATOM 0 HB ILE A 3 -4.781 8.723 -3.273 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -1.969 7.987 -2.593 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -2.940 8.484 -1.222 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -3.053 8.180 -4.964 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -3.604 9.864 -5.133 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -2.040 9.513 -4.359 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -3.156 6.041 -1.609 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -4.717 6.854 -1.872 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -3.731 6.350 -3.265 1.00 0.00 H new ATOM 49 N THR A 4 -1.586 10.676 -1.454 1.00 0.00 N ATOM 50 CA THR A 4 -0.199 11.217 -1.358 1.00 0.00 C ATOM 51 C THR A 4 0.811 10.073 -1.242 1.00 0.00 C ATOM 52 O THR A 4 0.454 8.911 -1.271 1.00 0.00 O ATOM 53 CB THR A 4 -0.195 12.068 -0.088 1.00 0.00 C ATOM 54 OG1 THR A 4 -1.529 12.420 0.249 1.00 0.00 O ATOM 55 CG2 THR A 4 0.626 13.337 -0.323 1.00 0.00 C ATOM 0 H THR A 4 -1.849 10.024 -0.715 1.00 0.00 H new ATOM 0 HA THR A 4 0.080 11.796 -2.238 1.00 0.00 H new ATOM 0 HB THR A 4 0.248 11.498 0.729 1.00 0.00 H new ATOM 0 HG1 THR A 4 -1.736 12.093 1.149 1.00 0.00 H new ATOM 0 HG21 THR A 4 0.628 13.942 0.583 1.00 0.00 H new ATOM 0 HG22 THR A 4 1.650 13.066 -0.580 1.00 0.00 H new ATOM 0 HG23 THR A 4 0.186 13.909 -1.140 1.00 0.00 H new ATOM 63 N LYS A 5 2.070 10.391 -1.109 1.00 0.00 N ATOM 64 CA LYS A 5 3.102 9.320 -0.991 1.00 0.00 C ATOM 65 C LYS A 5 3.707 9.319 0.415 1.00 0.00 C ATOM 66 O LYS A 5 3.461 10.206 1.208 1.00 0.00 O ATOM 67 CB LYS A 5 4.164 9.678 -2.032 1.00 0.00 C ATOM 68 CG LYS A 5 4.329 8.516 -3.013 1.00 0.00 C ATOM 69 CD LYS A 5 3.750 8.908 -4.373 1.00 0.00 C ATOM 70 CE LYS A 5 4.590 8.278 -5.487 1.00 0.00 C ATOM 71 NZ LYS A 5 5.623 9.302 -5.813 1.00 0.00 N ATOM 0 H LYS A 5 2.429 11.345 -1.077 1.00 0.00 H new ATOM 0 HA LYS A 5 2.686 8.326 -1.157 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.873 10.582 -2.568 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.113 9.890 -1.540 1.00 0.00 H new ATOM 0 HG2 LYS A 5 5.384 8.260 -3.115 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.821 7.630 -2.632 1.00 0.00 H new ATOM 0 HD2 LYS A 5 2.715 8.573 -4.450 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.743 9.993 -4.478 1.00 0.00 H new ATOM 0 HE2 LYS A 5 5.048 7.346 -5.157 1.00 0.00 H new ATOM 0 HE3 LYS A 5 3.978 8.042 -6.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 6.240 8.944 -6.570 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 5.157 10.176 -6.130 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 6.194 9.501 -4.967 1.00 0.00 H new ATOM 85 N CYS A 6 4.498 8.329 0.729 1.00 0.00 N ATOM 86 CA CYS A 6 5.118 8.271 2.085 1.00 0.00 C ATOM 87 C CYS A 6 6.611 8.601 1.999 1.00 0.00 C ATOM 88 O CYS A 6 7.079 9.151 1.023 1.00 0.00 O ATOM 89 CB CYS A 6 4.915 6.830 2.551 1.00 0.00 C ATOM 90 SG CYS A 6 3.149 6.433 2.537 1.00 0.00 S ATOM 0 H CYS A 6 4.742 7.559 0.107 1.00 0.00 H new ATOM 0 HA CYS A 6 4.673 8.989 2.773 1.00 0.00 H new ATOM 0 HB2 CYS A 6 5.457 6.146 1.898 1.00 0.00 H new ATOM 0 HB3 CYS A 6 5.320 6.701 3.555 1.00 0.00 H new ATOM 0 HG CYS A 6 2.993 5.145 2.620 1.00 0.00 H new ATOM 95 N SER A 7 7.360 8.270 3.016 1.00 0.00 N ATOM 96 CA SER A 7 8.822 8.565 2.993 1.00 0.00 C ATOM 97 C SER A 7 9.623 7.292 3.280 1.00 0.00 C ATOM 98 O SER A 7 9.097 6.197 3.258 1.00 0.00 O ATOM 99 CB SER A 7 9.034 9.595 4.101 1.00 0.00 C ATOM 100 OG SER A 7 9.829 10.663 3.603 1.00 0.00 O ATOM 0 H SER A 7 7.023 7.809 3.861 1.00 0.00 H new ATOM 0 HA SER A 7 9.154 8.936 2.023 1.00 0.00 H new ATOM 0 HB2 SER A 7 8.073 9.974 4.450 1.00 0.00 H new ATOM 0 HB3 SER A 7 9.524 9.130 4.957 1.00 0.00 H new ATOM 0 HG SER A 7 9.966 11.327 4.311 1.00 0.00 H new ATOM 106 N SER A 8 10.893 7.426 3.550 1.00 0.00 N ATOM 107 CA SER A 8 11.726 6.224 3.839 1.00 0.00 C ATOM 108 C SER A 8 11.587 5.822 5.311 1.00 0.00 C ATOM 109 O SER A 8 12.306 4.976 5.803 1.00 0.00 O ATOM 110 CB SER A 8 13.160 6.653 3.536 1.00 0.00 C ATOM 111 OG SER A 8 14.053 5.626 3.943 1.00 0.00 O ATOM 0 H SER A 8 11.390 8.316 3.583 1.00 0.00 H new ATOM 0 HA SER A 8 11.423 5.362 3.245 1.00 0.00 H new ATOM 0 HB2 SER A 8 13.275 6.850 2.470 1.00 0.00 H new ATOM 0 HB3 SER A 8 13.392 7.581 4.058 1.00 0.00 H new ATOM 0 HG SER A 8 13.622 5.068 4.624 1.00 0.00 H new ATOM 117 N ASP A 9 10.670 6.424 6.017 1.00 0.00 N ATOM 118 CA ASP A 9 10.489 6.075 7.455 1.00 0.00 C ATOM 119 C ASP A 9 9.002 5.895 7.776 1.00 0.00 C ATOM 120 O ASP A 9 8.574 6.071 8.899 1.00 0.00 O ATOM 121 CB ASP A 9 11.065 7.264 8.226 1.00 0.00 C ATOM 122 CG ASP A 9 12.568 7.062 8.426 1.00 0.00 C ATOM 123 OD1 ASP A 9 13.308 7.298 7.485 1.00 0.00 O ATOM 124 OD2 ASP A 9 12.953 6.675 9.517 1.00 0.00 O ATOM 0 H ASP A 9 10.039 7.142 5.661 1.00 0.00 H new ATOM 0 HA ASP A 9 10.984 5.140 7.718 1.00 0.00 H new ATOM 0 HB2 ASP A 9 10.881 8.189 7.680 1.00 0.00 H new ATOM 0 HB3 ASP A 9 10.568 7.360 9.192 1.00 0.00 H new ATOM 129 N MET A 10 8.213 5.544 6.798 1.00 0.00 N ATOM 130 CA MET A 10 6.755 5.352 7.049 1.00 0.00 C ATOM 131 C MET A 10 6.220 4.195 6.201 1.00 0.00 C ATOM 132 O MET A 10 5.028 4.044 6.022 1.00 0.00 O ATOM 133 CB MET A 10 6.103 6.670 6.631 1.00 0.00 C ATOM 134 CG MET A 10 4.966 7.006 7.598 1.00 0.00 C ATOM 135 SD MET A 10 3.588 7.737 6.679 1.00 0.00 S ATOM 136 CE MET A 10 4.491 9.153 6.006 1.00 0.00 C ATOM 0 H MET A 10 8.513 5.382 5.837 1.00 0.00 H new ATOM 0 HA MET A 10 6.544 5.106 8.090 1.00 0.00 H new ATOM 0 HB2 MET A 10 6.843 7.470 6.631 1.00 0.00 H new ATOM 0 HB3 MET A 10 5.719 6.591 5.614 1.00 0.00 H new ATOM 0 HG2 MET A 10 4.635 6.105 8.114 1.00 0.00 H new ATOM 0 HG3 MET A 10 5.317 7.700 8.361 1.00 0.00 H new ATOM 0 HE1 MET A 10 3.785 9.933 5.721 1.00 0.00 H new ATOM 0 HE2 MET A 10 5.174 9.541 6.761 1.00 0.00 H new ATOM 0 HE3 MET A 10 5.059 8.839 5.130 1.00 0.00 H new ATOM 146 N ASN A 11 7.092 3.378 5.677 1.00 0.00 N ATOM 147 CA ASN A 11 6.631 2.231 4.842 1.00 0.00 C ATOM 148 C ASN A 11 6.908 0.908 5.559 1.00 0.00 C ATOM 149 O ASN A 11 7.595 0.046 5.049 1.00 0.00 O ATOM 150 CB ASN A 11 7.449 2.324 3.554 1.00 0.00 C ATOM 151 CG ASN A 11 8.918 2.024 3.859 1.00 0.00 C ATOM 152 OD1 ASN A 11 9.286 1.827 5.000 1.00 0.00 O ATOM 153 ND2 ASN A 11 9.779 1.978 2.879 1.00 0.00 N ATOM 0 H ASN A 11 8.103 3.454 5.790 1.00 0.00 H new ATOM 0 HA ASN A 11 5.559 2.268 4.648 1.00 0.00 H new ATOM 0 HB2 ASN A 11 7.068 1.617 2.817 1.00 0.00 H new ATOM 0 HB3 ASN A 11 7.353 3.319 3.121 1.00 0.00 H new ATOM 0 HD21 ASN A 11 10.760 1.777 3.071 1.00 0.00 H new ATOM 0 HD22 ASN A 11 9.471 2.143 1.921 1.00 0.00 H new ATOM 160 N GLY A 12 6.379 0.740 6.740 1.00 0.00 N ATOM 161 CA GLY A 12 6.612 -0.528 7.489 1.00 0.00 C ATOM 162 C GLY A 12 5.307 -1.324 7.564 1.00 0.00 C ATOM 163 O GLY A 12 4.783 -1.574 8.631 1.00 0.00 O ATOM 0 H GLY A 12 5.795 1.426 7.219 1.00 0.00 H new ATOM 0 HA2 GLY A 12 7.383 -1.119 6.994 1.00 0.00 H new ATOM 0 HA3 GLY A 12 6.975 -0.308 8.493 1.00 0.00 H new ATOM 167 N TYR A 13 4.780 -1.721 6.439 1.00 0.00 N ATOM 168 CA TYR A 13 3.508 -2.499 6.444 1.00 0.00 C ATOM 169 C TYR A 13 3.347 -3.257 5.124 1.00 0.00 C ATOM 170 O TYR A 13 3.085 -4.443 5.104 1.00 0.00 O ATOM 171 CB TYR A 13 2.405 -1.451 6.596 1.00 0.00 C ATOM 172 CG TYR A 13 1.057 -2.124 6.529 1.00 0.00 C ATOM 173 CD1 TYR A 13 0.671 -3.017 7.535 1.00 0.00 C ATOM 174 CD2 TYR A 13 0.191 -1.857 5.462 1.00 0.00 C ATOM 175 CE1 TYR A 13 -0.580 -3.642 7.475 1.00 0.00 C ATOM 176 CE2 TYR A 13 -1.060 -2.482 5.401 1.00 0.00 C ATOM 177 CZ TYR A 13 -1.445 -3.374 6.408 1.00 0.00 C ATOM 178 OH TYR A 13 -2.679 -3.990 6.349 1.00 0.00 O ATOM 0 H TYR A 13 5.175 -1.541 5.516 1.00 0.00 H new ATOM 0 HA TYR A 13 3.480 -3.241 7.242 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.515 -0.928 7.546 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.489 -0.703 5.808 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.339 -3.224 8.358 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.488 -1.168 4.685 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.878 -4.331 8.252 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.728 -2.276 4.577 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.766 -4.466 5.497 1.00 0.00 H new ATOM 188 N CYS A 14 3.500 -2.577 4.021 1.00 0.00 N ATOM 189 CA CYS A 14 3.352 -3.253 2.699 1.00 0.00 C ATOM 190 C CYS A 14 4.725 -3.487 2.065 1.00 0.00 C ATOM 191 O CYS A 14 5.466 -2.560 1.805 1.00 0.00 O ATOM 192 CB CYS A 14 2.527 -2.283 1.851 1.00 0.00 C ATOM 193 SG CYS A 14 3.373 -0.685 1.762 1.00 0.00 S ATOM 0 H CYS A 14 3.721 -1.582 3.977 1.00 0.00 H new ATOM 0 HA CYS A 14 2.874 -4.229 2.785 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.387 -2.688 0.849 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.535 -2.157 2.285 1.00 0.00 H new ATOM 0 HG CYS A 14 2.493 0.272 1.745 1.00 0.00 H new ATOM 198 N LEU A 15 5.069 -4.721 1.810 1.00 0.00 N ATOM 199 CA LEU A 15 6.394 -5.013 1.187 1.00 0.00 C ATOM 200 C LEU A 15 6.268 -5.023 -0.339 1.00 0.00 C ATOM 201 O LEU A 15 7.053 -4.422 -1.043 1.00 0.00 O ATOM 202 CB LEU A 15 6.791 -6.406 1.693 1.00 0.00 C ATOM 203 CG LEU A 15 6.625 -6.498 3.217 1.00 0.00 C ATOM 204 CD1 LEU A 15 7.512 -7.623 3.752 1.00 0.00 C ATOM 205 CD2 LEU A 15 7.038 -5.177 3.877 1.00 0.00 C ATOM 0 H LEU A 15 4.491 -5.539 2.006 1.00 0.00 H new ATOM 0 HA LEU A 15 7.138 -4.261 1.448 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.175 -7.163 1.209 1.00 0.00 H new ATOM 0 HB3 LEU A 15 7.826 -6.616 1.422 1.00 0.00 H new ATOM 0 HG LEU A 15 5.579 -6.701 3.449 1.00 0.00 H new ATOM 0 HD11 LEU A 15 7.398 -7.693 4.834 1.00 0.00 H new ATOM 0 HD12 LEU A 15 7.217 -8.567 3.294 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.553 -7.412 3.510 1.00 0.00 H new ATOM 0 HD21 LEU A 15 6.915 -5.256 4.957 1.00 0.00 H new ATOM 0 HD22 LEU A 15 8.082 -4.965 3.645 1.00 0.00 H new ATOM 0 HD23 LEU A 15 6.411 -4.370 3.499 1.00 0.00 H new ATOM 217 N HIS A 16 5.288 -5.716 -0.852 1.00 0.00 N ATOM 218 CA HIS A 16 5.109 -5.783 -2.331 1.00 0.00 C ATOM 219 C HIS A 16 3.951 -4.881 -2.766 1.00 0.00 C ATOM 220 O HIS A 16 2.911 -5.347 -3.186 1.00 0.00 O ATOM 221 CB HIS A 16 4.792 -7.254 -2.622 1.00 0.00 C ATOM 222 CG HIS A 16 5.721 -8.126 -1.825 1.00 0.00 C ATOM 223 ND1 HIS A 16 5.514 -8.378 -0.479 1.00 0.00 N ATOM 224 CD2 HIS A 16 6.874 -8.793 -2.159 1.00 0.00 C ATOM 225 CE1 HIS A 16 6.519 -9.162 -0.054 1.00 0.00 C ATOM 226 NE2 HIS A 16 7.378 -9.447 -1.038 1.00 0.00 N ATOM 0 H HIS A 16 4.602 -6.240 -0.309 1.00 0.00 H new ATOM 0 HA HIS A 16 5.991 -5.442 -2.873 1.00 0.00 H new ATOM 0 HB2 HIS A 16 3.756 -7.473 -2.363 1.00 0.00 H new ATOM 0 HB3 HIS A 16 4.905 -7.459 -3.687 1.00 0.00 H new ATOM 0 HD2 HIS A 16 7.322 -8.808 -3.142 1.00 0.00 H new ATOM 0 HE1 HIS A 16 6.621 -9.519 0.960 1.00 0.00 H new ATOM 0 HE2 HIS A 16 8.220 -10.020 -0.980 1.00 0.00 H new ATOM 234 N GLY A 17 4.126 -3.592 -2.669 1.00 0.00 N ATOM 235 CA GLY A 17 3.040 -2.657 -3.076 1.00 0.00 C ATOM 236 C GLY A 17 3.553 -1.219 -3.001 1.00 0.00 C ATOM 237 O GLY A 17 4.729 -0.978 -2.820 1.00 0.00 O ATOM 0 H GLY A 17 4.976 -3.145 -2.325 1.00 0.00 H new ATOM 0 HA2 GLY A 17 2.710 -2.885 -4.090 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.175 -2.781 -2.424 1.00 0.00 H new ATOM 241 N GLN A 18 2.680 -0.259 -3.142 1.00 0.00 N ATOM 242 CA GLN A 18 3.124 1.164 -3.081 1.00 0.00 C ATOM 243 C GLN A 18 2.514 1.860 -1.861 1.00 0.00 C ATOM 244 O GLN A 18 1.350 1.689 -1.552 1.00 0.00 O ATOM 245 CB GLN A 18 2.606 1.795 -4.373 1.00 0.00 C ATOM 246 CG GLN A 18 3.332 1.177 -5.569 1.00 0.00 C ATOM 247 CD GLN A 18 4.482 2.091 -5.996 1.00 0.00 C ATOM 248 OE1 GLN A 18 4.858 2.992 -5.273 1.00 0.00 O ATOM 249 NE2 GLN A 18 5.061 1.895 -7.149 1.00 0.00 N ATOM 0 H GLN A 18 1.681 -0.397 -3.296 1.00 0.00 H new ATOM 0 HA GLN A 18 4.206 1.254 -2.987 1.00 0.00 H new ATOM 0 HB2 GLN A 18 1.532 1.634 -4.463 1.00 0.00 H new ATOM 0 HB3 GLN A 18 2.767 2.873 -4.354 1.00 0.00 H new ATOM 0 HG2 GLN A 18 3.715 0.191 -5.305 1.00 0.00 H new ATOM 0 HG3 GLN A 18 2.637 1.038 -6.397 1.00 0.00 H new ATOM 0 HE21 GLN A 18 4.745 1.139 -7.756 1.00 0.00 H new ATOM 0 HE22 GLN A 18 5.829 2.498 -7.443 1.00 0.00 H new ATOM 258 N CYS A 19 3.290 2.648 -1.168 1.00 0.00 N ATOM 259 CA CYS A 19 2.756 3.360 0.030 1.00 0.00 C ATOM 260 C CYS A 19 2.080 4.666 -0.394 1.00 0.00 C ATOM 261 O CYS A 19 2.486 5.304 -1.344 1.00 0.00 O ATOM 262 CB CYS A 19 3.980 3.647 0.900 1.00 0.00 C ATOM 263 SG CYS A 19 3.532 3.476 2.646 1.00 0.00 S ATOM 0 H CYS A 19 4.271 2.830 -1.379 1.00 0.00 H new ATOM 0 HA CYS A 19 2.009 2.772 0.563 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.786 2.957 0.651 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.350 4.654 0.705 1.00 0.00 H new ATOM 0 HG CYS A 19 2.794 2.418 2.803 1.00 0.00 H new ATOM 268 N ILE A 20 1.050 5.067 0.302 1.00 0.00 N ATOM 269 CA ILE A 20 0.347 6.331 -0.064 1.00 0.00 C ATOM 270 C ILE A 20 -0.455 6.857 1.130 1.00 0.00 C ATOM 271 O ILE A 20 -0.394 6.322 2.219 1.00 0.00 O ATOM 272 CB ILE A 20 -0.597 5.943 -1.202 1.00 0.00 C ATOM 273 CG1 ILE A 20 -1.391 4.705 -0.798 1.00 0.00 C ATOM 274 CG2 ILE A 20 0.208 5.642 -2.467 1.00 0.00 C ATOM 275 CD1 ILE A 20 -2.250 4.247 -1.978 1.00 0.00 C ATOM 0 H ILE A 20 0.665 4.574 1.108 1.00 0.00 H new ATOM 0 HA ILE A 20 1.043 7.118 -0.355 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.279 6.769 -1.401 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -0.713 3.907 -0.496 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.023 4.929 0.061 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -0.471 5.366 -3.274 1.00 0.00 H new ATOM 0 HG22 ILE A 20 0.775 6.527 -2.757 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.895 4.818 -2.274 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -2.819 3.362 -1.692 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -2.937 5.045 -2.259 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -1.607 4.007 -2.825 1.00 0.00 H new ATOM 287 N TYR A 21 -1.213 7.902 0.929 1.00 0.00 N ATOM 288 CA TYR A 21 -2.025 8.464 2.045 1.00 0.00 C ATOM 289 C TYR A 21 -3.437 8.791 1.547 1.00 0.00 C ATOM 290 O TYR A 21 -3.614 9.572 0.632 1.00 0.00 O ATOM 291 CB TYR A 21 -1.290 9.739 2.465 1.00 0.00 C ATOM 292 CG TYR A 21 -2.202 10.597 3.306 1.00 0.00 C ATOM 293 CD1 TYR A 21 -3.153 11.418 2.690 1.00 0.00 C ATOM 294 CD2 TYR A 21 -2.098 10.572 4.702 1.00 0.00 C ATOM 295 CE1 TYR A 21 -4.000 12.215 3.469 1.00 0.00 C ATOM 296 CE2 TYR A 21 -2.945 11.369 5.482 1.00 0.00 C ATOM 297 CZ TYR A 21 -3.896 12.191 4.864 1.00 0.00 C ATOM 298 OH TYR A 21 -4.731 12.977 5.632 1.00 0.00 O ATOM 0 H TYR A 21 -1.304 8.391 0.038 1.00 0.00 H new ATOM 0 HA TYR A 21 -2.133 7.768 2.877 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.392 9.484 3.029 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -0.966 10.291 1.583 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -3.234 11.437 1.613 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -1.364 9.938 5.177 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -4.734 12.849 2.993 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -2.865 11.350 6.559 1.00 0.00 H new ATOM 0 HH TYR A 21 -4.528 12.840 6.581 1.00 0.00 H new ATOM 308 N LEU A 22 -4.439 8.194 2.130 1.00 0.00 N ATOM 309 CA LEU A 22 -5.834 8.464 1.674 1.00 0.00 C ATOM 310 C LEU A 22 -6.353 9.784 2.250 1.00 0.00 C ATOM 311 O LEU A 22 -6.249 10.045 3.432 1.00 0.00 O ATOM 312 CB LEU A 22 -6.646 7.286 2.211 1.00 0.00 C ATOM 313 CG LEU A 22 -6.429 6.064 1.331 1.00 0.00 C ATOM 314 CD1 LEU A 22 -7.465 5.007 1.697 1.00 0.00 C ATOM 315 CD2 LEU A 22 -6.589 6.447 -0.140 1.00 0.00 C ATOM 0 H LEU A 22 -4.354 7.532 2.901 1.00 0.00 H new ATOM 0 HA LEU A 22 -5.902 8.558 0.590 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -6.348 7.065 3.236 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -7.705 7.544 2.236 1.00 0.00 H new ATOM 0 HG LEU A 22 -5.424 5.673 1.487 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -7.321 4.125 1.073 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -7.350 4.733 2.746 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -8.466 5.407 1.534 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -6.432 5.567 -0.764 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -7.593 6.836 -0.307 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -5.856 7.211 -0.399 1.00 0.00 H new ATOM 327 N VAL A 23 -6.921 10.616 1.416 1.00 0.00 N ATOM 328 CA VAL A 23 -7.458 11.917 1.907 1.00 0.00 C ATOM 329 C VAL A 23 -8.901 11.736 2.386 1.00 0.00 C ATOM 330 O VAL A 23 -9.367 12.438 3.262 1.00 0.00 O ATOM 331 CB VAL A 23 -7.403 12.857 0.704 1.00 0.00 C ATOM 332 CG1 VAL A 23 -8.443 12.429 -0.331 1.00 0.00 C ATOM 333 CG2 VAL A 23 -7.700 14.284 1.167 1.00 0.00 C ATOM 0 H VAL A 23 -7.036 10.449 0.416 1.00 0.00 H new ATOM 0 HA VAL A 23 -6.887 12.310 2.748 1.00 0.00 H new ATOM 0 HB VAL A 23 -6.411 12.816 0.254 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -8.402 13.101 -1.188 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -8.233 11.411 -0.658 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -9.437 12.469 0.114 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -7.662 14.959 0.312 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -8.693 14.322 1.615 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -6.957 14.589 1.904 1.00 0.00 H new ATOM 343 N ASP A 24 -9.606 10.786 1.832 1.00 0.00 N ATOM 344 CA ASP A 24 -11.009 10.551 2.276 1.00 0.00 C ATOM 345 C ASP A 24 -10.984 9.771 3.590 1.00 0.00 C ATOM 346 O ASP A 24 -11.926 9.783 4.358 1.00 0.00 O ATOM 347 CB ASP A 24 -11.648 9.720 1.162 1.00 0.00 C ATOM 348 CG ASP A 24 -11.384 10.386 -0.189 1.00 0.00 C ATOM 349 OD1 ASP A 24 -10.288 10.223 -0.703 1.00 0.00 O ATOM 350 OD2 ASP A 24 -12.280 11.047 -0.687 1.00 0.00 O ATOM 0 H ASP A 24 -9.272 10.165 1.094 1.00 0.00 H new ATOM 0 HA ASP A 24 -11.565 11.473 2.447 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -11.239 8.710 1.167 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -12.721 9.630 1.331 1.00 0.00 H new ATOM 355 N MET A 25 -9.891 9.114 3.855 1.00 0.00 N ATOM 356 CA MET A 25 -9.751 8.344 5.119 1.00 0.00 C ATOM 357 C MET A 25 -8.328 8.540 5.640 1.00 0.00 C ATOM 358 O MET A 25 -7.552 7.611 5.704 1.00 0.00 O ATOM 359 CB MET A 25 -9.994 6.884 4.734 1.00 0.00 C ATOM 360 CG MET A 25 -11.325 6.414 5.322 1.00 0.00 C ATOM 361 SD MET A 25 -11.159 4.707 5.902 1.00 0.00 S ATOM 362 CE MET A 25 -12.889 4.459 6.376 1.00 0.00 C ATOM 0 H MET A 25 -9.078 9.078 3.240 1.00 0.00 H new ATOM 0 HA MET A 25 -10.445 8.660 5.898 1.00 0.00 H new ATOM 0 HB2 MET A 25 -10.007 6.781 3.649 1.00 0.00 H new ATOM 0 HB3 MET A 25 -9.181 6.260 5.104 1.00 0.00 H new ATOM 0 HG2 MET A 25 -11.620 7.063 6.147 1.00 0.00 H new ATOM 0 HG3 MET A 25 -12.111 6.479 4.569 1.00 0.00 H new ATOM 0 HE1 MET A 25 -13.018 3.450 6.769 1.00 0.00 H new ATOM 0 HE2 MET A 25 -13.164 5.185 7.141 1.00 0.00 H new ATOM 0 HE3 MET A 25 -13.528 4.592 5.503 1.00 0.00 H new ATOM 372 N SER A 26 -7.991 9.762 5.980 1.00 0.00 N ATOM 373 CA SER A 26 -6.615 10.088 6.477 1.00 0.00 C ATOM 374 C SER A 26 -5.978 8.893 7.188 1.00 0.00 C ATOM 375 O SER A 26 -6.074 8.740 8.389 1.00 0.00 O ATOM 376 CB SER A 26 -6.815 11.247 7.450 1.00 0.00 C ATOM 377 OG SER A 26 -7.844 10.913 8.374 1.00 0.00 O ATOM 0 H SER A 26 -8.623 10.561 5.933 1.00 0.00 H new ATOM 0 HA SER A 26 -5.943 10.343 5.658 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.886 11.455 7.982 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.080 12.153 6.905 1.00 0.00 H new ATOM 0 HG SER A 26 -7.690 10.011 8.724 1.00 0.00 H new ATOM 383 N GLN A 27 -5.324 8.047 6.440 1.00 0.00 N ATOM 384 CA GLN A 27 -4.670 6.856 7.041 1.00 0.00 C ATOM 385 C GLN A 27 -3.612 6.316 6.075 1.00 0.00 C ATOM 386 O GLN A 27 -3.748 6.424 4.868 1.00 0.00 O ATOM 387 CB GLN A 27 -5.801 5.843 7.237 1.00 0.00 C ATOM 388 CG GLN A 27 -5.214 4.441 7.412 1.00 0.00 C ATOM 389 CD GLN A 27 -5.777 3.805 8.684 1.00 0.00 C ATOM 390 OE1 GLN A 27 -6.609 2.922 8.620 1.00 0.00 O ATOM 391 NE2 GLN A 27 -5.354 4.219 9.848 1.00 0.00 N ATOM 0 H GLN A 27 -5.215 8.133 5.429 1.00 0.00 H new ATOM 0 HA GLN A 27 -4.164 7.076 7.981 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -6.394 6.111 8.111 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -6.472 5.862 6.378 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -5.456 3.824 6.547 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -4.127 4.495 7.471 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -4.655 4.960 9.903 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -5.722 3.801 10.703 1.00 0.00 H new ATOM 400 N ASN A 28 -2.562 5.738 6.590 1.00 0.00 N ATOM 401 CA ASN A 28 -1.503 5.194 5.695 1.00 0.00 C ATOM 402 C ASN A 28 -2.073 4.048 4.856 1.00 0.00 C ATOM 403 O ASN A 28 -2.286 2.954 5.341 1.00 0.00 O ATOM 404 CB ASN A 28 -0.410 4.682 6.635 1.00 0.00 C ATOM 405 CG ASN A 28 -1.012 3.676 7.618 1.00 0.00 C ATOM 406 OD1 ASN A 28 -1.110 2.502 7.318 1.00 0.00 O ATOM 407 ND2 ASN A 28 -1.422 4.088 8.786 1.00 0.00 N ATOM 0 H ASN A 28 -2.392 5.619 7.589 1.00 0.00 H new ATOM 0 HA ASN A 28 -1.119 5.941 5.001 1.00 0.00 H new ATOM 0 HB2 ASN A 28 0.388 4.212 6.060 1.00 0.00 H new ATOM 0 HB3 ASN A 28 0.037 5.515 7.178 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -1.825 3.425 9.448 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -1.339 5.073 9.037 1.00 0.00 H new ATOM 414 N TYR A 29 -2.325 4.294 3.601 1.00 0.00 N ATOM 415 CA TYR A 29 -2.886 3.225 2.728 1.00 0.00 C ATOM 416 C TYR A 29 -1.773 2.596 1.890 1.00 0.00 C ATOM 417 O TYR A 29 -0.849 3.262 1.473 1.00 0.00 O ATOM 418 CB TYR A 29 -3.892 3.947 1.838 1.00 0.00 C ATOM 419 CG TYR A 29 -4.488 2.977 0.849 1.00 0.00 C ATOM 420 CD1 TYR A 29 -3.701 2.448 -0.182 1.00 0.00 C ATOM 421 CD2 TYR A 29 -5.831 2.611 0.961 1.00 0.00 C ATOM 422 CE1 TYR A 29 -4.260 1.552 -1.100 1.00 0.00 C ATOM 423 CE2 TYR A 29 -6.393 1.714 0.044 1.00 0.00 C ATOM 424 CZ TYR A 29 -5.607 1.185 -0.987 1.00 0.00 C ATOM 425 OH TYR A 29 -6.160 0.301 -1.891 1.00 0.00 O ATOM 0 H TYR A 29 -2.167 5.191 3.141 1.00 0.00 H new ATOM 0 HA TYR A 29 -3.348 2.416 3.294 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.680 4.388 2.448 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -3.402 4.765 1.309 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -2.663 2.732 -0.268 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -6.437 3.020 1.756 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -3.653 1.144 -1.895 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -7.431 1.431 0.132 1.00 0.00 H new ATOM 0 HH TYR A 29 -7.103 0.153 -1.669 1.00 0.00 H new ATOM 435 N CYS A 30 -1.848 1.318 1.638 1.00 0.00 N ATOM 436 CA CYS A 30 -0.783 0.663 0.827 1.00 0.00 C ATOM 437 C CYS A 30 -1.397 -0.310 -0.182 1.00 0.00 C ATOM 438 O CYS A 30 -1.991 -1.305 0.183 1.00 0.00 O ATOM 439 CB CYS A 30 0.075 -0.095 1.840 1.00 0.00 C ATOM 440 SG CYS A 30 1.154 1.070 2.709 1.00 0.00 S ATOM 0 H CYS A 30 -2.596 0.702 1.956 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.203 1.387 0.254 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.562 -0.618 2.553 1.00 0.00 H new ATOM 0 HB3 CYS A 30 0.673 -0.852 1.332 1.00 0.00 H new ATOM 0 HG CYS A 30 2.241 0.461 3.079 1.00 0.00 H new ATOM 445 N ARG A 31 -1.249 -0.037 -1.451 1.00 0.00 N ATOM 446 CA ARG A 31 -1.817 -0.957 -2.478 1.00 0.00 C ATOM 447 C ARG A 31 -0.875 -2.145 -2.683 1.00 0.00 C ATOM 448 O ARG A 31 0.241 -1.992 -3.137 1.00 0.00 O ATOM 449 CB ARG A 31 -1.920 -0.127 -3.758 1.00 0.00 C ATOM 450 CG ARG A 31 -2.116 -1.058 -4.958 1.00 0.00 C ATOM 451 CD ARG A 31 -3.312 -1.979 -4.701 1.00 0.00 C ATOM 452 NE ARG A 31 -4.510 -1.110 -4.868 1.00 0.00 N ATOM 453 CZ ARG A 31 -5.471 -1.470 -5.674 1.00 0.00 C ATOM 454 NH1 ARG A 31 -6.320 -2.390 -5.307 1.00 0.00 N ATOM 455 NH2 ARG A 31 -5.583 -0.910 -6.847 1.00 0.00 N ATOM 0 H ARG A 31 -0.761 0.780 -1.819 1.00 0.00 H new ATOM 0 HA ARG A 31 -2.787 -1.357 -2.183 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -2.755 0.570 -3.685 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -1.017 0.469 -3.891 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -2.282 -0.473 -5.862 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -1.216 -1.651 -5.123 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -3.327 -2.812 -5.404 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -3.272 -2.408 -3.700 1.00 0.00 H new ATOM 0 HE ARG A 31 -4.579 -0.233 -4.352 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -6.233 -2.828 -4.390 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -7.071 -2.671 -5.937 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -4.919 -0.191 -7.134 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -6.334 -1.192 -7.477 1.00 0.00 H new ATOM 469 N CYS A 32 -1.311 -3.327 -2.345 1.00 0.00 N ATOM 470 CA CYS A 32 -0.434 -4.521 -2.516 1.00 0.00 C ATOM 471 C CYS A 32 -0.439 -4.983 -3.974 1.00 0.00 C ATOM 472 O CYS A 32 -1.186 -4.485 -4.792 1.00 0.00 O ATOM 473 CB CYS A 32 -1.040 -5.597 -1.613 1.00 0.00 C ATOM 474 SG CYS A 32 -0.911 -5.073 0.116 1.00 0.00 S ATOM 0 H CYS A 32 -2.235 -3.518 -1.958 1.00 0.00 H new ATOM 0 HA CYS A 32 0.602 -4.306 -2.255 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.084 -5.763 -1.877 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.520 -6.544 -1.757 1.00 0.00 H new ATOM 0 HG CYS A 32 0.335 -5.104 0.487 1.00 0.00 H new ATOM 479 N GLU A 33 0.392 -5.932 -4.303 1.00 0.00 N ATOM 480 CA GLU A 33 0.441 -6.430 -5.706 1.00 0.00 C ATOM 481 C GLU A 33 -0.714 -7.402 -5.956 1.00 0.00 C ATOM 482 O GLU A 33 -0.812 -8.439 -5.330 1.00 0.00 O ATOM 483 CB GLU A 33 1.788 -7.145 -5.822 1.00 0.00 C ATOM 484 CG GLU A 33 1.772 -8.087 -7.028 1.00 0.00 C ATOM 485 CD GLU A 33 3.202 -8.295 -7.532 1.00 0.00 C ATOM 486 OE1 GLU A 33 4.116 -7.833 -6.870 1.00 0.00 O ATOM 487 OE2 GLU A 33 3.358 -8.915 -8.572 1.00 0.00 O ATOM 0 H GLU A 33 1.041 -6.385 -3.660 1.00 0.00 H new ATOM 0 HA GLU A 33 0.344 -5.629 -6.439 1.00 0.00 H new ATOM 0 HB2 GLU A 33 2.590 -6.415 -5.930 1.00 0.00 H new ATOM 0 HB3 GLU A 33 1.991 -7.709 -4.911 1.00 0.00 H new ATOM 0 HG2 GLU A 33 1.330 -9.044 -6.750 1.00 0.00 H new ATOM 0 HG3 GLU A 33 1.153 -7.669 -7.821 1.00 0.00 H new ATOM 494 N VAL A 34 -1.586 -7.077 -6.869 1.00 0.00 N ATOM 495 CA VAL A 34 -2.731 -7.987 -7.158 1.00 0.00 C ATOM 496 C VAL A 34 -2.215 -9.408 -7.398 1.00 0.00 C ATOM 497 O VAL A 34 -1.638 -9.705 -8.425 1.00 0.00 O ATOM 498 CB VAL A 34 -3.378 -7.425 -8.424 1.00 0.00 C ATOM 499 CG1 VAL A 34 -4.642 -8.225 -8.747 1.00 0.00 C ATOM 500 CG2 VAL A 34 -3.752 -5.957 -8.199 1.00 0.00 C ATOM 0 H VAL A 34 -1.556 -6.223 -7.427 1.00 0.00 H new ATOM 0 HA VAL A 34 -3.442 -8.039 -6.333 1.00 0.00 H new ATOM 0 HB VAL A 34 -2.675 -7.499 -9.254 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -5.105 -7.826 -9.649 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -4.380 -9.271 -8.906 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -5.343 -8.149 -7.916 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -4.213 -5.557 -9.102 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -4.455 -5.884 -7.369 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.854 -5.384 -7.966 1.00 0.00 H new ATOM 510 N GLY A 35 -2.415 -10.286 -6.455 1.00 0.00 N ATOM 511 CA GLY A 35 -1.933 -11.686 -6.626 1.00 0.00 C ATOM 512 C GLY A 35 -1.450 -12.232 -5.280 1.00 0.00 C ATOM 513 O GLY A 35 -1.197 -13.411 -5.134 1.00 0.00 O ATOM 0 H GLY A 35 -2.891 -10.095 -5.573 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -2.735 -12.312 -7.017 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -1.122 -11.716 -7.354 1.00 0.00 H new ATOM 517 N TYR A 36 -1.322 -11.386 -4.293 1.00 0.00 N ATOM 518 CA TYR A 36 -0.858 -11.862 -2.957 1.00 0.00 C ATOM 519 C TYR A 36 -2.021 -12.516 -2.206 1.00 0.00 C ATOM 520 O TYR A 36 -3.162 -12.412 -2.610 1.00 0.00 O ATOM 521 CB TYR A 36 -0.379 -10.603 -2.233 1.00 0.00 C ATOM 522 CG TYR A 36 1.125 -10.638 -2.120 1.00 0.00 C ATOM 523 CD1 TYR A 36 1.726 -11.261 -1.020 1.00 0.00 C ATOM 524 CD2 TYR A 36 1.920 -10.058 -3.119 1.00 0.00 C ATOM 525 CE1 TYR A 36 3.120 -11.307 -0.920 1.00 0.00 C ATOM 526 CE2 TYR A 36 3.314 -10.103 -3.015 1.00 0.00 C ATOM 527 CZ TYR A 36 3.914 -10.728 -1.916 1.00 0.00 C ATOM 528 OH TYR A 36 5.289 -10.777 -1.815 1.00 0.00 O ATOM 0 H TYR A 36 -1.518 -10.387 -4.354 1.00 0.00 H new ATOM 0 HA TYR A 36 -0.067 -12.609 -3.029 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -0.694 -9.713 -2.778 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -0.829 -10.545 -1.242 1.00 0.00 H new ATOM 0 HD1 TYR A 36 1.114 -11.706 -0.249 1.00 0.00 H new ATOM 0 HD2 TYR A 36 1.456 -9.577 -3.968 1.00 0.00 H new ATOM 0 HE1 TYR A 36 3.584 -11.790 -0.073 1.00 0.00 H new ATOM 0 HE2 TYR A 36 3.927 -9.655 -3.783 1.00 0.00 H new ATOM 0 HH TYR A 36 5.667 -11.106 -2.657 1.00 0.00 H new ATOM 538 N THR A 37 -1.751 -13.193 -1.120 1.00 0.00 N ATOM 539 CA THR A 37 -2.872 -13.847 -0.371 1.00 0.00 C ATOM 540 C THR A 37 -3.156 -13.106 0.938 1.00 0.00 C ATOM 541 O THR A 37 -3.589 -13.688 1.912 1.00 0.00 O ATOM 542 CB THR A 37 -2.424 -15.289 -0.092 1.00 0.00 C ATOM 543 OG1 THR A 37 -3.117 -15.787 1.043 1.00 0.00 O ATOM 544 CG2 THR A 37 -0.917 -15.345 0.171 1.00 0.00 C ATOM 0 H THR A 37 -0.821 -13.322 -0.722 1.00 0.00 H new ATOM 0 HA THR A 37 -3.795 -13.827 -0.951 1.00 0.00 H new ATOM 0 HB THR A 37 -2.651 -15.900 -0.966 1.00 0.00 H new ATOM 0 HG1 THR A 37 -3.874 -15.199 1.248 1.00 0.00 H new ATOM 0 HG21 THR A 37 -0.620 -16.375 0.366 1.00 0.00 H new ATOM 0 HG22 THR A 37 -0.381 -14.972 -0.702 1.00 0.00 H new ATOM 0 HG23 THR A 37 -0.675 -14.727 1.036 1.00 0.00 H new ATOM 552 N GLY A 38 -2.929 -11.825 0.966 1.00 0.00 N ATOM 553 CA GLY A 38 -3.198 -11.053 2.210 1.00 0.00 C ATOM 554 C GLY A 38 -3.336 -9.568 1.870 1.00 0.00 C ATOM 555 O GLY A 38 -2.799 -9.096 0.888 1.00 0.00 O ATOM 0 H GLY A 38 -2.569 -11.279 0.183 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -4.110 -11.414 2.685 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -2.387 -11.200 2.924 1.00 0.00 H new ATOM 559 N VAL A 39 -4.045 -8.827 2.677 1.00 0.00 N ATOM 560 CA VAL A 39 -4.208 -7.370 2.401 1.00 0.00 C ATOM 561 C VAL A 39 -3.019 -6.599 2.975 1.00 0.00 C ATOM 562 O VAL A 39 -3.172 -5.568 3.598 1.00 0.00 O ATOM 563 CB VAL A 39 -5.500 -6.974 3.114 1.00 0.00 C ATOM 564 CG1 VAL A 39 -5.306 -7.100 4.626 1.00 0.00 C ATOM 565 CG2 VAL A 39 -5.853 -5.527 2.763 1.00 0.00 C ATOM 0 H VAL A 39 -4.518 -9.166 3.515 1.00 0.00 H new ATOM 0 HA VAL A 39 -4.251 -7.149 1.335 1.00 0.00 H new ATOM 0 HB VAL A 39 -6.308 -7.632 2.795 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -6.227 -6.818 5.136 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -5.054 -8.131 4.876 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -4.498 -6.442 4.945 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -6.775 -5.244 3.271 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -5.045 -4.868 3.082 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -5.991 -5.437 1.685 1.00 0.00 H new ATOM 575 N ARG A 40 -1.833 -7.102 2.772 1.00 0.00 N ATOM 576 CA ARG A 40 -0.624 -6.418 3.306 1.00 0.00 C ATOM 577 C ARG A 40 0.618 -6.884 2.536 1.00 0.00 C ATOM 578 O ARG A 40 1.729 -6.790 3.016 1.00 0.00 O ATOM 579 CB ARG A 40 -0.564 -6.841 4.773 1.00 0.00 C ATOM 580 CG ARG A 40 0.685 -6.249 5.436 1.00 0.00 C ATOM 581 CD ARG A 40 1.512 -7.349 6.117 1.00 0.00 C ATOM 582 NE ARG A 40 1.373 -8.567 5.268 1.00 0.00 N ATOM 583 CZ ARG A 40 1.236 -9.735 5.832 1.00 0.00 C ATOM 584 NH1 ARG A 40 2.023 -10.081 6.813 1.00 0.00 N ATOM 585 NH2 ARG A 40 0.312 -10.558 5.416 1.00 0.00 N ATOM 0 H ARG A 40 -1.649 -7.962 2.256 1.00 0.00 H new ATOM 0 HA ARG A 40 -0.662 -5.334 3.203 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.459 -6.502 5.295 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -0.545 -7.928 4.847 1.00 0.00 H new ATOM 0 HG2 ARG A 40 1.293 -5.740 4.688 1.00 0.00 H new ATOM 0 HG3 ARG A 40 0.392 -5.500 6.171 1.00 0.00 H new ATOM 0 HD2 ARG A 40 2.557 -7.052 6.202 1.00 0.00 H new ATOM 0 HD3 ARG A 40 1.151 -7.537 7.128 1.00 0.00 H new ATOM 0 HE ARG A 40 1.385 -8.487 4.251 1.00 0.00 H new ATOM 0 HH11 ARG A 40 2.745 -9.438 7.139 1.00 0.00 H new ATOM 0 HH12 ARG A 40 1.916 -10.994 7.255 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -0.304 -10.288 4.649 1.00 0.00 H new ATOM 0 HH22 ARG A 40 0.206 -11.471 5.858 1.00 0.00 H new ATOM 599 N CYS A 41 0.423 -7.377 1.335 1.00 0.00 N ATOM 600 CA CYS A 41 1.566 -7.857 0.490 1.00 0.00 C ATOM 601 C CYS A 41 2.737 -8.336 1.352 1.00 0.00 C ATOM 602 O CYS A 41 3.599 -7.568 1.732 1.00 0.00 O ATOM 603 CB CYS A 41 1.981 -6.657 -0.371 1.00 0.00 C ATOM 604 SG CYS A 41 2.034 -5.150 0.630 1.00 0.00 S ATOM 0 H CYS A 41 -0.494 -7.469 0.897 1.00 0.00 H new ATOM 0 HA CYS A 41 1.270 -8.710 -0.121 1.00 0.00 H new ATOM 0 HB2 CYS A 41 2.959 -6.841 -0.815 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.277 -6.530 -1.193 1.00 0.00 H new ATOM 0 HG CYS A 41 2.280 -5.460 1.868 1.00 0.00 H new ATOM 609 N GLU A 42 2.770 -9.599 1.660 1.00 0.00 N ATOM 610 CA GLU A 42 3.883 -10.139 2.494 1.00 0.00 C ATOM 611 C GLU A 42 4.101 -11.622 2.191 1.00 0.00 C ATOM 612 O GLU A 42 5.219 -12.097 2.148 1.00 0.00 O ATOM 613 CB GLU A 42 3.426 -9.955 3.939 1.00 0.00 C ATOM 614 CG GLU A 42 4.546 -10.390 4.888 1.00 0.00 C ATOM 615 CD GLU A 42 4.084 -11.600 5.702 1.00 0.00 C ATOM 616 OE1 GLU A 42 3.620 -12.553 5.098 1.00 0.00 O ATOM 617 OE2 GLU A 42 4.203 -11.554 6.915 1.00 0.00 O ATOM 0 H GLU A 42 2.073 -10.286 1.371 1.00 0.00 H new ATOM 0 HA GLU A 42 4.826 -9.630 2.296 1.00 0.00 H new ATOM 0 HB2 GLU A 42 3.167 -8.912 4.120 1.00 0.00 H new ATOM 0 HB3 GLU A 42 2.528 -10.544 4.125 1.00 0.00 H new ATOM 0 HG2 GLU A 42 5.442 -10.641 4.320 1.00 0.00 H new ATOM 0 HG3 GLU A 42 4.811 -9.570 5.555 1.00 0.00 H new ATOM 624 N HIS A 43 3.045 -12.357 1.969 1.00 0.00 N ATOM 625 CA HIS A 43 3.211 -13.803 1.659 1.00 0.00 C ATOM 626 C HIS A 43 2.584 -14.135 0.299 1.00 0.00 C ATOM 627 O HIS A 43 1.386 -14.010 0.092 1.00 0.00 O ATOM 628 CB HIS A 43 2.521 -14.564 2.798 1.00 0.00 C ATOM 629 CG HIS A 43 1.084 -14.140 2.926 1.00 0.00 C ATOM 630 ND1 HIS A 43 0.037 -15.024 2.719 1.00 0.00 N ATOM 631 CD2 HIS A 43 0.503 -12.945 3.267 1.00 0.00 C ATOM 632 CE1 HIS A 43 -1.108 -14.354 2.937 1.00 0.00 C ATOM 633 NE2 HIS A 43 -0.882 -13.083 3.274 1.00 0.00 N ATOM 0 H HIS A 43 2.082 -12.021 1.989 1.00 0.00 H new ATOM 0 HA HIS A 43 4.262 -14.084 1.589 1.00 0.00 H new ATOM 0 HB2 HIS A 43 2.574 -15.636 2.610 1.00 0.00 H new ATOM 0 HB3 HIS A 43 3.045 -14.379 3.736 1.00 0.00 H new ATOM 0 HD1 HIS A 43 0.120 -16.004 2.450 1.00 0.00 H new ATOM 0 HD2 HIS A 43 1.039 -12.035 3.495 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -2.092 -14.792 2.850 1.00 0.00 H new ATOM 641 N PHE A 44 3.404 -14.554 -0.629 1.00 0.00 N ATOM 642 CA PHE A 44 2.903 -14.902 -1.988 1.00 0.00 C ATOM 643 C PHE A 44 2.285 -16.300 -1.972 1.00 0.00 C ATOM 644 O PHE A 44 2.954 -17.287 -1.736 1.00 0.00 O ATOM 645 CB PHE A 44 4.152 -14.866 -2.873 1.00 0.00 C ATOM 646 CG PHE A 44 3.764 -15.035 -4.325 1.00 0.00 C ATOM 647 CD1 PHE A 44 2.886 -14.128 -4.929 1.00 0.00 C ATOM 648 CD2 PHE A 44 4.291 -16.098 -5.068 1.00 0.00 C ATOM 649 CE1 PHE A 44 2.535 -14.284 -6.275 1.00 0.00 C ATOM 650 CE2 PHE A 44 3.938 -16.255 -6.414 1.00 0.00 C ATOM 651 CZ PHE A 44 3.061 -15.347 -7.017 1.00 0.00 C ATOM 0 H PHE A 44 4.409 -14.670 -0.500 1.00 0.00 H new ATOM 0 HA PHE A 44 2.129 -14.222 -2.345 1.00 0.00 H new ATOM 0 HB2 PHE A 44 4.677 -13.921 -2.736 1.00 0.00 H new ATOM 0 HB3 PHE A 44 4.840 -15.658 -2.578 1.00 0.00 H new ATOM 0 HD1 PHE A 44 2.479 -13.308 -4.357 1.00 0.00 H new ATOM 0 HD2 PHE A 44 4.970 -16.797 -4.603 1.00 0.00 H new ATOM 0 HE1 PHE A 44 1.858 -13.583 -6.741 1.00 0.00 H new ATOM 0 HE2 PHE A 44 4.343 -17.077 -6.986 1.00 0.00 H new ATOM 0 HZ PHE A 44 2.790 -15.467 -8.056 1.00 0.00 H new ATOM 661 N PHE A 45 1.008 -16.390 -2.214 1.00 0.00 N ATOM 662 CA PHE A 45 0.333 -17.717 -2.206 1.00 0.00 C ATOM 663 C PHE A 45 0.524 -18.412 -3.560 1.00 0.00 C ATOM 664 O PHE A 45 0.492 -19.623 -3.659 1.00 0.00 O ATOM 665 CB PHE A 45 -1.141 -17.382 -1.930 1.00 0.00 C ATOM 666 CG PHE A 45 -2.063 -18.171 -2.832 1.00 0.00 C ATOM 667 CD1 PHE A 45 -2.155 -19.562 -2.702 1.00 0.00 C ATOM 668 CD2 PHE A 45 -2.821 -17.505 -3.800 1.00 0.00 C ATOM 669 CE1 PHE A 45 -3.009 -20.286 -3.543 1.00 0.00 C ATOM 670 CE2 PHE A 45 -3.674 -18.228 -4.641 1.00 0.00 C ATOM 671 CZ PHE A 45 -3.769 -19.619 -4.512 1.00 0.00 C ATOM 0 H PHE A 45 0.399 -15.597 -2.418 1.00 0.00 H new ATOM 0 HA PHE A 45 0.733 -18.406 -1.462 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -1.376 -17.598 -0.888 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -1.308 -16.315 -2.080 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -1.568 -20.076 -1.955 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -2.748 -16.432 -3.899 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -3.082 -21.359 -3.444 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -4.259 -17.714 -5.389 1.00 0.00 H new ATOM 0 HZ PHE A 45 -4.428 -20.178 -5.160 1.00 0.00 H new ATOM 681 N LEU A 46 0.717 -17.654 -4.603 1.00 0.00 N ATOM 682 CA LEU A 46 0.904 -18.270 -5.946 1.00 0.00 C ATOM 683 C LEU A 46 2.383 -18.582 -6.182 1.00 0.00 C ATOM 684 O LEU A 46 2.784 -18.616 -7.334 1.00 0.00 O ATOM 685 CB LEU A 46 0.409 -17.216 -6.936 1.00 0.00 C ATOM 686 CG LEU A 46 -1.098 -17.015 -6.759 1.00 0.00 C ATOM 687 CD1 LEU A 46 -1.439 -15.534 -6.933 1.00 0.00 C ATOM 688 CD2 LEU A 46 -1.850 -17.837 -7.809 1.00 0.00 C ATOM 689 OXT LEU A 46 3.090 -18.779 -5.208 1.00 0.00 O ATOM 0 H LEU A 46 0.753 -16.635 -4.584 1.00 0.00 H new ATOM 0 HA LEU A 46 0.363 -19.210 -6.050 1.00 0.00 H new ATOM 0 HB2 LEU A 46 0.934 -16.274 -6.773 1.00 0.00 H new ATOM 0 HB3 LEU A 46 0.627 -17.530 -7.957 1.00 0.00 H new ATOM 0 HG LEU A 46 -1.393 -17.342 -5.762 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -2.512 -15.390 -6.807 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -0.904 -14.947 -6.186 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -1.144 -15.207 -7.930 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -2.923 -17.694 -7.683 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -1.555 -17.511 -8.806 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -1.608 -18.893 -7.686 1.00 0.00 H new