USER MOD reduce.3.24.130724 H: found=0, std=0, add=363, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 361 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 24 GLN : amide:sc= -0.227 X(o=-0.23,f=-0.23) USER MOD Set 1.2: A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 39 SER OG : rot 83:sc= 1.14 USER MOD Single : A 1 LYS N :NH3+ 171:sc= 0.857 (180deg=0.732) USER MOD Single : A 1 LYS NZ :NH3+ 174:sc= 0.153 (180deg=0.134) 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 11 CYS SG : rot 180:sc= -0.664 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0.335 K(o=0.33,f=-2.6!) USER MOD Single : A 19 ASN : amide:sc= -1.21! C(o=-1.2!,f=-10!) USER MOD Single : A 20 TYR OH : rot 110:sc= -2.82! USER MOD Single : A 23 ASN :FLIP amide:sc= 0.0479 F(o=-1.5,f=0.048) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ -128:sc= -0.0319 (180deg=-0.364) 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 : no HD1:sc= -1.54 X(o=-1.5,f=-1.6) 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 41 TYR OH : rot 155:sc= -4.11! USER MOD Single : A 48 ASN :FLIP amide:sc= -1.16 F(o=-3.4!,f=-1.2) USER MOD Single : A 50 LYS NZ :NH3+ 162:sc= 0 (180deg=-0.244) USER MOD Single : A 52 SER OG : rot 140:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -2.834 10.860 -3.173 1.00 0.00 N ATOM 2 CA LYS A 1 -1.753 10.187 -3.949 1.00 0.00 C ATOM 3 C LYS A 1 -1.963 8.669 -3.940 1.00 0.00 C ATOM 4 O LYS A 1 -2.694 8.139 -3.129 1.00 0.00 O ATOM 5 CB LYS A 1 -0.455 10.563 -3.226 1.00 0.00 C ATOM 6 CG LYS A 1 -0.276 9.687 -1.983 1.00 0.00 C ATOM 7 CD LYS A 1 1.041 10.044 -1.291 1.00 0.00 C ATOM 8 CE LYS A 1 1.164 9.252 0.012 1.00 0.00 C ATOM 9 NZ LYS A 1 2.244 9.935 0.777 1.00 0.00 N ATOM 0 H1 LYS A 1 -2.602 11.867 -3.056 1.00 0.00 H new ATOM 0 H2 LYS A 1 -3.736 10.769 -3.683 1.00 0.00 H new ATOM 0 H3 LYS A 1 -2.919 10.413 -2.238 1.00 0.00 H new ATOM 0 HA LYS A 1 -1.737 10.495 -4.994 1.00 0.00 H new ATOM 0 HB2 LYS A 1 0.395 10.435 -3.897 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -0.480 11.614 -2.940 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -1.111 9.835 -1.298 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -0.277 8.634 -2.264 1.00 0.00 H new ATOM 0 HD2 LYS A 1 1.882 9.818 -1.947 1.00 0.00 H new ATOM 0 HD3 LYS A 1 1.077 11.113 -1.084 1.00 0.00 H new ATOM 0 HE2 LYS A 1 0.225 9.255 0.566 1.00 0.00 H new ATOM 0 HE3 LYS A 1 1.416 8.209 -0.182 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 2.318 9.513 1.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 3.149 9.823 0.276 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 2.021 10.947 0.865 1.00 0.00 H new ATOM 25 N ASP A 2 -1.323 7.965 -4.832 1.00 0.00 N ATOM 26 CA ASP A 2 -1.485 6.483 -4.864 1.00 0.00 C ATOM 27 C ASP A 2 -0.151 5.809 -4.543 1.00 0.00 C ATOM 28 O ASP A 2 0.892 6.223 -5.010 1.00 0.00 O ATOM 29 CB ASP A 2 -1.927 6.157 -6.292 1.00 0.00 C ATOM 30 CG ASP A 2 -2.991 7.161 -6.741 1.00 0.00 C ATOM 31 OD1 ASP A 2 -3.993 7.277 -6.056 1.00 0.00 O ATOM 32 OD2 ASP A 2 -2.785 7.796 -7.762 1.00 0.00 O ATOM 0 H ASP A 2 -0.696 8.350 -5.539 1.00 0.00 H new ATOM 0 HA ASP A 2 -2.209 6.128 -4.130 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -1.071 6.193 -6.966 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -2.326 5.144 -6.338 1.00 0.00 H new ATOM 37 N GLY A 3 -0.171 4.778 -3.746 1.00 0.00 N ATOM 38 CA GLY A 3 1.106 4.092 -3.398 1.00 0.00 C ATOM 39 C GLY A 3 0.822 2.863 -2.535 1.00 0.00 C ATOM 40 O GLY A 3 -0.310 2.455 -2.367 1.00 0.00 O ATOM 0 H GLY A 3 -1.010 4.382 -3.322 1.00 0.00 H new ATOM 0 HA2 GLY A 3 1.628 3.795 -4.308 1.00 0.00 H new ATOM 0 HA3 GLY A 3 1.763 4.778 -2.863 1.00 0.00 H new ATOM 44 N TYR A 4 1.847 2.270 -1.988 1.00 0.00 N ATOM 45 CA TYR A 4 1.650 1.064 -1.135 1.00 0.00 C ATOM 46 C TYR A 4 1.868 1.419 0.338 1.00 0.00 C ATOM 47 O TYR A 4 2.921 1.893 0.710 1.00 0.00 O ATOM 48 CB TYR A 4 2.715 0.075 -1.607 1.00 0.00 C ATOM 49 CG TYR A 4 2.634 -0.069 -3.106 1.00 0.00 C ATOM 50 CD1 TYR A 4 3.213 0.899 -3.938 1.00 0.00 C ATOM 51 CD2 TYR A 4 1.976 -1.171 -3.666 1.00 0.00 C ATOM 52 CE1 TYR A 4 3.132 0.763 -5.329 1.00 0.00 C ATOM 53 CE2 TYR A 4 1.896 -1.307 -5.056 1.00 0.00 C ATOM 54 CZ TYR A 4 2.473 -0.340 -5.888 1.00 0.00 C ATOM 55 OH TYR A 4 2.392 -0.475 -7.259 1.00 0.00 O ATOM 0 H TYR A 4 2.816 2.570 -2.095 1.00 0.00 H new ATOM 0 HA TYR A 4 0.643 0.656 -1.219 1.00 0.00 H new ATOM 0 HB2 TYR A 4 3.706 0.424 -1.317 1.00 0.00 H new ATOM 0 HB3 TYR A 4 2.566 -0.893 -1.129 1.00 0.00 H new ATOM 0 HD1 TYR A 4 3.721 1.749 -3.507 1.00 0.00 H new ATOM 0 HD2 TYR A 4 1.530 -1.916 -3.024 1.00 0.00 H new ATOM 0 HE1 TYR A 4 3.577 1.508 -5.971 1.00 0.00 H new ATOM 0 HE2 TYR A 4 1.389 -2.158 -5.487 1.00 0.00 H new ATOM 0 HH TYR A 4 1.903 -1.295 -7.479 1.00 0.00 H new ATOM 65 N PRO A 5 0.861 1.172 1.131 1.00 0.00 N ATOM 66 CA PRO A 5 0.948 1.471 2.581 1.00 0.00 C ATOM 67 C PRO A 5 1.901 0.489 3.265 1.00 0.00 C ATOM 68 O PRO A 5 1.930 -0.684 2.951 1.00 0.00 O ATOM 69 CB PRO A 5 -0.483 1.283 3.073 1.00 0.00 C ATOM 70 CG PRO A 5 -1.111 0.349 2.088 1.00 0.00 C ATOM 71 CD PRO A 5 -0.436 0.595 0.763 1.00 0.00 C ATOM 0 HA PRO A 5 1.334 2.468 2.795 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -0.503 0.866 4.080 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -1.016 2.233 3.111 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -0.982 -0.687 2.401 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -2.184 0.529 2.015 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -0.316 -0.329 0.198 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -1.015 1.277 0.140 1.00 0.00 H new ATOM 79 N VAL A 6 2.687 0.962 4.192 1.00 0.00 N ATOM 80 CA VAL A 6 3.644 0.058 4.890 1.00 0.00 C ATOM 81 C VAL A 6 3.234 -0.144 6.344 1.00 0.00 C ATOM 82 O VAL A 6 2.276 0.429 6.822 1.00 0.00 O ATOM 83 CB VAL A 6 4.990 0.770 4.821 1.00 0.00 C ATOM 84 CG1 VAL A 6 5.308 1.115 3.369 1.00 0.00 C ATOM 85 CG2 VAL A 6 4.932 2.054 5.652 1.00 0.00 C ATOM 0 H VAL A 6 2.708 1.935 4.496 1.00 0.00 H new ATOM 0 HA VAL A 6 3.674 -0.929 4.428 1.00 0.00 H new ATOM 0 HB VAL A 6 5.768 0.117 5.218 1.00 0.00 H new ATOM 0 HG11 VAL A 6 6.270 1.624 3.318 1.00 0.00 H new ATOM 0 HG12 VAL A 6 5.350 0.200 2.778 1.00 0.00 H new ATOM 0 HG13 VAL A 6 4.531 1.768 2.972 1.00 0.00 H new ATOM 0 HG21 VAL A 6 5.895 2.563 5.603 1.00 0.00 H new ATOM 0 HG22 VAL A 6 4.155 2.708 5.257 1.00 0.00 H new ATOM 0 HG23 VAL A 6 4.705 1.806 6.689 1.00 0.00 H new ATOM 95 N ASP A 7 3.965 -0.955 7.049 1.00 0.00 N ATOM 96 CA ASP A 7 3.638 -1.202 8.479 1.00 0.00 C ATOM 97 C ASP A 7 4.275 -0.120 9.350 1.00 0.00 C ATOM 98 O ASP A 7 4.830 0.841 8.855 1.00 0.00 O ATOM 99 CB ASP A 7 4.244 -2.570 8.793 1.00 0.00 C ATOM 100 CG ASP A 7 5.759 -2.515 8.590 1.00 0.00 C ATOM 101 OD1 ASP A 7 6.226 -1.531 8.041 1.00 0.00 O ATOM 102 OD2 ASP A 7 6.426 -3.456 8.987 1.00 0.00 O ATOM 0 H ASP A 7 4.778 -1.460 6.697 1.00 0.00 H new ATOM 0 HA ASP A 7 2.565 -1.180 8.672 1.00 0.00 H new ATOM 0 HB2 ASP A 7 4.014 -2.855 9.820 1.00 0.00 H new ATOM 0 HB3 ASP A 7 3.807 -3.331 8.146 1.00 0.00 H new ATOM 107 N SER A 8 4.207 -0.269 10.643 1.00 0.00 N ATOM 108 CA SER A 8 4.817 0.753 11.538 1.00 0.00 C ATOM 109 C SER A 8 6.327 0.826 11.294 1.00 0.00 C ATOM 110 O SER A 8 6.995 1.736 11.743 1.00 0.00 O ATOM 111 CB SER A 8 4.522 0.264 12.955 1.00 0.00 C ATOM 112 OG SER A 8 5.025 -1.057 13.109 1.00 0.00 O ATOM 0 H SER A 8 3.757 -1.052 11.118 1.00 0.00 H new ATOM 0 HA SER A 8 4.418 1.752 11.364 1.00 0.00 H new ATOM 0 HB2 SER A 8 4.983 0.929 13.685 1.00 0.00 H new ATOM 0 HB3 SER A 8 3.448 0.281 13.142 1.00 0.00 H new ATOM 0 HG SER A 8 4.839 -1.374 14.018 1.00 0.00 H new ATOM 118 N LYS A 9 6.868 -0.128 10.585 1.00 0.00 N ATOM 119 CA LYS A 9 8.334 -0.117 10.313 1.00 0.00 C ATOM 120 C LYS A 9 8.636 0.652 9.022 1.00 0.00 C ATOM 121 O LYS A 9 9.671 1.275 8.891 1.00 0.00 O ATOM 122 CB LYS A 9 8.720 -1.588 10.162 1.00 0.00 C ATOM 123 CG LYS A 9 10.187 -1.689 9.739 1.00 0.00 C ATOM 124 CD LYS A 9 11.067 -1.858 10.980 1.00 0.00 C ATOM 125 CE LYS A 9 11.816 -3.190 10.899 1.00 0.00 C ATOM 126 NZ LYS A 9 11.481 -3.894 12.168 1.00 0.00 N ATOM 0 H LYS A 9 6.358 -0.914 10.183 1.00 0.00 H new ATOM 0 HA LYS A 9 8.894 0.374 11.109 1.00 0.00 H new ATOM 0 HB2 LYS A 9 8.565 -2.114 11.104 1.00 0.00 H new ATOM 0 HB3 LYS A 9 8.082 -2.068 9.420 1.00 0.00 H new ATOM 0 HG2 LYS A 9 10.325 -2.535 9.065 1.00 0.00 H new ATOM 0 HG3 LYS A 9 10.481 -0.794 9.191 1.00 0.00 H new ATOM 0 HD2 LYS A 9 11.777 -1.034 11.050 1.00 0.00 H new ATOM 0 HD3 LYS A 9 10.453 -1.828 11.880 1.00 0.00 H new ATOM 0 HE2 LYS A 9 11.501 -3.769 10.031 1.00 0.00 H new ATOM 0 HE3 LYS A 9 12.891 -3.034 10.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 11.958 -4.818 12.189 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 11.799 -3.322 12.977 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 10.452 -4.034 12.226 1.00 0.00 H new ATOM 140 N GLY A 10 7.748 0.615 8.066 1.00 0.00 N ATOM 141 CA GLY A 10 8.002 1.345 6.793 1.00 0.00 C ATOM 142 C GLY A 10 8.023 0.353 5.630 1.00 0.00 C ATOM 143 O GLY A 10 8.085 0.734 4.478 1.00 0.00 O ATOM 0 H GLY A 10 6.861 0.113 8.111 1.00 0.00 H new ATOM 0 HA2 GLY A 10 7.228 2.095 6.631 1.00 0.00 H new ATOM 0 HA3 GLY A 10 8.953 1.875 6.849 1.00 0.00 H new ATOM 147 N CYS A 11 7.964 -0.920 5.919 1.00 0.00 N ATOM 148 CA CYS A 11 7.975 -1.933 4.825 1.00 0.00 C ATOM 149 C CYS A 11 6.578 -2.054 4.207 1.00 0.00 C ATOM 150 O CYS A 11 5.576 -1.961 4.889 1.00 0.00 O ATOM 151 CB CYS A 11 8.377 -3.246 5.500 1.00 0.00 C ATOM 152 SG CYS A 11 9.910 -3.004 6.433 1.00 0.00 S ATOM 0 H CYS A 11 7.909 -1.301 6.864 1.00 0.00 H new ATOM 0 HA CYS A 11 8.659 -1.664 4.020 1.00 0.00 H new ATOM 0 HB2 CYS A 11 7.583 -3.582 6.167 1.00 0.00 H new ATOM 0 HB3 CYS A 11 8.515 -4.025 4.750 1.00 0.00 H new ATOM 0 HG CYS A 11 10.249 -4.120 7.008 1.00 0.00 H new ATOM 157 N LYS A 12 6.504 -2.261 2.921 1.00 0.00 N ATOM 158 CA LYS A 12 5.173 -2.387 2.259 1.00 0.00 C ATOM 159 C LYS A 12 4.359 -3.508 2.913 1.00 0.00 C ATOM 160 O LYS A 12 4.903 -4.406 3.524 1.00 0.00 O ATOM 161 CB LYS A 12 5.491 -2.730 0.803 1.00 0.00 C ATOM 162 CG LYS A 12 5.906 -1.457 0.062 1.00 0.00 C ATOM 163 CD LYS A 12 6.689 -1.829 -1.199 1.00 0.00 C ATOM 164 CE LYS A 12 5.762 -2.541 -2.187 1.00 0.00 C ATOM 165 NZ LYS A 12 6.671 -3.122 -3.215 1.00 0.00 N ATOM 0 H LYS A 12 7.308 -2.349 2.299 1.00 0.00 H new ATOM 0 HA LYS A 12 4.579 -1.477 2.344 1.00 0.00 H new ATOM 0 HB2 LYS A 12 6.292 -3.468 0.758 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.619 -3.176 0.324 1.00 0.00 H new ATOM 0 HG2 LYS A 12 5.024 -0.875 -0.204 1.00 0.00 H new ATOM 0 HG3 LYS A 12 6.518 -0.830 0.710 1.00 0.00 H new ATOM 0 HD2 LYS A 12 7.107 -0.933 -1.658 1.00 0.00 H new ATOM 0 HD3 LYS A 12 7.528 -2.475 -0.941 1.00 0.00 H new ATOM 0 HE2 LYS A 12 5.178 -3.317 -1.692 1.00 0.00 H new ATOM 0 HE3 LYS A 12 5.053 -1.845 -2.635 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 6.109 -3.628 -3.929 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 7.209 -2.359 -3.674 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 7.330 -3.785 -2.760 1.00 0.00 H new ATOM 179 N LEU A 13 3.059 -3.463 2.790 1.00 0.00 N ATOM 180 CA LEU A 13 2.217 -4.529 3.408 1.00 0.00 C ATOM 181 C LEU A 13 1.922 -5.629 2.385 1.00 0.00 C ATOM 182 O LEU A 13 1.351 -5.381 1.342 1.00 0.00 O ATOM 183 CB LEU A 13 0.920 -3.829 3.823 1.00 0.00 C ATOM 184 CG LEU A 13 -0.075 -4.864 4.348 1.00 0.00 C ATOM 185 CD1 LEU A 13 0.495 -5.534 5.600 1.00 0.00 C ATOM 186 CD2 LEU A 13 -1.391 -4.169 4.701 1.00 0.00 C ATOM 0 H LEU A 13 2.545 -2.737 2.290 1.00 0.00 H new ATOM 0 HA LEU A 13 2.714 -5.002 4.255 1.00 0.00 H new ATOM 0 HB2 LEU A 13 1.126 -3.085 4.592 1.00 0.00 H new ATOM 0 HB3 LEU A 13 0.493 -3.298 2.972 1.00 0.00 H new ATOM 0 HG LEU A 13 -0.252 -5.618 3.581 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.215 -6.272 5.973 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.435 -6.028 5.353 1.00 0.00 H new ATOM 0 HD13 LEU A 13 0.672 -4.780 6.367 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.102 -4.905 5.076 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.210 -3.416 5.468 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.800 -3.690 3.811 1.00 0.00 H new ATOM 198 N SER A 14 2.300 -6.843 2.677 1.00 0.00 N ATOM 199 CA SER A 14 2.029 -7.953 1.720 1.00 0.00 C ATOM 200 C SER A 14 0.519 -8.158 1.587 1.00 0.00 C ATOM 201 O SER A 14 -0.185 -8.304 2.567 1.00 0.00 O ATOM 202 CB SER A 14 2.684 -9.185 2.340 1.00 0.00 C ATOM 203 OG SER A 14 4.057 -8.912 2.589 1.00 0.00 O ATOM 0 H SER A 14 2.783 -7.114 3.534 1.00 0.00 H new ATOM 0 HA SER A 14 2.419 -7.750 0.723 1.00 0.00 H new ATOM 0 HB2 SER A 14 2.180 -9.450 3.269 1.00 0.00 H new ATOM 0 HB3 SER A 14 2.587 -10.039 1.670 1.00 0.00 H new ATOM 0 HG SER A 14 4.480 -9.700 2.989 1.00 0.00 H new ATOM 209 N CYS A 15 0.011 -8.162 0.386 1.00 0.00 N ATOM 210 CA CYS A 15 -1.456 -8.348 0.204 1.00 0.00 C ATOM 211 C CYS A 15 -1.752 -9.694 -0.461 1.00 0.00 C ATOM 212 O CYS A 15 -1.077 -10.106 -1.383 1.00 0.00 O ATOM 213 CB CYS A 15 -1.891 -7.199 -0.703 1.00 0.00 C ATOM 214 SG CYS A 15 -1.102 -7.377 -2.321 1.00 0.00 S ATOM 0 H CYS A 15 0.546 -8.045 -0.475 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.988 -8.346 1.156 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.975 -7.199 -0.813 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.616 -6.244 -0.255 1.00 0.00 H new ATOM 219 N VAL A 16 -2.766 -10.374 -0.003 1.00 0.00 N ATOM 220 CA VAL A 16 -3.122 -11.688 -0.609 1.00 0.00 C ATOM 221 C VAL A 16 -4.514 -11.599 -1.238 1.00 0.00 C ATOM 222 O VAL A 16 -4.883 -12.399 -2.075 1.00 0.00 O ATOM 223 CB VAL A 16 -3.119 -12.679 0.554 1.00 0.00 C ATOM 224 CG1 VAL A 16 -4.182 -12.273 1.576 1.00 0.00 C ATOM 225 CG2 VAL A 16 -3.428 -14.082 0.028 1.00 0.00 C ATOM 0 H VAL A 16 -3.365 -10.076 0.767 1.00 0.00 H new ATOM 0 HA VAL A 16 -2.428 -11.990 -1.394 1.00 0.00 H new ATOM 0 HB VAL A 16 -2.139 -12.676 1.030 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -4.179 -12.981 2.405 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -3.963 -11.273 1.951 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -5.163 -12.275 1.101 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -3.426 -14.790 0.857 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -4.408 -14.084 -0.449 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -2.670 -14.373 -0.699 1.00 0.00 H new ATOM 235 N ALA A 17 -5.286 -10.624 -0.839 1.00 0.00 N ATOM 236 CA ALA A 17 -6.655 -10.470 -1.409 1.00 0.00 C ATOM 237 C ALA A 17 -6.919 -9.003 -1.757 1.00 0.00 C ATOM 238 O ALA A 17 -6.219 -8.114 -1.315 1.00 0.00 O ATOM 239 CB ALA A 17 -7.599 -10.934 -0.301 1.00 0.00 C ATOM 0 H ALA A 17 -5.027 -9.926 -0.142 1.00 0.00 H new ATOM 0 HA ALA A 17 -6.788 -11.044 -2.326 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -8.630 -10.851 -0.643 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -7.382 -11.972 -0.050 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -7.458 -10.310 0.582 1.00 0.00 H new ATOM 245 N ASN A 18 -7.924 -8.744 -2.546 1.00 0.00 N ATOM 246 CA ASN A 18 -8.233 -7.335 -2.924 1.00 0.00 C ATOM 247 C ASN A 18 -9.130 -6.690 -1.865 1.00 0.00 C ATOM 248 O ASN A 18 -8.832 -5.632 -1.345 1.00 0.00 O ATOM 249 CB ASN A 18 -8.967 -7.441 -4.260 1.00 0.00 C ATOM 250 CG ASN A 18 -7.990 -7.902 -5.341 1.00 0.00 C ATOM 251 OD1 ASN A 18 -7.021 -7.227 -5.630 1.00 0.00 O ATOM 252 ND2 ASN A 18 -8.205 -9.031 -5.954 1.00 0.00 N ATOM 0 H ASN A 18 -8.546 -9.447 -2.946 1.00 0.00 H new ATOM 0 HA ASN A 18 -7.338 -6.717 -2.998 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -9.795 -8.146 -4.178 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -9.396 -6.476 -4.529 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -7.560 -9.350 -6.677 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -9.018 -9.597 -5.711 1.00 0.00 H new ATOM 259 N ASN A 19 -10.224 -7.320 -1.540 1.00 0.00 N ATOM 260 CA ASN A 19 -11.139 -6.746 -0.513 1.00 0.00 C ATOM 261 C ASN A 19 -10.340 -6.288 0.710 1.00 0.00 C ATOM 262 O ASN A 19 -10.615 -5.257 1.292 1.00 0.00 O ATOM 263 CB ASN A 19 -12.087 -7.887 -0.140 1.00 0.00 C ATOM 264 CG ASN A 19 -11.289 -9.181 0.045 1.00 0.00 C ATOM 265 OD1 ASN A 19 -10.594 -9.614 -0.853 1.00 0.00 O ATOM 266 ND2 ASN A 19 -11.360 -9.821 1.180 1.00 0.00 N ATOM 0 H ASN A 19 -10.525 -8.208 -1.941 1.00 0.00 H new ATOM 0 HA ASN A 19 -11.679 -5.875 -0.883 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -12.621 -7.643 0.778 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -12.837 -8.019 -0.920 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -10.832 -10.684 1.313 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -11.943 -9.458 1.934 1.00 0.00 H new ATOM 273 N TYR A 20 -9.351 -7.043 1.105 1.00 0.00 N ATOM 274 CA TYR A 20 -8.538 -6.642 2.288 1.00 0.00 C ATOM 275 C TYR A 20 -7.937 -5.254 2.061 1.00 0.00 C ATOM 276 O TYR A 20 -8.052 -4.371 2.889 1.00 0.00 O ATOM 277 CB TYR A 20 -7.427 -7.688 2.388 1.00 0.00 C ATOM 278 CG TYR A 20 -6.382 -7.208 3.367 1.00 0.00 C ATOM 279 CD1 TYR A 20 -6.622 -7.299 4.742 1.00 0.00 C ATOM 280 CD2 TYR A 20 -5.177 -6.665 2.900 1.00 0.00 C ATOM 281 CE1 TYR A 20 -5.658 -6.850 5.652 1.00 0.00 C ATOM 282 CE2 TYR A 20 -4.212 -6.216 3.811 1.00 0.00 C ATOM 283 CZ TYR A 20 -4.454 -6.308 5.187 1.00 0.00 C ATOM 284 OH TYR A 20 -3.507 -5.864 6.086 1.00 0.00 O ATOM 0 H TYR A 20 -9.072 -7.918 0.661 1.00 0.00 H new ATOM 0 HA TYR A 20 -9.134 -6.595 3.199 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -7.838 -8.643 2.715 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -6.977 -7.853 1.409 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -7.551 -7.716 5.102 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -4.993 -6.593 1.838 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -5.843 -6.922 6.714 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -3.282 -5.799 3.452 1.00 0.00 H new ATOM 0 HH TYR A 20 -2.734 -6.467 6.071 1.00 0.00 H new ATOM 294 N CYS A 21 -7.297 -5.057 0.942 1.00 0.00 N ATOM 295 CA CYS A 21 -6.689 -3.728 0.657 1.00 0.00 C ATOM 296 C CYS A 21 -7.783 -2.667 0.526 1.00 0.00 C ATOM 297 O CYS A 21 -7.651 -1.563 1.015 1.00 0.00 O ATOM 298 CB CYS A 21 -5.950 -3.909 -0.669 1.00 0.00 C ATOM 299 SG CYS A 21 -4.298 -4.576 -0.352 1.00 0.00 S ATOM 0 H CYS A 21 -7.169 -5.759 0.213 1.00 0.00 H new ATOM 0 HA CYS A 21 -6.021 -3.397 1.452 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -6.507 -4.583 -1.319 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.875 -2.954 -1.189 1.00 0.00 H new ATOM 304 N ASP A 22 -8.866 -2.993 -0.127 1.00 0.00 N ATOM 305 CA ASP A 22 -9.966 -1.999 -0.282 1.00 0.00 C ATOM 306 C ASP A 22 -10.347 -1.424 1.084 1.00 0.00 C ATOM 307 O ASP A 22 -10.658 -0.257 1.211 1.00 0.00 O ATOM 308 CB ASP A 22 -11.134 -2.786 -0.879 1.00 0.00 C ATOM 309 CG ASP A 22 -12.367 -1.883 -0.964 1.00 0.00 C ATOM 310 OD1 ASP A 22 -12.287 -0.759 -0.495 1.00 0.00 O ATOM 311 OD2 ASP A 22 -13.368 -2.330 -1.498 1.00 0.00 O ATOM 0 H ASP A 22 -9.036 -3.902 -0.558 1.00 0.00 H new ATOM 0 HA ASP A 22 -9.680 -1.159 -0.914 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -10.870 -3.153 -1.871 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -11.351 -3.659 -0.263 1.00 0.00 H new ATOM 316 N ASN A 23 -10.320 -2.233 2.108 1.00 0.00 N ATOM 317 CA ASN A 23 -10.675 -1.725 3.464 1.00 0.00 C ATOM 318 C ASN A 23 -9.557 -0.821 3.989 1.00 0.00 C ATOM 319 O ASN A 23 -9.764 0.346 4.253 1.00 0.00 O ATOM 320 CB ASN A 23 -10.818 -2.972 4.336 1.00 0.00 C ATOM 321 CG ASN A 23 -11.841 -2.706 5.441 1.00 0.00 C ATOM 322 OD1 ASN A 23 -12.995 -3.315 5.405 1.00 0.00 O flip ATOM 323 ND2 ASN A 23 -11.588 -1.937 6.348 1.00 0.00 N flip ATOM 0 H ASN A 23 -10.068 -3.221 2.065 1.00 0.00 H new ATOM 0 HA ASN A 23 -11.590 -1.133 3.460 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -11.135 -3.819 3.728 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -9.855 -3.236 4.773 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -10.686 -1.461 6.376 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -12.277 -1.768 7.081 1.00 0.00 H new ATOM 330 N GLN A 24 -8.370 -1.347 4.133 1.00 0.00 N ATOM 331 CA GLN A 24 -7.244 -0.505 4.631 1.00 0.00 C ATOM 332 C GLN A 24 -7.216 0.819 3.865 1.00 0.00 C ATOM 333 O GLN A 24 -7.277 1.887 4.442 1.00 0.00 O ATOM 334 CB GLN A 24 -5.983 -1.317 4.342 1.00 0.00 C ATOM 335 CG GLN A 24 -4.843 -0.825 5.235 1.00 0.00 C ATOM 336 CD GLN A 24 -5.149 -1.173 6.693 1.00 0.00 C ATOM 337 OE1 GLN A 24 -5.281 -2.330 7.039 1.00 0.00 O ATOM 338 NE2 GLN A 24 -5.268 -0.213 7.570 1.00 0.00 N ATOM 0 H GLN A 24 -8.132 -2.318 3.929 1.00 0.00 H new ATOM 0 HA GLN A 24 -7.336 -0.266 5.691 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.170 -2.375 4.523 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -5.706 -1.217 3.293 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -3.903 -1.285 4.930 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -4.720 0.253 5.125 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -5.157 0.759 7.281 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -5.472 -0.435 8.545 1.00 0.00 H new ATOM 347 N CYS A 25 -7.134 0.754 2.565 1.00 0.00 N ATOM 348 CA CYS A 25 -7.113 2.004 1.756 1.00 0.00 C ATOM 349 C CYS A 25 -8.308 2.883 2.129 1.00 0.00 C ATOM 350 O CYS A 25 -8.155 4.018 2.535 1.00 0.00 O ATOM 351 CB CYS A 25 -7.225 1.535 0.306 1.00 0.00 C ATOM 352 SG CYS A 25 -5.893 0.362 -0.051 1.00 0.00 S ATOM 0 H CYS A 25 -7.081 -0.111 2.028 1.00 0.00 H new ATOM 0 HA CYS A 25 -6.213 2.596 1.924 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -8.194 1.064 0.138 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -7.164 2.388 -0.370 1.00 0.00 H new ATOM 357 N LYS A 26 -9.497 2.363 1.999 1.00 0.00 N ATOM 358 CA LYS A 26 -10.702 3.166 2.353 1.00 0.00 C ATOM 359 C LYS A 26 -10.489 3.861 3.699 1.00 0.00 C ATOM 360 O LYS A 26 -10.751 5.038 3.848 1.00 0.00 O ATOM 361 CB LYS A 26 -11.843 2.154 2.445 1.00 0.00 C ATOM 362 CG LYS A 26 -13.180 2.897 2.495 1.00 0.00 C ATOM 363 CD LYS A 26 -14.328 1.886 2.463 1.00 0.00 C ATOM 364 CE LYS A 26 -14.644 1.429 3.889 1.00 0.00 C ATOM 365 NZ LYS A 26 -15.244 0.074 3.734 1.00 0.00 N ATOM 0 H LYS A 26 -9.687 1.419 1.664 1.00 0.00 H new ATOM 0 HA LYS A 26 -10.912 3.945 1.620 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -11.819 1.484 1.586 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -11.725 1.536 3.335 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -13.239 3.501 3.400 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -13.260 3.581 1.650 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -15.211 2.336 2.010 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -14.055 1.029 1.847 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -13.743 1.394 4.501 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -15.336 2.114 4.379 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -15.488 -0.307 4.671 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -16.104 0.139 3.152 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -14.560 -0.558 3.271 1.00 0.00 H new ATOM 379 N MET A 27 -10.011 3.146 4.682 1.00 0.00 N ATOM 380 CA MET A 27 -9.780 3.776 6.012 1.00 0.00 C ATOM 381 C MET A 27 -8.915 5.027 5.844 1.00 0.00 C ATOM 382 O MET A 27 -9.126 6.033 6.493 1.00 0.00 O ATOM 383 CB MET A 27 -9.049 2.716 6.837 1.00 0.00 C ATOM 384 CG MET A 27 -10.073 1.826 7.545 1.00 0.00 C ATOM 385 SD MET A 27 -9.767 0.095 7.116 1.00 0.00 S ATOM 386 CE MET A 27 -8.660 -0.289 8.494 1.00 0.00 C ATOM 0 H MET A 27 -9.772 2.156 4.621 1.00 0.00 H new ATOM 0 HA MET A 27 -10.706 4.087 6.495 1.00 0.00 H new ATOM 0 HB2 MET A 27 -8.412 2.112 6.191 1.00 0.00 H new ATOM 0 HB3 MET A 27 -8.399 3.194 7.569 1.00 0.00 H new ATOM 0 HG2 MET A 27 -10.004 1.962 8.624 1.00 0.00 H new ATOM 0 HG3 MET A 27 -11.083 2.111 7.252 1.00 0.00 H new ATOM 0 HE1 MET A 27 -8.342 -1.329 8.426 1.00 0.00 H new ATOM 0 HE2 MET A 27 -7.786 0.361 8.451 1.00 0.00 H new ATOM 0 HE3 MET A 27 -9.184 -0.130 9.437 1.00 0.00 H new ATOM 396 N LYS A 28 -7.948 4.976 4.968 1.00 0.00 N ATOM 397 CA LYS A 28 -7.077 6.166 4.747 1.00 0.00 C ATOM 398 C LYS A 28 -7.695 7.069 3.674 1.00 0.00 C ATOM 399 O LYS A 28 -7.024 7.875 3.059 1.00 0.00 O ATOM 400 CB LYS A 28 -5.738 5.598 4.275 1.00 0.00 C ATOM 401 CG LYS A 28 -4.924 5.143 5.489 1.00 0.00 C ATOM 402 CD LYS A 28 -3.967 4.023 5.076 1.00 0.00 C ATOM 403 CE LYS A 28 -2.594 4.618 4.755 1.00 0.00 C ATOM 404 NZ LYS A 28 -1.983 4.911 6.082 1.00 0.00 N ATOM 0 H LYS A 28 -7.724 4.162 4.396 1.00 0.00 H new ATOM 0 HA LYS A 28 -6.960 6.772 5.646 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -5.904 4.759 3.599 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -5.186 6.354 3.716 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -4.362 5.983 5.898 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -5.591 4.793 6.276 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -3.879 3.291 5.879 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -4.360 3.497 4.206 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -1.983 3.918 4.185 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -2.686 5.523 4.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -1.656 5.898 6.103 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -2.691 4.764 6.830 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -1.175 4.275 6.240 1.00 0.00 H new ATOM 418 N LYS A 29 -8.974 6.938 3.452 1.00 0.00 N ATOM 419 CA LYS A 29 -9.657 7.782 2.429 1.00 0.00 C ATOM 420 C LYS A 29 -9.056 7.543 1.040 1.00 0.00 C ATOM 421 O LYS A 29 -8.729 8.472 0.328 1.00 0.00 O ATOM 422 CB LYS A 29 -9.424 9.225 2.877 1.00 0.00 C ATOM 423 CG LYS A 29 -10.608 10.089 2.435 1.00 0.00 C ATOM 424 CD LYS A 29 -10.101 11.306 1.657 1.00 0.00 C ATOM 425 CE LYS A 29 -11.204 12.368 1.596 1.00 0.00 C ATOM 426 NZ LYS A 29 -12.080 11.960 0.459 1.00 0.00 N ATOM 0 H LYS A 29 -9.580 6.278 3.939 1.00 0.00 H new ATOM 0 HA LYS A 29 -10.719 7.547 2.352 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -9.312 9.268 3.960 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -8.499 9.607 2.445 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -11.284 9.504 1.812 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -11.178 10.414 3.306 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -9.213 11.715 2.139 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -9.809 11.011 0.649 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -11.764 12.407 2.530 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -10.785 13.361 1.433 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -12.858 12.643 0.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -11.522 11.938 -0.419 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -12.471 11.014 0.644 1.00 0.00 H new ATOM 440 N ALA A 30 -8.924 6.307 0.641 1.00 0.00 N ATOM 441 CA ALA A 30 -8.362 6.017 -0.712 1.00 0.00 C ATOM 442 C ALA A 30 -9.499 5.632 -1.664 1.00 0.00 C ATOM 443 O ALA A 30 -10.614 5.394 -1.243 1.00 0.00 O ATOM 444 CB ALA A 30 -7.399 4.844 -0.510 1.00 0.00 C ATOM 0 H ALA A 30 -9.180 5.487 1.191 1.00 0.00 H new ATOM 0 HA ALA A 30 -7.851 6.876 -1.147 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -6.947 4.575 -1.465 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -6.617 5.132 0.193 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -7.946 3.988 -0.114 1.00 0.00 H new ATOM 450 N SER A 31 -9.238 5.576 -2.942 1.00 0.00 N ATOM 451 CA SER A 31 -10.323 5.214 -3.902 1.00 0.00 C ATOM 452 C SER A 31 -10.010 3.888 -4.604 1.00 0.00 C ATOM 453 O SER A 31 -10.900 3.144 -4.964 1.00 0.00 O ATOM 454 CB SER A 31 -10.358 6.359 -4.915 1.00 0.00 C ATOM 455 OG SER A 31 -11.362 7.291 -4.535 1.00 0.00 O ATOM 0 H SER A 31 -8.328 5.764 -3.362 1.00 0.00 H new ATOM 0 HA SER A 31 -11.280 5.081 -3.398 1.00 0.00 H new ATOM 0 HB2 SER A 31 -9.386 6.851 -4.959 1.00 0.00 H new ATOM 0 HB3 SER A 31 -10.564 5.971 -5.913 1.00 0.00 H new ATOM 0 HG SER A 31 -11.386 8.027 -5.181 1.00 0.00 H new ATOM 461 N GLY A 32 -8.757 3.586 -4.805 1.00 0.00 N ATOM 462 CA GLY A 32 -8.404 2.308 -5.488 1.00 0.00 C ATOM 463 C GLY A 32 -7.577 1.433 -4.547 1.00 0.00 C ATOM 464 O GLY A 32 -6.363 1.460 -4.566 1.00 0.00 O ATOM 0 H GLY A 32 -7.965 4.166 -4.528 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -9.310 1.782 -5.787 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -7.840 2.514 -6.398 1.00 0.00 H new ATOM 468 N GLY A 33 -8.222 0.653 -3.723 1.00 0.00 N ATOM 469 CA GLY A 33 -7.467 -0.223 -2.786 1.00 0.00 C ATOM 470 C GLY A 33 -7.524 -1.669 -3.276 1.00 0.00 C ATOM 471 O GLY A 33 -8.537 -2.333 -3.180 1.00 0.00 O ATOM 0 H GLY A 33 -9.238 0.585 -3.659 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -6.431 0.108 -2.718 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -7.891 -0.151 -1.784 1.00 0.00 H new ATOM 475 N HIS A 34 -6.438 -2.157 -3.802 1.00 0.00 N ATOM 476 CA HIS A 34 -6.406 -3.560 -4.307 1.00 0.00 C ATOM 477 C HIS A 34 -5.031 -4.181 -4.048 1.00 0.00 C ATOM 478 O HIS A 34 -4.104 -3.510 -3.638 1.00 0.00 O ATOM 479 CB HIS A 34 -6.667 -3.440 -5.808 1.00 0.00 C ATOM 480 CG HIS A 34 -5.817 -2.336 -6.378 1.00 0.00 C ATOM 481 ND1 HIS A 34 -4.446 -2.461 -6.534 1.00 0.00 N ATOM 482 CD2 HIS A 34 -6.132 -1.077 -6.825 1.00 0.00 C ATOM 483 CE1 HIS A 34 -3.990 -1.306 -7.053 1.00 0.00 C ATOM 484 NE2 HIS A 34 -4.977 -0.428 -7.251 1.00 0.00 N ATOM 0 H HIS A 34 -5.564 -1.642 -3.906 1.00 0.00 H new ATOM 0 HA HIS A 34 -7.140 -4.198 -3.814 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -6.438 -4.383 -6.304 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -7.722 -3.232 -5.989 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -7.126 -0.654 -6.843 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -2.952 -1.113 -7.282 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -4.901 0.515 -7.632 1.00 0.00 H new ATOM 492 N CYS A 35 -4.889 -5.457 -4.284 1.00 0.00 N ATOM 493 CA CYS A 35 -3.571 -6.114 -4.050 1.00 0.00 C ATOM 494 C CYS A 35 -2.815 -6.269 -5.373 1.00 0.00 C ATOM 495 O CYS A 35 -3.312 -6.842 -6.323 1.00 0.00 O ATOM 496 CB CYS A 35 -3.906 -7.483 -3.455 1.00 0.00 C ATOM 497 SG CYS A 35 -2.406 -8.493 -3.387 1.00 0.00 S ATOM 0 H CYS A 35 -5.627 -6.072 -4.628 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.932 -5.531 -3.387 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -4.324 -7.365 -2.455 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.664 -7.979 -4.061 1.00 0.00 H new ATOM 502 N TYR A 36 -1.617 -5.757 -5.441 1.00 0.00 N ATOM 503 CA TYR A 36 -0.825 -5.867 -6.700 1.00 0.00 C ATOM 504 C TYR A 36 0.663 -6.025 -6.369 1.00 0.00 C ATOM 505 O TYR A 36 1.175 -5.397 -5.465 1.00 0.00 O ATOM 506 CB TYR A 36 -1.076 -4.550 -7.436 1.00 0.00 C ATOM 507 CG TYR A 36 -1.677 -4.831 -8.794 1.00 0.00 C ATOM 508 CD1 TYR A 36 -0.844 -5.099 -9.887 1.00 0.00 C ATOM 509 CD2 TYR A 36 -3.067 -4.821 -8.960 1.00 0.00 C ATOM 510 CE1 TYR A 36 -1.401 -5.356 -11.145 1.00 0.00 C ATOM 511 CE2 TYR A 36 -3.624 -5.078 -10.219 1.00 0.00 C ATOM 512 CZ TYR A 36 -2.791 -5.346 -11.311 1.00 0.00 C ATOM 513 OH TYR A 36 -3.339 -5.598 -12.552 1.00 0.00 O ATOM 0 H TYR A 36 -1.151 -5.266 -4.678 1.00 0.00 H new ATOM 0 HA TYR A 36 -1.111 -6.730 -7.301 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -1.748 -3.919 -6.854 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -0.141 -4.001 -7.548 1.00 0.00 H new ATOM 0 HD1 TYR A 36 0.228 -5.107 -9.759 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -3.710 -4.615 -8.117 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -0.758 -5.562 -11.988 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -4.696 -5.069 -10.347 1.00 0.00 H new ATOM 0 HH TYR A 36 -4.316 -5.554 -12.493 1.00 0.00 H new ATOM 523 N ALA A 37 1.360 -6.860 -7.090 1.00 0.00 N ATOM 524 CA ALA A 37 2.811 -7.054 -6.809 1.00 0.00 C ATOM 525 C ALA A 37 3.002 -7.628 -5.403 1.00 0.00 C ATOM 526 O ALA A 37 3.949 -7.305 -4.714 1.00 0.00 O ATOM 527 CB ALA A 37 3.425 -5.657 -6.901 1.00 0.00 C ATOM 0 H ALA A 37 0.988 -7.416 -7.860 1.00 0.00 H new ATOM 0 HA ALA A 37 3.276 -7.750 -7.506 1.00 0.00 H new ATOM 0 HB1 ALA A 37 4.496 -5.717 -6.706 1.00 0.00 H new ATOM 0 HB2 ALA A 37 3.260 -5.252 -7.900 1.00 0.00 H new ATOM 0 HB3 ALA A 37 2.957 -5.005 -6.164 1.00 0.00 H new ATOM 533 N MET A 38 2.109 -8.477 -4.975 1.00 0.00 N ATOM 534 CA MET A 38 2.237 -9.073 -3.614 1.00 0.00 C ATOM 535 C MET A 38 2.272 -7.968 -2.553 1.00 0.00 C ATOM 536 O MET A 38 2.662 -8.189 -1.423 1.00 0.00 O ATOM 537 CB MET A 38 3.560 -9.839 -3.641 1.00 0.00 C ATOM 538 CG MET A 38 3.527 -10.876 -4.765 1.00 0.00 C ATOM 539 SD MET A 38 3.071 -12.492 -4.087 1.00 0.00 S ATOM 540 CE MET A 38 3.478 -13.474 -5.551 1.00 0.00 C ATOM 0 H MET A 38 1.296 -8.784 -5.508 1.00 0.00 H new ATOM 0 HA MET A 38 1.397 -9.722 -3.365 1.00 0.00 H new ATOM 0 HB2 MET A 38 4.389 -9.148 -3.794 1.00 0.00 H new ATOM 0 HB3 MET A 38 3.727 -10.331 -2.683 1.00 0.00 H new ATOM 0 HG2 MET A 38 2.810 -10.576 -5.530 1.00 0.00 H new ATOM 0 HG3 MET A 38 4.502 -10.935 -5.248 1.00 0.00 H new ATOM 0 HE1 MET A 38 3.270 -14.526 -5.353 1.00 0.00 H new ATOM 0 HE2 MET A 38 2.875 -13.137 -6.394 1.00 0.00 H new ATOM 0 HE3 MET A 38 4.535 -13.352 -5.789 1.00 0.00 H new ATOM 550 N SER A 39 1.864 -6.779 -2.907 1.00 0.00 N ATOM 551 CA SER A 39 1.870 -5.661 -1.919 1.00 0.00 C ATOM 552 C SER A 39 0.551 -4.886 -1.995 1.00 0.00 C ATOM 553 O SER A 39 -0.005 -4.691 -3.057 1.00 0.00 O ATOM 554 CB SER A 39 3.042 -4.772 -2.335 1.00 0.00 C ATOM 555 OG SER A 39 4.117 -5.589 -2.779 1.00 0.00 O ATOM 0 H SER A 39 1.527 -6.533 -3.838 1.00 0.00 H new ATOM 0 HA SER A 39 1.973 -6.014 -0.893 1.00 0.00 H new ATOM 0 HB2 SER A 39 2.734 -4.093 -3.130 1.00 0.00 H new ATOM 0 HB3 SER A 39 3.362 -4.155 -1.495 1.00 0.00 H new ATOM 0 HG SER A 39 3.970 -5.844 -3.714 1.00 0.00 H new ATOM 561 N CYS A 40 0.045 -4.444 -0.876 1.00 0.00 N ATOM 562 CA CYS A 40 -1.238 -3.686 -0.887 1.00 0.00 C ATOM 563 C CYS A 40 -1.039 -2.317 -1.542 1.00 0.00 C ATOM 564 O CYS A 40 0.036 -1.753 -1.510 1.00 0.00 O ATOM 565 CB CYS A 40 -1.617 -3.529 0.585 1.00 0.00 C ATOM 566 SG CYS A 40 -3.377 -3.129 0.716 1.00 0.00 S ATOM 0 H CYS A 40 0.464 -4.575 0.045 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.015 -4.197 -1.455 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.401 -4.450 1.127 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.019 -2.741 1.043 1.00 0.00 H new ATOM 571 N TYR A 41 -2.069 -1.782 -2.140 1.00 0.00 N ATOM 572 CA TYR A 41 -1.939 -0.452 -2.801 1.00 0.00 C ATOM 573 C TYR A 41 -3.261 0.314 -2.712 1.00 0.00 C ATOM 574 O TYR A 41 -4.328 -0.267 -2.740 1.00 0.00 O ATOM 575 CB TYR A 41 -1.606 -0.771 -4.259 1.00 0.00 C ATOM 576 CG TYR A 41 -1.368 0.511 -5.019 1.00 0.00 C ATOM 577 CD1 TYR A 41 -0.095 1.093 -5.028 1.00 0.00 C ATOM 578 CD2 TYR A 41 -2.418 1.116 -5.721 1.00 0.00 C ATOM 579 CE1 TYR A 41 0.128 2.278 -5.737 1.00 0.00 C ATOM 580 CE2 TYR A 41 -2.195 2.302 -6.430 1.00 0.00 C ATOM 581 CZ TYR A 41 -0.921 2.883 -6.438 1.00 0.00 C ATOM 582 OH TYR A 41 -0.700 4.052 -7.139 1.00 0.00 O ATOM 0 H TYR A 41 -2.994 -2.208 -2.199 1.00 0.00 H new ATOM 0 HA TYR A 41 -1.178 0.171 -2.332 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -0.721 -1.405 -4.310 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -2.424 -1.329 -4.715 1.00 0.00 H new ATOM 0 HD1 TYR A 41 0.715 0.627 -4.487 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -3.400 0.667 -5.715 1.00 0.00 H new ATOM 0 HE1 TYR A 41 1.111 2.726 -5.743 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -3.005 2.769 -6.971 1.00 0.00 H new ATOM 0 HH TYR A 41 -1.357 4.129 -7.862 1.00 0.00 H new ATOM 592 N CYS A 42 -3.202 1.614 -2.612 1.00 0.00 N ATOM 593 CA CYS A 42 -4.461 2.410 -2.530 1.00 0.00 C ATOM 594 C CYS A 42 -4.386 3.613 -3.473 1.00 0.00 C ATOM 595 O CYS A 42 -3.352 4.239 -3.618 1.00 0.00 O ATOM 596 CB CYS A 42 -4.564 2.873 -1.074 1.00 0.00 C ATOM 597 SG CYS A 42 -4.214 1.483 0.031 1.00 0.00 S ATOM 0 H CYS A 42 -2.340 2.158 -2.584 1.00 0.00 H new ATOM 0 HA CYS A 42 -5.332 1.825 -2.825 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -3.860 3.684 -0.889 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -5.561 3.266 -0.876 1.00 0.00 H new ATOM 602 N GLU A 43 -5.475 3.939 -4.114 1.00 0.00 N ATOM 603 CA GLU A 43 -5.476 5.100 -5.051 1.00 0.00 C ATOM 604 C GLU A 43 -6.184 6.296 -4.407 1.00 0.00 C ATOM 605 O GLU A 43 -7.395 6.392 -4.417 1.00 0.00 O ATOM 606 CB GLU A 43 -6.252 4.615 -6.277 1.00 0.00 C ATOM 607 CG GLU A 43 -5.740 5.334 -7.528 1.00 0.00 C ATOM 608 CD GLU A 43 -5.690 4.350 -8.698 1.00 0.00 C ATOM 609 OE1 GLU A 43 -4.792 3.526 -8.716 1.00 0.00 O ATOM 610 OE2 GLU A 43 -6.553 4.437 -9.557 1.00 0.00 O ATOM 0 H GLU A 43 -6.367 3.451 -4.029 1.00 0.00 H new ATOM 0 HA GLU A 43 -4.468 5.427 -5.308 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -6.134 3.537 -6.391 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -7.317 4.807 -6.145 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -6.393 6.172 -7.772 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -4.748 5.746 -7.343 1.00 0.00 H new ATOM 617 N GLY A 44 -5.436 7.208 -3.847 1.00 0.00 N ATOM 618 CA GLY A 44 -6.066 8.396 -3.205 1.00 0.00 C ATOM 619 C GLY A 44 -5.601 8.509 -1.749 1.00 0.00 C ATOM 620 O GLY A 44 -6.264 9.103 -0.922 1.00 0.00 O ATOM 0 H GLY A 44 -4.417 7.181 -3.807 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -5.800 9.300 -3.752 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -7.152 8.308 -3.244 1.00 0.00 H new ATOM 624 N LEU A 45 -4.466 7.950 -1.429 1.00 0.00 N ATOM 625 CA LEU A 45 -3.961 8.033 -0.029 1.00 0.00 C ATOM 626 C LEU A 45 -3.691 9.492 0.344 1.00 0.00 C ATOM 627 O LEU A 45 -3.667 10.355 -0.511 1.00 0.00 O ATOM 628 CB LEU A 45 -2.658 7.234 -0.033 1.00 0.00 C ATOM 629 CG LEU A 45 -2.977 5.739 -0.026 1.00 0.00 C ATOM 630 CD1 LEU A 45 -1.830 4.968 -0.681 1.00 0.00 C ATOM 631 CD2 LEU A 45 -3.154 5.266 1.418 1.00 0.00 C ATOM 0 H LEU A 45 -3.866 7.439 -2.077 1.00 0.00 H new ATOM 0 HA LEU A 45 -4.677 7.644 0.695 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -2.067 7.486 -0.913 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -2.058 7.493 0.839 1.00 0.00 H new ATOM 0 HG LEU A 45 -3.896 5.559 -0.583 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -2.058 3.902 -0.676 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -1.704 5.307 -1.709 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -0.909 5.145 -0.126 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -3.382 4.200 1.426 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -2.234 5.445 1.975 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -3.972 5.815 1.883 1.00 0.00 H new ATOM 643 N PRO A 46 -3.495 9.718 1.613 1.00 0.00 N ATOM 644 CA PRO A 46 -3.219 11.088 2.101 1.00 0.00 C ATOM 645 C PRO A 46 -1.794 11.504 1.728 1.00 0.00 C ATOM 646 O PRO A 46 -0.891 10.692 1.684 1.00 0.00 O ATOM 647 CB PRO A 46 -3.381 10.970 3.613 1.00 0.00 C ATOM 648 CG PRO A 46 -3.123 9.528 3.922 1.00 0.00 C ATOM 649 CD PRO A 46 -3.510 8.733 2.700 1.00 0.00 C ATOM 0 HA PRO A 46 -3.877 11.842 1.670 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -2.677 11.617 4.136 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -4.382 11.267 3.927 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -2.073 9.369 4.167 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -3.704 9.210 4.788 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -2.806 7.922 2.513 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -4.495 8.280 2.814 1.00 0.00 H new ATOM 657 N GLU A 47 -1.587 12.760 1.453 1.00 0.00 N ATOM 658 CA GLU A 47 -0.221 13.226 1.076 1.00 0.00 C ATOM 659 C GLU A 47 0.786 12.890 2.180 1.00 0.00 C ATOM 660 O GLU A 47 1.981 12.888 1.959 1.00 0.00 O ATOM 661 CB GLU A 47 -0.354 14.740 0.915 1.00 0.00 C ATOM 662 CG GLU A 47 0.850 15.281 0.139 1.00 0.00 C ATOM 663 CD GLU A 47 1.428 16.490 0.875 1.00 0.00 C ATOM 664 OE1 GLU A 47 0.671 17.404 1.160 1.00 0.00 O ATOM 665 OE2 GLU A 47 2.619 16.483 1.142 1.00 0.00 O ATOM 0 H GLU A 47 -2.303 13.486 1.472 1.00 0.00 H new ATOM 0 HA GLU A 47 0.141 12.746 0.167 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -1.277 14.980 0.388 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -0.413 15.216 1.894 1.00 0.00 H new ATOM 0 HG2 GLU A 47 1.610 14.506 0.038 1.00 0.00 H new ATOM 0 HG3 GLU A 47 0.549 15.565 -0.869 1.00 0.00 H new ATOM 672 N ASN A 48 0.319 12.608 3.367 1.00 0.00 N ATOM 673 CA ASN A 48 1.265 12.276 4.475 1.00 0.00 C ATOM 674 C ASN A 48 1.178 10.791 4.834 1.00 0.00 C ATOM 675 O ASN A 48 1.619 10.373 5.885 1.00 0.00 O ATOM 676 CB ASN A 48 0.833 13.139 5.665 1.00 0.00 C ATOM 677 CG ASN A 48 -0.692 13.155 5.775 1.00 0.00 C ATOM 678 OD1 ASN A 48 -1.336 12.030 5.931 1.00 0.00 O flip ATOM 679 ND2 ASN A 48 -1.305 14.203 5.722 1.00 0.00 N flip ATOM 0 H ASN A 48 -0.670 12.593 3.618 1.00 0.00 H new ATOM 0 HA ASN A 48 2.298 12.473 4.188 1.00 0.00 H new ATOM 0 HB2 ASN A 48 1.268 12.748 6.585 1.00 0.00 H new ATOM 0 HB3 ASN A 48 1.207 14.155 5.542 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -0.802 15.082 5.600 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -2.322 14.203 5.799 1.00 0.00 H new ATOM 686 N ALA A 49 0.619 9.988 3.971 1.00 0.00 N ATOM 687 CA ALA A 49 0.517 8.532 4.276 1.00 0.00 C ATOM 688 C ALA A 49 1.907 7.892 4.239 1.00 0.00 C ATOM 689 O ALA A 49 2.821 8.405 3.624 1.00 0.00 O ATOM 690 CB ALA A 49 -0.369 7.951 3.175 1.00 0.00 C ATOM 0 H ALA A 49 0.230 10.274 3.073 1.00 0.00 H new ATOM 0 HA ALA A 49 0.103 8.346 5.267 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -0.490 6.879 3.333 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -1.346 8.434 3.201 1.00 0.00 H new ATOM 0 HB3 ALA A 49 0.096 8.124 2.204 1.00 0.00 H new ATOM 696 N LYS A 50 2.073 6.776 4.894 1.00 0.00 N ATOM 697 CA LYS A 50 3.406 6.106 4.896 1.00 0.00 C ATOM 698 C LYS A 50 3.428 4.972 3.870 1.00 0.00 C ATOM 699 O LYS A 50 3.015 3.864 4.149 1.00 0.00 O ATOM 700 CB LYS A 50 3.570 5.547 6.309 1.00 0.00 C ATOM 701 CG LYS A 50 5.056 5.494 6.668 1.00 0.00 C ATOM 702 CD LYS A 50 5.301 6.301 7.944 1.00 0.00 C ATOM 703 CE LYS A 50 6.347 5.590 8.803 1.00 0.00 C ATOM 704 NZ LYS A 50 7.617 5.713 8.037 1.00 0.00 N ATOM 0 H LYS A 50 1.346 6.299 5.427 1.00 0.00 H new ATOM 0 HA LYS A 50 4.211 6.792 4.633 1.00 0.00 H new ATOM 0 HB2 LYS A 50 3.035 6.172 7.023 1.00 0.00 H new ATOM 0 HB3 LYS A 50 3.135 4.550 6.370 1.00 0.00 H new ATOM 0 HG2 LYS A 50 5.369 4.460 6.813 1.00 0.00 H new ATOM 0 HG3 LYS A 50 5.653 5.897 5.850 1.00 0.00 H new ATOM 0 HD2 LYS A 50 5.643 7.305 7.692 1.00 0.00 H new ATOM 0 HD3 LYS A 50 4.371 6.411 8.502 1.00 0.00 H new ATOM 0 HE2 LYS A 50 6.432 6.053 9.786 1.00 0.00 H new ATOM 0 HE3 LYS A 50 6.082 4.545 8.964 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 8.423 5.533 8.670 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 7.624 5.019 7.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 7.693 6.673 7.643 1.00 0.00 H new ATOM 718 N VAL A 51 3.906 5.236 2.686 1.00 0.00 N ATOM 719 CA VAL A 51 3.949 4.165 1.650 1.00 0.00 C ATOM 720 C VAL A 51 5.306 4.156 0.944 1.00 0.00 C ATOM 721 O VAL A 51 6.100 5.065 1.088 1.00 0.00 O ATOM 722 CB VAL A 51 2.843 4.522 0.655 1.00 0.00 C ATOM 723 CG1 VAL A 51 1.486 4.520 1.361 1.00 0.00 C ATOM 724 CG2 VAL A 51 3.114 5.912 0.078 1.00 0.00 C ATOM 0 H VAL A 51 4.268 6.143 2.391 1.00 0.00 H new ATOM 0 HA VAL A 51 3.807 3.176 2.086 1.00 0.00 H new ATOM 0 HB VAL A 51 2.829 3.785 -0.148 1.00 0.00 H new ATOM 0 HG11 VAL A 51 0.704 4.775 0.646 1.00 0.00 H new ATOM 0 HG12 VAL A 51 1.292 3.530 1.773 1.00 0.00 H new ATOM 0 HG13 VAL A 51 1.494 5.254 2.167 1.00 0.00 H new ATOM 0 HG21 VAL A 51 2.328 6.171 -0.632 1.00 0.00 H new ATOM 0 HG22 VAL A 51 3.129 6.644 0.885 1.00 0.00 H new ATOM 0 HG23 VAL A 51 4.078 5.913 -0.431 1.00 0.00 H new ATOM 734 N SER A 52 5.572 3.138 0.172 1.00 0.00 N ATOM 735 CA SER A 52 6.871 3.071 -0.555 1.00 0.00 C ATOM 736 C SER A 52 6.794 3.912 -1.829 1.00 0.00 C ATOM 737 O SER A 52 5.765 3.991 -2.470 1.00 0.00 O ATOM 738 CB SER A 52 7.059 1.594 -0.896 1.00 0.00 C ATOM 739 OG SER A 52 7.875 1.481 -2.055 1.00 0.00 O ATOM 0 H SER A 52 4.945 2.349 0.013 1.00 0.00 H new ATOM 0 HA SER A 52 7.701 3.457 0.036 1.00 0.00 H new ATOM 0 HB2 SER A 52 7.522 1.071 -0.059 1.00 0.00 H new ATOM 0 HB3 SER A 52 6.092 1.123 -1.071 1.00 0.00 H new ATOM 0 HG SER A 52 8.499 0.733 -1.944 1.00 0.00 H new