USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=18 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 -7:sc= 0.466 USER MOD Set 1.2: A 43 HIS :FLIP no HD1:sc= -10.6! C(o=-11!,f=-10!) USER MOD Set 2.1: A 16 HIS : no HD1:sc= -10.1! C(o=-16!,f=-18!) USER MOD Set 2.2: A 36 TYR OH : rot -40:sc= -5.8! USER MOD Set 3.1: A 32 CYS SG : rot -62:sc= -2.31! USER MOD Set 3.2: A 41 CYS SG : rot 23:sc= -8.22! USER MOD Set 4.1: A 6 CYS SG : rot 170:sc= -0.946! USER MOD Set 4.2: A 14 CYS SG : rot -161:sc= -0.501! USER MOD Set 4.3: A 19 CYS SG : rot 22:sc= -0.195! USER MOD Set 4.4: A 30 CYS SG : rot -137:sc= 0.892! USER MOD Single : A 1 VAL N :NH3+ -150:sc= -0.152 (180deg=-1.6!) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 128:sc= 1.4 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0.201 USER MOD Single : A 8 SER OG : rot 28:sc= 0.592 USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= -4.37! C(o=-4.4!,f=-19!) USER MOD Single : A 13 TYR OH : rot -131:sc= 1.01 USER MOD Single : A 18 GLN : amide:sc= -0.261 K(o=-0.26,f=-2.2!) USER MOD Single : A 21 TYR OH : rot 30:sc= -1.96! USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 55:sc= 0.546 USER MOD Single : A 27 GLN : amide:sc= -3.6! C(o=-3.6!,f=-7.5!) USER MOD Single : A 28 ASN : amide:sc= -0.0617 X(o=-0.062,f=-0.19) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -9.043 10.728 -4.920 1.00 0.00 N ATOM 2 CA VAL A 1 -8.466 11.607 -5.977 1.00 0.00 C ATOM 3 C VAL A 1 -7.207 12.307 -5.455 1.00 0.00 C ATOM 4 O VAL A 1 -6.249 12.501 -6.178 1.00 0.00 O ATOM 5 CB VAL A 1 -9.559 12.631 -6.283 1.00 0.00 C ATOM 6 CG1 VAL A 1 -9.103 13.539 -7.425 1.00 0.00 C ATOM 7 CG2 VAL A 1 -10.840 11.901 -6.693 1.00 0.00 C ATOM 0 H1 VAL A 1 -9.526 9.921 -5.365 1.00 0.00 H new ATOM 0 H2 VAL A 1 -8.281 10.379 -4.304 1.00 0.00 H new ATOM 0 H3 VAL A 1 -9.726 11.270 -4.353 1.00 0.00 H new ATOM 0 HA VAL A 1 -8.173 11.046 -6.864 1.00 0.00 H new ATOM 0 HB VAL A 1 -9.751 13.233 -5.395 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -9.883 14.269 -7.643 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -8.190 14.059 -7.134 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -8.911 12.938 -8.313 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -11.620 12.630 -6.911 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -10.647 11.299 -7.581 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -11.166 11.253 -5.879 1.00 0.00 H new ATOM 19 N SER A 2 -7.203 12.686 -4.207 1.00 0.00 N ATOM 20 CA SER A 2 -6.007 13.373 -3.641 1.00 0.00 C ATOM 21 C SER A 2 -5.201 12.402 -2.773 1.00 0.00 C ATOM 22 O SER A 2 -5.430 12.279 -1.586 1.00 0.00 O ATOM 23 CB SER A 2 -6.570 14.511 -2.791 1.00 0.00 C ATOM 24 OG SER A 2 -6.935 15.593 -3.639 1.00 0.00 O ATOM 0 H SER A 2 -7.975 12.550 -3.555 1.00 0.00 H new ATOM 0 HA SER A 2 -5.334 13.738 -4.417 1.00 0.00 H new ATOM 0 HB2 SER A 2 -7.437 14.166 -2.229 1.00 0.00 H new ATOM 0 HB3 SER A 2 -5.828 14.838 -2.063 1.00 0.00 H new ATOM 0 HG SER A 2 -7.298 16.325 -3.098 1.00 0.00 H new ATOM 30 N ILE A 3 -4.259 11.713 -3.355 1.00 0.00 N ATOM 31 CA ILE A 3 -3.441 10.751 -2.561 1.00 0.00 C ATOM 32 C ILE A 3 -2.026 11.303 -2.361 1.00 0.00 C ATOM 33 O ILE A 3 -1.450 11.895 -3.253 1.00 0.00 O ATOM 34 CB ILE A 3 -3.402 9.475 -3.401 1.00 0.00 C ATOM 35 CG1 ILE A 3 -2.626 8.398 -2.643 1.00 0.00 C ATOM 36 CG2 ILE A 3 -2.708 9.762 -4.734 1.00 0.00 C ATOM 37 CD1 ILE A 3 -3.595 7.319 -2.157 1.00 0.00 C ATOM 0 H ILE A 3 -4.020 11.774 -4.345 1.00 0.00 H new ATOM 0 HA ILE A 3 -3.859 10.574 -1.570 1.00 0.00 H new ATOM 0 HB ILE A 3 -4.418 9.130 -3.590 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -1.868 7.957 -3.291 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -2.102 8.840 -1.795 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -2.680 8.852 -5.333 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -3.258 10.534 -5.272 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -1.690 10.105 -4.548 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -3.042 6.551 -1.616 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -4.336 7.767 -1.495 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -4.098 6.870 -3.013 1.00 0.00 H new ATOM 49 N THR A 4 -1.461 11.114 -1.201 1.00 0.00 N ATOM 50 CA THR A 4 -0.084 11.627 -0.950 1.00 0.00 C ATOM 51 C THR A 4 0.913 10.465 -0.911 1.00 0.00 C ATOM 52 O THR A 4 0.536 9.311 -0.902 1.00 0.00 O ATOM 53 CB THR A 4 -0.158 12.316 0.413 1.00 0.00 C ATOM 54 OG1 THR A 4 -1.460 12.851 0.601 1.00 0.00 O ATOM 55 CG2 THR A 4 0.873 13.445 0.471 1.00 0.00 C ATOM 0 H THR A 4 -1.893 10.627 -0.416 1.00 0.00 H new ATOM 0 HA THR A 4 0.251 12.308 -1.732 1.00 0.00 H new ATOM 0 HB THR A 4 0.054 11.592 1.199 1.00 0.00 H new ATOM 0 HG1 THR A 4 -1.821 12.539 1.457 1.00 0.00 H new ATOM 0 HG21 THR A 4 0.820 13.936 1.443 1.00 0.00 H new ATOM 0 HG22 THR A 4 1.872 13.033 0.326 1.00 0.00 H new ATOM 0 HG23 THR A 4 0.662 14.171 -0.314 1.00 0.00 H new ATOM 63 N LYS A 5 2.184 10.761 -0.887 1.00 0.00 N ATOM 64 CA LYS A 5 3.203 9.672 -0.849 1.00 0.00 C ATOM 65 C LYS A 5 3.805 9.559 0.554 1.00 0.00 C ATOM 66 O LYS A 5 3.560 10.381 1.414 1.00 0.00 O ATOM 67 CB LYS A 5 4.272 10.093 -1.859 1.00 0.00 C ATOM 68 CG LYS A 5 3.859 9.639 -3.259 1.00 0.00 C ATOM 69 CD LYS A 5 5.029 9.835 -4.224 1.00 0.00 C ATOM 70 CE LYS A 5 4.510 9.836 -5.664 1.00 0.00 C ATOM 71 NZ LYS A 5 5.157 11.013 -6.305 1.00 0.00 N ATOM 0 H LYS A 5 2.561 11.709 -0.892 1.00 0.00 H new ATOM 0 HA LYS A 5 2.776 8.699 -1.090 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.400 11.175 -1.839 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.233 9.654 -1.592 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.561 8.591 -3.240 1.00 0.00 H new ATOM 0 HG3 LYS A 5 2.995 10.210 -3.598 1.00 0.00 H new ATOM 0 HD2 LYS A 5 5.538 10.775 -4.009 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.761 9.039 -4.091 1.00 0.00 H new ATOM 0 HE2 LYS A 5 4.773 8.912 -6.179 1.00 0.00 H new ATOM 0 HE3 LYS A 5 3.424 9.919 -5.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 4.850 11.081 -7.296 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 4.883 11.879 -5.798 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 6.191 10.903 -6.270 1.00 0.00 H new ATOM 85 N CYS A 6 4.593 8.545 0.790 1.00 0.00 N ATOM 86 CA CYS A 6 5.211 8.379 2.137 1.00 0.00 C ATOM 87 C CYS A 6 6.566 9.088 2.185 1.00 0.00 C ATOM 88 O CYS A 6 6.749 10.138 1.600 1.00 0.00 O ATOM 89 CB CYS A 6 5.389 6.870 2.308 1.00 0.00 C ATOM 90 SG CYS A 6 3.788 6.048 2.113 1.00 0.00 S ATOM 0 H CYS A 6 4.835 7.825 0.109 1.00 0.00 H new ATOM 0 HA CYS A 6 4.598 8.809 2.929 1.00 0.00 H new ATOM 0 HB2 CYS A 6 6.097 6.491 1.571 1.00 0.00 H new ATOM 0 HB3 CYS A 6 5.805 6.651 3.291 1.00 0.00 H new ATOM 0 HG CYS A 6 3.967 4.763 2.034 1.00 0.00 H new ATOM 95 N SER A 7 7.518 8.524 2.877 1.00 0.00 N ATOM 96 CA SER A 7 8.860 9.169 2.961 1.00 0.00 C ATOM 97 C SER A 7 9.922 8.137 3.328 1.00 0.00 C ATOM 98 O SER A 7 10.731 7.738 2.513 1.00 0.00 O ATOM 99 CB SER A 7 8.724 10.224 4.059 1.00 0.00 C ATOM 100 OG SER A 7 7.957 9.693 5.133 1.00 0.00 O ATOM 0 H SER A 7 7.425 7.646 3.387 1.00 0.00 H new ATOM 0 HA SER A 7 9.168 9.609 2.012 1.00 0.00 H new ATOM 0 HB2 SER A 7 9.710 10.523 4.415 1.00 0.00 H new ATOM 0 HB3 SER A 7 8.243 11.118 3.662 1.00 0.00 H new ATOM 0 HG SER A 7 7.871 10.368 5.838 1.00 0.00 H new ATOM 106 N SER A 8 9.919 7.708 4.547 1.00 0.00 N ATOM 107 CA SER A 8 10.920 6.700 4.995 1.00 0.00 C ATOM 108 C SER A 8 10.371 5.902 6.181 1.00 0.00 C ATOM 109 O SER A 8 9.977 4.761 6.043 1.00 0.00 O ATOM 110 CB SER A 8 12.141 7.516 5.418 1.00 0.00 C ATOM 111 OG SER A 8 12.991 7.706 4.293 1.00 0.00 O ATOM 0 H SER A 8 9.262 8.011 5.266 1.00 0.00 H new ATOM 0 HA SER A 8 11.162 5.981 4.212 1.00 0.00 H new ATOM 0 HB2 SER A 8 11.828 8.480 5.819 1.00 0.00 H new ATOM 0 HB3 SER A 8 12.680 7.000 6.213 1.00 0.00 H new ATOM 0 HG SER A 8 12.456 7.692 3.472 1.00 0.00 H new ATOM 117 N ASP A 9 10.341 6.493 7.343 1.00 0.00 N ATOM 118 CA ASP A 9 9.816 5.767 8.535 1.00 0.00 C ATOM 119 C ASP A 9 8.343 5.405 8.328 1.00 0.00 C ATOM 120 O ASP A 9 7.774 4.627 9.067 1.00 0.00 O ATOM 121 CB ASP A 9 9.969 6.749 9.696 1.00 0.00 C ATOM 122 CG ASP A 9 11.449 7.090 9.886 1.00 0.00 C ATOM 123 OD1 ASP A 9 12.235 6.722 9.027 1.00 0.00 O ATOM 124 OD2 ASP A 9 11.771 7.712 10.884 1.00 0.00 O ATOM 0 H ASP A 9 10.657 7.447 7.520 1.00 0.00 H new ATOM 0 HA ASP A 9 10.349 4.834 8.718 1.00 0.00 H new ATOM 0 HB2 ASP A 9 9.399 7.656 9.496 1.00 0.00 H new ATOM 0 HB3 ASP A 9 9.565 6.314 10.610 1.00 0.00 H new ATOM 129 N MET A 10 7.721 5.963 7.325 1.00 0.00 N ATOM 130 CA MET A 10 6.286 5.650 7.071 1.00 0.00 C ATOM 131 C MET A 10 6.166 4.468 6.105 1.00 0.00 C ATOM 132 O MET A 10 5.140 4.259 5.490 1.00 0.00 O ATOM 133 CB MET A 10 5.707 6.919 6.443 1.00 0.00 C ATOM 134 CG MET A 10 4.222 7.030 6.791 1.00 0.00 C ATOM 135 SD MET A 10 4.041 7.798 8.420 1.00 0.00 S ATOM 136 CE MET A 10 2.995 9.181 7.903 1.00 0.00 C ATOM 0 H MET A 10 8.144 6.622 6.671 1.00 0.00 H new ATOM 0 HA MET A 10 5.757 5.370 7.982 1.00 0.00 H new ATOM 0 HB2 MET A 10 6.243 7.795 6.808 1.00 0.00 H new ATOM 0 HB3 MET A 10 5.837 6.894 5.361 1.00 0.00 H new ATOM 0 HG2 MET A 10 3.704 7.624 6.038 1.00 0.00 H new ATOM 0 HG3 MET A 10 3.762 6.042 6.790 1.00 0.00 H new ATOM 0 HE1 MET A 10 2.756 9.800 8.768 1.00 0.00 H new ATOM 0 HE2 MET A 10 3.525 9.781 7.163 1.00 0.00 H new ATOM 0 HE3 MET A 10 2.073 8.797 7.466 1.00 0.00 H new ATOM 146 N ASN A 11 7.208 3.694 5.968 1.00 0.00 N ATOM 147 CA ASN A 11 7.152 2.527 5.040 1.00 0.00 C ATOM 148 C ASN A 11 7.553 1.246 5.776 1.00 0.00 C ATOM 149 O ASN A 11 8.675 0.791 5.684 1.00 0.00 O ATOM 150 CB ASN A 11 8.160 2.851 3.937 1.00 0.00 C ATOM 151 CG ASN A 11 7.648 4.029 3.106 1.00 0.00 C ATOM 152 OD1 ASN A 11 6.918 4.864 3.601 1.00 0.00 O ATOM 153 ND2 ASN A 11 8.003 4.132 1.854 1.00 0.00 N ATOM 0 H ASN A 11 8.094 3.818 6.457 1.00 0.00 H new ATOM 0 HA ASN A 11 6.151 2.363 4.642 1.00 0.00 H new ATOM 0 HB2 ASN A 11 9.128 3.095 4.375 1.00 0.00 H new ATOM 0 HB3 ASN A 11 8.309 1.980 3.299 1.00 0.00 H new ATOM 0 HD21 ASN A 11 7.667 4.914 1.291 1.00 0.00 H new ATOM 0 HD22 ASN A 11 8.616 3.431 1.438 1.00 0.00 H new ATOM 160 N GLY A 12 6.642 0.660 6.504 1.00 0.00 N ATOM 161 CA GLY A 12 6.970 -0.591 7.244 1.00 0.00 C ATOM 162 C GLY A 12 5.711 -1.449 7.374 1.00 0.00 C ATOM 163 O GLY A 12 5.267 -1.756 8.462 1.00 0.00 O ATOM 0 H GLY A 12 5.685 0.994 6.618 1.00 0.00 H new ATOM 0 HA2 GLY A 12 7.748 -1.144 6.718 1.00 0.00 H new ATOM 0 HA3 GLY A 12 7.363 -0.350 8.232 1.00 0.00 H new ATOM 167 N TYR A 13 5.132 -1.839 6.271 1.00 0.00 N ATOM 168 CA TYR A 13 3.900 -2.675 6.332 1.00 0.00 C ATOM 169 C TYR A 13 3.689 -3.405 5.004 1.00 0.00 C ATOM 170 O TYR A 13 3.570 -4.613 4.961 1.00 0.00 O ATOM 171 CB TYR A 13 2.762 -1.685 6.584 1.00 0.00 C ATOM 172 CG TYR A 13 1.434 -2.386 6.412 1.00 0.00 C ATOM 173 CD1 TYR A 13 0.979 -3.274 7.394 1.00 0.00 C ATOM 174 CD2 TYR A 13 0.658 -2.144 5.272 1.00 0.00 C ATOM 175 CE1 TYR A 13 -0.252 -3.922 7.235 1.00 0.00 C ATOM 176 CE2 TYR A 13 -0.574 -2.791 5.114 1.00 0.00 C ATOM 177 CZ TYR A 13 -1.029 -3.680 6.095 1.00 0.00 C ATOM 178 OH TYR A 13 -2.243 -4.318 5.939 1.00 0.00 O ATOM 0 H TYR A 13 5.459 -1.615 5.331 1.00 0.00 H new ATOM 0 HA TYR A 13 3.958 -3.438 7.108 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.840 -1.274 7.590 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.835 -0.847 5.891 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.577 -3.459 8.274 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.009 -1.459 4.515 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.602 -4.609 7.991 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.173 -2.604 4.235 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.295 -4.708 5.041 1.00 0.00 H new ATOM 188 N CYS A 14 3.637 -2.680 3.921 1.00 0.00 N ATOM 189 CA CYS A 14 3.428 -3.334 2.598 1.00 0.00 C ATOM 190 C CYS A 14 4.767 -3.559 1.892 1.00 0.00 C ATOM 191 O CYS A 14 5.487 -2.627 1.593 1.00 0.00 O ATOM 192 CB CYS A 14 2.562 -2.355 1.805 1.00 0.00 C ATOM 193 SG CYS A 14 3.415 -0.764 1.670 1.00 0.00 S ATOM 0 H CYS A 14 3.730 -1.665 3.894 1.00 0.00 H new ATOM 0 HA CYS A 14 2.957 -4.312 2.695 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.358 -2.756 0.812 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.599 -2.223 2.299 1.00 0.00 H new ATOM 0 HG CYS A 14 2.556 0.165 1.370 1.00 0.00 H new ATOM 198 N LEU A 15 5.104 -4.791 1.618 1.00 0.00 N ATOM 199 CA LEU A 15 6.393 -5.074 0.924 1.00 0.00 C ATOM 200 C LEU A 15 6.185 -5.089 -0.593 1.00 0.00 C ATOM 201 O LEU A 15 6.936 -4.496 -1.341 1.00 0.00 O ATOM 202 CB LEU A 15 6.828 -6.461 1.411 1.00 0.00 C ATOM 203 CG LEU A 15 6.767 -6.542 2.942 1.00 0.00 C ATOM 204 CD1 LEU A 15 7.687 -7.664 3.424 1.00 0.00 C ATOM 205 CD2 LEU A 15 7.226 -5.215 3.558 1.00 0.00 C ATOM 0 H LEU A 15 4.543 -5.612 1.845 1.00 0.00 H new ATOM 0 HA LEU A 15 7.144 -4.314 1.142 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.183 -7.224 0.976 1.00 0.00 H new ATOM 0 HB3 LEU A 15 7.842 -6.670 1.071 1.00 0.00 H new ATOM 0 HG LEU A 15 5.740 -6.743 3.248 1.00 0.00 H new ATOM 0 HD11 LEU A 15 7.647 -7.725 4.512 1.00 0.00 H new ATOM 0 HD12 LEU A 15 7.361 -8.611 2.995 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.710 -7.456 3.110 1.00 0.00 H new ATOM 0 HD21 LEU A 15 7.179 -5.283 4.645 1.00 0.00 H new ATOM 0 HD22 LEU A 15 8.251 -5.007 3.251 1.00 0.00 H new ATOM 0 HD23 LEU A 15 6.575 -4.411 3.216 1.00 0.00 H new ATOM 217 N HIS A 16 5.173 -5.776 -1.050 1.00 0.00 N ATOM 218 CA HIS A 16 4.916 -5.847 -2.519 1.00 0.00 C ATOM 219 C HIS A 16 3.698 -4.996 -2.884 1.00 0.00 C ATOM 220 O HIS A 16 2.598 -5.493 -3.021 1.00 0.00 O ATOM 221 CB HIS A 16 4.645 -7.329 -2.799 1.00 0.00 C ATOM 222 CG HIS A 16 5.640 -8.167 -2.045 1.00 0.00 C ATOM 223 ND1 HIS A 16 5.494 -8.438 -0.695 1.00 0.00 N ATOM 224 CD2 HIS A 16 6.807 -8.781 -2.428 1.00 0.00 C ATOM 225 CE1 HIS A 16 6.547 -9.182 -0.313 1.00 0.00 C ATOM 226 NE2 HIS A 16 7.378 -9.422 -1.331 1.00 0.00 N ATOM 0 H HIS A 16 4.512 -6.292 -0.469 1.00 0.00 H new ATOM 0 HA HIS A 16 5.752 -5.468 -3.106 1.00 0.00 H new ATOM 0 HB2 HIS A 16 3.630 -7.588 -2.497 1.00 0.00 H new ATOM 0 HB3 HIS A 16 4.720 -7.529 -3.868 1.00 0.00 H new ATOM 0 HD2 HIS A 16 7.219 -8.769 -3.426 1.00 0.00 H new ATOM 0 HE1 HIS A 16 6.702 -9.541 0.694 1.00 0.00 H new ATOM 0 HE2 HIS A 16 8.245 -9.959 -1.310 1.00 0.00 H new ATOM 234 N GLY A 17 3.887 -3.715 -3.041 1.00 0.00 N ATOM 235 CA GLY A 17 2.743 -2.830 -3.395 1.00 0.00 C ATOM 236 C GLY A 17 3.221 -1.381 -3.472 1.00 0.00 C ATOM 237 O GLY A 17 4.403 -1.103 -3.419 1.00 0.00 O ATOM 0 H GLY A 17 4.785 -3.243 -2.939 1.00 0.00 H new ATOM 0 HA2 GLY A 17 2.317 -3.134 -4.351 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.953 -2.924 -2.650 1.00 0.00 H new ATOM 241 N GLN A 18 2.313 -0.452 -3.595 1.00 0.00 N ATOM 242 CA GLN A 18 2.717 0.980 -3.676 1.00 0.00 C ATOM 243 C GLN A 18 2.321 1.714 -2.391 1.00 0.00 C ATOM 244 O GLN A 18 1.215 1.584 -1.905 1.00 0.00 O ATOM 245 CB GLN A 18 1.950 1.541 -4.874 1.00 0.00 C ATOM 246 CG GLN A 18 2.458 0.882 -6.158 1.00 0.00 C ATOM 247 CD GLN A 18 3.645 1.677 -6.704 1.00 0.00 C ATOM 248 OE1 GLN A 18 3.733 2.872 -6.506 1.00 0.00 O ATOM 249 NE2 GLN A 18 4.568 1.060 -7.390 1.00 0.00 N ATOM 0 H GLN A 18 1.309 -0.623 -3.643 1.00 0.00 H new ATOM 0 HA GLN A 18 3.794 1.100 -3.791 1.00 0.00 H new ATOM 0 HB2 GLN A 18 0.882 1.356 -4.755 1.00 0.00 H new ATOM 0 HB3 GLN A 18 2.082 2.622 -4.930 1.00 0.00 H new ATOM 0 HG2 GLN A 18 2.757 -0.147 -5.958 1.00 0.00 H new ATOM 0 HG3 GLN A 18 1.660 0.843 -6.900 1.00 0.00 H new ATOM 0 HE21 GLN A 18 4.494 0.056 -7.556 1.00 0.00 H new ATOM 0 HE22 GLN A 18 5.363 1.581 -7.760 1.00 0.00 H new ATOM 258 N CYS A 19 3.218 2.487 -1.840 1.00 0.00 N ATOM 259 CA CYS A 19 2.894 3.230 -0.588 1.00 0.00 C ATOM 260 C CYS A 19 2.249 4.577 -0.925 1.00 0.00 C ATOM 261 O CYS A 19 2.700 5.291 -1.799 1.00 0.00 O ATOM 262 CB CYS A 19 4.240 3.438 0.108 1.00 0.00 C ATOM 263 SG CYS A 19 4.064 3.088 1.876 1.00 0.00 S ATOM 0 H CYS A 19 4.160 2.636 -2.202 1.00 0.00 H new ATOM 0 HA CYS A 19 2.188 2.690 0.043 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.993 2.783 -0.330 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.583 4.462 -0.039 1.00 0.00 H new ATOM 0 HG CYS A 19 3.025 2.331 2.067 1.00 0.00 H new ATOM 268 N ILE A 20 1.195 4.929 -0.241 1.00 0.00 N ATOM 269 CA ILE A 20 0.519 6.228 -0.526 1.00 0.00 C ATOM 270 C ILE A 20 -0.289 6.684 0.694 1.00 0.00 C ATOM 271 O ILE A 20 -0.160 6.144 1.776 1.00 0.00 O ATOM 272 CB ILE A 20 -0.414 5.932 -1.699 1.00 0.00 C ATOM 273 CG1 ILE A 20 -1.335 4.782 -1.319 1.00 0.00 C ATOM 274 CG2 ILE A 20 0.405 5.540 -2.931 1.00 0.00 C ATOM 275 CD1 ILE A 20 -2.511 4.727 -2.297 1.00 0.00 C ATOM 0 H ILE A 20 0.772 4.374 0.503 1.00 0.00 H new ATOM 0 HA ILE A 20 1.229 7.023 -0.753 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.001 6.821 -1.930 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -0.786 3.840 -1.340 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -1.701 4.916 -0.301 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -0.267 5.330 -3.763 1.00 0.00 H new ATOM 0 HG22 ILE A 20 1.072 6.359 -3.200 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.995 4.651 -2.708 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -3.172 3.903 -2.026 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -3.064 5.665 -2.254 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -2.136 4.573 -3.309 1.00 0.00 H new ATOM 287 N TYR A 21 -1.124 7.672 0.527 1.00 0.00 N ATOM 288 CA TYR A 21 -1.942 8.165 1.673 1.00 0.00 C ATOM 289 C TYR A 21 -3.355 8.522 1.194 1.00 0.00 C ATOM 290 O TYR A 21 -3.535 9.082 0.132 1.00 0.00 O ATOM 291 CB TYR A 21 -1.207 9.412 2.169 1.00 0.00 C ATOM 292 CG TYR A 21 -2.125 10.233 3.042 1.00 0.00 C ATOM 293 CD1 TYR A 21 -3.014 11.142 2.458 1.00 0.00 C ATOM 294 CD2 TYR A 21 -2.085 10.086 4.434 1.00 0.00 C ATOM 295 CE1 TYR A 21 -3.865 11.906 3.266 1.00 0.00 C ATOM 296 CE2 TYR A 21 -2.936 10.850 5.241 1.00 0.00 C ATOM 297 CZ TYR A 21 -3.825 11.760 4.658 1.00 0.00 C ATOM 298 OH TYR A 21 -4.663 12.513 5.455 1.00 0.00 O ATOM 0 H TYR A 21 -1.276 8.161 -0.355 1.00 0.00 H new ATOM 0 HA TYR A 21 -2.054 7.419 2.460 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.319 9.123 2.731 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -0.868 10.007 1.321 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -3.044 11.254 1.384 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -1.399 9.384 4.884 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -4.552 12.607 2.816 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -2.907 10.737 6.315 1.00 0.00 H new ATOM 0 HH TYR A 21 -5.489 12.710 4.966 1.00 0.00 H new ATOM 308 N LEU A 22 -4.357 8.194 1.965 1.00 0.00 N ATOM 309 CA LEU A 22 -5.756 8.509 1.541 1.00 0.00 C ATOM 310 C LEU A 22 -6.225 9.840 2.141 1.00 0.00 C ATOM 311 O LEU A 22 -5.993 10.127 3.298 1.00 0.00 O ATOM 312 CB LEU A 22 -6.598 7.351 2.084 1.00 0.00 C ATOM 313 CG LEU A 22 -7.029 6.428 0.939 1.00 0.00 C ATOM 314 CD1 LEU A 22 -8.225 7.038 0.210 1.00 0.00 C ATOM 315 CD2 LEU A 22 -5.874 6.239 -0.051 1.00 0.00 C ATOM 0 H LEU A 22 -4.270 7.724 2.866 1.00 0.00 H new ATOM 0 HA LEU A 22 -5.840 8.613 0.459 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -6.023 6.787 2.819 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -7.477 7.740 2.598 1.00 0.00 H new ATOM 0 HG LEU A 22 -7.307 5.459 1.354 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -8.529 6.380 -0.604 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -9.053 7.159 0.908 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -7.947 8.011 -0.195 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -6.192 5.581 -0.860 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -5.585 7.206 -0.462 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -5.022 5.795 0.464 1.00 0.00 H new ATOM 327 N VAL A 23 -6.889 10.652 1.358 1.00 0.00 N ATOM 328 CA VAL A 23 -7.381 11.962 1.879 1.00 0.00 C ATOM 329 C VAL A 23 -8.790 11.809 2.462 1.00 0.00 C ATOM 330 O VAL A 23 -9.184 12.540 3.349 1.00 0.00 O ATOM 331 CB VAL A 23 -7.395 12.897 0.672 1.00 0.00 C ATOM 332 CG1 VAL A 23 -8.512 12.479 -0.285 1.00 0.00 C ATOM 333 CG2 VAL A 23 -7.638 14.330 1.147 1.00 0.00 C ATOM 0 H VAL A 23 -7.111 10.464 0.380 1.00 0.00 H new ATOM 0 HA VAL A 23 -6.749 12.347 2.680 1.00 0.00 H new ATOM 0 HB VAL A 23 -6.437 12.841 0.155 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -8.522 13.147 -1.147 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -8.340 11.456 -0.620 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -9.472 12.536 0.229 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -7.649 15.001 0.288 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -8.597 14.385 1.662 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -6.842 14.627 1.830 1.00 0.00 H new ATOM 343 N ASP A 24 -9.547 10.859 1.983 1.00 0.00 N ATOM 344 CA ASP A 24 -10.920 10.660 2.530 1.00 0.00 C ATOM 345 C ASP A 24 -10.817 9.918 3.863 1.00 0.00 C ATOM 346 O ASP A 24 -11.742 9.889 4.653 1.00 0.00 O ATOM 347 CB ASP A 24 -11.648 9.807 1.490 1.00 0.00 C ATOM 348 CG ASP A 24 -13.147 9.796 1.795 1.00 0.00 C ATOM 349 OD1 ASP A 24 -13.605 10.719 2.448 1.00 0.00 O ATOM 350 OD2 ASP A 24 -13.810 8.864 1.372 1.00 0.00 O ATOM 0 H ASP A 24 -9.276 10.215 1.240 1.00 0.00 H new ATOM 0 HA ASP A 24 -11.447 11.597 2.710 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -11.473 10.205 0.491 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -11.257 8.790 1.501 1.00 0.00 H new ATOM 355 N MET A 25 -9.679 9.338 4.118 1.00 0.00 N ATOM 356 CA MET A 25 -9.459 8.607 5.393 1.00 0.00 C ATOM 357 C MET A 25 -8.003 8.806 5.811 1.00 0.00 C ATOM 358 O MET A 25 -7.224 7.877 5.828 1.00 0.00 O ATOM 359 CB MET A 25 -9.738 7.139 5.071 1.00 0.00 C ATOM 360 CG MET A 25 -11.182 6.800 5.445 1.00 0.00 C ATOM 361 SD MET A 25 -12.277 7.224 4.068 1.00 0.00 S ATOM 362 CE MET A 25 -13.832 6.751 4.864 1.00 0.00 C ATOM 0 H MET A 25 -8.879 9.340 3.485 1.00 0.00 H new ATOM 0 HA MET A 25 -10.096 8.953 6.207 1.00 0.00 H new ATOM 0 HB2 MET A 25 -9.572 6.950 4.010 1.00 0.00 H new ATOM 0 HB3 MET A 25 -9.049 6.498 5.620 1.00 0.00 H new ATOM 0 HG2 MET A 25 -11.269 5.739 5.679 1.00 0.00 H new ATOM 0 HG3 MET A 25 -11.476 7.349 6.340 1.00 0.00 H new ATOM 0 HE1 MET A 25 -14.661 6.932 4.180 1.00 0.00 H new ATOM 0 HE2 MET A 25 -13.801 5.693 5.124 1.00 0.00 H new ATOM 0 HE3 MET A 25 -13.972 7.343 5.769 1.00 0.00 H new ATOM 372 N SER A 26 -7.642 10.030 6.115 1.00 0.00 N ATOM 373 CA SER A 26 -6.234 10.357 6.508 1.00 0.00 C ATOM 374 C SER A 26 -5.546 9.173 7.188 1.00 0.00 C ATOM 375 O SER A 26 -5.551 9.041 8.397 1.00 0.00 O ATOM 376 CB SER A 26 -6.361 11.533 7.474 1.00 0.00 C ATOM 377 OG SER A 26 -7.248 11.182 8.528 1.00 0.00 O ATOM 0 H SER A 26 -8.275 10.830 6.107 1.00 0.00 H new ATOM 0 HA SER A 26 -5.622 10.595 5.638 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.383 11.794 7.878 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.733 12.412 6.948 1.00 0.00 H new ATOM 0 HG SER A 26 -6.935 10.359 8.959 1.00 0.00 H new ATOM 383 N GLN A 27 -4.944 8.317 6.410 1.00 0.00 N ATOM 384 CA GLN A 27 -4.238 7.140 6.984 1.00 0.00 C ATOM 385 C GLN A 27 -3.248 6.585 5.956 1.00 0.00 C ATOM 386 O GLN A 27 -3.182 7.048 4.833 1.00 0.00 O ATOM 387 CB GLN A 27 -5.337 6.120 7.298 1.00 0.00 C ATOM 388 CG GLN A 27 -5.766 5.401 6.017 1.00 0.00 C ATOM 389 CD GLN A 27 -7.241 5.008 6.124 1.00 0.00 C ATOM 390 OE1 GLN A 27 -7.929 5.434 7.031 1.00 0.00 O ATOM 391 NE2 GLN A 27 -7.758 4.208 5.234 1.00 0.00 N ATOM 0 H GLN A 27 -4.911 8.384 5.393 1.00 0.00 H new ATOM 0 HA GLN A 27 -3.666 7.389 7.878 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -4.974 5.396 8.027 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -6.194 6.623 7.747 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -5.613 6.049 5.154 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -5.152 4.514 5.862 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -7.181 3.851 4.473 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -8.740 3.940 5.299 1.00 0.00 H new ATOM 400 N ASN A 28 -2.482 5.599 6.327 1.00 0.00 N ATOM 401 CA ASN A 28 -1.501 5.020 5.367 1.00 0.00 C ATOM 402 C ASN A 28 -2.190 4.012 4.446 1.00 0.00 C ATOM 403 O ASN A 28 -2.602 2.949 4.867 1.00 0.00 O ATOM 404 CB ASN A 28 -0.454 4.324 6.238 1.00 0.00 C ATOM 405 CG ASN A 28 0.944 4.617 5.690 1.00 0.00 C ATOM 406 OD1 ASN A 28 1.283 5.757 5.438 1.00 0.00 O ATOM 407 ND2 ASN A 28 1.775 3.631 5.493 1.00 0.00 N ATOM 0 H ASN A 28 -2.492 5.169 7.252 1.00 0.00 H new ATOM 0 HA ASN A 28 -1.056 5.781 4.726 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -0.533 4.673 7.268 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -0.633 3.249 6.251 1.00 0.00 H new ATOM 0 HD21 ASN A 28 2.709 3.817 5.128 1.00 0.00 H new ATOM 0 HD22 ASN A 28 1.491 2.674 5.704 1.00 0.00 H new ATOM 414 N TYR A 29 -2.314 4.338 3.189 1.00 0.00 N ATOM 415 CA TYR A 29 -2.970 3.402 2.234 1.00 0.00 C ATOM 416 C TYR A 29 -1.904 2.647 1.437 1.00 0.00 C ATOM 417 O TYR A 29 -1.109 3.238 0.733 1.00 0.00 O ATOM 418 CB TYR A 29 -3.800 4.299 1.321 1.00 0.00 C ATOM 419 CG TYR A 29 -4.546 3.458 0.312 1.00 0.00 C ATOM 420 CD1 TYR A 29 -3.855 2.830 -0.730 1.00 0.00 C ATOM 421 CD2 TYR A 29 -5.933 3.318 0.416 1.00 0.00 C ATOM 422 CE1 TYR A 29 -4.550 2.060 -1.668 1.00 0.00 C ATOM 423 CE2 TYR A 29 -6.630 2.549 -0.521 1.00 0.00 C ATOM 424 CZ TYR A 29 -5.940 1.919 -1.564 1.00 0.00 C ATOM 425 OH TYR A 29 -6.628 1.160 -2.489 1.00 0.00 O ATOM 0 H TYR A 29 -1.988 5.215 2.781 1.00 0.00 H new ATOM 0 HA TYR A 29 -3.585 2.652 2.730 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.505 4.882 1.913 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -3.152 5.009 0.807 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -2.784 2.940 -0.810 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -6.466 3.804 1.220 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -4.016 1.575 -2.471 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -7.702 2.441 -0.440 1.00 0.00 H new ATOM 0 HH TYR A 29 -7.583 1.165 -2.271 1.00 0.00 H new ATOM 435 N CYS A 30 -1.867 1.349 1.550 1.00 0.00 N ATOM 436 CA CYS A 30 -0.837 0.572 0.802 1.00 0.00 C ATOM 437 C CYS A 30 -1.500 -0.417 -0.159 1.00 0.00 C ATOM 438 O CYS A 30 -2.110 -1.384 0.252 1.00 0.00 O ATOM 439 CB CYS A 30 -0.049 -0.175 1.878 1.00 0.00 C ATOM 440 SG CYS A 30 1.163 0.943 2.623 1.00 0.00 S ATOM 0 H CYS A 30 -2.501 0.794 2.124 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.199 1.216 0.197 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.727 -0.555 2.642 1.00 0.00 H new ATOM 0 HB3 CYS A 30 0.456 -1.037 1.442 1.00 0.00 H new ATOM 0 HG CYS A 30 2.297 0.323 2.762 1.00 0.00 H new ATOM 445 N ARG A 31 -1.375 -0.190 -1.439 1.00 0.00 N ATOM 446 CA ARG A 31 -1.991 -1.129 -2.422 1.00 0.00 C ATOM 447 C ARG A 31 -1.079 -2.344 -2.608 1.00 0.00 C ATOM 448 O ARG A 31 0.046 -2.223 -3.045 1.00 0.00 O ATOM 449 CB ARG A 31 -2.102 -0.336 -3.726 1.00 0.00 C ATOM 450 CG ARG A 31 -2.338 -1.299 -4.892 1.00 0.00 C ATOM 451 CD ARG A 31 -3.547 -2.187 -4.585 1.00 0.00 C ATOM 452 NE ARG A 31 -4.722 -1.274 -4.645 1.00 0.00 N ATOM 453 CZ ARG A 31 -5.931 -1.766 -4.619 1.00 0.00 C ATOM 454 NH1 ARG A 31 -6.501 -2.154 -5.727 1.00 0.00 N ATOM 455 NH2 ARG A 31 -6.570 -1.868 -3.486 1.00 0.00 N ATOM 0 H ARG A 31 -0.876 0.601 -1.846 1.00 0.00 H new ATOM 0 HA ARG A 31 -2.964 -1.496 -2.095 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -2.922 0.379 -3.660 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -1.191 0.238 -3.893 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -2.509 -0.739 -5.811 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -1.453 -1.915 -5.054 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -3.638 -2.995 -5.311 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -3.457 -2.650 -3.602 1.00 0.00 H new ATOM 0 HE ARG A 31 -4.582 -0.265 -4.706 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -6.002 -2.073 -6.613 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -7.446 -2.538 -5.707 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -6.125 -1.563 -2.620 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -7.515 -2.252 -3.466 1.00 0.00 H new ATOM 469 N CYS A 32 -1.552 -3.512 -2.275 1.00 0.00 N ATOM 470 CA CYS A 32 -0.698 -4.726 -2.430 1.00 0.00 C ATOM 471 C CYS A 32 -0.685 -5.184 -3.888 1.00 0.00 C ATOM 472 O CYS A 32 -1.435 -4.696 -4.711 1.00 0.00 O ATOM 473 CB CYS A 32 -1.342 -5.790 -1.538 1.00 0.00 C ATOM 474 SG CYS A 32 -1.211 -5.284 0.195 1.00 0.00 S ATOM 0 H CYS A 32 -2.487 -3.680 -1.904 1.00 0.00 H new ATOM 0 HA CYS A 32 0.338 -4.535 -2.149 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.389 -5.924 -1.811 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.849 -6.751 -1.686 1.00 0.00 H new ATOM 0 HG CYS A 32 0.043 -5.183 0.524 1.00 0.00 H new ATOM 479 N GLU A 33 0.166 -6.116 -4.215 1.00 0.00 N ATOM 480 CA GLU A 33 0.234 -6.606 -5.620 1.00 0.00 C ATOM 481 C GLU A 33 -0.896 -7.601 -5.887 1.00 0.00 C ATOM 482 O GLU A 33 -0.935 -8.679 -5.327 1.00 0.00 O ATOM 483 CB GLU A 33 1.597 -7.293 -5.728 1.00 0.00 C ATOM 484 CG GLU A 33 1.615 -8.223 -6.943 1.00 0.00 C ATOM 485 CD GLU A 33 3.063 -8.569 -7.298 1.00 0.00 C ATOM 486 OE1 GLU A 33 3.929 -7.754 -7.028 1.00 0.00 O ATOM 487 OE2 GLU A 33 3.280 -9.643 -7.834 1.00 0.00 O ATOM 0 H GLU A 33 0.818 -6.560 -3.569 1.00 0.00 H new ATOM 0 HA GLU A 33 0.123 -5.802 -6.348 1.00 0.00 H new ATOM 0 HB2 GLU A 33 2.385 -6.545 -5.819 1.00 0.00 H new ATOM 0 HB3 GLU A 33 1.801 -7.861 -4.821 1.00 0.00 H new ATOM 0 HG2 GLU A 33 1.055 -9.133 -6.727 1.00 0.00 H new ATOM 0 HG3 GLU A 33 1.126 -7.742 -7.790 1.00 0.00 H new ATOM 494 N VAL A 34 -1.814 -7.248 -6.742 1.00 0.00 N ATOM 495 CA VAL A 34 -2.939 -8.175 -7.049 1.00 0.00 C ATOM 496 C VAL A 34 -2.395 -9.580 -7.315 1.00 0.00 C ATOM 497 O VAL A 34 -1.894 -9.870 -8.383 1.00 0.00 O ATOM 498 CB VAL A 34 -3.597 -7.601 -8.306 1.00 0.00 C ATOM 499 CG1 VAL A 34 -4.834 -8.428 -8.657 1.00 0.00 C ATOM 500 CG2 VAL A 34 -4.015 -6.151 -8.048 1.00 0.00 C ATOM 0 H VAL A 34 -1.834 -6.359 -7.241 1.00 0.00 H new ATOM 0 HA VAL A 34 -3.649 -8.257 -6.226 1.00 0.00 H new ATOM 0 HB VAL A 34 -2.888 -7.635 -9.133 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -5.303 -8.019 -9.552 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -4.541 -9.462 -8.841 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -5.542 -8.393 -7.829 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -4.484 -5.743 -8.943 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -4.724 -6.118 -7.221 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -3.136 -5.558 -7.796 1.00 0.00 H new ATOM 510 N GLY A 35 -2.482 -10.452 -6.348 1.00 0.00 N ATOM 511 CA GLY A 35 -1.962 -11.835 -6.543 1.00 0.00 C ATOM 512 C GLY A 35 -1.472 -12.396 -5.205 1.00 0.00 C ATOM 513 O GLY A 35 -1.233 -13.580 -5.070 1.00 0.00 O ATOM 0 H GLY A 35 -2.890 -10.267 -5.432 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -2.745 -12.474 -6.951 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -1.146 -11.829 -7.266 1.00 0.00 H new ATOM 517 N TYR A 36 -1.322 -11.558 -4.214 1.00 0.00 N ATOM 518 CA TYR A 36 -0.849 -12.050 -2.887 1.00 0.00 C ATOM 519 C TYR A 36 -2.013 -12.697 -2.134 1.00 0.00 C ATOM 520 O TYR A 36 -3.152 -12.608 -2.548 1.00 0.00 O ATOM 521 CB TYR A 36 -0.356 -10.799 -2.159 1.00 0.00 C ATOM 522 CG TYR A 36 1.153 -10.803 -2.137 1.00 0.00 C ATOM 523 CD1 TYR A 36 1.874 -10.236 -3.197 1.00 0.00 C ATOM 524 CD2 TYR A 36 1.833 -11.381 -1.060 1.00 0.00 C ATOM 525 CE1 TYR A 36 3.274 -10.249 -3.177 1.00 0.00 C ATOM 526 CE2 TYR A 36 3.231 -11.395 -1.043 1.00 0.00 C ATOM 527 CZ TYR A 36 3.951 -10.829 -2.100 1.00 0.00 C ATOM 528 OH TYR A 36 5.330 -10.847 -2.080 1.00 0.00 O ATOM 0 H TYR A 36 -1.506 -10.556 -4.266 1.00 0.00 H new ATOM 0 HA TYR A 36 -0.065 -12.803 -2.969 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -0.722 -9.903 -2.660 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -0.747 -10.777 -1.142 1.00 0.00 H new ATOM 0 HD1 TYR A 36 1.350 -9.789 -4.029 1.00 0.00 H new ATOM 0 HD2 TYR A 36 1.278 -11.816 -0.242 1.00 0.00 H new ATOM 0 HE1 TYR A 36 3.830 -9.811 -3.993 1.00 0.00 H new ATOM 0 HE2 TYR A 36 3.756 -11.844 -0.212 1.00 0.00 H new ATOM 0 HH TYR A 36 5.668 -11.042 -2.979 1.00 0.00 H new ATOM 538 N THR A 37 -1.749 -13.354 -1.035 1.00 0.00 N ATOM 539 CA THR A 37 -2.875 -14.000 -0.289 1.00 0.00 C ATOM 540 C THR A 37 -3.142 -13.274 1.032 1.00 0.00 C ATOM 541 O THR A 37 -3.542 -13.873 2.010 1.00 0.00 O ATOM 542 CB THR A 37 -2.442 -15.448 -0.034 1.00 0.00 C ATOM 543 OG1 THR A 37 -3.177 -15.971 1.063 1.00 0.00 O ATOM 544 CG2 THR A 37 -0.947 -15.508 0.282 1.00 0.00 C ATOM 0 H THR A 37 -0.822 -13.472 -0.626 1.00 0.00 H new ATOM 0 HA THR A 37 -3.802 -13.958 -0.861 1.00 0.00 H new ATOM 0 HB THR A 37 -2.638 -16.039 -0.929 1.00 0.00 H new ATOM 0 HG1 THR A 37 -3.709 -15.256 1.471 1.00 0.00 H new ATOM 0 HG21 THR A 37 -0.654 -16.543 0.461 1.00 0.00 H new ATOM 0 HG22 THR A 37 -0.381 -15.111 -0.561 1.00 0.00 H new ATOM 0 HG23 THR A 37 -0.739 -14.913 1.171 1.00 0.00 H new ATOM 552 N GLY A 38 -2.938 -11.989 1.065 1.00 0.00 N ATOM 553 CA GLY A 38 -3.192 -11.230 2.321 1.00 0.00 C ATOM 554 C GLY A 38 -3.352 -9.744 2.000 1.00 0.00 C ATOM 555 O GLY A 38 -2.915 -9.271 0.969 1.00 0.00 O ATOM 0 H GLY A 38 -2.607 -11.431 0.278 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -4.091 -11.606 2.809 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -2.367 -11.375 3.018 1.00 0.00 H new ATOM 559 N VAL A 39 -3.963 -8.999 2.881 1.00 0.00 N ATOM 560 CA VAL A 39 -4.137 -7.538 2.633 1.00 0.00 C ATOM 561 C VAL A 39 -2.924 -6.781 3.174 1.00 0.00 C ATOM 562 O VAL A 39 -3.030 -5.669 3.653 1.00 0.00 O ATOM 563 CB VAL A 39 -5.400 -7.152 3.403 1.00 0.00 C ATOM 564 CG1 VAL A 39 -5.111 -7.178 4.905 1.00 0.00 C ATOM 565 CG2 VAL A 39 -5.835 -5.742 2.995 1.00 0.00 C ATOM 0 H VAL A 39 -4.349 -9.338 3.762 1.00 0.00 H new ATOM 0 HA VAL A 39 -4.224 -7.298 1.573 1.00 0.00 H new ATOM 0 HB VAL A 39 -6.195 -7.861 3.173 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -6.012 -6.903 5.454 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -4.800 -8.181 5.198 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -4.315 -6.469 5.135 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -6.736 -5.466 3.544 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -5.039 -5.035 3.226 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -6.041 -5.720 1.925 1.00 0.00 H new ATOM 575 N ARG A 40 -1.770 -7.386 3.106 1.00 0.00 N ATOM 576 CA ARG A 40 -0.538 -6.727 3.617 1.00 0.00 C ATOM 577 C ARG A 40 0.646 -7.071 2.704 1.00 0.00 C ATOM 578 O ARG A 40 1.791 -6.925 3.076 1.00 0.00 O ATOM 579 CB ARG A 40 -0.350 -7.316 5.015 1.00 0.00 C ATOM 580 CG ARG A 40 0.896 -6.712 5.674 1.00 0.00 C ATOM 581 CD ARG A 40 1.756 -7.808 6.317 1.00 0.00 C ATOM 582 NE ARG A 40 1.660 -8.996 5.421 1.00 0.00 N ATOM 583 CZ ARG A 40 1.534 -10.188 5.937 1.00 0.00 C ATOM 584 NH1 ARG A 40 2.513 -10.707 6.629 1.00 0.00 N ATOM 585 NH2 ARG A 40 0.432 -10.863 5.760 1.00 0.00 N ATOM 0 H ARG A 40 -1.628 -8.317 2.714 1.00 0.00 H new ATOM 0 HA ARG A 40 -0.607 -5.639 3.642 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.230 -7.113 5.626 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -0.249 -8.400 4.952 1.00 0.00 H new ATOM 0 HG2 ARG A 40 1.482 -6.173 4.929 1.00 0.00 H new ATOM 0 HG3 ARG A 40 0.598 -5.986 6.431 1.00 0.00 H new ATOM 0 HD2 ARG A 40 2.791 -7.481 6.419 1.00 0.00 H new ATOM 0 HD3 ARG A 40 1.397 -8.046 7.318 1.00 0.00 H new ATOM 0 HE ARG A 40 1.693 -8.877 4.408 1.00 0.00 H new ATOM 0 HH11 ARG A 40 3.376 -10.181 6.766 1.00 0.00 H new ATOM 0 HH12 ARG A 40 2.415 -11.639 7.032 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -0.332 -10.459 5.218 1.00 0.00 H new ATOM 0 HH22 ARG A 40 0.334 -11.795 6.164 1.00 0.00 H new ATOM 599 N CYS A 41 0.360 -7.528 1.506 1.00 0.00 N ATOM 600 CA CYS A 41 1.442 -7.898 0.533 1.00 0.00 C ATOM 601 C CYS A 41 2.716 -8.332 1.263 1.00 0.00 C ATOM 602 O CYS A 41 3.603 -7.540 1.516 1.00 0.00 O ATOM 603 CB CYS A 41 1.697 -6.646 -0.316 1.00 0.00 C ATOM 604 SG CYS A 41 1.721 -5.168 0.726 1.00 0.00 S ATOM 0 H CYS A 41 -0.589 -7.662 1.156 1.00 0.00 H new ATOM 0 HA CYS A 41 1.141 -8.743 -0.087 1.00 0.00 H new ATOM 0 HB2 CYS A 41 2.647 -6.743 -0.841 1.00 0.00 H new ATOM 0 HB3 CYS A 41 0.921 -6.550 -1.075 1.00 0.00 H new ATOM 0 HG CYS A 41 2.009 -5.503 1.948 1.00 0.00 H new ATOM 609 N GLU A 42 2.807 -9.587 1.604 1.00 0.00 N ATOM 610 CA GLU A 42 4.018 -10.087 2.321 1.00 0.00 C ATOM 611 C GLU A 42 4.248 -11.569 2.011 1.00 0.00 C ATOM 612 O GLU A 42 5.371 -12.020 1.907 1.00 0.00 O ATOM 613 CB GLU A 42 3.713 -9.896 3.804 1.00 0.00 C ATOM 614 CG GLU A 42 4.932 -10.310 4.631 1.00 0.00 C ATOM 615 CD GLU A 42 4.868 -11.812 4.920 1.00 0.00 C ATOM 616 OE1 GLU A 42 3.805 -12.383 4.743 1.00 0.00 O ATOM 617 OE2 GLU A 42 5.882 -12.363 5.314 1.00 0.00 O ATOM 0 H GLU A 42 2.094 -10.292 1.417 1.00 0.00 H new ATOM 0 HA GLU A 42 4.920 -9.555 2.018 1.00 0.00 H new ATOM 0 HB2 GLU A 42 3.461 -8.854 4.004 1.00 0.00 H new ATOM 0 HB3 GLU A 42 2.847 -10.494 4.088 1.00 0.00 H new ATOM 0 HG2 GLU A 42 5.849 -10.072 4.091 1.00 0.00 H new ATOM 0 HG3 GLU A 42 4.958 -9.750 5.566 1.00 0.00 H new ATOM 624 N HIS A 43 3.197 -12.331 1.846 1.00 0.00 N ATOM 625 CA HIS A 43 3.379 -13.775 1.529 1.00 0.00 C ATOM 626 C HIS A 43 2.708 -14.117 0.191 1.00 0.00 C ATOM 627 O HIS A 43 1.503 -13.993 0.019 1.00 0.00 O ATOM 628 CB HIS A 43 2.748 -14.549 2.692 1.00 0.00 C ATOM 629 CG HIS A 43 1.337 -14.091 2.938 1.00 0.00 C ATOM 630 ND1 HIS A 43 0.819 -12.906 3.398 1.00 0.00 N flip ATOM 631 CD2 HIS A 43 0.250 -14.921 2.728 1.00 0.00 C flip ATOM 632 CE1 HIS A 43 -0.566 -12.998 3.474 1.00 0.00 C flip ATOM 633 NE2 HIS A 43 -0.857 -14.234 3.059 1.00 0.00 N flip ATOM 0 H HIS A 43 2.229 -12.017 1.917 1.00 0.00 H new ATOM 0 HA HIS A 43 4.431 -14.037 1.421 1.00 0.00 H new ATOM 0 HB2 HIS A 43 2.755 -15.616 2.470 1.00 0.00 H new ATOM 0 HB3 HIS A 43 3.343 -14.407 3.594 1.00 0.00 H new ATOM 0 HD2 HIS A 43 0.285 -15.937 2.364 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -1.258 -12.235 3.799 1.00 0.00 H new ATOM 0 HE2 HIS A 43 -1.803 -14.610 3.000 1.00 0.00 H new ATOM 641 N PHE A 44 3.501 -14.542 -0.758 1.00 0.00 N ATOM 642 CA PHE A 44 2.970 -14.901 -2.104 1.00 0.00 C ATOM 643 C PHE A 44 2.361 -16.306 -2.069 1.00 0.00 C ATOM 644 O PHE A 44 3.059 -17.294 -1.960 1.00 0.00 O ATOM 645 CB PHE A 44 4.203 -14.863 -3.012 1.00 0.00 C ATOM 646 CG PHE A 44 3.801 -14.970 -4.465 1.00 0.00 C ATOM 647 CD1 PHE A 44 2.906 -14.048 -5.022 1.00 0.00 C ATOM 648 CD2 PHE A 44 4.340 -15.988 -5.261 1.00 0.00 C ATOM 649 CE1 PHE A 44 2.552 -14.144 -6.374 1.00 0.00 C ATOM 650 CE2 PHE A 44 3.984 -16.085 -6.612 1.00 0.00 C ATOM 651 CZ PHE A 44 3.091 -15.163 -7.168 1.00 0.00 C ATOM 0 H PHE A 44 4.509 -14.657 -0.654 1.00 0.00 H new ATOM 0 HA PHE A 44 2.183 -14.229 -2.447 1.00 0.00 H new ATOM 0 HB2 PHE A 44 4.752 -13.936 -2.849 1.00 0.00 H new ATOM 0 HB3 PHE A 44 4.876 -15.681 -2.755 1.00 0.00 H new ATOM 0 HD1 PHE A 44 2.489 -13.263 -4.409 1.00 0.00 H new ATOM 0 HD2 PHE A 44 5.031 -16.699 -4.833 1.00 0.00 H new ATOM 0 HE1 PHE A 44 1.863 -13.432 -6.804 1.00 0.00 H new ATOM 0 HE2 PHE A 44 4.399 -16.872 -7.225 1.00 0.00 H new ATOM 0 HZ PHE A 44 2.817 -15.237 -8.210 1.00 0.00 H new ATOM 661 N PHE A 45 1.064 -16.401 -2.159 1.00 0.00 N ATOM 662 CA PHE A 45 0.408 -17.739 -2.129 1.00 0.00 C ATOM 663 C PHE A 45 0.713 -18.493 -3.429 1.00 0.00 C ATOM 664 O PHE A 45 0.547 -19.693 -3.517 1.00 0.00 O ATOM 665 CB PHE A 45 -1.091 -17.424 -1.970 1.00 0.00 C ATOM 666 CG PHE A 45 -1.925 -18.159 -2.996 1.00 0.00 C ATOM 667 CD1 PHE A 45 -1.969 -19.558 -3.000 1.00 0.00 C ATOM 668 CD2 PHE A 45 -2.654 -17.433 -3.942 1.00 0.00 C ATOM 669 CE1 PHE A 45 -2.744 -20.231 -3.953 1.00 0.00 C ATOM 670 CE2 PHE A 45 -3.428 -18.103 -4.896 1.00 0.00 C ATOM 671 CZ PHE A 45 -3.474 -19.503 -4.901 1.00 0.00 C ATOM 0 H PHE A 45 0.428 -15.609 -2.252 1.00 0.00 H new ATOM 0 HA PHE A 45 0.760 -18.383 -1.323 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -1.418 -17.702 -0.968 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -1.251 -16.351 -2.071 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -1.406 -20.118 -2.269 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -2.620 -16.354 -3.937 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -2.779 -21.310 -3.957 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -3.989 -17.541 -5.628 1.00 0.00 H new ATOM 0 HZ PHE A 45 -4.072 -20.021 -5.636 1.00 0.00 H new ATOM 681 N LEU A 46 1.157 -17.795 -4.436 1.00 0.00 N ATOM 682 CA LEU A 46 1.471 -18.463 -5.730 1.00 0.00 C ATOM 683 C LEU A 46 2.986 -18.613 -5.896 1.00 0.00 C ATOM 684 O LEU A 46 3.688 -18.457 -4.910 1.00 0.00 O ATOM 685 CB LEU A 46 0.904 -17.528 -6.798 1.00 0.00 C ATOM 686 CG LEU A 46 -0.620 -17.503 -6.697 1.00 0.00 C ATOM 687 CD1 LEU A 46 -1.119 -16.072 -6.910 1.00 0.00 C ATOM 688 CD2 LEU A 46 -1.216 -18.417 -7.770 1.00 0.00 C ATOM 689 OXT LEU A 46 3.417 -18.881 -7.005 1.00 0.00 O ATOM 0 H LEU A 46 1.317 -16.788 -4.419 1.00 0.00 H new ATOM 0 HA LEU A 46 1.047 -19.465 -5.794 1.00 0.00 H new ATOM 0 HB2 LEU A 46 1.304 -16.523 -6.666 1.00 0.00 H new ATOM 0 HB3 LEU A 46 1.208 -17.864 -7.789 1.00 0.00 H new ATOM 0 HG LEU A 46 -0.927 -17.853 -5.711 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -2.206 -16.051 -6.838 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -0.693 -15.421 -6.147 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -0.814 -15.723 -7.897 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -2.304 -18.400 -7.699 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -0.911 -18.067 -8.756 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -0.858 -19.436 -7.620 1.00 0.00 H new TER 701 LEU A 46