USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 312 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 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 138:sc= 0.00819 (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 -1:sc= 0.702 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=-0.049) USER MOD Single : A 20 LYS NZ :NH3+ 152:sc= -0.694 (180deg=-2.05!) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.49 K(o=-0.49,f=-1.3) USER MOD Single : A 25 ASN :FLIP amide:sc= 1.55 F(o=0,f=1.6) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.0374 X(o=-0.037,f=0) USER MOD Single : A 36 THR OG1 : rot -83:sc= 0.316 USER MOD Single : A 39 LYS NZ :NH3+ 158:sc= -0.108 (180deg=-0.416) USER MOD Single : A 41 SER OG : rot 180:sc=-0.00416 USER MOD Single : A 44 SER OG : rot 62:sc= 0.779 USER MOD Single : A 45 SER OG : rot 40:sc= 0.358 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.878 -27.673 -6.701 1.00 0.00 N ATOM 2 CA GLY A 1 9.137 -26.305 -6.291 1.00 0.00 C ATOM 3 C GLY A 1 8.022 -25.734 -5.438 1.00 0.00 C ATOM 4 O GLY A 1 6.846 -26.002 -5.681 1.00 0.00 O ATOM 0 H1 GLY A 1 9.149 -27.794 -7.698 1.00 0.00 H new ATOM 0 H2 GLY A 1 9.434 -28.324 -6.110 1.00 0.00 H new ATOM 0 H3 GLY A 1 7.866 -27.883 -6.590 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.073 -26.267 -5.733 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.268 -25.682 -7.176 1.00 0.00 H new ATOM 8 N SER A 2 8.392 -24.945 -4.434 1.00 0.00 N ATOM 9 CA SER A 2 7.415 -24.339 -3.538 1.00 0.00 C ATOM 10 C SER A 2 7.999 -23.111 -2.847 1.00 0.00 C ATOM 11 O SER A 2 9.051 -23.184 -2.213 1.00 0.00 O ATOM 12 CB SER A 2 6.952 -25.355 -2.492 1.00 0.00 C ATOM 13 OG SER A 2 5.698 -24.987 -1.943 1.00 0.00 O ATOM 0 H SER A 2 9.362 -24.711 -4.221 1.00 0.00 H new ATOM 0 HA SER A 2 6.558 -24.025 -4.134 1.00 0.00 H new ATOM 0 HB2 SER A 2 6.877 -26.342 -2.948 1.00 0.00 H new ATOM 0 HB3 SER A 2 7.694 -25.426 -1.697 1.00 0.00 H new ATOM 0 HG SER A 2 5.424 -25.653 -1.279 1.00 0.00 H new ATOM 19 N SER A 3 7.308 -21.983 -2.976 1.00 0.00 N ATOM 20 CA SER A 3 7.759 -20.736 -2.368 1.00 0.00 C ATOM 21 C SER A 3 6.725 -20.210 -1.377 1.00 0.00 C ATOM 22 O SER A 3 5.870 -19.398 -1.728 1.00 0.00 O ATOM 23 CB SER A 3 8.029 -19.686 -3.447 1.00 0.00 C ATOM 24 OG SER A 3 8.904 -20.189 -4.442 1.00 0.00 O ATOM 0 H SER A 3 6.434 -21.907 -3.496 1.00 0.00 H new ATOM 0 HA SER A 3 8.684 -20.937 -1.828 1.00 0.00 H new ATOM 0 HB2 SER A 3 7.088 -19.382 -3.906 1.00 0.00 H new ATOM 0 HB3 SER A 3 8.464 -18.796 -2.992 1.00 0.00 H new ATOM 0 HG SER A 3 9.059 -19.499 -5.121 1.00 0.00 H new ATOM 30 N GLY A 4 6.812 -20.679 -0.136 1.00 0.00 N ATOM 31 CA GLY A 4 5.879 -20.245 0.887 1.00 0.00 C ATOM 32 C GLY A 4 5.646 -18.748 0.863 1.00 0.00 C ATOM 33 O GLY A 4 6.506 -17.986 0.421 1.00 0.00 O ATOM 0 H GLY A 4 7.511 -21.351 0.179 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.928 -20.760 0.749 1.00 0.00 H new ATOM 0 HA3 GLY A 4 6.259 -20.535 1.867 1.00 0.00 H new ATOM 37 N SER A 5 4.478 -18.324 1.337 1.00 0.00 N ATOM 38 CA SER A 5 4.132 -16.908 1.362 1.00 0.00 C ATOM 39 C SER A 5 3.617 -16.499 2.739 1.00 0.00 C ATOM 40 O SER A 5 2.647 -15.750 2.853 1.00 0.00 O ATOM 41 CB SER A 5 3.077 -16.600 0.298 1.00 0.00 C ATOM 42 OG SER A 5 3.682 -16.304 -0.949 1.00 0.00 O ATOM 0 H SER A 5 3.756 -18.941 1.709 1.00 0.00 H new ATOM 0 HA SER A 5 5.034 -16.335 1.145 1.00 0.00 H new ATOM 0 HB2 SER A 5 2.407 -17.453 0.188 1.00 0.00 H new ATOM 0 HB3 SER A 5 2.467 -15.756 0.620 1.00 0.00 H new ATOM 0 HG SER A 5 2.987 -16.112 -1.613 1.00 0.00 H new ATOM 48 N SER A 6 4.273 -16.998 3.781 1.00 0.00 N ATOM 49 CA SER A 6 3.880 -16.689 5.151 1.00 0.00 C ATOM 50 C SER A 6 2.368 -16.799 5.320 1.00 0.00 C ATOM 51 O SER A 6 1.742 -15.963 5.971 1.00 0.00 O ATOM 52 CB SER A 6 4.346 -15.283 5.533 1.00 0.00 C ATOM 53 OG SER A 6 3.623 -14.294 4.820 1.00 0.00 O ATOM 0 H SER A 6 5.079 -17.618 3.703 1.00 0.00 H new ATOM 0 HA SER A 6 4.356 -17.414 5.812 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.215 -15.132 6.604 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.411 -15.180 5.324 1.00 0.00 H new ATOM 0 HG SER A 6 2.987 -14.727 4.213 1.00 0.00 H new ATOM 59 N GLY A 7 1.786 -17.838 4.729 1.00 0.00 N ATOM 60 CA GLY A 7 0.352 -18.040 4.825 1.00 0.00 C ATOM 61 C GLY A 7 -0.304 -18.189 3.467 1.00 0.00 C ATOM 62 O GLY A 7 0.377 -18.302 2.448 1.00 0.00 O ATOM 0 H GLY A 7 2.282 -18.544 4.185 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.153 -18.930 5.421 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.096 -17.197 5.351 1.00 0.00 H new ATOM 66 N THR A 8 -1.634 -18.191 3.451 1.00 0.00 N ATOM 67 CA THR A 8 -2.383 -18.331 2.209 1.00 0.00 C ATOM 68 C THR A 8 -3.605 -17.420 2.199 1.00 0.00 C ATOM 69 O THR A 8 -4.370 -17.381 3.162 1.00 0.00 O ATOM 70 CB THR A 8 -2.839 -19.785 1.988 1.00 0.00 C ATOM 71 OG1 THR A 8 -3.553 -19.893 0.752 1.00 0.00 O ATOM 72 CG2 THR A 8 -3.725 -20.254 3.133 1.00 0.00 C ATOM 0 H THR A 8 -2.214 -18.097 4.285 1.00 0.00 H new ATOM 0 HA THR A 8 -1.711 -18.043 1.401 1.00 0.00 H new ATOM 0 HB THR A 8 -1.953 -20.418 1.951 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.838 -20.821 0.619 1.00 0.00 H new ATOM 0 HG21 THR A 8 -4.035 -21.284 2.955 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.169 -20.199 4.069 1.00 0.00 H new ATOM 0 HG23 THR A 8 -4.606 -19.616 3.196 1.00 0.00 H new ATOM 80 N GLY A 9 -3.784 -16.688 1.103 1.00 0.00 N ATOM 81 CA GLY A 9 -4.916 -15.787 0.989 1.00 0.00 C ATOM 82 C GLY A 9 -4.639 -14.427 1.598 1.00 0.00 C ATOM 83 O GLY A 9 -4.301 -14.325 2.777 1.00 0.00 O ATOM 0 H GLY A 9 -3.165 -16.703 0.292 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.174 -15.665 -0.063 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.781 -16.232 1.480 1.00 0.00 H new ATOM 87 N GLU A 10 -4.780 -13.380 0.791 1.00 0.00 N ATOM 88 CA GLU A 10 -4.540 -12.019 1.258 1.00 0.00 C ATOM 89 C GLU A 10 -5.613 -11.068 0.738 1.00 0.00 C ATOM 90 O GLU A 10 -6.439 -11.441 -0.096 1.00 0.00 O ATOM 91 CB GLU A 10 -3.157 -11.540 0.811 1.00 0.00 C ATOM 92 CG GLU A 10 -2.010 -12.248 1.512 1.00 0.00 C ATOM 93 CD GLU A 10 -1.766 -11.718 2.912 1.00 0.00 C ATOM 94 OE1 GLU A 10 -2.536 -12.080 3.826 1.00 0.00 O ATOM 95 OE2 GLU A 10 -0.805 -10.941 3.092 1.00 0.00 O ATOM 0 H GLU A 10 -5.059 -13.448 -0.188 1.00 0.00 H new ATOM 0 HA GLU A 10 -4.581 -12.023 2.347 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -3.061 -11.688 -0.265 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -3.077 -10.468 0.993 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -2.224 -13.315 1.564 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -1.102 -12.134 0.921 1.00 0.00 H new ATOM 102 N LYS A 11 -5.596 -9.837 1.237 1.00 0.00 N ATOM 103 CA LYS A 11 -6.567 -8.830 0.824 1.00 0.00 C ATOM 104 C LYS A 11 -6.150 -8.180 -0.491 1.00 0.00 C ATOM 105 O LYS A 11 -4.985 -8.218 -0.888 1.00 0.00 O ATOM 106 CB LYS A 11 -6.716 -7.760 1.909 1.00 0.00 C ATOM 107 CG LYS A 11 -7.712 -8.129 2.994 1.00 0.00 C ATOM 108 CD LYS A 11 -7.927 -6.982 3.967 1.00 0.00 C ATOM 109 CE LYS A 11 -8.999 -7.316 4.993 1.00 0.00 C ATOM 110 NZ LYS A 11 -8.487 -8.223 6.057 1.00 0.00 N ATOM 0 H LYS A 11 -4.920 -9.512 1.928 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.527 -9.325 0.676 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.743 -7.580 2.366 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.027 -6.824 1.445 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -8.663 -8.404 2.538 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -7.354 -9.004 3.536 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.991 -6.756 4.478 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -8.215 -6.086 3.417 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -9.366 -6.396 5.447 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -9.846 -7.785 4.493 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -9.248 -8.426 6.736 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.160 -9.112 5.628 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.695 -7.765 6.552 1.00 0.00 H new ATOM 124 N PRO A 12 -7.122 -7.568 -1.184 1.00 0.00 N ATOM 125 CA PRO A 12 -6.879 -6.896 -2.464 1.00 0.00 C ATOM 126 C PRO A 12 -6.056 -5.622 -2.303 1.00 0.00 C ATOM 127 O PRO A 12 -5.791 -4.916 -3.277 1.00 0.00 O ATOM 128 CB PRO A 12 -8.287 -6.563 -2.963 1.00 0.00 C ATOM 129 CG PRO A 12 -9.117 -6.483 -1.728 1.00 0.00 C ATOM 130 CD PRO A 12 -8.533 -7.483 -0.770 1.00 0.00 C ATOM 0 HA PRO A 12 -6.306 -7.520 -3.149 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.300 -5.621 -3.511 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.659 -7.331 -3.641 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.093 -5.478 -1.306 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.160 -6.713 -1.944 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.629 -7.152 0.264 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.032 -8.449 -0.844 1.00 0.00 H new ATOM 138 N TYR A 13 -5.655 -5.334 -1.070 1.00 0.00 N ATOM 139 CA TYR A 13 -4.864 -4.144 -0.782 1.00 0.00 C ATOM 140 C TYR A 13 -3.616 -4.500 0.020 1.00 0.00 C ATOM 141 O TYR A 13 -3.615 -4.437 1.250 1.00 0.00 O ATOM 142 CB TYR A 13 -5.703 -3.121 -0.014 1.00 0.00 C ATOM 143 CG TYR A 13 -7.022 -2.798 -0.680 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.077 -2.456 -2.026 1.00 0.00 C ATOM 145 CD2 TYR A 13 -8.211 -2.832 0.036 1.00 0.00 C ATOM 146 CE1 TYR A 13 -8.279 -2.158 -2.638 1.00 0.00 C ATOM 147 CE2 TYR A 13 -9.418 -2.538 -0.568 1.00 0.00 C ATOM 148 CZ TYR A 13 -9.447 -2.201 -1.905 1.00 0.00 C ATOM 149 OH TYR A 13 -10.647 -1.906 -2.511 1.00 0.00 O ATOM 0 H TYR A 13 -5.865 -5.909 -0.254 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.552 -3.708 -1.731 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.895 -3.501 0.989 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.127 -2.202 0.098 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.165 -2.423 -2.603 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -8.192 -3.093 1.084 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.304 -1.893 -3.685 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.334 -2.572 0.004 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.372 -1.984 -1.856 1.00 0.00 H new ATOM 159 N LYS A 14 -2.554 -4.873 -0.685 1.00 0.00 N ATOM 160 CA LYS A 14 -1.297 -5.238 -0.042 1.00 0.00 C ATOM 161 C LYS A 14 -0.149 -4.381 -0.564 1.00 0.00 C ATOM 162 O LYS A 14 -0.069 -4.094 -1.759 1.00 0.00 O ATOM 163 CB LYS A 14 -0.991 -6.719 -0.278 1.00 0.00 C ATOM 164 CG LYS A 14 0.343 -7.163 0.297 1.00 0.00 C ATOM 165 CD LYS A 14 0.457 -8.678 0.336 1.00 0.00 C ATOM 166 CE LYS A 14 1.877 -9.122 0.653 1.00 0.00 C ATOM 167 NZ LYS A 14 2.717 -9.209 -0.574 1.00 0.00 N ATOM 0 H LYS A 14 -2.538 -4.931 -1.703 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.401 -5.061 1.028 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.786 -7.320 0.163 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.999 -6.917 -1.350 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.154 -6.752 -0.304 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.457 -6.763 1.304 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.226 -9.076 1.086 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.151 -9.092 -0.625 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.329 -8.420 1.354 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.852 -10.094 1.146 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.677 -9.515 -0.316 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.300 -9.897 -1.232 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.762 -8.276 -1.031 1.00 0.00 H new ATOM 181 N CYS A 15 0.738 -3.975 0.338 1.00 0.00 N ATOM 182 CA CYS A 15 1.883 -3.151 -0.032 1.00 0.00 C ATOM 183 C CYS A 15 3.046 -4.017 -0.506 1.00 0.00 C ATOM 184 O CYS A 15 3.644 -4.754 0.277 1.00 0.00 O ATOM 185 CB CYS A 15 2.323 -2.292 1.155 1.00 0.00 C ATOM 186 SG CYS A 15 3.651 -1.108 0.763 1.00 0.00 S ATOM 0 H CYS A 15 0.686 -4.203 1.331 1.00 0.00 H new ATOM 0 HA CYS A 15 1.581 -2.499 -0.852 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.460 -1.743 1.532 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.660 -2.947 1.959 1.00 0.00 H new ATOM 191 N ASN A 16 3.361 -3.923 -1.794 1.00 0.00 N ATOM 192 CA ASN A 16 4.452 -4.698 -2.373 1.00 0.00 C ATOM 193 C ASN A 16 5.793 -4.275 -1.782 1.00 0.00 C ATOM 194 O ASN A 16 6.673 -5.105 -1.559 1.00 0.00 O ATOM 195 CB ASN A 16 4.476 -4.527 -3.893 1.00 0.00 C ATOM 196 CG ASN A 16 3.191 -4.996 -4.548 1.00 0.00 C ATOM 197 OD1 ASN A 16 2.229 -4.237 -4.668 1.00 0.00 O ATOM 198 ND2 ASN A 16 3.169 -6.253 -4.975 1.00 0.00 N ATOM 0 H ASN A 16 2.876 -3.318 -2.456 1.00 0.00 H new ATOM 0 HA ASN A 16 4.285 -5.748 -2.134 1.00 0.00 H new ATOM 0 HB2 ASN A 16 4.642 -3.477 -4.135 1.00 0.00 H new ATOM 0 HB3 ASN A 16 5.316 -5.086 -4.306 1.00 0.00 H new ATOM 0 HD21 ASN A 16 2.332 -6.625 -5.423 1.00 0.00 H new ATOM 0 HD22 ASN A 16 3.990 -6.847 -4.855 1.00 0.00 H new ATOM 205 N GLU A 17 5.940 -2.978 -1.530 1.00 0.00 N ATOM 206 CA GLU A 17 7.174 -2.445 -0.965 1.00 0.00 C ATOM 207 C GLU A 17 7.692 -3.344 0.155 1.00 0.00 C ATOM 208 O GLU A 17 8.807 -3.862 0.084 1.00 0.00 O ATOM 209 CB GLU A 17 6.948 -1.029 -0.432 1.00 0.00 C ATOM 210 CG GLU A 17 6.450 -0.055 -1.487 1.00 0.00 C ATOM 211 CD GLU A 17 7.334 -0.025 -2.718 1.00 0.00 C ATOM 212 OE1 GLU A 17 8.527 -0.376 -2.600 1.00 0.00 O ATOM 213 OE2 GLU A 17 6.834 0.348 -3.800 1.00 0.00 O ATOM 0 H GLU A 17 5.220 -2.277 -1.708 1.00 0.00 H new ATOM 0 HA GLU A 17 7.921 -2.412 -1.758 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.227 -1.068 0.384 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.882 -0.653 -0.014 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.436 -0.329 -1.779 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.399 0.945 -1.057 1.00 0.00 H new ATOM 220 N CYS A 18 6.875 -3.524 1.187 1.00 0.00 N ATOM 221 CA CYS A 18 7.249 -4.358 2.323 1.00 0.00 C ATOM 222 C CYS A 18 6.436 -5.649 2.340 1.00 0.00 C ATOM 223 O CYS A 18 6.987 -6.741 2.473 1.00 0.00 O ATOM 224 CB CYS A 18 7.044 -3.595 3.633 1.00 0.00 C ATOM 225 SG CYS A 18 5.370 -2.906 3.837 1.00 0.00 S ATOM 0 H CYS A 18 5.949 -3.103 1.260 1.00 0.00 H new ATOM 0 HA CYS A 18 8.304 -4.615 2.222 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.254 -4.264 4.468 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.769 -2.783 3.685 1.00 0.00 H new ATOM 230 N GLY A 19 5.120 -5.515 2.205 1.00 0.00 N ATOM 231 CA GLY A 19 4.252 -6.678 2.207 1.00 0.00 C ATOM 232 C GLY A 19 3.250 -6.651 3.345 1.00 0.00 C ATOM 233 O GLY A 19 3.253 -7.531 4.206 1.00 0.00 O ATOM 0 H GLY A 19 4.640 -4.622 2.094 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.718 -6.731 1.258 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.859 -7.580 2.282 1.00 0.00 H new ATOM 237 N LYS A 20 2.391 -5.638 3.351 1.00 0.00 N ATOM 238 CA LYS A 20 1.379 -5.498 4.391 1.00 0.00 C ATOM 239 C LYS A 20 0.001 -5.262 3.782 1.00 0.00 C ATOM 240 O LYS A 20 -0.167 -4.403 2.916 1.00 0.00 O ATOM 241 CB LYS A 20 1.738 -4.344 5.330 1.00 0.00 C ATOM 242 CG LYS A 20 1.049 -4.421 6.681 1.00 0.00 C ATOM 243 CD LYS A 20 1.753 -3.560 7.716 1.00 0.00 C ATOM 244 CE LYS A 20 2.894 -4.312 8.383 1.00 0.00 C ATOM 245 NZ LYS A 20 4.126 -4.306 7.546 1.00 0.00 N ATOM 0 H LYS A 20 2.375 -4.901 2.646 1.00 0.00 H new ATOM 0 HA LYS A 20 1.350 -6.426 4.961 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.817 -4.333 5.482 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.474 -3.401 4.851 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.013 -4.097 6.581 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.028 -5.456 7.021 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.139 -2.659 7.239 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.036 -3.239 8.472 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.110 -3.860 9.351 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.589 -5.341 8.573 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.963 -4.378 8.159 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.105 -5.114 6.892 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.171 -3.421 7.001 1.00 0.00 H new ATOM 259 N VAL A 21 -0.983 -6.028 4.240 1.00 0.00 N ATOM 260 CA VAL A 21 -2.347 -5.900 3.742 1.00 0.00 C ATOM 261 C VAL A 21 -3.193 -5.036 4.671 1.00 0.00 C ATOM 262 O VAL A 21 -2.950 -4.980 5.876 1.00 0.00 O ATOM 263 CB VAL A 21 -3.020 -7.277 3.586 1.00 0.00 C ATOM 264 CG1 VAL A 21 -2.354 -8.073 2.473 1.00 0.00 C ATOM 265 CG2 VAL A 21 -2.977 -8.042 4.900 1.00 0.00 C ATOM 0 H VAL A 21 -0.861 -6.744 4.956 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.283 -5.422 2.764 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.065 -7.124 3.315 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.842 -9.043 2.377 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.442 -7.528 1.533 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.300 -8.219 2.711 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.457 -9.012 4.772 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.940 -8.187 5.203 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.503 -7.476 5.668 1.00 0.00 H new ATOM 275 N PHE A 22 -4.188 -4.364 4.102 1.00 0.00 N ATOM 276 CA PHE A 22 -5.071 -3.501 4.879 1.00 0.00 C ATOM 277 C PHE A 22 -6.532 -3.750 4.516 1.00 0.00 C ATOM 278 O PHE A 22 -6.837 -4.271 3.443 1.00 0.00 O ATOM 279 CB PHE A 22 -4.718 -2.031 4.644 1.00 0.00 C ATOM 280 CG PHE A 22 -3.338 -1.664 5.109 1.00 0.00 C ATOM 281 CD1 PHE A 22 -2.227 -1.984 4.346 1.00 0.00 C ATOM 282 CD2 PHE A 22 -3.152 -0.998 6.310 1.00 0.00 C ATOM 283 CE1 PHE A 22 -0.956 -1.647 4.772 1.00 0.00 C ATOM 284 CE2 PHE A 22 -1.883 -0.659 6.742 1.00 0.00 C ATOM 285 CZ PHE A 22 -0.784 -0.983 5.971 1.00 0.00 C ATOM 0 H PHE A 22 -4.403 -4.400 3.106 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.932 -3.736 5.934 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.805 -1.810 3.580 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.445 -1.404 5.160 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.355 -2.503 3.407 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.008 -0.741 6.916 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.098 -1.903 4.168 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.751 -0.142 7.681 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.208 -0.718 6.305 1.00 0.00 H new ATOM 295 N THR A 23 -7.432 -3.373 5.418 1.00 0.00 N ATOM 296 CA THR A 23 -8.861 -3.556 5.196 1.00 0.00 C ATOM 297 C THR A 23 -9.402 -2.520 4.218 1.00 0.00 C ATOM 298 O THR A 23 -10.165 -2.849 3.310 1.00 0.00 O ATOM 299 CB THR A 23 -9.651 -3.463 6.514 1.00 0.00 C ATOM 300 OG1 THR A 23 -11.055 -3.578 6.253 1.00 0.00 O ATOM 301 CG2 THR A 23 -9.368 -2.148 7.223 1.00 0.00 C ATOM 0 H THR A 23 -7.196 -2.939 6.310 1.00 0.00 H new ATOM 0 HA THR A 23 -8.990 -4.553 4.774 1.00 0.00 H new ATOM 0 HB THR A 23 -9.334 -4.281 7.160 1.00 0.00 H new ATOM 0 HG1 THR A 23 -11.550 -3.519 7.097 1.00 0.00 H new ATOM 0 HG21 THR A 23 -9.937 -2.105 8.151 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.304 -2.077 7.446 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.660 -1.318 6.580 1.00 0.00 H new ATOM 309 N GLN A 24 -9.002 -1.267 4.409 1.00 0.00 N ATOM 310 CA GLN A 24 -9.448 -0.182 3.542 1.00 0.00 C ATOM 311 C GLN A 24 -8.354 0.209 2.554 1.00 0.00 C ATOM 312 O GLN A 24 -7.173 -0.041 2.789 1.00 0.00 O ATOM 313 CB GLN A 24 -9.854 1.032 4.379 1.00 0.00 C ATOM 314 CG GLN A 24 -11.174 0.852 5.111 1.00 0.00 C ATOM 315 CD GLN A 24 -12.349 0.694 4.167 1.00 0.00 C ATOM 316 OE1 GLN A 24 -12.570 -0.379 3.606 1.00 0.00 O ATOM 317 NE2 GLN A 24 -13.111 1.767 3.985 1.00 0.00 N ATOM 0 H GLN A 24 -8.370 -0.978 5.156 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.313 -0.532 2.978 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.070 1.240 5.107 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -9.925 1.904 3.729 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -11.111 -0.025 5.756 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -11.346 1.712 5.758 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -12.891 2.637 4.470 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -13.916 1.721 3.360 1.00 0.00 H new ATOM 326 N ASN A 25 -8.757 0.824 1.446 1.00 0.00 N ATOM 327 CA ASN A 25 -7.811 1.249 0.421 1.00 0.00 C ATOM 328 C ASN A 25 -7.079 2.518 0.849 1.00 0.00 C ATOM 329 O ASN A 25 -5.854 2.599 0.761 1.00 0.00 O ATOM 330 CB ASN A 25 -8.537 1.488 -0.904 1.00 0.00 C ATOM 331 CG ASN A 25 -7.577 1.705 -2.058 1.00 0.00 C ATOM 332 OD1 ASN A 25 -7.304 2.966 -2.372 1.00 0.00 O flip ATOM 333 ND2 ASN A 25 -7.087 0.749 -2.660 1.00 0.00 N flip ATOM 0 H ASN A 25 -9.732 1.039 1.236 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.077 0.455 0.287 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -9.178 0.634 -1.123 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -9.187 2.357 -0.807 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -7.325 -0.204 -2.384 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -6.443 0.910 -3.434 1.00 0.00 H new ATOM 340 N SER A 26 -7.839 3.505 1.313 1.00 0.00 N ATOM 341 CA SER A 26 -7.263 4.771 1.752 1.00 0.00 C ATOM 342 C SER A 26 -6.101 4.535 2.712 1.00 0.00 C ATOM 343 O SER A 26 -5.029 5.123 2.563 1.00 0.00 O ATOM 344 CB SER A 26 -8.330 5.633 2.428 1.00 0.00 C ATOM 345 OG SER A 26 -9.010 4.907 3.437 1.00 0.00 O ATOM 0 H SER A 26 -8.854 3.453 1.395 1.00 0.00 H new ATOM 0 HA SER A 26 -6.886 5.294 0.874 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.865 6.518 2.863 1.00 0.00 H new ATOM 0 HB3 SER A 26 -9.045 5.983 1.683 1.00 0.00 H new ATOM 0 HG SER A 26 -9.685 5.481 3.854 1.00 0.00 H new ATOM 351 N HIS A 27 -6.321 3.671 3.698 1.00 0.00 N ATOM 352 CA HIS A 27 -5.292 3.356 4.683 1.00 0.00 C ATOM 353 C HIS A 27 -3.990 2.952 3.998 1.00 0.00 C ATOM 354 O HIS A 27 -2.943 3.561 4.223 1.00 0.00 O ATOM 355 CB HIS A 27 -5.767 2.233 5.605 1.00 0.00 C ATOM 356 CG HIS A 27 -6.559 2.718 6.780 1.00 0.00 C ATOM 357 ND1 HIS A 27 -6.721 1.981 7.934 1.00 0.00 N ATOM 358 CD2 HIS A 27 -7.234 3.874 6.976 1.00 0.00 C ATOM 359 CE1 HIS A 27 -7.464 2.662 8.789 1.00 0.00 C ATOM 360 NE2 HIS A 27 -7.788 3.815 8.232 1.00 0.00 N ATOM 0 H HIS A 27 -7.202 3.177 3.836 1.00 0.00 H new ATOM 0 HA HIS A 27 -5.106 4.250 5.278 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.376 1.535 5.030 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -4.900 1.679 5.965 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.321 4.691 6.275 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -7.756 2.332 9.775 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -8.357 4.543 8.664 1.00 0.00 H new ATOM 368 N LEU A 28 -4.062 1.922 3.163 1.00 0.00 N ATOM 369 CA LEU A 28 -2.888 1.436 2.445 1.00 0.00 C ATOM 370 C LEU A 28 -2.175 2.578 1.729 1.00 0.00 C ATOM 371 O LEU A 28 -0.971 2.774 1.896 1.00 0.00 O ATOM 372 CB LEU A 28 -3.292 0.360 1.436 1.00 0.00 C ATOM 373 CG LEU A 28 -2.199 -0.099 0.470 1.00 0.00 C ATOM 374 CD1 LEU A 28 -1.200 -0.997 1.183 1.00 0.00 C ATOM 375 CD2 LEU A 28 -2.810 -0.820 -0.723 1.00 0.00 C ATOM 0 H LEU A 28 -4.920 1.407 2.966 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.201 1.004 3.173 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.651 -0.510 1.987 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.132 0.736 0.851 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.670 0.781 0.105 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.430 -1.314 0.480 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.739 -0.448 2.004 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.715 -1.873 1.577 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.018 -1.140 -1.400 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.365 -1.692 -0.376 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.486 -0.146 -1.249 1.00 0.00 H new ATOM 387 N VAL A 29 -2.927 3.332 0.933 1.00 0.00 N ATOM 388 CA VAL A 29 -2.368 4.458 0.194 1.00 0.00 C ATOM 389 C VAL A 29 -1.413 5.266 1.065 1.00 0.00 C ATOM 390 O VAL A 29 -0.262 5.496 0.693 1.00 0.00 O ATOM 391 CB VAL A 29 -3.476 5.388 -0.334 1.00 0.00 C ATOM 392 CG1 VAL A 29 -2.872 6.590 -1.044 1.00 0.00 C ATOM 393 CG2 VAL A 29 -4.414 4.627 -1.259 1.00 0.00 C ATOM 0 H VAL A 29 -3.925 3.183 0.783 1.00 0.00 H new ATOM 0 HA VAL A 29 -1.820 4.042 -0.652 1.00 0.00 H new ATOM 0 HB VAL A 29 -4.056 5.752 0.514 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -3.670 7.235 -1.410 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -2.246 7.147 -0.347 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -2.266 6.250 -1.884 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -5.191 5.299 -1.623 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -3.850 4.232 -2.104 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -4.874 3.803 -0.713 1.00 0.00 H new ATOM 403 N ARG A 30 -1.897 5.694 2.226 1.00 0.00 N ATOM 404 CA ARG A 30 -1.087 6.478 3.149 1.00 0.00 C ATOM 405 C ARG A 30 0.167 5.710 3.559 1.00 0.00 C ATOM 406 O ARG A 30 1.278 6.237 3.496 1.00 0.00 O ATOM 407 CB ARG A 30 -1.901 6.845 4.391 1.00 0.00 C ATOM 408 CG ARG A 30 -2.817 8.041 4.187 1.00 0.00 C ATOM 409 CD ARG A 30 -3.590 8.373 5.454 1.00 0.00 C ATOM 410 NE ARG A 30 -4.652 9.345 5.208 1.00 0.00 N ATOM 411 CZ ARG A 30 -5.165 10.127 6.152 1.00 0.00 C ATOM 412 NH1 ARG A 30 -4.716 10.051 7.397 1.00 0.00 N ATOM 413 NH2 ARG A 30 -6.129 10.987 5.850 1.00 0.00 N ATOM 0 H ARG A 30 -2.847 5.511 2.550 1.00 0.00 H new ATOM 0 HA ARG A 30 -0.783 7.392 2.639 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.501 5.985 4.689 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -1.218 7.057 5.213 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -2.227 8.905 3.883 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -3.516 7.831 3.377 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -4.022 7.460 5.865 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -2.904 8.767 6.204 1.00 0.00 H new ATOM 0 HE ARG A 30 -5.020 9.428 4.260 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -3.975 9.391 7.632 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -5.112 10.653 8.119 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -6.477 11.048 4.893 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -6.523 11.587 6.575 1.00 0.00 H new ATOM 427 N HIS A 31 -0.020 4.463 3.979 1.00 0.00 N ATOM 428 CA HIS A 31 1.095 3.623 4.399 1.00 0.00 C ATOM 429 C HIS A 31 2.249 3.714 3.405 1.00 0.00 C ATOM 430 O HIS A 31 3.383 4.008 3.781 1.00 0.00 O ATOM 431 CB HIS A 31 0.641 2.169 4.540 1.00 0.00 C ATOM 432 CG HIS A 31 1.774 1.193 4.617 1.00 0.00 C ATOM 433 ND1 HIS A 31 2.256 0.690 5.807 1.00 0.00 N ATOM 434 CD2 HIS A 31 2.521 0.625 3.641 1.00 0.00 C ATOM 435 CE1 HIS A 31 3.250 -0.143 5.560 1.00 0.00 C ATOM 436 NE2 HIS A 31 3.431 -0.201 4.253 1.00 0.00 N ATOM 0 H HIS A 31 -0.933 4.012 4.037 1.00 0.00 H new ATOM 0 HA HIS A 31 1.444 3.982 5.367 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.028 2.074 5.437 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.007 1.911 3.692 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.900 0.925 6.734 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.420 0.791 2.579 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.819 -0.685 6.301 1.00 0.00 H new ATOM 444 N ARG A 32 1.950 3.458 2.135 1.00 0.00 N ATOM 445 CA ARG A 32 2.963 3.509 1.087 1.00 0.00 C ATOM 446 C ARG A 32 3.963 4.630 1.352 1.00 0.00 C ATOM 447 O ARG A 32 5.139 4.521 1.006 1.00 0.00 O ATOM 448 CB ARG A 32 2.304 3.712 -0.279 1.00 0.00 C ATOM 449 CG ARG A 32 1.429 2.546 -0.712 1.00 0.00 C ATOM 450 CD ARG A 32 2.263 1.323 -1.058 1.00 0.00 C ATOM 451 NE ARG A 32 2.934 1.465 -2.348 1.00 0.00 N ATOM 452 CZ ARG A 32 2.361 1.175 -3.510 1.00 0.00 C ATOM 453 NH1 ARG A 32 1.112 0.730 -3.545 1.00 0.00 N ATOM 454 NH2 ARG A 32 3.036 1.331 -4.642 1.00 0.00 N ATOM 0 H ARG A 32 1.016 3.213 1.807 1.00 0.00 H new ATOM 0 HA ARG A 32 3.499 2.560 1.087 1.00 0.00 H new ATOM 0 HB2 ARG A 32 1.699 4.618 -0.250 1.00 0.00 H new ATOM 0 HB3 ARG A 32 3.080 3.871 -1.028 1.00 0.00 H new ATOM 0 HG2 ARG A 32 0.731 2.297 0.087 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.833 2.838 -1.577 1.00 0.00 H new ATOM 0 HD2 ARG A 32 3.007 1.159 -0.278 1.00 0.00 H new ATOM 0 HD3 ARG A 32 1.623 0.441 -1.078 1.00 0.00 H new ATOM 0 HE ARG A 32 3.895 1.806 -2.356 1.00 0.00 H new ATOM 0 HH11 ARG A 32 0.589 0.610 -2.678 1.00 0.00 H new ATOM 0 HH12 ARG A 32 0.675 0.508 -4.439 1.00 0.00 H new ATOM 0 HH21 ARG A 32 3.996 1.674 -4.620 1.00 0.00 H new ATOM 0 HH22 ARG A 32 2.594 1.108 -5.534 1.00 0.00 H new ATOM 468 N GLY A 33 3.487 5.708 1.968 1.00 0.00 N ATOM 469 CA GLY A 33 4.353 6.834 2.268 1.00 0.00 C ATOM 470 C GLY A 33 5.684 6.402 2.851 1.00 0.00 C ATOM 471 O GLY A 33 6.742 6.782 2.347 1.00 0.00 O ATOM 0 H GLY A 33 2.518 5.822 2.265 1.00 0.00 H new ATOM 0 HA2 GLY A 33 4.527 7.407 1.357 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.850 7.498 2.971 1.00 0.00 H new ATOM 475 N ILE A 34 5.633 5.609 3.915 1.00 0.00 N ATOM 476 CA ILE A 34 6.844 5.126 4.567 1.00 0.00 C ATOM 477 C ILE A 34 7.929 4.806 3.544 1.00 0.00 C ATOM 478 O ILE A 34 9.118 4.984 3.808 1.00 0.00 O ATOM 479 CB ILE A 34 6.566 3.870 5.413 1.00 0.00 C ATOM 480 CG1 ILE A 34 6.311 2.664 4.507 1.00 0.00 C ATOM 481 CG2 ILE A 34 5.380 4.105 6.337 1.00 0.00 C ATOM 482 CD1 ILE A 34 6.276 1.347 5.250 1.00 0.00 C ATOM 0 H ILE A 34 4.766 5.287 4.344 1.00 0.00 H new ATOM 0 HA ILE A 34 7.190 5.926 5.222 1.00 0.00 H new ATOM 0 HB ILE A 34 7.443 3.662 6.025 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.363 2.804 3.987 1.00 0.00 H new ATOM 0 HG13 ILE A 34 7.089 2.621 3.745 1.00 0.00 H new ATOM 0 HG21 ILE A 34 5.196 3.208 6.928 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.597 4.940 7.003 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.496 4.335 5.743 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.091 0.536 4.545 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.232 1.184 5.747 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.479 1.370 5.994 1.00 0.00 H new ATOM 494 N HIS A 35 7.510 4.335 2.374 1.00 0.00 N ATOM 495 CA HIS A 35 8.446 3.992 1.308 1.00 0.00 C ATOM 496 C HIS A 35 8.675 5.183 0.383 1.00 0.00 C ATOM 497 O HIS A 35 8.178 5.212 -0.744 1.00 0.00 O ATOM 498 CB HIS A 35 7.923 2.800 0.506 1.00 0.00 C ATOM 499 CG HIS A 35 7.475 1.654 1.359 1.00 0.00 C ATOM 500 ND1 HIS A 35 8.348 0.858 2.070 1.00 0.00 N ATOM 501 CD2 HIS A 35 6.236 1.173 1.615 1.00 0.00 C ATOM 502 CE1 HIS A 35 7.666 -0.065 2.724 1.00 0.00 C ATOM 503 NE2 HIS A 35 6.382 0.105 2.466 1.00 0.00 N ATOM 0 H HIS A 35 6.529 4.182 2.140 1.00 0.00 H new ATOM 0 HA HIS A 35 9.398 3.722 1.766 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.089 3.128 -0.114 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.706 2.455 -0.169 1.00 0.00 H new ATOM 0 HD1 HIS A 35 9.362 0.965 2.088 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.306 1.557 1.223 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.087 -0.829 3.361 1.00 0.00 H new ATOM 511 N THR A 36 9.429 6.165 0.865 1.00 0.00 N ATOM 512 CA THR A 36 9.722 7.359 0.082 1.00 0.00 C ATOM 513 C THR A 36 11.225 7.596 -0.017 1.00 0.00 C ATOM 514 O THR A 36 11.839 8.142 0.899 1.00 0.00 O ATOM 515 CB THR A 36 9.056 8.608 0.691 1.00 0.00 C ATOM 516 OG1 THR A 36 9.155 8.569 2.119 1.00 0.00 O ATOM 517 CG2 THR A 36 7.594 8.694 0.281 1.00 0.00 C ATOM 0 H THR A 36 9.848 6.157 1.795 1.00 0.00 H new ATOM 0 HA THR A 36 9.317 7.190 -0.916 1.00 0.00 H new ATOM 0 HB THR A 36 9.575 9.490 0.316 1.00 0.00 H new ATOM 0 HG1 THR A 36 8.434 8.014 2.482 1.00 0.00 H new ATOM 0 HG21 THR A 36 7.144 9.583 0.722 1.00 0.00 H new ATOM 0 HG22 THR A 36 7.524 8.753 -0.805 1.00 0.00 H new ATOM 0 HG23 THR A 36 7.065 7.808 0.632 1.00 0.00 H new ATOM 525 N GLY A 37 11.812 7.183 -1.136 1.00 0.00 N ATOM 526 CA GLY A 37 13.239 7.361 -1.334 1.00 0.00 C ATOM 527 C GLY A 37 13.553 8.248 -2.523 1.00 0.00 C ATOM 528 O GLY A 37 13.458 7.814 -3.670 1.00 0.00 O ATOM 0 H GLY A 37 11.325 6.729 -1.909 1.00 0.00 H new ATOM 0 HA2 GLY A 37 13.676 7.796 -0.435 1.00 0.00 H new ATOM 0 HA3 GLY A 37 13.707 6.387 -1.477 1.00 0.00 H new ATOM 532 N GLU A 38 13.927 9.493 -2.247 1.00 0.00 N ATOM 533 CA GLU A 38 14.254 10.444 -3.304 1.00 0.00 C ATOM 534 C GLU A 38 15.065 11.613 -2.752 1.00 0.00 C ATOM 535 O GLU A 38 14.549 12.442 -2.003 1.00 0.00 O ATOM 536 CB GLU A 38 12.976 10.963 -3.966 1.00 0.00 C ATOM 537 CG GLU A 38 11.894 11.358 -2.976 1.00 0.00 C ATOM 538 CD GLU A 38 10.908 12.355 -3.555 1.00 0.00 C ATOM 539 OE1 GLU A 38 10.563 12.222 -4.748 1.00 0.00 O ATOM 540 OE2 GLU A 38 10.483 13.267 -2.816 1.00 0.00 O ATOM 0 H GLU A 38 14.011 9.867 -1.302 1.00 0.00 H new ATOM 0 HA GLU A 38 14.857 9.926 -4.050 1.00 0.00 H new ATOM 0 HB2 GLU A 38 13.222 11.826 -4.585 1.00 0.00 H new ATOM 0 HB3 GLU A 38 12.584 10.194 -4.632 1.00 0.00 H new ATOM 0 HG2 GLU A 38 11.357 10.465 -2.656 1.00 0.00 H new ATOM 0 HG3 GLU A 38 12.358 11.786 -2.088 1.00 0.00 H new ATOM 547 N LYS A 39 16.337 11.672 -3.129 1.00 0.00 N ATOM 548 CA LYS A 39 17.221 12.739 -2.674 1.00 0.00 C ATOM 549 C LYS A 39 18.387 12.928 -3.639 1.00 0.00 C ATOM 550 O LYS A 39 18.769 12.017 -4.375 1.00 0.00 O ATOM 551 CB LYS A 39 17.751 12.427 -1.273 1.00 0.00 C ATOM 552 CG LYS A 39 16.811 12.853 -0.158 1.00 0.00 C ATOM 553 CD LYS A 39 17.406 12.570 1.211 1.00 0.00 C ATOM 554 CE LYS A 39 16.333 12.538 2.289 1.00 0.00 C ATOM 555 NZ LYS A 39 15.407 11.384 2.116 1.00 0.00 N ATOM 0 H LYS A 39 16.780 10.993 -3.749 1.00 0.00 H new ATOM 0 HA LYS A 39 16.646 13.664 -2.641 1.00 0.00 H new ATOM 0 HB2 LYS A 39 17.934 11.355 -1.193 1.00 0.00 H new ATOM 0 HB3 LYS A 39 18.711 12.925 -1.138 1.00 0.00 H new ATOM 0 HG2 LYS A 39 16.596 13.918 -0.249 1.00 0.00 H new ATOM 0 HG3 LYS A 39 15.862 12.326 -0.259 1.00 0.00 H new ATOM 0 HD2 LYS A 39 17.931 11.615 1.190 1.00 0.00 H new ATOM 0 HD3 LYS A 39 18.144 13.335 1.453 1.00 0.00 H new ATOM 0 HE2 LYS A 39 16.805 12.481 3.270 1.00 0.00 H new ATOM 0 HE3 LYS A 39 15.764 13.467 2.263 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 14.945 11.170 3.023 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 14.684 11.622 1.407 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 15.944 10.553 1.797 1.00 0.00 H new ATOM 569 N PRO A 40 18.968 14.137 -3.638 1.00 0.00 N ATOM 570 CA PRO A 40 20.100 14.472 -4.507 1.00 0.00 C ATOM 571 C PRO A 40 21.379 13.749 -4.098 1.00 0.00 C ATOM 572 O PRO A 40 21.986 14.072 -3.077 1.00 0.00 O ATOM 573 CB PRO A 40 20.256 15.983 -4.318 1.00 0.00 C ATOM 574 CG PRO A 40 19.682 16.258 -2.971 1.00 0.00 C ATOM 575 CD PRO A 40 18.564 15.269 -2.788 1.00 0.00 C ATOM 0 HA PRO A 40 19.923 14.173 -5.540 1.00 0.00 H new ATOM 0 HB2 PRO A 40 21.303 16.283 -4.371 1.00 0.00 H new ATOM 0 HB3 PRO A 40 19.727 16.536 -5.094 1.00 0.00 H new ATOM 0 HG2 PRO A 40 20.437 16.142 -2.194 1.00 0.00 H new ATOM 0 HG3 PRO A 40 19.312 17.281 -2.906 1.00 0.00 H new ATOM 0 HD2 PRO A 40 18.458 14.971 -1.745 1.00 0.00 H new ATOM 0 HD3 PRO A 40 17.605 15.684 -3.100 1.00 0.00 H new ATOM 583 N SER A 41 21.782 12.770 -4.901 1.00 0.00 N ATOM 584 CA SER A 41 22.988 11.999 -4.620 1.00 0.00 C ATOM 585 C SER A 41 24.196 12.603 -5.329 1.00 0.00 C ATOM 586 O SER A 41 25.238 12.833 -4.718 1.00 0.00 O ATOM 587 CB SER A 41 22.801 10.544 -5.055 1.00 0.00 C ATOM 588 OG SER A 41 22.367 10.466 -6.402 1.00 0.00 O ATOM 0 H SER A 41 21.292 12.492 -5.751 1.00 0.00 H new ATOM 0 HA SER A 41 23.167 12.029 -3.545 1.00 0.00 H new ATOM 0 HB2 SER A 41 23.741 10.003 -4.940 1.00 0.00 H new ATOM 0 HB3 SER A 41 22.072 10.058 -4.406 1.00 0.00 H new ATOM 0 HG SER A 41 22.257 9.526 -6.656 1.00 0.00 H new ATOM 594 N GLY A 42 24.048 12.856 -6.626 1.00 0.00 N ATOM 595 CA GLY A 42 25.134 13.430 -7.399 1.00 0.00 C ATOM 596 C GLY A 42 24.770 13.618 -8.859 1.00 0.00 C ATOM 597 O GLY A 42 23.597 13.696 -9.224 1.00 0.00 O ATOM 0 H GLY A 42 23.195 12.674 -7.155 1.00 0.00 H new ATOM 0 HA2 GLY A 42 25.412 14.393 -6.970 1.00 0.00 H new ATOM 0 HA3 GLY A 42 26.009 12.784 -7.326 1.00 0.00 H new ATOM 601 N PRO A 43 25.794 13.696 -9.722 1.00 0.00 N ATOM 602 CA PRO A 43 25.602 13.878 -11.164 1.00 0.00 C ATOM 603 C PRO A 43 25.006 12.643 -11.830 1.00 0.00 C ATOM 604 O PRO A 43 25.231 11.517 -11.386 1.00 0.00 O ATOM 605 CB PRO A 43 27.019 14.133 -11.681 1.00 0.00 C ATOM 606 CG PRO A 43 27.910 13.475 -10.685 1.00 0.00 C ATOM 607 CD PRO A 43 27.218 13.611 -9.357 1.00 0.00 C ATOM 0 HA PRO A 43 24.902 14.684 -11.383 1.00 0.00 H new ATOM 0 HB2 PRO A 43 27.159 13.712 -12.676 1.00 0.00 H new ATOM 0 HB3 PRO A 43 27.227 15.200 -11.754 1.00 0.00 H new ATOM 0 HG2 PRO A 43 28.069 12.426 -10.937 1.00 0.00 H new ATOM 0 HG3 PRO A 43 28.891 13.950 -10.665 1.00 0.00 H new ATOM 0 HD2 PRO A 43 27.417 12.756 -8.711 1.00 0.00 H new ATOM 0 HD3 PRO A 43 27.549 14.500 -8.820 1.00 0.00 H new ATOM 615 N SER A 44 24.245 12.861 -12.897 1.00 0.00 N ATOM 616 CA SER A 44 23.613 11.765 -13.623 1.00 0.00 C ATOM 617 C SER A 44 23.061 10.721 -12.657 1.00 0.00 C ATOM 618 O SER A 44 23.194 9.518 -12.884 1.00 0.00 O ATOM 619 CB SER A 44 24.615 11.113 -14.578 1.00 0.00 C ATOM 620 OG SER A 44 25.479 10.229 -13.885 1.00 0.00 O ATOM 0 H SER A 44 24.051 13.787 -13.279 1.00 0.00 H new ATOM 0 HA SER A 44 22.785 12.175 -14.201 1.00 0.00 H new ATOM 0 HB2 SER A 44 24.080 10.568 -15.355 1.00 0.00 H new ATOM 0 HB3 SER A 44 25.202 11.884 -15.076 1.00 0.00 H new ATOM 0 HG SER A 44 24.953 9.506 -13.483 1.00 0.00 H new ATOM 626 N SER A 45 22.442 11.190 -11.579 1.00 0.00 N ATOM 627 CA SER A 45 21.872 10.298 -10.575 1.00 0.00 C ATOM 628 C SER A 45 20.985 9.243 -11.228 1.00 0.00 C ATOM 629 O SER A 45 19.898 9.546 -11.719 1.00 0.00 O ATOM 630 CB SER A 45 21.065 11.098 -9.551 1.00 0.00 C ATOM 631 OG SER A 45 20.117 11.936 -10.191 1.00 0.00 O ATOM 0 H SER A 45 22.322 12.183 -11.378 1.00 0.00 H new ATOM 0 HA SER A 45 22.692 9.793 -10.065 1.00 0.00 H new ATOM 0 HB2 SER A 45 20.553 10.415 -8.873 1.00 0.00 H new ATOM 0 HB3 SER A 45 21.739 11.703 -8.944 1.00 0.00 H new ATOM 0 HG SER A 45 19.711 11.456 -10.942 1.00 0.00 H new ATOM 637 N GLY A 46 21.457 8.000 -11.228 1.00 0.00 N ATOM 638 CA GLY A 46 20.695 6.917 -11.823 1.00 0.00 C ATOM 639 C GLY A 46 21.572 5.757 -12.249 1.00 0.00 C ATOM 640 O GLY A 46 22.752 5.738 -11.901 1.00 0.00 O ATOM 0 H GLY A 46 22.353 7.724 -10.827 1.00 0.00 H new ATOM 0 HA2 GLY A 46 19.953 6.563 -11.108 1.00 0.00 H new ATOM 0 HA3 GLY A 46 20.150 7.293 -12.689 1.00 0.00 H new TER 644 GLY A 46 HETATM 645 ZN ZN A 181 4.777 -1.025 2.868 1.00 0.00 ZN