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 Single : A 1 GLY N :NH3+ 180:sc= 0 (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 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 169:sc= 0.154 (180deg=0.118) USER MOD Single : A 13 TYR OH : rot 180:sc=-0.00479 USER MOD Single : A 14 SER OG : rot 180:sc= -0.177 USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ -160:sc= -0.0317 (180deg=-0.333) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -2.75! K(o=-2.7!,f=-1.4) USER MOD Single : A 29 ASN : amide:sc= 0.00401 X(o=0.004,f=0) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.24) USER MOD Single : A 36 THR OG1 : rot -58:sc= 0.766 USER MOD Single : A 37 GLN : amide:sc= -0.668 X(o=-0.67,f=-0.57) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 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 -11.765 -4.070 -22.557 1.00 0.00 N ATOM 2 CA GLY A 1 -12.040 -2.692 -22.919 1.00 0.00 C ATOM 3 C GLY A 1 -11.010 -1.730 -22.361 1.00 0.00 C ATOM 4 O GLY A 1 -10.096 -1.308 -23.071 1.00 0.00 O ATOM 0 H1 GLY A 1 -12.497 -4.688 -22.962 1.00 0.00 H new ATOM 0 H2 GLY A 1 -10.834 -4.347 -22.928 1.00 0.00 H new ATOM 0 H3 GLY A 1 -11.767 -4.164 -21.521 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.065 -2.603 -24.005 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.028 -2.414 -22.553 1.00 0.00 H new ATOM 8 N SER A 2 -11.157 -1.380 -21.087 1.00 0.00 N ATOM 9 CA SER A 2 -10.235 -0.456 -20.437 1.00 0.00 C ATOM 10 C SER A 2 -9.685 -1.057 -19.146 1.00 0.00 C ATOM 11 O SER A 2 -10.423 -1.655 -18.364 1.00 0.00 O ATOM 12 CB SER A 2 -10.935 0.871 -20.137 1.00 0.00 C ATOM 13 OG SER A 2 -12.070 0.673 -19.312 1.00 0.00 O ATOM 0 H SER A 2 -11.906 -1.722 -20.485 1.00 0.00 H new ATOM 0 HA SER A 2 -9.403 -0.273 -21.117 1.00 0.00 H new ATOM 0 HB2 SER A 2 -10.238 1.550 -19.646 1.00 0.00 H new ATOM 0 HB3 SER A 2 -11.238 1.345 -21.070 1.00 0.00 H new ATOM 0 HG SER A 2 -12.499 1.536 -19.133 1.00 0.00 H new ATOM 19 N SER A 3 -8.384 -0.892 -18.932 1.00 0.00 N ATOM 20 CA SER A 3 -7.733 -1.421 -17.739 1.00 0.00 C ATOM 21 C SER A 3 -8.499 -1.024 -16.481 1.00 0.00 C ATOM 22 O SER A 3 -8.758 -1.854 -15.611 1.00 0.00 O ATOM 23 CB SER A 3 -6.291 -0.916 -17.652 1.00 0.00 C ATOM 24 OG SER A 3 -5.583 -1.186 -18.850 1.00 0.00 O ATOM 0 H SER A 3 -7.760 -0.396 -19.569 1.00 0.00 H new ATOM 0 HA SER A 3 -7.726 -2.509 -17.811 1.00 0.00 H new ATOM 0 HB2 SER A 3 -6.289 0.157 -17.459 1.00 0.00 H new ATOM 0 HB3 SER A 3 -5.786 -1.392 -16.812 1.00 0.00 H new ATOM 0 HG SER A 3 -4.665 -0.852 -18.770 1.00 0.00 H new ATOM 30 N GLY A 4 -8.859 0.252 -16.393 1.00 0.00 N ATOM 31 CA GLY A 4 -9.592 0.738 -15.238 1.00 0.00 C ATOM 32 C GLY A 4 -8.748 0.754 -13.980 1.00 0.00 C ATOM 33 O GLY A 4 -8.916 -0.092 -13.101 1.00 0.00 O ATOM 0 H GLY A 4 -8.657 0.958 -17.100 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -9.956 1.745 -15.440 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -10.467 0.109 -15.076 1.00 0.00 H new ATOM 37 N SER A 5 -7.836 1.717 -13.892 1.00 0.00 N ATOM 38 CA SER A 5 -6.958 1.836 -12.734 1.00 0.00 C ATOM 39 C SER A 5 -7.494 2.871 -11.750 1.00 0.00 C ATOM 40 O SER A 5 -8.405 3.635 -12.070 1.00 0.00 O ATOM 41 CB SER A 5 -5.545 2.220 -13.177 1.00 0.00 C ATOM 42 OG SER A 5 -5.492 3.572 -13.599 1.00 0.00 O ATOM 0 H SER A 5 -7.686 2.426 -14.609 1.00 0.00 H new ATOM 0 HA SER A 5 -6.924 0.868 -12.233 1.00 0.00 H new ATOM 0 HB2 SER A 5 -4.848 2.065 -12.354 1.00 0.00 H new ATOM 0 HB3 SER A 5 -5.226 1.569 -13.991 1.00 0.00 H new ATOM 0 HG SER A 5 -4.578 3.793 -13.875 1.00 0.00 H new ATOM 48 N SER A 6 -6.921 2.890 -10.551 1.00 0.00 N ATOM 49 CA SER A 6 -7.343 3.828 -9.517 1.00 0.00 C ATOM 50 C SER A 6 -6.149 4.597 -8.961 1.00 0.00 C ATOM 51 O SER A 6 -5.385 4.078 -8.148 1.00 0.00 O ATOM 52 CB SER A 6 -8.058 3.086 -8.386 1.00 0.00 C ATOM 53 OG SER A 6 -9.161 2.346 -8.878 1.00 0.00 O ATOM 0 H SER A 6 -6.163 2.267 -10.271 1.00 0.00 H new ATOM 0 HA SER A 6 -8.034 4.540 -9.968 1.00 0.00 H new ATOM 0 HB2 SER A 6 -7.358 2.414 -7.889 1.00 0.00 H new ATOM 0 HB3 SER A 6 -8.400 3.801 -7.638 1.00 0.00 H new ATOM 0 HG SER A 6 -9.599 1.880 -8.136 1.00 0.00 H new ATOM 59 N GLY A 7 -5.994 5.840 -9.407 1.00 0.00 N ATOM 60 CA GLY A 7 -4.890 6.662 -8.944 1.00 0.00 C ATOM 61 C GLY A 7 -3.586 6.326 -9.640 1.00 0.00 C ATOM 62 O GLY A 7 -3.316 5.164 -9.942 1.00 0.00 O ATOM 0 H GLY A 7 -6.613 6.292 -10.080 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.128 7.712 -9.112 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.769 6.530 -7.869 1.00 0.00 H new ATOM 66 N THR A 8 -2.774 7.347 -9.897 1.00 0.00 N ATOM 67 CA THR A 8 -1.493 7.156 -10.564 1.00 0.00 C ATOM 68 C THR A 8 -0.352 7.750 -9.745 1.00 0.00 C ATOM 69 O THR A 8 -0.539 8.724 -9.018 1.00 0.00 O ATOM 70 CB THR A 8 -1.489 7.793 -11.967 1.00 0.00 C ATOM 71 OG1 THR A 8 -2.627 7.346 -12.711 1.00 0.00 O ATOM 72 CG2 THR A 8 -0.214 7.439 -12.718 1.00 0.00 C ATOM 0 H THR A 8 -2.982 8.315 -9.653 1.00 0.00 H new ATOM 0 HA THR A 8 -1.345 6.080 -10.661 1.00 0.00 H new ATOM 0 HB THR A 8 -1.534 8.876 -11.851 1.00 0.00 H new ATOM 0 HG1 THR A 8 -2.618 7.757 -13.601 1.00 0.00 H new ATOM 0 HG21 THR A 8 -0.234 7.900 -13.706 1.00 0.00 H new ATOM 0 HG22 THR A 8 0.649 7.807 -12.163 1.00 0.00 H new ATOM 0 HG23 THR A 8 -0.143 6.357 -12.824 1.00 0.00 H new ATOM 80 N GLY A 9 0.831 7.156 -9.869 1.00 0.00 N ATOM 81 CA GLY A 9 1.985 7.641 -9.134 1.00 0.00 C ATOM 82 C GLY A 9 2.440 6.671 -8.063 1.00 0.00 C ATOM 83 O GLY A 9 1.629 6.173 -7.283 1.00 0.00 O ATOM 0 H GLY A 9 1.011 6.348 -10.465 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.805 7.821 -9.829 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.742 8.598 -8.673 1.00 0.00 H new ATOM 87 N GLU A 10 3.741 6.400 -8.026 1.00 0.00 N ATOM 88 CA GLU A 10 4.301 5.480 -7.043 1.00 0.00 C ATOM 89 C GLU A 10 3.889 5.878 -5.628 1.00 0.00 C ATOM 90 O GLU A 10 3.408 6.988 -5.398 1.00 0.00 O ATOM 91 CB GLU A 10 5.827 5.450 -7.152 1.00 0.00 C ATOM 92 CG GLU A 10 6.439 4.117 -6.755 1.00 0.00 C ATOM 93 CD GLU A 10 5.809 2.946 -7.483 1.00 0.00 C ATOM 94 OE1 GLU A 10 5.404 3.123 -8.652 1.00 0.00 O ATOM 95 OE2 GLU A 10 5.720 1.853 -6.886 1.00 0.00 O ATOM 0 H GLU A 10 4.426 6.804 -8.665 1.00 0.00 H new ATOM 0 HA GLU A 10 3.909 4.484 -7.250 1.00 0.00 H new ATOM 0 HB2 GLU A 10 6.114 5.681 -8.178 1.00 0.00 H new ATOM 0 HB3 GLU A 10 6.244 6.234 -6.520 1.00 0.00 H new ATOM 0 HG2 GLU A 10 7.509 4.136 -6.963 1.00 0.00 H new ATOM 0 HG3 GLU A 10 6.326 3.975 -5.680 1.00 0.00 H new ATOM 102 N LYS A 11 4.082 4.964 -4.683 1.00 0.00 N ATOM 103 CA LYS A 11 3.732 5.218 -3.291 1.00 0.00 C ATOM 104 C LYS A 11 4.925 4.961 -2.375 1.00 0.00 C ATOM 105 O LYS A 11 5.639 3.968 -2.510 1.00 0.00 O ATOM 106 CB LYS A 11 2.554 4.335 -2.871 1.00 0.00 C ATOM 107 CG LYS A 11 1.198 4.964 -3.139 1.00 0.00 C ATOM 108 CD LYS A 11 0.743 4.718 -4.568 1.00 0.00 C ATOM 109 CE LYS A 11 -0.653 5.271 -4.811 1.00 0.00 C ATOM 110 NZ LYS A 11 -0.623 6.718 -5.163 1.00 0.00 N ATOM 0 H LYS A 11 4.479 4.041 -4.856 1.00 0.00 H new ATOM 0 HA LYS A 11 3.444 6.265 -3.199 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.616 3.385 -3.401 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.638 4.113 -1.807 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.463 4.555 -2.446 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.250 6.037 -2.952 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.445 5.183 -5.260 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.753 3.648 -4.775 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.130 4.711 -5.615 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.261 5.127 -3.918 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.562 7.013 -5.501 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.367 7.274 -4.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.080 6.879 -5.912 1.00 0.00 H new ATOM 124 N PRO A 12 5.146 5.876 -1.419 1.00 0.00 N ATOM 125 CA PRO A 12 6.250 5.769 -0.461 1.00 0.00 C ATOM 126 C PRO A 12 6.045 4.634 0.536 1.00 0.00 C ATOM 127 O PRO A 12 7.005 4.010 0.987 1.00 0.00 O ATOM 128 CB PRO A 12 6.230 7.121 0.256 1.00 0.00 C ATOM 129 CG PRO A 12 4.824 7.598 0.126 1.00 0.00 C ATOM 130 CD PRO A 12 4.334 7.085 -1.200 1.00 0.00 C ATOM 0 HA PRO A 12 7.197 5.546 -0.954 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.518 7.019 1.302 1.00 0.00 H new ATOM 0 HB3 PRO A 12 6.930 7.821 -0.200 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.207 7.222 0.942 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.776 8.686 0.165 1.00 0.00 H new ATOM 0 HD2 PRO A 12 3.269 6.854 -1.173 1.00 0.00 H new ATOM 0 HD3 PRO A 12 4.482 7.817 -1.994 1.00 0.00 H new ATOM 138 N TYR A 13 4.788 4.372 0.876 1.00 0.00 N ATOM 139 CA TYR A 13 4.457 3.313 1.822 1.00 0.00 C ATOM 140 C TYR A 13 3.863 2.106 1.102 1.00 0.00 C ATOM 141 O TYR A 13 3.102 2.251 0.146 1.00 0.00 O ATOM 142 CB TYR A 13 3.472 3.828 2.873 1.00 0.00 C ATOM 143 CG TYR A 13 3.917 5.110 3.542 1.00 0.00 C ATOM 144 CD1 TYR A 13 4.758 5.083 4.648 1.00 0.00 C ATOM 145 CD2 TYR A 13 3.496 6.346 3.068 1.00 0.00 C ATOM 146 CE1 TYR A 13 5.166 6.251 5.262 1.00 0.00 C ATOM 147 CE2 TYR A 13 3.900 7.519 3.676 1.00 0.00 C ATOM 148 CZ TYR A 13 4.735 7.467 4.772 1.00 0.00 C ATOM 149 OH TYR A 13 5.139 8.633 5.381 1.00 0.00 O ATOM 0 H TYR A 13 3.981 4.878 0.511 1.00 0.00 H new ATOM 0 HA TYR A 13 5.377 3.003 2.317 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.503 3.991 2.402 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.331 3.061 3.634 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.098 4.133 5.034 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.842 6.391 2.210 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.819 6.213 6.121 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.563 8.472 3.295 1.00 0.00 H new ATOM 0 HH TYR A 13 4.748 9.399 4.912 1.00 0.00 H new ATOM 159 N SER A 14 4.217 0.913 1.570 1.00 0.00 N ATOM 160 CA SER A 14 3.723 -0.321 0.970 1.00 0.00 C ATOM 161 C SER A 14 3.731 -1.460 1.986 1.00 0.00 C ATOM 162 O SER A 14 4.758 -1.754 2.597 1.00 0.00 O ATOM 163 CB SER A 14 4.573 -0.699 -0.244 1.00 0.00 C ATOM 164 OG SER A 14 4.632 0.366 -1.177 1.00 0.00 O ATOM 0 H SER A 14 4.844 0.775 2.363 1.00 0.00 H new ATOM 0 HA SER A 14 2.696 -0.153 0.647 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.581 -0.959 0.080 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.155 -1.584 -0.724 1.00 0.00 H new ATOM 0 HG SER A 14 5.182 0.100 -1.943 1.00 0.00 H new ATOM 170 N CYS A 15 2.578 -2.097 2.160 1.00 0.00 N ATOM 171 CA CYS A 15 2.449 -3.203 3.101 1.00 0.00 C ATOM 172 C CYS A 15 3.170 -4.444 2.582 1.00 0.00 C ATOM 173 O CYS A 15 3.201 -4.699 1.379 1.00 0.00 O ATOM 174 CB CYS A 15 0.973 -3.522 3.347 1.00 0.00 C ATOM 175 SG CYS A 15 0.693 -5.014 4.354 1.00 0.00 S ATOM 0 H CYS A 15 1.719 -1.866 1.661 1.00 0.00 H new ATOM 0 HA CYS A 15 2.910 -2.903 4.042 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.506 -2.670 3.841 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.474 -3.646 2.386 1.00 0.00 H new ATOM 180 N ASN A 16 3.748 -5.213 3.500 1.00 0.00 N ATOM 181 CA ASN A 16 4.469 -6.427 3.136 1.00 0.00 C ATOM 182 C ASN A 16 3.716 -7.668 3.606 1.00 0.00 C ATOM 183 O ASN A 16 3.828 -8.739 3.009 1.00 0.00 O ATOM 184 CB ASN A 16 5.875 -6.411 3.739 1.00 0.00 C ATOM 185 CG ASN A 16 6.475 -5.018 3.770 1.00 0.00 C ATOM 186 OD1 ASN A 16 7.069 -4.565 2.792 1.00 0.00 O ATOM 187 ND2 ASN A 16 6.322 -4.333 4.897 1.00 0.00 N ATOM 0 H ASN A 16 3.731 -5.017 4.501 1.00 0.00 H new ATOM 0 HA ASN A 16 4.548 -6.461 2.049 1.00 0.00 H new ATOM 0 HB2 ASN A 16 5.837 -6.810 4.753 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.523 -7.070 3.161 1.00 0.00 H new ATOM 0 HD21 ASN A 16 6.705 -3.391 4.977 1.00 0.00 H new ATOM 0 HD22 ASN A 16 5.822 -4.749 5.683 1.00 0.00 H new ATOM 194 N VAL A 17 2.947 -7.516 4.680 1.00 0.00 N ATOM 195 CA VAL A 17 2.174 -8.623 5.230 1.00 0.00 C ATOM 196 C VAL A 17 1.266 -9.238 4.171 1.00 0.00 C ATOM 197 O VAL A 17 1.256 -10.454 3.977 1.00 0.00 O ATOM 198 CB VAL A 17 1.316 -8.169 6.425 1.00 0.00 C ATOM 199 CG1 VAL A 17 0.524 -9.339 6.990 1.00 0.00 C ATOM 200 CG2 VAL A 17 2.189 -7.538 7.499 1.00 0.00 C ATOM 0 H VAL A 17 2.843 -6.637 5.186 1.00 0.00 H new ATOM 0 HA VAL A 17 2.890 -9.371 5.570 1.00 0.00 H new ATOM 0 HB VAL A 17 0.608 -7.417 6.076 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -0.076 -8.998 7.834 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -0.131 -9.742 6.218 1.00 0.00 H new ATOM 0 HG13 VAL A 17 1.211 -10.116 7.324 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.566 -7.223 8.336 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.922 -8.266 7.846 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.706 -6.672 7.085 1.00 0.00 H new ATOM 210 N CYS A 18 0.505 -8.390 3.487 1.00 0.00 N ATOM 211 CA CYS A 18 -0.407 -8.850 2.447 1.00 0.00 C ATOM 212 C CYS A 18 -0.005 -8.291 1.085 1.00 0.00 C ATOM 213 O CYS A 18 -0.130 -8.965 0.064 1.00 0.00 O ATOM 214 CB CYS A 18 -1.842 -8.433 2.777 1.00 0.00 C ATOM 215 SG CYS A 18 -2.238 -6.712 2.332 1.00 0.00 S ATOM 0 H CYS A 18 0.502 -7.381 3.634 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.352 -9.938 2.405 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.531 -9.099 2.257 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.012 -8.569 3.845 1.00 0.00 H new ATOM 220 N GLY A 19 0.479 -7.053 1.079 1.00 0.00 N ATOM 221 CA GLY A 19 0.893 -6.424 -0.162 1.00 0.00 C ATOM 222 C GLY A 19 -0.028 -5.292 -0.573 1.00 0.00 C ATOM 223 O GLY A 19 -0.952 -5.489 -1.362 1.00 0.00 O ATOM 0 H GLY A 19 0.592 -6.474 1.911 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.907 -6.041 -0.051 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.920 -7.172 -0.954 1.00 0.00 H new ATOM 227 N LYS A 20 0.224 -4.103 -0.037 1.00 0.00 N ATOM 228 CA LYS A 20 -0.589 -2.934 -0.352 1.00 0.00 C ATOM 229 C LYS A 20 0.284 -1.696 -0.530 1.00 0.00 C ATOM 230 O LYS A 20 1.496 -1.745 -0.323 1.00 0.00 O ATOM 231 CB LYS A 20 -1.618 -2.690 0.754 1.00 0.00 C ATOM 232 CG LYS A 20 -2.837 -1.911 0.291 1.00 0.00 C ATOM 233 CD LYS A 20 -4.045 -2.191 1.168 1.00 0.00 C ATOM 234 CE LYS A 20 -4.700 -3.516 0.809 1.00 0.00 C ATOM 235 NZ LYS A 20 -5.340 -3.472 -0.535 1.00 0.00 N ATOM 0 H LYS A 20 0.985 -3.923 0.618 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.111 -3.127 -1.289 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.942 -3.650 1.155 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.140 -2.148 1.570 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.615 -0.844 0.306 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.067 -2.174 -0.741 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.740 -2.206 2.214 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.770 -1.384 1.059 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.952 -4.308 0.829 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.449 -3.766 1.560 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.044 -4.234 -0.609 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.809 -2.553 -0.666 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -4.615 -3.599 -1.269 1.00 0.00 H new ATOM 249 N ALA A 21 -0.340 -0.587 -0.915 1.00 0.00 N ATOM 250 CA ALA A 21 0.380 0.664 -1.117 1.00 0.00 C ATOM 251 C ALA A 21 -0.439 1.854 -0.628 1.00 0.00 C ATOM 252 O ALA A 21 -1.647 1.925 -0.855 1.00 0.00 O ATOM 253 CB ALA A 21 0.737 0.835 -2.586 1.00 0.00 C ATOM 0 H ALA A 21 -1.343 -0.530 -1.093 1.00 0.00 H new ATOM 0 HA ALA A 21 1.299 0.624 -0.533 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.274 1.773 -2.723 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.368 0.006 -2.906 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.175 0.849 -3.183 1.00 0.00 H new ATOM 259 N PHE A 22 0.226 2.786 0.045 1.00 0.00 N ATOM 260 CA PHE A 22 -0.441 3.973 0.569 1.00 0.00 C ATOM 261 C PHE A 22 0.364 5.231 0.257 1.00 0.00 C ATOM 262 O PHE A 22 1.487 5.156 -0.243 1.00 0.00 O ATOM 263 CB PHE A 22 -0.644 3.845 2.080 1.00 0.00 C ATOM 264 CG PHE A 22 -1.389 2.604 2.482 1.00 0.00 C ATOM 265 CD1 PHE A 22 -0.710 1.419 2.714 1.00 0.00 C ATOM 266 CD2 PHE A 22 -2.766 2.623 2.627 1.00 0.00 C ATOM 267 CE1 PHE A 22 -1.393 0.275 3.083 1.00 0.00 C ATOM 268 CE2 PHE A 22 -3.454 1.483 2.997 1.00 0.00 C ATOM 269 CZ PHE A 22 -2.767 0.307 3.226 1.00 0.00 C ATOM 0 H PHE A 22 1.226 2.743 0.241 1.00 0.00 H new ATOM 0 HA PHE A 22 -1.414 4.056 0.085 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.329 3.850 2.571 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -1.187 4.718 2.441 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.364 1.389 2.605 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.309 3.540 2.449 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.853 -0.643 3.259 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.528 1.512 3.107 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.302 -0.585 3.516 1.00 0.00 H new ATOM 279 N VAL A 23 -0.218 6.388 0.556 1.00 0.00 N ATOM 280 CA VAL A 23 0.445 7.664 0.309 1.00 0.00 C ATOM 281 C VAL A 23 1.083 8.207 1.582 1.00 0.00 C ATOM 282 O VAL A 23 2.219 8.683 1.566 1.00 0.00 O ATOM 283 CB VAL A 23 -0.541 8.710 -0.245 1.00 0.00 C ATOM 284 CG1 VAL A 23 0.162 10.040 -0.469 1.00 0.00 C ATOM 285 CG2 VAL A 23 -1.179 8.211 -1.533 1.00 0.00 C ATOM 0 H VAL A 23 -1.147 6.468 0.970 1.00 0.00 H new ATOM 0 HA VAL A 23 1.222 7.479 -0.433 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.332 8.863 0.489 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -0.550 10.767 -0.860 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.567 10.401 0.476 1.00 0.00 H new ATOM 0 HG13 VAL A 23 0.974 9.906 -1.184 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -1.873 8.962 -1.910 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.403 8.028 -2.276 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.719 7.285 -1.336 1.00 0.00 H new ATOM 295 N LEU A 24 0.346 8.133 2.685 1.00 0.00 N ATOM 296 CA LEU A 24 0.841 8.617 3.969 1.00 0.00 C ATOM 297 C LEU A 24 1.167 7.454 4.901 1.00 0.00 C ATOM 298 O LEU A 24 0.857 6.301 4.602 1.00 0.00 O ATOM 299 CB LEU A 24 -0.194 9.534 4.623 1.00 0.00 C ATOM 300 CG LEU A 24 -0.775 10.633 3.733 1.00 0.00 C ATOM 301 CD1 LEU A 24 -2.119 11.101 4.270 1.00 0.00 C ATOM 302 CD2 LEU A 24 0.194 11.801 3.625 1.00 0.00 C ATOM 0 H LEU A 24 -0.596 7.743 2.716 1.00 0.00 H new ATOM 0 HA LEU A 24 1.756 9.181 3.789 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.016 8.918 4.989 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.265 10.004 5.493 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.929 10.221 2.735 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.517 11.883 3.623 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.814 10.261 4.293 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.991 11.494 5.279 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -0.237 12.573 2.988 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.381 12.212 4.617 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.133 11.456 3.193 1.00 0.00 H new ATOM 314 N SER A 25 1.792 7.765 6.032 1.00 0.00 N ATOM 315 CA SER A 25 2.161 6.746 7.007 1.00 0.00 C ATOM 316 C SER A 25 0.941 6.280 7.795 1.00 0.00 C ATOM 317 O SER A 25 0.758 5.086 8.029 1.00 0.00 O ATOM 318 CB SER A 25 3.224 7.287 7.964 1.00 0.00 C ATOM 319 OG SER A 25 2.787 8.481 8.590 1.00 0.00 O ATOM 0 H SER A 25 2.053 8.715 6.296 1.00 0.00 H new ATOM 0 HA SER A 25 2.570 5.893 6.466 1.00 0.00 H new ATOM 0 HB2 SER A 25 3.451 6.537 8.722 1.00 0.00 H new ATOM 0 HB3 SER A 25 4.148 7.477 7.417 1.00 0.00 H new ATOM 0 HG SER A 25 3.484 8.806 9.198 1.00 0.00 H new ATOM 325 N ALA A 26 0.108 7.233 8.201 1.00 0.00 N ATOM 326 CA ALA A 26 -1.097 6.921 8.961 1.00 0.00 C ATOM 327 C ALA A 26 -1.960 5.900 8.227 1.00 0.00 C ATOM 328 O ALA A 26 -2.493 4.972 8.835 1.00 0.00 O ATOM 329 CB ALA A 26 -1.892 8.190 9.232 1.00 0.00 C ATOM 0 H ALA A 26 0.245 8.227 8.017 1.00 0.00 H new ATOM 0 HA ALA A 26 -0.794 6.484 9.913 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -2.789 7.943 9.800 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.280 8.887 9.805 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.177 8.650 8.286 1.00 0.00 H new ATOM 335 N HIS A 27 -2.094 6.078 6.917 1.00 0.00 N ATOM 336 CA HIS A 27 -2.893 5.171 6.100 1.00 0.00 C ATOM 337 C HIS A 27 -2.344 3.749 6.171 1.00 0.00 C ATOM 338 O HIS A 27 -3.103 2.785 6.279 1.00 0.00 O ATOM 339 CB HIS A 27 -2.919 5.648 4.648 1.00 0.00 C ATOM 340 CG HIS A 27 -3.716 6.900 4.442 1.00 0.00 C ATOM 341 ND1 HIS A 27 -3.523 7.748 3.373 1.00 0.00 N ATOM 342 CD2 HIS A 27 -4.714 7.444 5.177 1.00 0.00 C ATOM 343 CE1 HIS A 27 -4.367 8.761 3.459 1.00 0.00 C ATOM 344 NE2 HIS A 27 -5.101 8.600 4.545 1.00 0.00 N ATOM 0 H HIS A 27 -1.660 6.842 6.398 1.00 0.00 H new ATOM 0 HA HIS A 27 -3.910 5.169 6.492 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -1.896 5.819 4.312 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -3.332 4.857 4.022 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -5.129 7.043 6.090 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -4.444 9.581 2.760 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -5.836 9.232 4.863 1.00 0.00 H new ATOM 352 N LEU A 28 -1.023 3.627 6.109 1.00 0.00 N ATOM 353 CA LEU A 28 -0.372 2.323 6.166 1.00 0.00 C ATOM 354 C LEU A 28 -0.597 1.660 7.521 1.00 0.00 C ATOM 355 O LEU A 28 -0.925 0.477 7.598 1.00 0.00 O ATOM 356 CB LEU A 28 1.127 2.466 5.898 1.00 0.00 C ATOM 357 CG LEU A 28 1.989 1.249 6.234 1.00 0.00 C ATOM 358 CD1 LEU A 28 1.676 0.097 5.291 1.00 0.00 C ATOM 359 CD2 LEU A 28 3.466 1.607 6.170 1.00 0.00 C ATOM 0 H LEU A 28 -0.382 4.415 6.019 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.814 1.691 5.395 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.266 2.704 4.843 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.498 3.317 6.469 1.00 0.00 H new ATOM 0 HG LEU A 28 1.757 0.933 7.251 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.299 -0.761 5.545 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.625 -0.177 5.387 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.879 0.402 4.264 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.064 0.729 6.412 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.714 1.949 5.165 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.680 2.400 6.887 1.00 0.00 H new ATOM 371 N ASN A 29 -0.420 2.433 8.588 1.00 0.00 N ATOM 372 CA ASN A 29 -0.605 1.921 9.941 1.00 0.00 C ATOM 373 C ASN A 29 -2.015 1.367 10.125 1.00 0.00 C ATOM 374 O ASN A 29 -2.193 0.211 10.507 1.00 0.00 O ATOM 375 CB ASN A 29 -0.341 3.026 10.967 1.00 0.00 C ATOM 376 CG ASN A 29 1.126 3.133 11.336 1.00 0.00 C ATOM 377 OD1 ASN A 29 1.671 2.263 12.016 1.00 0.00 O ATOM 378 ND2 ASN A 29 1.772 4.203 10.889 1.00 0.00 N ATOM 0 H ASN A 29 -0.149 3.415 8.542 1.00 0.00 H new ATOM 0 HA ASN A 29 0.108 1.111 10.097 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -0.682 3.980 10.566 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -0.926 2.831 11.866 1.00 0.00 H new ATOM 0 HD21 ASN A 29 2.761 4.329 11.106 1.00 0.00 H new ATOM 0 HD22 ASN A 29 1.280 4.899 10.329 1.00 0.00 H new ATOM 385 N GLN A 30 -3.013 2.201 9.851 1.00 0.00 N ATOM 386 CA GLN A 30 -4.407 1.795 9.987 1.00 0.00 C ATOM 387 C GLN A 30 -4.652 0.455 9.301 1.00 0.00 C ATOM 388 O GLN A 30 -5.415 -0.376 9.794 1.00 0.00 O ATOM 389 CB GLN A 30 -5.331 2.861 9.395 1.00 0.00 C ATOM 390 CG GLN A 30 -5.362 4.152 10.197 1.00 0.00 C ATOM 391 CD GLN A 30 -6.354 5.157 9.646 1.00 0.00 C ATOM 392 OE1 GLN A 30 -6.493 5.308 8.432 1.00 0.00 O ATOM 393 NE2 GLN A 30 -7.050 5.852 10.538 1.00 0.00 N ATOM 0 H GLN A 30 -2.882 3.162 9.534 1.00 0.00 H new ATOM 0 HA GLN A 30 -4.626 1.685 11.049 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -5.011 3.083 8.377 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -6.342 2.459 9.331 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -5.617 3.926 11.232 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -4.366 4.596 10.203 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -6.903 5.694 11.535 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -7.732 6.543 10.226 1.00 0.00 H new ATOM 402 N HIS A 31 -4.000 0.251 8.160 1.00 0.00 N ATOM 403 CA HIS A 31 -4.147 -0.989 7.407 1.00 0.00 C ATOM 404 C HIS A 31 -3.663 -2.182 8.224 1.00 0.00 C ATOM 405 O HIS A 31 -4.360 -3.191 8.342 1.00 0.00 O ATOM 406 CB HIS A 31 -3.370 -0.907 6.092 1.00 0.00 C ATOM 407 CG HIS A 31 -3.369 -2.187 5.316 1.00 0.00 C ATOM 408 ND1 HIS A 31 -4.511 -2.742 4.777 1.00 0.00 N ATOM 409 CD2 HIS A 31 -2.356 -3.023 4.988 1.00 0.00 C ATOM 410 CE1 HIS A 31 -4.201 -3.864 4.153 1.00 0.00 C ATOM 411 NE2 HIS A 31 -2.899 -4.057 4.265 1.00 0.00 N ATOM 0 H HIS A 31 -3.365 0.928 7.737 1.00 0.00 H new ATOM 0 HA HIS A 31 -5.205 -1.128 7.187 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.799 -0.118 5.475 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.340 -0.620 6.305 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -5.449 -2.347 4.849 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.315 -2.900 5.247 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -4.894 -4.513 3.639 1.00 0.00 H new ATOM 419 N LEU A 32 -2.465 -2.062 8.785 1.00 0.00 N ATOM 420 CA LEU A 32 -1.887 -3.131 9.591 1.00 0.00 C ATOM 421 C LEU A 32 -2.881 -3.622 10.639 1.00 0.00 C ATOM 422 O LEU A 32 -2.837 -4.779 11.057 1.00 0.00 O ATOM 423 CB LEU A 32 -0.607 -2.647 10.274 1.00 0.00 C ATOM 424 CG LEU A 32 0.559 -2.301 9.347 1.00 0.00 C ATOM 425 CD1 LEU A 32 1.607 -1.486 10.089 1.00 0.00 C ATOM 426 CD2 LEU A 32 1.176 -3.567 8.771 1.00 0.00 C ATOM 0 H LEU A 32 -1.875 -1.235 8.696 1.00 0.00 H new ATOM 0 HA LEU A 32 -1.646 -3.962 8.928 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -0.847 -1.765 10.868 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -0.276 -3.419 10.969 1.00 0.00 H new ATOM 0 HG LEU A 32 0.176 -1.699 8.523 1.00 0.00 H new ATOM 0 HD11 LEU A 32 2.429 -1.249 9.414 1.00 0.00 H new ATOM 0 HD12 LEU A 32 1.158 -0.562 10.453 1.00 0.00 H new ATOM 0 HD13 LEU A 32 1.986 -2.062 10.933 1.00 0.00 H new ATOM 0 HD21 LEU A 32 2.004 -3.302 8.114 1.00 0.00 H new ATOM 0 HD22 LEU A 32 1.544 -4.194 9.583 1.00 0.00 H new ATOM 0 HD23 LEU A 32 0.423 -4.113 8.203 1.00 0.00 H new ATOM 438 N ARG A 33 -3.778 -2.736 11.057 1.00 0.00 N ATOM 439 CA ARG A 33 -4.784 -3.079 12.055 1.00 0.00 C ATOM 440 C ARG A 33 -5.564 -4.322 11.635 1.00 0.00 C ATOM 441 O ARG A 33 -6.004 -5.105 12.477 1.00 0.00 O ATOM 442 CB ARG A 33 -5.745 -1.908 12.265 1.00 0.00 C ATOM 443 CG ARG A 33 -5.049 -0.607 12.632 1.00 0.00 C ATOM 444 CD ARG A 33 -4.416 -0.684 14.012 1.00 0.00 C ATOM 445 NE ARG A 33 -5.336 -0.252 15.061 1.00 0.00 N ATOM 446 CZ ARG A 33 -5.514 1.018 15.405 1.00 0.00 C ATOM 447 NH1 ARG A 33 -4.839 1.977 14.787 1.00 0.00 N ATOM 448 NH2 ARG A 33 -6.370 1.332 16.370 1.00 0.00 N ATOM 0 H ARG A 33 -3.829 -1.775 10.720 1.00 0.00 H new ATOM 0 HA ARG A 33 -4.271 -3.292 12.993 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -6.324 -1.756 11.354 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -6.453 -2.166 13.053 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -4.282 -0.382 11.891 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -5.768 0.212 12.606 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -4.098 -1.708 14.208 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -3.521 -0.062 14.036 1.00 0.00 H new ATOM 0 HE ARG A 33 -5.871 -0.965 15.556 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -4.181 1.740 14.045 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -4.978 2.952 15.054 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -6.892 0.597 16.848 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -6.506 2.308 16.633 1.00 0.00 H new ATOM 462 N VAL A 34 -5.732 -4.495 10.328 1.00 0.00 N ATOM 463 CA VAL A 34 -6.458 -5.642 9.796 1.00 0.00 C ATOM 464 C VAL A 34 -5.634 -6.919 9.919 1.00 0.00 C ATOM 465 O VAL A 34 -6.181 -8.021 9.976 1.00 0.00 O ATOM 466 CB VAL A 34 -6.838 -5.430 8.318 1.00 0.00 C ATOM 467 CG1 VAL A 34 -7.481 -4.066 8.123 1.00 0.00 C ATOM 468 CG2 VAL A 34 -5.615 -5.584 7.427 1.00 0.00 C ATOM 0 H VAL A 34 -5.375 -3.855 9.618 1.00 0.00 H new ATOM 0 HA VAL A 34 -7.369 -5.742 10.387 1.00 0.00 H new ATOM 0 HB VAL A 34 -7.564 -6.192 8.034 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -7.743 -3.934 7.073 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -8.382 -3.998 8.733 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -6.780 -3.287 8.423 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -5.901 -5.431 6.386 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -4.864 -4.846 7.709 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -5.202 -6.586 7.546 1.00 0.00 H new ATOM 478 N HIS A 35 -4.314 -6.764 9.960 1.00 0.00 N ATOM 479 CA HIS A 35 -3.414 -7.906 10.078 1.00 0.00 C ATOM 480 C HIS A 35 -3.227 -8.302 11.540 1.00 0.00 C ATOM 481 O HIS A 35 -3.109 -9.484 11.864 1.00 0.00 O ATOM 482 CB HIS A 35 -2.059 -7.580 9.449 1.00 0.00 C ATOM 483 CG HIS A 35 -2.148 -7.185 8.007 1.00 0.00 C ATOM 484 ND1 HIS A 35 -3.053 -7.742 7.128 1.00 0.00 N ATOM 485 CD2 HIS A 35 -1.438 -6.281 7.291 1.00 0.00 C ATOM 486 CE1 HIS A 35 -2.896 -7.199 5.934 1.00 0.00 C ATOM 487 NE2 HIS A 35 -1.923 -6.309 6.006 1.00 0.00 N ATOM 0 H HIS A 35 -3.844 -5.860 9.913 1.00 0.00 H new ATOM 0 HA HIS A 35 -3.861 -8.746 9.547 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.592 -6.771 10.011 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.407 -8.449 9.540 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -3.737 -8.461 7.363 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.640 -5.655 7.661 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -3.466 -7.442 5.050 1.00 0.00 H new ATOM 495 N THR A 36 -3.200 -7.305 12.419 1.00 0.00 N ATOM 496 CA THR A 36 -3.026 -7.549 13.846 1.00 0.00 C ATOM 497 C THR A 36 -4.343 -7.952 14.500 1.00 0.00 C ATOM 498 O THR A 36 -4.690 -7.456 15.571 1.00 0.00 O ATOM 499 CB THR A 36 -2.468 -6.306 14.564 1.00 0.00 C ATOM 500 OG1 THR A 36 -2.223 -6.606 15.943 1.00 0.00 O ATOM 501 CG2 THR A 36 -3.438 -5.139 14.458 1.00 0.00 C ATOM 0 H THR A 36 -3.296 -6.321 12.168 1.00 0.00 H new ATOM 0 HA THR A 36 -2.311 -8.366 13.942 1.00 0.00 H new ATOM 0 HB THR A 36 -1.532 -6.024 14.082 1.00 0.00 H new ATOM 0 HG1 THR A 36 -3.055 -6.906 16.365 1.00 0.00 H new ATOM 0 HG21 THR A 36 -3.022 -4.273 14.972 1.00 0.00 H new ATOM 0 HG22 THR A 36 -3.600 -4.895 13.408 1.00 0.00 H new ATOM 0 HG23 THR A 36 -4.388 -5.413 14.917 1.00 0.00 H new ATOM 509 N GLN A 37 -5.071 -8.852 13.848 1.00 0.00 N ATOM 510 CA GLN A 37 -6.350 -9.321 14.367 1.00 0.00 C ATOM 511 C GLN A 37 -6.229 -10.740 14.913 1.00 0.00 C ATOM 512 O GLN A 37 -5.287 -11.461 14.589 1.00 0.00 O ATOM 513 CB GLN A 37 -7.418 -9.272 13.273 1.00 0.00 C ATOM 514 CG GLN A 37 -8.834 -9.136 13.810 1.00 0.00 C ATOM 515 CD GLN A 37 -8.953 -8.064 14.875 1.00 0.00 C ATOM 516 OE1 GLN A 37 -8.705 -6.886 14.617 1.00 0.00 O ATOM 517 NE2 GLN A 37 -9.336 -8.467 16.081 1.00 0.00 N ATOM 0 H GLN A 37 -4.797 -9.271 12.959 1.00 0.00 H new ATOM 0 HA GLN A 37 -6.646 -8.661 15.183 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -7.208 -8.433 12.609 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -7.352 -10.179 12.672 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -9.510 -8.902 12.987 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -9.155 -10.092 14.224 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -9.531 -9.454 16.251 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -9.435 -7.790 16.837 1.00 0.00 H new ATOM 526 N GLU A 38 -7.190 -11.132 15.745 1.00 0.00 N ATOM 527 CA GLU A 38 -7.189 -12.465 16.336 1.00 0.00 C ATOM 528 C GLU A 38 -7.242 -13.540 15.255 1.00 0.00 C ATOM 529 O GLU A 38 -8.070 -13.482 14.345 1.00 0.00 O ATOM 530 CB GLU A 38 -8.375 -12.625 17.289 1.00 0.00 C ATOM 531 CG GLU A 38 -8.432 -13.983 17.968 1.00 0.00 C ATOM 532 CD GLU A 38 -7.274 -14.208 18.921 1.00 0.00 C ATOM 533 OE1 GLU A 38 -6.714 -13.210 19.421 1.00 0.00 O ATOM 534 OE2 GLU A 38 -6.928 -15.383 19.166 1.00 0.00 O ATOM 0 H GLU A 38 -7.977 -10.546 16.024 1.00 0.00 H new ATOM 0 HA GLU A 38 -6.262 -12.585 16.897 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -8.324 -11.849 18.052 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -9.300 -12.467 16.734 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -9.370 -14.072 18.515 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -8.430 -14.765 17.209 1.00 0.00 H new ATOM 541 N THR A 39 -6.353 -14.523 15.361 1.00 0.00 N ATOM 542 CA THR A 39 -6.296 -15.611 14.393 1.00 0.00 C ATOM 543 C THR A 39 -5.985 -16.938 15.075 1.00 0.00 C ATOM 544 O THR A 39 -5.716 -16.983 16.276 1.00 0.00 O ATOM 545 CB THR A 39 -5.236 -15.342 13.308 1.00 0.00 C ATOM 546 OG1 THR A 39 -3.954 -15.142 13.914 1.00 0.00 O ATOM 547 CG2 THR A 39 -5.607 -14.122 12.479 1.00 0.00 C ATOM 0 H THR A 39 -5.662 -14.588 16.109 1.00 0.00 H new ATOM 0 HA THR A 39 -7.278 -15.669 13.924 1.00 0.00 H new ATOM 0 HB THR A 39 -5.194 -16.210 12.649 1.00 0.00 H new ATOM 0 HG1 THR A 39 -3.286 -14.973 13.217 1.00 0.00 H new ATOM 0 HG21 THR A 39 -4.844 -13.952 11.720 1.00 0.00 H new ATOM 0 HG22 THR A 39 -6.569 -14.290 11.995 1.00 0.00 H new ATOM 0 HG23 THR A 39 -5.674 -13.248 13.127 1.00 0.00 H new ATOM 555 N LEU A 40 -6.021 -18.017 14.301 1.00 0.00 N ATOM 556 CA LEU A 40 -5.741 -19.348 14.831 1.00 0.00 C ATOM 557 C LEU A 40 -4.248 -19.654 14.772 1.00 0.00 C ATOM 558 O LEU A 40 -3.486 -18.957 14.102 1.00 0.00 O ATOM 559 CB LEU A 40 -6.521 -20.405 14.047 1.00 0.00 C ATOM 560 CG LEU A 40 -8.024 -20.468 14.320 1.00 0.00 C ATOM 561 CD1 LEU A 40 -8.711 -19.208 13.815 1.00 0.00 C ATOM 562 CD2 LEU A 40 -8.632 -21.704 13.673 1.00 0.00 C ATOM 0 H LEU A 40 -6.241 -17.997 13.305 1.00 0.00 H new ATOM 0 HA LEU A 40 -6.057 -19.371 15.874 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -6.372 -20.223 12.983 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -6.091 -21.382 14.266 1.00 0.00 H new ATOM 0 HG LEU A 40 -8.176 -20.534 15.397 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -9.780 -19.270 14.018 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -8.295 -18.338 14.324 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -8.550 -19.111 12.741 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -9.702 -21.733 13.878 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -8.469 -21.668 12.596 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -8.161 -22.598 14.082 1.00 0.00 H new ATOM 574 N SER A 41 -3.836 -20.703 15.478 1.00 0.00 N ATOM 575 CA SER A 41 -2.433 -21.101 15.507 1.00 0.00 C ATOM 576 C SER A 41 -1.857 -21.166 14.096 1.00 0.00 C ATOM 577 O SER A 41 -2.376 -21.873 13.233 1.00 0.00 O ATOM 578 CB SER A 41 -2.281 -22.459 16.195 1.00 0.00 C ATOM 579 OG SER A 41 -0.929 -22.883 16.194 1.00 0.00 O ATOM 0 H SER A 41 -4.453 -21.292 16.037 1.00 0.00 H new ATOM 0 HA SER A 41 -1.880 -20.351 16.072 1.00 0.00 H new ATOM 0 HB2 SER A 41 -2.644 -22.393 17.221 1.00 0.00 H new ATOM 0 HB3 SER A 41 -2.898 -23.199 15.686 1.00 0.00 H new ATOM 0 HG SER A 41 -0.858 -23.752 16.641 1.00 0.00 H new ATOM 585 N GLY A 42 -0.779 -20.421 13.869 1.00 0.00 N ATOM 586 CA GLY A 42 -0.149 -20.407 12.561 1.00 0.00 C ATOM 587 C GLY A 42 0.593 -19.114 12.289 1.00 0.00 C ATOM 588 O GLY A 42 0.086 -18.210 11.627 1.00 0.00 O ATOM 0 H GLY A 42 -0.331 -19.827 14.567 1.00 0.00 H new ATOM 0 HA2 GLY A 42 0.546 -21.244 12.487 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -0.909 -20.555 11.794 1.00 0.00 H new ATOM 592 N PRO A 43 1.825 -19.014 12.810 1.00 0.00 N ATOM 593 CA PRO A 43 2.665 -17.826 12.634 1.00 0.00 C ATOM 594 C PRO A 43 3.153 -17.669 11.198 1.00 0.00 C ATOM 595 O PRO A 43 3.412 -18.655 10.509 1.00 0.00 O ATOM 596 CB PRO A 43 3.845 -18.083 13.574 1.00 0.00 C ATOM 597 CG PRO A 43 3.913 -19.566 13.701 1.00 0.00 C ATOM 598 CD PRO A 43 2.494 -20.054 13.611 1.00 0.00 C ATOM 0 HA PRO A 43 2.121 -16.907 12.852 1.00 0.00 H new ATOM 0 HB2 PRO A 43 4.771 -17.678 13.166 1.00 0.00 H new ATOM 0 HB3 PRO A 43 3.689 -17.609 14.543 1.00 0.00 H new ATOM 0 HG2 PRO A 43 4.525 -19.998 12.909 1.00 0.00 H new ATOM 0 HG3 PRO A 43 4.366 -19.856 14.649 1.00 0.00 H new ATOM 0 HD2 PRO A 43 2.435 -21.031 13.131 1.00 0.00 H new ATOM 0 HD3 PRO A 43 2.041 -20.155 14.597 1.00 0.00 H new ATOM 606 N SER A 44 3.277 -16.422 10.753 1.00 0.00 N ATOM 607 CA SER A 44 3.731 -16.136 9.397 1.00 0.00 C ATOM 608 C SER A 44 5.249 -16.247 9.298 1.00 0.00 C ATOM 609 O SER A 44 5.974 -15.808 10.190 1.00 0.00 O ATOM 610 CB SER A 44 3.281 -14.738 8.970 1.00 0.00 C ATOM 611 OG SER A 44 3.095 -14.667 7.567 1.00 0.00 O ATOM 0 H SER A 44 3.069 -15.594 11.312 1.00 0.00 H new ATOM 0 HA SER A 44 3.286 -16.873 8.728 1.00 0.00 H new ATOM 0 HB2 SER A 44 2.350 -14.482 9.476 1.00 0.00 H new ATOM 0 HB3 SER A 44 4.025 -14.003 9.279 1.00 0.00 H new ATOM 0 HG SER A 44 2.806 -13.764 7.321 1.00 0.00 H new ATOM 617 N SER A 45 5.723 -16.837 8.205 1.00 0.00 N ATOM 618 CA SER A 45 7.155 -17.010 7.989 1.00 0.00 C ATOM 619 C SER A 45 7.865 -15.660 7.949 1.00 0.00 C ATOM 620 O SER A 45 7.226 -14.609 7.978 1.00 0.00 O ATOM 621 CB SER A 45 7.408 -17.771 6.687 1.00 0.00 C ATOM 622 OG SER A 45 7.156 -16.950 5.559 1.00 0.00 O ATOM 0 H SER A 45 5.136 -17.203 7.455 1.00 0.00 H new ATOM 0 HA SER A 45 7.556 -17.587 8.822 1.00 0.00 H new ATOM 0 HB2 SER A 45 8.440 -18.122 6.662 1.00 0.00 H new ATOM 0 HB3 SER A 45 6.770 -18.654 6.648 1.00 0.00 H new ATOM 0 HG SER A 45 7.327 -17.459 4.739 1.00 0.00 H new ATOM 628 N GLY A 46 9.192 -15.699 7.883 1.00 0.00 N ATOM 629 CA GLY A 46 9.969 -14.473 7.840 1.00 0.00 C ATOM 630 C GLY A 46 11.307 -14.610 8.538 1.00 0.00 C ATOM 631 O GLY A 46 12.317 -14.803 7.864 1.00 0.00 O ATOM 0 H GLY A 46 9.743 -16.557 7.859 1.00 0.00 H new ATOM 0 HA2 GLY A 46 10.132 -14.186 6.801 1.00 0.00 H new ATOM 0 HA3 GLY A 46 9.400 -13.669 8.307 1.00 0.00 H new TER 635 GLY A 46 HETATM 636 ZN ZN A 201 -1.616 -5.473 4.270 1.00 0.00 ZN