USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 308 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 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 29 ASN : amide:sc= -2.24! C(o=-5!,f=-4.1!) USER MOD Set 1.2: A 30 GLN : amide:sc= -2.77 K(o=-5,f=-3.9!) USER MOD Single : A 1 GLY N :NH3+ 142:sc= 0.0101 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 29:sc= 1.17 USER MOD Single : A 5 SER OG : rot 37:sc= 0.109 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc=-0.000405 USER MOD Single : A 14 SER OG : rot 180:sc=-0.00426 USER MOD Single : A 16 ASN : amide:sc= -0.407 K(o=-0.41,f=-2!) USER MOD Single : A 20 LYS NZ :NH3+ -153:sc= -0.0223 (180deg=-0.59) USER MOD Single : A 25 SER OG : rot 180:sc= -0.18 USER MOD Single : A 27 HIS : no HD1:sc= -2.99! C(o=-3!,f=-1.7!) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 GLN : amide:sc= -0.0524 K(o=-0.052,f=-1.6!) USER MOD Single : A 39 THR OG1 : rot 180:sc=-0.00014 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -14.489 -8.089 -26.773 1.00 0.00 N ATOM 2 CA GLY A 1 -13.300 -7.365 -26.362 1.00 0.00 C ATOM 3 C GLY A 1 -13.502 -6.609 -25.064 1.00 0.00 C ATOM 4 O GLY A 1 -14.582 -6.077 -24.809 1.00 0.00 O ATOM 0 H1 GLY A 1 -14.587 -8.037 -27.807 1.00 0.00 H new ATOM 0 H2 GLY A 1 -14.407 -9.084 -26.483 1.00 0.00 H new ATOM 0 H3 GLY A 1 -15.326 -7.665 -26.324 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.473 -8.066 -26.246 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.016 -6.664 -27.147 1.00 0.00 H new ATOM 8 N SER A 2 -12.459 -6.562 -24.241 1.00 0.00 N ATOM 9 CA SER A 2 -12.528 -5.870 -22.959 1.00 0.00 C ATOM 10 C SER A 2 -11.309 -4.975 -22.758 1.00 0.00 C ATOM 11 O SER A 2 -10.281 -5.152 -23.412 1.00 0.00 O ATOM 12 CB SER A 2 -12.628 -6.880 -21.815 1.00 0.00 C ATOM 13 OG SER A 2 -13.671 -7.811 -22.045 1.00 0.00 O ATOM 0 H SER A 2 -11.557 -6.995 -24.439 1.00 0.00 H new ATOM 0 HA SER A 2 -13.420 -5.244 -22.960 1.00 0.00 H new ATOM 0 HB2 SER A 2 -11.681 -7.409 -21.709 1.00 0.00 H new ATOM 0 HB3 SER A 2 -12.806 -6.355 -20.877 1.00 0.00 H new ATOM 0 HG SER A 2 -13.713 -8.446 -21.300 1.00 0.00 H new ATOM 19 N SER A 3 -11.432 -4.013 -21.849 1.00 0.00 N ATOM 20 CA SER A 3 -10.342 -3.088 -21.564 1.00 0.00 C ATOM 21 C SER A 3 -10.588 -2.346 -20.253 1.00 0.00 C ATOM 22 O SER A 3 -11.660 -2.452 -19.659 1.00 0.00 O ATOM 23 CB SER A 3 -10.183 -2.085 -22.708 1.00 0.00 C ATOM 24 OG SER A 3 -9.372 -2.615 -23.742 1.00 0.00 O ATOM 0 H SER A 3 -12.275 -3.854 -21.298 1.00 0.00 H new ATOM 0 HA SER A 3 -9.423 -3.667 -21.468 1.00 0.00 H new ATOM 0 HB2 SER A 3 -11.164 -1.826 -23.107 1.00 0.00 H new ATOM 0 HB3 SER A 3 -9.739 -1.164 -22.329 1.00 0.00 H new ATOM 0 HG SER A 3 -9.458 -3.591 -23.757 1.00 0.00 H new ATOM 30 N GLY A 4 -9.586 -1.594 -19.809 1.00 0.00 N ATOM 31 CA GLY A 4 -9.712 -0.845 -18.572 1.00 0.00 C ATOM 32 C GLY A 4 -8.785 0.353 -18.522 1.00 0.00 C ATOM 33 O GLY A 4 -8.198 0.734 -19.534 1.00 0.00 O ATOM 0 H GLY A 4 -8.689 -1.490 -20.284 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -10.742 -0.508 -18.458 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -9.497 -1.502 -17.729 1.00 0.00 H new ATOM 37 N SER A 5 -8.655 0.950 -17.342 1.00 0.00 N ATOM 38 CA SER A 5 -7.797 2.116 -17.165 1.00 0.00 C ATOM 39 C SER A 5 -6.862 1.928 -15.974 1.00 0.00 C ATOM 40 O SER A 5 -7.298 1.569 -14.880 1.00 0.00 O ATOM 41 CB SER A 5 -8.645 3.374 -16.968 1.00 0.00 C ATOM 42 OG SER A 5 -9.439 3.276 -15.799 1.00 0.00 O ATOM 0 H SER A 5 -9.133 0.646 -16.494 1.00 0.00 H new ATOM 0 HA SER A 5 -7.192 2.231 -18.065 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.996 4.247 -16.898 1.00 0.00 H new ATOM 0 HB3 SER A 5 -9.287 3.523 -17.836 1.00 0.00 H new ATOM 0 HG SER A 5 -8.932 2.817 -15.097 1.00 0.00 H new ATOM 48 N SER A 6 -5.575 2.173 -16.196 1.00 0.00 N ATOM 49 CA SER A 6 -4.577 2.027 -15.143 1.00 0.00 C ATOM 50 C SER A 6 -3.338 2.863 -15.450 1.00 0.00 C ATOM 51 O SER A 6 -2.699 2.689 -16.487 1.00 0.00 O ATOM 52 CB SER A 6 -4.186 0.556 -14.982 1.00 0.00 C ATOM 53 OG SER A 6 -3.561 0.329 -13.731 1.00 0.00 O ATOM 0 H SER A 6 -5.199 2.473 -17.095 1.00 0.00 H new ATOM 0 HA SER A 6 -5.014 2.384 -14.210 1.00 0.00 H new ATOM 0 HB2 SER A 6 -5.073 -0.071 -15.068 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.511 0.265 -15.787 1.00 0.00 H new ATOM 0 HG SER A 6 -3.322 -0.618 -13.652 1.00 0.00 H new ATOM 59 N GLY A 7 -3.005 3.772 -14.538 1.00 0.00 N ATOM 60 CA GLY A 7 -1.844 4.622 -14.729 1.00 0.00 C ATOM 61 C GLY A 7 -1.461 5.371 -13.468 1.00 0.00 C ATOM 62 O GLY A 7 -2.183 6.264 -13.022 1.00 0.00 O ATOM 0 H GLY A 7 -3.518 3.935 -13.671 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.001 4.013 -15.056 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.048 5.338 -15.525 1.00 0.00 H new ATOM 66 N THR A 8 -0.321 5.007 -12.888 1.00 0.00 N ATOM 67 CA THR A 8 0.155 5.648 -11.669 1.00 0.00 C ATOM 68 C THR A 8 1.671 5.547 -11.551 1.00 0.00 C ATOM 69 O THR A 8 2.323 4.880 -12.353 1.00 0.00 O ATOM 70 CB THR A 8 -0.489 5.023 -10.417 1.00 0.00 C ATOM 71 OG1 THR A 8 -0.204 3.621 -10.368 1.00 0.00 O ATOM 72 CG2 THR A 8 -1.994 5.240 -10.416 1.00 0.00 C ATOM 0 H THR A 8 0.290 4.271 -13.244 1.00 0.00 H new ATOM 0 HA THR A 8 -0.133 6.698 -11.731 1.00 0.00 H new ATOM 0 HB THR A 8 -0.068 5.510 -9.538 1.00 0.00 H new ATOM 0 HG1 THR A 8 -0.615 3.231 -9.568 1.00 0.00 H new ATOM 0 HG21 THR A 8 -2.426 4.790 -9.522 1.00 0.00 H new ATOM 0 HG22 THR A 8 -2.207 6.309 -10.423 1.00 0.00 H new ATOM 0 HG23 THR A 8 -2.429 4.777 -11.302 1.00 0.00 H new ATOM 80 N GLY A 9 2.228 6.215 -10.544 1.00 0.00 N ATOM 81 CA GLY A 9 3.664 6.186 -10.340 1.00 0.00 C ATOM 82 C GLY A 9 4.081 5.176 -9.290 1.00 0.00 C ATOM 83 O GLY A 9 4.433 4.043 -9.615 1.00 0.00 O ATOM 0 H GLY A 9 1.710 6.775 -9.867 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.157 5.949 -11.283 1.00 0.00 H new ATOM 0 HA3 GLY A 9 4.005 7.177 -10.042 1.00 0.00 H new ATOM 87 N GLU A 10 4.041 5.588 -8.026 1.00 0.00 N ATOM 88 CA GLU A 10 4.420 4.710 -6.925 1.00 0.00 C ATOM 89 C GLU A 10 4.111 5.360 -5.580 1.00 0.00 C ATOM 90 O GLU A 10 3.913 6.572 -5.494 1.00 0.00 O ATOM 91 CB GLU A 10 5.909 4.365 -7.008 1.00 0.00 C ATOM 92 CG GLU A 10 6.823 5.559 -6.794 1.00 0.00 C ATOM 93 CD GLU A 10 8.196 5.360 -7.406 1.00 0.00 C ATOM 94 OE1 GLU A 10 8.289 4.667 -8.441 1.00 0.00 O ATOM 95 OE2 GLU A 10 9.177 5.897 -6.850 1.00 0.00 O ATOM 0 H GLU A 10 3.750 6.523 -7.740 1.00 0.00 H new ATOM 0 HA GLU A 10 3.837 3.793 -7.008 1.00 0.00 H new ATOM 0 HB2 GLU A 10 6.139 3.604 -6.263 1.00 0.00 H new ATOM 0 HB3 GLU A 10 6.118 3.928 -7.985 1.00 0.00 H new ATOM 0 HG2 GLU A 10 6.362 6.447 -7.227 1.00 0.00 H new ATOM 0 HG3 GLU A 10 6.929 5.744 -5.725 1.00 0.00 H new ATOM 102 N LYS A 11 4.072 4.545 -4.531 1.00 0.00 N ATOM 103 CA LYS A 11 3.788 5.039 -3.189 1.00 0.00 C ATOM 104 C LYS A 11 4.965 4.779 -2.254 1.00 0.00 C ATOM 105 O LYS A 11 5.645 3.757 -2.342 1.00 0.00 O ATOM 106 CB LYS A 11 2.526 4.373 -2.634 1.00 0.00 C ATOM 107 CG LYS A 11 1.237 5.012 -3.121 1.00 0.00 C ATOM 108 CD LYS A 11 0.954 4.663 -4.572 1.00 0.00 C ATOM 109 CE LYS A 11 -0.530 4.760 -4.890 1.00 0.00 C ATOM 110 NZ LYS A 11 -0.918 3.856 -6.008 1.00 0.00 N ATOM 0 H LYS A 11 4.234 3.539 -4.585 1.00 0.00 H new ATOM 0 HA LYS A 11 3.626 6.115 -3.252 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.528 3.320 -2.914 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.553 4.413 -1.545 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.407 4.679 -2.498 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.303 6.095 -3.013 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.512 5.335 -5.224 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.306 3.653 -4.780 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.109 4.508 -4.002 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.779 5.788 -5.151 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.937 3.952 -6.194 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.384 4.112 -6.863 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.704 2.872 -5.749 1.00 0.00 H new ATOM 124 N PRO A 12 5.211 5.725 -1.335 1.00 0.00 N ATOM 125 CA PRO A 12 6.305 5.620 -0.365 1.00 0.00 C ATOM 126 C PRO A 12 6.054 4.535 0.677 1.00 0.00 C ATOM 127 O PRO A 12 6.991 3.922 1.187 1.00 0.00 O ATOM 128 CB PRO A 12 6.327 7.001 0.296 1.00 0.00 C ATOM 129 CG PRO A 12 4.940 7.520 0.135 1.00 0.00 C ATOM 130 CD PRO A 12 4.441 6.969 -1.172 1.00 0.00 C ATOM 0 HA PRO A 12 7.246 5.345 -0.841 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.604 6.932 1.348 1.00 0.00 H new ATOM 0 HB3 PRO A 12 7.053 7.658 -0.183 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.305 7.200 0.961 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.929 8.610 0.129 1.00 0.00 H new ATOM 0 HD2 PRO A 12 3.368 6.777 -1.144 1.00 0.00 H new ATOM 0 HD3 PRO A 12 4.619 7.662 -1.994 1.00 0.00 H new ATOM 138 N TYR A 13 4.783 4.303 0.988 1.00 0.00 N ATOM 139 CA TYR A 13 4.409 3.293 1.971 1.00 0.00 C ATOM 140 C TYR A 13 3.820 2.062 1.289 1.00 0.00 C ATOM 141 O TYR A 13 3.043 2.176 0.341 1.00 0.00 O ATOM 142 CB TYR A 13 3.402 3.870 2.967 1.00 0.00 C ATOM 143 CG TYR A 13 3.866 5.150 3.625 1.00 0.00 C ATOM 144 CD1 TYR A 13 4.646 5.121 4.774 1.00 0.00 C ATOM 145 CD2 TYR A 13 3.522 6.389 3.097 1.00 0.00 C ATOM 146 CE1 TYR A 13 5.071 6.288 5.378 1.00 0.00 C ATOM 147 CE2 TYR A 13 3.944 7.561 3.694 1.00 0.00 C ATOM 148 CZ TYR A 13 4.718 7.505 4.834 1.00 0.00 C ATOM 149 OH TYR A 13 5.139 8.671 5.433 1.00 0.00 O ATOM 0 H TYR A 13 3.995 4.801 0.574 1.00 0.00 H new ATOM 0 HA TYR A 13 5.309 2.993 2.508 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.460 4.057 2.451 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.201 3.127 3.739 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.925 4.170 5.202 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.915 6.436 2.205 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.676 6.248 6.271 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.669 8.516 3.270 1.00 0.00 H new ATOM 0 HH TYR A 13 4.805 9.439 4.924 1.00 0.00 H new ATOM 159 N SER A 14 4.194 0.885 1.781 1.00 0.00 N ATOM 160 CA SER A 14 3.706 -0.368 1.219 1.00 0.00 C ATOM 161 C SER A 14 3.578 -1.436 2.301 1.00 0.00 C ATOM 162 O SER A 14 4.450 -1.574 3.159 1.00 0.00 O ATOM 163 CB SER A 14 4.645 -0.856 0.114 1.00 0.00 C ATOM 164 OG SER A 14 4.803 0.128 -0.893 1.00 0.00 O ATOM 0 H SER A 14 4.834 0.774 2.568 1.00 0.00 H new ATOM 0 HA SER A 14 2.719 -0.186 0.794 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.617 -1.103 0.541 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.249 -1.771 -0.326 1.00 0.00 H new ATOM 0 HG SER A 14 5.409 -0.208 -1.586 1.00 0.00 H new ATOM 170 N CYS A 15 2.485 -2.189 2.254 1.00 0.00 N ATOM 171 CA CYS A 15 2.240 -3.245 3.229 1.00 0.00 C ATOM 172 C CYS A 15 3.008 -4.511 2.864 1.00 0.00 C ATOM 173 O CYS A 15 2.637 -5.230 1.937 1.00 0.00 O ATOM 174 CB CYS A 15 0.743 -3.550 3.316 1.00 0.00 C ATOM 175 SG CYS A 15 0.344 -5.042 4.282 1.00 0.00 S ATOM 0 H CYS A 15 1.754 -2.088 1.550 1.00 0.00 H new ATOM 0 HA CYS A 15 2.590 -2.897 4.201 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.234 -2.695 3.761 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.347 -3.667 2.307 1.00 0.00 H new ATOM 180 N ASN A 16 4.082 -4.778 3.601 1.00 0.00 N ATOM 181 CA ASN A 16 4.904 -5.958 3.356 1.00 0.00 C ATOM 182 C ASN A 16 4.329 -7.179 4.067 1.00 0.00 C ATOM 183 O ASN A 16 5.065 -7.972 4.655 1.00 0.00 O ATOM 184 CB ASN A 16 6.340 -5.711 3.822 1.00 0.00 C ATOM 185 CG ASN A 16 6.459 -5.673 5.333 1.00 0.00 C ATOM 186 OD1 ASN A 16 5.915 -4.783 5.987 1.00 0.00 O ATOM 187 ND2 ASN A 16 7.173 -6.641 5.895 1.00 0.00 N ATOM 0 H ASN A 16 4.403 -4.193 4.373 1.00 0.00 H new ATOM 0 HA ASN A 16 4.906 -6.152 2.283 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.987 -6.496 3.429 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.696 -4.767 3.408 1.00 0.00 H new ATOM 0 HD21 ASN A 16 7.288 -6.667 6.908 1.00 0.00 H new ATOM 0 HD22 ASN A 16 7.606 -7.358 5.314 1.00 0.00 H new ATOM 194 N VAL A 17 3.009 -7.324 4.010 1.00 0.00 N ATOM 195 CA VAL A 17 2.335 -8.449 4.648 1.00 0.00 C ATOM 196 C VAL A 17 1.357 -9.119 3.688 1.00 0.00 C ATOM 197 O VAL A 17 1.409 -10.331 3.478 1.00 0.00 O ATOM 198 CB VAL A 17 1.574 -8.004 5.911 1.00 0.00 C ATOM 199 CG1 VAL A 17 0.898 -9.195 6.574 1.00 0.00 C ATOM 200 CG2 VAL A 17 2.515 -7.307 6.881 1.00 0.00 C ATOM 0 H VAL A 17 2.385 -6.677 3.529 1.00 0.00 H new ATOM 0 HA VAL A 17 3.108 -9.163 4.932 1.00 0.00 H new ATOM 0 HB VAL A 17 0.800 -7.294 5.618 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.365 -8.862 7.465 1.00 0.00 H new ATOM 0 HG12 VAL A 17 0.192 -9.647 5.877 1.00 0.00 H new ATOM 0 HG13 VAL A 17 1.651 -9.930 6.856 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.961 -6.999 7.768 1.00 0.00 H new ATOM 0 HG22 VAL A 17 3.312 -7.992 7.171 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.948 -6.429 6.401 1.00 0.00 H new ATOM 210 N CYS A 18 0.466 -8.322 3.108 1.00 0.00 N ATOM 211 CA CYS A 18 -0.524 -8.837 2.170 1.00 0.00 C ATOM 212 C CYS A 18 -0.276 -8.296 0.765 1.00 0.00 C ATOM 213 O CYS A 18 -0.400 -9.020 -0.221 1.00 0.00 O ATOM 214 CB CYS A 18 -1.935 -8.464 2.630 1.00 0.00 C ATOM 215 SG CYS A 18 -2.327 -6.692 2.464 1.00 0.00 S ATOM 0 H CYS A 18 0.409 -7.317 3.271 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.432 -9.923 2.143 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.658 -9.041 2.053 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.054 -8.755 3.674 1.00 0.00 H new ATOM 220 N GLY A 19 0.077 -7.016 0.683 1.00 0.00 N ATOM 221 CA GLY A 19 0.338 -6.399 -0.604 1.00 0.00 C ATOM 222 C GLY A 19 -0.503 -5.159 -0.833 1.00 0.00 C ATOM 223 O GLY A 19 -1.443 -5.174 -1.629 1.00 0.00 O ATOM 0 H GLY A 19 0.187 -6.396 1.485 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.394 -6.136 -0.670 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.139 -7.121 -1.396 1.00 0.00 H new ATOM 227 N LYS A 20 -0.166 -4.080 -0.134 1.00 0.00 N ATOM 228 CA LYS A 20 -0.896 -2.825 -0.264 1.00 0.00 C ATOM 229 C LYS A 20 0.065 -1.647 -0.388 1.00 0.00 C ATOM 230 O LYS A 20 1.272 -1.795 -0.195 1.00 0.00 O ATOM 231 CB LYS A 20 -1.818 -2.620 0.940 1.00 0.00 C ATOM 232 CG LYS A 20 -3.059 -1.803 0.624 1.00 0.00 C ATOM 233 CD LYS A 20 -4.185 -2.099 1.600 1.00 0.00 C ATOM 234 CE LYS A 20 -4.967 -3.337 1.190 1.00 0.00 C ATOM 235 NZ LYS A 20 -6.361 -3.311 1.715 1.00 0.00 N ATOM 0 H LYS A 20 0.609 -4.050 0.529 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.499 -2.877 -1.171 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.122 -3.594 1.324 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.260 -2.125 1.734 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.815 -0.741 0.659 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.390 -2.020 -0.392 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.774 -2.242 2.599 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.858 -1.243 1.651 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -4.990 -3.409 0.103 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -4.457 -4.227 1.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.707 -4.285 1.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -6.376 -2.827 2.636 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.974 -2.802 1.047 1.00 0.00 H new ATOM 249 N ALA A 21 -0.478 -0.477 -0.709 1.00 0.00 N ATOM 250 CA ALA A 21 0.331 0.727 -0.854 1.00 0.00 C ATOM 251 C ALA A 21 -0.436 1.962 -0.396 1.00 0.00 C ATOM 252 O ALA A 21 -1.641 2.075 -0.620 1.00 0.00 O ATOM 253 CB ALA A 21 0.783 0.888 -2.298 1.00 0.00 C ATOM 0 H ALA A 21 -1.475 -0.338 -0.874 1.00 0.00 H new ATOM 0 HA ALA A 21 1.211 0.623 -0.219 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.386 1.791 -2.392 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.377 0.023 -2.592 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.090 0.966 -2.946 1.00 0.00 H new ATOM 259 N PHE A 22 0.270 2.887 0.246 1.00 0.00 N ATOM 260 CA PHE A 22 -0.345 4.114 0.737 1.00 0.00 C ATOM 261 C PHE A 22 0.567 5.314 0.496 1.00 0.00 C ATOM 262 O PHE A 22 1.783 5.169 0.371 1.00 0.00 O ATOM 263 CB PHE A 22 -0.660 3.990 2.229 1.00 0.00 C ATOM 264 CG PHE A 22 -1.462 2.768 2.573 1.00 0.00 C ATOM 265 CD1 PHE A 22 -0.832 1.566 2.852 1.00 0.00 C ATOM 266 CD2 PHE A 22 -2.846 2.821 2.618 1.00 0.00 C ATOM 267 CE1 PHE A 22 -1.568 0.439 3.168 1.00 0.00 C ATOM 268 CE2 PHE A 22 -3.587 1.698 2.934 1.00 0.00 C ATOM 269 CZ PHE A 22 -2.947 0.505 3.210 1.00 0.00 C ATOM 0 H PHE A 22 1.269 2.810 0.438 1.00 0.00 H new ATOM 0 HA PHE A 22 -1.274 4.270 0.188 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.275 3.971 2.789 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -1.207 4.876 2.552 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.246 1.509 2.822 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.352 3.751 2.404 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.065 -0.492 3.382 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.665 1.753 2.965 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.524 -0.374 3.458 1.00 0.00 H new ATOM 279 N VAL A 23 -0.030 6.500 0.433 1.00 0.00 N ATOM 280 CA VAL A 23 0.727 7.726 0.207 1.00 0.00 C ATOM 281 C VAL A 23 1.246 8.300 1.521 1.00 0.00 C ATOM 282 O VAL A 23 2.319 8.904 1.566 1.00 0.00 O ATOM 283 CB VAL A 23 -0.129 8.791 -0.504 1.00 0.00 C ATOM 284 CG1 VAL A 23 0.694 10.040 -0.780 1.00 0.00 C ATOM 285 CG2 VAL A 23 -0.713 8.232 -1.792 1.00 0.00 C ATOM 0 H VAL A 23 -1.035 6.638 0.535 1.00 0.00 H new ATOM 0 HA VAL A 23 1.571 7.465 -0.431 1.00 0.00 H new ATOM 0 HB VAL A 23 -0.954 9.066 0.152 1.00 0.00 H new ATOM 0 HG11 VAL A 23 0.073 10.781 -1.283 1.00 0.00 H new ATOM 0 HG12 VAL A 23 1.059 10.451 0.161 1.00 0.00 H new ATOM 0 HG13 VAL A 23 1.541 9.784 -1.417 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -1.315 8.998 -2.281 1.00 0.00 H new ATOM 0 HG22 VAL A 23 0.096 7.927 -2.456 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.339 7.370 -1.563 1.00 0.00 H new ATOM 295 N LEU A 24 0.479 8.108 2.588 1.00 0.00 N ATOM 296 CA LEU A 24 0.861 8.607 3.905 1.00 0.00 C ATOM 297 C LEU A 24 1.173 7.454 4.854 1.00 0.00 C ATOM 298 O LEU A 24 0.956 6.289 4.523 1.00 0.00 O ATOM 299 CB LEU A 24 -0.256 9.474 4.487 1.00 0.00 C ATOM 300 CG LEU A 24 -0.798 10.574 3.574 1.00 0.00 C ATOM 301 CD1 LEU A 24 -2.105 11.127 4.121 1.00 0.00 C ATOM 302 CD2 LEU A 24 0.228 11.686 3.412 1.00 0.00 C ATOM 0 H LEU A 24 -0.411 7.610 2.568 1.00 0.00 H new ATOM 0 HA LEU A 24 1.760 9.213 3.791 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.084 8.823 4.769 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.111 9.938 5.402 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.994 10.141 2.593 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.475 11.909 3.458 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.841 10.326 4.184 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.937 11.544 5.114 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -0.175 12.460 2.759 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.456 12.116 4.387 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.139 11.279 2.973 1.00 0.00 H new ATOM 314 N SER A 25 1.682 7.789 6.035 1.00 0.00 N ATOM 315 CA SER A 25 2.026 6.782 7.032 1.00 0.00 C ATOM 316 C SER A 25 0.783 6.315 7.784 1.00 0.00 C ATOM 317 O SER A 25 0.553 5.117 7.941 1.00 0.00 O ATOM 318 CB SER A 25 3.053 7.340 8.019 1.00 0.00 C ATOM 319 OG SER A 25 2.479 8.342 8.841 1.00 0.00 O ATOM 0 H SER A 25 1.865 8.750 6.325 1.00 0.00 H new ATOM 0 HA SER A 25 2.459 5.927 6.513 1.00 0.00 H new ATOM 0 HB2 SER A 25 3.440 6.533 8.641 1.00 0.00 H new ATOM 0 HB3 SER A 25 3.900 7.755 7.472 1.00 0.00 H new ATOM 0 HG SER A 25 3.155 8.681 9.464 1.00 0.00 H new ATOM 325 N ALA A 26 -0.015 7.272 8.247 1.00 0.00 N ATOM 326 CA ALA A 26 -1.235 6.961 8.980 1.00 0.00 C ATOM 327 C ALA A 26 -2.105 5.976 8.206 1.00 0.00 C ATOM 328 O ALA A 26 -2.671 5.046 8.781 1.00 0.00 O ATOM 329 CB ALA A 26 -2.012 8.235 9.277 1.00 0.00 C ATOM 0 H ALA A 26 0.162 8.269 8.127 1.00 0.00 H new ATOM 0 HA ALA A 26 -0.953 6.493 9.923 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -2.921 7.987 9.825 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.397 8.905 9.878 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.275 8.727 8.341 1.00 0.00 H new ATOM 335 N HIS A 27 -2.209 6.188 6.897 1.00 0.00 N ATOM 336 CA HIS A 27 -3.011 5.319 6.044 1.00 0.00 C ATOM 337 C HIS A 27 -2.520 3.876 6.123 1.00 0.00 C ATOM 338 O HIS A 27 -3.314 2.947 6.278 1.00 0.00 O ATOM 339 CB HIS A 27 -2.964 5.807 4.595 1.00 0.00 C ATOM 340 CG HIS A 27 -3.782 7.037 4.351 1.00 0.00 C ATOM 341 ND1 HIS A 27 -3.544 7.904 3.306 1.00 0.00 N ATOM 342 CD2 HIS A 27 -4.842 7.544 5.024 1.00 0.00 C ATOM 343 CE1 HIS A 27 -4.420 8.892 3.347 1.00 0.00 C ATOM 344 NE2 HIS A 27 -5.220 8.696 4.380 1.00 0.00 N ATOM 0 H HIS A 27 -1.748 6.954 6.405 1.00 0.00 H new ATOM 0 HA HIS A 27 -4.041 5.354 6.398 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -1.928 6.009 4.322 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -3.317 5.010 3.940 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -5.304 7.121 5.904 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -4.473 9.719 2.654 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -5.993 9.302 4.654 1.00 0.00 H new ATOM 352 N LEU A 28 -1.208 3.696 6.016 1.00 0.00 N ATOM 353 CA LEU A 28 -0.611 2.367 6.075 1.00 0.00 C ATOM 354 C LEU A 28 -0.789 1.751 7.459 1.00 0.00 C ATOM 355 O LEU A 28 -1.120 0.573 7.587 1.00 0.00 O ATOM 356 CB LEU A 28 0.875 2.438 5.722 1.00 0.00 C ATOM 357 CG LEU A 28 1.712 1.211 6.089 1.00 0.00 C ATOM 358 CD1 LEU A 28 1.411 0.058 5.144 1.00 0.00 C ATOM 359 CD2 LEU A 28 3.195 1.550 6.065 1.00 0.00 C ATOM 0 H LEU A 28 -0.538 4.454 5.888 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.120 1.734 5.348 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.965 2.607 4.649 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.305 3.308 6.219 1.00 0.00 H new ATOM 0 HG LEU A 28 1.447 0.903 7.101 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.015 -0.806 5.420 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.355 -0.202 5.212 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.647 0.354 4.122 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.775 0.665 6.329 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.476 1.884 5.066 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.398 2.344 6.783 1.00 0.00 H new ATOM 371 N ASN A 29 -0.568 2.557 8.492 1.00 0.00 N ATOM 372 CA ASN A 29 -0.705 2.092 9.868 1.00 0.00 C ATOM 373 C ASN A 29 -2.088 1.493 10.104 1.00 0.00 C ATOM 374 O ASN A 29 -2.213 0.341 10.517 1.00 0.00 O ATOM 375 CB ASN A 29 -0.461 3.244 10.844 1.00 0.00 C ATOM 376 CG ASN A 29 -1.136 3.019 12.184 1.00 0.00 C ATOM 377 OD1 ASN A 29 -1.383 1.881 12.584 1.00 0.00 O ATOM 378 ND2 ASN A 29 -1.438 4.106 12.884 1.00 0.00 N ATOM 0 H ASN A 29 -0.293 3.535 8.403 1.00 0.00 H new ATOM 0 HA ASN A 29 0.041 1.316 10.040 1.00 0.00 H new ATOM 0 HB2 ASN A 29 0.611 3.367 10.996 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -0.829 4.172 10.406 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -1.893 4.017 13.792 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -1.215 5.030 12.513 1.00 0.00 H new ATOM 385 N GLN A 30 -3.122 2.285 9.840 1.00 0.00 N ATOM 386 CA GLN A 30 -4.496 1.833 10.024 1.00 0.00 C ATOM 387 C GLN A 30 -4.704 0.456 9.402 1.00 0.00 C ATOM 388 O GLN A 30 -5.310 -0.427 10.011 1.00 0.00 O ATOM 389 CB GLN A 30 -5.473 2.836 9.408 1.00 0.00 C ATOM 390 CG GLN A 30 -5.919 3.923 10.374 1.00 0.00 C ATOM 391 CD GLN A 30 -4.757 4.571 11.100 1.00 0.00 C ATOM 392 OE1 GLN A 30 -4.194 5.563 10.635 1.00 0.00 O ATOM 393 NE2 GLN A 30 -4.390 4.012 12.248 1.00 0.00 N ATOM 0 H GLN A 30 -3.035 3.242 9.498 1.00 0.00 H new ATOM 0 HA GLN A 30 -4.687 1.761 11.095 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -5.004 3.302 8.541 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -6.351 2.300 9.046 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -6.471 4.686 9.826 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -6.606 3.495 11.104 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -4.884 3.191 12.596 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.614 4.404 12.781 1.00 0.00 H new ATOM 402 N HIS A 31 -4.199 0.279 8.186 1.00 0.00 N ATOM 403 CA HIS A 31 -4.329 -0.992 7.481 1.00 0.00 C ATOM 404 C HIS A 31 -3.703 -2.126 8.286 1.00 0.00 C ATOM 405 O HIS A 31 -4.351 -3.136 8.564 1.00 0.00 O ATOM 406 CB HIS A 31 -3.672 -0.905 6.103 1.00 0.00 C ATOM 407 CG HIS A 31 -3.689 -2.199 5.349 1.00 0.00 C ATOM 408 ND1 HIS A 31 -4.851 -2.805 4.921 1.00 0.00 N ATOM 409 CD2 HIS A 31 -2.677 -3.001 4.944 1.00 0.00 C ATOM 410 CE1 HIS A 31 -4.553 -3.925 4.288 1.00 0.00 C ATOM 411 NE2 HIS A 31 -3.240 -4.067 4.287 1.00 0.00 N ATOM 0 H HIS A 31 -3.696 0.999 7.668 1.00 0.00 H new ATOM 0 HA HIS A 31 -5.391 -1.203 7.356 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -4.183 -0.144 5.513 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.639 -0.577 6.222 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -5.794 -2.445 5.070 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.623 -2.834 5.107 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -5.263 -4.609 3.846 1.00 0.00 H new ATOM 419 N LEU A 32 -2.439 -1.954 8.657 1.00 0.00 N ATOM 420 CA LEU A 32 -1.724 -2.963 9.430 1.00 0.00 C ATOM 421 C LEU A 32 -2.642 -3.610 10.463 1.00 0.00 C ATOM 422 O LEU A 32 -2.480 -4.781 10.805 1.00 0.00 O ATOM 423 CB LEU A 32 -0.514 -2.338 10.127 1.00 0.00 C ATOM 424 CG LEU A 32 0.595 -1.821 9.210 1.00 0.00 C ATOM 425 CD1 LEU A 32 1.678 -1.127 10.022 1.00 0.00 C ATOM 426 CD2 LEU A 32 1.186 -2.960 8.392 1.00 0.00 C ATOM 0 H LEU A 32 -1.888 -1.125 8.435 1.00 0.00 H new ATOM 0 HA LEU A 32 -1.380 -3.735 8.742 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -0.863 -1.510 10.744 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -0.085 -3.080 10.801 1.00 0.00 H new ATOM 0 HG LEU A 32 0.162 -1.094 8.523 1.00 0.00 H new ATOM 0 HD11 LEU A 32 2.459 -0.766 9.353 1.00 0.00 H new ATOM 0 HD12 LEU A 32 1.245 -0.285 10.562 1.00 0.00 H new ATOM 0 HD13 LEU A 32 2.108 -1.832 10.733 1.00 0.00 H new ATOM 0 HD21 LEU A 32 1.974 -2.573 7.745 1.00 0.00 H new ATOM 0 HD22 LEU A 32 1.603 -3.711 9.063 1.00 0.00 H new ATOM 0 HD23 LEU A 32 0.405 -3.413 7.781 1.00 0.00 H new ATOM 438 N ARG A 33 -3.607 -2.839 10.954 1.00 0.00 N ATOM 439 CA ARG A 33 -4.551 -3.337 11.946 1.00 0.00 C ATOM 440 C ARG A 33 -5.163 -4.661 11.499 1.00 0.00 C ATOM 441 O ARG A 33 -5.198 -5.629 12.259 1.00 0.00 O ATOM 442 CB ARG A 33 -5.658 -2.309 12.190 1.00 0.00 C ATOM 443 CG ARG A 33 -5.160 -1.015 12.814 1.00 0.00 C ATOM 444 CD ARG A 33 -6.256 0.038 12.860 1.00 0.00 C ATOM 445 NE ARG A 33 -7.204 -0.205 13.944 1.00 0.00 N ATOM 446 CZ ARG A 33 -6.941 0.049 15.221 1.00 0.00 C ATOM 447 NH1 ARG A 33 -5.766 0.552 15.572 1.00 0.00 N ATOM 448 NH2 ARG A 33 -7.856 -0.200 16.150 1.00 0.00 N ATOM 0 H ARG A 33 -3.755 -1.868 10.681 1.00 0.00 H new ATOM 0 HA ARG A 33 -4.007 -3.503 12.876 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -6.146 -2.081 11.242 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -6.414 -2.749 12.840 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -4.800 -1.212 13.824 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.313 -0.636 12.242 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -5.807 1.023 12.985 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -6.788 0.049 11.909 1.00 0.00 H new ATOM 0 HE ARG A 33 -8.118 -0.591 13.708 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -5.061 0.745 14.861 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -5.567 0.746 16.553 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -8.761 -0.587 15.883 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -7.654 -0.005 17.130 1.00 0.00 H new ATOM 462 N VAL A 34 -5.644 -4.697 10.260 1.00 0.00 N ATOM 463 CA VAL A 34 -6.253 -5.902 9.711 1.00 0.00 C ATOM 464 C VAL A 34 -5.351 -7.114 9.911 1.00 0.00 C ATOM 465 O VAL A 34 -5.811 -8.256 9.877 1.00 0.00 O ATOM 466 CB VAL A 34 -6.556 -5.743 8.209 1.00 0.00 C ATOM 467 CG1 VAL A 34 -7.611 -4.670 7.987 1.00 0.00 C ATOM 468 CG2 VAL A 34 -5.284 -5.418 7.441 1.00 0.00 C ATOM 0 H VAL A 34 -5.623 -3.905 9.618 1.00 0.00 H new ATOM 0 HA VAL A 34 -7.189 -6.057 10.248 1.00 0.00 H new ATOM 0 HB VAL A 34 -6.949 -6.688 7.834 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -7.812 -4.572 6.920 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -8.529 -4.949 8.505 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -7.250 -3.718 8.377 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -5.516 -5.309 6.382 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -4.860 -4.487 7.817 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -4.563 -6.225 7.573 1.00 0.00 H new ATOM 478 N HIS A 35 -4.063 -6.859 10.120 1.00 0.00 N ATOM 479 CA HIS A 35 -3.095 -7.930 10.327 1.00 0.00 C ATOM 480 C HIS A 35 -2.758 -8.079 11.807 1.00 0.00 C ATOM 481 O HIS A 35 -1.590 -8.200 12.180 1.00 0.00 O ATOM 482 CB HIS A 35 -1.821 -7.656 9.526 1.00 0.00 C ATOM 483 CG HIS A 35 -2.072 -7.386 8.075 1.00 0.00 C ATOM 484 ND1 HIS A 35 -2.927 -8.146 7.305 1.00 0.00 N ATOM 485 CD2 HIS A 35 -1.576 -6.432 7.253 1.00 0.00 C ATOM 486 CE1 HIS A 35 -2.944 -7.673 6.072 1.00 0.00 C ATOM 487 NE2 HIS A 35 -2.133 -6.632 6.014 1.00 0.00 N ATOM 0 H HIS A 35 -3.666 -5.920 10.150 1.00 0.00 H new ATOM 0 HA HIS A 35 -3.541 -8.862 9.979 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.304 -6.801 9.962 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.153 -8.512 9.617 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -3.463 -8.948 7.636 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.873 -5.657 7.522 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -3.523 -8.070 5.251 1.00 0.00 H new ATOM 495 N THR A 36 -3.788 -8.068 12.648 1.00 0.00 N ATOM 496 CA THR A 36 -3.601 -8.200 14.087 1.00 0.00 C ATOM 497 C THR A 36 -3.966 -9.602 14.563 1.00 0.00 C ATOM 498 O THR A 36 -3.501 -10.051 15.610 1.00 0.00 O ATOM 499 CB THR A 36 -4.447 -7.171 14.860 1.00 0.00 C ATOM 500 OG1 THR A 36 -4.134 -7.229 16.256 1.00 0.00 O ATOM 501 CG2 THR A 36 -5.933 -7.431 14.657 1.00 0.00 C ATOM 0 H THR A 36 -4.760 -7.969 12.357 1.00 0.00 H new ATOM 0 HA THR A 36 -2.546 -8.015 14.287 1.00 0.00 H new ATOM 0 HB THR A 36 -4.212 -6.178 14.476 1.00 0.00 H new ATOM 0 HG1 THR A 36 -4.675 -6.571 16.740 1.00 0.00 H new ATOM 0 HG21 THR A 36 -6.511 -6.692 15.212 1.00 0.00 H new ATOM 0 HG22 THR A 36 -6.174 -7.358 13.596 1.00 0.00 H new ATOM 0 HG23 THR A 36 -6.180 -8.430 15.017 1.00 0.00 H new ATOM 509 N GLN A 37 -4.799 -10.287 13.787 1.00 0.00 N ATOM 510 CA GLN A 37 -5.226 -11.638 14.130 1.00 0.00 C ATOM 511 C GLN A 37 -5.017 -12.590 12.957 1.00 0.00 C ATOM 512 O GLN A 37 -5.156 -12.200 11.798 1.00 0.00 O ATOM 513 CB GLN A 37 -6.697 -11.640 14.549 1.00 0.00 C ATOM 514 CG GLN A 37 -7.047 -12.741 15.537 1.00 0.00 C ATOM 515 CD GLN A 37 -8.540 -12.989 15.630 1.00 0.00 C ATOM 516 OE1 GLN A 37 -9.290 -12.687 14.701 1.00 0.00 O ATOM 517 NE2 GLN A 37 -8.979 -13.543 16.754 1.00 0.00 N ATOM 0 H GLN A 37 -5.192 -9.929 12.916 1.00 0.00 H new ATOM 0 HA GLN A 37 -4.617 -11.983 14.966 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -6.941 -10.675 14.992 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -7.319 -11.749 13.661 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -6.547 -13.663 15.240 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -6.665 -12.475 16.522 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -8.322 -13.777 17.498 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -9.974 -13.735 16.873 1.00 0.00 H new ATOM 526 N GLU A 38 -4.682 -13.838 13.266 1.00 0.00 N ATOM 527 CA GLU A 38 -4.453 -14.845 12.236 1.00 0.00 C ATOM 528 C GLU A 38 -5.385 -14.628 11.047 1.00 0.00 C ATOM 529 O GLU A 38 -6.558 -14.293 11.215 1.00 0.00 O ATOM 530 CB GLU A 38 -4.658 -16.249 12.809 1.00 0.00 C ATOM 531 CG GLU A 38 -6.086 -16.525 13.246 1.00 0.00 C ATOM 532 CD GLU A 38 -6.171 -17.585 14.327 1.00 0.00 C ATOM 533 OE1 GLU A 38 -5.892 -17.261 15.500 1.00 0.00 O ATOM 534 OE2 GLU A 38 -6.515 -18.740 13.999 1.00 0.00 O ATOM 0 H GLU A 38 -4.563 -14.176 14.221 1.00 0.00 H new ATOM 0 HA GLU A 38 -3.423 -14.748 11.892 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -4.368 -16.984 12.059 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -3.993 -16.385 13.662 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -6.535 -15.602 13.612 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -6.671 -16.844 12.383 1.00 0.00 H new ATOM 541 N THR A 39 -4.854 -14.820 9.843 1.00 0.00 N ATOM 542 CA THR A 39 -5.635 -14.644 8.626 1.00 0.00 C ATOM 543 C THR A 39 -5.989 -15.989 8.001 1.00 0.00 C ATOM 544 O THR A 39 -5.255 -16.967 8.150 1.00 0.00 O ATOM 545 CB THR A 39 -4.878 -13.793 7.590 1.00 0.00 C ATOM 546 OG1 THR A 39 -5.682 -13.617 6.418 1.00 0.00 O ATOM 547 CG2 THR A 39 -3.558 -14.448 7.212 1.00 0.00 C ATOM 0 H THR A 39 -3.885 -15.098 9.686 1.00 0.00 H new ATOM 0 HA THR A 39 -6.551 -14.126 8.911 1.00 0.00 H new ATOM 0 HB THR A 39 -4.668 -12.820 8.035 1.00 0.00 H new ATOM 0 HG1 THR A 39 -5.194 -13.073 5.765 1.00 0.00 H new ATOM 0 HG21 THR A 39 -3.041 -13.829 6.479 1.00 0.00 H new ATOM 0 HG22 THR A 39 -2.936 -14.553 8.101 1.00 0.00 H new ATOM 0 HG23 THR A 39 -3.749 -15.432 6.785 1.00 0.00 H new ATOM 555 N LEU A 40 -7.116 -16.032 7.299 1.00 0.00 N ATOM 556 CA LEU A 40 -7.567 -17.257 6.650 1.00 0.00 C ATOM 557 C LEU A 40 -7.963 -18.307 7.683 1.00 0.00 C ATOM 558 O LEU A 40 -7.535 -19.459 7.608 1.00 0.00 O ATOM 559 CB LEU A 40 -6.469 -17.810 5.740 1.00 0.00 C ATOM 560 CG LEU A 40 -6.942 -18.601 4.520 1.00 0.00 C ATOM 561 CD1 LEU A 40 -7.895 -19.710 4.940 1.00 0.00 C ATOM 562 CD2 LEU A 40 -7.608 -17.677 3.511 1.00 0.00 C ATOM 0 H LEU A 40 -7.734 -15.232 7.165 1.00 0.00 H new ATOM 0 HA LEU A 40 -8.443 -17.018 6.048 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -5.859 -16.976 5.393 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -5.821 -18.453 6.336 1.00 0.00 H new ATOM 0 HG LEU A 40 -6.072 -19.057 4.047 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -8.221 -20.262 4.059 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -7.385 -20.388 5.625 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -8.762 -19.276 5.438 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -7.938 -18.257 2.649 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -8.468 -17.192 3.974 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -6.895 -16.919 3.186 1.00 0.00 H new ATOM 574 N SER A 41 -8.786 -17.902 8.646 1.00 0.00 N ATOM 575 CA SER A 41 -9.239 -18.807 9.695 1.00 0.00 C ATOM 576 C SER A 41 -10.670 -19.267 9.436 1.00 0.00 C ATOM 577 O SER A 41 -11.623 -18.694 9.962 1.00 0.00 O ATOM 578 CB SER A 41 -9.150 -18.124 11.061 1.00 0.00 C ATOM 579 OG SER A 41 -9.695 -18.945 12.079 1.00 0.00 O ATOM 0 H SER A 41 -9.152 -16.953 8.721 1.00 0.00 H new ATOM 0 HA SER A 41 -8.589 -19.682 9.691 1.00 0.00 H new ATOM 0 HB2 SER A 41 -8.109 -17.898 11.291 1.00 0.00 H new ATOM 0 HB3 SER A 41 -9.684 -17.174 11.031 1.00 0.00 H new ATOM 0 HG SER A 41 -9.624 -18.486 12.942 1.00 0.00 H new ATOM 585 N GLY A 42 -10.813 -20.307 8.620 1.00 0.00 N ATOM 586 CA GLY A 42 -12.130 -20.827 8.304 1.00 0.00 C ATOM 587 C GLY A 42 -12.233 -21.316 6.873 1.00 0.00 C ATOM 588 O GLY A 42 -11.889 -22.455 6.557 1.00 0.00 O ATOM 0 H GLY A 42 -10.040 -20.799 8.172 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -12.366 -21.647 8.983 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -12.874 -20.049 8.473 1.00 0.00 H new ATOM 592 N PRO A 43 -12.717 -20.442 5.978 1.00 0.00 N ATOM 593 CA PRO A 43 -12.876 -20.769 4.558 1.00 0.00 C ATOM 594 C PRO A 43 -11.537 -20.910 3.842 1.00 0.00 C ATOM 595 O PRO A 43 -10.883 -19.916 3.526 1.00 0.00 O ATOM 596 CB PRO A 43 -13.655 -19.574 4.003 1.00 0.00 C ATOM 597 CG PRO A 43 -13.330 -18.449 4.924 1.00 0.00 C ATOM 598 CD PRO A 43 -13.146 -19.066 6.283 1.00 0.00 C ATOM 0 HA PRO A 43 -13.378 -21.726 4.415 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -13.356 -19.347 2.980 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -14.726 -19.774 3.985 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -12.425 -17.932 4.604 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -14.132 -17.711 4.936 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -12.397 -18.532 6.869 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -14.071 -19.052 6.859 1.00 0.00 H new ATOM 606 N SER A 44 -11.135 -22.151 3.588 1.00 0.00 N ATOM 607 CA SER A 44 -9.871 -22.422 2.912 1.00 0.00 C ATOM 608 C SER A 44 -10.085 -23.328 1.704 1.00 0.00 C ATOM 609 O SER A 44 -10.733 -24.371 1.802 1.00 0.00 O ATOM 610 CB SER A 44 -8.879 -23.070 3.880 1.00 0.00 C ATOM 611 OG SER A 44 -7.704 -23.484 3.205 1.00 0.00 O ATOM 0 H SER A 44 -11.666 -22.985 3.840 1.00 0.00 H new ATOM 0 HA SER A 44 -9.462 -21.473 2.565 1.00 0.00 H new ATOM 0 HB2 SER A 44 -8.620 -22.362 4.667 1.00 0.00 H new ATOM 0 HB3 SER A 44 -9.346 -23.928 4.364 1.00 0.00 H new ATOM 0 HG SER A 44 -7.086 -23.893 3.846 1.00 0.00 H new ATOM 617 N SER A 45 -9.537 -22.922 0.563 1.00 0.00 N ATOM 618 CA SER A 45 -9.670 -23.695 -0.667 1.00 0.00 C ATOM 619 C SER A 45 -8.907 -25.012 -0.566 1.00 0.00 C ATOM 620 O SER A 45 -7.868 -25.093 0.087 1.00 0.00 O ATOM 621 CB SER A 45 -9.158 -22.885 -1.860 1.00 0.00 C ATOM 622 OG SER A 45 -9.803 -23.280 -3.058 1.00 0.00 O ATOM 0 H SER A 45 -8.997 -22.062 0.465 1.00 0.00 H new ATOM 0 HA SER A 45 -10.727 -23.918 -0.815 1.00 0.00 H new ATOM 0 HB2 SER A 45 -9.330 -21.823 -1.684 1.00 0.00 H new ATOM 0 HB3 SER A 45 -8.081 -23.021 -1.961 1.00 0.00 H new ATOM 0 HG SER A 45 -9.460 -22.747 -3.805 1.00 0.00 H new ATOM 628 N GLY A 46 -9.432 -26.044 -1.220 1.00 0.00 N ATOM 629 CA GLY A 46 -8.789 -27.345 -1.192 1.00 0.00 C ATOM 630 C GLY A 46 -8.899 -28.074 -2.517 1.00 0.00 C ATOM 631 O GLY A 46 -9.962 -28.038 -3.135 1.00 0.00 O ATOM 0 H GLY A 46 -10.291 -26.002 -1.769 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -7.737 -27.222 -0.935 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -9.240 -27.953 -0.408 1.00 0.00 H new TER 635 GLY A 46 HETATM 636 ZN ZN A 201 -1.872 -5.532 4.343 1.00 0.00 ZN