USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 330 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 NoAdj-H: A 16 HIS HD1 : A 16 HIS ND1 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 131:sc= 0.0121 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 43:sc= 0.795 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN :FLIP amide:sc= -0.388! F(o=-0.95,f=-0.39!) USER MOD Single : A 10 HIS : no HD1:sc= -0.158 K(o=-0.16,f=-2.4) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -3.47! C(o=-3.5!,f=-6.6!) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 CYS SG : rot 180:sc= 0.0287 USER MOD Single : A 33 LYS NZ :NH3+ -160:sc= -0.0411 (180deg=-0.277) USER MOD Single : A 39 THR OG1 : rot 105:sc= 0.292 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 48 SER OG : rot 180:sc= -0.0301 USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 15.669 -0.924 27.175 1.00 0.00 N ATOM 2 CA GLY A 1 14.880 -1.215 25.993 1.00 0.00 C ATOM 3 C GLY A 1 14.765 -2.702 25.724 1.00 0.00 C ATOM 4 O GLY A 1 15.711 -3.456 25.954 1.00 0.00 O ATOM 0 H1 GLY A 1 16.377 -0.197 26.949 1.00 0.00 H new ATOM 0 H2 GLY A 1 15.046 -0.577 27.932 1.00 0.00 H new ATOM 0 H3 GLY A 1 16.150 -1.789 27.493 1.00 0.00 H new ATOM 0 HA2 GLY A 1 13.882 -0.792 26.113 1.00 0.00 H new ATOM 0 HA3 GLY A 1 15.331 -0.727 25.129 1.00 0.00 H new ATOM 8 N SER A 2 13.605 -3.127 25.235 1.00 0.00 N ATOM 9 CA SER A 2 13.369 -4.536 24.940 1.00 0.00 C ATOM 10 C SER A 2 14.319 -5.029 23.851 1.00 0.00 C ATOM 11 O SER A 2 14.808 -4.245 23.037 1.00 0.00 O ATOM 12 CB SER A 2 11.919 -4.750 24.502 1.00 0.00 C ATOM 13 OG SER A 2 11.724 -4.337 23.161 1.00 0.00 O ATOM 0 H SER A 2 12.813 -2.516 25.034 1.00 0.00 H new ATOM 0 HA SER A 2 13.556 -5.109 25.848 1.00 0.00 H new ATOM 0 HB2 SER A 2 11.657 -5.803 24.603 1.00 0.00 H new ATOM 0 HB3 SER A 2 11.252 -4.191 25.158 1.00 0.00 H new ATOM 0 HG SER A 2 10.790 -4.486 22.905 1.00 0.00 H new ATOM 19 N SER A 3 14.575 -6.333 23.845 1.00 0.00 N ATOM 20 CA SER A 3 15.469 -6.932 22.861 1.00 0.00 C ATOM 21 C SER A 3 15.019 -6.594 21.443 1.00 0.00 C ATOM 22 O SER A 3 14.085 -7.197 20.917 1.00 0.00 O ATOM 23 CB SER A 3 15.521 -8.449 23.045 1.00 0.00 C ATOM 24 OG SER A 3 15.830 -8.790 24.386 1.00 0.00 O ATOM 0 H SER A 3 14.176 -6.995 24.510 1.00 0.00 H new ATOM 0 HA SER A 3 16.467 -6.521 23.014 1.00 0.00 H new ATOM 0 HB2 SER A 3 14.561 -8.885 22.767 1.00 0.00 H new ATOM 0 HB3 SER A 3 16.270 -8.874 22.377 1.00 0.00 H new ATOM 0 HG SER A 3 15.856 -9.765 24.478 1.00 0.00 H new ATOM 30 N GLY A 4 15.692 -5.625 20.830 1.00 0.00 N ATOM 31 CA GLY A 4 15.347 -5.224 19.478 1.00 0.00 C ATOM 32 C GLY A 4 14.172 -4.268 19.439 1.00 0.00 C ATOM 33 O GLY A 4 13.097 -4.574 19.955 1.00 0.00 O ATOM 0 H GLY A 4 16.469 -5.111 21.245 1.00 0.00 H new ATOM 0 HA2 GLY A 4 16.211 -4.752 19.011 1.00 0.00 H new ATOM 0 HA3 GLY A 4 15.110 -6.110 18.889 1.00 0.00 H new ATOM 37 N SER A 5 14.376 -3.106 18.827 1.00 0.00 N ATOM 38 CA SER A 5 13.326 -2.100 18.728 1.00 0.00 C ATOM 39 C SER A 5 12.288 -2.498 17.682 1.00 0.00 C ATOM 40 O SER A 5 12.522 -2.376 16.480 1.00 0.00 O ATOM 41 CB SER A 5 13.926 -0.738 18.371 1.00 0.00 C ATOM 42 OG SER A 5 14.630 -0.797 17.143 1.00 0.00 O ATOM 0 H SER A 5 15.259 -2.838 18.392 1.00 0.00 H new ATOM 0 HA SER A 5 12.833 -2.030 19.698 1.00 0.00 H new ATOM 0 HB2 SER A 5 13.132 0.006 18.303 1.00 0.00 H new ATOM 0 HB3 SER A 5 14.599 -0.414 19.165 1.00 0.00 H new ATOM 0 HG SER A 5 14.114 -1.322 16.495 1.00 0.00 H new ATOM 48 N SER A 6 11.140 -2.977 18.151 1.00 0.00 N ATOM 49 CA SER A 6 10.066 -3.398 17.257 1.00 0.00 C ATOM 50 C SER A 6 9.082 -2.257 17.015 1.00 0.00 C ATOM 51 O SER A 6 8.120 -2.084 17.762 1.00 0.00 O ATOM 52 CB SER A 6 9.331 -4.605 17.844 1.00 0.00 C ATOM 53 OG SER A 6 9.931 -5.819 17.426 1.00 0.00 O ATOM 0 H SER A 6 10.929 -3.083 19.143 1.00 0.00 H new ATOM 0 HA SER A 6 10.510 -3.680 16.302 1.00 0.00 H new ATOM 0 HB2 SER A 6 9.340 -4.547 18.932 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.287 -4.586 17.533 1.00 0.00 H new ATOM 0 HG SER A 6 9.445 -6.575 17.815 1.00 0.00 H new ATOM 59 N GLY A 7 9.332 -1.482 15.965 1.00 0.00 N ATOM 60 CA GLY A 7 8.460 -0.367 15.642 1.00 0.00 C ATOM 61 C GLY A 7 7.133 -0.818 15.065 1.00 0.00 C ATOM 62 O GLY A 7 6.544 -1.792 15.532 1.00 0.00 O ATOM 0 H GLY A 7 10.122 -1.606 15.332 1.00 0.00 H new ATOM 0 HA2 GLY A 7 8.280 0.222 16.541 1.00 0.00 H new ATOM 0 HA3 GLY A 7 8.960 0.287 14.927 1.00 0.00 H new ATOM 66 N ASN A 8 6.659 -0.106 14.049 1.00 0.00 N ATOM 67 CA ASN A 8 5.391 -0.436 13.409 1.00 0.00 C ATOM 68 C ASN A 8 5.613 -0.931 11.982 1.00 0.00 C ATOM 69 O ASN A 8 5.461 -0.189 11.011 1.00 0.00 O ATOM 70 CB ASN A 8 4.467 0.783 13.399 1.00 0.00 C ATOM 71 CG ASN A 8 3.191 0.535 12.618 1.00 0.00 C ATOM 72 OD1 ASN A 8 2.128 0.166 13.323 1.00 0.00 O flip ATOM 73 ND2 ASN A 8 3.161 0.676 11.396 1.00 0.00 N flip ATOM 0 H ASN A 8 7.134 0.704 13.651 1.00 0.00 H new ATOM 0 HA ASN A 8 4.921 -1.235 13.983 1.00 0.00 H new ATOM 0 HB2 ASN A 8 4.215 1.053 14.425 1.00 0.00 H new ATOM 0 HB3 ASN A 8 4.995 1.632 12.966 1.00 0.00 H new ATOM 0 HD21 ASN A 8 4.002 0.961 10.895 1.00 0.00 H new ATOM 0 HD22 ASN A 8 2.295 0.508 10.884 1.00 0.00 H new ATOM 80 N PRO A 9 5.983 -2.214 11.851 1.00 0.00 N ATOM 81 CA PRO A 9 6.233 -2.836 10.548 1.00 0.00 C ATOM 82 C PRO A 9 4.955 -3.020 9.738 1.00 0.00 C ATOM 83 O PRO A 9 4.115 -3.858 10.067 1.00 0.00 O ATOM 84 CB PRO A 9 6.835 -4.195 10.914 1.00 0.00 C ATOM 85 CG PRO A 9 6.310 -4.486 12.278 1.00 0.00 C ATOM 86 CD PRO A 9 6.184 -3.155 12.966 1.00 0.00 C ATOM 0 HA PRO A 9 6.880 -2.222 9.921 1.00 0.00 H new ATOM 0 HB2 PRO A 9 6.537 -4.965 10.202 1.00 0.00 H new ATOM 0 HB3 PRO A 9 7.924 -4.160 10.908 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.345 -4.991 12.225 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.985 -5.145 12.824 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.345 -3.140 13.661 1.00 0.00 H new ATOM 0 HD3 PRO A 9 7.078 -2.913 13.540 1.00 0.00 H new ATOM 94 N HIS A 10 4.814 -2.232 8.677 1.00 0.00 N ATOM 95 CA HIS A 10 3.637 -2.308 7.818 1.00 0.00 C ATOM 96 C HIS A 10 3.710 -3.529 6.905 1.00 0.00 C ATOM 97 O HIS A 10 4.790 -3.924 6.465 1.00 0.00 O ATOM 98 CB HIS A 10 3.508 -1.036 6.980 1.00 0.00 C ATOM 99 CG HIS A 10 4.564 -0.902 5.928 1.00 0.00 C ATOM 100 ND1 HIS A 10 4.420 -1.398 4.649 1.00 0.00 N ATOM 101 CD2 HIS A 10 5.786 -0.322 5.969 1.00 0.00 C ATOM 102 CE1 HIS A 10 5.508 -1.131 3.950 1.00 0.00 C ATOM 103 NE2 HIS A 10 6.353 -0.478 4.727 1.00 0.00 N ATOM 0 H HIS A 10 5.500 -1.533 8.391 1.00 0.00 H new ATOM 0 HA HIS A 10 2.758 -2.404 8.455 1.00 0.00 H new ATOM 0 HB2 HIS A 10 2.528 -1.023 6.503 1.00 0.00 H new ATOM 0 HB3 HIS A 10 3.553 -0.170 7.640 1.00 0.00 H new ATOM 0 HD2 HIS A 10 6.233 0.172 6.820 1.00 0.00 H new ATOM 0 HE1 HIS A 10 5.678 -1.401 2.918 1.00 0.00 H new ATOM 0 HE2 HIS A 10 7.276 -0.144 4.450 1.00 0.00 H new ATOM 111 N LEU A 11 2.554 -4.120 6.625 1.00 0.00 N ATOM 112 CA LEU A 11 2.486 -5.296 5.765 1.00 0.00 C ATOM 113 C LEU A 11 1.159 -5.346 5.014 1.00 0.00 C ATOM 114 O LEU A 11 0.093 -5.157 5.602 1.00 0.00 O ATOM 115 CB LEU A 11 2.664 -6.570 6.594 1.00 0.00 C ATOM 116 CG LEU A 11 1.927 -7.810 6.086 1.00 0.00 C ATOM 117 CD1 LEU A 11 2.703 -9.072 6.429 1.00 0.00 C ATOM 118 CD2 LEU A 11 0.522 -7.870 6.668 1.00 0.00 C ATOM 0 H LEU A 11 1.652 -3.804 6.981 1.00 0.00 H new ATOM 0 HA LEU A 11 3.293 -5.229 5.035 1.00 0.00 H new ATOM 0 HB2 LEU A 11 3.728 -6.800 6.646 1.00 0.00 H new ATOM 0 HB3 LEU A 11 2.332 -6.366 7.612 1.00 0.00 H new ATOM 0 HG LEU A 11 1.847 -7.742 5.001 1.00 0.00 H new ATOM 0 HD11 LEU A 11 2.162 -9.943 6.059 1.00 0.00 H new ATOM 0 HD12 LEU A 11 3.688 -9.031 5.963 1.00 0.00 H new ATOM 0 HD13 LEU A 11 2.816 -9.147 7.511 1.00 0.00 H new ATOM 0 HD21 LEU A 11 0.012 -8.758 6.296 1.00 0.00 H new ATOM 0 HD22 LEU A 11 0.580 -7.914 7.756 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -0.034 -6.981 6.370 1.00 0.00 H new ATOM 130 N LEU A 12 1.231 -5.604 3.713 1.00 0.00 N ATOM 131 CA LEU A 12 0.035 -5.680 2.880 1.00 0.00 C ATOM 132 C LEU A 12 -0.703 -4.347 2.863 1.00 0.00 C ATOM 133 O LEU A 12 -1.915 -4.292 3.069 1.00 0.00 O ATOM 134 CB LEU A 12 -0.894 -6.784 3.390 1.00 0.00 C ATOM 135 CG LEU A 12 -0.367 -8.214 3.271 1.00 0.00 C ATOM 136 CD1 LEU A 12 -0.995 -9.105 4.332 1.00 0.00 C ATOM 137 CD2 LEU A 12 -0.636 -8.767 1.879 1.00 0.00 C ATOM 0 H LEU A 12 2.105 -5.764 3.212 1.00 0.00 H new ATOM 0 HA LEU A 12 0.345 -5.914 1.862 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -1.118 -6.587 4.438 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.836 -6.719 2.845 1.00 0.00 H new ATOM 0 HG LEU A 12 0.711 -8.198 3.432 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -0.608 -10.119 4.231 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -0.751 -8.720 5.322 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.077 -9.116 4.204 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -0.254 -9.786 1.812 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -1.709 -8.769 1.689 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.137 -8.143 1.137 1.00 0.00 H new ATOM 149 N VAL A 13 0.036 -3.270 2.612 1.00 0.00 N ATOM 150 CA VAL A 13 -0.547 -1.935 2.564 1.00 0.00 C ATOM 151 C VAL A 13 -0.694 -1.451 1.125 1.00 0.00 C ATOM 152 O VAL A 13 0.135 -1.757 0.268 1.00 0.00 O ATOM 153 CB VAL A 13 0.303 -0.921 3.352 1.00 0.00 C ATOM 154 CG1 VAL A 13 0.156 -1.148 4.848 1.00 0.00 C ATOM 155 CG2 VAL A 13 1.762 -1.011 2.931 1.00 0.00 C ATOM 0 H VAL A 13 1.041 -3.297 2.439 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.533 -2.004 3.024 1.00 0.00 H new ATOM 0 HB VAL A 13 -0.056 0.083 3.126 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.764 -0.422 5.388 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -0.889 -1.029 5.133 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.488 -2.156 5.097 1.00 0.00 H new ATOM 0 HG21 VAL A 13 2.349 -0.288 3.497 1.00 0.00 H new ATOM 0 HG22 VAL A 13 2.136 -2.016 3.127 1.00 0.00 H new ATOM 0 HG23 VAL A 13 1.848 -0.794 1.866 1.00 0.00 H new ATOM 165 N LYS A 14 -1.754 -0.693 0.867 1.00 0.00 N ATOM 166 CA LYS A 14 -2.010 -0.163 -0.467 1.00 0.00 C ATOM 167 C LYS A 14 -1.089 1.013 -0.771 1.00 0.00 C ATOM 168 O LYS A 14 -0.590 1.675 0.139 1.00 0.00 O ATOM 169 CB LYS A 14 -3.471 0.273 -0.593 1.00 0.00 C ATOM 170 CG LYS A 14 -4.421 -0.866 -0.918 1.00 0.00 C ATOM 171 CD LYS A 14 -4.891 -1.576 0.340 1.00 0.00 C ATOM 172 CE LYS A 14 -6.127 -0.912 0.927 1.00 0.00 C ATOM 173 NZ LYS A 14 -6.305 -1.247 2.367 1.00 0.00 N ATOM 0 H LYS A 14 -2.450 -0.432 1.565 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.810 -0.954 -1.190 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.784 0.740 0.341 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.549 1.033 -1.371 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.283 -0.478 -1.462 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.924 -1.579 -1.575 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.112 -2.618 0.110 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.091 -1.575 1.080 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -6.047 0.169 0.813 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -7.009 -1.228 0.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -7.158 -0.776 2.730 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -6.406 -2.277 2.474 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.475 -0.923 2.904 1.00 0.00 H new ATOM 187 N TYR A 15 -0.868 1.268 -2.056 1.00 0.00 N ATOM 188 CA TYR A 15 -0.005 2.364 -2.480 1.00 0.00 C ATOM 189 C TYR A 15 -0.483 2.954 -3.803 1.00 0.00 C ATOM 190 O TYR A 15 -1.446 2.471 -4.400 1.00 0.00 O ATOM 191 CB TYR A 15 1.440 1.880 -2.618 1.00 0.00 C ATOM 192 CG TYR A 15 1.603 0.726 -3.582 1.00 0.00 C ATOM 193 CD1 TYR A 15 1.596 0.936 -4.955 1.00 0.00 C ATOM 194 CD2 TYR A 15 1.763 -0.574 -3.119 1.00 0.00 C ATOM 195 CE1 TYR A 15 1.743 -0.115 -5.839 1.00 0.00 C ATOM 196 CE2 TYR A 15 1.912 -1.632 -3.996 1.00 0.00 C ATOM 197 CZ TYR A 15 1.901 -1.396 -5.355 1.00 0.00 C ATOM 198 OH TYR A 15 2.049 -2.447 -6.232 1.00 0.00 O ATOM 0 H TYR A 15 -1.275 0.731 -2.822 1.00 0.00 H new ATOM 0 HA TYR A 15 -0.050 3.142 -1.718 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.062 2.711 -2.950 1.00 0.00 H new ATOM 0 HB3 TYR A 15 1.808 1.578 -1.638 1.00 0.00 H new ATOM 0 HD1 TYR A 15 1.474 1.938 -5.338 1.00 0.00 H new ATOM 0 HD2 TYR A 15 1.771 -0.761 -2.055 1.00 0.00 H new ATOM 0 HE1 TYR A 15 1.734 0.066 -6.904 1.00 0.00 H new ATOM 0 HE2 TYR A 15 2.036 -2.637 -3.620 1.00 0.00 H new ATOM 0 HH TYR A 15 2.150 -3.282 -5.728 1.00 0.00 H new ATOM 208 N HIS A 16 0.197 4.001 -4.257 1.00 0.00 N ATOM 209 CA HIS A 16 -0.157 4.658 -5.510 1.00 0.00 C ATOM 210 C HIS A 16 0.890 4.381 -6.584 1.00 0.00 C ATOM 211 O HIS A 16 2.075 4.653 -6.394 1.00 0.00 O ATOM 212 CB HIS A 16 -0.299 6.166 -5.299 1.00 0.00 C ATOM 213 CG HIS A 16 -1.642 6.573 -4.772 1.00 0.00 C ATOM 214 ND1 HIS A 16 -2.815 6.373 -5.468 1.00 0.00 N ATOM 215 CD2 HIS A 16 -1.992 7.170 -3.608 1.00 0.00 C ATOM 216 CE1 HIS A 16 -3.830 6.831 -4.756 1.00 0.00 C ATOM 217 NE2 HIS A 16 -3.357 7.319 -3.623 1.00 0.00 N ATOM 0 H HIS A 16 0.997 4.413 -3.776 1.00 0.00 H new ATOM 0 HA HIS A 16 -1.112 4.254 -5.845 1.00 0.00 H new ATOM 0 HB2 HIS A 16 0.472 6.502 -4.605 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -0.119 6.676 -6.246 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -1.323 7.472 -2.816 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -4.869 6.810 -5.050 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -3.915 7.739 -2.880 1.00 0.00 H new ATOM 225 N SER A 17 0.445 3.835 -7.711 1.00 0.00 N ATOM 226 CA SER A 17 1.345 3.516 -8.814 1.00 0.00 C ATOM 227 C SER A 17 1.564 4.734 -9.706 1.00 0.00 C ATOM 228 O SER A 17 1.747 4.606 -10.916 1.00 0.00 O ATOM 229 CB SER A 17 0.781 2.358 -9.641 1.00 0.00 C ATOM 230 OG SER A 17 -0.485 2.690 -10.185 1.00 0.00 O ATOM 0 H SER A 17 -0.533 3.604 -7.885 1.00 0.00 H new ATOM 0 HA SER A 17 2.305 3.219 -8.393 1.00 0.00 H new ATOM 0 HB2 SER A 17 1.473 2.111 -10.446 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.690 1.470 -9.015 1.00 0.00 H new ATOM 0 HG SER A 17 -0.823 1.935 -10.710 1.00 0.00 H new ATOM 236 N GLY A 18 1.544 5.916 -9.099 1.00 0.00 N ATOM 237 CA GLY A 18 1.743 7.141 -9.852 1.00 0.00 C ATOM 238 C GLY A 18 2.025 8.332 -8.958 1.00 0.00 C ATOM 239 O GLY A 18 1.656 8.338 -7.783 1.00 0.00 O ATOM 0 H GLY A 18 1.394 6.048 -8.099 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.573 7.007 -10.546 1.00 0.00 H new ATOM 0 HA3 GLY A 18 0.856 7.343 -10.452 1.00 0.00 H new ATOM 243 N PHE A 19 2.682 9.344 -9.513 1.00 0.00 N ATOM 244 CA PHE A 19 3.017 10.545 -8.758 1.00 0.00 C ATOM 245 C PHE A 19 1.787 11.430 -8.570 1.00 0.00 C ATOM 246 O PHE A 19 0.686 11.079 -8.993 1.00 0.00 O ATOM 247 CB PHE A 19 4.120 11.331 -9.469 1.00 0.00 C ATOM 248 CG PHE A 19 5.260 10.471 -9.939 1.00 0.00 C ATOM 249 CD1 PHE A 19 6.103 9.857 -9.027 1.00 0.00 C ATOM 250 CD2 PHE A 19 5.487 10.278 -11.292 1.00 0.00 C ATOM 251 CE1 PHE A 19 7.153 9.068 -9.457 1.00 0.00 C ATOM 252 CE2 PHE A 19 6.534 9.489 -11.728 1.00 0.00 C ATOM 253 CZ PHE A 19 7.367 8.882 -10.809 1.00 0.00 C ATOM 0 H PHE A 19 2.993 9.356 -10.484 1.00 0.00 H new ATOM 0 HA PHE A 19 3.376 10.237 -7.776 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.691 11.851 -10.325 1.00 0.00 H new ATOM 0 HB3 PHE A 19 4.505 12.094 -8.793 1.00 0.00 H new ATOM 0 HD1 PHE A 19 5.938 9.996 -7.969 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.838 10.750 -12.015 1.00 0.00 H new ATOM 0 HE1 PHE A 19 7.806 8.597 -8.737 1.00 0.00 H new ATOM 0 HE2 PHE A 19 6.701 9.347 -12.786 1.00 0.00 H new ATOM 0 HZ PHE A 19 8.185 8.263 -11.147 1.00 0.00 H new ATOM 263 N PHE A 20 1.985 12.580 -7.934 1.00 0.00 N ATOM 264 CA PHE A 20 0.893 13.515 -7.688 1.00 0.00 C ATOM 265 C PHE A 20 1.266 14.920 -8.151 1.00 0.00 C ATOM 266 O PHE A 20 1.993 15.639 -7.464 1.00 0.00 O ATOM 267 CB PHE A 20 0.533 13.534 -6.201 1.00 0.00 C ATOM 268 CG PHE A 20 -0.619 14.439 -5.875 1.00 0.00 C ATOM 269 CD1 PHE A 20 -0.425 15.803 -5.725 1.00 0.00 C ATOM 270 CD2 PHE A 20 -1.898 13.928 -5.717 1.00 0.00 C ATOM 271 CE1 PHE A 20 -1.484 16.639 -5.423 1.00 0.00 C ATOM 272 CE2 PHE A 20 -2.960 14.758 -5.416 1.00 0.00 C ATOM 273 CZ PHE A 20 -2.753 16.116 -5.270 1.00 0.00 C ATOM 0 H PHE A 20 2.891 12.887 -7.580 1.00 0.00 H new ATOM 0 HA PHE A 20 0.027 13.181 -8.259 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.290 12.521 -5.881 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.405 13.849 -5.628 1.00 0.00 H new ATOM 0 HD1 PHE A 20 0.565 16.218 -5.845 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.066 12.867 -5.831 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -1.319 17.700 -5.307 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -3.951 14.346 -5.295 1.00 0.00 H new ATOM 0 HZ PHE A 20 -3.582 16.768 -5.037 1.00 0.00 H new ATOM 283 N VAL A 21 0.764 15.306 -9.319 1.00 0.00 N ATOM 284 CA VAL A 21 1.045 16.625 -9.874 1.00 0.00 C ATOM 285 C VAL A 21 -0.231 17.291 -10.378 1.00 0.00 C ATOM 286 O VAL A 21 -1.302 16.683 -10.381 1.00 0.00 O ATOM 287 CB VAL A 21 2.060 16.544 -11.030 1.00 0.00 C ATOM 288 CG1 VAL A 21 3.221 15.634 -10.658 1.00 0.00 C ATOM 289 CG2 VAL A 21 1.380 16.061 -12.302 1.00 0.00 C ATOM 0 H VAL A 21 0.160 14.724 -9.900 1.00 0.00 H new ATOM 0 HA VAL A 21 1.471 17.223 -9.069 1.00 0.00 H new ATOM 0 HB VAL A 21 2.457 17.543 -11.214 1.00 0.00 H new ATOM 0 HG11 VAL A 21 3.928 15.589 -11.487 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.723 16.027 -9.774 1.00 0.00 H new ATOM 0 HG13 VAL A 21 2.845 14.633 -10.447 1.00 0.00 H new ATOM 0 HG21 VAL A 21 2.111 16.010 -13.109 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.955 15.071 -12.134 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.586 16.755 -12.576 1.00 0.00 H new ATOM 299 N ASP A 22 -0.109 18.543 -10.804 1.00 0.00 N ATOM 300 CA ASP A 22 -1.252 19.293 -11.312 1.00 0.00 C ATOM 301 C ASP A 22 -2.466 19.112 -10.406 1.00 0.00 C ATOM 302 O ASP A 22 -3.584 18.912 -10.881 1.00 0.00 O ATOM 303 CB ASP A 22 -1.590 18.845 -12.735 1.00 0.00 C ATOM 304 CG ASP A 22 -2.298 19.925 -13.529 1.00 0.00 C ATOM 305 OD1 ASP A 22 -3.373 20.382 -13.084 1.00 0.00 O ATOM 306 OD2 ASP A 22 -1.777 20.314 -14.595 1.00 0.00 O ATOM 0 H ASP A 22 0.770 19.060 -10.808 1.00 0.00 H new ATOM 0 HA ASP A 22 -0.986 20.350 -11.326 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -0.673 18.561 -13.251 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -2.220 17.957 -12.693 1.00 0.00 H new ATOM 311 N GLY A 23 -2.239 19.184 -9.098 1.00 0.00 N ATOM 312 CA GLY A 23 -3.322 19.026 -8.146 1.00 0.00 C ATOM 313 C GLY A 23 -4.107 17.747 -8.368 1.00 0.00 C ATOM 314 O GLY A 23 -5.334 17.737 -8.269 1.00 0.00 O ATOM 0 H GLY A 23 -1.323 19.349 -8.681 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.916 19.029 -7.134 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.995 19.880 -8.221 1.00 0.00 H new ATOM 318 N LYS A 24 -3.398 16.666 -8.672 1.00 0.00 N ATOM 319 CA LYS A 24 -4.034 15.375 -8.910 1.00 0.00 C ATOM 320 C LYS A 24 -2.991 14.269 -9.034 1.00 0.00 C ATOM 321 O LYS A 24 -1.790 14.536 -9.072 1.00 0.00 O ATOM 322 CB LYS A 24 -4.889 15.431 -10.179 1.00 0.00 C ATOM 323 CG LYS A 24 -4.073 15.459 -11.460 1.00 0.00 C ATOM 324 CD LYS A 24 -4.941 15.200 -12.680 1.00 0.00 C ATOM 325 CE LYS A 24 -4.121 14.670 -13.846 1.00 0.00 C ATOM 326 NZ LYS A 24 -3.451 15.768 -14.597 1.00 0.00 N ATOM 0 H LYS A 24 -2.382 16.658 -8.760 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.675 15.151 -8.057 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -5.552 14.566 -10.199 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -5.522 16.317 -10.142 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -3.584 16.428 -11.560 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -3.285 14.708 -11.407 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -5.721 14.482 -12.427 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -5.440 16.123 -12.975 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -3.370 13.973 -13.475 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -4.769 14.111 -14.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -2.902 15.366 -15.384 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -4.169 16.420 -14.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -2.813 16.286 -13.959 1.00 0.00 H new ATOM 340 N PHE A 25 -3.458 13.026 -9.099 1.00 0.00 N ATOM 341 CA PHE A 25 -2.565 11.880 -9.220 1.00 0.00 C ATOM 342 C PHE A 25 -2.363 11.500 -10.685 1.00 0.00 C ATOM 343 O PHE A 25 -3.043 12.017 -11.572 1.00 0.00 O ATOM 344 CB PHE A 25 -3.126 10.686 -8.445 1.00 0.00 C ATOM 345 CG PHE A 25 -2.805 10.718 -6.979 1.00 0.00 C ATOM 346 CD1 PHE A 25 -1.496 10.595 -6.541 1.00 0.00 C ATOM 347 CD2 PHE A 25 -3.810 10.871 -6.039 1.00 0.00 C ATOM 348 CE1 PHE A 25 -1.195 10.624 -5.192 1.00 0.00 C ATOM 349 CE2 PHE A 25 -3.517 10.902 -4.688 1.00 0.00 C ATOM 350 CZ PHE A 25 -2.207 10.777 -4.264 1.00 0.00 C ATOM 0 H PHE A 25 -4.449 12.787 -9.070 1.00 0.00 H new ATOM 0 HA PHE A 25 -1.599 12.157 -8.798 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -4.208 10.658 -8.571 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -2.731 9.766 -8.875 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -0.701 10.475 -7.262 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -4.835 10.967 -6.365 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -0.171 10.527 -4.864 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -4.310 11.024 -3.965 1.00 0.00 H new ATOM 0 HZ PHE A 25 -1.975 10.799 -3.209 1.00 0.00 H new ATOM 360 N LEU A 26 -1.421 10.595 -10.929 1.00 0.00 N ATOM 361 CA LEU A 26 -1.127 10.147 -12.286 1.00 0.00 C ATOM 362 C LEU A 26 -1.596 8.710 -12.497 1.00 0.00 C ATOM 363 O LEU A 26 -1.774 8.264 -13.632 1.00 0.00 O ATOM 364 CB LEU A 26 0.373 10.250 -12.565 1.00 0.00 C ATOM 365 CG LEU A 26 0.896 11.646 -12.911 1.00 0.00 C ATOM 366 CD1 LEU A 26 0.451 12.051 -14.308 1.00 0.00 C ATOM 367 CD2 LEU A 26 0.422 12.663 -11.883 1.00 0.00 C ATOM 0 H LEU A 26 -0.849 10.158 -10.206 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.665 10.793 -12.980 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.911 9.889 -11.689 1.00 0.00 H new ATOM 0 HB3 LEU A 26 0.616 9.578 -13.388 1.00 0.00 H new ATOM 0 HG LEU A 26 1.986 11.620 -12.892 1.00 0.00 H new ATOM 0 HD11 LEU A 26 0.832 13.046 -14.537 1.00 0.00 H new ATOM 0 HD12 LEU A 26 0.840 11.338 -15.035 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.638 12.060 -14.355 1.00 0.00 H new ATOM 0 HD21 LEU A 26 0.803 13.650 -12.145 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -0.668 12.687 -11.870 1.00 0.00 H new ATOM 0 HD23 LEU A 26 0.790 12.382 -10.896 1.00 0.00 H new ATOM 379 N CYS A 27 -1.798 7.991 -11.399 1.00 0.00 N ATOM 380 CA CYS A 27 -2.249 6.606 -11.462 1.00 0.00 C ATOM 381 C CYS A 27 -3.769 6.524 -11.373 1.00 0.00 C ATOM 382 O CYS A 27 -4.401 5.735 -12.075 1.00 0.00 O ATOM 383 CB CYS A 27 -1.615 5.790 -10.333 1.00 0.00 C ATOM 384 SG CYS A 27 -1.659 6.610 -8.708 1.00 0.00 S ATOM 0 H CYS A 27 -1.656 8.345 -10.453 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.937 6.191 -12.421 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.129 4.832 -10.259 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.578 5.576 -10.592 1.00 0.00 H new ATOM 389 N CYS A 28 -4.350 7.345 -10.505 1.00 0.00 N ATOM 390 CA CYS A 28 -5.796 7.367 -10.323 1.00 0.00 C ATOM 391 C CYS A 28 -6.370 8.735 -10.681 1.00 0.00 C ATOM 392 O CYS A 28 -7.561 8.866 -10.959 1.00 0.00 O ATOM 393 CB CYS A 28 -6.154 7.013 -8.877 1.00 0.00 C ATOM 394 SG CYS A 28 -4.993 7.677 -7.640 1.00 0.00 S ATOM 0 H CYS A 28 -3.841 8.004 -9.916 1.00 0.00 H new ATOM 0 HA CYS A 28 -6.232 6.625 -10.991 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -7.154 7.388 -8.659 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -6.192 5.928 -8.778 1.00 0.00 H new ATOM 399 N GLN A 29 -5.513 9.750 -10.671 1.00 0.00 N ATOM 400 CA GLN A 29 -5.934 11.109 -10.994 1.00 0.00 C ATOM 401 C GLN A 29 -7.097 11.543 -10.109 1.00 0.00 C ATOM 402 O GLN A 29 -8.095 12.073 -10.596 1.00 0.00 O ATOM 403 CB GLN A 29 -6.334 11.204 -12.467 1.00 0.00 C ATOM 404 CG GLN A 29 -5.270 10.686 -13.421 1.00 0.00 C ATOM 405 CD GLN A 29 -5.402 9.199 -13.690 1.00 0.00 C ATOM 406 OE1 GLN A 29 -6.378 8.568 -13.285 1.00 0.00 O ATOM 407 NE2 GLN A 29 -4.416 8.632 -14.377 1.00 0.00 N ATOM 0 H GLN A 29 -4.523 9.658 -10.443 1.00 0.00 H new ATOM 0 HA GLN A 29 -5.093 11.777 -10.810 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -7.254 10.641 -12.622 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -6.552 12.244 -12.709 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -5.337 11.229 -14.364 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -4.284 10.890 -13.005 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -3.626 9.194 -14.693 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -4.449 7.635 -14.588 1.00 0.00 H new ATOM 416 N GLN A 30 -6.962 11.314 -8.807 1.00 0.00 N ATOM 417 CA GLN A 30 -8.003 11.680 -7.855 1.00 0.00 C ATOM 418 C GLN A 30 -7.858 13.135 -7.423 1.00 0.00 C ATOM 419 O GLN A 30 -6.815 13.539 -6.909 1.00 0.00 O ATOM 420 CB GLN A 30 -7.950 10.764 -6.630 1.00 0.00 C ATOM 421 CG GLN A 30 -8.708 9.460 -6.813 1.00 0.00 C ATOM 422 CD GLN A 30 -9.167 8.863 -5.497 1.00 0.00 C ATOM 423 OE1 GLN A 30 -10.138 9.326 -4.898 1.00 0.00 O ATOM 424 NE2 GLN A 30 -8.471 7.828 -5.041 1.00 0.00 N ATOM 0 H GLN A 30 -6.142 10.877 -8.387 1.00 0.00 H new ATOM 0 HA GLN A 30 -8.968 11.560 -8.347 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -6.909 10.540 -6.399 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -8.360 11.295 -5.771 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -9.575 9.634 -7.451 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -8.071 8.743 -7.330 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -7.673 7.477 -5.570 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -8.734 7.384 -4.161 1.00 0.00 H new ATOM 433 N SER A 31 -8.911 13.918 -7.634 1.00 0.00 N ATOM 434 CA SER A 31 -8.899 15.330 -7.271 1.00 0.00 C ATOM 435 C SER A 31 -8.344 15.524 -5.862 1.00 0.00 C ATOM 436 O SER A 31 -7.509 16.397 -5.627 1.00 0.00 O ATOM 437 CB SER A 31 -10.310 15.914 -7.360 1.00 0.00 C ATOM 438 OG SER A 31 -10.272 17.324 -7.487 1.00 0.00 O ATOM 0 H SER A 31 -9.783 13.598 -8.055 1.00 0.00 H new ATOM 0 HA SER A 31 -8.252 15.855 -7.974 1.00 0.00 H new ATOM 0 HB2 SER A 31 -10.832 15.483 -8.214 1.00 0.00 H new ATOM 0 HB3 SER A 31 -10.876 15.641 -6.470 1.00 0.00 H new ATOM 0 HG SER A 31 -11.186 17.672 -7.544 1.00 0.00 H new ATOM 444 N CYS A 32 -8.815 14.703 -4.930 1.00 0.00 N ATOM 445 CA CYS A 32 -8.368 14.782 -3.545 1.00 0.00 C ATOM 446 C CYS A 32 -6.900 14.387 -3.423 1.00 0.00 C ATOM 447 O CYS A 32 -6.352 13.713 -4.296 1.00 0.00 O ATOM 448 CB CYS A 32 -9.226 13.877 -2.658 1.00 0.00 C ATOM 449 SG CYS A 32 -11.019 14.055 -2.928 1.00 0.00 S ATOM 0 H CYS A 32 -9.507 13.975 -5.109 1.00 0.00 H new ATOM 0 HA CYS A 32 -8.477 15.815 -3.213 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -8.944 12.839 -2.836 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -9.003 14.094 -1.613 1.00 0.00 H new ATOM 0 HG CYS A 32 -11.659 13.248 -2.135 1.00 0.00 H new ATOM 454 N LYS A 33 -6.267 14.810 -2.335 1.00 0.00 N ATOM 455 CA LYS A 33 -4.862 14.500 -2.096 1.00 0.00 C ATOM 456 C LYS A 33 -4.719 13.378 -1.072 1.00 0.00 C ATOM 457 O LYS A 33 -4.033 12.386 -1.316 1.00 0.00 O ATOM 458 CB LYS A 33 -4.119 15.746 -1.610 1.00 0.00 C ATOM 459 CG LYS A 33 -2.610 15.652 -1.759 1.00 0.00 C ATOM 460 CD LYS A 33 -1.900 16.694 -0.912 1.00 0.00 C ATOM 461 CE LYS A 33 -0.429 16.355 -0.728 1.00 0.00 C ATOM 462 NZ LYS A 33 -0.240 15.157 0.136 1.00 0.00 N ATOM 0 H LYS A 33 -6.705 15.369 -1.603 1.00 0.00 H new ATOM 0 HA LYS A 33 -4.424 14.167 -3.037 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -4.477 16.612 -2.166 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -4.362 15.918 -0.561 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -2.276 14.656 -1.468 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -2.338 15.786 -2.806 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.993 17.672 -1.384 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -2.383 16.763 0.063 1.00 0.00 H new ATOM 0 HE2 LYS A 33 0.027 16.176 -1.702 1.00 0.00 H new ATOM 0 HE3 LYS A 33 0.088 17.207 -0.286 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 0.729 15.151 0.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -0.919 15.186 0.923 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -0.398 14.296 -0.425 1.00 0.00 H new ATOM 476 N ALA A 34 -5.370 13.544 0.075 1.00 0.00 N ATOM 477 CA ALA A 34 -5.318 12.544 1.135 1.00 0.00 C ATOM 478 C ALA A 34 -6.337 11.435 0.894 1.00 0.00 C ATOM 479 O ALA A 34 -6.952 10.929 1.831 1.00 0.00 O ATOM 480 CB ALA A 34 -5.556 13.197 2.488 1.00 0.00 C ATOM 0 H ALA A 34 -5.939 14.361 0.294 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.324 12.096 1.130 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -5.514 12.439 3.270 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -4.787 13.948 2.670 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -6.537 13.672 2.495 1.00 0.00 H new ATOM 486 N ALA A 35 -6.509 11.061 -0.371 1.00 0.00 N ATOM 487 CA ALA A 35 -7.451 10.011 -0.734 1.00 0.00 C ATOM 488 C ALA A 35 -6.855 8.629 -0.489 1.00 0.00 C ATOM 489 O ALA A 35 -5.642 8.463 -0.363 1.00 0.00 O ATOM 490 CB ALA A 35 -7.869 10.157 -2.190 1.00 0.00 C ATOM 0 H ALA A 35 -6.008 11.470 -1.160 1.00 0.00 H new ATOM 0 HA ALA A 35 -8.333 10.114 -0.102 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -8.573 9.366 -2.448 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -8.344 11.127 -2.337 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -6.990 10.083 -2.830 1.00 0.00 H new ATOM 496 N PRO A 36 -7.726 7.611 -0.421 1.00 0.00 N ATOM 497 CA PRO A 36 -7.307 6.225 -0.190 1.00 0.00 C ATOM 498 C PRO A 36 -6.565 5.638 -1.386 1.00 0.00 C ATOM 499 O PRO A 36 -6.823 6.005 -2.531 1.00 0.00 O ATOM 500 CB PRO A 36 -8.629 5.487 0.034 1.00 0.00 C ATOM 501 CG PRO A 36 -9.647 6.308 -0.682 1.00 0.00 C ATOM 502 CD PRO A 36 -9.186 7.735 -0.562 1.00 0.00 C ATOM 0 HA PRO A 36 -6.611 6.143 0.645 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -8.588 4.473 -0.363 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -8.862 5.405 1.096 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -9.724 6.009 -1.727 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -10.635 6.178 -0.240 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -9.457 8.320 -1.441 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -9.632 8.230 0.300 1.00 0.00 H new ATOM 510 N GLY A 37 -5.641 4.721 -1.111 1.00 0.00 N ATOM 511 CA GLY A 37 -4.877 4.097 -2.175 1.00 0.00 C ATOM 512 C GLY A 37 -5.761 3.487 -3.244 1.00 0.00 C ATOM 513 O GLY A 37 -6.656 2.696 -2.945 1.00 0.00 O ATOM 0 H GLY A 37 -5.409 4.400 -0.171 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -4.221 4.839 -2.630 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -4.237 3.323 -1.752 1.00 0.00 H new ATOM 517 N CYS A 38 -5.513 3.857 -4.496 1.00 0.00 N ATOM 518 CA CYS A 38 -6.295 3.344 -5.615 1.00 0.00 C ATOM 519 C CYS A 38 -5.952 1.882 -5.892 1.00 0.00 C ATOM 520 O CYS A 38 -6.839 1.051 -6.088 1.00 0.00 O ATOM 521 CB CYS A 38 -6.045 4.184 -6.868 1.00 0.00 C ATOM 522 SG CYS A 38 -4.316 4.161 -7.446 1.00 0.00 S ATOM 0 H CYS A 38 -4.776 4.511 -4.761 1.00 0.00 H new ATOM 0 HA CYS A 38 -7.350 3.408 -5.348 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -6.690 3.823 -7.669 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -6.336 5.215 -6.665 1.00 0.00 H new ATOM 527 N THR A 39 -4.659 1.576 -5.908 1.00 0.00 N ATOM 528 CA THR A 39 -4.199 0.217 -6.162 1.00 0.00 C ATOM 529 C THR A 39 -4.774 -0.758 -5.141 1.00 0.00 C ATOM 530 O THR A 39 -4.223 -0.932 -4.054 1.00 0.00 O ATOM 531 CB THR A 39 -2.660 0.129 -6.129 1.00 0.00 C ATOM 532 OG1 THR A 39 -2.094 1.149 -6.959 1.00 0.00 O ATOM 533 CG2 THR A 39 -2.186 -1.238 -6.600 1.00 0.00 C ATOM 0 H THR A 39 -3.912 2.251 -5.748 1.00 0.00 H new ATOM 0 HA THR A 39 -4.550 -0.054 -7.158 1.00 0.00 H new ATOM 0 HB THR A 39 -2.331 0.275 -5.100 1.00 0.00 H new ATOM 0 HG1 THR A 39 -1.727 1.862 -6.396 1.00 0.00 H new ATOM 0 HG21 THR A 39 -1.097 -1.276 -6.568 1.00 0.00 H new ATOM 0 HG22 THR A 39 -2.596 -2.010 -5.948 1.00 0.00 H new ATOM 0 HG23 THR A 39 -2.525 -1.409 -7.622 1.00 0.00 H new ATOM 541 N LEU A 40 -5.884 -1.394 -5.499 1.00 0.00 N ATOM 542 CA LEU A 40 -6.535 -2.354 -4.613 1.00 0.00 C ATOM 543 C LEU A 40 -7.520 -3.225 -5.385 1.00 0.00 C ATOM 544 O LEU A 40 -8.032 -2.824 -6.430 1.00 0.00 O ATOM 545 CB LEU A 40 -7.261 -1.623 -3.481 1.00 0.00 C ATOM 546 CG LEU A 40 -8.133 -2.491 -2.574 1.00 0.00 C ATOM 547 CD1 LEU A 40 -7.269 -3.405 -1.719 1.00 0.00 C ATOM 548 CD2 LEU A 40 -9.022 -1.620 -1.698 1.00 0.00 C ATOM 0 H LEU A 40 -6.352 -1.263 -6.396 1.00 0.00 H new ATOM 0 HA LEU A 40 -5.766 -2.998 -4.187 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -6.517 -1.121 -2.863 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -7.888 -0.847 -3.920 1.00 0.00 H new ATOM 0 HG LEU A 40 -8.772 -3.112 -3.201 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -7.907 -4.015 -1.080 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -6.675 -4.053 -2.364 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -6.605 -2.803 -1.099 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -9.636 -2.254 -1.059 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -8.401 -0.973 -1.078 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -9.667 -1.008 -2.329 1.00 0.00 H new ATOM 560 N TRP A 41 -7.782 -4.418 -4.862 1.00 0.00 N ATOM 561 CA TRP A 41 -8.708 -5.345 -5.502 1.00 0.00 C ATOM 562 C TRP A 41 -9.930 -5.588 -4.622 1.00 0.00 C ATOM 563 O TRP A 41 -9.886 -5.370 -3.411 1.00 0.00 O ATOM 564 CB TRP A 41 -8.008 -6.673 -5.800 1.00 0.00 C ATOM 565 CG TRP A 41 -7.211 -7.197 -4.644 1.00 0.00 C ATOM 566 CD1 TRP A 41 -5.920 -6.883 -4.329 1.00 0.00 C ATOM 567 CD2 TRP A 41 -7.652 -8.129 -3.651 1.00 0.00 C ATOM 568 NE1 TRP A 41 -5.532 -7.563 -3.200 1.00 0.00 N ATOM 569 CE2 TRP A 41 -6.577 -8.333 -2.764 1.00 0.00 C ATOM 570 CE3 TRP A 41 -8.853 -8.809 -3.424 1.00 0.00 C ATOM 571 CZ2 TRP A 41 -6.668 -9.191 -1.671 1.00 0.00 C ATOM 572 CZ3 TRP A 41 -8.940 -9.659 -2.338 1.00 0.00 C ATOM 573 CH2 TRP A 41 -7.854 -9.843 -1.472 1.00 0.00 C ATOM 0 H TRP A 41 -7.367 -4.765 -3.998 1.00 0.00 H new ATOM 0 HA TRP A 41 -9.040 -4.898 -6.439 1.00 0.00 H new ATOM 0 HB2 TRP A 41 -8.756 -7.414 -6.082 1.00 0.00 H new ATOM 0 HB3 TRP A 41 -7.348 -6.543 -6.658 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -5.295 -6.200 -4.886 1.00 0.00 H new ATOM 0 HE1 TRP A 41 -4.614 -7.504 -2.758 1.00 0.00 H new ATOM 0 HE3 TRP A 41 -9.696 -8.672 -4.085 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 -5.831 -9.337 -1.004 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 -9.862 -10.191 -2.153 1.00 0.00 H new ATOM 0 HH2 TRP A 41 -7.955 -10.513 -0.631 1.00 0.00 H new ATOM 584 N GLU A 42 -11.018 -6.038 -5.238 1.00 0.00 N ATOM 585 CA GLU A 42 -12.252 -6.308 -4.509 1.00 0.00 C ATOM 586 C GLU A 42 -12.843 -7.654 -4.921 1.00 0.00 C ATOM 587 O GLU A 42 -12.347 -8.308 -5.838 1.00 0.00 O ATOM 588 CB GLU A 42 -13.271 -5.195 -4.756 1.00 0.00 C ATOM 589 CG GLU A 42 -12.821 -3.834 -4.249 1.00 0.00 C ATOM 590 CD GLU A 42 -11.996 -3.075 -5.271 1.00 0.00 C ATOM 591 OE1 GLU A 42 -12.596 -2.376 -6.115 1.00 0.00 O ATOM 592 OE2 GLU A 42 -10.753 -3.179 -5.226 1.00 0.00 O ATOM 0 H GLU A 42 -11.070 -6.223 -6.240 1.00 0.00 H new ATOM 0 HA GLU A 42 -12.015 -6.344 -3.446 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -13.470 -5.127 -5.825 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -14.211 -5.461 -4.273 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -13.696 -3.242 -3.982 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -12.235 -3.965 -3.339 1.00 0.00 H new ATOM 599 N ALA A 43 -13.906 -8.061 -4.236 1.00 0.00 N ATOM 600 CA ALA A 43 -14.567 -9.326 -4.530 1.00 0.00 C ATOM 601 C ALA A 43 -15.746 -9.123 -5.476 1.00 0.00 C ATOM 602 O ALA A 43 -16.807 -9.720 -5.296 1.00 0.00 O ATOM 603 CB ALA A 43 -15.029 -9.992 -3.242 1.00 0.00 C ATOM 0 H ALA A 43 -14.328 -7.532 -3.473 1.00 0.00 H new ATOM 0 HA ALA A 43 -13.847 -9.978 -5.025 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -15.521 -10.936 -3.477 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -14.168 -10.181 -2.601 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -15.729 -9.337 -2.724 1.00 0.00 H new ATOM 609 N TYR A 44 -15.551 -8.279 -6.483 1.00 0.00 N ATOM 610 CA TYR A 44 -16.600 -7.995 -7.455 1.00 0.00 C ATOM 611 C TYR A 44 -16.330 -8.715 -8.773 1.00 0.00 C ATOM 612 O TYR A 44 -15.231 -8.638 -9.321 1.00 0.00 O ATOM 613 CB TYR A 44 -16.706 -6.489 -7.696 1.00 0.00 C ATOM 614 CG TYR A 44 -17.545 -5.768 -6.665 1.00 0.00 C ATOM 615 CD1 TYR A 44 -18.933 -5.826 -6.707 1.00 0.00 C ATOM 616 CD2 TYR A 44 -16.950 -5.030 -5.651 1.00 0.00 C ATOM 617 CE1 TYR A 44 -19.703 -5.168 -5.767 1.00 0.00 C ATOM 618 CE2 TYR A 44 -17.712 -4.370 -4.706 1.00 0.00 C ATOM 619 CZ TYR A 44 -19.088 -4.442 -4.769 1.00 0.00 C ATOM 620 OH TYR A 44 -19.852 -3.786 -3.830 1.00 0.00 O ATOM 0 H TYR A 44 -14.677 -7.780 -6.647 1.00 0.00 H new ATOM 0 HA TYR A 44 -17.544 -8.359 -7.050 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -15.704 -6.059 -7.702 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -17.133 -6.317 -8.684 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -19.418 -6.395 -7.487 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -15.873 -4.971 -5.600 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -20.781 -5.222 -5.814 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -17.233 -3.801 -3.923 1.00 0.00 H new ATOM 0 HH TYR A 44 -19.265 -3.323 -3.197 1.00 0.00 H new ATOM 630 N SER A 45 -17.341 -9.415 -9.276 1.00 0.00 N ATOM 631 CA SER A 45 -17.214 -10.153 -10.528 1.00 0.00 C ATOM 632 C SER A 45 -17.878 -9.395 -11.673 1.00 0.00 C ATOM 633 O SER A 45 -18.569 -9.984 -12.503 1.00 0.00 O ATOM 634 CB SER A 45 -17.838 -11.542 -10.390 1.00 0.00 C ATOM 635 OG SER A 45 -17.316 -12.228 -9.266 1.00 0.00 O ATOM 0 H SER A 45 -18.258 -9.487 -8.836 1.00 0.00 H new ATOM 0 HA SER A 45 -16.153 -10.261 -10.754 1.00 0.00 H new ATOM 0 HB2 SER A 45 -18.920 -11.450 -10.293 1.00 0.00 H new ATOM 0 HB3 SER A 45 -17.647 -12.121 -11.294 1.00 0.00 H new ATOM 0 HG SER A 45 -17.733 -13.112 -9.200 1.00 0.00 H new ATOM 641 N GLY A 46 -17.663 -8.083 -11.712 1.00 0.00 N ATOM 642 CA GLY A 46 -18.246 -7.266 -12.759 1.00 0.00 C ATOM 643 C GLY A 46 -19.466 -6.501 -12.285 1.00 0.00 C ATOM 644 O GLY A 46 -20.606 -6.892 -12.536 1.00 0.00 O ATOM 0 H GLY A 46 -17.095 -7.572 -11.036 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -17.499 -6.562 -13.125 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -18.523 -7.902 -13.600 1.00 0.00 H new ATOM 648 N PRO A 47 -19.232 -5.384 -11.582 1.00 0.00 N ATOM 649 CA PRO A 47 -20.308 -4.539 -11.056 1.00 0.00 C ATOM 650 C PRO A 47 -21.060 -3.804 -12.161 1.00 0.00 C ATOM 651 O PRO A 47 -22.289 -3.724 -12.141 1.00 0.00 O ATOM 652 CB PRO A 47 -19.572 -3.544 -10.157 1.00 0.00 C ATOM 653 CG PRO A 47 -18.191 -3.483 -10.711 1.00 0.00 C ATOM 654 CD PRO A 47 -17.898 -4.858 -11.245 1.00 0.00 C ATOM 0 HA PRO A 47 -21.067 -5.123 -10.535 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -20.050 -2.565 -10.176 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -19.568 -3.876 -9.119 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -18.120 -2.735 -11.500 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -17.473 -3.203 -9.940 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -17.248 -4.820 -12.119 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -17.397 -5.479 -10.503 1.00 0.00 H new ATOM 662 N SER A 48 -20.315 -3.268 -13.122 1.00 0.00 N ATOM 663 CA SER A 48 -20.911 -2.536 -14.233 1.00 0.00 C ATOM 664 C SER A 48 -21.274 -3.481 -15.374 1.00 0.00 C ATOM 665 O SER A 48 -20.732 -4.581 -15.480 1.00 0.00 O ATOM 666 CB SER A 48 -19.949 -1.458 -14.736 1.00 0.00 C ATOM 667 OG SER A 48 -20.512 -0.736 -15.818 1.00 0.00 O ATOM 0 H SER A 48 -19.297 -3.327 -13.154 1.00 0.00 H new ATOM 0 HA SER A 48 -21.824 -2.060 -13.874 1.00 0.00 H new ATOM 0 HB2 SER A 48 -19.709 -0.773 -13.923 1.00 0.00 H new ATOM 0 HB3 SER A 48 -19.013 -1.920 -15.051 1.00 0.00 H new ATOM 0 HG SER A 48 -19.878 -0.052 -16.120 1.00 0.00 H new ATOM 673 N SER A 49 -22.197 -3.044 -16.226 1.00 0.00 N ATOM 674 CA SER A 49 -22.637 -3.852 -17.356 1.00 0.00 C ATOM 675 C SER A 49 -21.443 -4.462 -18.086 1.00 0.00 C ATOM 676 O SER A 49 -20.547 -3.750 -18.536 1.00 0.00 O ATOM 677 CB SER A 49 -23.462 -3.004 -18.326 1.00 0.00 C ATOM 678 OG SER A 49 -24.413 -3.796 -19.015 1.00 0.00 O ATOM 0 H SER A 49 -22.654 -2.135 -16.154 1.00 0.00 H new ATOM 0 HA SER A 49 -23.258 -4.661 -16.972 1.00 0.00 H new ATOM 0 HB2 SER A 49 -23.973 -2.212 -17.778 1.00 0.00 H new ATOM 0 HB3 SER A 49 -22.800 -2.519 -19.043 1.00 0.00 H new ATOM 0 HG SER A 49 -24.928 -3.230 -19.627 1.00 0.00 H new ATOM 684 N GLY A 50 -21.440 -5.787 -18.197 1.00 0.00 N ATOM 685 CA GLY A 50 -20.352 -6.472 -18.872 1.00 0.00 C ATOM 686 C GLY A 50 -19.059 -6.426 -18.081 1.00 0.00 C ATOM 687 O GLY A 50 -18.737 -7.401 -17.403 1.00 0.00 O ATOM 0 H GLY A 50 -22.171 -6.398 -17.832 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -20.632 -7.511 -19.044 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -20.192 -6.018 -19.850 1.00 0.00 H new TER 691 GLY A 50 HETATM 692 ZN ZN A 201 -3.359 6.202 -7.365 1.00 0.00 ZN