USER MOD reduce.3.24.130724 H: found=0, std=0, add=282, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 279 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 ASN :FLIP amide:sc= -2.54! C(o=-3.1!,f=-2.5!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot 25:sc= 0.461 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= -0.0716 USER MOD Single : A 25 LYS NZ :NH3+ 156:sc= 0 (180deg=-0.316) USER MOD Single : A 27 GLN : amide:sc= -0.316 K(o=-0.32,f=-0.93) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN :FLIP amide:sc= -0.0596 F(o=-2.6!,f=-0.06) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 34:sc= 0.941 USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=-0.035) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= -0.206 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 22.277 2.651 2.256 1.00 0.00 N ATOM 2 CA GLY A 1 23.052 1.611 2.908 1.00 0.00 C ATOM 3 C GLY A 1 23.096 1.778 4.414 1.00 0.00 C ATOM 4 O GLY A 1 24.031 2.369 4.953 1.00 0.00 O ATOM 0 H1 GLY A 1 22.278 2.492 1.228 1.00 0.00 H new ATOM 0 H2 GLY A 1 21.299 2.628 2.609 1.00 0.00 H new ATOM 0 H3 GLY A 1 22.698 3.579 2.463 1.00 0.00 H new ATOM 0 HA2 GLY A 1 22.625 0.638 2.666 1.00 0.00 H new ATOM 0 HA3 GLY A 1 24.069 1.619 2.515 1.00 0.00 H new ATOM 8 N SER A 2 22.079 1.258 5.095 1.00 0.00 N ATOM 9 CA SER A 2 22.002 1.357 6.547 1.00 0.00 C ATOM 10 C SER A 2 21.607 0.018 7.163 1.00 0.00 C ATOM 11 O SER A 2 20.458 -0.411 7.057 1.00 0.00 O ATOM 12 CB SER A 2 20.996 2.435 6.954 1.00 0.00 C ATOM 13 OG SER A 2 21.495 3.731 6.672 1.00 0.00 O ATOM 0 H SER A 2 21.298 0.764 4.664 1.00 0.00 H new ATOM 0 HA SER A 2 22.989 1.632 6.920 1.00 0.00 H new ATOM 0 HB2 SER A 2 20.057 2.280 6.423 1.00 0.00 H new ATOM 0 HB3 SER A 2 20.778 2.350 8.018 1.00 0.00 H new ATOM 0 HG SER A 2 20.833 4.402 6.940 1.00 0.00 H new ATOM 19 N SER A 3 22.568 -0.637 7.807 1.00 0.00 N ATOM 20 CA SER A 3 22.322 -1.929 8.437 1.00 0.00 C ATOM 21 C SER A 3 21.782 -1.749 9.852 1.00 0.00 C ATOM 22 O SER A 3 22.347 -1.007 10.655 1.00 0.00 O ATOM 23 CB SER A 3 23.609 -2.756 8.471 1.00 0.00 C ATOM 24 OG SER A 3 23.748 -3.531 7.292 1.00 0.00 O ATOM 0 H SER A 3 23.524 -0.294 7.906 1.00 0.00 H new ATOM 0 HA SER A 3 21.574 -2.458 7.846 1.00 0.00 H new ATOM 0 HB2 SER A 3 24.468 -2.094 8.578 1.00 0.00 H new ATOM 0 HB3 SER A 3 23.601 -3.411 9.342 1.00 0.00 H new ATOM 0 HG SER A 3 24.579 -4.049 7.337 1.00 0.00 H new ATOM 30 N GLY A 4 20.683 -2.435 10.151 1.00 0.00 N ATOM 31 CA GLY A 4 20.083 -2.338 11.469 1.00 0.00 C ATOM 32 C GLY A 4 18.653 -2.838 11.494 1.00 0.00 C ATOM 33 O GLY A 4 18.258 -3.567 12.404 1.00 0.00 O ATOM 0 H GLY A 4 20.197 -3.056 9.504 1.00 0.00 H new ATOM 0 HA2 GLY A 4 20.678 -2.913 12.179 1.00 0.00 H new ATOM 0 HA3 GLY A 4 20.107 -1.300 11.800 1.00 0.00 H new ATOM 37 N SER A 5 17.873 -2.445 10.492 1.00 0.00 N ATOM 38 CA SER A 5 16.476 -2.853 10.405 1.00 0.00 C ATOM 39 C SER A 5 16.240 -3.724 9.175 1.00 0.00 C ATOM 40 O SER A 5 15.678 -4.815 9.271 1.00 0.00 O ATOM 41 CB SER A 5 15.565 -1.625 10.357 1.00 0.00 C ATOM 42 OG SER A 5 15.636 -0.890 11.567 1.00 0.00 O ATOM 0 H SER A 5 18.185 -1.844 9.729 1.00 0.00 H new ATOM 0 HA SER A 5 16.238 -3.438 11.294 1.00 0.00 H new ATOM 0 HB2 SER A 5 15.854 -0.986 9.522 1.00 0.00 H new ATOM 0 HB3 SER A 5 14.536 -1.938 10.178 1.00 0.00 H new ATOM 0 HG SER A 5 15.046 -0.109 11.511 1.00 0.00 H new ATOM 48 N SER A 6 16.673 -3.232 8.018 1.00 0.00 N ATOM 49 CA SER A 6 16.506 -3.962 6.767 1.00 0.00 C ATOM 50 C SER A 6 17.520 -5.098 6.661 1.00 0.00 C ATOM 51 O SER A 6 18.486 -5.155 7.420 1.00 0.00 O ATOM 52 CB SER A 6 16.659 -3.015 5.575 1.00 0.00 C ATOM 53 OG SER A 6 17.986 -2.529 5.476 1.00 0.00 O ATOM 0 H SER A 6 17.142 -2.331 7.921 1.00 0.00 H new ATOM 0 HA SER A 6 15.504 -4.390 6.756 1.00 0.00 H new ATOM 0 HB2 SER A 6 16.390 -3.536 4.656 1.00 0.00 H new ATOM 0 HB3 SER A 6 15.969 -2.178 5.681 1.00 0.00 H new ATOM 0 HG SER A 6 18.058 -1.928 4.706 1.00 0.00 H new ATOM 59 N GLY A 7 17.291 -6.001 5.713 1.00 0.00 N ATOM 60 CA GLY A 7 18.191 -7.123 5.524 1.00 0.00 C ATOM 61 C GLY A 7 17.972 -7.826 4.199 1.00 0.00 C ATOM 62 O GLY A 7 18.008 -7.198 3.140 1.00 0.00 O ATOM 0 H GLY A 7 16.498 -5.975 5.072 1.00 0.00 H new ATOM 0 HA2 GLY A 7 19.221 -6.771 5.579 1.00 0.00 H new ATOM 0 HA3 GLY A 7 18.053 -7.836 6.337 1.00 0.00 H new ATOM 66 N THR A 8 17.744 -9.135 4.256 1.00 0.00 N ATOM 67 CA THR A 8 17.521 -9.925 3.051 1.00 0.00 C ATOM 68 C THR A 8 16.078 -10.408 2.970 1.00 0.00 C ATOM 69 O THR A 8 15.620 -11.173 3.819 1.00 0.00 O ATOM 70 CB THR A 8 18.462 -11.143 2.996 1.00 0.00 C ATOM 71 OG1 THR A 8 18.157 -11.946 1.850 1.00 0.00 O ATOM 72 CG2 THR A 8 18.336 -11.982 4.258 1.00 0.00 C ATOM 0 H THR A 8 17.709 -9.670 5.124 1.00 0.00 H new ATOM 0 HA THR A 8 17.732 -9.274 2.203 1.00 0.00 H new ATOM 0 HB THR A 8 19.487 -10.780 2.922 1.00 0.00 H new ATOM 0 HG1 THR A 8 18.761 -12.718 1.821 1.00 0.00 H new ATOM 0 HG21 THR A 8 19.010 -12.836 4.196 1.00 0.00 H new ATOM 0 HG22 THR A 8 18.597 -11.376 5.125 1.00 0.00 H new ATOM 0 HG23 THR A 8 17.310 -12.336 4.359 1.00 0.00 H new ATOM 80 N GLY A 9 15.364 -9.957 1.943 1.00 0.00 N ATOM 81 CA GLY A 9 13.979 -10.355 1.770 1.00 0.00 C ATOM 82 C GLY A 9 13.046 -9.167 1.643 1.00 0.00 C ATOM 83 O GLY A 9 13.476 -8.019 1.745 1.00 0.00 O ATOM 0 H GLY A 9 15.720 -9.323 1.228 1.00 0.00 H new ATOM 0 HA2 GLY A 9 13.892 -10.978 0.880 1.00 0.00 H new ATOM 0 HA3 GLY A 9 13.671 -10.966 2.619 1.00 0.00 H new ATOM 87 N GLU A 10 11.766 -9.444 1.418 1.00 0.00 N ATOM 88 CA GLU A 10 10.770 -8.388 1.273 1.00 0.00 C ATOM 89 C GLU A 10 9.367 -8.975 1.158 1.00 0.00 C ATOM 90 O GLU A 10 9.134 -9.910 0.394 1.00 0.00 O ATOM 91 CB GLU A 10 11.079 -7.530 0.044 1.00 0.00 C ATOM 92 CG GLU A 10 11.104 -8.317 -1.256 1.00 0.00 C ATOM 93 CD GLU A 10 11.380 -7.441 -2.463 1.00 0.00 C ATOM 94 OE1 GLU A 10 10.724 -6.386 -2.592 1.00 0.00 O ATOM 95 OE2 GLU A 10 12.251 -7.811 -3.278 1.00 0.00 O ATOM 0 H GLU A 10 11.394 -10.390 1.332 1.00 0.00 H new ATOM 0 HA GLU A 10 10.810 -7.761 2.164 1.00 0.00 H new ATOM 0 HB2 GLU A 10 10.333 -6.739 -0.034 1.00 0.00 H new ATOM 0 HB3 GLU A 10 12.045 -7.044 0.184 1.00 0.00 H new ATOM 0 HG2 GLU A 10 11.867 -9.092 -1.192 1.00 0.00 H new ATOM 0 HG3 GLU A 10 10.147 -8.822 -1.389 1.00 0.00 H new ATOM 102 N ASN A 11 8.434 -8.418 1.925 1.00 0.00 N ATOM 103 CA ASN A 11 7.053 -8.887 1.910 1.00 0.00 C ATOM 104 C ASN A 11 6.308 -8.345 0.694 1.00 0.00 C ATOM 105 O ASN A 11 6.633 -7.287 0.156 1.00 0.00 O ATOM 106 CB ASN A 11 6.336 -8.462 3.193 1.00 0.00 C ATOM 107 CG ASN A 11 6.661 -9.369 4.365 1.00 0.00 C ATOM 108 OD1 ASN A 11 7.945 -9.494 4.677 1.00 0.00 O flip ATOM 109 ND2 ASN A 11 5.767 -9.949 4.981 1.00 0.00 N flip ATOM 0 H ASN A 11 8.609 -7.642 2.564 1.00 0.00 H new ATOM 0 HA ASN A 11 7.065 -9.975 1.851 1.00 0.00 H new ATOM 0 HB2 ASN A 11 6.617 -7.438 3.441 1.00 0.00 H new ATOM 0 HB3 ASN A 11 5.259 -8.465 3.022 1.00 0.00 H new ATOM 0 HD21 ASN A 11 4.793 -9.823 4.705 1.00 0.00 H new ATOM 0 HD22 ASN A 11 6.000 -10.556 5.767 1.00 0.00 H new ATOM 116 N PRO A 12 5.282 -9.087 0.251 1.00 0.00 N ATOM 117 CA PRO A 12 4.468 -8.701 -0.906 1.00 0.00 C ATOM 118 C PRO A 12 3.592 -7.486 -0.618 1.00 0.00 C ATOM 119 O PRO A 12 3.027 -6.886 -1.533 1.00 0.00 O ATOM 120 CB PRO A 12 3.601 -9.937 -1.157 1.00 0.00 C ATOM 121 CG PRO A 12 3.522 -10.620 0.164 1.00 0.00 C ATOM 122 CD PRO A 12 4.838 -10.359 0.844 1.00 0.00 C ATOM 0 HA PRO A 12 5.082 -8.413 -1.759 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.611 -9.659 -1.519 1.00 0.00 H new ATOM 0 HB3 PRO A 12 4.046 -10.586 -1.912 1.00 0.00 H new ATOM 0 HG2 PRO A 12 2.693 -10.231 0.755 1.00 0.00 H new ATOM 0 HG3 PRO A 12 3.352 -11.690 0.041 1.00 0.00 H new ATOM 0 HD2 PRO A 12 4.723 -10.280 1.925 1.00 0.00 H new ATOM 0 HD3 PRO A 12 5.553 -11.161 0.657 1.00 0.00 H new ATOM 130 N TYR A 13 3.485 -7.128 0.656 1.00 0.00 N ATOM 131 CA TYR A 13 2.676 -5.985 1.064 1.00 0.00 C ATOM 132 C TYR A 13 3.367 -5.197 2.173 1.00 0.00 C ATOM 133 O TYR A 13 3.529 -5.688 3.289 1.00 0.00 O ATOM 134 CB TYR A 13 1.298 -6.451 1.536 1.00 0.00 C ATOM 135 CG TYR A 13 0.601 -7.368 0.557 1.00 0.00 C ATOM 136 CD1 TYR A 13 0.019 -6.868 -0.601 1.00 0.00 C ATOM 137 CD2 TYR A 13 0.525 -8.736 0.790 1.00 0.00 C ATOM 138 CE1 TYR A 13 -0.620 -7.702 -1.498 1.00 0.00 C ATOM 139 CE2 TYR A 13 -0.111 -9.578 -0.102 1.00 0.00 C ATOM 140 CZ TYR A 13 -0.682 -9.057 -1.244 1.00 0.00 C ATOM 141 OH TYR A 13 -1.316 -9.891 -2.135 1.00 0.00 O ATOM 0 H TYR A 13 3.948 -7.613 1.425 1.00 0.00 H new ATOM 0 HA TYR A 13 2.554 -5.331 0.200 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.405 -6.966 2.490 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.670 -5.578 1.714 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.067 -5.808 -0.804 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.971 -9.148 1.683 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.068 -7.296 -2.393 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.161 -10.639 0.094 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.270 -10.814 -1.809 1.00 0.00 H new ATOM 151 N GLU A 14 3.771 -3.971 1.855 1.00 0.00 N ATOM 152 CA GLU A 14 4.444 -3.114 2.824 1.00 0.00 C ATOM 153 C GLU A 14 3.951 -1.675 2.713 1.00 0.00 C ATOM 154 O GLU A 14 4.259 -0.973 1.749 1.00 0.00 O ATOM 155 CB GLU A 14 5.959 -3.163 2.615 1.00 0.00 C ATOM 156 CG GLU A 14 6.720 -2.131 3.431 1.00 0.00 C ATOM 157 CD GLU A 14 8.189 -2.062 3.061 1.00 0.00 C ATOM 158 OE1 GLU A 14 8.501 -1.538 1.971 1.00 0.00 O ATOM 159 OE2 GLU A 14 9.025 -2.531 3.860 1.00 0.00 O ATOM 0 H GLU A 14 3.644 -3.549 0.935 1.00 0.00 H new ATOM 0 HA GLU A 14 4.209 -3.484 3.822 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.321 -4.158 2.874 1.00 0.00 H new ATOM 0 HB3 GLU A 14 6.177 -3.010 1.558 1.00 0.00 H new ATOM 0 HG2 GLU A 14 6.266 -1.151 3.285 1.00 0.00 H new ATOM 0 HG3 GLU A 14 6.627 -2.370 4.490 1.00 0.00 H new ATOM 166 N CYS A 15 3.181 -1.241 3.706 1.00 0.00 N ATOM 167 CA CYS A 15 2.643 0.113 3.722 1.00 0.00 C ATOM 168 C CYS A 15 3.699 1.124 3.283 1.00 0.00 C ATOM 169 O CYS A 15 4.763 1.230 3.893 1.00 0.00 O ATOM 170 CB CYS A 15 2.133 0.466 5.120 1.00 0.00 C ATOM 171 SG CYS A 15 1.574 2.191 5.295 1.00 0.00 S ATOM 0 H CYS A 15 2.916 -1.809 4.511 1.00 0.00 H new ATOM 0 HA CYS A 15 1.811 0.154 3.019 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.307 -0.199 5.373 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.927 0.278 5.843 1.00 0.00 H new ATOM 176 N CYS A 16 3.397 1.864 2.222 1.00 0.00 N ATOM 177 CA CYS A 16 4.319 2.865 1.700 1.00 0.00 C ATOM 178 C CYS A 16 3.972 4.253 2.231 1.00 0.00 C ATOM 179 O CYS A 16 3.994 5.235 1.490 1.00 0.00 O ATOM 180 CB CYS A 16 4.288 2.870 0.170 1.00 0.00 C ATOM 181 SG CYS A 16 4.829 1.305 -0.589 1.00 0.00 S ATOM 0 H CYS A 16 2.520 1.789 1.706 1.00 0.00 H new ATOM 0 HA CYS A 16 5.324 2.607 2.035 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.273 3.091 -0.162 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.925 3.677 -0.193 1.00 0.00 H new ATOM 0 HG CYS A 16 4.650 0.330 0.252 1.00 0.00 H new ATOM 186 N GLU A 17 3.651 4.325 3.519 1.00 0.00 N ATOM 187 CA GLU A 17 3.299 5.592 4.148 1.00 0.00 C ATOM 188 C GLU A 17 4.088 5.797 5.439 1.00 0.00 C ATOM 189 O GLU A 17 4.639 6.871 5.679 1.00 0.00 O ATOM 190 CB GLU A 17 1.798 5.641 4.442 1.00 0.00 C ATOM 191 CG GLU A 17 0.931 5.570 3.196 1.00 0.00 C ATOM 192 CD GLU A 17 0.752 6.922 2.533 1.00 0.00 C ATOM 193 OE1 GLU A 17 1.756 7.648 2.384 1.00 0.00 O ATOM 194 OE2 GLU A 17 -0.394 7.252 2.162 1.00 0.00 O ATOM 0 H GLU A 17 3.628 3.521 4.147 1.00 0.00 H new ATOM 0 HA GLU A 17 3.553 6.395 3.456 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.539 4.814 5.103 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.572 6.562 4.980 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.380 4.877 2.484 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.047 5.167 3.460 1.00 0.00 H new ATOM 201 N CYS A 18 4.136 4.759 6.267 1.00 0.00 N ATOM 202 CA CYS A 18 4.855 4.823 7.533 1.00 0.00 C ATOM 203 C CYS A 18 6.011 3.826 7.553 1.00 0.00 C ATOM 204 O CYS A 18 7.122 4.156 7.965 1.00 0.00 O ATOM 205 CB CYS A 18 3.905 4.542 8.698 1.00 0.00 C ATOM 206 SG CYS A 18 3.181 2.871 8.682 1.00 0.00 S ATOM 0 H CYS A 18 3.685 3.863 6.083 1.00 0.00 H new ATOM 0 HA CYS A 18 5.263 5.828 7.640 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.444 4.683 9.635 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.099 5.276 8.680 1.00 0.00 H new ATOM 211 N GLY A 19 5.739 2.604 7.105 1.00 0.00 N ATOM 212 CA GLY A 19 6.765 1.578 7.080 1.00 0.00 C ATOM 213 C GLY A 19 6.324 0.301 7.767 1.00 0.00 C ATOM 214 O GLY A 19 7.061 -0.265 8.575 1.00 0.00 O ATOM 0 H GLY A 19 4.827 2.306 6.759 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.029 1.358 6.046 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.665 1.956 7.565 1.00 0.00 H new ATOM 218 N LYS A 20 5.118 -0.155 7.448 1.00 0.00 N ATOM 219 CA LYS A 20 4.578 -1.373 8.040 1.00 0.00 C ATOM 220 C LYS A 20 4.531 -2.502 7.014 1.00 0.00 C ATOM 221 O LYS A 20 4.717 -2.276 5.819 1.00 0.00 O ATOM 222 CB LYS A 20 3.176 -1.117 8.597 1.00 0.00 C ATOM 223 CG LYS A 20 3.172 -0.312 9.885 1.00 0.00 C ATOM 224 CD LYS A 20 3.260 -1.212 11.106 1.00 0.00 C ATOM 225 CE LYS A 20 3.537 -0.412 12.369 1.00 0.00 C ATOM 226 NZ LYS A 20 2.280 0.059 13.014 1.00 0.00 N ATOM 0 H LYS A 20 4.495 0.301 6.782 1.00 0.00 H new ATOM 0 HA LYS A 20 5.236 -1.673 8.855 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.587 -0.590 7.847 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.684 -2.073 8.774 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.012 0.383 9.883 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.263 0.287 9.938 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.327 -1.764 11.221 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.050 -1.949 10.960 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.098 -1.027 13.073 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.164 0.446 12.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.511 0.600 13.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.757 0.667 12.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.693 -0.760 13.270 1.00 0.00 H new ATOM 240 N VAL A 21 4.278 -3.717 7.490 1.00 0.00 N ATOM 241 CA VAL A 21 4.203 -4.880 6.614 1.00 0.00 C ATOM 242 C VAL A 21 3.029 -5.777 6.990 1.00 0.00 C ATOM 243 O VAL A 21 2.557 -5.755 8.127 1.00 0.00 O ATOM 244 CB VAL A 21 5.503 -5.706 6.665 1.00 0.00 C ATOM 245 CG1 VAL A 21 5.449 -6.848 5.662 1.00 0.00 C ATOM 246 CG2 VAL A 21 6.709 -4.816 6.407 1.00 0.00 C ATOM 0 H VAL A 21 4.122 -3.921 8.477 1.00 0.00 H new ATOM 0 HA VAL A 21 4.059 -4.504 5.601 1.00 0.00 H new ATOM 0 HB VAL A 21 5.603 -6.134 7.662 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.375 -7.420 5.712 1.00 0.00 H new ATOM 0 HG12 VAL A 21 4.607 -7.499 5.897 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.326 -6.444 4.657 1.00 0.00 H new ATOM 0 HG21 VAL A 21 7.619 -5.415 6.447 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.619 -4.358 5.422 1.00 0.00 H new ATOM 0 HG23 VAL A 21 6.755 -4.036 7.167 1.00 0.00 H new ATOM 256 N PHE A 22 2.563 -6.566 6.028 1.00 0.00 N ATOM 257 CA PHE A 22 1.443 -7.471 6.258 1.00 0.00 C ATOM 258 C PHE A 22 1.582 -8.734 5.413 1.00 0.00 C ATOM 259 O PHE A 22 2.494 -8.849 4.595 1.00 0.00 O ATOM 260 CB PHE A 22 0.120 -6.772 5.937 1.00 0.00 C ATOM 261 CG PHE A 22 -0.163 -5.590 6.818 1.00 0.00 C ATOM 262 CD1 PHE A 22 0.400 -4.354 6.543 1.00 0.00 C ATOM 263 CD2 PHE A 22 -0.991 -5.714 7.922 1.00 0.00 C ATOM 264 CE1 PHE A 22 0.142 -3.264 7.353 1.00 0.00 C ATOM 265 CE2 PHE A 22 -1.253 -4.628 8.736 1.00 0.00 C ATOM 266 CZ PHE A 22 -0.687 -3.401 8.450 1.00 0.00 C ATOM 0 H PHE A 22 2.943 -6.597 5.082 1.00 0.00 H new ATOM 0 HA PHE A 22 1.449 -7.756 7.310 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.134 -6.445 4.897 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.694 -7.490 6.034 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.048 -4.241 5.686 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.437 -6.671 8.149 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.588 -2.306 7.129 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.899 -4.739 9.594 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.892 -2.550 9.083 1.00 0.00 H new ATOM 276 N SER A 23 0.671 -9.680 5.619 1.00 0.00 N ATOM 277 CA SER A 23 0.693 -10.937 4.880 1.00 0.00 C ATOM 278 C SER A 23 -0.239 -10.875 3.674 1.00 0.00 C ATOM 279 O SER A 23 0.132 -11.267 2.568 1.00 0.00 O ATOM 280 CB SER A 23 0.289 -12.097 5.792 1.00 0.00 C ATOM 281 OG SER A 23 -1.036 -11.935 6.266 1.00 0.00 O ATOM 0 H SER A 23 -0.092 -9.600 6.292 1.00 0.00 H new ATOM 0 HA SER A 23 1.710 -11.102 4.523 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.371 -13.038 5.247 1.00 0.00 H new ATOM 0 HB3 SER A 23 0.976 -12.156 6.636 1.00 0.00 H new ATOM 0 HG SER A 23 -1.271 -12.690 6.845 1.00 0.00 H new ATOM 287 N ARG A 24 -1.452 -10.381 3.897 1.00 0.00 N ATOM 288 CA ARG A 24 -2.439 -10.268 2.830 1.00 0.00 C ATOM 289 C ARG A 24 -2.854 -8.814 2.624 1.00 0.00 C ATOM 290 O ARG A 24 -3.152 -8.100 3.582 1.00 0.00 O ATOM 291 CB ARG A 24 -3.669 -11.120 3.152 1.00 0.00 C ATOM 292 CG ARG A 24 -3.347 -12.584 3.399 1.00 0.00 C ATOM 293 CD ARG A 24 -4.476 -13.285 4.140 1.00 0.00 C ATOM 294 NE ARG A 24 -4.027 -14.517 4.783 1.00 0.00 N ATOM 295 CZ ARG A 24 -3.694 -15.616 4.115 1.00 0.00 C ATOM 296 NH1 ARG A 24 -3.758 -15.635 2.790 1.00 0.00 N ATOM 297 NH2 ARG A 24 -3.294 -16.697 4.771 1.00 0.00 N ATOM 0 H ARG A 24 -1.775 -10.053 4.807 1.00 0.00 H new ATOM 0 HA ARG A 24 -1.984 -10.632 1.909 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -4.163 -10.711 4.034 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -4.378 -11.047 2.327 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -3.169 -13.084 2.447 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -2.426 -12.663 3.977 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -4.888 -12.613 4.893 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -5.281 -13.513 3.442 1.00 0.00 H new ATOM 0 HE ARG A 24 -3.966 -14.535 5.801 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -4.063 -14.805 2.282 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -3.502 -16.480 2.279 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -3.242 -16.685 5.790 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -3.039 -17.540 4.257 1.00 0.00 H new ATOM 311 N LYS A 25 -2.871 -8.381 1.368 1.00 0.00 N ATOM 312 CA LYS A 25 -3.250 -7.014 1.034 1.00 0.00 C ATOM 313 C LYS A 25 -4.358 -6.516 1.957 1.00 0.00 C ATOM 314 O LYS A 25 -4.264 -5.427 2.524 1.00 0.00 O ATOM 315 CB LYS A 25 -3.709 -6.930 -0.423 1.00 0.00 C ATOM 316 CG LYS A 25 -4.181 -5.546 -0.834 1.00 0.00 C ATOM 317 CD LYS A 25 -4.427 -5.463 -2.331 1.00 0.00 C ATOM 318 CE LYS A 25 -4.785 -4.048 -2.760 1.00 0.00 C ATOM 319 NZ LYS A 25 -6.212 -3.729 -2.482 1.00 0.00 N ATOM 0 H LYS A 25 -2.626 -8.958 0.564 1.00 0.00 H new ATOM 0 HA LYS A 25 -2.375 -6.378 1.169 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -2.887 -7.232 -1.072 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -4.518 -7.643 -0.582 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -5.098 -5.300 -0.299 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -3.435 -4.805 -0.545 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -3.536 -5.792 -2.866 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.233 -6.143 -2.606 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -4.145 -3.337 -2.237 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -4.587 -3.931 -3.825 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -6.327 -2.699 -2.395 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -6.804 -4.079 -3.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -6.503 -4.186 -1.594 1.00 0.00 H new ATOM 333 N ASP A 26 -5.406 -7.319 2.102 1.00 0.00 N ATOM 334 CA ASP A 26 -6.531 -6.961 2.958 1.00 0.00 C ATOM 335 C ASP A 26 -6.048 -6.275 4.232 1.00 0.00 C ATOM 336 O ASP A 26 -6.409 -5.131 4.507 1.00 0.00 O ATOM 337 CB ASP A 26 -7.347 -8.205 3.312 1.00 0.00 C ATOM 338 CG ASP A 26 -8.800 -7.883 3.599 1.00 0.00 C ATOM 339 OD1 ASP A 26 -9.100 -7.461 4.736 1.00 0.00 O ATOM 340 OD2 ASP A 26 -9.636 -8.051 2.688 1.00 0.00 O ATOM 0 H ASP A 26 -5.500 -8.222 1.638 1.00 0.00 H new ATOM 0 HA ASP A 26 -7.165 -6.264 2.410 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -7.292 -8.918 2.490 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -6.906 -8.689 4.184 1.00 0.00 H new ATOM 345 N GLN A 27 -5.231 -6.983 5.006 1.00 0.00 N ATOM 346 CA GLN A 27 -4.700 -6.442 6.251 1.00 0.00 C ATOM 347 C GLN A 27 -3.998 -5.109 6.011 1.00 0.00 C ATOM 348 O GLN A 27 -4.045 -4.210 6.852 1.00 0.00 O ATOM 349 CB GLN A 27 -3.729 -7.436 6.891 1.00 0.00 C ATOM 350 CG GLN A 27 -4.330 -8.814 7.117 1.00 0.00 C ATOM 351 CD GLN A 27 -5.730 -8.753 7.694 1.00 0.00 C ATOM 352 OE1 GLN A 27 -6.018 -7.936 8.569 1.00 0.00 O ATOM 353 NE2 GLN A 27 -6.610 -9.619 7.206 1.00 0.00 N ATOM 0 H GLN A 27 -4.923 -7.932 4.793 1.00 0.00 H new ATOM 0 HA GLN A 27 -5.536 -6.274 6.930 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -2.849 -7.532 6.255 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -3.389 -7.036 7.846 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -4.354 -9.355 6.171 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -3.688 -9.380 7.792 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -6.328 -10.279 6.481 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -7.568 -9.625 7.556 1.00 0.00 H new ATOM 362 N LEU A 28 -3.347 -4.989 4.860 1.00 0.00 N ATOM 363 CA LEU A 28 -2.634 -3.766 4.509 1.00 0.00 C ATOM 364 C LEU A 28 -3.610 -2.626 4.233 1.00 0.00 C ATOM 365 O LEU A 28 -3.382 -1.487 4.641 1.00 0.00 O ATOM 366 CB LEU A 28 -1.749 -4.001 3.283 1.00 0.00 C ATOM 367 CG LEU A 28 -0.873 -2.825 2.852 1.00 0.00 C ATOM 368 CD1 LEU A 28 0.478 -2.882 3.548 1.00 0.00 C ATOM 369 CD2 LEU A 28 -0.695 -2.818 1.340 1.00 0.00 C ATOM 0 H LEU A 28 -3.298 -5.723 4.154 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.006 -3.486 5.355 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.102 -4.855 3.485 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.389 -4.277 2.445 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.371 -1.900 3.144 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.088 -2.037 3.229 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.333 -2.838 4.627 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.983 -3.812 3.287 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.069 -1.974 1.051 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.220 -3.747 1.025 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.669 -2.728 0.859 1.00 0.00 H new ATOM 381 N VAL A 29 -4.700 -2.942 3.540 1.00 0.00 N ATOM 382 CA VAL A 29 -5.713 -1.946 3.213 1.00 0.00 C ATOM 383 C VAL A 29 -6.352 -1.377 4.475 1.00 0.00 C ATOM 384 O VAL A 29 -6.561 -0.169 4.587 1.00 0.00 O ATOM 385 CB VAL A 29 -6.815 -2.540 2.316 1.00 0.00 C ATOM 386 CG1 VAL A 29 -7.895 -1.505 2.040 1.00 0.00 C ATOM 387 CG2 VAL A 29 -6.219 -3.060 1.016 1.00 0.00 C ATOM 0 H VAL A 29 -4.904 -3.880 3.194 1.00 0.00 H new ATOM 0 HA VAL A 29 -5.207 -1.146 2.673 1.00 0.00 H new ATOM 0 HB VAL A 29 -7.274 -3.378 2.840 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -8.665 -1.943 1.405 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -8.341 -1.184 2.982 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -7.454 -0.645 1.536 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -7.011 -3.476 0.394 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -5.733 -2.241 0.485 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -5.485 -3.835 1.237 1.00 0.00 H new ATOM 397 N SER A 30 -6.661 -2.256 5.423 1.00 0.00 N ATOM 398 CA SER A 30 -7.280 -1.843 6.677 1.00 0.00 C ATOM 399 C SER A 30 -6.327 -0.973 7.492 1.00 0.00 C ATOM 400 O SER A 30 -6.751 -0.230 8.378 1.00 0.00 O ATOM 401 CB SER A 30 -7.695 -3.068 7.494 1.00 0.00 C ATOM 402 OG SER A 30 -8.933 -3.587 7.041 1.00 0.00 O ATOM 0 H SER A 30 -6.493 -3.259 5.346 1.00 0.00 H new ATOM 0 HA SER A 30 -8.168 -1.256 6.440 1.00 0.00 H new ATOM 0 HB2 SER A 30 -6.926 -3.837 7.419 1.00 0.00 H new ATOM 0 HB3 SER A 30 -7.774 -2.797 8.547 1.00 0.00 H new ATOM 0 HG SER A 30 -9.175 -4.370 7.578 1.00 0.00 H new ATOM 408 N HIS A 31 -5.038 -1.070 7.185 1.00 0.00 N ATOM 409 CA HIS A 31 -4.024 -0.292 7.888 1.00 0.00 C ATOM 410 C HIS A 31 -3.791 1.048 7.196 1.00 0.00 C ATOM 411 O HIS A 31 -3.916 2.105 7.814 1.00 0.00 O ATOM 412 CB HIS A 31 -2.712 -1.074 7.964 1.00 0.00 C ATOM 413 CG HIS A 31 -1.515 -0.213 8.227 1.00 0.00 C ATOM 414 ND1 HIS A 31 -1.144 0.193 9.492 1.00 0.00 N ATOM 415 CD2 HIS A 31 -0.603 0.318 7.380 1.00 0.00 C ATOM 416 CE1 HIS A 31 -0.056 0.938 9.410 1.00 0.00 C ATOM 417 NE2 HIS A 31 0.293 1.029 8.139 1.00 0.00 N ATOM 0 H HIS A 31 -4.671 -1.679 6.454 1.00 0.00 H new ATOM 0 HA HIS A 31 -4.384 -0.102 8.899 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.790 -1.823 8.752 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.564 -1.611 7.027 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -1.633 -0.045 10.355 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.584 0.204 6.306 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.461 1.395 10.241 1.00 0.00 H new ATOM 425 N GLN A 32 -3.451 0.994 5.912 1.00 0.00 N ATOM 426 CA GLN A 32 -3.199 2.204 5.138 1.00 0.00 C ATOM 427 C GLN A 32 -4.295 3.238 5.373 1.00 0.00 C ATOM 428 O GLN A 32 -4.087 4.435 5.174 1.00 0.00 O ATOM 429 CB GLN A 32 -3.107 1.871 3.648 1.00 0.00 C ATOM 430 CG GLN A 32 -1.778 1.251 3.245 1.00 0.00 C ATOM 431 CD GLN A 32 -1.536 1.313 1.749 1.00 0.00 C ATOM 432 OE1 GLN A 32 -1.424 0.149 1.119 1.00 0.00 O flip ATOM 433 NE2 GLN A 32 -1.449 2.394 1.167 1.00 0.00 N flip ATOM 0 H GLN A 32 -3.344 0.126 5.386 1.00 0.00 H new ATOM 0 HA GLN A 32 -2.250 2.626 5.468 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -3.913 1.185 3.387 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -3.264 2.782 3.070 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.969 1.767 3.762 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.753 0.211 3.571 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.541 3.264 1.691 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.285 2.420 0.161 1.00 0.00 H new ATOM 442 N LYS A 33 -5.464 2.769 5.797 1.00 0.00 N ATOM 443 CA LYS A 33 -6.594 3.653 6.060 1.00 0.00 C ATOM 444 C LYS A 33 -6.224 4.717 7.088 1.00 0.00 C ATOM 445 O LYS A 33 -6.487 5.904 6.891 1.00 0.00 O ATOM 446 CB LYS A 33 -7.795 2.844 6.556 1.00 0.00 C ATOM 447 CG LYS A 33 -8.615 2.225 5.438 1.00 0.00 C ATOM 448 CD LYS A 33 -10.014 1.862 5.908 1.00 0.00 C ATOM 449 CE LYS A 33 -10.030 0.522 6.626 1.00 0.00 C ATOM 450 NZ LYS A 33 -11.333 0.272 7.303 1.00 0.00 N ATOM 0 H LYS A 33 -5.654 1.781 5.966 1.00 0.00 H new ATOM 0 HA LYS A 33 -6.859 4.151 5.128 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -7.441 2.053 7.217 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -8.438 3.492 7.151 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -8.680 2.923 4.604 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -8.111 1.332 5.068 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -10.388 2.638 6.576 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -10.688 1.826 5.053 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -9.833 -0.276 5.910 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -9.227 0.495 7.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -11.304 -0.651 7.781 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -11.509 1.020 8.004 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -12.097 0.273 6.597 1.00 0.00 H new ATOM 464 N THR A 34 -5.611 4.285 8.186 1.00 0.00 N ATOM 465 CA THR A 34 -5.205 5.201 9.245 1.00 0.00 C ATOM 466 C THR A 34 -4.610 6.480 8.667 1.00 0.00 C ATOM 467 O THR A 34 -4.724 7.553 9.262 1.00 0.00 O ATOM 468 CB THR A 34 -4.175 4.549 10.187 1.00 0.00 C ATOM 469 OG1 THR A 34 -3.824 5.460 11.234 1.00 0.00 O ATOM 470 CG2 THR A 34 -2.925 4.141 9.422 1.00 0.00 C ATOM 0 H THR A 34 -5.385 3.307 8.365 1.00 0.00 H new ATOM 0 HA THR A 34 -6.102 5.445 9.813 1.00 0.00 H new ATOM 0 HB THR A 34 -4.625 3.655 10.619 1.00 0.00 H new ATOM 0 HG1 THR A 34 -3.170 5.038 11.829 1.00 0.00 H new ATOM 0 HG21 THR A 34 -2.212 3.683 10.108 1.00 0.00 H new ATOM 0 HG22 THR A 34 -3.192 3.425 8.644 1.00 0.00 H new ATOM 0 HG23 THR A 34 -2.474 5.022 8.965 1.00 0.00 H new ATOM 478 N HIS A 35 -3.977 6.361 7.505 1.00 0.00 N ATOM 479 CA HIS A 35 -3.365 7.509 6.846 1.00 0.00 C ATOM 480 C HIS A 35 -4.354 8.183 5.900 1.00 0.00 C ATOM 481 O HIS A 35 -3.992 8.594 4.797 1.00 0.00 O ATOM 482 CB HIS A 35 -2.118 7.077 6.075 1.00 0.00 C ATOM 483 CG HIS A 35 -1.208 6.183 6.861 1.00 0.00 C ATOM 484 ND1 HIS A 35 -0.593 6.576 8.030 1.00 0.00 N ATOM 485 CD2 HIS A 35 -0.812 4.908 6.639 1.00 0.00 C ATOM 486 CE1 HIS A 35 0.144 5.582 8.493 1.00 0.00 C ATOM 487 NE2 HIS A 35 0.028 4.558 7.668 1.00 0.00 N ATOM 0 H HIS A 35 -3.874 5.481 7.000 1.00 0.00 H new ATOM 0 HA HIS A 35 -3.077 8.226 7.614 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.424 6.561 5.165 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.565 7.965 5.767 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -0.691 7.491 8.469 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.102 4.282 5.808 1.00 0.00 H new ATOM 0 HE1 HIS A 35 0.740 5.604 9.393 1.00 0.00 H new ATOM 495 N SER A 36 -5.605 8.292 6.337 1.00 0.00 N ATOM 496 CA SER A 36 -6.647 8.911 5.527 1.00 0.00 C ATOM 497 C SER A 36 -7.849 9.291 6.387 1.00 0.00 C ATOM 498 O SER A 36 -8.531 8.427 6.936 1.00 0.00 O ATOM 499 CB SER A 36 -7.084 7.963 4.409 1.00 0.00 C ATOM 500 OG SER A 36 -6.248 8.095 3.272 1.00 0.00 O ATOM 0 H SER A 36 -5.921 7.959 7.248 1.00 0.00 H new ATOM 0 HA SER A 36 -6.238 9.819 5.084 1.00 0.00 H new ATOM 0 HB2 SER A 36 -7.055 6.934 4.768 1.00 0.00 H new ATOM 0 HB3 SER A 36 -8.117 8.175 4.131 1.00 0.00 H new ATOM 0 HG SER A 36 -5.335 8.305 3.560 1.00 0.00 H new ATOM 506 N GLY A 37 -8.102 10.592 6.498 1.00 0.00 N ATOM 507 CA GLY A 37 -9.221 11.064 7.291 1.00 0.00 C ATOM 508 C GLY A 37 -9.530 12.528 7.045 1.00 0.00 C ATOM 509 O GLY A 37 -9.892 12.913 5.934 1.00 0.00 O ATOM 0 H GLY A 37 -7.552 11.327 6.053 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -10.103 10.466 7.061 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -9.002 10.915 8.348 1.00 0.00 H new ATOM 513 N GLN A 38 -9.387 13.344 8.084 1.00 0.00 N ATOM 514 CA GLN A 38 -9.656 14.773 7.974 1.00 0.00 C ATOM 515 C GLN A 38 -8.516 15.589 8.574 1.00 0.00 C ATOM 516 O GLN A 38 -8.245 15.509 9.772 1.00 0.00 O ATOM 517 CB GLN A 38 -10.971 15.121 8.674 1.00 0.00 C ATOM 518 CG GLN A 38 -11.590 16.423 8.192 1.00 0.00 C ATOM 519 CD GLN A 38 -12.497 16.230 6.993 1.00 0.00 C ATOM 520 OE1 GLN A 38 -13.517 15.545 7.075 1.00 0.00 O ATOM 521 NE2 GLN A 38 -12.129 16.833 5.869 1.00 0.00 N ATOM 0 H GLN A 38 -9.087 13.041 9.010 1.00 0.00 H new ATOM 0 HA GLN A 38 -9.739 15.021 6.916 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -11.682 14.310 8.517 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -10.795 15.187 9.748 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -12.160 16.873 9.005 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -10.796 17.124 7.933 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -11.276 17.391 5.846 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -12.700 16.738 5.029 1.00 0.00 H new ATOM 530 N SER A 39 -7.850 16.374 7.733 1.00 0.00 N ATOM 531 CA SER A 39 -6.735 17.201 8.180 1.00 0.00 C ATOM 532 C SER A 39 -6.875 18.628 7.658 1.00 0.00 C ATOM 533 O SER A 39 -6.821 18.869 6.453 1.00 0.00 O ATOM 534 CB SER A 39 -5.408 16.603 7.711 1.00 0.00 C ATOM 535 OG SER A 39 -4.325 17.468 8.006 1.00 0.00 O ATOM 0 H SER A 39 -8.063 16.455 6.739 1.00 0.00 H new ATOM 0 HA SER A 39 -6.748 17.227 9.270 1.00 0.00 H new ATOM 0 HB2 SER A 39 -5.249 15.639 8.194 1.00 0.00 H new ATOM 0 HB3 SER A 39 -5.448 16.419 6.637 1.00 0.00 H new ATOM 0 HG SER A 39 -3.488 17.062 7.697 1.00 0.00 H new ATOM 541 N GLY A 40 -7.056 19.573 8.576 1.00 0.00 N ATOM 542 CA GLY A 40 -7.201 20.964 8.191 1.00 0.00 C ATOM 543 C GLY A 40 -7.664 21.839 9.339 1.00 0.00 C ATOM 544 O GLY A 40 -6.866 22.313 10.148 1.00 0.00 O ATOM 0 H GLY A 40 -7.105 19.399 9.580 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -6.247 21.335 7.817 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -7.915 21.038 7.371 1.00 0.00 H new ATOM 548 N PRO A 41 -8.984 22.065 9.421 1.00 0.00 N ATOM 549 CA PRO A 41 -9.582 22.890 10.474 1.00 0.00 C ATOM 550 C PRO A 41 -9.513 22.223 11.843 1.00 0.00 C ATOM 551 O PRO A 41 -9.270 22.882 12.854 1.00 0.00 O ATOM 552 CB PRO A 41 -11.038 23.039 10.024 1.00 0.00 C ATOM 553 CG PRO A 41 -11.296 21.843 9.175 1.00 0.00 C ATOM 554 CD PRO A 41 -9.994 21.532 8.491 1.00 0.00 C ATOM 0 HA PRO A 41 -9.059 23.839 10.594 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -11.715 23.072 10.878 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -11.187 23.962 9.464 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -11.630 21.000 9.780 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -12.081 22.044 8.446 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -9.869 20.461 8.333 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -9.930 22.008 7.513 1.00 0.00 H new ATOM 562 N SER A 42 -9.727 20.911 11.868 1.00 0.00 N ATOM 563 CA SER A 42 -9.692 20.155 13.115 1.00 0.00 C ATOM 564 C SER A 42 -8.303 20.205 13.742 1.00 0.00 C ATOM 565 O SER A 42 -8.156 20.484 14.932 1.00 0.00 O ATOM 566 CB SER A 42 -10.099 18.701 12.865 1.00 0.00 C ATOM 567 OG SER A 42 -9.115 18.019 12.107 1.00 0.00 O ATOM 0 H SER A 42 -9.926 20.350 11.040 1.00 0.00 H new ATOM 0 HA SER A 42 -10.400 20.610 13.807 1.00 0.00 H new ATOM 0 HB2 SER A 42 -10.246 18.192 13.818 1.00 0.00 H new ATOM 0 HB3 SER A 42 -11.053 18.673 12.338 1.00 0.00 H new ATOM 0 HG SER A 42 -9.398 17.092 11.962 1.00 0.00 H new ATOM 573 N SER A 43 -7.284 19.933 12.932 1.00 0.00 N ATOM 574 CA SER A 43 -5.906 19.944 13.408 1.00 0.00 C ATOM 575 C SER A 43 -5.237 21.282 13.107 1.00 0.00 C ATOM 576 O SER A 43 -4.864 22.020 14.017 1.00 0.00 O ATOM 577 CB SER A 43 -5.112 18.807 12.760 1.00 0.00 C ATOM 578 OG SER A 43 -3.820 18.698 13.330 1.00 0.00 O ATOM 0 H SER A 43 -7.387 19.703 11.944 1.00 0.00 H new ATOM 0 HA SER A 43 -5.920 19.800 14.488 1.00 0.00 H new ATOM 0 HB2 SER A 43 -5.649 17.867 12.886 1.00 0.00 H new ATOM 0 HB3 SER A 43 -5.026 18.984 11.688 1.00 0.00 H new ATOM 0 HG SER A 43 -3.334 17.964 12.900 1.00 0.00 H new ATOM 584 N GLY A 44 -5.090 21.587 11.821 1.00 0.00 N ATOM 585 CA GLY A 44 -4.467 22.835 11.422 1.00 0.00 C ATOM 586 C GLY A 44 -3.503 22.658 10.265 1.00 0.00 C ATOM 587 O GLY A 44 -3.565 23.431 9.310 1.00 0.00 O ATOM 0 H GLY A 44 -5.391 20.992 11.049 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -5.240 23.550 11.141 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -3.934 23.260 12.273 1.00 0.00 H new TER 591 GLY A 44 HETATM 592 ZN ZN A 201 1.201 2.822 7.551 1.00 0.00 ZN