USER MOD reduce.3.24.130724 H: found=0, std=0, add=490, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 487 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 Single : A 1 GLY N :NH3+ 142:sc= 0.0083 (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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= -1.17! C(o=-1.2!,f=-2.4!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -164:sc= -0.017 (180deg=-0.195) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 MET CE :methyl -169:sc= 0 (180deg=-0.239) USER MOD Single : A 41 HIS : no HE2:sc= -2.69! K(o=-2.7!,f=-0.45) USER MOD Single : A 42 HIS : no HE2:sc= -3.73! C(o=-3.7!,f=-6.4!) USER MOD Single : A 43 THR OG1 : rot 180:sc=-0.00047 USER MOD Single : A 49 ASN : amide:sc= -0.117 X(o=-0.12,f=0) USER MOD Single : A 50 ASN : amide:sc= 0.921 K(o=0.92,f=-0.051) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ -163:sc= -0.0167 (180deg=-0.21) USER MOD Single : A 67 SER OG : rot -66:sc= 0.0178 USER MOD Single : A 70 SER OG : rot 180:sc= 0 USER MOD Single : A 71 SER OG : rot -58:sc= 0.185 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 13.427 0.437 27.990 1.00 0.00 N ATOM 2 CA GLY A 1 11.993 0.553 27.798 1.00 0.00 C ATOM 3 C GLY A 1 11.600 1.869 27.155 1.00 0.00 C ATOM 4 O GLY A 1 12.178 2.912 27.457 1.00 0.00 O ATOM 0 H1 GLY A 1 13.619 -0.039 28.894 1.00 0.00 H new ATOM 0 H2 GLY A 1 13.838 -0.118 27.212 1.00 0.00 H new ATOM 0 H3 GLY A 1 13.854 1.385 28.001 1.00 0.00 H new ATOM 0 HA2 GLY A 1 11.645 -0.271 27.175 1.00 0.00 H new ATOM 0 HA3 GLY A 1 11.491 0.458 28.761 1.00 0.00 H new ATOM 8 N SER A 2 10.614 1.819 26.265 1.00 0.00 N ATOM 9 CA SER A 2 10.148 3.015 25.573 1.00 0.00 C ATOM 10 C SER A 2 8.704 2.846 25.109 1.00 0.00 C ATOM 11 O SER A 2 8.342 1.820 24.534 1.00 0.00 O ATOM 12 CB SER A 2 11.048 3.320 24.374 1.00 0.00 C ATOM 13 OG SER A 2 10.633 4.502 23.712 1.00 0.00 O ATOM 0 H SER A 2 10.123 0.963 26.006 1.00 0.00 H new ATOM 0 HA SER A 2 10.192 3.850 26.273 1.00 0.00 H new ATOM 0 HB2 SER A 2 12.080 3.430 24.708 1.00 0.00 H new ATOM 0 HB3 SER A 2 11.026 2.482 23.677 1.00 0.00 H new ATOM 0 HG SER A 2 11.225 4.676 22.951 1.00 0.00 H new ATOM 19 N SER A 3 7.885 3.861 25.365 1.00 0.00 N ATOM 20 CA SER A 3 6.479 3.824 24.978 1.00 0.00 C ATOM 21 C SER A 3 6.197 4.825 23.861 1.00 0.00 C ATOM 22 O SER A 3 7.071 5.597 23.468 1.00 0.00 O ATOM 23 CB SER A 3 5.588 4.124 26.184 1.00 0.00 C ATOM 24 OG SER A 3 5.318 2.947 26.925 1.00 0.00 O ATOM 0 H SER A 3 8.170 4.718 25.838 1.00 0.00 H new ATOM 0 HA SER A 3 6.255 2.823 24.610 1.00 0.00 H new ATOM 0 HB2 SER A 3 6.075 4.858 26.826 1.00 0.00 H new ATOM 0 HB3 SER A 3 4.651 4.568 25.846 1.00 0.00 H new ATOM 0 HG SER A 3 4.748 3.166 27.691 1.00 0.00 H new ATOM 30 N GLY A 4 4.968 4.806 23.354 1.00 0.00 N ATOM 31 CA GLY A 4 4.591 5.716 22.288 1.00 0.00 C ATOM 32 C GLY A 4 3.145 6.158 22.388 1.00 0.00 C ATOM 33 O GLY A 4 2.354 5.929 21.472 1.00 0.00 O ATOM 0 H GLY A 4 4.227 4.177 23.662 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.238 6.592 22.317 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.754 5.231 21.326 1.00 0.00 H new ATOM 37 N SER A 5 2.797 6.793 23.502 1.00 0.00 N ATOM 38 CA SER A 5 1.434 7.264 23.720 1.00 0.00 C ATOM 39 C SER A 5 1.148 8.505 22.881 1.00 0.00 C ATOM 40 O SER A 5 2.066 9.166 22.396 1.00 0.00 O ATOM 41 CB SER A 5 1.210 7.573 25.202 1.00 0.00 C ATOM 42 OG SER A 5 -0.172 7.598 25.514 1.00 0.00 O ATOM 0 H SER A 5 3.440 6.993 24.268 1.00 0.00 H new ATOM 0 HA SER A 5 0.749 6.474 23.413 1.00 0.00 H new ATOM 0 HB2 SER A 5 1.711 6.822 25.813 1.00 0.00 H new ATOM 0 HB3 SER A 5 1.659 8.535 25.448 1.00 0.00 H new ATOM 0 HG SER A 5 -0.289 7.796 26.467 1.00 0.00 H new ATOM 48 N SER A 6 -0.134 8.816 22.715 1.00 0.00 N ATOM 49 CA SER A 6 -0.544 9.976 21.932 1.00 0.00 C ATOM 50 C SER A 6 -0.048 11.268 22.574 1.00 0.00 C ATOM 51 O SER A 6 -0.248 11.499 23.766 1.00 0.00 O ATOM 52 CB SER A 6 -2.067 10.013 21.795 1.00 0.00 C ATOM 53 OG SER A 6 -2.456 10.692 20.613 1.00 0.00 O ATOM 0 H SER A 6 -0.906 8.281 23.112 1.00 0.00 H new ATOM 0 HA SER A 6 -0.099 9.890 20.941 1.00 0.00 H new ATOM 0 HB2 SER A 6 -2.459 8.996 21.780 1.00 0.00 H new ATOM 0 HB3 SER A 6 -2.502 10.509 22.663 1.00 0.00 H new ATOM 0 HG SER A 6 -3.434 10.701 20.547 1.00 0.00 H new ATOM 59 N GLY A 7 0.601 12.109 21.774 1.00 0.00 N ATOM 60 CA GLY A 7 1.115 13.368 22.281 1.00 0.00 C ATOM 61 C GLY A 7 0.385 14.566 21.708 1.00 0.00 C ATOM 62 O GLY A 7 -0.534 15.097 22.332 1.00 0.00 O ATOM 0 H GLY A 7 0.780 11.941 20.784 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.030 13.380 23.368 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.176 13.446 22.044 1.00 0.00 H new ATOM 66 N MET A 8 0.794 14.993 20.518 1.00 0.00 N ATOM 67 CA MET A 8 0.171 16.137 19.862 1.00 0.00 C ATOM 68 C MET A 8 -0.447 15.728 18.528 1.00 0.00 C ATOM 69 O MET A 8 0.153 14.977 17.760 1.00 0.00 O ATOM 70 CB MET A 8 1.200 17.247 19.641 1.00 0.00 C ATOM 71 CG MET A 8 1.475 18.076 20.885 1.00 0.00 C ATOM 72 SD MET A 8 -0.004 18.890 21.519 1.00 0.00 S ATOM 73 CE MET A 8 0.690 20.421 22.136 1.00 0.00 C ATOM 0 H MET A 8 1.553 14.565 19.989 1.00 0.00 H new ATOM 0 HA MET A 8 -0.622 16.510 20.511 1.00 0.00 H new ATOM 0 HB2 MET A 8 2.134 16.802 19.297 1.00 0.00 H new ATOM 0 HB3 MET A 8 0.848 17.905 18.846 1.00 0.00 H new ATOM 0 HG2 MET A 8 1.892 17.433 21.660 1.00 0.00 H new ATOM 0 HG3 MET A 8 2.229 18.829 20.656 1.00 0.00 H new ATOM 0 HE1 MET A 8 -0.104 21.035 22.561 1.00 0.00 H new ATOM 0 HE2 MET A 8 1.430 20.201 22.905 1.00 0.00 H new ATOM 0 HE3 MET A 8 1.167 20.960 21.318 1.00 0.00 H new ATOM 83 N GLU A 9 -1.650 16.228 18.261 1.00 0.00 N ATOM 84 CA GLU A 9 -2.349 15.913 17.020 1.00 0.00 C ATOM 85 C GLU A 9 -2.094 16.985 15.965 1.00 0.00 C ATOM 86 O GLU A 9 -2.906 17.891 15.776 1.00 0.00 O ATOM 87 CB GLU A 9 -3.851 15.780 17.275 1.00 0.00 C ATOM 88 CG GLU A 9 -4.392 16.793 18.270 1.00 0.00 C ATOM 89 CD GLU A 9 -5.903 16.746 18.388 1.00 0.00 C ATOM 90 OE1 GLU A 9 -6.447 15.645 18.614 1.00 0.00 O ATOM 91 OE2 GLU A 9 -6.542 17.810 18.253 1.00 0.00 O ATOM 0 H GLU A 9 -2.160 16.852 18.886 1.00 0.00 H new ATOM 0 HA GLU A 9 -1.965 14.963 16.648 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -4.383 15.892 16.330 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -4.061 14.775 17.642 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -3.949 16.608 19.249 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -4.086 17.794 17.966 1.00 0.00 H new ATOM 98 N ARG A 10 -0.960 16.875 15.280 1.00 0.00 N ATOM 99 CA ARG A 10 -0.596 17.836 14.245 1.00 0.00 C ATOM 100 C ARG A 10 -0.255 17.124 12.939 1.00 0.00 C ATOM 101 O ARG A 10 0.334 16.044 12.944 1.00 0.00 O ATOM 102 CB ARG A 10 0.592 18.684 14.702 1.00 0.00 C ATOM 103 CG ARG A 10 0.189 19.933 15.470 1.00 0.00 C ATOM 104 CD ARG A 10 -0.453 19.584 16.803 1.00 0.00 C ATOM 105 NE ARG A 10 -0.233 20.624 17.805 1.00 0.00 N ATOM 106 CZ ARG A 10 -0.917 21.762 17.845 1.00 0.00 C ATOM 107 NH1 ARG A 10 -1.859 22.005 16.945 1.00 0.00 N ATOM 108 NH2 ARG A 10 -0.659 22.659 18.788 1.00 0.00 N ATOM 0 H ARG A 10 -0.278 16.130 15.423 1.00 0.00 H new ATOM 0 HA ARG A 10 -1.452 18.487 14.071 1.00 0.00 H new ATOM 0 HB2 ARG A 10 1.242 18.075 15.330 1.00 0.00 H new ATOM 0 HB3 ARG A 10 1.176 18.977 13.829 1.00 0.00 H new ATOM 0 HG2 ARG A 10 1.067 20.556 15.640 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.508 20.520 14.872 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -1.524 19.437 16.662 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -0.046 18.640 17.165 1.00 0.00 H new ATOM 0 HE ARG A 10 0.485 20.468 18.512 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -2.060 21.317 16.219 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -2.383 22.880 16.978 1.00 0.00 H new ATOM 0 HH21 ARG A 10 0.065 22.475 19.483 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -1.184 23.533 18.818 1.00 0.00 H new ATOM 122 N GLY A 11 -0.630 17.738 11.821 1.00 0.00 N ATOM 123 CA GLY A 11 -0.356 17.149 10.523 1.00 0.00 C ATOM 124 C GLY A 11 0.632 17.965 9.714 1.00 0.00 C ATOM 125 O GLY A 11 0.380 19.129 9.402 1.00 0.00 O ATOM 0 H GLY A 11 -1.119 18.633 11.791 1.00 0.00 H new ATOM 0 HA2 GLY A 11 0.036 16.141 10.660 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.288 17.056 9.966 1.00 0.00 H new ATOM 129 N VAL A 12 1.762 17.354 9.372 1.00 0.00 N ATOM 130 CA VAL A 12 2.793 18.031 8.594 1.00 0.00 C ATOM 131 C VAL A 12 2.190 18.750 7.393 1.00 0.00 C ATOM 132 O VAL A 12 2.558 19.884 7.087 1.00 0.00 O ATOM 133 CB VAL A 12 3.865 17.041 8.102 1.00 0.00 C ATOM 134 CG1 VAL A 12 3.216 15.787 7.537 1.00 0.00 C ATOM 135 CG2 VAL A 12 4.762 17.700 7.065 1.00 0.00 C ATOM 0 H VAL A 12 1.987 16.391 9.622 1.00 0.00 H new ATOM 0 HA VAL A 12 3.260 18.762 9.254 1.00 0.00 H new ATOM 0 HB VAL A 12 4.483 16.750 8.952 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.990 15.100 7.195 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.620 15.305 8.312 1.00 0.00 H new ATOM 0 HG13 VAL A 12 2.573 16.056 6.699 1.00 0.00 H new ATOM 0 HG21 VAL A 12 5.514 16.986 6.728 1.00 0.00 H new ATOM 0 HG22 VAL A 12 4.160 18.022 6.215 1.00 0.00 H new ATOM 0 HG23 VAL A 12 5.256 18.565 7.508 1.00 0.00 H new ATOM 145 N ASP A 13 1.263 18.083 6.715 1.00 0.00 N ATOM 146 CA ASP A 13 0.607 18.658 5.546 1.00 0.00 C ATOM 147 C ASP A 13 -0.513 17.750 5.050 1.00 0.00 C ATOM 148 O ASP A 13 -0.679 16.631 5.533 1.00 0.00 O ATOM 149 CB ASP A 13 1.624 18.893 4.428 1.00 0.00 C ATOM 150 CG ASP A 13 1.767 17.691 3.515 1.00 0.00 C ATOM 151 OD1 ASP A 13 0.992 17.590 2.542 1.00 0.00 O ATOM 152 OD2 ASP A 13 2.655 16.851 3.774 1.00 0.00 O ATOM 0 H ASP A 13 0.948 17.143 6.955 1.00 0.00 H new ATOM 0 HA ASP A 13 0.172 19.614 5.837 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.320 19.759 3.840 1.00 0.00 H new ATOM 0 HB3 ASP A 13 2.593 19.130 4.866 1.00 0.00 H new ATOM 157 N ASN A 14 -1.281 18.241 4.082 1.00 0.00 N ATOM 158 CA ASN A 14 -2.387 17.475 3.521 1.00 0.00 C ATOM 159 C ASN A 14 -2.049 15.988 3.472 1.00 0.00 C ATOM 160 O ASN A 14 -2.796 15.154 3.986 1.00 0.00 O ATOM 161 CB ASN A 14 -2.723 17.979 2.116 1.00 0.00 C ATOM 162 CG ASN A 14 -3.764 17.118 1.426 1.00 0.00 C ATOM 163 OD1 ASN A 14 -4.274 16.158 2.004 1.00 0.00 O ATOM 164 ND2 ASN A 14 -4.084 17.459 0.183 1.00 0.00 N ATOM 0 H ASN A 14 -1.157 19.166 3.670 1.00 0.00 H new ATOM 0 HA ASN A 14 -3.255 17.612 4.166 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -3.087 19.004 2.178 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -1.815 17.999 1.513 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -4.778 16.917 -0.332 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -3.636 18.263 -0.257 1.00 0.00 H new ATOM 171 N TRP A 15 -0.921 15.663 2.852 1.00 0.00 N ATOM 172 CA TRP A 15 -0.483 14.277 2.737 1.00 0.00 C ATOM 173 C TRP A 15 0.206 13.815 4.017 1.00 0.00 C ATOM 174 O TRP A 15 1.212 14.389 4.434 1.00 0.00 O ATOM 175 CB TRP A 15 0.464 14.116 1.547 1.00 0.00 C ATOM 176 CG TRP A 15 -0.045 14.760 0.293 1.00 0.00 C ATOM 177 CD1 TRP A 15 0.499 15.831 -0.357 1.00 0.00 C ATOM 178 CD2 TRP A 15 -1.199 14.374 -0.462 1.00 0.00 C ATOM 179 NE1 TRP A 15 -0.248 16.134 -1.470 1.00 0.00 N ATOM 180 CE2 TRP A 15 -1.294 15.255 -1.557 1.00 0.00 C ATOM 181 CE3 TRP A 15 -2.159 13.369 -0.320 1.00 0.00 C ATOM 182 CZ2 TRP A 15 -2.313 15.160 -2.501 1.00 0.00 C ATOM 183 CZ3 TRP A 15 -3.170 13.276 -1.258 1.00 0.00 C ATOM 184 CH2 TRP A 15 -3.240 14.167 -2.338 1.00 0.00 C ATOM 0 H TRP A 15 -0.292 16.341 2.421 1.00 0.00 H new ATOM 0 HA TRP A 15 -1.365 13.656 2.577 1.00 0.00 H new ATOM 0 HB2 TRP A 15 1.432 14.547 1.801 1.00 0.00 H new ATOM 0 HB3 TRP A 15 0.626 13.054 1.362 1.00 0.00 H new ATOM 0 HD1 TRP A 15 1.386 16.362 -0.043 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -0.054 16.891 -2.125 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -2.112 12.677 0.508 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -2.370 15.846 -3.333 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -3.919 12.504 -1.157 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -4.041 14.068 -3.055 1.00 0.00 H new ATOM 195 N LYS A 16 -0.342 12.775 4.637 1.00 0.00 N ATOM 196 CA LYS A 16 0.221 12.235 5.868 1.00 0.00 C ATOM 197 C LYS A 16 1.543 11.523 5.597 1.00 0.00 C ATOM 198 O LYS A 16 1.569 10.322 5.327 1.00 0.00 O ATOM 199 CB LYS A 16 -0.767 11.266 6.523 1.00 0.00 C ATOM 200 CG LYS A 16 -2.086 11.912 6.909 1.00 0.00 C ATOM 201 CD LYS A 16 -3.121 10.872 7.305 1.00 0.00 C ATOM 202 CE LYS A 16 -4.396 11.522 7.820 1.00 0.00 C ATOM 203 NZ LYS A 16 -4.239 12.021 9.215 1.00 0.00 N ATOM 0 H LYS A 16 -1.176 12.289 4.306 1.00 0.00 H new ATOM 0 HA LYS A 16 0.410 13.067 6.546 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.963 10.441 5.838 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.307 10.838 7.414 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.926 12.601 7.738 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.462 12.501 6.073 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -3.354 10.243 6.446 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.707 10.220 8.074 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -4.671 12.350 7.167 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -5.213 10.801 7.782 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -5.129 12.457 9.530 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -4.001 11.227 9.843 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.477 12.728 9.247 1.00 0.00 H new ATOM 217 N VAL A 17 2.639 12.272 5.671 1.00 0.00 N ATOM 218 CA VAL A 17 3.964 11.712 5.436 1.00 0.00 C ATOM 219 C VAL A 17 4.445 10.913 6.642 1.00 0.00 C ATOM 220 O VAL A 17 5.276 10.013 6.512 1.00 0.00 O ATOM 221 CB VAL A 17 4.992 12.815 5.122 1.00 0.00 C ATOM 222 CG1 VAL A 17 6.346 12.206 4.793 1.00 0.00 C ATOM 223 CG2 VAL A 17 4.501 13.691 3.979 1.00 0.00 C ATOM 0 H VAL A 17 2.635 13.268 5.892 1.00 0.00 H new ATOM 0 HA VAL A 17 3.879 11.049 4.575 1.00 0.00 H new ATOM 0 HB VAL A 17 5.108 13.441 6.006 1.00 0.00 H new ATOM 0 HG11 VAL A 17 7.059 13.001 4.574 1.00 0.00 H new ATOM 0 HG12 VAL A 17 6.700 11.625 5.645 1.00 0.00 H new ATOM 0 HG13 VAL A 17 6.251 11.555 3.924 1.00 0.00 H new ATOM 0 HG21 VAL A 17 5.240 14.465 3.771 1.00 0.00 H new ATOM 0 HG22 VAL A 17 4.355 13.079 3.089 1.00 0.00 H new ATOM 0 HG23 VAL A 17 3.556 14.157 4.258 1.00 0.00 H new ATOM 233 N ASP A 18 3.918 11.248 7.814 1.00 0.00 N ATOM 234 CA ASP A 18 4.293 10.560 9.045 1.00 0.00 C ATOM 235 C ASP A 18 4.371 9.053 8.823 1.00 0.00 C ATOM 236 O ASP A 18 3.536 8.473 8.128 1.00 0.00 O ATOM 237 CB ASP A 18 3.288 10.874 10.155 1.00 0.00 C ATOM 238 CG ASP A 18 3.785 10.446 11.522 1.00 0.00 C ATOM 239 OD1 ASP A 18 4.603 11.182 12.114 1.00 0.00 O ATOM 240 OD2 ASP A 18 3.354 9.377 12.002 1.00 0.00 O ATOM 0 H ASP A 18 3.230 11.991 7.938 1.00 0.00 H new ATOM 0 HA ASP A 18 5.278 10.916 9.346 1.00 0.00 H new ATOM 0 HB2 ASP A 18 3.084 11.945 10.164 1.00 0.00 H new ATOM 0 HB3 ASP A 18 2.345 10.371 9.940 1.00 0.00 H new ATOM 245 N CYS A 19 5.379 8.424 9.418 1.00 0.00 N ATOM 246 CA CYS A 19 5.568 6.985 9.285 1.00 0.00 C ATOM 247 C CYS A 19 5.656 6.319 10.655 1.00 0.00 C ATOM 248 O CYS A 19 5.674 6.992 11.686 1.00 0.00 O ATOM 249 CB CYS A 19 6.835 6.688 8.480 1.00 0.00 C ATOM 250 SG CYS A 19 6.821 5.070 7.642 1.00 0.00 S ATOM 0 H CYS A 19 6.078 8.889 9.997 1.00 0.00 H new ATOM 0 HA CYS A 19 4.706 6.578 8.757 1.00 0.00 H new ATOM 0 HB2 CYS A 19 6.970 7.471 7.734 1.00 0.00 H new ATOM 0 HB3 CYS A 19 7.696 6.732 9.148 1.00 0.00 H new ATOM 255 N LYS A 20 5.709 4.991 10.659 1.00 0.00 N ATOM 256 CA LYS A 20 5.796 4.232 11.901 1.00 0.00 C ATOM 257 C LYS A 20 7.223 4.235 12.441 1.00 0.00 C ATOM 258 O LYS A 20 7.438 4.234 13.654 1.00 0.00 O ATOM 259 CB LYS A 20 5.327 2.793 11.677 1.00 0.00 C ATOM 260 CG LYS A 20 6.245 1.988 10.773 1.00 0.00 C ATOM 261 CD LYS A 20 5.780 0.547 10.647 1.00 0.00 C ATOM 262 CE LYS A 20 6.150 -0.269 11.876 1.00 0.00 C ATOM 263 NZ LYS A 20 7.615 -0.527 11.949 1.00 0.00 N ATOM 0 H LYS A 20 5.693 4.418 9.815 1.00 0.00 H new ATOM 0 HA LYS A 20 5.147 4.709 12.636 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.249 2.291 12.641 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.327 2.809 11.244 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.279 2.448 9.785 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.260 2.010 11.170 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.699 0.524 10.506 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.227 0.096 9.761 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.829 0.260 12.773 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.614 -1.218 11.857 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.799 -1.294 12.626 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.966 -0.803 11.010 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 8.104 0.336 12.262 1.00 0.00 H new ATOM 277 N CYS A 21 8.194 4.239 11.535 1.00 0.00 N ATOM 278 CA CYS A 21 9.600 4.243 11.920 1.00 0.00 C ATOM 279 C CYS A 21 9.932 5.478 12.753 1.00 0.00 C ATOM 280 O CYS A 21 10.560 5.378 13.807 1.00 0.00 O ATOM 281 CB CYS A 21 10.491 4.199 10.677 1.00 0.00 C ATOM 282 SG CYS A 21 10.074 5.448 9.418 1.00 0.00 S ATOM 0 H CYS A 21 8.033 4.240 10.528 1.00 0.00 H new ATOM 0 HA CYS A 21 9.788 3.356 12.525 1.00 0.00 H new ATOM 0 HB2 CYS A 21 11.528 4.338 10.982 1.00 0.00 H new ATOM 0 HB3 CYS A 21 10.421 3.208 10.228 1.00 0.00 H new ATOM 287 N GLY A 22 9.505 6.642 12.273 1.00 0.00 N ATOM 288 CA GLY A 22 9.766 7.879 12.986 1.00 0.00 C ATOM 289 C GLY A 22 9.782 9.085 12.068 1.00 0.00 C ATOM 290 O GLY A 22 9.437 10.193 12.479 1.00 0.00 O ATOM 0 H GLY A 22 8.983 6.750 11.403 1.00 0.00 H new ATOM 0 HA2 GLY A 22 9.005 8.020 13.753 1.00 0.00 H new ATOM 0 HA3 GLY A 22 10.725 7.804 13.499 1.00 0.00 H new ATOM 294 N THR A 23 10.186 8.871 10.819 1.00 0.00 N ATOM 295 CA THR A 23 10.249 9.949 9.841 1.00 0.00 C ATOM 296 C THR A 23 8.907 10.663 9.722 1.00 0.00 C ATOM 297 O THR A 23 7.929 10.093 9.236 1.00 0.00 O ATOM 298 CB THR A 23 10.663 9.425 8.453 1.00 0.00 C ATOM 299 OG1 THR A 23 11.859 8.646 8.560 1.00 0.00 O ATOM 300 CG2 THR A 23 10.886 10.576 7.484 1.00 0.00 C ATOM 0 H THR A 23 10.474 7.960 10.462 1.00 0.00 H new ATOM 0 HA THR A 23 11.002 10.653 10.195 1.00 0.00 H new ATOM 0 HB THR A 23 9.856 8.800 8.070 1.00 0.00 H new ATOM 0 HG1 THR A 23 12.114 8.315 7.674 1.00 0.00 H new ATOM 0 HG21 THR A 23 11.178 10.181 6.511 1.00 0.00 H new ATOM 0 HG22 THR A 23 9.965 11.149 7.382 1.00 0.00 H new ATOM 0 HG23 THR A 23 11.676 11.224 7.864 1.00 0.00 H new ATOM 308 N LYS A 24 8.866 11.913 10.169 1.00 0.00 N ATOM 309 CA LYS A 24 7.644 12.707 10.111 1.00 0.00 C ATOM 310 C LYS A 24 7.625 13.587 8.865 1.00 0.00 C ATOM 311 O LYS A 24 6.591 13.734 8.213 1.00 0.00 O ATOM 312 CB LYS A 24 7.517 13.576 11.364 1.00 0.00 C ATOM 313 CG LYS A 24 8.725 14.462 11.616 1.00 0.00 C ATOM 314 CD LYS A 24 8.418 15.547 12.635 1.00 0.00 C ATOM 315 CE LYS A 24 7.728 16.739 11.990 1.00 0.00 C ATOM 316 NZ LYS A 24 7.044 17.596 12.998 1.00 0.00 N ATOM 0 H LYS A 24 9.665 12.399 10.576 1.00 0.00 H new ATOM 0 HA LYS A 24 6.797 12.022 10.063 1.00 0.00 H new ATOM 0 HB2 LYS A 24 6.630 14.203 11.273 1.00 0.00 H new ATOM 0 HB3 LYS A 24 7.363 12.931 12.229 1.00 0.00 H new ATOM 0 HG2 LYS A 24 9.556 13.853 11.971 1.00 0.00 H new ATOM 0 HG3 LYS A 24 9.043 14.920 10.680 1.00 0.00 H new ATOM 0 HD2 LYS A 24 7.783 15.140 13.422 1.00 0.00 H new ATOM 0 HD3 LYS A 24 9.343 15.874 13.110 1.00 0.00 H new ATOM 0 HE2 LYS A 24 8.462 17.333 11.446 1.00 0.00 H new ATOM 0 HE3 LYS A 24 7.000 16.386 11.260 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 6.586 18.397 12.519 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 6.325 17.036 13.500 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 7.742 17.954 13.680 1.00 0.00 H new ATOM 330 N ASP A 25 8.774 14.169 8.540 1.00 0.00 N ATOM 331 CA ASP A 25 8.890 15.033 7.371 1.00 0.00 C ATOM 332 C ASP A 25 9.648 14.330 6.249 1.00 0.00 C ATOM 333 O ASP A 25 10.106 13.198 6.410 1.00 0.00 O ATOM 334 CB ASP A 25 9.597 16.337 7.742 1.00 0.00 C ATOM 335 CG ASP A 25 10.728 16.123 8.728 1.00 0.00 C ATOM 336 OD1 ASP A 25 11.431 15.097 8.611 1.00 0.00 O ATOM 337 OD2 ASP A 25 10.911 16.981 9.616 1.00 0.00 O ATOM 0 H ASP A 25 9.639 14.058 9.070 1.00 0.00 H new ATOM 0 HA ASP A 25 7.885 15.262 7.018 1.00 0.00 H new ATOM 0 HB2 ASP A 25 9.990 16.803 6.839 1.00 0.00 H new ATOM 0 HB3 ASP A 25 8.873 17.030 8.169 1.00 0.00 H new ATOM 342 N ASP A 26 9.776 15.007 5.114 1.00 0.00 N ATOM 343 CA ASP A 26 10.478 14.448 3.965 1.00 0.00 C ATOM 344 C ASP A 26 11.986 14.628 4.109 1.00 0.00 C ATOM 345 O ASP A 26 12.513 15.721 3.899 1.00 0.00 O ATOM 346 CB ASP A 26 9.995 15.108 2.673 1.00 0.00 C ATOM 347 CG ASP A 26 8.611 14.640 2.266 1.00 0.00 C ATOM 348 OD1 ASP A 26 7.763 14.449 3.162 1.00 0.00 O ATOM 349 OD2 ASP A 26 8.377 14.464 1.052 1.00 0.00 O ATOM 0 H ASP A 26 9.403 15.944 4.965 1.00 0.00 H new ATOM 0 HA ASP A 26 10.259 13.381 3.922 1.00 0.00 H new ATOM 0 HB2 ASP A 26 9.986 16.190 2.803 1.00 0.00 H new ATOM 0 HB3 ASP A 26 10.700 14.889 1.871 1.00 0.00 H new ATOM 354 N ASP A 27 12.674 13.550 4.469 1.00 0.00 N ATOM 355 CA ASP A 27 14.122 13.589 4.642 1.00 0.00 C ATOM 356 C ASP A 27 14.831 13.563 3.291 1.00 0.00 C ATOM 357 O ASP A 27 15.494 14.525 2.908 1.00 0.00 O ATOM 358 CB ASP A 27 14.586 12.412 5.499 1.00 0.00 C ATOM 359 CG ASP A 27 16.025 12.558 5.954 1.00 0.00 C ATOM 360 OD1 ASP A 27 16.929 12.113 5.216 1.00 0.00 O ATOM 361 OD2 ASP A 27 16.248 13.119 7.047 1.00 0.00 O ATOM 0 H ASP A 27 12.253 12.638 4.647 1.00 0.00 H new ATOM 0 HA ASP A 27 14.378 14.519 5.149 1.00 0.00 H new ATOM 0 HB2 ASP A 27 13.939 12.325 6.372 1.00 0.00 H new ATOM 0 HB3 ASP A 27 14.480 11.488 4.930 1.00 0.00 H new ATOM 366 N GLY A 28 14.687 12.452 2.575 1.00 0.00 N ATOM 367 CA GLY A 28 15.320 12.320 1.276 1.00 0.00 C ATOM 368 C GLY A 28 15.252 10.904 0.738 1.00 0.00 C ATOM 369 O GLY A 28 16.209 10.414 0.141 1.00 0.00 O ATOM 0 H GLY A 28 14.143 11.641 2.871 1.00 0.00 H new ATOM 0 HA2 GLY A 28 14.838 12.997 0.570 1.00 0.00 H new ATOM 0 HA3 GLY A 28 16.363 12.627 1.351 1.00 0.00 H new ATOM 373 N GLU A 29 14.117 10.246 0.953 1.00 0.00 N ATOM 374 CA GLU A 29 13.930 8.876 0.488 1.00 0.00 C ATOM 375 C GLU A 29 12.634 8.745 -0.309 1.00 0.00 C ATOM 376 O GLU A 29 11.803 9.653 -0.316 1.00 0.00 O ATOM 377 CB GLU A 29 13.913 7.909 1.673 1.00 0.00 C ATOM 378 CG GLU A 29 15.165 7.975 2.530 1.00 0.00 C ATOM 379 CD GLU A 29 15.384 6.713 3.342 1.00 0.00 C ATOM 380 OE1 GLU A 29 14.989 5.628 2.868 1.00 0.00 O ATOM 381 OE2 GLU A 29 15.949 6.811 4.451 1.00 0.00 O ATOM 0 H GLU A 29 13.314 10.638 1.445 1.00 0.00 H new ATOM 0 HA GLU A 29 14.766 8.623 -0.165 1.00 0.00 H new ATOM 0 HB2 GLU A 29 13.045 8.126 2.296 1.00 0.00 H new ATOM 0 HB3 GLU A 29 13.792 6.892 1.300 1.00 0.00 H new ATOM 0 HG2 GLU A 29 16.030 8.145 1.890 1.00 0.00 H new ATOM 0 HG3 GLU A 29 15.095 8.829 3.204 1.00 0.00 H new ATOM 388 N ARG A 30 12.471 7.608 -0.978 1.00 0.00 N ATOM 389 CA ARG A 30 11.279 7.358 -1.779 1.00 0.00 C ATOM 390 C ARG A 30 10.108 6.938 -0.895 1.00 0.00 C ATOM 391 O ARG A 30 10.268 6.131 0.021 1.00 0.00 O ATOM 392 CB ARG A 30 11.558 6.275 -2.823 1.00 0.00 C ATOM 393 CG ARG A 30 10.588 6.293 -3.993 1.00 0.00 C ATOM 394 CD ARG A 30 11.209 5.683 -5.240 1.00 0.00 C ATOM 395 NE ARG A 30 10.421 5.965 -6.437 1.00 0.00 N ATOM 396 CZ ARG A 30 10.760 5.552 -7.653 1.00 0.00 C ATOM 397 NH1 ARG A 30 11.865 4.843 -7.833 1.00 0.00 N ATOM 398 NH2 ARG A 30 9.991 5.848 -8.694 1.00 0.00 N ATOM 0 H ARG A 30 13.149 6.846 -0.981 1.00 0.00 H new ATOM 0 HA ARG A 30 11.013 8.284 -2.288 1.00 0.00 H new ATOM 0 HB2 ARG A 30 12.573 6.400 -3.201 1.00 0.00 H new ATOM 0 HB3 ARG A 30 11.515 5.298 -2.341 1.00 0.00 H new ATOM 0 HG2 ARG A 30 9.686 5.742 -3.728 1.00 0.00 H new ATOM 0 HG3 ARG A 30 10.285 7.319 -4.201 1.00 0.00 H new ATOM 0 HD2 ARG A 30 12.219 6.073 -5.370 1.00 0.00 H new ATOM 0 HD3 ARG A 30 11.298 4.604 -5.110 1.00 0.00 H new ATOM 0 HE ARG A 30 9.564 6.508 -6.334 1.00 0.00 H new ATOM 0 HH11 ARG A 30 12.459 4.613 -7.036 1.00 0.00 H new ATOM 0 HH12 ARG A 30 12.122 4.528 -8.768 1.00 0.00 H new ATOM 0 HH21 ARG A 30 9.139 6.393 -8.560 1.00 0.00 H new ATOM 0 HH22 ARG A 30 10.252 5.530 -9.628 1.00 0.00 H new ATOM 412 N MET A 31 8.933 7.491 -1.176 1.00 0.00 N ATOM 413 CA MET A 31 7.736 7.172 -0.406 1.00 0.00 C ATOM 414 C MET A 31 6.513 7.084 -1.315 1.00 0.00 C ATOM 415 O MET A 31 6.529 7.577 -2.443 1.00 0.00 O ATOM 416 CB MET A 31 7.505 8.227 0.678 1.00 0.00 C ATOM 417 CG MET A 31 8.672 8.374 1.640 1.00 0.00 C ATOM 418 SD MET A 31 8.172 9.030 3.244 1.00 0.00 S ATOM 419 CE MET A 31 8.982 10.628 3.223 1.00 0.00 C ATOM 0 H MET A 31 8.784 8.161 -1.930 1.00 0.00 H new ATOM 0 HA MET A 31 7.886 6.202 0.067 1.00 0.00 H new ATOM 0 HB2 MET A 31 7.313 9.189 0.203 1.00 0.00 H new ATOM 0 HB3 MET A 31 6.610 7.966 1.243 1.00 0.00 H new ATOM 0 HG2 MET A 31 9.146 7.403 1.781 1.00 0.00 H new ATOM 0 HG3 MET A 31 9.420 9.033 1.199 1.00 0.00 H new ATOM 0 HE1 MET A 31 8.933 11.074 4.217 1.00 0.00 H new ATOM 0 HE2 MET A 31 10.025 10.503 2.932 1.00 0.00 H new ATOM 0 HE3 MET A 31 8.481 11.280 2.508 1.00 0.00 H new ATOM 429 N LEU A 32 5.456 6.454 -0.816 1.00 0.00 N ATOM 430 CA LEU A 32 4.224 6.301 -1.583 1.00 0.00 C ATOM 431 C LEU A 32 3.006 6.320 -0.666 1.00 0.00 C ATOM 432 O LEU A 32 3.022 5.733 0.416 1.00 0.00 O ATOM 433 CB LEU A 32 4.256 4.997 -2.381 1.00 0.00 C ATOM 434 CG LEU A 32 3.991 3.717 -1.588 1.00 0.00 C ATOM 435 CD1 LEU A 32 3.627 2.575 -2.523 1.00 0.00 C ATOM 436 CD2 LEU A 32 5.203 3.352 -0.744 1.00 0.00 C ATOM 0 H LEU A 32 5.427 6.041 0.116 1.00 0.00 H new ATOM 0 HA LEU A 32 4.148 7.141 -2.274 1.00 0.00 H new ATOM 0 HB2 LEU A 32 3.517 5.065 -3.180 1.00 0.00 H new ATOM 0 HB3 LEU A 32 5.233 4.910 -2.857 1.00 0.00 H new ATOM 0 HG LEU A 32 3.148 3.895 -0.920 1.00 0.00 H new ATOM 0 HD11 LEU A 32 3.442 1.673 -1.940 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.729 2.836 -3.083 1.00 0.00 H new ATOM 0 HD13 LEU A 32 4.449 2.397 -3.217 1.00 0.00 H new ATOM 0 HD21 LEU A 32 4.996 2.438 -0.186 1.00 0.00 H new ATOM 0 HD22 LEU A 32 6.064 3.194 -1.393 1.00 0.00 H new ATOM 0 HD23 LEU A 32 5.418 4.162 -0.047 1.00 0.00 H new ATOM 448 N ALA A 33 1.949 6.995 -1.107 1.00 0.00 N ATOM 449 CA ALA A 33 0.721 7.086 -0.328 1.00 0.00 C ATOM 450 C ALA A 33 -0.024 5.755 -0.320 1.00 0.00 C ATOM 451 O ALA A 33 -0.008 5.017 -1.305 1.00 0.00 O ATOM 452 CB ALA A 33 -0.172 8.189 -0.876 1.00 0.00 C ATOM 0 H ALA A 33 1.919 7.487 -2.000 1.00 0.00 H new ATOM 0 HA ALA A 33 0.990 7.329 0.700 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -1.086 8.245 -0.284 1.00 0.00 H new ATOM 0 HB2 ALA A 33 0.354 9.142 -0.824 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -0.425 7.971 -1.914 1.00 0.00 H new ATOM 458 N CYS A 34 -0.676 5.454 0.798 1.00 0.00 N ATOM 459 CA CYS A 34 -1.426 4.211 0.935 1.00 0.00 C ATOM 460 C CYS A 34 -2.918 4.451 0.724 1.00 0.00 C ATOM 461 O CYS A 34 -3.583 5.067 1.557 1.00 0.00 O ATOM 462 CB CYS A 34 -1.188 3.597 2.316 1.00 0.00 C ATOM 463 SG CYS A 34 -2.531 2.507 2.887 1.00 0.00 S ATOM 0 H CYS A 34 -0.700 6.054 1.623 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.075 3.517 0.171 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.258 3.029 2.294 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.054 4.400 3.041 1.00 0.00 H new ATOM 468 N ASP A 35 -3.438 3.959 -0.395 1.00 0.00 N ATOM 469 CA ASP A 35 -4.851 4.117 -0.716 1.00 0.00 C ATOM 470 C ASP A 35 -5.723 3.790 0.492 1.00 0.00 C ATOM 471 O ASP A 35 -6.775 4.395 0.693 1.00 0.00 O ATOM 472 CB ASP A 35 -5.233 3.219 -1.894 1.00 0.00 C ATOM 473 CG ASP A 35 -6.722 3.237 -2.178 1.00 0.00 C ATOM 474 OD1 ASP A 35 -7.500 2.832 -1.290 1.00 0.00 O ATOM 475 OD2 ASP A 35 -7.109 3.657 -3.289 1.00 0.00 O ATOM 0 H ASP A 35 -2.901 3.447 -1.095 1.00 0.00 H new ATOM 0 HA ASP A 35 -5.020 5.158 -0.993 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -4.693 3.543 -2.784 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -4.919 2.197 -1.684 1.00 0.00 H new ATOM 480 N GLY A 36 -5.278 2.828 1.294 1.00 0.00 N ATOM 481 CA GLY A 36 -6.030 2.437 2.472 1.00 0.00 C ATOM 482 C GLY A 36 -6.379 3.617 3.356 1.00 0.00 C ATOM 483 O GLY A 36 -7.539 4.025 3.431 1.00 0.00 O ATOM 0 H GLY A 36 -4.410 2.312 1.149 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -6.947 1.935 2.164 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -5.449 1.716 3.047 1.00 0.00 H new ATOM 487 N CYS A 37 -5.374 4.168 4.029 1.00 0.00 N ATOM 488 CA CYS A 37 -5.580 5.308 4.914 1.00 0.00 C ATOM 489 C CYS A 37 -5.245 6.616 4.204 1.00 0.00 C ATOM 490 O CYS A 37 -6.041 7.554 4.198 1.00 0.00 O ATOM 491 CB CYS A 37 -4.723 5.164 6.173 1.00 0.00 C ATOM 492 SG CYS A 37 -3.006 4.648 5.848 1.00 0.00 S ATOM 0 H CYS A 37 -4.408 3.843 3.978 1.00 0.00 H new ATOM 0 HA CYS A 37 -6.632 5.329 5.199 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -4.711 6.117 6.702 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -5.190 4.437 6.837 1.00 0.00 H new ATOM 497 N GLY A 38 -4.059 6.671 3.604 1.00 0.00 N ATOM 498 CA GLY A 38 -3.638 7.867 2.899 1.00 0.00 C ATOM 499 C GLY A 38 -2.350 8.444 3.452 1.00 0.00 C ATOM 500 O GLY A 38 -2.217 9.659 3.594 1.00 0.00 O ATOM 0 H GLY A 38 -3.382 5.908 3.594 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -3.504 7.634 1.843 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -4.425 8.618 2.962 1.00 0.00 H new ATOM 504 N VAL A 39 -1.400 7.570 3.767 1.00 0.00 N ATOM 505 CA VAL A 39 -0.116 7.999 4.308 1.00 0.00 C ATOM 506 C VAL A 39 1.027 7.637 3.366 1.00 0.00 C ATOM 507 O VAL A 39 1.059 6.542 2.805 1.00 0.00 O ATOM 508 CB VAL A 39 0.151 7.367 5.687 1.00 0.00 C ATOM 509 CG1 VAL A 39 1.443 7.907 6.282 1.00 0.00 C ATOM 510 CG2 VAL A 39 -1.022 7.616 6.623 1.00 0.00 C ATOM 0 H VAL A 39 -1.495 6.560 3.657 1.00 0.00 H new ATOM 0 HA VAL A 39 -0.165 9.083 4.416 1.00 0.00 H new ATOM 0 HB VAL A 39 0.261 6.290 5.558 1.00 0.00 H new ATOM 0 HG11 VAL A 39 1.614 7.449 7.256 1.00 0.00 H new ATOM 0 HG12 VAL A 39 2.275 7.672 5.619 1.00 0.00 H new ATOM 0 HG13 VAL A 39 1.366 8.988 6.398 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -0.816 7.163 7.593 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -1.167 8.689 6.748 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -1.925 7.175 6.200 1.00 0.00 H new ATOM 520 N TRP A 40 1.962 8.564 3.197 1.00 0.00 N ATOM 521 CA TRP A 40 3.108 8.343 2.322 1.00 0.00 C ATOM 522 C TRP A 40 4.211 7.584 3.051 1.00 0.00 C ATOM 523 O TRP A 40 5.091 8.188 3.667 1.00 0.00 O ATOM 524 CB TRP A 40 3.646 9.678 1.805 1.00 0.00 C ATOM 525 CG TRP A 40 2.762 10.317 0.777 1.00 0.00 C ATOM 526 CD1 TRP A 40 1.485 10.764 0.959 1.00 0.00 C ATOM 527 CD2 TRP A 40 3.089 10.578 -0.592 1.00 0.00 C ATOM 528 NE1 TRP A 40 0.998 11.287 -0.215 1.00 0.00 N ATOM 529 CE2 TRP A 40 1.963 11.185 -1.181 1.00 0.00 C ATOM 530 CE3 TRP A 40 4.224 10.359 -1.378 1.00 0.00 C ATOM 531 CZ2 TRP A 40 1.942 11.574 -2.518 1.00 0.00 C ATOM 532 CZ3 TRP A 40 4.201 10.745 -2.704 1.00 0.00 C ATOM 533 CH2 TRP A 40 3.067 11.348 -3.263 1.00 0.00 C ATOM 0 H TRP A 40 1.950 9.476 3.654 1.00 0.00 H new ATOM 0 HA TRP A 40 2.777 7.741 1.476 1.00 0.00 H new ATOM 0 HB2 TRP A 40 3.768 10.362 2.645 1.00 0.00 H new ATOM 0 HB3 TRP A 40 4.636 9.521 1.376 1.00 0.00 H new ATOM 0 HD1 TRP A 40 0.938 10.714 1.889 1.00 0.00 H new ATOM 0 HE1 TRP A 40 0.069 11.686 -0.345 1.00 0.00 H new ATOM 0 HE3 TRP A 40 5.104 9.896 -0.956 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 1.068 12.038 -2.952 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 5.072 10.579 -3.320 1.00 0.00 H new ATOM 0 HH2 TRP A 40 3.081 11.640 -4.303 1.00 0.00 H new ATOM 544 N HIS A 41 4.160 6.258 2.978 1.00 0.00 N ATOM 545 CA HIS A 41 5.156 5.417 3.632 1.00 0.00 C ATOM 546 C HIS A 41 6.327 5.134 2.695 1.00 0.00 C ATOM 547 O HIS A 41 6.155 5.051 1.478 1.00 0.00 O ATOM 548 CB HIS A 41 4.524 4.102 4.089 1.00 0.00 C ATOM 549 CG HIS A 41 3.751 4.221 5.365 1.00 0.00 C ATOM 550 ND1 HIS A 41 3.798 3.272 6.365 1.00 0.00 N ATOM 551 CD2 HIS A 41 2.908 5.186 5.804 1.00 0.00 C ATOM 552 CE1 HIS A 41 3.017 3.648 7.362 1.00 0.00 C ATOM 553 NE2 HIS A 41 2.466 4.806 7.047 1.00 0.00 N ATOM 0 H HIS A 41 3.439 5.743 2.472 1.00 0.00 H new ATOM 0 HA HIS A 41 5.532 5.952 4.504 1.00 0.00 H new ATOM 0 HB2 HIS A 41 3.861 3.735 3.305 1.00 0.00 H new ATOM 0 HB3 HIS A 41 5.309 3.357 4.217 1.00 0.00 H new ATOM 0 HD1 HIS A 41 4.349 2.414 6.339 1.00 0.00 H new ATOM 0 HD2 HIS A 41 2.634 6.087 5.275 1.00 0.00 H new ATOM 0 HE1 HIS A 41 2.856 3.101 8.279 1.00 0.00 H new ATOM 562 N HIS A 42 7.516 4.987 3.270 1.00 0.00 N ATOM 563 CA HIS A 42 8.716 4.714 2.486 1.00 0.00 C ATOM 564 C HIS A 42 8.653 3.321 1.865 1.00 0.00 C ATOM 565 O HIS A 42 8.371 2.337 2.549 1.00 0.00 O ATOM 566 CB HIS A 42 9.963 4.839 3.361 1.00 0.00 C ATOM 567 CG HIS A 42 9.865 5.923 4.390 1.00 0.00 C ATOM 568 ND1 HIS A 42 9.219 5.759 5.598 1.00 0.00 N ATOM 569 CD2 HIS A 42 10.338 7.192 4.388 1.00 0.00 C ATOM 570 CE1 HIS A 42 9.298 6.880 6.292 1.00 0.00 C ATOM 571 NE2 HIS A 42 9.972 7.765 5.581 1.00 0.00 N ATOM 0 H HIS A 42 7.675 5.052 4.275 1.00 0.00 H new ATOM 0 HA HIS A 42 8.771 5.449 1.683 1.00 0.00 H new ATOM 0 HB2 HIS A 42 10.142 3.888 3.863 1.00 0.00 H new ATOM 0 HB3 HIS A 42 10.826 5.031 2.724 1.00 0.00 H new ATOM 0 HD1 HIS A 42 8.753 4.906 5.907 1.00 0.00 H new ATOM 0 HD2 HIS A 42 10.899 7.665 3.596 1.00 0.00 H new ATOM 0 HE1 HIS A 42 8.882 7.045 7.275 1.00 0.00 H new ATOM 579 N THR A 43 8.918 3.246 0.565 1.00 0.00 N ATOM 580 CA THR A 43 8.891 1.975 -0.148 1.00 0.00 C ATOM 581 C THR A 43 9.751 0.931 0.555 1.00 0.00 C ATOM 582 O THR A 43 9.283 -0.164 0.868 1.00 0.00 O ATOM 583 CB THR A 43 9.381 2.134 -1.600 1.00 0.00 C ATOM 584 OG1 THR A 43 10.595 2.893 -1.626 1.00 0.00 O ATOM 585 CG2 THR A 43 8.327 2.822 -2.454 1.00 0.00 C ATOM 0 H THR A 43 9.154 4.051 -0.016 1.00 0.00 H new ATOM 0 HA THR A 43 7.854 1.641 -0.157 1.00 0.00 H new ATOM 0 HB THR A 43 9.565 1.141 -2.010 1.00 0.00 H new ATOM 0 HG1 THR A 43 10.901 2.988 -2.552 1.00 0.00 H new ATOM 0 HG21 THR A 43 8.695 2.923 -3.475 1.00 0.00 H new ATOM 0 HG22 THR A 43 7.414 2.227 -2.455 1.00 0.00 H new ATOM 0 HG23 THR A 43 8.115 3.810 -2.045 1.00 0.00 H new ATOM 593 N ARG A 44 11.010 1.277 0.801 1.00 0.00 N ATOM 594 CA ARG A 44 11.936 0.369 1.467 1.00 0.00 C ATOM 595 C ARG A 44 11.454 0.040 2.878 1.00 0.00 C ATOM 596 O ARG A 44 11.552 -1.101 3.328 1.00 0.00 O ATOM 597 CB ARG A 44 13.335 0.984 1.525 1.00 0.00 C ATOM 598 CG ARG A 44 13.419 2.225 2.399 1.00 0.00 C ATOM 599 CD ARG A 44 13.778 1.872 3.834 1.00 0.00 C ATOM 600 NE ARG A 44 15.162 1.423 3.957 1.00 0.00 N ATOM 601 CZ ARG A 44 15.619 0.726 4.991 1.00 0.00 C ATOM 602 NH1 ARG A 44 14.806 0.399 5.987 1.00 0.00 N ATOM 603 NH2 ARG A 44 16.892 0.353 5.032 1.00 0.00 N ATOM 0 H ARG A 44 11.412 2.180 0.549 1.00 0.00 H new ATOM 0 HA ARG A 44 11.977 -0.555 0.890 1.00 0.00 H new ATOM 0 HB2 ARG A 44 14.035 0.238 1.900 1.00 0.00 H new ATOM 0 HB3 ARG A 44 13.652 1.240 0.514 1.00 0.00 H new ATOM 0 HG2 ARG A 44 14.166 2.907 1.993 1.00 0.00 H new ATOM 0 HG3 ARG A 44 12.464 2.750 2.380 1.00 0.00 H new ATOM 0 HD2 ARG A 44 13.621 2.742 4.471 1.00 0.00 H new ATOM 0 HD3 ARG A 44 13.110 1.089 4.193 1.00 0.00 H new ATOM 0 HE ARG A 44 15.813 1.657 3.208 1.00 0.00 H new ATOM 0 HH11 ARG A 44 13.827 0.683 5.960 1.00 0.00 H new ATOM 0 HH12 ARG A 44 15.160 -0.136 6.780 1.00 0.00 H new ATOM 0 HH21 ARG A 44 17.521 0.602 4.269 1.00 0.00 H new ATOM 0 HH22 ARG A 44 17.241 -0.182 5.827 1.00 0.00 H new ATOM 617 N CYS A 45 10.935 1.049 3.570 1.00 0.00 N ATOM 618 CA CYS A 45 10.440 0.869 4.929 1.00 0.00 C ATOM 619 C CYS A 45 9.287 -0.131 4.960 1.00 0.00 C ATOM 620 O CYS A 45 9.178 -0.939 5.883 1.00 0.00 O ATOM 621 CB CYS A 45 9.983 2.209 5.509 1.00 0.00 C ATOM 622 SG CYS A 45 9.485 2.130 7.260 1.00 0.00 S ATOM 0 H CYS A 45 10.847 2.000 3.211 1.00 0.00 H new ATOM 0 HA CYS A 45 11.255 0.476 5.537 1.00 0.00 H new ATOM 0 HB2 CYS A 45 10.791 2.933 5.404 1.00 0.00 H new ATOM 0 HB3 CYS A 45 9.144 2.581 4.920 1.00 0.00 H new ATOM 627 N ILE A 46 8.431 -0.070 3.946 1.00 0.00 N ATOM 628 CA ILE A 46 7.288 -0.970 3.856 1.00 0.00 C ATOM 629 C ILE A 46 7.706 -2.338 3.327 1.00 0.00 C ATOM 630 O ILE A 46 7.149 -3.363 3.716 1.00 0.00 O ATOM 631 CB ILE A 46 6.188 -0.394 2.946 1.00 0.00 C ATOM 632 CG1 ILE A 46 6.725 -0.186 1.529 1.00 0.00 C ATOM 633 CG2 ILE A 46 5.660 0.914 3.516 1.00 0.00 C ATOM 634 CD1 ILE A 46 5.640 0.029 0.497 1.00 0.00 C ATOM 0 H ILE A 46 8.507 0.593 3.175 1.00 0.00 H new ATOM 0 HA ILE A 46 6.892 -1.079 4.866 1.00 0.00 H new ATOM 0 HB ILE A 46 5.364 -1.106 2.901 1.00 0.00 H new ATOM 0 HG12 ILE A 46 7.394 0.674 1.525 1.00 0.00 H new ATOM 0 HG13 ILE A 46 7.320 -1.054 1.244 1.00 0.00 H new ATOM 0 HG21 ILE A 46 4.883 1.309 2.861 1.00 0.00 H new ATOM 0 HG22 ILE A 46 5.244 0.737 4.508 1.00 0.00 H new ATOM 0 HG23 ILE A 46 6.475 1.635 3.588 1.00 0.00 H new ATOM 0 HD11 ILE A 46 6.094 0.170 -0.484 1.00 0.00 H new ATOM 0 HD12 ILE A 46 4.984 -0.841 0.472 1.00 0.00 H new ATOM 0 HD13 ILE A 46 5.059 0.914 0.758 1.00 0.00 H new ATOM 646 N GLY A 47 8.694 -2.345 2.436 1.00 0.00 N ATOM 647 CA GLY A 47 9.171 -3.592 1.868 1.00 0.00 C ATOM 648 C GLY A 47 9.230 -3.555 0.354 1.00 0.00 C ATOM 649 O GLY A 47 8.641 -4.402 -0.317 1.00 0.00 O ATOM 0 H GLY A 47 9.172 -1.510 2.098 1.00 0.00 H new ATOM 0 HA2 GLY A 47 10.164 -3.811 2.262 1.00 0.00 H new ATOM 0 HA3 GLY A 47 8.517 -4.405 2.183 1.00 0.00 H new ATOM 653 N ILE A 48 9.941 -2.571 -0.185 1.00 0.00 N ATOM 654 CA ILE A 48 10.074 -2.427 -1.629 1.00 0.00 C ATOM 655 C ILE A 48 11.363 -1.698 -1.993 1.00 0.00 C ATOM 656 O ILE A 48 11.485 -0.491 -1.786 1.00 0.00 O ATOM 657 CB ILE A 48 8.879 -1.664 -2.231 1.00 0.00 C ATOM 658 CG1 ILE A 48 7.575 -2.415 -1.953 1.00 0.00 C ATOM 659 CG2 ILE A 48 9.075 -1.468 -3.727 1.00 0.00 C ATOM 660 CD1 ILE A 48 6.437 -2.005 -2.861 1.00 0.00 C ATOM 0 H ILE A 48 10.434 -1.861 0.357 1.00 0.00 H new ATOM 0 HA ILE A 48 10.099 -3.434 -2.045 1.00 0.00 H new ATOM 0 HB ILE A 48 8.819 -0.683 -1.761 1.00 0.00 H new ATOM 0 HG12 ILE A 48 7.751 -3.485 -2.064 1.00 0.00 H new ATOM 0 HG13 ILE A 48 7.282 -2.246 -0.917 1.00 0.00 H new ATOM 0 HG21 ILE A 48 8.222 -0.927 -4.138 1.00 0.00 H new ATOM 0 HG22 ILE A 48 9.986 -0.896 -3.903 1.00 0.00 H new ATOM 0 HG23 ILE A 48 9.157 -2.440 -4.214 1.00 0.00 H new ATOM 0 HD11 ILE A 48 5.545 -2.578 -2.607 1.00 0.00 H new ATOM 0 HD12 ILE A 48 6.234 -0.942 -2.733 1.00 0.00 H new ATOM 0 HD13 ILE A 48 6.711 -2.200 -3.898 1.00 0.00 H new ATOM 672 N ASN A 49 12.323 -2.439 -2.537 1.00 0.00 N ATOM 673 CA ASN A 49 13.603 -1.863 -2.931 1.00 0.00 C ATOM 674 C ASN A 49 13.443 -0.969 -4.158 1.00 0.00 C ATOM 675 O ASN A 49 12.390 -0.953 -4.793 1.00 0.00 O ATOM 676 CB ASN A 49 14.616 -2.971 -3.223 1.00 0.00 C ATOM 677 CG ASN A 49 15.314 -3.461 -1.969 1.00 0.00 C ATOM 678 OD1 ASN A 49 15.221 -4.636 -1.612 1.00 0.00 O ATOM 679 ND2 ASN A 49 16.017 -2.560 -1.293 1.00 0.00 N ATOM 0 H ASN A 49 12.238 -3.440 -2.715 1.00 0.00 H new ATOM 0 HA ASN A 49 13.969 -1.254 -2.104 1.00 0.00 H new ATOM 0 HB2 ASN A 49 14.108 -3.807 -3.703 1.00 0.00 H new ATOM 0 HB3 ASN A 49 15.360 -2.603 -3.929 1.00 0.00 H new ATOM 0 HD21 ASN A 49 16.508 -2.831 -0.441 1.00 0.00 H new ATOM 0 HD22 ASN A 49 16.066 -1.597 -1.626 1.00 0.00 H new ATOM 686 N ASN A 50 14.496 -0.228 -4.484 1.00 0.00 N ATOM 687 CA ASN A 50 14.473 0.668 -5.635 1.00 0.00 C ATOM 688 C ASN A 50 14.753 -0.096 -6.925 1.00 0.00 C ATOM 689 O ASN A 50 15.550 0.340 -7.756 1.00 0.00 O ATOM 690 CB ASN A 50 15.502 1.786 -5.457 1.00 0.00 C ATOM 691 CG ASN A 50 15.096 3.064 -6.167 1.00 0.00 C ATOM 692 OD1 ASN A 50 14.856 4.090 -5.531 1.00 0.00 O ATOM 693 ND2 ASN A 50 15.018 3.005 -7.491 1.00 0.00 N ATOM 0 H ASN A 50 15.376 -0.230 -3.968 1.00 0.00 H new ATOM 0 HA ASN A 50 13.478 1.107 -5.703 1.00 0.00 H new ATOM 0 HB2 ASN A 50 15.633 1.990 -4.394 1.00 0.00 H new ATOM 0 HB3 ASN A 50 16.467 1.452 -5.839 1.00 0.00 H new ATOM 0 HD21 ASN A 50 14.750 3.833 -8.023 1.00 0.00 H new ATOM 0 HD22 ASN A 50 15.226 2.132 -7.976 1.00 0.00 H new ATOM 700 N ALA A 51 14.092 -1.237 -7.086 1.00 0.00 N ATOM 701 CA ALA A 51 14.267 -2.061 -8.276 1.00 0.00 C ATOM 702 C ALA A 51 12.921 -2.454 -8.875 1.00 0.00 C ATOM 703 O ALA A 51 12.744 -2.437 -10.093 1.00 0.00 O ATOM 704 CB ALA A 51 15.082 -3.302 -7.944 1.00 0.00 C ATOM 0 H ALA A 51 13.430 -1.612 -6.407 1.00 0.00 H new ATOM 0 HA ALA A 51 14.807 -1.473 -9.018 1.00 0.00 H new ATOM 0 HB1 ALA A 51 15.205 -3.908 -8.842 1.00 0.00 H new ATOM 0 HB2 ALA A 51 16.062 -3.005 -7.570 1.00 0.00 H new ATOM 0 HB3 ALA A 51 14.564 -3.884 -7.182 1.00 0.00 H new ATOM 710 N ASP A 52 11.976 -2.809 -8.011 1.00 0.00 N ATOM 711 CA ASP A 52 10.645 -3.206 -8.455 1.00 0.00 C ATOM 712 C ASP A 52 9.708 -2.004 -8.508 1.00 0.00 C ATOM 713 O ASP A 52 9.594 -1.250 -7.542 1.00 0.00 O ATOM 714 CB ASP A 52 10.071 -4.275 -7.524 1.00 0.00 C ATOM 715 CG ASP A 52 10.802 -5.598 -7.641 1.00 0.00 C ATOM 716 OD1 ASP A 52 12.043 -5.579 -7.780 1.00 0.00 O ATOM 717 OD2 ASP A 52 10.134 -6.652 -7.594 1.00 0.00 O ATOM 0 H ASP A 52 12.107 -2.830 -7.000 1.00 0.00 H new ATOM 0 HA ASP A 52 10.733 -3.619 -9.460 1.00 0.00 H new ATOM 0 HB2 ASP A 52 10.126 -3.923 -6.494 1.00 0.00 H new ATOM 0 HB3 ASP A 52 9.016 -4.425 -7.754 1.00 0.00 H new ATOM 722 N ALA A 53 9.040 -1.830 -9.644 1.00 0.00 N ATOM 723 CA ALA A 53 8.112 -0.720 -9.822 1.00 0.00 C ATOM 724 C ALA A 53 7.138 -0.625 -8.652 1.00 0.00 C ATOM 725 O ALA A 53 7.064 -1.528 -7.818 1.00 0.00 O ATOM 726 CB ALA A 53 7.353 -0.872 -11.132 1.00 0.00 C ATOM 0 H ALA A 53 9.124 -2.444 -10.454 1.00 0.00 H new ATOM 0 HA ALA A 53 8.691 0.203 -9.855 1.00 0.00 H new ATOM 0 HB1 ALA A 53 6.664 -0.036 -11.252 1.00 0.00 H new ATOM 0 HB2 ALA A 53 8.059 -0.882 -11.962 1.00 0.00 H new ATOM 0 HB3 ALA A 53 6.792 -1.806 -11.121 1.00 0.00 H new ATOM 732 N LEU A 54 6.393 0.474 -8.597 1.00 0.00 N ATOM 733 CA LEU A 54 5.424 0.687 -7.528 1.00 0.00 C ATOM 734 C LEU A 54 4.110 -0.025 -7.834 1.00 0.00 C ATOM 735 O LEU A 54 3.578 0.050 -8.942 1.00 0.00 O ATOM 736 CB LEU A 54 5.172 2.184 -7.332 1.00 0.00 C ATOM 737 CG LEU A 54 6.365 3.007 -6.845 1.00 0.00 C ATOM 738 CD1 LEU A 54 6.133 4.487 -7.103 1.00 0.00 C ATOM 739 CD2 LEU A 54 6.618 2.754 -5.366 1.00 0.00 C ATOM 0 H LEU A 54 6.442 1.230 -9.280 1.00 0.00 H new ATOM 0 HA LEU A 54 5.836 0.270 -6.609 1.00 0.00 H new ATOM 0 HB2 LEU A 54 4.830 2.602 -8.279 1.00 0.00 H new ATOM 0 HB3 LEU A 54 4.357 2.305 -6.618 1.00 0.00 H new ATOM 0 HG LEU A 54 7.249 2.697 -7.403 1.00 0.00 H new ATOM 0 HD11 LEU A 54 6.992 5.057 -6.750 1.00 0.00 H new ATOM 0 HD12 LEU A 54 6.001 4.654 -8.172 1.00 0.00 H new ATOM 0 HD13 LEU A 54 5.239 4.813 -6.572 1.00 0.00 H new ATOM 0 HD21 LEU A 54 7.470 3.348 -5.036 1.00 0.00 H new ATOM 0 HD22 LEU A 54 5.735 3.036 -4.792 1.00 0.00 H new ATOM 0 HD23 LEU A 54 6.830 1.696 -5.209 1.00 0.00 H new ATOM 751 N PRO A 55 3.572 -0.731 -6.829 1.00 0.00 N ATOM 752 CA PRO A 55 2.312 -1.468 -6.966 1.00 0.00 C ATOM 753 C PRO A 55 1.108 -0.541 -7.089 1.00 0.00 C ATOM 754 O PRO A 55 0.970 0.418 -6.329 1.00 0.00 O ATOM 755 CB PRO A 55 2.232 -2.278 -5.669 1.00 0.00 C ATOM 756 CG PRO A 55 3.045 -1.505 -4.689 1.00 0.00 C ATOM 757 CD PRO A 55 4.151 -0.864 -5.482 1.00 0.00 C ATOM 0 HA PRO A 55 2.294 -2.079 -7.869 1.00 0.00 H new ATOM 0 HB2 PRO A 55 1.201 -2.384 -5.332 1.00 0.00 H new ATOM 0 HB3 PRO A 55 2.628 -3.284 -5.806 1.00 0.00 H new ATOM 0 HG2 PRO A 55 2.438 -0.752 -4.187 1.00 0.00 H new ATOM 0 HG3 PRO A 55 3.448 -2.158 -3.915 1.00 0.00 H new ATOM 0 HD2 PRO A 55 4.433 0.104 -5.068 1.00 0.00 H new ATOM 0 HD3 PRO A 55 5.050 -1.481 -5.490 1.00 0.00 H new ATOM 765 N SER A 56 0.238 -0.832 -8.051 1.00 0.00 N ATOM 766 CA SER A 56 -0.953 -0.022 -8.276 1.00 0.00 C ATOM 767 C SER A 56 -1.621 0.341 -6.953 1.00 0.00 C ATOM 768 O SER A 56 -2.052 1.477 -6.752 1.00 0.00 O ATOM 769 CB SER A 56 -1.943 -0.769 -9.171 1.00 0.00 C ATOM 770 OG SER A 56 -2.879 0.122 -9.752 1.00 0.00 O ATOM 0 H SER A 56 0.336 -1.623 -8.687 1.00 0.00 H new ATOM 0 HA SER A 56 -0.647 0.898 -8.774 1.00 0.00 H new ATOM 0 HB2 SER A 56 -1.402 -1.296 -9.957 1.00 0.00 H new ATOM 0 HB3 SER A 56 -2.469 -1.523 -8.586 1.00 0.00 H new ATOM 0 HG SER A 56 -3.499 -0.380 -10.321 1.00 0.00 H new ATOM 776 N LYS A 57 -1.702 -0.632 -6.052 1.00 0.00 N ATOM 777 CA LYS A 57 -2.316 -0.418 -4.747 1.00 0.00 C ATOM 778 C LYS A 57 -1.339 -0.756 -3.625 1.00 0.00 C ATOM 779 O LYS A 57 -0.662 -1.783 -3.667 1.00 0.00 O ATOM 780 CB LYS A 57 -3.581 -1.267 -4.610 1.00 0.00 C ATOM 781 CG LYS A 57 -4.753 -0.749 -5.426 1.00 0.00 C ATOM 782 CD LYS A 57 -5.460 0.398 -4.723 1.00 0.00 C ATOM 783 CE LYS A 57 -6.362 -0.105 -3.606 1.00 0.00 C ATOM 784 NZ LYS A 57 -7.558 -0.817 -4.138 1.00 0.00 N ATOM 0 H LYS A 57 -1.350 -1.577 -6.202 1.00 0.00 H new ATOM 0 HA LYS A 57 -2.584 0.636 -4.667 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -3.358 -2.288 -4.918 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -3.870 -1.307 -3.560 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -4.399 -0.416 -6.402 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -5.460 -1.559 -5.603 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -4.721 1.086 -4.313 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -6.052 0.960 -5.446 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -5.798 -0.776 -2.958 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -6.683 0.736 -2.992 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -8.279 -0.890 -3.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -7.947 -0.288 -4.945 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -7.284 -1.771 -4.449 1.00 0.00 H new ATOM 798 N PHE A 58 -1.274 0.113 -2.621 1.00 0.00 N ATOM 799 CA PHE A 58 -0.381 -0.095 -1.487 1.00 0.00 C ATOM 800 C PHE A 58 -1.124 0.094 -0.168 1.00 0.00 C ATOM 801 O PHE A 58 -1.250 1.213 0.331 1.00 0.00 O ATOM 802 CB PHE A 58 0.805 0.869 -1.561 1.00 0.00 C ATOM 803 CG PHE A 58 1.420 1.166 -0.224 1.00 0.00 C ATOM 804 CD1 PHE A 58 1.956 0.148 0.548 1.00 0.00 C ATOM 805 CD2 PHE A 58 1.464 2.463 0.261 1.00 0.00 C ATOM 806 CE1 PHE A 58 2.522 0.418 1.780 1.00 0.00 C ATOM 807 CE2 PHE A 58 2.029 2.740 1.492 1.00 0.00 C ATOM 808 CZ PHE A 58 2.560 1.716 2.252 1.00 0.00 C ATOM 0 H PHE A 58 -1.829 0.967 -2.570 1.00 0.00 H new ATOM 0 HA PHE A 58 -0.011 -1.119 -1.531 1.00 0.00 H new ATOM 0 HB2 PHE A 58 1.566 0.446 -2.216 1.00 0.00 H new ATOM 0 HB3 PHE A 58 0.476 1.803 -2.016 1.00 0.00 H new ATOM 0 HD1 PHE A 58 1.931 -0.868 0.183 1.00 0.00 H new ATOM 0 HD2 PHE A 58 1.052 3.268 -0.330 1.00 0.00 H new ATOM 0 HE1 PHE A 58 2.934 -0.385 2.373 1.00 0.00 H new ATOM 0 HE2 PHE A 58 2.055 3.755 1.859 1.00 0.00 H new ATOM 0 HZ PHE A 58 3.004 1.930 3.213 1.00 0.00 H new ATOM 818 N LEU A 59 -1.614 -1.006 0.391 1.00 0.00 N ATOM 819 CA LEU A 59 -2.346 -0.963 1.652 1.00 0.00 C ATOM 820 C LEU A 59 -1.463 -1.421 2.809 1.00 0.00 C ATOM 821 O LEU A 59 -1.249 -2.618 3.005 1.00 0.00 O ATOM 822 CB LEU A 59 -3.595 -1.842 1.570 1.00 0.00 C ATOM 823 CG LEU A 59 -4.605 -1.473 0.483 1.00 0.00 C ATOM 824 CD1 LEU A 59 -5.409 -2.694 0.064 1.00 0.00 C ATOM 825 CD2 LEU A 59 -5.528 -0.364 0.966 1.00 0.00 C ATOM 0 H LEU A 59 -1.518 -1.939 -0.009 1.00 0.00 H new ATOM 0 HA LEU A 59 -2.647 0.069 1.834 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -3.279 -2.873 1.410 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -4.102 -1.810 2.535 1.00 0.00 H new ATOM 0 HG LEU A 59 -4.057 -1.109 -0.386 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -6.122 -2.412 -0.710 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -4.735 -3.458 -0.325 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -5.946 -3.089 0.926 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -6.240 -0.115 0.179 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -6.068 -0.700 1.851 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -4.938 0.518 1.214 1.00 0.00 H new ATOM 837 N CYS A 60 -0.955 -0.461 3.575 1.00 0.00 N ATOM 838 CA CYS A 60 -0.098 -0.764 4.714 1.00 0.00 C ATOM 839 C CYS A 60 -0.679 -1.905 5.544 1.00 0.00 C ATOM 840 O CYS A 60 -1.897 -2.056 5.645 1.00 0.00 O ATOM 841 CB CYS A 60 0.082 0.478 5.589 1.00 0.00 C ATOM 842 SG CYS A 60 -1.438 1.015 6.437 1.00 0.00 S ATOM 0 H CYS A 60 -1.123 0.534 3.427 1.00 0.00 H new ATOM 0 HA CYS A 60 0.874 -1.075 4.332 1.00 0.00 H new ATOM 0 HB2 CYS A 60 0.850 0.275 6.336 1.00 0.00 H new ATOM 0 HB3 CYS A 60 0.448 1.296 4.969 1.00 0.00 H new ATOM 847 N PHE A 61 0.200 -2.705 6.138 1.00 0.00 N ATOM 848 CA PHE A 61 -0.225 -3.833 6.959 1.00 0.00 C ATOM 849 C PHE A 61 -1.523 -3.511 7.695 1.00 0.00 C ATOM 850 O PHE A 61 -2.566 -4.107 7.425 1.00 0.00 O ATOM 851 CB PHE A 61 0.868 -4.199 7.965 1.00 0.00 C ATOM 852 CG PHE A 61 2.171 -4.581 7.323 1.00 0.00 C ATOM 853 CD1 PHE A 61 2.399 -5.885 6.911 1.00 0.00 C ATOM 854 CD2 PHE A 61 3.166 -3.637 7.130 1.00 0.00 C ATOM 855 CE1 PHE A 61 3.598 -6.239 6.321 1.00 0.00 C ATOM 856 CE2 PHE A 61 4.366 -3.986 6.539 1.00 0.00 C ATOM 857 CZ PHE A 61 4.582 -5.288 6.133 1.00 0.00 C ATOM 0 H PHE A 61 1.211 -2.593 6.066 1.00 0.00 H new ATOM 0 HA PHE A 61 -0.402 -4.683 6.301 1.00 0.00 H new ATOM 0 HB2 PHE A 61 1.035 -3.353 8.632 1.00 0.00 H new ATOM 0 HB3 PHE A 61 0.520 -5.027 8.582 1.00 0.00 H new ATOM 0 HD1 PHE A 61 1.632 -6.632 7.052 1.00 0.00 H new ATOM 0 HD2 PHE A 61 3.003 -2.617 7.445 1.00 0.00 H new ATOM 0 HE1 PHE A 61 3.765 -7.259 6.007 1.00 0.00 H new ATOM 0 HE2 PHE A 61 5.134 -3.241 6.395 1.00 0.00 H new ATOM 0 HZ PHE A 61 5.518 -5.562 5.670 1.00 0.00 H new ATOM 867 N ARG A 62 -1.449 -2.566 8.626 1.00 0.00 N ATOM 868 CA ARG A 62 -2.616 -2.166 9.403 1.00 0.00 C ATOM 869 C ARG A 62 -3.876 -2.191 8.543 1.00 0.00 C ATOM 870 O ARG A 62 -4.835 -2.900 8.848 1.00 0.00 O ATOM 871 CB ARG A 62 -2.412 -0.767 9.986 1.00 0.00 C ATOM 872 CG ARG A 62 -1.612 -0.757 11.279 1.00 0.00 C ATOM 873 CD ARG A 62 -2.516 -0.890 12.494 1.00 0.00 C ATOM 874 NE ARG A 62 -1.754 -1.092 13.724 1.00 0.00 N ATOM 875 CZ ARG A 62 -1.056 -0.133 14.322 1.00 0.00 C ATOM 876 NH1 ARG A 62 -1.025 1.088 13.807 1.00 0.00 N ATOM 877 NH2 ARG A 62 -0.389 -0.394 15.439 1.00 0.00 N ATOM 0 H ARG A 62 -0.593 -2.063 8.861 1.00 0.00 H new ATOM 0 HA ARG A 62 -2.739 -2.878 10.219 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -1.903 -0.146 9.249 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -3.386 -0.313 10.168 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -0.892 -1.575 11.269 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -1.042 0.169 11.348 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -3.128 0.007 12.590 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -3.198 -1.728 12.348 1.00 0.00 H new ATOM 0 HE ARG A 62 -1.758 -2.020 14.147 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -1.538 1.293 12.950 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -0.488 1.823 14.268 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -0.412 -1.332 15.839 1.00 0.00 H new ATOM 0 HH22 ARG A 62 0.147 0.343 15.897 1.00 0.00 H new ATOM 891 N CYS A 63 -3.867 -1.412 7.466 1.00 0.00 N ATOM 892 CA CYS A 63 -5.008 -1.343 6.562 1.00 0.00 C ATOM 893 C CYS A 63 -5.441 -2.740 6.124 1.00 0.00 C ATOM 894 O CYS A 63 -6.605 -3.114 6.270 1.00 0.00 O ATOM 895 CB CYS A 63 -4.662 -0.497 5.335 1.00 0.00 C ATOM 896 SG CYS A 63 -4.854 1.297 5.591 1.00 0.00 S ATOM 0 H CYS A 63 -3.081 -0.819 7.198 1.00 0.00 H new ATOM 0 HA CYS A 63 -5.835 -0.876 7.096 1.00 0.00 H new ATOM 0 HB2 CYS A 63 -3.632 -0.703 5.043 1.00 0.00 H new ATOM 0 HB3 CYS A 63 -5.297 -0.805 4.504 1.00 0.00 H new ATOM 901 N ILE A 64 -4.496 -3.505 5.589 1.00 0.00 N ATOM 902 CA ILE A 64 -4.779 -4.860 5.132 1.00 0.00 C ATOM 903 C ILE A 64 -5.764 -5.559 6.062 1.00 0.00 C ATOM 904 O ILE A 64 -6.572 -6.378 5.624 1.00 0.00 O ATOM 905 CB ILE A 64 -3.493 -5.703 5.038 1.00 0.00 C ATOM 906 CG1 ILE A 64 -2.512 -5.067 4.051 1.00 0.00 C ATOM 907 CG2 ILE A 64 -3.823 -7.128 4.621 1.00 0.00 C ATOM 908 CD1 ILE A 64 -1.134 -5.691 4.083 1.00 0.00 C ATOM 0 H ILE A 64 -3.528 -3.210 5.461 1.00 0.00 H new ATOM 0 HA ILE A 64 -5.220 -4.772 4.139 1.00 0.00 H new ATOM 0 HB ILE A 64 -3.023 -5.733 6.021 1.00 0.00 H new ATOM 0 HG12 ILE A 64 -2.917 -5.152 3.043 1.00 0.00 H new ATOM 0 HG13 ILE A 64 -2.426 -4.003 4.271 1.00 0.00 H new ATOM 0 HG21 ILE A 64 -2.904 -7.711 4.559 1.00 0.00 H new ATOM 0 HG22 ILE A 64 -4.489 -7.578 5.357 1.00 0.00 H new ATOM 0 HG23 ILE A 64 -4.313 -7.118 3.647 1.00 0.00 H new ATOM 0 HD11 ILE A 64 -0.491 -5.191 3.358 1.00 0.00 H new ATOM 0 HD12 ILE A 64 -0.709 -5.583 5.081 1.00 0.00 H new ATOM 0 HD13 ILE A 64 -1.208 -6.749 3.833 1.00 0.00 H new ATOM 920 N GLU A 65 -5.693 -5.229 7.348 1.00 0.00 N ATOM 921 CA GLU A 65 -6.580 -5.825 8.340 1.00 0.00 C ATOM 922 C GLU A 65 -7.844 -4.987 8.513 1.00 0.00 C ATOM 923 O GLU A 65 -8.951 -5.521 8.589 1.00 0.00 O ATOM 924 CB GLU A 65 -5.860 -5.964 9.683 1.00 0.00 C ATOM 925 CG GLU A 65 -4.986 -7.203 9.779 1.00 0.00 C ATOM 926 CD GLU A 65 -5.795 -8.481 9.896 1.00 0.00 C ATOM 927 OE1 GLU A 65 -6.597 -8.761 8.981 1.00 0.00 O ATOM 928 OE2 GLU A 65 -5.625 -9.199 10.903 1.00 0.00 O ATOM 0 H GLU A 65 -5.031 -4.552 7.727 1.00 0.00 H new ATOM 0 HA GLU A 65 -6.866 -6.815 7.985 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -5.243 -5.081 9.848 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -6.601 -5.989 10.482 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -4.347 -7.261 8.898 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -4.329 -7.113 10.644 1.00 0.00 H new ATOM 935 N LEU A 66 -7.670 -3.671 8.574 1.00 0.00 N ATOM 936 CA LEU A 66 -8.796 -2.758 8.739 1.00 0.00 C ATOM 937 C LEU A 66 -9.840 -2.980 7.650 1.00 0.00 C ATOM 938 O LEU A 66 -11.039 -3.031 7.926 1.00 0.00 O ATOM 939 CB LEU A 66 -8.310 -1.308 8.708 1.00 0.00 C ATOM 940 CG LEU A 66 -7.584 -0.817 9.961 1.00 0.00 C ATOM 941 CD1 LEU A 66 -6.691 0.369 9.630 1.00 0.00 C ATOM 942 CD2 LEU A 66 -8.584 -0.447 11.047 1.00 0.00 C ATOM 0 H LEU A 66 -6.761 -3.213 8.512 1.00 0.00 H new ATOM 0 HA LEU A 66 -9.258 -2.959 9.706 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -7.642 -1.188 7.855 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -9.170 -0.661 8.534 1.00 0.00 H new ATOM 0 HG LEU A 66 -6.956 -1.626 10.334 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -6.182 0.705 10.534 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -5.951 0.071 8.887 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -7.298 1.182 9.232 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -8.049 -0.100 11.931 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -9.238 0.346 10.684 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -9.182 -1.321 11.305 1.00 0.00 H new ATOM 954 N SER A 67 -9.377 -3.112 6.411 1.00 0.00 N ATOM 955 CA SER A 67 -10.272 -3.327 5.279 1.00 0.00 C ATOM 956 C SER A 67 -10.849 -4.739 5.304 1.00 0.00 C ATOM 957 O SER A 67 -10.133 -5.711 5.540 1.00 0.00 O ATOM 958 CB SER A 67 -9.529 -3.090 3.963 1.00 0.00 C ATOM 959 OG SER A 67 -8.506 -4.053 3.774 1.00 0.00 O ATOM 0 H SER A 67 -8.388 -3.074 6.165 1.00 0.00 H new ATOM 0 HA SER A 67 -11.094 -2.616 5.357 1.00 0.00 H new ATOM 0 HB2 SER A 67 -10.232 -3.134 3.132 1.00 0.00 H new ATOM 0 HB3 SER A 67 -9.096 -2.090 3.961 1.00 0.00 H new ATOM 0 HG SER A 67 -7.811 -3.930 4.454 1.00 0.00 H new ATOM 965 N GLY A 68 -12.152 -4.843 5.057 1.00 0.00 N ATOM 966 CA GLY A 68 -12.805 -6.139 5.056 1.00 0.00 C ATOM 967 C GLY A 68 -14.269 -6.050 4.672 1.00 0.00 C ATOM 968 O GLY A 68 -14.707 -6.621 3.673 1.00 0.00 O ATOM 0 H GLY A 68 -12.766 -4.053 4.858 1.00 0.00 H new ATOM 0 HA2 GLY A 68 -12.290 -6.802 4.361 1.00 0.00 H new ATOM 0 HA3 GLY A 68 -12.719 -6.587 6.046 1.00 0.00 H new ATOM 972 N PRO A 69 -15.053 -5.319 5.479 1.00 0.00 N ATOM 973 CA PRO A 69 -16.488 -5.141 5.240 1.00 0.00 C ATOM 974 C PRO A 69 -16.768 -4.272 4.018 1.00 0.00 C ATOM 975 O PRO A 69 -17.923 -4.055 3.651 1.00 0.00 O ATOM 976 CB PRO A 69 -16.977 -4.447 6.513 1.00 0.00 C ATOM 977 CG PRO A 69 -15.775 -3.747 7.048 1.00 0.00 C ATOM 978 CD PRO A 69 -14.598 -4.611 6.687 1.00 0.00 C ATOM 0 HA PRO A 69 -16.988 -6.088 5.036 1.00 0.00 H new ATOM 0 HB2 PRO A 69 -17.781 -3.744 6.297 1.00 0.00 H new ATOM 0 HB3 PRO A 69 -17.368 -5.167 7.231 1.00 0.00 H new ATOM 0 HG2 PRO A 69 -15.677 -2.752 6.613 1.00 0.00 H new ATOM 0 HG3 PRO A 69 -15.847 -3.617 8.128 1.00 0.00 H new ATOM 0 HD2 PRO A 69 -13.707 -4.015 6.492 1.00 0.00 H new ATOM 0 HD3 PRO A 69 -14.348 -5.305 7.489 1.00 0.00 H new ATOM 986 N SER A 70 -15.705 -3.778 3.393 1.00 0.00 N ATOM 987 CA SER A 70 -15.837 -2.929 2.214 1.00 0.00 C ATOM 988 C SER A 70 -15.351 -3.655 0.964 1.00 0.00 C ATOM 989 O SER A 70 -14.420 -4.460 1.023 1.00 0.00 O ATOM 990 CB SER A 70 -15.050 -1.631 2.403 1.00 0.00 C ATOM 991 OG SER A 70 -15.562 -0.599 1.578 1.00 0.00 O ATOM 0 H SER A 70 -14.742 -3.951 3.683 1.00 0.00 H new ATOM 0 HA SER A 70 -16.893 -2.690 2.086 1.00 0.00 H new ATOM 0 HB2 SER A 70 -15.097 -1.323 3.447 1.00 0.00 H new ATOM 0 HB3 SER A 70 -13.999 -1.802 2.168 1.00 0.00 H new ATOM 0 HG SER A 70 -15.043 0.220 1.719 1.00 0.00 H new ATOM 997 N SER A 71 -15.987 -3.366 -0.166 1.00 0.00 N ATOM 998 CA SER A 71 -15.622 -3.994 -1.431 1.00 0.00 C ATOM 999 C SER A 71 -15.700 -5.514 -1.325 1.00 0.00 C ATOM 1000 O SER A 71 -14.806 -6.226 -1.780 1.00 0.00 O ATOM 1001 CB SER A 71 -14.211 -3.572 -1.846 1.00 0.00 C ATOM 1002 OG SER A 71 -13.945 -3.934 -3.190 1.00 0.00 O ATOM 0 H SER A 71 -16.758 -2.701 -0.232 1.00 0.00 H new ATOM 0 HA SER A 71 -16.330 -3.663 -2.190 1.00 0.00 H new ATOM 0 HB2 SER A 71 -14.101 -2.494 -1.728 1.00 0.00 H new ATOM 0 HB3 SER A 71 -13.479 -4.041 -1.188 1.00 0.00 H new ATOM 0 HG SER A 71 -14.059 -4.901 -3.297 1.00 0.00 H new ATOM 1008 N GLY A 72 -16.778 -6.004 -0.720 1.00 0.00 N ATOM 1009 CA GLY A 72 -16.954 -7.436 -0.565 1.00 0.00 C ATOM 1010 C GLY A 72 -16.436 -7.943 0.767 1.00 0.00 C ATOM 1011 O GLY A 72 -16.689 -9.098 1.107 1.00 0.00 O ATOM 0 H GLY A 72 -17.532 -5.435 -0.335 1.00 0.00 H new ATOM 0 HA2 GLY A 72 -18.012 -7.681 -0.657 1.00 0.00 H new ATOM 0 HA3 GLY A 72 -16.436 -7.952 -1.373 1.00 0.00 H new TER 1015 GLY A 72 HETATM 1016 ZN ZN A 201 9.076 4.494 7.544 1.00 0.00 ZN HETATM 1017 ZN ZN A 401 -2.817 2.420 5.196 1.00 0.00 ZN