USER MOD reduce.3.24.130724 H: found=0, std=0, add=407, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 406 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 12 LYS NZ :NH3+ -152:sc= 1.86 (180deg=0.0813!) USER MOD Set 1.2: A 52 SER OG : rot 160:sc= 0.0658 USER MOD Single : A 1 LYS N :NH3+ -177:sc= 0.355 (180deg=0.319) USER MOD Single : A 1 LYS NZ :NH3+ 166:sc= -0.0167 (180deg=-0.348) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0.00894 K(o=0.0089,f=-3!) USER MOD Single : A 19 ASN : amide:sc= -4.47! C(o=-4.5!,f=-16!) USER MOD Single : A 20 TYR OH : rot 132:sc= -1.96! USER MOD Single : A 23 ASN : amide:sc= -0.45 X(o=-0.45,f=-0.036) USER MOD Single : A 24 GLN : amide:sc= -0.0949 K(o=-0.095,f=-1.2!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl 164:sc= 0 (180deg=-0.373) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 34 HIS :FLIP no HD1:sc= -1.19 F(o=-2.1,f=-1.2) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot 70:sc= 0.725 USER MOD Single : A 41 TYR OH : rot 165:sc= 0 USER MOD Single : A 48 ASN : amide:sc= -1.68! C(o=-1.7!,f=-6.5!) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot 180:sc= 0.118 USER MOD Single : A 57 ASN :FLIP amide:sc= -1.53 F(o=-2.1!,f=-1.5) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -4.733 10.010 -3.612 1.00 0.00 N ATOM 2 CA LYS A 1 -3.719 9.540 -4.600 1.00 0.00 C ATOM 3 C LYS A 1 -3.623 8.011 -4.566 1.00 0.00 C ATOM 4 O LYS A 1 -3.943 7.383 -3.577 1.00 0.00 O ATOM 5 CB LYS A 1 -2.399 10.180 -4.148 1.00 0.00 C ATOM 6 CG LYS A 1 -1.786 9.359 -3.009 1.00 0.00 C ATOM 7 CD LYS A 1 -0.579 10.098 -2.429 1.00 0.00 C ATOM 8 CE LYS A 1 -0.198 9.469 -1.087 1.00 0.00 C ATOM 9 NZ LYS A 1 0.867 10.352 -0.535 1.00 0.00 N ATOM 0 H1 LYS A 1 -4.828 11.044 -3.677 1.00 0.00 H new ATOM 0 H2 LYS A 1 -5.650 9.564 -3.817 1.00 0.00 H new ATOM 0 H3 LYS A 1 -4.429 9.751 -2.652 1.00 0.00 H new ATOM 0 HA LYS A 1 -3.973 9.818 -5.623 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -1.704 10.232 -4.986 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -2.575 11.203 -3.817 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -2.529 9.190 -2.230 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -1.482 8.379 -3.378 1.00 0.00 H new ATOM 0 HD2 LYS A 1 0.262 10.044 -3.121 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -0.814 11.154 -2.295 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -1.056 9.419 -0.417 1.00 0.00 H new ATOM 0 HE3 LYS A 1 0.164 8.449 -1.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 1.013 10.133 0.471 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 1.753 10.194 -1.056 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 0.580 11.347 -0.635 1.00 0.00 H new ATOM 25 N ASP A 2 -3.176 7.408 -5.632 1.00 0.00 N ATOM 26 CA ASP A 2 -3.055 5.923 -5.647 1.00 0.00 C ATOM 27 C ASP A 2 -1.589 5.520 -5.459 1.00 0.00 C ATOM 28 O ASP A 2 -0.698 6.112 -6.035 1.00 0.00 O ATOM 29 CB ASP A 2 -3.560 5.499 -7.025 1.00 0.00 C ATOM 30 CG ASP A 2 -4.879 6.212 -7.325 1.00 0.00 C ATOM 31 OD1 ASP A 2 -5.590 6.520 -6.383 1.00 0.00 O ATOM 32 OD2 ASP A 2 -5.157 6.438 -8.491 1.00 0.00 O ATOM 0 H ASP A 2 -2.890 7.877 -6.491 1.00 0.00 H new ATOM 0 HA ASP A 2 -3.622 5.448 -4.846 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -2.820 5.744 -7.787 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -3.703 4.419 -7.055 1.00 0.00 H new ATOM 37 N GLY A 3 -1.326 4.523 -4.656 1.00 0.00 N ATOM 38 CA GLY A 3 0.091 4.105 -4.442 1.00 0.00 C ATOM 39 C GLY A 3 0.157 2.927 -3.466 1.00 0.00 C ATOM 40 O GLY A 3 -0.845 2.336 -3.115 1.00 0.00 O ATOM 0 H GLY A 3 -2.024 3.984 -4.143 1.00 0.00 H new ATOM 0 HA2 GLY A 3 0.542 3.823 -5.394 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.669 4.942 -4.051 1.00 0.00 H new ATOM 44 N TYR A 4 1.340 2.582 -3.029 1.00 0.00 N ATOM 45 CA TYR A 4 1.489 1.442 -2.077 1.00 0.00 C ATOM 46 C TYR A 4 1.696 1.967 -0.653 1.00 0.00 C ATOM 47 O TYR A 4 2.594 2.746 -0.408 1.00 0.00 O ATOM 48 CB TYR A 4 2.736 0.694 -2.554 1.00 0.00 C ATOM 49 CG TYR A 4 2.495 0.150 -3.940 1.00 0.00 C ATOM 50 CD1 TYR A 4 2.810 0.928 -5.061 1.00 0.00 C ATOM 51 CD2 TYR A 4 1.957 -1.132 -4.107 1.00 0.00 C ATOM 52 CE1 TYR A 4 2.588 0.424 -6.347 1.00 0.00 C ATOM 53 CE2 TYR A 4 1.735 -1.636 -5.393 1.00 0.00 C ATOM 54 CZ TYR A 4 2.050 -0.858 -6.514 1.00 0.00 C ATOM 55 OH TYR A 4 1.831 -1.355 -7.782 1.00 0.00 O ATOM 0 H TYR A 4 2.212 3.042 -3.291 1.00 0.00 H new ATOM 0 HA TYR A 4 0.607 0.801 -2.056 1.00 0.00 H new ATOM 0 HB2 TYR A 4 3.596 1.364 -2.559 1.00 0.00 H new ATOM 0 HB3 TYR A 4 2.970 -0.120 -1.868 1.00 0.00 H new ATOM 0 HD1 TYR A 4 3.224 1.917 -4.933 1.00 0.00 H new ATOM 0 HD2 TYR A 4 1.713 -1.732 -3.243 1.00 0.00 H new ATOM 0 HE1 TYR A 4 2.832 1.024 -7.211 1.00 0.00 H new ATOM 0 HE2 TYR A 4 1.321 -2.625 -5.521 1.00 0.00 H new ATOM 0 HH TYR A 4 1.455 -2.258 -7.719 1.00 0.00 H new ATOM 65 N PRO A 5 0.855 1.522 0.241 1.00 0.00 N ATOM 66 CA PRO A 5 0.951 1.957 1.651 1.00 0.00 C ATOM 67 C PRO A 5 2.035 1.160 2.386 1.00 0.00 C ATOM 68 O PRO A 5 2.200 -0.025 2.173 1.00 0.00 O ATOM 69 CB PRO A 5 -0.430 1.637 2.214 1.00 0.00 C ATOM 70 CG PRO A 5 -0.964 0.530 1.356 1.00 0.00 C ATOM 71 CD PRO A 5 -0.251 0.585 0.026 1.00 0.00 C ATOM 0 HA PRO A 5 1.221 3.007 1.759 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -0.367 1.329 3.258 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -1.081 2.511 2.178 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -0.802 -0.435 1.835 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -2.039 0.641 1.217 1.00 0.00 H new ATOM 0 HD2 PRO A 5 0.114 -0.399 -0.270 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -0.915 0.930 -0.766 1.00 0.00 H new ATOM 79 N VAL A 6 2.772 1.803 3.252 1.00 0.00 N ATOM 80 CA VAL A 6 3.842 1.086 4.006 1.00 0.00 C ATOM 81 C VAL A 6 3.512 1.075 5.499 1.00 0.00 C ATOM 82 O VAL A 6 2.564 1.694 5.940 1.00 0.00 O ATOM 83 CB VAL A 6 5.121 1.882 3.747 1.00 0.00 C ATOM 84 CG1 VAL A 6 5.492 1.784 2.268 1.00 0.00 C ATOM 85 CG2 VAL A 6 4.897 3.350 4.121 1.00 0.00 C ATOM 0 H VAL A 6 2.679 2.795 3.470 1.00 0.00 H new ATOM 0 HA VAL A 6 3.942 0.047 3.691 1.00 0.00 H new ATOM 0 HB VAL A 6 5.930 1.474 4.353 1.00 0.00 H new ATOM 0 HG11 VAL A 6 6.404 2.352 2.083 1.00 0.00 H new ATOM 0 HG12 VAL A 6 5.655 0.740 2.002 1.00 0.00 H new ATOM 0 HG13 VAL A 6 4.682 2.191 1.662 1.00 0.00 H new ATOM 0 HG21 VAL A 6 5.810 3.916 3.936 1.00 0.00 H new ATOM 0 HG22 VAL A 6 4.087 3.760 3.517 1.00 0.00 H new ATOM 0 HG23 VAL A 6 4.634 3.421 5.177 1.00 0.00 H new ATOM 95 N ASP A 7 4.285 0.377 6.281 1.00 0.00 N ATOM 96 CA ASP A 7 4.008 0.332 7.745 1.00 0.00 C ATOM 97 C ASP A 7 4.863 1.369 8.479 1.00 0.00 C ATOM 98 O ASP A 7 5.720 2.006 7.898 1.00 0.00 O ATOM 99 CB ASP A 7 4.379 -1.086 8.183 1.00 0.00 C ATOM 100 CG ASP A 7 5.792 -1.419 7.704 1.00 0.00 C ATOM 101 OD1 ASP A 7 6.581 -0.500 7.566 1.00 0.00 O ATOM 102 OD2 ASP A 7 6.060 -2.589 7.485 1.00 0.00 O ATOM 0 H ASP A 7 5.094 -0.163 5.973 1.00 0.00 H new ATOM 0 HA ASP A 7 2.968 0.564 7.973 1.00 0.00 H new ATOM 0 HB2 ASP A 7 4.324 -1.168 9.268 1.00 0.00 H new ATOM 0 HB3 ASP A 7 3.667 -1.802 7.772 1.00 0.00 H new ATOM 107 N SER A 8 4.632 1.548 9.751 1.00 0.00 N ATOM 108 CA SER A 8 5.424 2.550 10.521 1.00 0.00 C ATOM 109 C SER A 8 6.911 2.441 10.173 1.00 0.00 C ATOM 110 O SER A 8 7.658 3.390 10.304 1.00 0.00 O ATOM 111 CB SER A 8 5.188 2.197 11.990 1.00 0.00 C ATOM 112 OG SER A 8 5.396 0.804 12.179 1.00 0.00 O ATOM 0 H SER A 8 3.929 1.044 10.291 1.00 0.00 H new ATOM 0 HA SER A 8 5.124 3.573 10.293 1.00 0.00 H new ATOM 0 HB2 SER A 8 5.865 2.767 12.626 1.00 0.00 H new ATOM 0 HB3 SER A 8 4.173 2.468 12.282 1.00 0.00 H new ATOM 0 HG SER A 8 5.247 0.576 13.120 1.00 0.00 H new ATOM 118 N LYS A 9 7.350 1.293 9.730 1.00 0.00 N ATOM 119 CA LYS A 9 8.791 1.137 9.379 1.00 0.00 C ATOM 120 C LYS A 9 9.056 1.666 7.965 1.00 0.00 C ATOM 121 O LYS A 9 10.062 2.297 7.709 1.00 0.00 O ATOM 122 CB LYS A 9 9.060 -0.366 9.449 1.00 0.00 C ATOM 123 CG LYS A 9 10.499 -0.648 9.011 1.00 0.00 C ATOM 124 CD LYS A 9 11.366 -0.909 10.244 1.00 0.00 C ATOM 125 CE LYS A 9 11.731 0.426 10.903 1.00 0.00 C ATOM 126 NZ LYS A 9 13.209 0.560 10.751 1.00 0.00 N ATOM 0 H LYS A 9 6.776 0.460 9.597 1.00 0.00 H new ATOM 0 HA LYS A 9 9.439 1.697 10.053 1.00 0.00 H new ATOM 0 HB2 LYS A 9 8.900 -0.728 10.465 1.00 0.00 H new ATOM 0 HB3 LYS A 9 8.361 -0.902 8.806 1.00 0.00 H new ATOM 0 HG2 LYS A 9 10.525 -1.511 8.346 1.00 0.00 H new ATOM 0 HG3 LYS A 9 10.892 0.200 8.450 1.00 0.00 H new ATOM 0 HD2 LYS A 9 10.830 -1.542 10.952 1.00 0.00 H new ATOM 0 HD3 LYS A 9 12.271 -1.446 9.959 1.00 0.00 H new ATOM 0 HE2 LYS A 9 11.211 1.255 10.423 1.00 0.00 H new ATOM 0 HE3 LYS A 9 11.443 0.435 11.954 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 13.523 1.453 11.181 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 13.680 -0.237 11.225 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 13.456 0.557 9.741 1.00 0.00 H new ATOM 140 N GLY A 10 8.164 1.415 7.043 1.00 0.00 N ATOM 141 CA GLY A 10 8.377 1.906 5.651 1.00 0.00 C ATOM 142 C GLY A 10 8.341 0.726 4.678 1.00 0.00 C ATOM 143 O GLY A 10 8.570 0.880 3.494 1.00 0.00 O ATOM 0 H GLY A 10 7.301 0.893 7.193 1.00 0.00 H new ATOM 0 HA2 GLY A 10 7.606 2.630 5.388 1.00 0.00 H new ATOM 0 HA3 GLY A 10 9.335 2.420 5.579 1.00 0.00 H new ATOM 147 N CYS A 11 8.055 -0.451 5.165 1.00 0.00 N ATOM 148 CA CYS A 11 8.004 -1.639 4.265 1.00 0.00 C ATOM 149 C CYS A 11 6.640 -1.726 3.577 1.00 0.00 C ATOM 150 O CYS A 11 5.612 -1.522 4.190 1.00 0.00 O ATOM 151 CB CYS A 11 8.211 -2.844 5.182 1.00 0.00 C ATOM 152 SG CYS A 11 9.952 -2.947 5.664 1.00 0.00 S ATOM 0 H CYS A 11 7.854 -0.641 6.147 1.00 0.00 H new ATOM 0 HA CYS A 11 8.757 -1.588 3.479 1.00 0.00 H new ATOM 0 HB2 CYS A 11 7.583 -2.752 6.068 1.00 0.00 H new ATOM 0 HB3 CYS A 11 7.910 -3.759 4.671 1.00 0.00 H new ATOM 157 N LYS A 12 6.623 -2.035 2.310 1.00 0.00 N ATOM 158 CA LYS A 12 5.322 -2.143 1.590 1.00 0.00 C ATOM 159 C LYS A 12 4.420 -3.157 2.296 1.00 0.00 C ATOM 160 O LYS A 12 4.883 -4.141 2.837 1.00 0.00 O ATOM 161 CB LYS A 12 5.685 -2.631 0.187 1.00 0.00 C ATOM 162 CG LYS A 12 6.230 -1.461 -0.635 1.00 0.00 C ATOM 163 CD LYS A 12 6.629 -1.956 -2.027 1.00 0.00 C ATOM 164 CE LYS A 12 6.014 -1.042 -3.090 1.00 0.00 C ATOM 165 NZ LYS A 12 6.777 -1.334 -4.334 1.00 0.00 N ATOM 0 H LYS A 12 7.451 -2.217 1.743 1.00 0.00 H new ATOM 0 HA LYS A 12 4.781 -1.197 1.562 1.00 0.00 H new ATOM 0 HB2 LYS A 12 6.430 -3.425 0.248 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.807 -3.054 -0.301 1.00 0.00 H new ATOM 0 HG2 LYS A 12 5.475 -0.679 -0.718 1.00 0.00 H new ATOM 0 HG3 LYS A 12 7.092 -1.021 -0.133 1.00 0.00 H new ATOM 0 HD2 LYS A 12 7.715 -1.965 -2.124 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.288 -2.981 -2.172 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.952 -1.247 -3.221 1.00 0.00 H new ATOM 0 HE3 LYS A 12 6.104 0.007 -2.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 6.780 -0.493 -4.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 7.756 -1.587 -4.090 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 6.330 -2.126 -4.838 1.00 0.00 H new ATOM 179 N LEU A 13 3.136 -2.928 2.299 1.00 0.00 N ATOM 180 CA LEU A 13 2.213 -3.884 2.976 1.00 0.00 C ATOM 181 C LEU A 13 1.943 -5.090 2.073 1.00 0.00 C ATOM 182 O LEU A 13 1.338 -4.971 1.027 1.00 0.00 O ATOM 183 CB LEU A 13 0.924 -3.095 3.214 1.00 0.00 C ATOM 184 CG LEU A 13 -0.032 -3.925 4.072 1.00 0.00 C ATOM 185 CD1 LEU A 13 0.559 -4.104 5.471 1.00 0.00 C ATOM 186 CD2 LEU A 13 -1.377 -3.204 4.178 1.00 0.00 C ATOM 0 H LEU A 13 2.686 -2.123 1.863 1.00 0.00 H new ATOM 0 HA LEU A 13 2.632 -4.270 3.906 1.00 0.00 H new ATOM 0 HB2 LEU A 13 1.149 -2.151 3.711 1.00 0.00 H new ATOM 0 HB3 LEU A 13 0.454 -2.849 2.261 1.00 0.00 H new ATOM 0 HG LEU A 13 -0.176 -4.902 3.611 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.123 -4.696 6.081 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.518 -4.617 5.398 1.00 0.00 H new ATOM 0 HD13 LEU A 13 0.704 -3.127 5.932 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.059 -3.795 4.789 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.231 -2.227 4.638 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.801 -3.076 3.182 1.00 0.00 H new ATOM 198 N SER A 14 2.382 -6.253 2.473 1.00 0.00 N ATOM 199 CA SER A 14 2.142 -7.464 1.637 1.00 0.00 C ATOM 200 C SER A 14 0.642 -7.756 1.568 1.00 0.00 C ATOM 201 O SER A 14 0.012 -8.046 2.566 1.00 0.00 O ATOM 202 CB SER A 14 2.876 -8.595 2.357 1.00 0.00 C ATOM 203 OG SER A 14 4.278 -8.406 2.222 1.00 0.00 O ATOM 0 H SER A 14 2.895 -6.417 3.339 1.00 0.00 H new ATOM 0 HA SER A 14 2.494 -7.341 0.613 1.00 0.00 H new ATOM 0 HB2 SER A 14 2.599 -8.610 3.411 1.00 0.00 H new ATOM 0 HB3 SER A 14 2.585 -9.558 1.937 1.00 0.00 H new ATOM 0 HG SER A 14 4.752 -9.129 2.684 1.00 0.00 H new ATOM 209 N CYS A 15 0.060 -7.679 0.403 1.00 0.00 N ATOM 210 CA CYS A 15 -1.402 -7.950 0.291 1.00 0.00 C ATOM 211 C CYS A 15 -1.651 -9.432 0.007 1.00 0.00 C ATOM 212 O CYS A 15 -0.987 -10.039 -0.809 1.00 0.00 O ATOM 213 CB CYS A 15 -1.886 -7.086 -0.874 1.00 0.00 C ATOM 214 SG CYS A 15 -1.096 -7.632 -2.409 1.00 0.00 S ATOM 0 H CYS A 15 0.529 -7.442 -0.471 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.932 -7.715 1.214 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.970 -7.157 -0.966 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.650 -6.039 -0.685 1.00 0.00 H new ATOM 219 N VAL A 16 -2.606 -10.015 0.678 1.00 0.00 N ATOM 220 CA VAL A 16 -2.908 -11.457 0.454 1.00 0.00 C ATOM 221 C VAL A 16 -4.270 -11.603 -0.229 1.00 0.00 C ATOM 222 O VAL A 16 -4.562 -12.607 -0.847 1.00 0.00 O ATOM 223 CB VAL A 16 -2.936 -12.076 1.851 1.00 0.00 C ATOM 224 CG1 VAL A 16 -4.119 -11.510 2.639 1.00 0.00 C ATOM 225 CG2 VAL A 16 -3.083 -13.595 1.732 1.00 0.00 C ATOM 0 H VAL A 16 -3.192 -9.553 1.374 1.00 0.00 H new ATOM 0 HA VAL A 16 -2.174 -11.943 -0.189 1.00 0.00 H new ATOM 0 HB VAL A 16 -2.008 -11.839 2.371 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -4.138 -11.952 3.635 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -4.015 -10.428 2.724 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -5.048 -11.746 2.120 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -3.103 -14.038 2.728 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -4.011 -13.831 1.211 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -2.240 -13.999 1.172 1.00 0.00 H new ATOM 235 N ALA A 17 -5.102 -10.604 -0.121 1.00 0.00 N ATOM 236 CA ALA A 17 -6.446 -10.676 -0.764 1.00 0.00 C ATOM 237 C ALA A 17 -6.984 -9.264 -1.014 1.00 0.00 C ATOM 238 O ALA A 17 -6.777 -8.363 -0.227 1.00 0.00 O ATOM 239 CB ALA A 17 -7.327 -11.415 0.244 1.00 0.00 C ATOM 0 H ALA A 17 -4.910 -9.740 0.385 1.00 0.00 H new ATOM 0 HA ALA A 17 -6.419 -11.183 -1.729 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -8.337 -11.509 -0.156 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -6.915 -12.407 0.428 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -7.358 -10.856 1.179 1.00 0.00 H new ATOM 245 N ASN A 18 -7.674 -9.065 -2.103 1.00 0.00 N ATOM 246 CA ASN A 18 -8.224 -7.710 -2.399 1.00 0.00 C ATOM 247 C ASN A 18 -8.932 -7.148 -1.162 1.00 0.00 C ATOM 248 O ASN A 18 -8.721 -6.018 -0.774 1.00 0.00 O ATOM 249 CB ASN A 18 -9.222 -7.929 -3.537 1.00 0.00 C ATOM 250 CG ASN A 18 -8.466 -8.254 -4.826 1.00 0.00 C ATOM 251 OD1 ASN A 18 -7.593 -7.515 -5.236 1.00 0.00 O ATOM 252 ND2 ASN A 18 -8.768 -9.337 -5.488 1.00 0.00 N ATOM 0 H ASN A 18 -7.881 -9.780 -2.800 1.00 0.00 H new ATOM 0 HA ASN A 18 -7.446 -6.997 -2.672 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -9.902 -8.744 -3.287 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -9.832 -7.036 -3.676 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -8.271 -9.563 -6.350 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -9.501 -9.957 -5.144 1.00 0.00 H new ATOM 259 N ASN A 19 -9.770 -7.931 -0.542 1.00 0.00 N ATOM 260 CA ASN A 19 -10.490 -7.445 0.670 1.00 0.00 C ATOM 261 C ASN A 19 -9.493 -6.917 1.704 1.00 0.00 C ATOM 262 O ASN A 19 -9.692 -5.875 2.298 1.00 0.00 O ATOM 263 CB ASN A 19 -11.227 -8.671 1.210 1.00 0.00 C ATOM 264 CG ASN A 19 -10.290 -9.882 1.198 1.00 0.00 C ATOM 265 OD1 ASN A 19 -9.773 -10.254 0.164 1.00 0.00 O ATOM 266 ND2 ASN A 19 -10.051 -10.518 2.313 1.00 0.00 N ATOM 0 H ASN A 19 -9.988 -8.887 -0.822 1.00 0.00 H new ATOM 0 HA ASN A 19 -11.173 -6.626 0.444 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -11.577 -8.480 2.224 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -12.108 -8.875 0.602 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -9.430 -11.327 2.316 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -10.485 -10.206 3.181 1.00 0.00 H new ATOM 273 N TYR A 20 -8.422 -7.627 1.926 1.00 0.00 N ATOM 274 CA TYR A 20 -7.415 -7.165 2.923 1.00 0.00 C ATOM 275 C TYR A 20 -6.994 -5.724 2.619 1.00 0.00 C ATOM 276 O TYR A 20 -6.766 -4.933 3.513 1.00 0.00 O ATOM 277 CB TYR A 20 -6.229 -8.117 2.760 1.00 0.00 C ATOM 278 CG TYR A 20 -5.030 -7.560 3.491 1.00 0.00 C ATOM 279 CD1 TYR A 20 -5.036 -7.486 4.889 1.00 0.00 C ATOM 280 CD2 TYR A 20 -3.913 -7.118 2.771 1.00 0.00 C ATOM 281 CE1 TYR A 20 -3.925 -6.970 5.567 1.00 0.00 C ATOM 282 CE2 TYR A 20 -2.802 -6.602 3.450 1.00 0.00 C ATOM 283 CZ TYR A 20 -2.808 -6.528 4.847 1.00 0.00 C ATOM 284 OH TYR A 20 -1.712 -6.020 5.516 1.00 0.00 O ATOM 0 H TYR A 20 -8.200 -8.507 1.461 1.00 0.00 H new ATOM 0 HA TYR A 20 -7.806 -7.174 3.940 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -6.483 -9.101 3.153 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -5.996 -8.246 1.703 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -5.897 -7.827 5.444 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -3.908 -7.175 1.693 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -3.929 -6.913 6.645 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -1.940 -6.261 2.895 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.895 -6.436 5.169 1.00 0.00 H new ATOM 294 N CYS A 21 -6.891 -5.377 1.365 1.00 0.00 N ATOM 295 CA CYS A 21 -6.487 -3.987 1.006 1.00 0.00 C ATOM 296 C CYS A 21 -7.705 -3.060 1.022 1.00 0.00 C ATOM 297 O CYS A 21 -7.669 -1.987 1.589 1.00 0.00 O ATOM 298 CB CYS A 21 -5.906 -4.095 -0.403 1.00 0.00 C ATOM 299 SG CYS A 21 -4.171 -4.600 -0.298 1.00 0.00 S ATOM 0 H CYS A 21 -7.069 -5.995 0.574 1.00 0.00 H new ATOM 0 HA CYS A 21 -5.767 -3.570 1.710 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -6.473 -4.819 -0.988 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.987 -3.137 -0.917 1.00 0.00 H new ATOM 304 N ASP A 22 -8.786 -3.463 0.409 1.00 0.00 N ATOM 305 CA ASP A 22 -9.999 -2.595 0.404 1.00 0.00 C ATOM 306 C ASP A 22 -10.230 -2.027 1.805 1.00 0.00 C ATOM 307 O ASP A 22 -10.651 -0.899 1.968 1.00 0.00 O ATOM 308 CB ASP A 22 -11.155 -3.511 0.002 1.00 0.00 C ATOM 309 CG ASP A 22 -12.372 -2.662 -0.375 1.00 0.00 C ATOM 310 OD1 ASP A 22 -12.210 -1.461 -0.521 1.00 0.00 O ATOM 311 OD2 ASP A 22 -13.445 -3.227 -0.510 1.00 0.00 O ATOM 0 H ASP A 22 -8.882 -4.350 -0.086 1.00 0.00 H new ATOM 0 HA ASP A 22 -9.901 -1.752 -0.280 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -10.861 -4.138 -0.840 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -11.406 -4.180 0.825 1.00 0.00 H new ATOM 316 N ASN A 23 -9.949 -2.800 2.819 1.00 0.00 N ATOM 317 CA ASN A 23 -10.141 -2.303 4.210 1.00 0.00 C ATOM 318 C ASN A 23 -8.924 -1.480 4.634 1.00 0.00 C ATOM 319 O ASN A 23 -9.029 -0.303 4.915 1.00 0.00 O ATOM 320 CB ASN A 23 -10.271 -3.558 5.072 1.00 0.00 C ATOM 321 CG ASN A 23 -10.860 -3.180 6.432 1.00 0.00 C ATOM 322 OD1 ASN A 23 -12.056 -3.262 6.635 1.00 0.00 O ATOM 323 ND2 ASN A 23 -10.065 -2.765 7.379 1.00 0.00 N ATOM 0 H ASN A 23 -9.595 -3.754 2.744 1.00 0.00 H new ATOM 0 HA ASN A 23 -11.016 -1.660 4.306 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -10.911 -4.288 4.577 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -9.295 -4.026 5.203 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -10.447 -2.509 8.290 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -9.062 -2.696 7.209 1.00 0.00 H new ATOM 330 N GLN A 24 -7.766 -2.085 4.669 1.00 0.00 N ATOM 331 CA GLN A 24 -6.546 -1.324 5.060 1.00 0.00 C ATOM 332 C GLN A 24 -6.548 0.024 4.341 1.00 0.00 C ATOM 333 O GLN A 24 -6.413 1.069 4.947 1.00 0.00 O ATOM 334 CB GLN A 24 -5.372 -2.184 4.589 1.00 0.00 C ATOM 335 CG GLN A 24 -4.068 -1.395 4.734 1.00 0.00 C ATOM 336 CD GLN A 24 -3.552 -1.522 6.168 1.00 0.00 C ATOM 337 OE1 GLN A 24 -3.605 -2.585 6.753 1.00 0.00 O ATOM 338 NE2 GLN A 24 -3.051 -0.474 6.762 1.00 0.00 N ATOM 0 H GLN A 24 -7.614 -3.068 4.445 1.00 0.00 H new ATOM 0 HA GLN A 24 -6.492 -1.128 6.131 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -5.321 -3.101 5.176 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -5.517 -2.478 3.550 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -3.323 -1.772 4.033 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -4.236 -0.346 4.488 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -3.007 0.418 6.270 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -2.704 -0.547 7.718 1.00 0.00 H new ATOM 347 N CYS A 25 -6.723 0.002 3.049 1.00 0.00 N ATOM 348 CA CYS A 25 -6.759 1.274 2.281 1.00 0.00 C ATOM 349 C CYS A 25 -7.876 2.161 2.831 1.00 0.00 C ATOM 350 O CYS A 25 -7.672 3.318 3.141 1.00 0.00 O ATOM 351 CB CYS A 25 -7.057 0.849 0.844 1.00 0.00 C ATOM 352 SG CYS A 25 -5.631 -0.040 0.176 1.00 0.00 S ATOM 0 H CYS A 25 -6.843 -0.844 2.492 1.00 0.00 H new ATOM 0 HA CYS A 25 -5.832 1.843 2.347 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -7.942 0.213 0.817 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -7.274 1.724 0.231 1.00 0.00 H new ATOM 357 N LYS A 26 -9.056 1.618 2.967 1.00 0.00 N ATOM 358 CA LYS A 26 -10.187 2.419 3.513 1.00 0.00 C ATOM 359 C LYS A 26 -9.746 3.116 4.802 1.00 0.00 C ATOM 360 O LYS A 26 -9.971 4.296 4.990 1.00 0.00 O ATOM 361 CB LYS A 26 -11.288 1.397 3.801 1.00 0.00 C ATOM 362 CG LYS A 26 -12.405 2.058 4.613 1.00 0.00 C ATOM 363 CD LYS A 26 -13.510 1.034 4.885 1.00 0.00 C ATOM 364 CE LYS A 26 -14.425 1.552 5.998 1.00 0.00 C ATOM 365 NZ LYS A 26 -15.794 1.547 5.408 1.00 0.00 N ATOM 0 H LYS A 26 -9.285 0.654 2.723 1.00 0.00 H new ATOM 0 HA LYS A 26 -10.526 3.195 2.826 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -11.688 1.005 2.866 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -10.877 0.551 4.351 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -12.009 2.440 5.554 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -12.810 2.911 4.068 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -14.088 0.857 3.978 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -13.072 0.079 5.175 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -14.373 0.914 6.880 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -14.135 2.554 6.313 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -16.477 1.890 6.113 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -15.815 2.169 4.574 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -16.046 0.579 5.124 1.00 0.00 H new ATOM 379 N MET A 27 -9.108 2.397 5.687 1.00 0.00 N ATOM 380 CA MET A 27 -8.641 3.024 6.956 1.00 0.00 C ATOM 381 C MET A 27 -7.722 4.203 6.633 1.00 0.00 C ATOM 382 O MET A 27 -7.679 5.186 7.346 1.00 0.00 O ATOM 383 CB MET A 27 -7.865 1.926 7.687 1.00 0.00 C ATOM 384 CG MET A 27 -8.825 1.098 8.543 1.00 0.00 C ATOM 385 SD MET A 27 -8.199 -0.594 8.688 1.00 0.00 S ATOM 386 CE MET A 27 -6.670 -0.194 9.569 1.00 0.00 C ATOM 0 H MET A 27 -8.891 1.406 5.586 1.00 0.00 H new ATOM 0 HA MET A 27 -9.464 3.404 7.562 1.00 0.00 H new ATOM 0 HB2 MET A 27 -7.359 1.284 6.966 1.00 0.00 H new ATOM 0 HB3 MET A 27 -7.093 2.370 8.315 1.00 0.00 H new ATOM 0 HG2 MET A 27 -8.926 1.546 9.532 1.00 0.00 H new ATOM 0 HG3 MET A 27 -9.818 1.092 8.093 1.00 0.00 H new ATOM 0 HE1 MET A 27 -6.258 -1.100 10.013 1.00 0.00 H new ATOM 0 HE2 MET A 27 -5.948 0.229 8.871 1.00 0.00 H new ATOM 0 HE3 MET A 27 -6.882 0.531 10.355 1.00 0.00 H new ATOM 396 N LYS A 28 -6.988 4.110 5.558 1.00 0.00 N ATOM 397 CA LYS A 28 -6.071 5.223 5.180 1.00 0.00 C ATOM 398 C LYS A 28 -6.805 6.242 4.303 1.00 0.00 C ATOM 399 O LYS A 28 -6.205 6.932 3.504 1.00 0.00 O ATOM 400 CB LYS A 28 -4.940 4.557 4.394 1.00 0.00 C ATOM 401 CG LYS A 28 -4.302 3.458 5.245 1.00 0.00 C ATOM 402 CD LYS A 28 -3.197 4.062 6.113 1.00 0.00 C ATOM 403 CE LYS A 28 -1.834 3.577 5.613 1.00 0.00 C ATOM 404 NZ LYS A 28 -1.413 4.589 4.605 1.00 0.00 N ATOM 0 H LYS A 28 -6.984 3.311 4.924 1.00 0.00 H new ATOM 0 HA LYS A 28 -5.700 5.763 6.051 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -5.328 4.134 3.467 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -4.190 5.298 4.117 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -5.057 2.986 5.874 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -3.890 2.679 4.603 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -3.244 5.150 6.075 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -3.339 3.773 7.154 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -1.115 3.510 6.429 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -1.906 2.584 5.169 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -0.485 4.326 4.215 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -2.113 4.626 3.837 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -1.346 5.523 5.058 1.00 0.00 H new ATOM 418 N LYS A 29 -8.098 6.346 4.448 1.00 0.00 N ATOM 419 CA LYS A 29 -8.867 7.325 3.627 1.00 0.00 C ATOM 420 C LYS A 29 -8.712 7.023 2.132 1.00 0.00 C ATOM 421 O LYS A 29 -8.517 7.912 1.328 1.00 0.00 O ATOM 422 CB LYS A 29 -8.259 8.685 3.965 1.00 0.00 C ATOM 423 CG LYS A 29 -9.284 9.784 3.682 1.00 0.00 C ATOM 424 CD LYS A 29 -9.086 10.935 4.671 1.00 0.00 C ATOM 425 CE LYS A 29 -7.871 11.765 4.249 1.00 0.00 C ATOM 426 NZ LYS A 29 -8.431 12.939 3.518 1.00 0.00 N ATOM 0 H LYS A 29 -8.656 5.795 5.100 1.00 0.00 H new ATOM 0 HA LYS A 29 -9.935 7.286 3.841 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -7.961 8.712 5.013 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -7.359 8.851 3.373 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -9.172 10.146 2.660 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -10.294 9.385 3.770 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -9.977 11.562 4.699 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -8.941 10.543 5.678 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -7.291 12.082 5.116 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -7.202 11.187 3.611 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -7.654 13.552 3.199 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -8.972 12.609 2.694 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -9.058 13.475 4.151 1.00 0.00 H new ATOM 440 N ALA A 30 -8.809 5.778 1.754 1.00 0.00 N ATOM 441 CA ALA A 30 -8.679 5.425 0.310 1.00 0.00 C ATOM 442 C ALA A 30 -10.023 4.912 -0.217 1.00 0.00 C ATOM 443 O ALA A 30 -10.984 4.801 0.519 1.00 0.00 O ATOM 444 CB ALA A 30 -7.620 4.322 0.257 1.00 0.00 C ATOM 0 H ALA A 30 -8.972 4.990 2.381 1.00 0.00 H new ATOM 0 HA ALA A 30 -8.395 6.279 -0.304 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -7.470 4.011 -0.777 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -6.681 4.699 0.662 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -7.953 3.469 0.848 1.00 0.00 H new ATOM 450 N SER A 31 -10.105 4.603 -1.482 1.00 0.00 N ATOM 451 CA SER A 31 -11.396 4.104 -2.039 1.00 0.00 C ATOM 452 C SER A 31 -11.182 2.797 -2.809 1.00 0.00 C ATOM 453 O SER A 31 -11.987 1.890 -2.741 1.00 0.00 O ATOM 454 CB SER A 31 -11.871 5.211 -2.979 1.00 0.00 C ATOM 455 OG SER A 31 -13.292 5.204 -3.031 1.00 0.00 O ATOM 0 H SER A 31 -9.339 4.674 -2.152 1.00 0.00 H new ATOM 0 HA SER A 31 -12.125 3.888 -1.258 1.00 0.00 H new ATOM 0 HB2 SER A 31 -11.513 6.179 -2.630 1.00 0.00 H new ATOM 0 HB3 SER A 31 -11.458 5.059 -3.976 1.00 0.00 H new ATOM 0 HG SER A 31 -13.601 5.914 -3.632 1.00 0.00 H new ATOM 461 N GLY A 32 -10.108 2.693 -3.541 1.00 0.00 N ATOM 462 CA GLY A 32 -9.853 1.442 -4.312 1.00 0.00 C ATOM 463 C GLY A 32 -8.728 0.652 -3.643 1.00 0.00 C ATOM 464 O GLY A 32 -7.590 0.696 -4.066 1.00 0.00 O ATOM 0 H GLY A 32 -9.397 3.418 -3.639 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -10.759 0.838 -4.356 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -9.581 1.684 -5.339 1.00 0.00 H new ATOM 468 N GLY A 33 -9.035 -0.070 -2.601 1.00 0.00 N ATOM 469 CA GLY A 33 -7.980 -0.860 -1.907 1.00 0.00 C ATOM 470 C GLY A 33 -7.993 -2.300 -2.419 1.00 0.00 C ATOM 471 O GLY A 33 -8.953 -3.023 -2.242 1.00 0.00 O ATOM 0 H GLY A 33 -9.970 -0.147 -2.200 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -7.002 -0.411 -2.081 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -8.150 -0.845 -0.830 1.00 0.00 H new ATOM 475 N HIS A 34 -6.934 -2.724 -3.050 1.00 0.00 N ATOM 476 CA HIS A 34 -6.883 -4.121 -3.571 1.00 0.00 C ATOM 477 C HIS A 34 -5.443 -4.643 -3.539 1.00 0.00 C ATOM 478 O HIS A 34 -4.512 -3.907 -3.283 1.00 0.00 O ATOM 479 CB HIS A 34 -7.395 -4.031 -5.009 1.00 0.00 C ATOM 480 CG HIS A 34 -6.404 -3.278 -5.853 1.00 0.00 C ATOM 481 ND1 HIS A 34 -5.174 -3.625 -6.352 1.00 0.00 N flip ATOM 482 CD2 HIS A 34 -6.637 -1.982 -6.290 1.00 0.00 C flip ATOM 483 CE1 HIS A 34 -4.649 -2.566 -7.087 1.00 0.00 C flip ATOM 484 NE2 HIS A 34 -5.571 -1.602 -7.017 1.00 0.00 N flip ATOM 0 H HIS A 34 -6.100 -2.164 -3.228 1.00 0.00 H new ATOM 0 HA HIS A 34 -7.482 -4.808 -2.973 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -7.547 -5.031 -5.415 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -8.362 -3.528 -5.030 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -7.514 -1.387 -6.084 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -3.701 -2.531 -7.603 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -5.478 -0.688 -7.461 1.00 0.00 H new ATOM 492 N CYS A 35 -5.254 -5.911 -3.787 1.00 0.00 N ATOM 493 CA CYS A 35 -3.873 -6.478 -3.759 1.00 0.00 C ATOM 494 C CYS A 35 -3.302 -6.567 -5.178 1.00 0.00 C ATOM 495 O CYS A 35 -3.989 -6.922 -6.115 1.00 0.00 O ATOM 496 CB CYS A 35 -4.034 -7.873 -3.154 1.00 0.00 C ATOM 497 SG CYS A 35 -2.482 -8.794 -3.315 1.00 0.00 S ATOM 0 H CYS A 35 -5.993 -6.578 -4.007 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.184 -5.859 -3.184 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -4.313 -7.794 -2.103 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.839 -8.408 -3.658 1.00 0.00 H new ATOM 502 N TYR A 36 -2.047 -6.245 -5.339 1.00 0.00 N ATOM 503 CA TYR A 36 -1.424 -6.308 -6.694 1.00 0.00 C ATOM 504 C TYR A 36 0.098 -6.442 -6.568 1.00 0.00 C ATOM 505 O TYR A 36 0.751 -5.635 -5.936 1.00 0.00 O ATOM 506 CB TYR A 36 -1.793 -4.981 -7.357 1.00 0.00 C ATOM 507 CG TYR A 36 -2.215 -5.229 -8.786 1.00 0.00 C ATOM 508 CD1 TYR A 36 -1.267 -5.628 -9.735 1.00 0.00 C ATOM 509 CD2 TYR A 36 -3.553 -5.057 -9.162 1.00 0.00 C ATOM 510 CE1 TYR A 36 -1.657 -5.855 -11.060 1.00 0.00 C ATOM 511 CE2 TYR A 36 -3.942 -5.284 -10.487 1.00 0.00 C ATOM 512 CZ TYR A 36 -2.994 -5.682 -11.436 1.00 0.00 C ATOM 513 OH TYR A 36 -3.378 -5.905 -12.743 1.00 0.00 O ATOM 0 H TYR A 36 -1.425 -5.941 -4.590 1.00 0.00 H new ATOM 0 HA TYR A 36 -1.771 -7.164 -7.273 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -2.602 -4.500 -6.807 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -0.942 -4.301 -7.331 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -0.235 -5.761 -9.445 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -4.285 -4.749 -8.430 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -0.926 -6.164 -11.793 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -4.974 -5.152 -10.777 1.00 0.00 H new ATOM 0 HH TYR A 36 -4.340 -5.741 -12.834 1.00 0.00 H new ATOM 523 N ALA A 37 0.668 -7.456 -7.163 1.00 0.00 N ATOM 524 CA ALA A 37 2.147 -7.641 -7.073 1.00 0.00 C ATOM 525 C ALA A 37 2.545 -7.984 -5.636 1.00 0.00 C ATOM 526 O ALA A 37 3.574 -7.561 -5.150 1.00 0.00 O ATOM 527 CB ALA A 37 2.743 -6.296 -7.490 1.00 0.00 C ATOM 0 H ALA A 37 0.175 -8.164 -7.707 1.00 0.00 H new ATOM 0 HA ALA A 37 2.502 -8.454 -7.706 1.00 0.00 H new ATOM 0 HB1 ALA A 37 3.831 -6.352 -7.449 1.00 0.00 H new ATOM 0 HB2 ALA A 37 2.430 -6.059 -8.507 1.00 0.00 H new ATOM 0 HB3 ALA A 37 2.394 -5.517 -6.812 1.00 0.00 H new ATOM 533 N MET A 38 1.728 -8.741 -4.951 1.00 0.00 N ATOM 534 CA MET A 38 2.046 -9.111 -3.540 1.00 0.00 C ATOM 535 C MET A 38 2.147 -7.853 -2.670 1.00 0.00 C ATOM 536 O MET A 38 2.566 -7.905 -1.530 1.00 0.00 O ATOM 537 CB MET A 38 3.394 -9.834 -3.610 1.00 0.00 C ATOM 538 CG MET A 38 3.294 -11.002 -4.593 1.00 0.00 C ATOM 539 SD MET A 38 4.298 -12.384 -3.996 1.00 0.00 S ATOM 540 CE MET A 38 3.801 -13.584 -5.254 1.00 0.00 C ATOM 0 H MET A 38 0.851 -9.120 -5.309 1.00 0.00 H new ATOM 0 HA MET A 38 1.274 -9.739 -3.095 1.00 0.00 H new ATOM 0 HB2 MET A 38 4.174 -9.142 -3.928 1.00 0.00 H new ATOM 0 HB3 MET A 38 3.675 -10.199 -2.622 1.00 0.00 H new ATOM 0 HG2 MET A 38 2.255 -11.313 -4.699 1.00 0.00 H new ATOM 0 HG3 MET A 38 3.636 -10.690 -5.580 1.00 0.00 H new ATOM 0 HE1 MET A 38 4.311 -14.531 -5.076 1.00 0.00 H new ATOM 0 HE2 MET A 38 2.723 -13.738 -5.204 1.00 0.00 H new ATOM 0 HE3 MET A 38 4.069 -13.208 -6.241 1.00 0.00 H new ATOM 550 N SER A 39 1.754 -6.723 -3.195 1.00 0.00 N ATOM 551 CA SER A 39 1.818 -5.465 -2.399 1.00 0.00 C ATOM 552 C SER A 39 0.435 -4.810 -2.360 1.00 0.00 C ATOM 553 O SER A 39 -0.301 -4.839 -3.326 1.00 0.00 O ATOM 554 CB SER A 39 2.815 -4.576 -3.142 1.00 0.00 C ATOM 555 OG SER A 39 3.963 -5.341 -3.486 1.00 0.00 O ATOM 0 H SER A 39 1.391 -6.618 -4.142 1.00 0.00 H new ATOM 0 HA SER A 39 2.123 -5.636 -1.367 1.00 0.00 H new ATOM 0 HB2 SER A 39 2.354 -4.166 -4.041 1.00 0.00 H new ATOM 0 HB3 SER A 39 3.102 -3.730 -2.517 1.00 0.00 H new ATOM 0 HG SER A 39 3.729 -5.984 -4.187 1.00 0.00 H new ATOM 561 N CYS A 40 0.072 -4.226 -1.252 1.00 0.00 N ATOM 562 CA CYS A 40 -1.269 -3.578 -1.161 1.00 0.00 C ATOM 563 C CYS A 40 -1.280 -2.254 -1.929 1.00 0.00 C ATOM 564 O CYS A 40 -0.308 -1.525 -1.947 1.00 0.00 O ATOM 565 CB CYS A 40 -1.493 -3.334 0.332 1.00 0.00 C ATOM 566 SG CYS A 40 -3.257 -3.060 0.639 1.00 0.00 S ATOM 0 H CYS A 40 0.642 -4.169 -0.408 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.052 -4.199 -1.596 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.141 -4.190 0.908 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -0.917 -2.469 0.661 1.00 0.00 H new ATOM 571 N TYR A 41 -2.377 -1.938 -2.560 1.00 0.00 N ATOM 572 CA TYR A 41 -2.463 -0.660 -3.325 1.00 0.00 C ATOM 573 C TYR A 41 -3.802 0.025 -3.045 1.00 0.00 C ATOM 574 O TYR A 41 -4.846 -0.596 -3.085 1.00 0.00 O ATOM 575 CB TYR A 41 -2.369 -1.067 -4.796 1.00 0.00 C ATOM 576 CG TYR A 41 -2.067 0.151 -5.635 1.00 0.00 C ATOM 577 CD1 TYR A 41 -0.770 0.674 -5.665 1.00 0.00 C ATOM 578 CD2 TYR A 41 -3.085 0.759 -6.381 1.00 0.00 C ATOM 579 CE1 TYR A 41 -0.487 1.804 -6.441 1.00 0.00 C ATOM 580 CE2 TYR A 41 -2.803 1.891 -7.156 1.00 0.00 C ATOM 581 CZ TYR A 41 -1.504 2.413 -7.186 1.00 0.00 C ATOM 582 OH TYR A 41 -1.226 3.528 -7.950 1.00 0.00 O ATOM 0 H TYR A 41 -3.221 -2.511 -2.579 1.00 0.00 H new ATOM 0 HA TYR A 41 -1.677 0.042 -3.048 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -1.588 -1.816 -4.928 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -3.305 -1.522 -5.119 1.00 0.00 H new ATOM 0 HD1 TYR A 41 0.014 0.205 -5.089 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -4.086 0.355 -6.359 1.00 0.00 H new ATOM 0 HE1 TYR A 41 0.515 2.206 -6.465 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -3.587 2.361 -7.730 1.00 0.00 H new ATOM 0 HH TYR A 41 -1.960 3.683 -8.581 1.00 0.00 H new ATOM 592 N CYS A 42 -3.787 1.298 -2.761 1.00 0.00 N ATOM 593 CA CYS A 42 -5.069 2.005 -2.480 1.00 0.00 C ATOM 594 C CYS A 42 -5.305 3.105 -3.515 1.00 0.00 C ATOM 595 O CYS A 42 -4.380 3.744 -3.981 1.00 0.00 O ATOM 596 CB CYS A 42 -4.907 2.609 -1.082 1.00 0.00 C ATOM 597 SG CYS A 42 -4.196 1.373 0.034 1.00 0.00 S ATOM 0 H CYS A 42 -2.948 1.877 -2.711 1.00 0.00 H new ATOM 0 HA CYS A 42 -5.924 1.331 -2.530 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -4.263 3.487 -1.126 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -5.874 2.942 -0.704 1.00 0.00 H new ATOM 602 N GLU A 43 -6.539 3.326 -3.876 1.00 0.00 N ATOM 603 CA GLU A 43 -6.851 4.381 -4.880 1.00 0.00 C ATOM 604 C GLU A 43 -7.545 5.563 -4.199 1.00 0.00 C ATOM 605 O GLU A 43 -8.750 5.581 -4.045 1.00 0.00 O ATOM 606 CB GLU A 43 -7.794 3.707 -5.877 1.00 0.00 C ATOM 607 CG GLU A 43 -7.835 4.517 -7.174 1.00 0.00 C ATOM 608 CD GLU A 43 -9.137 4.220 -7.920 1.00 0.00 C ATOM 609 OE1 GLU A 43 -9.752 3.211 -7.619 1.00 0.00 O ATOM 610 OE2 GLU A 43 -9.497 5.008 -8.778 1.00 0.00 O ATOM 0 H GLU A 43 -7.348 2.819 -3.517 1.00 0.00 H new ATOM 0 HA GLU A 43 -5.957 4.773 -5.365 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -7.457 2.691 -6.082 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -8.795 3.631 -5.452 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -7.765 5.582 -6.953 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -6.979 4.265 -7.800 1.00 0.00 H new ATOM 617 N GLY A 44 -6.795 6.549 -3.787 1.00 0.00 N ATOM 618 CA GLY A 44 -7.417 7.726 -3.115 1.00 0.00 C ATOM 619 C GLY A 44 -6.751 7.957 -1.757 1.00 0.00 C ATOM 620 O GLY A 44 -7.369 8.433 -0.826 1.00 0.00 O ATOM 0 H GLY A 44 -5.781 6.591 -3.886 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -7.308 8.613 -3.740 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -8.486 7.558 -2.983 1.00 0.00 H new ATOM 624 N LEU A 45 -5.494 7.627 -1.635 1.00 0.00 N ATOM 625 CA LEU A 45 -4.791 7.832 -0.336 1.00 0.00 C ATOM 626 C LEU A 45 -4.625 9.329 -0.056 1.00 0.00 C ATOM 627 O LEU A 45 -4.847 10.149 -0.925 1.00 0.00 O ATOM 628 CB LEU A 45 -3.429 7.162 -0.519 1.00 0.00 C ATOM 629 CG LEU A 45 -3.595 5.642 -0.458 1.00 0.00 C ATOM 630 CD1 LEU A 45 -2.261 4.969 -0.783 1.00 0.00 C ATOM 631 CD2 LEU A 45 -4.042 5.233 0.948 1.00 0.00 C ATOM 0 H LEU A 45 -4.923 7.224 -2.378 1.00 0.00 H new ATOM 0 HA LEU A 45 -5.341 7.413 0.507 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -2.994 7.453 -1.475 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -2.741 7.495 0.258 1.00 0.00 H new ATOM 0 HG LEU A 45 -4.346 5.330 -1.184 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -2.380 3.886 -0.739 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -1.941 5.259 -1.784 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -1.510 5.281 -0.058 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -4.160 4.150 0.992 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -3.291 5.546 1.674 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -4.993 5.712 1.181 1.00 0.00 H new ATOM 643 N PRO A 46 -4.241 9.637 1.155 1.00 0.00 N ATOM 644 CA PRO A 46 -4.046 11.051 1.552 1.00 0.00 C ATOM 645 C PRO A 46 -2.751 11.599 0.948 1.00 0.00 C ATOM 646 O PRO A 46 -1.721 10.956 0.974 1.00 0.00 O ATOM 647 CB PRO A 46 -3.959 10.990 3.073 1.00 0.00 C ATOM 648 CG PRO A 46 -3.499 9.600 3.384 1.00 0.00 C ATOM 649 CD PRO A 46 -3.954 8.709 2.254 1.00 0.00 C ATOM 0 HA PRO A 46 -4.843 11.709 1.206 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -3.259 11.732 3.457 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -4.926 11.197 3.531 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -2.414 9.568 3.484 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -3.917 9.261 4.332 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -3.182 7.991 1.977 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -4.838 8.135 2.531 1.00 0.00 H new ATOM 657 N GLU A 47 -2.798 12.779 0.397 1.00 0.00 N ATOM 658 CA GLU A 47 -1.576 13.367 -0.217 1.00 0.00 C ATOM 659 C GLU A 47 -0.380 13.248 0.734 1.00 0.00 C ATOM 660 O GLU A 47 0.760 13.284 0.316 1.00 0.00 O ATOM 661 CB GLU A 47 -1.928 14.833 -0.458 1.00 0.00 C ATOM 662 CG GLU A 47 -0.701 15.571 -0.995 1.00 0.00 C ATOM 663 CD GLU A 47 -1.147 16.644 -1.990 1.00 0.00 C ATOM 664 OE1 GLU A 47 -2.218 16.493 -2.554 1.00 0.00 O ATOM 665 OE2 GLU A 47 -0.409 17.599 -2.171 1.00 0.00 O ATOM 0 H GLU A 47 -3.633 13.363 0.345 1.00 0.00 H new ATOM 0 HA GLU A 47 -1.291 12.855 -1.136 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -2.751 14.908 -1.169 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -2.266 15.294 0.470 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -0.150 16.028 -0.173 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -0.024 14.868 -1.481 1.00 0.00 H new ATOM 672 N ASN A 48 -0.625 13.113 2.009 1.00 0.00 N ATOM 673 CA ASN A 48 0.509 12.999 2.972 1.00 0.00 C ATOM 674 C ASN A 48 0.652 11.554 3.467 1.00 0.00 C ATOM 675 O ASN A 48 1.255 11.297 4.490 1.00 0.00 O ATOM 676 CB ASN A 48 0.149 13.943 4.125 1.00 0.00 C ATOM 677 CG ASN A 48 -0.809 13.249 5.098 1.00 0.00 C ATOM 678 OD1 ASN A 48 -1.779 12.642 4.687 1.00 0.00 O ATOM 679 ND2 ASN A 48 -0.574 13.311 6.380 1.00 0.00 N ATOM 0 H ASN A 48 -1.556 13.077 2.425 1.00 0.00 H new ATOM 0 HA ASN A 48 1.464 13.263 2.517 1.00 0.00 H new ATOM 0 HB2 ASN A 48 1.054 14.249 4.650 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -0.313 14.849 3.732 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -1.204 12.850 7.037 1.00 0.00 H new ATOM 0 HD22 ASN A 48 0.240 13.820 6.725 1.00 0.00 H new ATOM 686 N ALA A 49 0.104 10.610 2.752 1.00 0.00 N ATOM 687 CA ALA A 49 0.214 9.188 3.190 1.00 0.00 C ATOM 688 C ALA A 49 1.641 8.678 2.985 1.00 0.00 C ATOM 689 O ALA A 49 2.382 9.185 2.167 1.00 0.00 O ATOM 690 CB ALA A 49 -0.758 8.415 2.300 1.00 0.00 C ATOM 0 H ALA A 49 -0.414 10.760 1.886 1.00 0.00 H new ATOM 0 HA ALA A 49 -0.020 9.069 4.248 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -0.732 7.358 2.565 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -1.768 8.800 2.443 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -0.469 8.535 1.256 1.00 0.00 H new ATOM 696 N LYS A 50 2.026 7.671 3.719 1.00 0.00 N ATOM 697 CA LYS A 50 3.402 7.116 3.568 1.00 0.00 C ATOM 698 C LYS A 50 3.380 5.932 2.601 1.00 0.00 C ATOM 699 O LYS A 50 3.017 4.830 2.963 1.00 0.00 O ATOM 700 CB LYS A 50 3.801 6.656 4.971 1.00 0.00 C ATOM 701 CG LYS A 50 5.325 6.553 5.060 1.00 0.00 C ATOM 702 CD LYS A 50 5.813 7.248 6.333 1.00 0.00 C ATOM 703 CE LYS A 50 6.747 6.311 7.102 1.00 0.00 C ATOM 704 NZ LYS A 50 6.015 5.986 8.358 1.00 0.00 N ATOM 0 H LYS A 50 1.446 7.207 4.418 1.00 0.00 H new ATOM 0 HA LYS A 50 4.105 7.846 3.167 1.00 0.00 H new ATOM 0 HB2 LYS A 50 3.429 7.360 5.716 1.00 0.00 H new ATOM 0 HB3 LYS A 50 3.347 5.690 5.191 1.00 0.00 H new ATOM 0 HG2 LYS A 50 5.629 5.506 5.066 1.00 0.00 H new ATOM 0 HG3 LYS A 50 5.782 7.013 4.184 1.00 0.00 H new ATOM 0 HD2 LYS A 50 6.335 8.170 6.079 1.00 0.00 H new ATOM 0 HD3 LYS A 50 4.963 7.524 6.957 1.00 0.00 H new ATOM 0 HE2 LYS A 50 6.964 5.411 6.527 1.00 0.00 H new ATOM 0 HE3 LYS A 50 7.702 6.792 7.314 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 6.592 5.346 8.940 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 5.828 6.862 8.887 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 5.113 5.523 8.125 1.00 0.00 H new ATOM 718 N VAL A 51 3.759 6.149 1.371 1.00 0.00 N ATOM 719 CA VAL A 51 3.749 5.032 0.385 1.00 0.00 C ATOM 720 C VAL A 51 5.091 4.945 -0.345 1.00 0.00 C ATOM 721 O VAL A 51 5.923 5.824 -0.246 1.00 0.00 O ATOM 722 CB VAL A 51 2.633 5.383 -0.598 1.00 0.00 C ATOM 723 CG1 VAL A 51 1.282 5.317 0.114 1.00 0.00 C ATOM 724 CG2 VAL A 51 2.854 6.800 -1.132 1.00 0.00 C ATOM 0 H VAL A 51 4.074 7.048 1.007 1.00 0.00 H new ATOM 0 HA VAL A 51 3.588 4.067 0.865 1.00 0.00 H new ATOM 0 HB VAL A 51 2.643 4.673 -1.425 1.00 0.00 H new ATOM 0 HG11 VAL A 51 0.488 5.568 -0.589 1.00 0.00 H new ATOM 0 HG12 VAL A 51 1.122 4.310 0.498 1.00 0.00 H new ATOM 0 HG13 VAL A 51 1.272 6.027 0.941 1.00 0.00 H new ATOM 0 HG21 VAL A 51 2.059 7.053 -1.834 1.00 0.00 H new ATOM 0 HG22 VAL A 51 2.844 7.507 -0.303 1.00 0.00 H new ATOM 0 HG23 VAL A 51 3.817 6.851 -1.641 1.00 0.00 H new ATOM 734 N SER A 52 5.302 3.888 -1.082 1.00 0.00 N ATOM 735 CA SER A 52 6.586 3.738 -1.826 1.00 0.00 C ATOM 736 C SER A 52 6.457 4.353 -3.222 1.00 0.00 C ATOM 737 O SER A 52 5.389 4.383 -3.800 1.00 0.00 O ATOM 738 CB SER A 52 6.814 2.230 -1.922 1.00 0.00 C ATOM 739 OG SER A 52 7.629 1.950 -3.053 1.00 0.00 O ATOM 0 H SER A 52 4.640 3.121 -1.201 1.00 0.00 H new ATOM 0 HA SER A 52 7.415 4.243 -1.330 1.00 0.00 H new ATOM 0 HB2 SER A 52 7.294 1.864 -1.014 1.00 0.00 H new ATOM 0 HB3 SER A 52 5.860 1.711 -2.009 1.00 0.00 H new ATOM 0 HG SER A 52 8.039 1.066 -2.950 1.00 0.00 H new ATOM 745 N ASP A 53 7.535 4.845 -3.769 1.00 0.00 N ATOM 746 CA ASP A 53 7.467 5.457 -5.128 1.00 0.00 C ATOM 747 C ASP A 53 8.091 4.520 -6.166 1.00 0.00 C ATOM 748 O ASP A 53 8.612 4.954 -7.174 1.00 0.00 O ATOM 749 CB ASP A 53 8.274 6.752 -5.020 1.00 0.00 C ATOM 750 CG ASP A 53 9.741 6.418 -4.748 1.00 0.00 C ATOM 751 OD1 ASP A 53 10.363 5.825 -5.614 1.00 0.00 O ATOM 752 OD2 ASP A 53 10.218 6.759 -3.678 1.00 0.00 O ATOM 0 H ASP A 53 8.458 4.850 -3.335 1.00 0.00 H new ATOM 0 HA ASP A 53 6.441 5.641 -5.446 1.00 0.00 H new ATOM 0 HB2 ASP A 53 8.186 7.326 -5.942 1.00 0.00 H new ATOM 0 HB3 ASP A 53 7.877 7.374 -4.218 1.00 0.00 H new ATOM 757 N SER A 54 8.040 3.237 -5.931 1.00 0.00 N ATOM 758 CA SER A 54 8.630 2.276 -6.908 1.00 0.00 C ATOM 759 C SER A 54 7.978 0.899 -6.758 1.00 0.00 C ATOM 760 O SER A 54 7.341 0.608 -5.765 1.00 0.00 O ATOM 761 CB SER A 54 10.113 2.209 -6.550 1.00 0.00 C ATOM 762 OG SER A 54 10.256 1.660 -5.246 1.00 0.00 O ATOM 0 H SER A 54 7.616 2.813 -5.106 1.00 0.00 H new ATOM 0 HA SER A 54 8.473 2.589 -7.940 1.00 0.00 H new ATOM 0 HB2 SER A 54 10.647 1.596 -7.276 1.00 0.00 H new ATOM 0 HB3 SER A 54 10.554 3.205 -6.588 1.00 0.00 H new ATOM 0 HG SER A 54 11.207 1.614 -5.013 1.00 0.00 H new ATOM 768 N ALA A 55 8.131 0.049 -7.737 1.00 0.00 N ATOM 769 CA ALA A 55 7.518 -1.308 -7.648 1.00 0.00 C ATOM 770 C ALA A 55 8.494 -2.293 -6.998 1.00 0.00 C ATOM 771 O ALA A 55 8.161 -3.433 -6.743 1.00 0.00 O ATOM 772 CB ALA A 55 7.233 -1.710 -9.095 1.00 0.00 C ATOM 0 H ALA A 55 8.653 0.235 -8.593 1.00 0.00 H new ATOM 0 HA ALA A 55 6.615 -1.312 -7.038 1.00 0.00 H new ATOM 0 HB1 ALA A 55 6.779 -2.701 -9.115 1.00 0.00 H new ATOM 0 HB2 ALA A 55 6.550 -0.989 -9.545 1.00 0.00 H new ATOM 0 HB3 ALA A 55 8.166 -1.727 -9.658 1.00 0.00 H new ATOM 778 N THR A 56 9.698 -1.865 -6.730 1.00 0.00 N ATOM 779 CA THR A 56 10.690 -2.782 -6.097 1.00 0.00 C ATOM 780 C THR A 56 10.433 -2.879 -4.591 1.00 0.00 C ATOM 781 O THR A 56 9.451 -2.371 -4.085 1.00 0.00 O ATOM 782 CB THR A 56 12.056 -2.147 -6.370 1.00 0.00 C ATOM 783 OG1 THR A 56 11.920 -1.140 -7.363 1.00 0.00 O ATOM 784 CG2 THR A 56 13.032 -3.218 -6.860 1.00 0.00 C ATOM 0 H THR A 56 10.037 -0.922 -6.921 1.00 0.00 H new ATOM 0 HA THR A 56 10.628 -3.794 -6.496 1.00 0.00 H new ATOM 0 HB THR A 56 12.438 -1.703 -5.451 1.00 0.00 H new ATOM 0 HG1 THR A 56 12.794 -0.732 -7.537 1.00 0.00 H new ATOM 0 HG21 THR A 56 14.004 -2.764 -7.054 1.00 0.00 H new ATOM 0 HG22 THR A 56 13.138 -3.990 -6.098 1.00 0.00 H new ATOM 0 HG23 THR A 56 12.651 -3.665 -7.778 1.00 0.00 H new ATOM 792 N ASN A 57 11.302 -3.531 -3.869 1.00 0.00 N ATOM 793 CA ASN A 57 11.097 -3.661 -2.397 1.00 0.00 C ATOM 794 C ASN A 57 12.019 -2.700 -1.640 1.00 0.00 C ATOM 795 O ASN A 57 13.223 -2.723 -1.801 1.00 0.00 O ATOM 796 CB ASN A 57 11.453 -5.112 -2.072 1.00 0.00 C ATOM 797 CG ASN A 57 12.957 -5.321 -2.252 1.00 0.00 C ATOM 798 OD1 ASN A 57 13.757 -5.115 -1.242 1.00 0.00 O flip ATOM 799 ND2 ASN A 57 13.409 -5.674 -3.323 1.00 0.00 N flip ATOM 0 H ASN A 57 12.143 -3.979 -4.232 1.00 0.00 H new ATOM 0 HA ASN A 57 10.077 -3.415 -2.103 1.00 0.00 H new ATOM 0 HB2 ASN A 57 11.162 -5.348 -1.048 1.00 0.00 H new ATOM 0 HB3 ASN A 57 10.900 -5.788 -2.725 1.00 0.00 H new ATOM 0 HD21 ASN A 57 12.783 -5.835 -4.112 1.00 0.00 H new ATOM 0 HD22 ASN A 57 14.414 -5.809 -3.433 1.00 0.00 H new ATOM 806 N ILE A 58 11.460 -1.861 -0.811 1.00 0.00 N ATOM 807 CA ILE A 58 12.299 -0.903 -0.036 1.00 0.00 C ATOM 808 C ILE A 58 11.930 -0.974 1.448 1.00 0.00 C ATOM 809 O ILE A 58 11.135 -0.197 1.938 1.00 0.00 O ATOM 810 CB ILE A 58 11.967 0.475 -0.609 1.00 0.00 C ATOM 811 CG1 ILE A 58 12.522 1.560 0.317 1.00 0.00 C ATOM 812 CG2 ILE A 58 10.449 0.631 -0.721 1.00 0.00 C ATOM 813 CD1 ILE A 58 12.489 2.912 -0.398 1.00 0.00 C ATOM 0 H ILE A 58 10.457 -1.798 -0.637 1.00 0.00 H new ATOM 0 HA ILE A 58 13.363 -1.124 -0.114 1.00 0.00 H new ATOM 0 HB ILE A 58 12.416 0.574 -1.597 1.00 0.00 H new ATOM 0 HG12 ILE A 58 11.932 1.607 1.233 1.00 0.00 H new ATOM 0 HG13 ILE A 58 13.544 1.316 0.608 1.00 0.00 H new ATOM 0 HG21 ILE A 58 10.213 1.614 -1.130 1.00 0.00 H new ATOM 0 HG22 ILE A 58 10.052 -0.141 -1.380 1.00 0.00 H new ATOM 0 HG23 ILE A 58 9.999 0.531 0.267 1.00 0.00 H new ATOM 0 HD11 ILE A 58 12.885 3.683 0.263 1.00 0.00 H new ATOM 0 HD12 ILE A 58 13.098 2.861 -1.301 1.00 0.00 H new ATOM 0 HD13 ILE A 58 11.461 3.157 -0.666 1.00 0.00 H new ATOM 825 N CYS A 59 12.494 -1.907 2.164 1.00 0.00 N ATOM 826 CA CYS A 59 12.168 -2.033 3.614 1.00 0.00 C ATOM 827 C CYS A 59 13.121 -1.176 4.451 1.00 0.00 C ATOM 828 O CYS A 59 13.841 -0.344 3.936 1.00 0.00 O ATOM 829 CB CYS A 59 12.358 -3.516 3.932 1.00 0.00 C ATOM 830 SG CYS A 59 10.756 -4.250 4.347 1.00 0.00 S ATOM 0 H CYS A 59 13.166 -2.587 1.809 1.00 0.00 H new ATOM 0 HA CYS A 59 11.158 -1.692 3.841 1.00 0.00 H new ATOM 0 HB2 CYS A 59 12.795 -4.030 3.076 1.00 0.00 H new ATOM 0 HB3 CYS A 59 13.052 -3.635 4.764 1.00 0.00 H new ATOM 835 N GLY A 60 13.129 -1.373 5.742 1.00 0.00 N ATOM 836 CA GLY A 60 14.032 -0.573 6.616 1.00 0.00 C ATOM 837 C GLY A 60 15.406 -1.240 6.679 1.00 0.00 C ATOM 838 O GLY A 60 16.002 -1.425 5.630 1.00 0.00 O ATOM 839 OXT GLY A 60 15.840 -1.558 7.774 1.00 0.00 O ATOM 0 H GLY A 60 12.548 -2.055 6.229 1.00 0.00 H new ATOM 0 HA2 GLY A 60 14.126 0.441 6.228 1.00 0.00 H new ATOM 0 HA3 GLY A 60 13.609 -0.493 7.617 1.00 0.00 H new TER 843 GLY A 60