USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=16 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 Single : A 1 GLY N :NH3+ -114:sc= 0.0821 (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 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc=-0.00204 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.242 X(o=-0.24,f=-0.24) USER MOD Single : A 20 LYS NZ :NH3+ 131:sc= -0.73 (180deg=-1.16) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.431 K(o=-0.43,f=-2.4!) USER MOD Single : A 25 ASN : amide:sc= -1.09 K(o=-1.1,f=-5.7!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS :FLIP no HD1:sc= -0.185 F(o=-1.2,f=-0.19) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -1.68 X(o=-1.7,f=-2.1!) USER MOD Single : A 36 THR OG1 : rot 47:sc= 0.297 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 42:sc= 0.837 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.298 -29.455 -4.199 1.00 0.00 N ATOM 2 CA GLY A 1 9.546 -28.216 -4.139 1.00 0.00 C ATOM 3 C GLY A 1 8.048 -28.443 -4.188 1.00 0.00 C ATOM 4 O GLY A 1 7.590 -29.527 -4.549 1.00 0.00 O ATOM 0 H1 GLY A 1 10.798 -29.602 -3.299 1.00 0.00 H new ATOM 0 H2 GLY A 1 9.647 -30.248 -4.367 1.00 0.00 H new ATOM 0 H3 GLY A 1 10.989 -29.404 -4.975 1.00 0.00 H new ATOM 0 HA2 GLY A 1 9.800 -27.685 -3.222 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.841 -27.575 -4.970 1.00 0.00 H new ATOM 8 N SER A 2 7.284 -27.420 -3.821 1.00 0.00 N ATOM 9 CA SER A 2 5.828 -27.515 -3.819 1.00 0.00 C ATOM 10 C SER A 2 5.193 -26.130 -3.746 1.00 0.00 C ATOM 11 O SER A 2 5.515 -25.334 -2.864 1.00 0.00 O ATOM 12 CB SER A 2 5.354 -28.369 -2.642 1.00 0.00 C ATOM 13 OG SER A 2 3.940 -28.453 -2.610 1.00 0.00 O ATOM 0 H SER A 2 7.648 -26.516 -3.521 1.00 0.00 H new ATOM 0 HA SER A 2 5.518 -27.988 -4.751 1.00 0.00 H new ATOM 0 HB2 SER A 2 5.779 -29.370 -2.720 1.00 0.00 H new ATOM 0 HB3 SER A 2 5.717 -27.940 -1.708 1.00 0.00 H new ATOM 0 HG SER A 2 3.662 -29.006 -1.850 1.00 0.00 H new ATOM 19 N SER A 3 4.290 -25.850 -4.680 1.00 0.00 N ATOM 20 CA SER A 3 3.611 -24.560 -4.724 1.00 0.00 C ATOM 21 C SER A 3 2.462 -24.515 -3.722 1.00 0.00 C ATOM 22 O SER A 3 1.343 -24.925 -4.025 1.00 0.00 O ATOM 23 CB SER A 3 3.084 -24.286 -6.134 1.00 0.00 C ATOM 24 OG SER A 3 4.138 -23.941 -7.015 1.00 0.00 O ATOM 0 H SER A 3 4.012 -26.499 -5.416 1.00 0.00 H new ATOM 0 HA SER A 3 4.333 -23.788 -4.456 1.00 0.00 H new ATOM 0 HB2 SER A 3 2.566 -25.168 -6.510 1.00 0.00 H new ATOM 0 HB3 SER A 3 2.354 -23.477 -6.102 1.00 0.00 H new ATOM 0 HG SER A 3 3.775 -23.773 -7.910 1.00 0.00 H new ATOM 30 N GLY A 4 2.750 -24.014 -2.524 1.00 0.00 N ATOM 31 CA GLY A 4 1.732 -23.925 -1.494 1.00 0.00 C ATOM 32 C GLY A 4 1.879 -22.681 -0.640 1.00 0.00 C ATOM 33 O GLY A 4 2.966 -22.386 -0.143 1.00 0.00 O ATOM 0 H GLY A 4 3.670 -23.669 -2.249 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.747 -23.928 -1.960 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.786 -24.808 -0.857 1.00 0.00 H new ATOM 37 N SER A 5 0.782 -21.949 -0.469 1.00 0.00 N ATOM 38 CA SER A 5 0.795 -20.727 0.326 1.00 0.00 C ATOM 39 C SER A 5 -0.326 -20.740 1.361 1.00 0.00 C ATOM 40 O SER A 5 -1.506 -20.693 1.013 1.00 0.00 O ATOM 41 CB SER A 5 0.655 -19.502 -0.580 1.00 0.00 C ATOM 42 OG SER A 5 0.969 -18.311 0.121 1.00 0.00 O ATOM 0 H SER A 5 -0.126 -22.181 -0.870 1.00 0.00 H new ATOM 0 HA SER A 5 1.749 -20.674 0.850 1.00 0.00 H new ATOM 0 HB2 SER A 5 1.315 -19.605 -1.441 1.00 0.00 H new ATOM 0 HB3 SER A 5 -0.364 -19.444 -0.964 1.00 0.00 H new ATOM 0 HG SER A 5 0.874 -17.543 -0.480 1.00 0.00 H new ATOM 48 N SER A 6 0.051 -20.804 2.633 1.00 0.00 N ATOM 49 CA SER A 6 -0.922 -20.827 3.719 1.00 0.00 C ATOM 50 C SER A 6 -2.054 -19.839 3.455 1.00 0.00 C ATOM 51 O SER A 6 -3.227 -20.209 3.453 1.00 0.00 O ATOM 52 CB SER A 6 -0.241 -20.496 5.049 1.00 0.00 C ATOM 53 OG SER A 6 -1.176 -20.494 6.113 1.00 0.00 O ATOM 0 H SER A 6 1.024 -20.841 2.938 1.00 0.00 H new ATOM 0 HA SER A 6 -1.344 -21.830 3.775 1.00 0.00 H new ATOM 0 HB2 SER A 6 0.543 -21.225 5.251 1.00 0.00 H new ATOM 0 HB3 SER A 6 0.241 -19.520 4.982 1.00 0.00 H new ATOM 0 HG SER A 6 -0.716 -20.281 6.952 1.00 0.00 H new ATOM 59 N GLY A 7 -1.692 -18.579 3.232 1.00 0.00 N ATOM 60 CA GLY A 7 -2.688 -17.557 2.970 1.00 0.00 C ATOM 61 C GLY A 7 -2.284 -16.630 1.840 1.00 0.00 C ATOM 62 O GLY A 7 -1.382 -15.807 1.996 1.00 0.00 O ATOM 0 H GLY A 7 -0.727 -18.248 3.228 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.637 -18.033 2.723 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.851 -16.972 3.875 1.00 0.00 H new ATOM 66 N SER A 8 -2.952 -16.765 0.699 1.00 0.00 N ATOM 67 CA SER A 8 -2.654 -15.937 -0.463 1.00 0.00 C ATOM 68 C SER A 8 -2.790 -14.455 -0.124 1.00 0.00 C ATOM 69 O SER A 8 -1.821 -13.700 -0.191 1.00 0.00 O ATOM 70 CB SER A 8 -3.587 -16.293 -1.623 1.00 0.00 C ATOM 71 OG SER A 8 -4.943 -16.271 -1.212 1.00 0.00 O ATOM 0 H SER A 8 -3.703 -17.440 0.555 1.00 0.00 H new ATOM 0 HA SER A 8 -1.624 -16.131 -0.761 1.00 0.00 H new ATOM 0 HB2 SER A 8 -3.440 -15.588 -2.441 1.00 0.00 H new ATOM 0 HB3 SER A 8 -3.336 -17.282 -2.006 1.00 0.00 H new ATOM 0 HG SER A 8 -5.519 -16.500 -1.971 1.00 0.00 H new ATOM 77 N GLY A 9 -4.001 -14.046 0.241 1.00 0.00 N ATOM 78 CA GLY A 9 -4.243 -12.658 0.586 1.00 0.00 C ATOM 79 C GLY A 9 -4.243 -11.751 -0.629 1.00 0.00 C ATOM 80 O GLY A 9 -3.184 -11.346 -1.108 1.00 0.00 O ATOM 0 H GLY A 9 -4.819 -14.652 0.304 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.202 -12.576 1.097 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.478 -12.322 1.287 1.00 0.00 H new ATOM 84 N GLU A 10 -5.433 -11.432 -1.128 1.00 0.00 N ATOM 85 CA GLU A 10 -5.564 -10.569 -2.296 1.00 0.00 C ATOM 86 C GLU A 10 -5.896 -9.139 -1.881 1.00 0.00 C ATOM 87 O GLU A 10 -7.051 -8.715 -1.936 1.00 0.00 O ATOM 88 CB GLU A 10 -6.649 -11.104 -3.234 1.00 0.00 C ATOM 89 CG GLU A 10 -6.164 -12.206 -4.160 1.00 0.00 C ATOM 90 CD GLU A 10 -6.059 -13.549 -3.465 1.00 0.00 C ATOM 91 OE1 GLU A 10 -6.870 -13.808 -2.550 1.00 0.00 O ATOM 92 OE2 GLU A 10 -5.168 -14.342 -3.834 1.00 0.00 O ATOM 0 H GLU A 10 -6.319 -11.758 -0.742 1.00 0.00 H new ATOM 0 HA GLU A 10 -4.609 -10.564 -2.821 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -7.479 -11.482 -2.637 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -7.036 -10.281 -3.834 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -6.847 -12.291 -5.006 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -5.189 -11.933 -4.564 1.00 0.00 H new ATOM 99 N LYS A 11 -4.874 -8.398 -1.465 1.00 0.00 N ATOM 100 CA LYS A 11 -5.054 -7.015 -1.041 1.00 0.00 C ATOM 101 C LYS A 11 -4.834 -6.055 -2.206 1.00 0.00 C ATOM 102 O LYS A 11 -4.042 -6.313 -3.113 1.00 0.00 O ATOM 103 CB LYS A 11 -4.089 -6.680 0.099 1.00 0.00 C ATOM 104 CG LYS A 11 -4.653 -6.971 1.479 1.00 0.00 C ATOM 105 CD LYS A 11 -4.408 -8.413 1.888 1.00 0.00 C ATOM 106 CE LYS A 11 -5.519 -9.328 1.397 1.00 0.00 C ATOM 107 NZ LYS A 11 -6.637 -9.419 2.377 1.00 0.00 N ATOM 0 H LYS A 11 -3.912 -8.733 -1.413 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.079 -6.900 -0.688 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.169 -7.249 -0.036 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.822 -5.625 0.040 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.196 -6.302 2.208 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.724 -6.767 1.486 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -3.453 -8.750 1.484 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.336 -8.477 2.974 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.900 -8.958 0.445 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.115 -10.324 1.214 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -7.374 -10.052 2.005 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -6.279 -9.796 3.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.040 -8.473 2.533 1.00 0.00 H new ATOM 121 N PRO A 12 -5.550 -4.921 -2.183 1.00 0.00 N ATOM 122 CA PRO A 12 -5.448 -3.899 -3.229 1.00 0.00 C ATOM 123 C PRO A 12 -4.109 -3.171 -3.200 1.00 0.00 C ATOM 124 O PRO A 12 -3.864 -2.270 -4.002 1.00 0.00 O ATOM 125 CB PRO A 12 -6.589 -2.935 -2.896 1.00 0.00 C ATOM 126 CG PRO A 12 -6.814 -3.106 -1.433 1.00 0.00 C ATOM 127 CD PRO A 12 -6.513 -4.548 -1.133 1.00 0.00 C ATOM 0 HA PRO A 12 -5.514 -4.330 -4.228 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.322 -1.906 -3.138 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.487 -3.173 -3.465 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.166 -2.444 -0.859 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.841 -2.858 -1.165 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.089 -4.671 -0.137 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.412 -5.163 -1.175 1.00 0.00 H new ATOM 135 N TYR A 13 -3.246 -3.566 -2.271 1.00 0.00 N ATOM 136 CA TYR A 13 -1.932 -2.949 -2.136 1.00 0.00 C ATOM 137 C TYR A 13 -0.866 -3.997 -1.829 1.00 0.00 C ATOM 138 O TYR A 13 -0.900 -4.648 -0.785 1.00 0.00 O ATOM 139 CB TYR A 13 -1.954 -1.890 -1.032 1.00 0.00 C ATOM 140 CG TYR A 13 -3.054 -0.866 -1.197 1.00 0.00 C ATOM 141 CD1 TYR A 13 -2.899 0.219 -2.050 1.00 0.00 C ATOM 142 CD2 TYR A 13 -4.250 -0.985 -0.500 1.00 0.00 C ATOM 143 CE1 TYR A 13 -3.901 1.157 -2.203 1.00 0.00 C ATOM 144 CE2 TYR A 13 -5.259 -0.053 -0.647 1.00 0.00 C ATOM 145 CZ TYR A 13 -5.079 1.017 -1.499 1.00 0.00 C ATOM 146 OH TYR A 13 -6.081 1.948 -1.650 1.00 0.00 O ATOM 0 H TYR A 13 -3.433 -4.311 -1.600 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.684 -2.472 -3.084 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.071 -2.385 -0.068 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.992 -1.378 -1.012 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.978 0.331 -2.604 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.393 -1.821 0.169 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.763 1.995 -2.870 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.183 -0.161 -0.098 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.843 1.703 -1.085 1.00 0.00 H new ATOM 156 N LYS A 14 0.081 -4.154 -2.748 1.00 0.00 N ATOM 157 CA LYS A 14 1.159 -5.121 -2.578 1.00 0.00 C ATOM 158 C LYS A 14 2.473 -4.572 -3.126 1.00 0.00 C ATOM 159 O LYS A 14 2.526 -4.064 -4.246 1.00 0.00 O ATOM 160 CB LYS A 14 0.810 -6.434 -3.282 1.00 0.00 C ATOM 161 CG LYS A 14 2.013 -7.323 -3.542 1.00 0.00 C ATOM 162 CD LYS A 14 2.644 -7.027 -4.892 1.00 0.00 C ATOM 163 CE LYS A 14 3.457 -8.209 -5.399 1.00 0.00 C ATOM 164 NZ LYS A 14 2.611 -9.187 -6.137 1.00 0.00 N ATOM 0 H LYS A 14 0.124 -3.624 -3.618 1.00 0.00 H new ATOM 0 HA LYS A 14 1.280 -5.309 -1.511 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.089 -6.981 -2.675 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.323 -6.209 -4.231 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.752 -7.176 -2.754 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.709 -8.369 -3.503 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.864 -6.784 -5.614 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.287 -6.150 -4.810 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.252 -7.850 -6.053 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.938 -8.707 -4.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.201 -9.977 -6.466 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.868 -9.549 -5.506 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.172 -8.718 -6.955 1.00 0.00 H new ATOM 178 N CYS A 15 3.531 -4.679 -2.329 1.00 0.00 N ATOM 179 CA CYS A 15 4.845 -4.194 -2.734 1.00 0.00 C ATOM 180 C CYS A 15 5.433 -5.072 -3.835 1.00 0.00 C ATOM 181 O CYS A 15 5.448 -6.297 -3.724 1.00 0.00 O ATOM 182 CB CYS A 15 5.792 -4.162 -1.532 1.00 0.00 C ATOM 183 SG CYS A 15 7.531 -3.834 -1.964 1.00 0.00 S ATOM 0 H CYS A 15 3.504 -5.097 -1.399 1.00 0.00 H new ATOM 0 HA CYS A 15 4.728 -3.183 -3.123 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.451 -3.396 -0.835 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.732 -5.117 -1.010 1.00 0.00 H new ATOM 188 N ASN A 16 5.917 -4.436 -4.896 1.00 0.00 N ATOM 189 CA ASN A 16 6.506 -5.158 -6.018 1.00 0.00 C ATOM 190 C ASN A 16 8.015 -5.300 -5.841 1.00 0.00 C ATOM 191 O ASN A 16 8.653 -6.116 -6.506 1.00 0.00 O ATOM 192 CB ASN A 16 6.201 -4.437 -7.332 1.00 0.00 C ATOM 193 CG ASN A 16 7.153 -4.834 -8.444 1.00 0.00 C ATOM 194 OD1 ASN A 16 8.044 -4.069 -8.815 1.00 0.00 O ATOM 195 ND2 ASN A 16 6.969 -6.034 -8.981 1.00 0.00 N ATOM 0 H ASN A 16 5.913 -3.422 -5.003 1.00 0.00 H new ATOM 0 HA ASN A 16 6.066 -6.155 -6.048 1.00 0.00 H new ATOM 0 HB2 ASN A 16 5.178 -4.659 -7.636 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.260 -3.360 -7.174 1.00 0.00 H new ATOM 0 HD21 ASN A 16 7.579 -6.355 -9.733 1.00 0.00 H new ATOM 0 HD22 ASN A 16 6.218 -6.635 -8.642 1.00 0.00 H new ATOM 202 N GLU A 17 8.578 -4.501 -4.940 1.00 0.00 N ATOM 203 CA GLU A 17 10.011 -4.539 -4.677 1.00 0.00 C ATOM 204 C GLU A 17 10.426 -5.895 -4.113 1.00 0.00 C ATOM 205 O GLU A 17 11.293 -6.571 -4.667 1.00 0.00 O ATOM 206 CB GLU A 17 10.402 -3.427 -3.700 1.00 0.00 C ATOM 207 CG GLU A 17 11.860 -3.013 -3.801 1.00 0.00 C ATOM 208 CD GLU A 17 12.808 -4.195 -3.733 1.00 0.00 C ATOM 209 OE1 GLU A 17 12.568 -5.103 -2.910 1.00 0.00 O ATOM 210 OE2 GLU A 17 13.791 -4.211 -4.503 1.00 0.00 O ATOM 0 H GLU A 17 8.064 -3.820 -4.381 1.00 0.00 H new ATOM 0 HA GLU A 17 10.532 -4.384 -5.622 1.00 0.00 H new ATOM 0 HB2 GLU A 17 9.772 -2.556 -3.883 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.197 -3.760 -2.683 1.00 0.00 H new ATOM 0 HG2 GLU A 17 12.018 -2.479 -4.738 1.00 0.00 H new ATOM 0 HG3 GLU A 17 12.093 -2.318 -2.994 1.00 0.00 H new ATOM 217 N CYS A 18 9.801 -6.286 -3.008 1.00 0.00 N ATOM 218 CA CYS A 18 10.104 -7.560 -2.367 1.00 0.00 C ATOM 219 C CYS A 18 8.930 -8.526 -2.497 1.00 0.00 C ATOM 220 O CYS A 18 9.120 -9.732 -2.651 1.00 0.00 O ATOM 221 CB CYS A 18 10.441 -7.345 -0.890 1.00 0.00 C ATOM 222 SG CYS A 18 9.105 -6.565 0.071 1.00 0.00 S ATOM 0 H CYS A 18 9.081 -5.738 -2.537 1.00 0.00 H new ATOM 0 HA CYS A 18 10.968 -7.995 -2.870 1.00 0.00 H new ATOM 0 HB2 CYS A 18 10.684 -8.308 -0.440 1.00 0.00 H new ATOM 0 HB3 CYS A 18 11.335 -6.725 -0.819 1.00 0.00 H new ATOM 227 N GLY A 19 7.717 -7.987 -2.432 1.00 0.00 N ATOM 228 CA GLY A 19 6.530 -8.815 -2.544 1.00 0.00 C ATOM 229 C GLY A 19 5.692 -8.801 -1.282 1.00 0.00 C ATOM 230 O GLY A 19 4.895 -9.709 -1.046 1.00 0.00 O ATOM 0 H GLY A 19 7.535 -6.992 -2.304 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.926 -8.467 -3.382 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.826 -9.840 -2.769 1.00 0.00 H new ATOM 234 N LYS A 20 5.872 -7.768 -0.466 1.00 0.00 N ATOM 235 CA LYS A 20 5.126 -7.637 0.781 1.00 0.00 C ATOM 236 C LYS A 20 3.636 -7.466 0.508 1.00 0.00 C ATOM 237 O LYS A 20 3.189 -7.556 -0.636 1.00 0.00 O ATOM 238 CB LYS A 20 5.648 -6.447 1.589 1.00 0.00 C ATOM 239 CG LYS A 20 6.709 -6.823 2.609 1.00 0.00 C ATOM 240 CD LYS A 20 6.091 -7.183 3.949 1.00 0.00 C ATOM 241 CE LYS A 20 5.412 -8.544 3.902 1.00 0.00 C ATOM 242 NZ LYS A 20 6.341 -9.612 3.440 1.00 0.00 N ATOM 0 H LYS A 20 6.529 -7.008 -0.646 1.00 0.00 H new ATOM 0 HA LYS A 20 5.269 -8.550 1.358 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.061 -5.706 0.904 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.812 -5.974 2.104 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.290 -7.667 2.237 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.402 -5.991 2.738 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.864 -7.187 4.718 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.364 -6.422 4.232 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.034 -8.795 4.893 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.551 -8.498 3.235 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.291 -10.421 4.091 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.069 -9.919 2.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.313 -9.243 3.421 1.00 0.00 H new ATOM 256 N VAL A 21 2.870 -7.216 1.565 1.00 0.00 N ATOM 257 CA VAL A 21 1.429 -7.029 1.439 1.00 0.00 C ATOM 258 C VAL A 21 0.873 -6.234 2.614 1.00 0.00 C ATOM 259 O VAL A 21 1.254 -6.456 3.764 1.00 0.00 O ATOM 260 CB VAL A 21 0.693 -8.379 1.352 1.00 0.00 C ATOM 261 CG1 VAL A 21 -0.812 -8.166 1.314 1.00 0.00 C ATOM 262 CG2 VAL A 21 1.160 -9.163 0.135 1.00 0.00 C ATOM 0 H VAL A 21 3.223 -7.138 2.519 1.00 0.00 H new ATOM 0 HA VAL A 21 1.262 -6.473 0.517 1.00 0.00 H new ATOM 0 HB VAL A 21 0.931 -8.960 2.243 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.315 -9.131 1.253 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -1.129 -7.649 2.219 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.073 -7.565 0.443 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.630 -10.114 0.089 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.954 -8.589 -0.768 1.00 0.00 H new ATOM 0 HG23 VAL A 21 2.231 -9.348 0.211 1.00 0.00 H new ATOM 272 N PHE A 22 -0.031 -5.306 2.319 1.00 0.00 N ATOM 273 CA PHE A 22 -0.640 -4.476 3.352 1.00 0.00 C ATOM 274 C PHE A 22 -2.128 -4.273 3.080 1.00 0.00 C ATOM 275 O PHE A 22 -2.649 -4.710 2.053 1.00 0.00 O ATOM 276 CB PHE A 22 0.065 -3.120 3.429 1.00 0.00 C ATOM 277 CG PHE A 22 1.563 -3.223 3.435 1.00 0.00 C ATOM 278 CD1 PHE A 22 2.275 -3.240 2.246 1.00 0.00 C ATOM 279 CD2 PHE A 22 2.260 -3.304 4.630 1.00 0.00 C ATOM 280 CE1 PHE A 22 3.654 -3.335 2.248 1.00 0.00 C ATOM 281 CE2 PHE A 22 3.639 -3.398 4.638 1.00 0.00 C ATOM 282 CZ PHE A 22 4.337 -3.415 3.446 1.00 0.00 C ATOM 0 H PHE A 22 -0.358 -5.110 1.373 1.00 0.00 H new ATOM 0 HA PHE A 22 -0.530 -4.990 4.307 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.246 -2.509 2.581 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.259 -2.602 4.331 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.746 -3.178 1.306 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.720 -3.294 5.565 1.00 0.00 H new ATOM 0 HE1 PHE A 22 4.197 -3.347 1.314 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.171 -3.458 5.576 1.00 0.00 H new ATOM 0 HZ PHE A 22 5.414 -3.491 3.451 1.00 0.00 H new ATOM 292 N THR A 23 -2.808 -3.608 4.008 1.00 0.00 N ATOM 293 CA THR A 23 -4.236 -3.348 3.870 1.00 0.00 C ATOM 294 C THR A 23 -4.491 -1.932 3.369 1.00 0.00 C ATOM 295 O THR A 23 -5.264 -1.725 2.434 1.00 0.00 O ATOM 296 CB THR A 23 -4.974 -3.548 5.207 1.00 0.00 C ATOM 297 OG1 THR A 23 -4.673 -4.841 5.745 1.00 0.00 O ATOM 298 CG2 THR A 23 -6.478 -3.409 5.021 1.00 0.00 C ATOM 0 H THR A 23 -2.393 -3.239 4.864 1.00 0.00 H new ATOM 0 HA THR A 23 -4.619 -4.062 3.141 1.00 0.00 H new ATOM 0 HB THR A 23 -4.636 -2.778 5.901 1.00 0.00 H new ATOM 0 HG1 THR A 23 -5.145 -4.959 6.596 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.978 -3.554 5.979 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.707 -2.414 4.639 1.00 0.00 H new ATOM 0 HG23 THR A 23 -6.828 -4.159 4.312 1.00 0.00 H new ATOM 306 N GLN A 24 -3.836 -0.960 3.996 1.00 0.00 N ATOM 307 CA GLN A 24 -3.994 0.438 3.611 1.00 0.00 C ATOM 308 C GLN A 24 -2.791 0.920 2.807 1.00 0.00 C ATOM 309 O GLN A 24 -1.681 0.416 2.970 1.00 0.00 O ATOM 310 CB GLN A 24 -4.175 1.313 4.853 1.00 0.00 C ATOM 311 CG GLN A 24 -5.395 0.945 5.683 1.00 0.00 C ATOM 312 CD GLN A 24 -6.670 0.909 4.862 1.00 0.00 C ATOM 313 OE1 GLN A 24 -7.350 -0.115 4.795 1.00 0.00 O ATOM 314 NE2 GLN A 24 -7.001 2.031 4.233 1.00 0.00 N ATOM 0 H GLN A 24 -3.192 -1.114 4.772 1.00 0.00 H new ATOM 0 HA GLN A 24 -4.883 0.518 2.985 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -3.284 1.234 5.476 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -4.256 2.355 4.544 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -5.236 -0.030 6.143 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -5.509 1.665 6.493 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -6.408 2.857 4.316 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -7.848 2.067 3.667 1.00 0.00 H new ATOM 323 N ASN A 25 -3.020 1.899 1.938 1.00 0.00 N ATOM 324 CA ASN A 25 -1.955 2.449 1.107 1.00 0.00 C ATOM 325 C ASN A 25 -0.831 3.016 1.969 1.00 0.00 C ATOM 326 O ASN A 25 0.339 2.684 1.779 1.00 0.00 O ATOM 327 CB ASN A 25 -2.508 3.539 0.188 1.00 0.00 C ATOM 328 CG ASN A 25 -3.122 4.691 0.961 1.00 0.00 C ATOM 329 OD1 ASN A 25 -3.929 4.485 1.868 1.00 0.00 O ATOM 330 ND2 ASN A 25 -2.741 5.912 0.604 1.00 0.00 N ATOM 0 H ASN A 25 -3.934 2.328 1.791 1.00 0.00 H new ATOM 0 HA ASN A 25 -1.550 1.641 0.498 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -1.706 3.917 -0.446 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -3.260 3.107 -0.472 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -3.120 6.726 1.088 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -2.069 6.036 -0.154 1.00 0.00 H new ATOM 337 N SER A 26 -1.195 3.875 2.916 1.00 0.00 N ATOM 338 CA SER A 26 -0.217 4.491 3.805 1.00 0.00 C ATOM 339 C SER A 26 0.844 3.481 4.231 1.00 0.00 C ATOM 340 O SER A 26 2.031 3.800 4.295 1.00 0.00 O ATOM 341 CB SER A 26 -0.912 5.068 5.040 1.00 0.00 C ATOM 342 OG SER A 26 -1.484 6.334 4.759 1.00 0.00 O ATOM 0 H SER A 26 -2.159 4.160 3.087 1.00 0.00 H new ATOM 0 HA SER A 26 0.273 5.298 3.261 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.688 4.382 5.378 1.00 0.00 H new ATOM 0 HB3 SER A 26 -0.194 5.163 5.854 1.00 0.00 H new ATOM 0 HG SER A 26 -1.923 6.680 5.564 1.00 0.00 H new ATOM 348 N HIS A 27 0.406 2.259 4.520 1.00 0.00 N ATOM 349 CA HIS A 27 1.318 1.200 4.939 1.00 0.00 C ATOM 350 C HIS A 27 2.335 0.895 3.844 1.00 0.00 C ATOM 351 O HIS A 27 3.536 0.807 4.105 1.00 0.00 O ATOM 352 CB HIS A 27 0.535 -0.065 5.291 1.00 0.00 C ATOM 353 CG HIS A 27 -0.444 0.128 6.409 1.00 0.00 C ATOM 354 ND1 HIS A 27 -1.009 1.252 6.906 1.00 0.00 N flip ATOM 355 CD2 HIS A 27 -0.949 -0.916 7.155 1.00 0.00 C flip ATOM 356 CE1 HIS A 27 -1.838 0.871 7.933 1.00 0.00 C flip ATOM 357 NE2 HIS A 27 -1.784 -0.442 8.062 1.00 0.00 N flip ATOM 0 H HIS A 27 -0.573 1.978 4.472 1.00 0.00 H new ATOM 0 HA HIS A 27 1.855 1.544 5.823 1.00 0.00 H new ATOM 0 HB2 HIS A 27 0.000 -0.409 4.406 1.00 0.00 H new ATOM 0 HB3 HIS A 27 1.237 -0.852 5.566 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -0.701 -1.958 7.019 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -2.437 1.537 8.537 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -2.300 -0.996 8.746 1.00 0.00 H new ATOM 365 N LEU A 28 1.848 0.733 2.619 1.00 0.00 N ATOM 366 CA LEU A 28 2.716 0.437 1.484 1.00 0.00 C ATOM 367 C LEU A 28 3.640 1.612 1.183 1.00 0.00 C ATOM 368 O LEU A 28 4.853 1.528 1.378 1.00 0.00 O ATOM 369 CB LEU A 28 1.876 0.104 0.249 1.00 0.00 C ATOM 370 CG LEU A 28 2.656 -0.192 -1.032 1.00 0.00 C ATOM 371 CD1 LEU A 28 3.454 -1.479 -0.886 1.00 0.00 C ATOM 372 CD2 LEU A 28 1.712 -0.280 -2.223 1.00 0.00 C ATOM 0 H LEU A 28 0.857 0.801 2.386 1.00 0.00 H new ATOM 0 HA LEU A 28 3.330 -0.426 1.743 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.254 -0.761 0.480 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.203 0.939 0.056 1.00 0.00 H new ATOM 0 HG LEU A 28 3.354 0.627 -1.207 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.003 -1.673 -1.808 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.157 -1.379 -0.059 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.775 -2.308 -0.687 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.284 -0.491 -3.126 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.989 -1.079 -2.056 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.185 0.667 -2.340 1.00 0.00 H new ATOM 384 N THR A 29 3.058 2.709 0.708 1.00 0.00 N ATOM 385 CA THR A 29 3.829 3.902 0.382 1.00 0.00 C ATOM 386 C THR A 29 4.898 4.172 1.434 1.00 0.00 C ATOM 387 O THR A 29 5.911 4.811 1.154 1.00 0.00 O ATOM 388 CB THR A 29 2.922 5.141 0.259 1.00 0.00 C ATOM 389 OG1 THR A 29 3.697 6.280 -0.130 1.00 0.00 O ATOM 390 CG2 THR A 29 2.216 5.428 1.576 1.00 0.00 C ATOM 0 H THR A 29 2.056 2.796 0.541 1.00 0.00 H new ATOM 0 HA THR A 29 4.309 3.714 -0.579 1.00 0.00 H new ATOM 0 HB THR A 29 2.169 4.938 -0.502 1.00 0.00 H new ATOM 0 HG1 THR A 29 3.112 7.063 -0.207 1.00 0.00 H new ATOM 0 HG21 THR A 29 1.581 6.307 1.465 1.00 0.00 H new ATOM 0 HG22 THR A 29 1.603 4.571 1.855 1.00 0.00 H new ATOM 0 HG23 THR A 29 2.957 5.612 2.354 1.00 0.00 H new ATOM 398 N ASN A 30 4.665 3.679 2.647 1.00 0.00 N ATOM 399 CA ASN A 30 5.610 3.867 3.742 1.00 0.00 C ATOM 400 C ASN A 30 6.639 2.741 3.772 1.00 0.00 C ATOM 401 O ASN A 30 7.812 2.965 4.074 1.00 0.00 O ATOM 402 CB ASN A 30 4.867 3.931 5.078 1.00 0.00 C ATOM 403 CG ASN A 30 4.290 5.306 5.354 1.00 0.00 C ATOM 404 OD1 ASN A 30 4.876 6.323 4.983 1.00 0.00 O ATOM 405 ND2 ASN A 30 3.136 5.342 6.009 1.00 0.00 N ATOM 0 H ASN A 30 3.831 3.147 2.896 1.00 0.00 H new ATOM 0 HA ASN A 30 6.134 4.809 3.580 1.00 0.00 H new ATOM 0 HB2 ASN A 30 4.062 3.196 5.079 1.00 0.00 H new ATOM 0 HB3 ASN A 30 5.549 3.658 5.883 1.00 0.00 H new ATOM 0 HD21 ASN A 30 2.699 6.238 6.224 1.00 0.00 H new ATOM 0 HD22 ASN A 30 2.686 4.473 6.297 1.00 0.00 H new ATOM 412 N HIS A 31 6.192 1.530 3.458 1.00 0.00 N ATOM 413 CA HIS A 31 7.074 0.368 3.448 1.00 0.00 C ATOM 414 C HIS A 31 8.264 0.597 2.521 1.00 0.00 C ATOM 415 O HIS A 31 9.394 0.235 2.846 1.00 0.00 O ATOM 416 CB HIS A 31 6.305 -0.879 3.010 1.00 0.00 C ATOM 417 CG HIS A 31 7.190 -2.017 2.604 1.00 0.00 C ATOM 418 ND1 HIS A 31 7.698 -2.932 3.501 1.00 0.00 N ATOM 419 CD2 HIS A 31 7.655 -2.386 1.388 1.00 0.00 C ATOM 420 CE1 HIS A 31 8.440 -3.814 2.855 1.00 0.00 C ATOM 421 NE2 HIS A 31 8.429 -3.505 1.570 1.00 0.00 N ATOM 0 H HIS A 31 5.224 1.327 3.207 1.00 0.00 H new ATOM 0 HA HIS A 31 7.448 0.218 4.461 1.00 0.00 H new ATOM 0 HB2 HIS A 31 5.661 -1.204 3.827 1.00 0.00 H new ATOM 0 HB3 HIS A 31 5.654 -0.620 2.175 1.00 0.00 H new ATOM 0 HD1 HIS A 31 7.528 -2.929 4.507 1.00 0.00 H new ATOM 0 HD2 HIS A 31 7.454 -1.892 0.449 1.00 0.00 H new ATOM 0 HE1 HIS A 31 8.966 -4.645 3.301 1.00 0.00 H new ATOM 429 N TRP A 32 8.001 1.200 1.367 1.00 0.00 N ATOM 430 CA TRP A 32 9.050 1.476 0.393 1.00 0.00 C ATOM 431 C TRP A 32 10.258 2.123 1.063 1.00 0.00 C ATOM 432 O TRP A 32 11.364 2.102 0.522 1.00 0.00 O ATOM 433 CB TRP A 32 8.519 2.386 -0.716 1.00 0.00 C ATOM 434 CG TRP A 32 7.914 1.634 -1.863 1.00 0.00 C ATOM 435 CD1 TRP A 32 6.749 0.921 -1.852 1.00 0.00 C ATOM 436 CD2 TRP A 32 8.446 1.518 -3.187 1.00 0.00 C ATOM 437 NE1 TRP A 32 6.525 0.369 -3.091 1.00 0.00 N ATOM 438 CE2 TRP A 32 7.550 0.721 -3.927 1.00 0.00 C ATOM 439 CE3 TRP A 32 9.590 2.011 -3.820 1.00 0.00 C ATOM 440 CZ2 TRP A 32 7.766 0.408 -5.266 1.00 0.00 C ATOM 441 CZ3 TRP A 32 9.803 1.698 -5.149 1.00 0.00 C ATOM 442 CH2 TRP A 32 8.895 0.904 -5.861 1.00 0.00 C ATOM 0 H TRP A 32 7.071 1.507 1.083 1.00 0.00 H new ATOM 0 HA TRP A 32 9.364 0.528 -0.044 1.00 0.00 H new ATOM 0 HB2 TRP A 32 7.771 3.059 -0.297 1.00 0.00 H new ATOM 0 HB3 TRP A 32 9.334 3.007 -1.088 1.00 0.00 H new ATOM 0 HD1 TRP A 32 6.100 0.808 -0.996 1.00 0.00 H new ATOM 0 HE1 TRP A 32 5.724 -0.209 -3.346 1.00 0.00 H new ATOM 0 HE3 TRP A 32 10.295 2.626 -3.280 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 7.067 -0.205 -5.816 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 10.685 2.072 -5.647 1.00 0.00 H new ATOM 0 HH2 TRP A 32 9.089 0.679 -6.899 1.00 0.00 H new ATOM 453 N ARG A 33 10.039 2.697 2.241 1.00 0.00 N ATOM 454 CA ARG A 33 11.110 3.351 2.984 1.00 0.00 C ATOM 455 C ARG A 33 12.290 2.404 3.182 1.00 0.00 C ATOM 456 O ARG A 33 13.408 2.693 2.755 1.00 0.00 O ATOM 457 CB ARG A 33 10.596 3.834 4.341 1.00 0.00 C ATOM 458 CG ARG A 33 9.824 5.141 4.269 1.00 0.00 C ATOM 459 CD ARG A 33 9.776 5.835 5.622 1.00 0.00 C ATOM 460 NE ARG A 33 10.913 6.729 5.819 1.00 0.00 N ATOM 461 CZ ARG A 33 11.036 7.906 5.215 1.00 0.00 C ATOM 462 NH1 ARG A 33 10.096 8.329 4.381 1.00 0.00 N ATOM 463 NH2 ARG A 33 12.101 8.664 5.446 1.00 0.00 N ATOM 0 H ARG A 33 9.129 2.723 2.702 1.00 0.00 H new ATOM 0 HA ARG A 33 11.449 4.210 2.405 1.00 0.00 H new ATOM 0 HB2 ARG A 33 9.954 3.066 4.771 1.00 0.00 H new ATOM 0 HB3 ARG A 33 11.442 3.958 5.017 1.00 0.00 H new ATOM 0 HG2 ARG A 33 10.290 5.800 3.537 1.00 0.00 H new ATOM 0 HG3 ARG A 33 8.809 4.947 3.922 1.00 0.00 H new ATOM 0 HD2 ARG A 33 8.850 6.403 5.705 1.00 0.00 H new ATOM 0 HD3 ARG A 33 9.763 5.086 6.413 1.00 0.00 H new ATOM 0 HE ARG A 33 11.654 6.434 6.455 1.00 0.00 H new ATOM 0 HH11 ARG A 33 9.275 7.750 4.202 1.00 0.00 H new ATOM 0 HH12 ARG A 33 10.193 9.233 3.919 1.00 0.00 H new ATOM 0 HH21 ARG A 33 12.826 8.343 6.088 1.00 0.00 H new ATOM 0 HH22 ARG A 33 12.194 9.567 4.982 1.00 0.00 H new ATOM 477 N ILE A 34 12.033 1.274 3.832 1.00 0.00 N ATOM 478 CA ILE A 34 13.073 0.286 4.087 1.00 0.00 C ATOM 479 C ILE A 34 13.802 -0.088 2.800 1.00 0.00 C ATOM 480 O ILE A 34 14.932 -0.578 2.834 1.00 0.00 O ATOM 481 CB ILE A 34 12.494 -0.991 4.725 1.00 0.00 C ATOM 482 CG1 ILE A 34 11.581 -1.714 3.732 1.00 0.00 C ATOM 483 CG2 ILE A 34 11.735 -0.648 5.998 1.00 0.00 C ATOM 484 CD1 ILE A 34 11.547 -3.214 3.925 1.00 0.00 C ATOM 0 H ILE A 34 11.113 1.020 4.192 1.00 0.00 H new ATOM 0 HA ILE A 34 13.777 0.742 4.783 1.00 0.00 H new ATOM 0 HB ILE A 34 13.317 -1.657 4.984 1.00 0.00 H new ATOM 0 HG12 ILE A 34 10.569 -1.320 3.828 1.00 0.00 H new ATOM 0 HG13 ILE A 34 11.914 -1.494 2.718 1.00 0.00 H new ATOM 0 HG21 ILE A 34 11.331 -1.560 6.438 1.00 0.00 H new ATOM 0 HG22 ILE A 34 12.411 -0.171 6.708 1.00 0.00 H new ATOM 0 HG23 ILE A 34 10.918 0.033 5.762 1.00 0.00 H new ATOM 0 HD11 ILE A 34 10.880 -3.661 3.187 1.00 0.00 H new ATOM 0 HD12 ILE A 34 12.551 -3.620 3.800 1.00 0.00 H new ATOM 0 HD13 ILE A 34 11.185 -3.444 4.927 1.00 0.00 H new ATOM 496 N HIS A 35 13.149 0.147 1.667 1.00 0.00 N ATOM 497 CA HIS A 35 13.736 -0.163 0.368 1.00 0.00 C ATOM 498 C HIS A 35 14.586 1.000 -0.135 1.00 0.00 C ATOM 499 O HIS A 35 15.561 0.802 -0.862 1.00 0.00 O ATOM 500 CB HIS A 35 12.639 -0.485 -0.647 1.00 0.00 C ATOM 501 CG HIS A 35 12.013 -1.830 -0.447 1.00 0.00 C ATOM 502 ND1 HIS A 35 12.668 -2.882 0.158 1.00 0.00 N ATOM 503 CD2 HIS A 35 10.784 -2.293 -0.774 1.00 0.00 C ATOM 504 CE1 HIS A 35 11.869 -3.934 0.194 1.00 0.00 C ATOM 505 NE2 HIS A 35 10.719 -3.602 -0.365 1.00 0.00 N ATOM 0 H HIS A 35 12.213 0.551 1.622 1.00 0.00 H new ATOM 0 HA HIS A 35 14.379 -1.035 0.486 1.00 0.00 H new ATOM 0 HB2 HIS A 35 11.864 0.279 -0.587 1.00 0.00 H new ATOM 0 HB3 HIS A 35 13.059 -0.435 -1.652 1.00 0.00 H new ATOM 0 HD1 HIS A 35 13.621 -2.853 0.521 1.00 0.00 H new ATOM 0 HD2 HIS A 35 10.000 -1.736 -1.265 1.00 0.00 H new ATOM 0 HE1 HIS A 35 12.114 -4.900 0.609 1.00 0.00 H new ATOM 513 N THR A 36 14.211 2.214 0.255 1.00 0.00 N ATOM 514 CA THR A 36 14.937 3.408 -0.158 1.00 0.00 C ATOM 515 C THR A 36 15.914 3.858 0.923 1.00 0.00 C ATOM 516 O THR A 36 15.546 4.593 1.838 1.00 0.00 O ATOM 517 CB THR A 36 13.976 4.567 -0.480 1.00 0.00 C ATOM 518 OG1 THR A 36 13.045 4.745 0.594 1.00 0.00 O ATOM 519 CG2 THR A 36 13.220 4.300 -1.773 1.00 0.00 C ATOM 0 H THR A 36 13.408 2.396 0.857 1.00 0.00 H new ATOM 0 HA THR A 36 15.491 3.145 -1.059 1.00 0.00 H new ATOM 0 HB THR A 36 14.566 5.475 -0.603 1.00 0.00 H new ATOM 0 HG1 THR A 36 13.527 4.747 1.448 1.00 0.00 H new ATOM 0 HG21 THR A 36 12.547 5.132 -1.980 1.00 0.00 H new ATOM 0 HG22 THR A 36 13.929 4.194 -2.594 1.00 0.00 H new ATOM 0 HG23 THR A 36 12.641 3.382 -1.673 1.00 0.00 H new ATOM 527 N GLY A 37 17.162 3.413 0.809 1.00 0.00 N ATOM 528 CA GLY A 37 18.172 3.781 1.784 1.00 0.00 C ATOM 529 C GLY A 37 19.346 4.506 1.155 1.00 0.00 C ATOM 530 O GLY A 37 19.875 5.457 1.730 1.00 0.00 O ATOM 0 H GLY A 37 17.491 2.805 0.059 1.00 0.00 H new ATOM 0 HA2 GLY A 37 17.722 4.417 2.547 1.00 0.00 H new ATOM 0 HA3 GLY A 37 18.531 2.884 2.288 1.00 0.00 H new ATOM 534 N GLU A 38 19.754 4.055 -0.027 1.00 0.00 N ATOM 535 CA GLU A 38 20.875 4.667 -0.731 1.00 0.00 C ATOM 536 C GLU A 38 20.484 6.028 -1.298 1.00 0.00 C ATOM 537 O GLU A 38 20.255 6.171 -2.499 1.00 0.00 O ATOM 538 CB GLU A 38 21.357 3.752 -1.859 1.00 0.00 C ATOM 539 CG GLU A 38 22.382 2.723 -1.412 1.00 0.00 C ATOM 540 CD GLU A 38 23.625 3.357 -0.818 1.00 0.00 C ATOM 541 OE1 GLU A 38 23.974 4.481 -1.235 1.00 0.00 O ATOM 542 OE2 GLU A 38 24.248 2.730 0.064 1.00 0.00 O ATOM 0 H GLU A 38 19.326 3.269 -0.517 1.00 0.00 H new ATOM 0 HA GLU A 38 21.686 4.810 -0.016 1.00 0.00 H new ATOM 0 HB2 GLU A 38 20.499 3.235 -2.288 1.00 0.00 H new ATOM 0 HB3 GLU A 38 21.790 4.363 -2.651 1.00 0.00 H new ATOM 0 HG2 GLU A 38 21.929 2.061 -0.674 1.00 0.00 H new ATOM 0 HG3 GLU A 38 22.666 2.105 -2.264 1.00 0.00 H new ATOM 549 N LYS A 39 20.407 7.026 -0.424 1.00 0.00 N ATOM 550 CA LYS A 39 20.044 8.377 -0.835 1.00 0.00 C ATOM 551 C LYS A 39 21.020 8.909 -1.880 1.00 0.00 C ATOM 552 O LYS A 39 20.644 9.241 -3.004 1.00 0.00 O ATOM 553 CB LYS A 39 20.019 9.312 0.377 1.00 0.00 C ATOM 554 CG LYS A 39 20.433 10.737 0.055 1.00 0.00 C ATOM 555 CD LYS A 39 20.446 11.609 1.299 1.00 0.00 C ATOM 556 CE LYS A 39 20.746 13.061 0.960 1.00 0.00 C ATOM 557 NZ LYS A 39 20.461 13.968 2.106 1.00 0.00 N ATOM 0 H LYS A 39 20.591 6.924 0.574 1.00 0.00 H new ATOM 0 HA LYS A 39 19.049 8.340 -1.278 1.00 0.00 H new ATOM 0 HB2 LYS A 39 19.013 9.321 0.798 1.00 0.00 H new ATOM 0 HB3 LYS A 39 20.682 8.915 1.145 1.00 0.00 H new ATOM 0 HG2 LYS A 39 21.424 10.735 -0.399 1.00 0.00 H new ATOM 0 HG3 LYS A 39 19.747 11.159 -0.679 1.00 0.00 H new ATOM 0 HD2 LYS A 39 19.480 11.544 1.800 1.00 0.00 H new ATOM 0 HD3 LYS A 39 21.194 11.236 1.998 1.00 0.00 H new ATOM 0 HE2 LYS A 39 21.793 13.158 0.672 1.00 0.00 H new ATOM 0 HE3 LYS A 39 20.149 13.364 0.100 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 20.678 14.948 1.835 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 19.456 13.895 2.365 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 21.049 13.695 2.919 1.00 0.00 H new ATOM 571 N PRO A 40 22.305 8.991 -1.503 1.00 0.00 N ATOM 572 CA PRO A 40 23.362 9.480 -2.394 1.00 0.00 C ATOM 573 C PRO A 40 23.655 8.509 -3.532 1.00 0.00 C ATOM 574 O PRO A 40 23.411 7.308 -3.415 1.00 0.00 O ATOM 575 CB PRO A 40 24.576 9.604 -1.470 1.00 0.00 C ATOM 576 CG PRO A 40 24.316 8.631 -0.371 1.00 0.00 C ATOM 577 CD PRO A 40 22.825 8.612 -0.179 1.00 0.00 C ATOM 0 HA PRO A 40 23.084 10.414 -2.882 1.00 0.00 H new ATOM 0 HB2 PRO A 40 25.501 9.368 -1.997 1.00 0.00 H new ATOM 0 HB3 PRO A 40 24.678 10.618 -1.085 1.00 0.00 H new ATOM 0 HG2 PRO A 40 24.689 7.640 -0.631 1.00 0.00 H new ATOM 0 HG3 PRO A 40 24.824 8.932 0.545 1.00 0.00 H new ATOM 0 HD2 PRO A 40 22.472 7.627 0.124 1.00 0.00 H new ATOM 0 HD3 PRO A 40 22.510 9.315 0.592 1.00 0.00 H new ATOM 585 N SER A 41 24.182 9.036 -4.633 1.00 0.00 N ATOM 586 CA SER A 41 24.506 8.215 -5.794 1.00 0.00 C ATOM 587 C SER A 41 25.914 7.640 -5.677 1.00 0.00 C ATOM 588 O SER A 41 26.903 8.363 -5.788 1.00 0.00 O ATOM 589 CB SER A 41 24.384 9.040 -7.077 1.00 0.00 C ATOM 590 OG SER A 41 24.035 8.219 -8.179 1.00 0.00 O ATOM 0 H SER A 41 24.394 10.027 -4.745 1.00 0.00 H new ATOM 0 HA SER A 41 23.797 7.388 -5.833 1.00 0.00 H new ATOM 0 HB2 SER A 41 23.630 9.816 -6.944 1.00 0.00 H new ATOM 0 HB3 SER A 41 25.329 9.545 -7.280 1.00 0.00 H new ATOM 0 HG SER A 41 23.961 8.769 -8.987 1.00 0.00 H new ATOM 596 N GLY A 42 25.995 6.333 -5.451 1.00 0.00 N ATOM 597 CA GLY A 42 27.286 5.681 -5.322 1.00 0.00 C ATOM 598 C GLY A 42 27.649 5.396 -3.878 1.00 0.00 C ATOM 599 O GLY A 42 26.892 5.693 -2.954 1.00 0.00 O ATOM 0 H GLY A 42 25.190 5.713 -5.355 1.00 0.00 H new ATOM 0 HA2 GLY A 42 27.275 4.746 -5.882 1.00 0.00 H new ATOM 0 HA3 GLY A 42 28.055 6.312 -5.769 1.00 0.00 H new ATOM 603 N PRO A 43 28.834 4.803 -3.668 1.00 0.00 N ATOM 604 CA PRO A 43 29.323 4.463 -2.329 1.00 0.00 C ATOM 605 C PRO A 43 29.686 5.699 -1.513 1.00 0.00 C ATOM 606 O PRO A 43 30.376 6.595 -2.000 1.00 0.00 O ATOM 607 CB PRO A 43 30.571 3.622 -2.609 1.00 0.00 C ATOM 608 CG PRO A 43 31.032 4.065 -3.955 1.00 0.00 C ATOM 609 CD PRO A 43 29.788 4.420 -4.723 1.00 0.00 C ATOM 0 HA PRO A 43 28.567 3.945 -1.739 1.00 0.00 H new ATOM 0 HB2 PRO A 43 31.338 3.789 -1.853 1.00 0.00 H new ATOM 0 HB3 PRO A 43 30.341 2.557 -2.600 1.00 0.00 H new ATOM 0 HG2 PRO A 43 31.700 4.923 -3.876 1.00 0.00 H new ATOM 0 HG3 PRO A 43 31.588 3.273 -4.457 1.00 0.00 H new ATOM 0 HD2 PRO A 43 29.966 5.239 -5.420 1.00 0.00 H new ATOM 0 HD3 PRO A 43 29.423 3.576 -5.308 1.00 0.00 H new ATOM 617 N SER A 44 29.219 5.741 -0.270 1.00 0.00 N ATOM 618 CA SER A 44 29.492 6.869 0.613 1.00 0.00 C ATOM 619 C SER A 44 30.782 6.646 1.396 1.00 0.00 C ATOM 620 O SER A 44 30.776 6.026 2.459 1.00 0.00 O ATOM 621 CB SER A 44 28.325 7.082 1.579 1.00 0.00 C ATOM 622 OG SER A 44 28.098 5.926 2.366 1.00 0.00 O ATOM 0 H SER A 44 28.649 5.006 0.149 1.00 0.00 H new ATOM 0 HA SER A 44 29.611 7.760 -0.003 1.00 0.00 H new ATOM 0 HB2 SER A 44 28.536 7.932 2.228 1.00 0.00 H new ATOM 0 HB3 SER A 44 27.423 7.326 1.017 1.00 0.00 H new ATOM 0 HG SER A 44 28.957 5.553 2.655 1.00 0.00 H new ATOM 628 N SER A 45 31.887 7.157 0.862 1.00 0.00 N ATOM 629 CA SER A 45 33.186 7.012 1.508 1.00 0.00 C ATOM 630 C SER A 45 33.408 8.116 2.537 1.00 0.00 C ATOM 631 O SER A 45 33.195 9.295 2.255 1.00 0.00 O ATOM 632 CB SER A 45 34.304 7.039 0.464 1.00 0.00 C ATOM 633 OG SER A 45 34.396 5.800 -0.218 1.00 0.00 O ATOM 0 H SER A 45 31.908 7.675 -0.016 1.00 0.00 H new ATOM 0 HA SER A 45 33.203 6.052 2.023 1.00 0.00 H new ATOM 0 HB2 SER A 45 34.117 7.839 -0.253 1.00 0.00 H new ATOM 0 HB3 SER A 45 35.254 7.262 0.950 1.00 0.00 H new ATOM 0 HG SER A 45 35.117 5.844 -0.881 1.00 0.00 H new ATOM 639 N GLY A 46 33.838 7.725 3.733 1.00 0.00 N ATOM 640 CA GLY A 46 34.082 8.692 4.786 1.00 0.00 C ATOM 641 C GLY A 46 35.345 8.391 5.569 1.00 0.00 C ATOM 642 O GLY A 46 36.268 7.798 5.012 1.00 0.00 O ATOM 0 H GLY A 46 34.022 6.755 3.991 1.00 0.00 H new ATOM 0 HA2 GLY A 46 34.157 9.688 4.350 1.00 0.00 H new ATOM 0 HA3 GLY A 46 33.231 8.706 5.467 1.00 0.00 H new TER 646 GLY A 46 HETATM 647 ZN ZN A 201 8.972 -4.370 -0.146 1.00 0.00 ZN