USER MOD reduce.3.24.130724 H: found=0, std=0, add=291, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 291 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 27 HIS HE2 : A 27 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 141:sc= 0.0392 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ -143:sc= -0.639 (180deg=-2.74!) USER MOD Single : A 3 GLN :FLIP amide:sc= 0 F(o=-0.61,f=0) USER MOD Single : A 4 GLN : amide:sc= 0.454 K(o=0.45,f=-7.5!) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot -47:sc= 1.28 USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=-0.44) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 HIS : no HD1:sc=-0.00204 X(o=-0.002,f=-0.0086) USER MOD Single : A 14 ASN : amide:sc= -0.444 K(o=-0.44,f=-1.6) USER MOD Single : A 20 SER OG : rot -17:sc= 0.936 USER MOD Single : A 22 ASN : amide:sc= 0.893 K(o=0.89,f=-0.75) USER MOD Single : A 29 GLN :FLIP amide:sc= -0.139 F(o=-3.4!,f=-0.14) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -25.606 5.594 4.664 1.00 0.00 N ATOM 2 CA GLY A 1 -24.223 5.924 4.384 1.00 0.00 C ATOM 3 C GLY A 1 -24.119 7.113 3.477 1.00 0.00 C ATOM 4 O GLY A 1 -24.975 7.321 2.612 1.00 0.00 O ATOM 0 H1 GLY A 1 -25.720 4.560 4.678 1.00 0.00 H new ATOM 0 H2 GLY A 1 -25.876 5.984 5.590 1.00 0.00 H new ATOM 0 H3 GLY A 1 -26.216 6.000 3.926 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -23.700 6.130 5.318 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -23.729 5.068 3.924 1.00 0.00 H new ATOM 10 N LYS A 2 -23.102 7.917 3.684 1.00 0.00 N ATOM 11 CA LYS A 2 -22.863 9.081 2.857 1.00 0.00 C ATOM 12 C LYS A 2 -21.397 9.487 2.937 1.00 0.00 C ATOM 13 O LYS A 2 -20.729 9.614 1.912 1.00 0.00 O ATOM 14 CB LYS A 2 -23.779 10.248 3.267 1.00 0.00 C ATOM 15 CG LYS A 2 -23.729 11.457 2.341 1.00 0.00 C ATOM 16 CD LYS A 2 -24.217 11.171 0.908 1.00 0.00 C ATOM 17 CE LYS A 2 -25.750 10.996 0.771 1.00 0.00 C ATOM 18 NZ LYS A 2 -26.302 9.778 1.426 1.00 0.00 N ATOM 0 H LYS A 2 -22.417 7.785 4.428 1.00 0.00 H new ATOM 0 HA LYS A 2 -23.098 8.825 1.824 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -24.806 9.886 3.313 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -23.508 10.568 4.273 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -24.337 12.254 2.768 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -22.704 11.826 2.298 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -23.899 11.988 0.260 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -23.728 10.267 0.545 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -26.241 11.873 1.194 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -26.005 10.968 -0.288 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -27.071 9.389 0.844 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -25.550 9.067 1.527 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -26.671 10.026 2.366 1.00 0.00 H new ATOM 32 N GLN A 3 -20.890 9.624 4.159 1.00 0.00 N ATOM 33 CA GLN A 3 -19.493 10.043 4.385 1.00 0.00 C ATOM 34 C GLN A 3 -18.543 8.843 4.363 1.00 0.00 C ATOM 35 O GLN A 3 -17.332 8.978 4.544 1.00 0.00 O ATOM 36 CB GLN A 3 -19.354 10.779 5.730 1.00 0.00 C ATOM 37 CG GLN A 3 -19.773 9.948 6.933 1.00 0.00 C ATOM 38 CD GLN A 3 -19.538 10.625 8.272 1.00 0.00 C ATOM 39 OE1 GLN A 3 -19.587 11.928 8.309 1.00 0.00 O flip ATOM 40 NE2 GLN A 3 -19.308 9.949 9.282 1.00 0.00 N flip ATOM 0 H GLN A 3 -21.419 9.453 5.014 1.00 0.00 H new ATOM 0 HA GLN A 3 -19.223 10.720 3.575 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -18.317 11.089 5.858 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -19.956 11.687 5.700 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -20.832 9.706 6.842 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -19.228 9.004 6.916 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -19.277 8.931 9.218 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -19.150 10.409 10.178 1.00 0.00 H new ATOM 49 N GLN A 4 -19.093 7.686 4.171 1.00 0.00 N ATOM 50 CA GLN A 4 -18.324 6.473 4.145 1.00 0.00 C ATOM 51 C GLN A 4 -17.685 6.290 2.780 1.00 0.00 C ATOM 52 O GLN A 4 -18.337 5.841 1.839 1.00 0.00 O ATOM 53 CB GLN A 4 -19.188 5.233 4.494 1.00 0.00 C ATOM 54 CG GLN A 4 -19.711 5.149 5.940 1.00 0.00 C ATOM 55 CD GLN A 4 -20.681 6.252 6.330 1.00 0.00 C ATOM 56 OE1 GLN A 4 -21.413 6.791 5.495 1.00 0.00 O ATOM 57 NE2 GLN A 4 -20.701 6.591 7.585 1.00 0.00 N ATOM 0 H GLN A 4 -20.094 7.551 4.027 1.00 0.00 H new ATOM 0 HA GLN A 4 -17.547 6.560 4.904 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -20.044 5.212 3.819 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -18.600 4.338 4.291 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -20.202 4.186 6.079 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -18.861 5.174 6.621 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -20.083 6.125 8.249 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -21.335 7.323 7.906 1.00 0.00 H new ATOM 66 N GLU A 5 -16.445 6.693 2.658 1.00 0.00 N ATOM 67 CA GLU A 5 -15.712 6.499 1.432 1.00 0.00 C ATOM 68 C GLU A 5 -15.328 5.040 1.333 1.00 0.00 C ATOM 69 O GLU A 5 -14.954 4.422 2.347 1.00 0.00 O ATOM 70 CB GLU A 5 -14.424 7.326 1.428 1.00 0.00 C ATOM 71 CG GLU A 5 -13.603 7.175 0.145 1.00 0.00 C ATOM 72 CD GLU A 5 -12.191 7.661 0.293 1.00 0.00 C ATOM 73 OE1 GLU A 5 -11.975 8.874 0.373 1.00 0.00 O ATOM 74 OE2 GLU A 5 -11.257 6.825 0.336 1.00 0.00 O ATOM 0 H GLU A 5 -15.920 7.160 3.397 1.00 0.00 H new ATOM 0 HA GLU A 5 -16.339 6.809 0.596 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -14.677 8.377 1.566 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -13.810 7.031 2.279 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -13.591 6.126 -0.151 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -14.090 7.728 -0.659 1.00 0.00 H new ATOM 81 N SER A 6 -15.426 4.486 0.168 1.00 0.00 N ATOM 82 CA SER A 6 -14.951 3.167 -0.042 1.00 0.00 C ATOM 83 C SER A 6 -13.457 3.231 -0.328 1.00 0.00 C ATOM 84 O SER A 6 -13.022 3.336 -1.486 1.00 0.00 O ATOM 85 CB SER A 6 -15.715 2.478 -1.166 1.00 0.00 C ATOM 86 OG SER A 6 -17.108 2.452 -0.870 1.00 0.00 O ATOM 0 H SER A 6 -15.834 4.933 -0.653 1.00 0.00 H new ATOM 0 HA SER A 6 -15.118 2.568 0.853 1.00 0.00 H new ATOM 0 HB2 SER A 6 -15.545 3.003 -2.106 1.00 0.00 H new ATOM 0 HB3 SER A 6 -15.345 1.461 -1.297 1.00 0.00 H new ATOM 0 HG SER A 6 -17.589 2.009 -1.600 1.00 0.00 H new ATOM 92 N SER A 7 -12.692 3.295 0.737 1.00 0.00 N ATOM 93 CA SER A 7 -11.268 3.338 0.652 1.00 0.00 C ATOM 94 C SER A 7 -10.745 1.952 0.279 1.00 0.00 C ATOM 95 O SER A 7 -9.719 1.838 -0.415 1.00 0.00 O ATOM 96 CB SER A 7 -10.699 3.827 1.985 1.00 0.00 C ATOM 97 OG SER A 7 -11.264 5.095 2.335 1.00 0.00 O ATOM 0 H SER A 7 -13.053 3.318 1.691 1.00 0.00 H new ATOM 0 HA SER A 7 -10.948 4.035 -0.123 1.00 0.00 H new ATOM 0 HB2 SER A 7 -10.912 3.099 2.767 1.00 0.00 H new ATOM 0 HB3 SER A 7 -9.615 3.912 1.915 1.00 0.00 H new ATOM 0 HG SER A 7 -11.233 5.692 1.559 1.00 0.00 H new ATOM 103 N GLN A 8 -11.494 0.918 0.741 1.00 0.00 N ATOM 104 CA GLN A 8 -11.265 -0.512 0.443 1.00 0.00 C ATOM 105 C GLN A 8 -9.877 -0.962 0.842 1.00 0.00 C ATOM 106 O GLN A 8 -8.924 -0.694 0.148 1.00 0.00 O ATOM 107 CB GLN A 8 -11.446 -0.786 -1.041 1.00 0.00 C ATOM 108 CG GLN A 8 -11.389 -2.270 -1.405 1.00 0.00 C ATOM 109 CD GLN A 8 -11.540 -2.537 -2.885 1.00 0.00 C ATOM 110 OE1 GLN A 8 -11.159 -1.722 -3.735 1.00 0.00 O ATOM 111 NE2 GLN A 8 -12.088 -3.676 -3.211 1.00 0.00 N ATOM 0 H GLN A 8 -12.299 1.066 1.350 1.00 0.00 H new ATOM 0 HA GLN A 8 -11.998 -1.070 1.025 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -12.405 -0.379 -1.362 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -10.673 -0.255 -1.596 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -10.439 -2.682 -1.065 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -12.176 -2.798 -0.867 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -12.390 -4.323 -2.483 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -12.214 -3.919 -4.194 1.00 0.00 H new ATOM 120 N TYR A 9 -9.743 -1.646 1.918 1.00 0.00 N ATOM 121 CA TYR A 9 -8.418 -2.068 2.292 1.00 0.00 C ATOM 122 C TYR A 9 -8.088 -3.388 1.620 1.00 0.00 C ATOM 123 O TYR A 9 -8.819 -4.378 1.767 1.00 0.00 O ATOM 124 CB TYR A 9 -8.255 -2.213 3.795 1.00 0.00 C ATOM 125 CG TYR A 9 -8.707 -1.029 4.594 1.00 0.00 C ATOM 126 CD1 TYR A 9 -7.944 0.115 4.651 1.00 0.00 C ATOM 127 CD2 TYR A 9 -9.910 -1.055 5.281 1.00 0.00 C ATOM 128 CE1 TYR A 9 -8.361 1.206 5.372 1.00 0.00 C ATOM 129 CE2 TYR A 9 -10.338 0.032 6.001 1.00 0.00 C ATOM 130 CZ TYR A 9 -9.560 1.160 6.042 1.00 0.00 C ATOM 131 OH TYR A 9 -9.989 2.258 6.753 1.00 0.00 O ATOM 0 H TYR A 9 -10.497 -1.925 2.546 1.00 0.00 H new ATOM 0 HA TYR A 9 -7.730 -1.291 1.960 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -8.813 -3.090 4.124 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -7.205 -2.403 4.016 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -7.004 0.155 4.121 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -10.521 -1.945 5.249 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -7.750 2.096 5.413 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -11.279 -0.001 6.530 1.00 0.00 H new ATOM 0 HH TYR A 9 -10.855 2.062 7.167 1.00 0.00 H new ATOM 141 N ILE A 10 -7.015 -3.400 0.896 1.00 0.00 N ATOM 142 CA ILE A 10 -6.549 -4.566 0.202 1.00 0.00 C ATOM 143 C ILE A 10 -5.165 -4.892 0.704 1.00 0.00 C ATOM 144 O ILE A 10 -4.533 -4.091 1.416 1.00 0.00 O ATOM 145 CB ILE A 10 -6.513 -4.423 -1.347 1.00 0.00 C ATOM 146 CG1 ILE A 10 -5.402 -3.464 -1.775 1.00 0.00 C ATOM 147 CG2 ILE A 10 -7.873 -3.979 -1.880 1.00 0.00 C ATOM 148 CD1 ILE A 10 -5.270 -3.271 -3.273 1.00 0.00 C ATOM 0 H ILE A 10 -6.421 -2.581 0.765 1.00 0.00 H new ATOM 0 HA ILE A 10 -7.263 -5.363 0.409 1.00 0.00 H new ATOM 0 HB ILE A 10 -6.292 -5.399 -1.780 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.581 -2.493 -1.312 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -4.453 -3.833 -1.385 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -7.826 -3.885 -2.965 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -8.628 -4.718 -1.612 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -8.138 -3.016 -1.444 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.457 -2.575 -3.480 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -5.056 -4.230 -3.746 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -6.202 -2.869 -3.672 1.00 0.00 H new ATOM 160 N HIS A 11 -4.712 -6.035 0.364 1.00 0.00 N ATOM 161 CA HIS A 11 -3.444 -6.524 0.817 1.00 0.00 C ATOM 162 C HIS A 11 -2.326 -5.972 -0.058 1.00 0.00 C ATOM 163 O HIS A 11 -2.236 -6.289 -1.242 1.00 0.00 O ATOM 164 CB HIS A 11 -3.440 -8.070 0.814 1.00 0.00 C ATOM 165 CG HIS A 11 -2.149 -8.711 1.251 1.00 0.00 C ATOM 166 ND1 HIS A 11 -1.837 -8.962 2.562 1.00 0.00 N ATOM 167 CD2 HIS A 11 -1.095 -9.157 0.527 1.00 0.00 C ATOM 168 CE1 HIS A 11 -0.650 -9.529 2.630 1.00 0.00 C ATOM 169 NE2 HIS A 11 -0.180 -9.657 1.408 1.00 0.00 N ATOM 0 H HIS A 11 -5.211 -6.680 -0.248 1.00 0.00 H new ATOM 0 HA HIS A 11 -3.274 -6.185 1.839 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -4.240 -8.420 1.467 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -3.676 -8.416 -0.193 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -0.997 -9.123 -0.548 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -0.148 -9.837 3.535 1.00 0.00 H new ATOM 0 HE2 HIS A 11 0.722 -10.064 1.159 1.00 0.00 H new ATOM 178 N CYS A 12 -1.502 -5.134 0.521 1.00 0.00 N ATOM 179 CA CYS A 12 -0.345 -4.632 -0.133 1.00 0.00 C ATOM 180 C CYS A 12 0.636 -5.762 -0.205 1.00 0.00 C ATOM 181 O CYS A 12 0.799 -6.499 0.752 1.00 0.00 O ATOM 182 CB CYS A 12 0.258 -3.482 0.681 1.00 0.00 C ATOM 183 SG CYS A 12 1.812 -2.794 0.002 1.00 0.00 S ATOM 0 H CYS A 12 -1.628 -4.784 1.471 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.591 -4.256 -1.126 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.477 -2.681 0.751 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.445 -3.833 1.696 1.00 0.00 H new ATOM 188 N GLU A 13 1.272 -5.889 -1.298 1.00 0.00 N ATOM 189 CA GLU A 13 2.220 -6.961 -1.531 1.00 0.00 C ATOM 190 C GLU A 13 3.603 -6.450 -1.230 1.00 0.00 C ATOM 191 O GLU A 13 4.569 -7.202 -1.132 1.00 0.00 O ATOM 192 CB GLU A 13 2.140 -7.473 -2.991 1.00 0.00 C ATOM 193 CG GLU A 13 2.498 -6.450 -4.093 1.00 0.00 C ATOM 194 CD GLU A 13 1.538 -5.285 -4.184 1.00 0.00 C ATOM 195 OE1 GLU A 13 1.751 -4.262 -3.481 1.00 0.00 O ATOM 196 OE2 GLU A 13 0.559 -5.364 -4.936 1.00 0.00 O ATOM 0 H GLU A 13 1.165 -5.252 -2.088 1.00 0.00 H new ATOM 0 HA GLU A 13 1.980 -7.801 -0.878 1.00 0.00 H new ATOM 0 HB2 GLU A 13 2.805 -8.331 -3.090 1.00 0.00 H new ATOM 0 HB3 GLU A 13 1.127 -7.833 -3.173 1.00 0.00 H new ATOM 0 HG2 GLU A 13 3.502 -6.067 -3.907 1.00 0.00 H new ATOM 0 HG3 GLU A 13 2.525 -6.962 -5.055 1.00 0.00 H new ATOM 203 N ASN A 14 3.673 -5.166 -1.041 1.00 0.00 N ATOM 204 CA ASN A 14 4.929 -4.504 -0.825 1.00 0.00 C ATOM 205 C ASN A 14 5.364 -4.540 0.633 1.00 0.00 C ATOM 206 O ASN A 14 6.541 -4.688 0.919 1.00 0.00 O ATOM 207 CB ASN A 14 4.933 -3.098 -1.449 1.00 0.00 C ATOM 208 CG ASN A 14 5.299 -3.129 -2.926 1.00 0.00 C ATOM 209 OD1 ASN A 14 6.462 -2.974 -3.288 1.00 0.00 O ATOM 210 ND2 ASN A 14 4.342 -3.372 -3.784 1.00 0.00 N ATOM 0 H ASN A 14 2.863 -4.546 -1.032 1.00 0.00 H new ATOM 0 HA ASN A 14 5.698 -5.068 -1.353 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.949 -2.646 -1.329 1.00 0.00 H new ATOM 0 HB3 ASN A 14 5.641 -2.466 -0.913 1.00 0.00 H new ATOM 0 HD21 ASN A 14 4.554 -3.437 -4.780 1.00 0.00 H new ATOM 0 HD22 ASN A 14 3.384 -3.497 -3.457 1.00 0.00 H new ATOM 217 N CYS A 15 4.431 -4.417 1.552 1.00 0.00 N ATOM 218 CA CYS A 15 4.758 -4.578 2.979 1.00 0.00 C ATOM 219 C CYS A 15 3.875 -5.649 3.624 1.00 0.00 C ATOM 220 O CYS A 15 4.049 -6.002 4.803 1.00 0.00 O ATOM 221 CB CYS A 15 4.619 -3.259 3.740 1.00 0.00 C ATOM 222 SG CYS A 15 2.966 -2.525 3.625 1.00 0.00 S ATOM 0 H CYS A 15 3.452 -4.210 1.357 1.00 0.00 H new ATOM 0 HA CYS A 15 5.799 -4.896 3.037 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.860 -3.428 4.790 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.350 -2.548 3.355 1.00 0.00 H new ATOM 227 N GLY A 16 2.941 -6.182 2.842 1.00 0.00 N ATOM 228 CA GLY A 16 2.013 -7.169 3.354 1.00 0.00 C ATOM 229 C GLY A 16 0.991 -6.562 4.285 1.00 0.00 C ATOM 230 O GLY A 16 0.578 -7.180 5.255 1.00 0.00 O ATOM 0 H GLY A 16 2.812 -5.945 1.858 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.502 -7.651 2.521 1.00 0.00 H new ATOM 0 HA3 GLY A 16 2.566 -7.946 3.881 1.00 0.00 H new ATOM 234 N ARG A 17 0.560 -5.365 3.986 1.00 0.00 N ATOM 235 CA ARG A 17 -0.343 -4.661 4.885 1.00 0.00 C ATOM 236 C ARG A 17 -1.686 -4.331 4.228 1.00 0.00 C ATOM 237 O ARG A 17 -1.763 -4.102 3.026 1.00 0.00 O ATOM 238 CB ARG A 17 0.353 -3.397 5.476 1.00 0.00 C ATOM 239 CG ARG A 17 -0.567 -2.431 6.228 1.00 0.00 C ATOM 240 CD ARG A 17 -1.164 -3.026 7.491 1.00 0.00 C ATOM 241 NE ARG A 17 -2.377 -2.293 7.899 1.00 0.00 N ATOM 242 CZ ARG A 17 -2.793 -2.115 9.158 1.00 0.00 C ATOM 243 NH1 ARG A 17 -2.028 -2.487 10.172 1.00 0.00 N ATOM 244 NH2 ARG A 17 -3.970 -1.542 9.389 1.00 0.00 N ATOM 0 H ARG A 17 0.810 -4.854 3.139 1.00 0.00 H new ATOM 0 HA ARG A 17 -0.577 -5.332 5.711 1.00 0.00 H new ATOM 0 HB2 ARG A 17 1.143 -3.721 6.154 1.00 0.00 H new ATOM 0 HB3 ARG A 17 0.834 -2.854 4.662 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -0.005 -1.534 6.488 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -1.374 -2.120 5.565 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -1.408 -4.075 7.323 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -0.428 -2.995 8.295 1.00 0.00 H new ATOM 0 HE ARG A 17 -2.948 -1.887 7.158 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -1.117 -2.911 9.995 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -2.349 -2.349 11.130 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -4.552 -1.240 8.608 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -4.291 -1.404 10.347 1.00 0.00 H new ATOM 258 N ASP A 18 -2.715 -4.396 5.040 1.00 0.00 N ATOM 259 CA ASP A 18 -4.076 -4.005 4.748 1.00 0.00 C ATOM 260 C ASP A 18 -4.113 -2.502 4.604 1.00 0.00 C ATOM 261 O ASP A 18 -4.006 -1.765 5.603 1.00 0.00 O ATOM 262 CB ASP A 18 -4.894 -4.368 5.956 1.00 0.00 C ATOM 263 CG ASP A 18 -6.360 -4.105 5.841 1.00 0.00 C ATOM 264 OD1 ASP A 18 -7.078 -4.946 5.243 1.00 0.00 O ATOM 265 OD2 ASP A 18 -6.827 -3.082 6.377 1.00 0.00 O ATOM 0 H ASP A 18 -2.616 -4.749 5.992 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.447 -4.486 3.843 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -4.748 -5.427 6.168 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -4.509 -3.816 6.813 1.00 0.00 H new ATOM 270 N VAL A 19 -4.157 -2.054 3.401 1.00 0.00 N ATOM 271 CA VAL A 19 -4.137 -0.626 3.088 1.00 0.00 C ATOM 272 C VAL A 19 -5.222 -0.305 2.069 1.00 0.00 C ATOM 273 O VAL A 19 -5.578 -1.159 1.269 1.00 0.00 O ATOM 274 CB VAL A 19 -2.743 -0.223 2.514 1.00 0.00 C ATOM 275 CG1 VAL A 19 -2.648 1.267 2.228 1.00 0.00 C ATOM 276 CG2 VAL A 19 -1.652 -0.650 3.467 1.00 0.00 C ATOM 0 H VAL A 19 -4.209 -2.656 2.579 1.00 0.00 H new ATOM 0 HA VAL A 19 -4.323 -0.062 4.002 1.00 0.00 H new ATOM 0 HB VAL A 19 -2.616 -0.739 1.562 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -1.660 1.499 1.830 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -3.408 1.547 1.498 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -2.808 1.825 3.150 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -0.682 -0.366 3.060 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -1.799 -0.162 4.430 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -1.687 -1.731 3.599 1.00 0.00 H new ATOM 286 N SER A 20 -5.739 0.918 2.099 1.00 0.00 N ATOM 287 CA SER A 20 -6.783 1.340 1.185 1.00 0.00 C ATOM 288 C SER A 20 -6.268 1.266 -0.248 1.00 0.00 C ATOM 289 O SER A 20 -5.235 1.837 -0.566 1.00 0.00 O ATOM 290 CB SER A 20 -7.170 2.782 1.500 1.00 0.00 C ATOM 291 OG SER A 20 -7.497 2.963 2.875 1.00 0.00 O ATOM 0 H SER A 20 -5.445 1.640 2.757 1.00 0.00 H new ATOM 0 HA SER A 20 -7.649 0.688 1.296 1.00 0.00 H new ATOM 0 HB2 SER A 20 -6.346 3.444 1.234 1.00 0.00 H new ATOM 0 HB3 SER A 20 -8.022 3.071 0.885 1.00 0.00 H new ATOM 0 HG SER A 20 -7.670 2.091 3.288 1.00 0.00 H new ATOM 297 N ALA A 21 -7.002 0.572 -1.092 1.00 0.00 N ATOM 298 CA ALA A 21 -6.702 0.422 -2.505 1.00 0.00 C ATOM 299 C ALA A 21 -6.774 1.768 -3.172 1.00 0.00 C ATOM 300 O ALA A 21 -6.127 2.021 -4.189 1.00 0.00 O ATOM 301 CB ALA A 21 -7.717 -0.506 -3.145 1.00 0.00 C ATOM 0 H ALA A 21 -7.850 0.081 -0.808 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.702 0.004 -2.621 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -7.490 -0.617 -4.205 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -7.674 -1.481 -2.660 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -8.717 -0.087 -3.030 1.00 0.00 H new ATOM 307 N ASN A 22 -7.544 2.635 -2.557 1.00 0.00 N ATOM 308 CA ASN A 22 -7.752 4.004 -3.041 1.00 0.00 C ATOM 309 C ASN A 22 -6.547 4.890 -2.677 1.00 0.00 C ATOM 310 O ASN A 22 -6.441 6.042 -3.105 1.00 0.00 O ATOM 311 CB ASN A 22 -9.029 4.578 -2.403 1.00 0.00 C ATOM 312 CG ASN A 22 -9.473 5.915 -3.004 1.00 0.00 C ATOM 313 OD1 ASN A 22 -9.217 6.198 -4.176 1.00 0.00 O ATOM 314 ND2 ASN A 22 -10.165 6.726 -2.234 1.00 0.00 N ATOM 0 H ASN A 22 -8.053 2.421 -1.699 1.00 0.00 H new ATOM 0 HA ASN A 22 -7.857 3.987 -4.126 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -9.836 3.854 -2.514 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -8.863 4.708 -1.334 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -10.504 7.614 -2.603 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -10.363 6.467 -1.267 1.00 0.00 H new ATOM 321 N ARG A 23 -5.646 4.344 -1.884 1.00 0.00 N ATOM 322 CA ARG A 23 -4.482 5.073 -1.399 1.00 0.00 C ATOM 323 C ARG A 23 -3.234 4.246 -1.601 1.00 0.00 C ATOM 324 O ARG A 23 -2.157 4.627 -1.165 1.00 0.00 O ATOM 325 CB ARG A 23 -4.645 5.338 0.099 1.00 0.00 C ATOM 326 CG ARG A 23 -5.823 6.214 0.436 1.00 0.00 C ATOM 327 CD ARG A 23 -6.017 6.347 1.927 1.00 0.00 C ATOM 328 NE ARG A 23 -7.109 7.267 2.236 1.00 0.00 N ATOM 329 CZ ARG A 23 -8.140 7.014 3.049 1.00 0.00 C ATOM 330 NH1 ARG A 23 -8.305 5.803 3.582 1.00 0.00 N ATOM 331 NH2 ARG A 23 -9.024 7.974 3.308 1.00 0.00 N ATOM 0 H ARG A 23 -5.697 3.380 -1.555 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.397 6.011 -1.948 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.752 4.385 0.618 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.736 5.806 0.477 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -5.677 7.202 -0.001 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -6.725 5.797 -0.012 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -6.229 5.368 2.358 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -5.095 6.705 2.386 1.00 0.00 H new ATOM 0 HE ARG A 23 -7.083 8.185 1.792 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -7.641 5.058 3.371 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -9.095 5.622 4.201 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -8.913 8.897 2.887 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -9.813 7.787 3.927 1.00 0.00 H new ATOM 345 N LEU A 24 -3.380 3.140 -2.305 1.00 0.00 N ATOM 346 CA LEU A 24 -2.315 2.138 -2.412 1.00 0.00 C ATOM 347 C LEU A 24 -1.108 2.700 -3.149 1.00 0.00 C ATOM 348 O LEU A 24 0.016 2.414 -2.797 1.00 0.00 O ATOM 349 CB LEU A 24 -2.826 0.871 -3.111 1.00 0.00 C ATOM 350 CG LEU A 24 -2.346 -0.503 -2.551 1.00 0.00 C ATOM 351 CD1 LEU A 24 -0.826 -0.656 -2.532 1.00 0.00 C ATOM 352 CD2 LEU A 24 -2.930 -0.768 -1.175 1.00 0.00 C ATOM 0 H LEU A 24 -4.229 2.904 -2.818 1.00 0.00 H new ATOM 0 HA LEU A 24 -2.005 1.873 -1.401 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.915 0.885 -3.079 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.537 0.926 -4.161 1.00 0.00 H new ATOM 0 HG LEU A 24 -2.721 -1.255 -3.245 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.564 -1.635 -2.131 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -0.438 -0.564 -3.547 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.390 0.122 -1.905 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.578 -1.733 -0.810 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.614 0.017 -0.488 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -4.018 -0.779 -1.238 1.00 0.00 H new ATOM 364 N ALA A 25 -1.358 3.506 -4.148 1.00 0.00 N ATOM 365 CA ALA A 25 -0.296 4.128 -4.924 1.00 0.00 C ATOM 366 C ALA A 25 0.537 5.110 -4.082 1.00 0.00 C ATOM 367 O ALA A 25 1.760 5.004 -4.043 1.00 0.00 O ATOM 368 CB ALA A 25 -0.853 4.801 -6.159 1.00 0.00 C ATOM 0 H ALA A 25 -2.299 3.755 -4.453 1.00 0.00 H new ATOM 0 HA ALA A 25 0.378 3.334 -5.244 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -0.040 5.258 -6.722 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -1.354 4.060 -6.782 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.567 5.570 -5.864 1.00 0.00 H new ATOM 374 N ALA A 26 -0.124 6.028 -3.368 1.00 0.00 N ATOM 375 CA ALA A 26 0.584 7.001 -2.504 1.00 0.00 C ATOM 376 C ALA A 26 1.301 6.241 -1.399 1.00 0.00 C ATOM 377 O ALA A 26 2.491 6.511 -1.039 1.00 0.00 O ATOM 378 CB ALA A 26 -0.410 7.990 -1.912 1.00 0.00 C ATOM 0 H ALA A 26 -1.139 6.124 -3.365 1.00 0.00 H new ATOM 0 HA ALA A 26 1.312 7.560 -3.092 1.00 0.00 H new ATOM 0 HB1 ALA A 26 0.119 8.702 -1.278 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -0.914 8.525 -2.717 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -1.148 7.452 -1.317 1.00 0.00 H new ATOM 384 N HIS A 27 0.602 5.235 -0.924 1.00 0.00 N ATOM 385 CA HIS A 27 1.113 4.332 0.046 1.00 0.00 C ATOM 386 C HIS A 27 2.354 3.682 -0.494 1.00 0.00 C ATOM 387 O HIS A 27 3.311 3.576 0.201 1.00 0.00 O ATOM 388 CB HIS A 27 0.069 3.257 0.430 1.00 0.00 C ATOM 389 CG HIS A 27 0.643 2.117 1.205 1.00 0.00 C ATOM 390 ND1 HIS A 27 0.914 2.157 2.545 1.00 0.00 N ATOM 391 CD2 HIS A 27 1.111 0.954 0.761 1.00 0.00 C ATOM 392 CE1 HIS A 27 1.542 1.061 2.890 1.00 0.00 C ATOM 393 NE2 HIS A 27 1.690 0.308 1.799 1.00 0.00 N ATOM 0 H HIS A 27 -0.354 5.030 -1.215 1.00 0.00 H new ATOM 0 HA HIS A 27 1.350 4.892 0.950 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -0.722 3.724 1.018 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -0.394 2.871 -0.478 1.00 0.00 H new ATOM 0 HD1 HIS A 27 0.666 2.920 3.176 1.00 0.00 H new ATOM 0 HD2 HIS A 27 1.041 0.589 -0.253 1.00 0.00 H new ATOM 0 HE1 HIS A 27 1.881 0.810 3.884 1.00 0.00 H new ATOM 401 N LEU A 28 2.309 3.253 -1.740 1.00 0.00 N ATOM 402 CA LEU A 28 3.424 2.587 -2.365 1.00 0.00 C ATOM 403 C LEU A 28 4.599 3.486 -2.471 1.00 0.00 C ATOM 404 O LEU A 28 5.707 3.040 -2.330 1.00 0.00 O ATOM 405 CB LEU A 28 3.074 2.006 -3.718 1.00 0.00 C ATOM 406 CG LEU A 28 3.336 0.508 -3.863 1.00 0.00 C ATOM 407 CD1 LEU A 28 4.825 0.202 -3.749 1.00 0.00 C ATOM 408 CD2 LEU A 28 2.559 -0.266 -2.806 1.00 0.00 C ATOM 0 H LEU A 28 1.495 3.359 -2.345 1.00 0.00 H new ATOM 0 HA LEU A 28 3.684 1.751 -1.715 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.019 2.196 -3.917 1.00 0.00 H new ATOM 0 HB3 LEU A 28 3.643 2.535 -4.482 1.00 0.00 H new ATOM 0 HG LEU A 28 2.998 0.197 -4.852 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.985 -0.871 -3.856 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.366 0.729 -4.535 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.190 0.528 -2.775 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.754 -1.332 -2.919 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.874 0.057 -1.814 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.492 -0.077 -2.927 1.00 0.00 H new ATOM 420 N GLN A 29 4.359 4.753 -2.701 1.00 0.00 N ATOM 421 CA GLN A 29 5.441 5.713 -2.705 1.00 0.00 C ATOM 422 C GLN A 29 6.152 5.685 -1.352 1.00 0.00 C ATOM 423 O GLN A 29 7.384 5.497 -1.291 1.00 0.00 O ATOM 424 CB GLN A 29 4.943 7.114 -3.059 1.00 0.00 C ATOM 425 CG GLN A 29 4.930 7.508 -4.565 1.00 0.00 C ATOM 426 CD GLN A 29 4.121 6.627 -5.554 1.00 0.00 C ATOM 427 OE1 GLN A 29 4.220 5.318 -5.485 1.00 0.00 O flip ATOM 428 NE2 GLN A 29 3.527 7.163 -6.494 1.00 0.00 N flip ATOM 0 H GLN A 29 3.435 5.143 -2.886 1.00 0.00 H new ATOM 0 HA GLN A 29 6.158 5.437 -3.478 1.00 0.00 H new ATOM 0 HB2 GLN A 29 3.929 7.219 -2.674 1.00 0.00 H new ATOM 0 HB3 GLN A 29 5.562 7.836 -2.527 1.00 0.00 H new ATOM 0 HG2 GLN A 29 4.547 8.526 -4.638 1.00 0.00 H new ATOM 0 HG3 GLN A 29 5.964 7.531 -4.911 1.00 0.00 H new ATOM 0 HE21 GLN A 29 3.455 8.179 -6.539 1.00 0.00 H new ATOM 0 HE22 GLN A 29 3.108 6.589 -7.226 1.00 0.00 H new ATOM 437 N ARG A 30 5.365 5.737 -0.272 1.00 0.00 N ATOM 438 CA ARG A 30 5.928 5.692 1.080 1.00 0.00 C ATOM 439 C ARG A 30 6.504 4.296 1.364 1.00 0.00 C ATOM 440 O ARG A 30 7.592 4.159 1.909 1.00 0.00 O ATOM 441 CB ARG A 30 4.844 6.042 2.117 1.00 0.00 C ATOM 442 CG ARG A 30 5.368 6.266 3.534 1.00 0.00 C ATOM 443 CD ARG A 30 6.353 7.437 3.603 1.00 0.00 C ATOM 444 NE ARG A 30 5.738 8.706 3.184 1.00 0.00 N ATOM 445 CZ ARG A 30 6.359 9.899 3.132 1.00 0.00 C ATOM 446 NH1 ARG A 30 7.676 9.992 3.375 1.00 0.00 N ATOM 447 NH2 ARG A 30 5.671 10.987 2.784 1.00 0.00 N ATOM 0 H ARG A 30 4.348 5.809 -0.307 1.00 0.00 H new ATOM 0 HA ARG A 30 6.731 6.425 1.153 1.00 0.00 H new ATOM 0 HB2 ARG A 30 4.324 6.942 1.790 1.00 0.00 H new ATOM 0 HB3 ARG A 30 4.108 5.239 2.139 1.00 0.00 H new ATOM 0 HG2 ARG A 30 4.530 6.457 4.204 1.00 0.00 H new ATOM 0 HG3 ARG A 30 5.858 5.359 3.887 1.00 0.00 H new ATOM 0 HD2 ARG A 30 6.727 7.535 4.622 1.00 0.00 H new ATOM 0 HD3 ARG A 30 7.213 7.224 2.967 1.00 0.00 H new ATOM 0 HE ARG A 30 4.756 8.679 2.909 1.00 0.00 H new ATOM 0 HH11 ARG A 30 8.213 9.155 3.601 1.00 0.00 H new ATOM 0 HH12 ARG A 30 8.139 10.900 3.334 1.00 0.00 H new ATOM 0 HH21 ARG A 30 4.679 10.913 2.559 1.00 0.00 H new ATOM 0 HH22 ARG A 30 6.137 11.894 2.743 1.00 0.00 H new ATOM 461 N CYS A 31 5.776 3.297 0.940 1.00 0.00 N ATOM 462 CA CYS A 31 6.087 1.891 1.144 1.00 0.00 C ATOM 463 C CYS A 31 7.400 1.510 0.473 1.00 0.00 C ATOM 464 O CYS A 31 8.253 0.910 1.087 1.00 0.00 O ATOM 465 CB CYS A 31 4.951 1.028 0.576 1.00 0.00 C ATOM 466 SG CYS A 31 4.987 -0.763 0.950 1.00 0.00 S ATOM 0 H CYS A 31 4.910 3.438 0.419 1.00 0.00 H new ATOM 0 HA CYS A 31 6.190 1.717 2.215 1.00 0.00 H new ATOM 0 HB2 CYS A 31 4.007 1.430 0.943 1.00 0.00 H new ATOM 0 HB3 CYS A 31 4.948 1.146 -0.508 1.00 0.00 H new ATOM 471 N LEU A 32 7.558 1.899 -0.774 1.00 0.00 N ATOM 472 CA LEU A 32 8.726 1.548 -1.556 1.00 0.00 C ATOM 473 C LEU A 32 9.920 2.384 -1.069 1.00 0.00 C ATOM 474 O LEU A 32 11.054 1.897 -1.031 1.00 0.00 O ATOM 475 CB LEU A 32 8.401 1.770 -3.064 1.00 0.00 C ATOM 476 CG LEU A 32 9.289 1.094 -4.140 1.00 0.00 C ATOM 477 CD1 LEU A 32 10.678 1.704 -4.215 1.00 0.00 C ATOM 478 CD2 LEU A 32 9.368 -0.413 -3.903 1.00 0.00 C ATOM 0 H LEU A 32 6.878 2.470 -1.277 1.00 0.00 H new ATOM 0 HA LEU A 32 8.995 0.499 -1.431 1.00 0.00 H new ATOM 0 HB2 LEU A 32 7.376 1.439 -3.230 1.00 0.00 H new ATOM 0 HB3 LEU A 32 8.423 2.844 -3.249 1.00 0.00 H new ATOM 0 HG LEU A 32 8.815 1.274 -5.105 1.00 0.00 H new ATOM 0 HD11 LEU A 32 11.258 1.194 -4.984 1.00 0.00 H new ATOM 0 HD12 LEU A 32 10.598 2.762 -4.463 1.00 0.00 H new ATOM 0 HD13 LEU A 32 11.176 1.594 -3.252 1.00 0.00 H new ATOM 0 HD21 LEU A 32 9.996 -0.869 -4.668 1.00 0.00 H new ATOM 0 HD22 LEU A 32 9.798 -0.605 -2.920 1.00 0.00 H new ATOM 0 HD23 LEU A 32 8.367 -0.842 -3.951 1.00 0.00 H new ATOM 490 N SER A 33 9.643 3.627 -0.665 1.00 0.00 N ATOM 491 CA SER A 33 10.660 4.503 -0.101 1.00 0.00 C ATOM 492 C SER A 33 11.227 3.871 1.197 1.00 0.00 C ATOM 493 O SER A 33 12.439 3.790 1.390 1.00 0.00 O ATOM 494 CB SER A 33 10.027 5.890 0.178 1.00 0.00 C ATOM 495 OG SER A 33 10.959 6.858 0.644 1.00 0.00 O ATOM 0 H SER A 33 8.715 4.046 -0.721 1.00 0.00 H new ATOM 0 HA SER A 33 11.485 4.630 -0.802 1.00 0.00 H new ATOM 0 HB2 SER A 33 9.560 6.258 -0.736 1.00 0.00 H new ATOM 0 HB3 SER A 33 9.234 5.776 0.917 1.00 0.00 H new ATOM 0 HG SER A 33 10.497 7.709 0.799 1.00 0.00 H new ATOM 501 N ARG A 34 10.337 3.398 2.050 1.00 0.00 N ATOM 502 CA ARG A 34 10.713 2.784 3.323 1.00 0.00 C ATOM 503 C ARG A 34 11.249 1.372 3.138 1.00 0.00 C ATOM 504 O ARG A 34 12.177 0.949 3.829 1.00 0.00 O ATOM 505 CB ARG A 34 9.508 2.755 4.254 1.00 0.00 C ATOM 506 CG ARG A 34 9.097 4.114 4.786 1.00 0.00 C ATOM 507 CD ARG A 34 7.728 4.057 5.442 1.00 0.00 C ATOM 508 NE ARG A 34 7.620 2.989 6.456 1.00 0.00 N ATOM 509 CZ ARG A 34 6.556 2.770 7.245 1.00 0.00 C ATOM 510 NH1 ARG A 34 5.552 3.653 7.297 1.00 0.00 N ATOM 511 NH2 ARG A 34 6.530 1.688 8.020 1.00 0.00 N ATOM 0 H ARG A 34 9.331 3.426 1.885 1.00 0.00 H new ATOM 0 HA ARG A 34 11.509 3.387 3.759 1.00 0.00 H new ATOM 0 HB2 ARG A 34 8.664 2.315 3.723 1.00 0.00 H new ATOM 0 HB3 ARG A 34 9.730 2.100 5.097 1.00 0.00 H new ATOM 0 HG2 ARG A 34 9.835 4.463 5.508 1.00 0.00 H new ATOM 0 HG3 ARG A 34 9.082 4.837 3.971 1.00 0.00 H new ATOM 0 HD2 ARG A 34 7.515 5.018 5.910 1.00 0.00 H new ATOM 0 HD3 ARG A 34 6.969 3.901 4.675 1.00 0.00 H new ATOM 0 HE ARG A 34 8.420 2.366 6.566 1.00 0.00 H new ATOM 0 HH11 ARG A 34 5.590 4.502 6.734 1.00 0.00 H new ATOM 0 HH12 ARG A 34 4.748 3.477 7.900 1.00 0.00 H new ATOM 0 HH21 ARG A 34 7.314 1.035 8.011 1.00 0.00 H new ATOM 0 HH22 ARG A 34 5.727 1.512 8.623 1.00 0.00 H new ATOM 525 N GLY A 35 10.682 0.665 2.201 1.00 0.00 N ATOM 526 CA GLY A 35 11.028 -0.707 1.956 1.00 0.00 C ATOM 527 C GLY A 35 12.219 -0.875 1.058 1.00 0.00 C ATOM 528 O GLY A 35 12.178 -1.635 0.087 1.00 0.00 O ATOM 0 H GLY A 35 9.959 1.029 1.580 1.00 0.00 H new ATOM 0 HA2 GLY A 35 11.229 -1.198 2.908 1.00 0.00 H new ATOM 0 HA3 GLY A 35 10.173 -1.215 1.510 1.00 0.00 H new ATOM 532 N ALA A 36 13.271 -0.167 1.359 1.00 0.00 N ATOM 533 CA ALA A 36 14.504 -0.322 0.654 1.00 0.00 C ATOM 534 C ALA A 36 15.229 -1.483 1.293 1.00 0.00 C ATOM 535 O ALA A 36 15.918 -1.325 2.316 1.00 0.00 O ATOM 536 CB ALA A 36 15.334 0.951 0.717 1.00 0.00 C ATOM 0 H ALA A 36 13.294 0.533 2.101 1.00 0.00 H new ATOM 0 HA ALA A 36 14.324 -0.517 -0.403 1.00 0.00 H new ATOM 0 HB1 ALA A 36 16.267 0.805 0.172 1.00 0.00 H new ATOM 0 HB2 ALA A 36 14.776 1.772 0.267 1.00 0.00 H new ATOM 0 HB3 ALA A 36 15.555 1.190 1.757 1.00 0.00 H new ATOM 542 N ARG A 37 15.014 -2.651 0.758 1.00 0.00 N ATOM 543 CA ARG A 37 15.550 -3.841 1.342 1.00 0.00 C ATOM 544 C ARG A 37 16.919 -4.114 0.772 1.00 0.00 C ATOM 545 O ARG A 37 17.146 -3.938 -0.429 1.00 0.00 O ATOM 546 CB ARG A 37 14.619 -5.022 1.097 1.00 0.00 C ATOM 547 CG ARG A 37 14.933 -6.226 1.963 1.00 0.00 C ATOM 548 CD ARG A 37 14.033 -7.404 1.644 1.00 0.00 C ATOM 549 NE ARG A 37 12.603 -7.053 1.680 1.00 0.00 N ATOM 550 CZ ARG A 37 11.600 -7.931 1.811 1.00 0.00 C ATOM 551 NH1 ARG A 37 11.855 -9.195 2.121 1.00 0.00 N ATOM 552 NH2 ARG A 37 10.341 -7.519 1.676 1.00 0.00 N ATOM 0 H ARG A 37 14.466 -2.802 -0.089 1.00 0.00 H new ATOM 0 HA ARG A 37 15.639 -3.700 2.419 1.00 0.00 H new ATOM 0 HB2 ARG A 37 13.591 -4.709 1.281 1.00 0.00 H new ATOM 0 HB3 ARG A 37 14.681 -5.312 0.048 1.00 0.00 H new ATOM 0 HG2 ARG A 37 15.974 -6.515 1.818 1.00 0.00 H new ATOM 0 HG3 ARG A 37 14.820 -5.957 3.013 1.00 0.00 H new ATOM 0 HD2 ARG A 37 14.283 -7.790 0.656 1.00 0.00 H new ATOM 0 HD3 ARG A 37 14.224 -8.206 2.357 1.00 0.00 H new ATOM 0 HE ARG A 37 12.358 -6.066 1.599 1.00 0.00 H new ATOM 0 HH11 ARG A 37 12.818 -9.502 2.261 1.00 0.00 H new ATOM 0 HH12 ARG A 37 11.088 -9.861 2.220 1.00 0.00 H new ATOM 0 HH21 ARG A 37 10.144 -6.539 1.474 1.00 0.00 H new ATOM 0 HH22 ARG A 37 9.574 -8.184 1.775 1.00 0.00 H new ATOM 566 N ARG A 38 17.817 -4.490 1.621 1.00 0.00 N ATOM 567 CA ARG A 38 19.160 -4.786 1.243 1.00 0.00 C ATOM 568 C ARG A 38 19.542 -6.098 1.880 1.00 0.00 C ATOM 569 O ARG A 38 19.544 -7.129 1.191 1.00 0.00 O ATOM 570 CB ARG A 38 20.083 -3.650 1.700 1.00 0.00 C ATOM 571 CG ARG A 38 21.542 -3.831 1.339 1.00 0.00 C ATOM 572 CD ARG A 38 22.364 -2.614 1.729 1.00 0.00 C ATOM 573 NE ARG A 38 21.916 -1.391 1.029 1.00 0.00 N ATOM 574 CZ ARG A 38 22.734 -0.501 0.434 1.00 0.00 C ATOM 575 NH1 ARG A 38 24.059 -0.651 0.501 1.00 0.00 N ATOM 576 NH2 ARG A 38 22.226 0.557 -0.198 1.00 0.00 N ATOM 577 OXT ARG A 38 19.737 -6.131 3.095 1.00 0.00 O ATOM 0 H ARG A 38 17.634 -4.603 2.618 1.00 0.00 H new ATOM 0 HA ARG A 38 19.255 -4.872 0.161 1.00 0.00 H new ATOM 0 HB2 ARG A 38 19.729 -2.716 1.264 1.00 0.00 H new ATOM 0 HB3 ARG A 38 20.001 -3.548 2.782 1.00 0.00 H new ATOM 0 HG2 ARG A 38 21.936 -4.714 1.841 1.00 0.00 H new ATOM 0 HG3 ARG A 38 21.634 -4.006 0.267 1.00 0.00 H new ATOM 0 HD2 ARG A 38 22.295 -2.460 2.806 1.00 0.00 H new ATOM 0 HD3 ARG A 38 23.414 -2.798 1.500 1.00 0.00 H new ATOM 0 HE ARG A 38 20.913 -1.208 0.994 1.00 0.00 H new ATOM 0 HH11 ARG A 38 24.458 -1.443 1.005 1.00 0.00 H new ATOM 0 HH12 ARG A 38 24.672 0.027 0.048 1.00 0.00 H new ATOM 0 HH21 ARG A 38 21.216 0.694 -0.232 1.00 0.00 H new ATOM 0 HH22 ARG A 38 22.847 1.229 -0.648 1.00 0.00 H new TER 591 ARG A 38 HETATM 592 ZN ZN A 101 2.822 -1.409 1.605 1.00 0.00 ZN