USER MOD reduce.3.24.130724 H: found=0, std=0, add=467, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 468 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 Set 1.1: A 37 HIS : no HD1:sc= -0.0756 K(o=0.96,f=-4.6!) USER MOD Set 1.2: A 39 THR OG1 : rot -87:sc= 1.04 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 167:sc= -0.0277 (180deg=-0.234) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=-0.28) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 ASN : amide:sc= 0 K(o=0,f=-0.84) USER MOD Single : A 30 THR OG1 : rot -55:sc= 0.148 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.02) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0.0188 USER MOD Single : A 68 LYS NZ :NH3+ 145:sc= 1.18 (180deg=0.023) USER MOD Single : A 74 ASN : amide:sc= 1.17 K(o=1.2,f=0) USER MOD Single : A 76 THR OG1 : rot 180:sc= 0.302 USER MOD ----------------------------------------------------------------- ATOM 64 N VAL A 4 6.424 -14.541 -0.904 1.00 0.00 N ATOM 65 CA VAL A 4 5.157 -14.018 -1.311 1.00 0.00 C ATOM 66 C VAL A 4 4.058 -14.561 -0.463 1.00 0.00 C ATOM 67 O VAL A 4 4.068 -15.736 -0.096 1.00 0.00 O ATOM 68 CB VAL A 4 4.948 -14.305 -2.768 1.00 0.00 C ATOM 69 CG1 VAL A 4 5.019 -15.810 -3.080 1.00 0.00 C ATOM 70 CG2 VAL A 4 3.629 -13.712 -3.290 1.00 0.00 C ATOM 0 HA VAL A 4 5.146 -12.937 -1.173 1.00 0.00 H new ATOM 0 HB VAL A 4 5.769 -13.815 -3.292 1.00 0.00 H new ATOM 0 HG11 VAL A 4 4.862 -15.968 -4.147 1.00 0.00 H new ATOM 0 HG12 VAL A 4 5.999 -16.194 -2.797 1.00 0.00 H new ATOM 0 HG13 VAL A 4 4.247 -16.335 -2.518 1.00 0.00 H new ATOM 0 HG21 VAL A 4 3.520 -13.944 -4.349 1.00 0.00 H new ATOM 0 HG22 VAL A 4 2.793 -14.140 -2.736 1.00 0.00 H new ATOM 0 HG23 VAL A 4 3.638 -12.630 -3.155 1.00 0.00 H new ATOM 80 N ILE A 5 3.043 -13.759 -0.097 1.00 0.00 N ATOM 81 CA ILE A 5 1.832 -14.292 0.442 1.00 0.00 C ATOM 82 C ILE A 5 0.863 -14.365 -0.689 1.00 0.00 C ATOM 83 O ILE A 5 0.294 -15.420 -0.962 1.00 0.00 O ATOM 84 CB ILE A 5 1.316 -13.517 1.620 1.00 0.00 C ATOM 85 CG1 ILE A 5 2.321 -13.585 2.782 1.00 0.00 C ATOM 86 CG2 ILE A 5 -0.033 -14.089 2.086 1.00 0.00 C ATOM 87 CD1 ILE A 5 3.307 -12.418 2.825 1.00 0.00 C ATOM 0 H ILE A 5 3.061 -12.742 -0.174 1.00 0.00 H new ATOM 0 HA ILE A 5 2.004 -15.285 0.857 1.00 0.00 H new ATOM 0 HB ILE A 5 1.183 -12.479 1.315 1.00 0.00 H new ATOM 0 HG12 ILE A 5 1.771 -13.616 3.722 1.00 0.00 H new ATOM 0 HG13 ILE A 5 2.881 -14.517 2.709 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -0.395 -13.517 2.941 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -0.756 -14.024 1.273 1.00 0.00 H new ATOM 0 HG23 ILE A 5 0.095 -15.132 2.375 1.00 0.00 H new ATOM 0 HD11 ILE A 5 3.980 -12.542 3.673 1.00 0.00 H new ATOM 0 HD12 ILE A 5 3.886 -12.397 1.902 1.00 0.00 H new ATOM 0 HD13 ILE A 5 2.759 -11.482 2.931 1.00 0.00 H new ATOM 99 N ALA A 6 0.712 -13.251 -1.428 1.00 0.00 N ATOM 100 CA ALA A 6 -0.047 -13.208 -2.641 1.00 0.00 C ATOM 101 C ALA A 6 0.362 -12.060 -3.498 1.00 0.00 C ATOM 102 O ALA A 6 0.824 -11.042 -2.983 1.00 0.00 O ATOM 103 CB ALA A 6 -1.543 -13.099 -2.306 1.00 0.00 C ATOM 0 H ALA A 6 1.129 -12.355 -1.176 1.00 0.00 H new ATOM 0 HA ALA A 6 0.144 -14.127 -3.196 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -2.121 -13.066 -3.229 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -1.848 -13.964 -1.717 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -1.722 -12.189 -1.733 1.00 0.00 H new ATOM 109 N THR A 7 0.038 -12.080 -4.802 1.00 0.00 N ATOM 110 CA THR A 7 0.184 -10.973 -5.697 1.00 0.00 C ATOM 111 C THR A 7 -1.132 -10.601 -6.290 1.00 0.00 C ATOM 112 O THR A 7 -2.063 -11.401 -6.359 1.00 0.00 O ATOM 113 CB THR A 7 1.139 -11.192 -6.832 1.00 0.00 C ATOM 114 OG1 THR A 7 0.777 -12.247 -7.712 1.00 0.00 O ATOM 115 CG2 THR A 7 2.522 -11.541 -6.256 1.00 0.00 C ATOM 0 H THR A 7 -0.345 -12.909 -5.256 1.00 0.00 H new ATOM 0 HA THR A 7 0.595 -10.181 -5.071 1.00 0.00 H new ATOM 0 HB THR A 7 1.131 -10.266 -7.408 1.00 0.00 H new ATOM 0 HG1 THR A 7 1.447 -12.324 -8.423 1.00 0.00 H new ATOM 0 HG21 THR A 7 3.226 -11.703 -7.072 1.00 0.00 H new ATOM 0 HG22 THR A 7 2.874 -10.720 -5.631 1.00 0.00 H new ATOM 0 HG23 THR A 7 2.448 -12.448 -5.656 1.00 0.00 H new ATOM 123 N LYS A 8 -1.308 -9.306 -6.604 1.00 0.00 N ATOM 124 CA LYS A 8 -2.524 -8.673 -7.013 1.00 0.00 C ATOM 125 C LYS A 8 -3.625 -8.782 -6.016 1.00 0.00 C ATOM 126 O LYS A 8 -4.571 -9.559 -6.139 1.00 0.00 O ATOM 127 CB LYS A 8 -2.942 -9.019 -8.452 1.00 0.00 C ATOM 128 CG LYS A 8 -1.832 -8.741 -9.467 1.00 0.00 C ATOM 129 CD LYS A 8 -2.221 -9.081 -10.908 1.00 0.00 C ATOM 130 CE LYS A 8 -1.100 -8.897 -11.932 1.00 0.00 C ATOM 131 NZ LYS A 8 0.070 -9.730 -11.576 1.00 0.00 N ATOM 0 H LYS A 8 -0.532 -8.646 -6.568 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.292 -7.608 -7.041 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.221 -10.071 -8.503 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.827 -8.441 -8.719 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.557 -7.688 -9.413 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.948 -9.316 -9.193 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.561 -10.116 -10.944 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.066 -8.457 -11.199 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.458 -9.169 -12.925 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.807 -7.848 -11.975 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.727 -9.768 -12.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.553 -9.316 -10.753 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.247 -10.693 -11.343 1.00 0.00 H new ATOM 145 N VAL A 9 -3.483 -8.012 -4.923 1.00 0.00 N ATOM 146 CA VAL A 9 -4.179 -8.148 -3.680 1.00 0.00 C ATOM 147 C VAL A 9 -4.794 -6.840 -3.317 1.00 0.00 C ATOM 148 O VAL A 9 -4.271 -5.788 -3.681 1.00 0.00 O ATOM 149 CB VAL A 9 -3.211 -8.529 -2.598 1.00 0.00 C ATOM 150 CG1 VAL A 9 -3.899 -8.696 -1.233 1.00 0.00 C ATOM 151 CG2 VAL A 9 -2.510 -9.845 -2.973 1.00 0.00 C ATOM 0 H VAL A 9 -2.828 -7.231 -4.908 1.00 0.00 H new ATOM 0 HA VAL A 9 -4.946 -8.916 -3.782 1.00 0.00 H new ATOM 0 HB VAL A 9 -2.486 -7.720 -2.510 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -3.158 -8.972 -0.483 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -4.373 -7.757 -0.947 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -4.655 -9.478 -1.300 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -1.808 -10.120 -2.186 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -3.254 -10.634 -3.087 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -1.971 -9.716 -3.912 1.00 0.00 H new ATOM 161 N LEU A 10 -5.933 -6.852 -2.603 1.00 0.00 N ATOM 162 CA LEU A 10 -6.617 -5.673 -2.168 1.00 0.00 C ATOM 163 C LEU A 10 -6.517 -5.457 -0.697 1.00 0.00 C ATOM 164 O LEU A 10 -6.270 -6.352 0.111 1.00 0.00 O ATOM 165 CB LEU A 10 -8.105 -5.727 -2.553 1.00 0.00 C ATOM 166 CG LEU A 10 -8.439 -5.358 -4.008 1.00 0.00 C ATOM 167 CD1 LEU A 10 -8.034 -3.903 -4.292 1.00 0.00 C ATOM 168 CD2 LEU A 10 -7.833 -6.347 -5.019 1.00 0.00 C ATOM 0 H LEU A 10 -6.396 -7.715 -2.317 1.00 0.00 H new ATOM 0 HA LEU A 10 -6.125 -4.841 -2.672 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -8.473 -6.735 -2.361 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -8.655 -5.056 -1.893 1.00 0.00 H new ATOM 0 HG LEU A 10 -9.518 -5.437 -4.137 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -8.275 -3.653 -5.325 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -8.577 -3.237 -3.621 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -6.962 -3.786 -4.131 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -8.098 -6.041 -6.031 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -6.748 -6.355 -4.915 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -8.223 -7.347 -4.828 1.00 0.00 H new ATOM 180 N GLY A 11 -6.748 -4.199 -0.280 1.00 0.00 N ATOM 181 CA GLY A 11 -6.770 -3.813 1.096 1.00 0.00 C ATOM 182 C GLY A 11 -7.178 -2.384 1.211 1.00 0.00 C ATOM 183 O GLY A 11 -7.358 -1.692 0.212 1.00 0.00 O ATOM 0 H GLY A 11 -6.925 -3.426 -0.922 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.464 -4.445 1.650 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -5.785 -3.957 1.540 1.00 0.00 H new ATOM 187 N THR A 12 -7.204 -1.888 2.462 1.00 0.00 N ATOM 188 CA THR A 12 -7.712 -0.594 2.795 1.00 0.00 C ATOM 189 C THR A 12 -6.573 0.191 3.349 1.00 0.00 C ATOM 190 O THR A 12 -5.824 -0.288 4.199 1.00 0.00 O ATOM 191 CB THR A 12 -8.787 -0.630 3.840 1.00 0.00 C ATOM 192 OG1 THR A 12 -9.872 -1.434 3.398 1.00 0.00 O ATOM 193 CG2 THR A 12 -9.376 0.767 4.100 1.00 0.00 C ATOM 0 H THR A 12 -6.859 -2.407 3.269 1.00 0.00 H new ATOM 0 HA THR A 12 -8.146 -0.160 1.894 1.00 0.00 H new ATOM 0 HB THR A 12 -8.324 -1.025 4.744 1.00 0.00 H new ATOM 0 HG1 THR A 12 -10.568 -1.453 4.088 1.00 0.00 H new ATOM 0 HG21 THR A 12 -10.151 0.699 4.863 1.00 0.00 H new ATOM 0 HG22 THR A 12 -8.587 1.436 4.443 1.00 0.00 H new ATOM 0 HG23 THR A 12 -9.807 1.157 3.178 1.00 0.00 H new ATOM 201 N VAL A 13 -6.343 1.415 2.839 1.00 0.00 N ATOM 202 CA VAL A 13 -5.238 2.248 3.199 1.00 0.00 C ATOM 203 C VAL A 13 -5.401 2.806 4.571 1.00 0.00 C ATOM 204 O VAL A 13 -6.483 3.262 4.936 1.00 0.00 O ATOM 205 CB VAL A 13 -5.062 3.376 2.225 1.00 0.00 C ATOM 206 CG1 VAL A 13 -3.858 4.268 2.571 1.00 0.00 C ATOM 207 CG2 VAL A 13 -4.856 2.818 0.808 1.00 0.00 C ATOM 0 H VAL A 13 -6.955 1.843 2.144 1.00 0.00 H new ATOM 0 HA VAL A 13 -4.350 1.617 3.176 1.00 0.00 H new ATOM 0 HB VAL A 13 -5.967 3.981 2.279 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -3.775 5.068 1.836 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -3.997 4.699 3.562 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -2.947 3.670 2.560 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -4.729 3.643 0.107 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -3.967 2.187 0.791 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -5.726 2.227 0.520 1.00 0.00 H new ATOM 217 N LYS A 14 -4.347 2.805 5.407 1.00 0.00 N ATOM 218 CA LYS A 14 -4.379 3.445 6.686 1.00 0.00 C ATOM 219 C LYS A 14 -3.812 4.819 6.588 1.00 0.00 C ATOM 220 O LYS A 14 -4.488 5.742 6.137 1.00 0.00 O ATOM 221 CB LYS A 14 -3.706 2.563 7.752 1.00 0.00 C ATOM 222 CG LYS A 14 -4.428 1.232 7.974 1.00 0.00 C ATOM 223 CD LYS A 14 -5.848 1.346 8.531 1.00 0.00 C ATOM 224 CE LYS A 14 -5.908 1.911 9.951 1.00 0.00 C ATOM 225 NZ LYS A 14 -7.279 1.864 10.507 1.00 0.00 N ATOM 0 H LYS A 14 -3.458 2.353 5.192 1.00 0.00 H new ATOM 0 HA LYS A 14 -5.411 3.566 7.014 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.676 2.365 7.454 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.666 3.109 8.694 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.469 0.697 7.025 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.835 0.625 8.657 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.438 1.982 7.871 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -6.313 0.360 8.522 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.235 1.345 10.595 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.553 2.942 9.947 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -7.277 2.256 11.470 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -7.917 2.425 9.907 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -7.609 0.878 10.535 1.00 0.00 H new ATOM 239 N TRP A 15 -2.548 5.048 6.990 1.00 0.00 N ATOM 240 CA TRP A 15 -1.965 6.354 6.963 1.00 0.00 C ATOM 241 C TRP A 15 -0.635 6.341 6.292 1.00 0.00 C ATOM 242 O TRP A 15 0.046 5.319 6.220 1.00 0.00 O ATOM 243 CB TRP A 15 -1.783 6.926 8.380 1.00 0.00 C ATOM 244 CG TRP A 15 -3.066 7.150 9.145 1.00 0.00 C ATOM 245 CD1 TRP A 15 -4.077 8.032 8.895 1.00 0.00 C ATOM 246 CD2 TRP A 15 -3.379 6.522 10.402 1.00 0.00 C ATOM 247 NE1 TRP A 15 -4.973 8.028 9.932 1.00 0.00 N ATOM 248 CE2 TRP A 15 -4.571 7.097 10.860 1.00 0.00 C ATOM 249 CE3 TRP A 15 -2.731 5.567 11.136 1.00 0.00 C ATOM 250 CZ2 TRP A 15 -5.111 6.725 12.060 1.00 0.00 C ATOM 251 CZ3 TRP A 15 -3.284 5.199 12.340 1.00 0.00 C ATOM 252 CH2 TRP A 15 -4.451 5.769 12.794 1.00 0.00 C ATOM 0 H TRP A 15 -1.924 4.320 7.337 1.00 0.00 H new ATOM 0 HA TRP A 15 -2.656 6.984 6.403 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -1.150 6.247 8.952 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -1.250 7.874 8.308 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -4.159 8.644 8.009 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -5.802 8.619 10.003 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -1.815 5.117 10.782 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -6.028 7.169 12.420 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -2.793 4.448 12.941 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -4.856 5.459 13.746 1.00 0.00 H new ATOM 263 N PHE A 16 -0.215 7.515 5.787 1.00 0.00 N ATOM 264 CA PHE A 16 1.080 7.766 5.235 1.00 0.00 C ATOM 265 C PHE A 16 1.903 8.543 6.204 1.00 0.00 C ATOM 266 O PHE A 16 1.425 9.417 6.926 1.00 0.00 O ATOM 267 CB PHE A 16 0.985 8.527 3.902 1.00 0.00 C ATOM 268 CG PHE A 16 0.326 7.682 2.867 1.00 0.00 C ATOM 269 CD1 PHE A 16 1.012 6.632 2.305 1.00 0.00 C ATOM 270 CD2 PHE A 16 -0.952 7.953 2.436 1.00 0.00 C ATOM 271 CE1 PHE A 16 0.436 5.870 1.315 1.00 0.00 C ATOM 272 CE2 PHE A 16 -1.534 7.200 1.444 1.00 0.00 C ATOM 273 CZ PHE A 16 -0.839 6.152 0.887 1.00 0.00 C ATOM 0 H PHE A 16 -0.817 8.338 5.763 1.00 0.00 H new ATOM 0 HA PHE A 16 1.555 6.804 5.041 1.00 0.00 H new ATOM 0 HB2 PHE A 16 0.420 9.449 4.042 1.00 0.00 H new ATOM 0 HB3 PHE A 16 1.982 8.812 3.567 1.00 0.00 H new ATOM 0 HD1 PHE A 16 2.012 6.403 2.643 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -1.504 8.767 2.882 1.00 0.00 H new ATOM 0 HE1 PHE A 16 0.985 5.051 0.875 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -2.533 7.430 1.104 1.00 0.00 H new ATOM 0 HZ PHE A 16 -1.295 5.551 0.114 1.00 0.00 H new ATOM 283 N ASN A 17 3.208 8.227 6.280 1.00 0.00 N ATOM 284 CA ASN A 17 4.155 8.785 7.195 1.00 0.00 C ATOM 285 C ASN A 17 5.219 9.489 6.425 1.00 0.00 C ATOM 286 O ASN A 17 6.127 8.846 5.900 1.00 0.00 O ATOM 287 CB ASN A 17 4.745 7.615 8.002 1.00 0.00 C ATOM 288 CG ASN A 17 5.678 8.073 9.114 1.00 0.00 C ATOM 289 OD1 ASN A 17 5.240 8.545 10.163 1.00 0.00 O ATOM 290 ND2 ASN A 17 7.010 7.907 8.894 1.00 0.00 N ATOM 0 H ASN A 17 3.629 7.535 5.660 1.00 0.00 H new ATOM 0 HA ASN A 17 3.692 9.507 7.868 1.00 0.00 H new ATOM 0 HB2 ASN A 17 3.932 7.032 8.434 1.00 0.00 H new ATOM 0 HB3 ASN A 17 5.289 6.953 7.328 1.00 0.00 H new ATOM 0 HD21 ASN A 17 7.683 8.177 9.611 1.00 0.00 H new ATOM 0 HD22 ASN A 17 7.336 7.512 8.012 1.00 0.00 H new ATOM 297 N VAL A 18 5.172 10.828 6.310 1.00 0.00 N ATOM 298 CA VAL A 18 5.826 11.562 5.271 1.00 0.00 C ATOM 299 C VAL A 18 7.251 11.873 5.573 1.00 0.00 C ATOM 300 O VAL A 18 8.075 11.975 4.666 1.00 0.00 O ATOM 301 CB VAL A 18 5.048 12.791 4.905 1.00 0.00 C ATOM 302 CG1 VAL A 18 5.645 13.481 3.667 1.00 0.00 C ATOM 303 CG2 VAL A 18 3.593 12.397 4.596 1.00 0.00 C ATOM 0 H VAL A 18 4.661 11.421 6.964 1.00 0.00 H new ATOM 0 HA VAL A 18 5.850 10.907 4.400 1.00 0.00 H new ATOM 0 HB VAL A 18 5.091 13.483 5.746 1.00 0.00 H new ATOM 0 HG11 VAL A 18 5.059 14.368 3.427 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.675 13.771 3.874 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.625 12.793 2.822 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.024 13.287 4.329 1.00 0.00 H new ATOM 0 HG22 VAL A 18 3.576 11.693 3.764 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.148 11.931 5.475 1.00 0.00 H new ATOM 313 N ARG A 19 7.639 12.035 6.851 1.00 0.00 N ATOM 314 CA ARG A 19 8.985 12.330 7.233 1.00 0.00 C ATOM 315 C ARG A 19 9.967 11.305 6.776 1.00 0.00 C ATOM 316 O ARG A 19 10.887 11.580 6.008 1.00 0.00 O ATOM 317 CB ARG A 19 9.106 12.504 8.755 1.00 0.00 C ATOM 318 CG ARG A 19 8.436 13.773 9.288 1.00 0.00 C ATOM 319 CD ARG A 19 8.740 14.077 10.757 1.00 0.00 C ATOM 320 NE ARG A 19 7.905 13.188 11.614 1.00 0.00 N ATOM 321 CZ ARG A 19 7.638 13.471 12.923 1.00 0.00 C ATOM 322 NH1 ARG A 19 8.371 14.379 13.631 1.00 0.00 N ATOM 323 NH2 ARG A 19 6.611 12.821 13.543 1.00 0.00 N ATOM 0 H ARG A 19 6.998 11.959 7.641 1.00 0.00 H new ATOM 0 HA ARG A 19 9.230 13.267 6.733 1.00 0.00 H new ATOM 0 HB2 ARG A 19 8.664 11.637 9.246 1.00 0.00 H new ATOM 0 HB3 ARG A 19 10.162 12.520 9.026 1.00 0.00 H new ATOM 0 HG2 ARG A 19 8.754 14.620 8.681 1.00 0.00 H new ATOM 0 HG3 ARG A 19 7.357 13.679 9.164 1.00 0.00 H new ATOM 0 HD2 ARG A 19 9.798 13.916 10.965 1.00 0.00 H new ATOM 0 HD3 ARG A 19 8.527 15.123 10.978 1.00 0.00 H new ATOM 0 HE ARG A 19 7.518 12.336 11.207 1.00 0.00 H new ATOM 0 HH11 ARG A 19 9.145 14.870 13.183 1.00 0.00 H new ATOM 0 HH12 ARG A 19 8.145 14.567 14.608 1.00 0.00 H new ATOM 0 HH21 ARG A 19 6.057 12.136 13.029 1.00 0.00 H new ATOM 0 HH22 ARG A 19 6.398 13.020 14.520 1.00 0.00 H new ATOM 337 N ASN A 20 9.790 10.045 7.215 1.00 0.00 N ATOM 338 CA ASN A 20 10.582 8.944 6.763 1.00 0.00 C ATOM 339 C ASN A 20 10.173 8.437 5.422 1.00 0.00 C ATOM 340 O ASN A 20 11.038 8.099 4.616 1.00 0.00 O ATOM 341 CB ASN A 20 10.586 7.808 7.800 1.00 0.00 C ATOM 342 CG ASN A 20 11.227 8.304 9.089 1.00 0.00 C ATOM 343 OD1 ASN A 20 10.634 9.067 9.851 1.00 0.00 O ATOM 344 ND2 ASN A 20 12.498 7.892 9.349 1.00 0.00 N ATOM 0 H ASN A 20 9.080 9.786 7.900 1.00 0.00 H new ATOM 0 HA ASN A 20 11.598 9.323 6.651 1.00 0.00 H new ATOM 0 HB2 ASN A 20 9.567 7.473 7.993 1.00 0.00 H new ATOM 0 HB3 ASN A 20 11.136 6.950 7.414 1.00 0.00 H new ATOM 0 HD21 ASN A 20 12.977 8.216 10.189 1.00 0.00 H new ATOM 0 HD22 ASN A 20 12.971 7.259 8.704 1.00 0.00 H new ATOM 351 N GLY A 21 8.870 8.393 5.094 1.00 0.00 N ATOM 352 CA GLY A 21 8.408 8.017 3.794 1.00 0.00 C ATOM 353 C GLY A 21 7.826 6.647 3.726 1.00 0.00 C ATOM 354 O GLY A 21 8.226 5.830 2.898 1.00 0.00 O ATOM 0 H GLY A 21 8.121 8.624 5.746 1.00 0.00 H new ATOM 0 HA2 GLY A 21 7.657 8.735 3.466 1.00 0.00 H new ATOM 0 HA3 GLY A 21 9.240 8.082 3.092 1.00 0.00 H new ATOM 358 N TYR A 22 6.845 6.349 4.597 1.00 0.00 N ATOM 359 CA TYR A 22 6.216 5.067 4.676 1.00 0.00 C ATOM 360 C TYR A 22 4.739 5.208 4.541 1.00 0.00 C ATOM 361 O TYR A 22 4.193 6.311 4.518 1.00 0.00 O ATOM 362 CB TYR A 22 6.491 4.323 5.993 1.00 0.00 C ATOM 363 CG TYR A 22 7.930 4.274 6.376 1.00 0.00 C ATOM 364 CD1 TYR A 22 8.912 4.021 5.447 1.00 0.00 C ATOM 365 CD2 TYR A 22 8.289 4.461 7.690 1.00 0.00 C ATOM 366 CE1 TYR A 22 10.239 4.024 5.810 1.00 0.00 C ATOM 367 CE2 TYR A 22 9.611 4.425 8.072 1.00 0.00 C ATOM 368 CZ TYR A 22 10.587 4.217 7.127 1.00 0.00 C ATOM 369 OH TYR A 22 11.948 4.188 7.496 1.00 0.00 O ATOM 0 H TYR A 22 6.477 7.023 5.269 1.00 0.00 H new ATOM 0 HA TYR A 22 6.644 4.485 3.860 1.00 0.00 H new ATOM 0 HB2 TYR A 22 5.929 4.804 6.794 1.00 0.00 H new ATOM 0 HB3 TYR A 22 6.114 3.304 5.907 1.00 0.00 H new ATOM 0 HD1 TYR A 22 8.639 3.818 4.422 1.00 0.00 H new ATOM 0 HD2 TYR A 22 7.524 4.638 8.432 1.00 0.00 H new ATOM 0 HE1 TYR A 22 11.005 3.875 5.063 1.00 0.00 H new ATOM 0 HE2 TYR A 22 9.880 4.560 9.109 1.00 0.00 H new ATOM 0 HH TYR A 22 12.029 4.342 8.460 1.00 0.00 H new ATOM 379 N GLY A 23 4.023 4.071 4.493 1.00 0.00 N ATOM 380 CA GLY A 23 2.611 3.985 4.704 1.00 0.00 C ATOM 381 C GLY A 23 2.295 2.577 5.077 1.00 0.00 C ATOM 382 O GLY A 23 3.188 1.732 5.088 1.00 0.00 O ATOM 0 H GLY A 23 4.450 3.166 4.297 1.00 0.00 H new ATOM 0 HA2 GLY A 23 2.300 4.669 5.493 1.00 0.00 H new ATOM 0 HA3 GLY A 23 2.071 4.272 3.802 1.00 0.00 H new ATOM 386 N PHE A 24 1.026 2.266 5.401 1.00 0.00 N ATOM 387 CA PHE A 24 0.638 0.917 5.670 1.00 0.00 C ATOM 388 C PHE A 24 -0.781 0.638 5.311 1.00 0.00 C ATOM 389 O PHE A 24 -1.633 1.521 5.236 1.00 0.00 O ATOM 390 CB PHE A 24 1.015 0.414 7.074 1.00 0.00 C ATOM 391 CG PHE A 24 0.322 1.105 8.198 1.00 0.00 C ATOM 392 CD1 PHE A 24 0.679 2.373 8.591 1.00 0.00 C ATOM 393 CD2 PHE A 24 -0.634 0.432 8.923 1.00 0.00 C ATOM 394 CE1 PHE A 24 0.093 2.967 9.684 1.00 0.00 C ATOM 395 CE2 PHE A 24 -1.227 1.011 10.020 1.00 0.00 C ATOM 396 CZ PHE A 24 -0.867 2.283 10.394 1.00 0.00 C ATOM 0 H PHE A 24 0.271 2.948 5.476 1.00 0.00 H new ATOM 0 HA PHE A 24 1.247 0.317 4.994 1.00 0.00 H new ATOM 0 HB2 PHE A 24 0.796 -0.652 7.132 1.00 0.00 H new ATOM 0 HB3 PHE A 24 2.091 0.526 7.207 1.00 0.00 H new ATOM 0 HD1 PHE A 24 1.431 2.911 8.033 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -0.923 -0.565 8.626 1.00 0.00 H new ATOM 0 HE1 PHE A 24 0.384 3.963 9.983 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -1.971 0.469 10.584 1.00 0.00 H new ATOM 0 HZ PHE A 24 -1.339 2.747 11.247 1.00 0.00 H new ATOM 406 N ILE A 25 -1.072 -0.640 5.009 1.00 0.00 N ATOM 407 CA ILE A 25 -2.318 -1.110 4.488 1.00 0.00 C ATOM 408 C ILE A 25 -2.853 -2.178 5.378 1.00 0.00 C ATOM 409 O ILE A 25 -2.111 -2.966 5.962 1.00 0.00 O ATOM 410 CB ILE A 25 -2.200 -1.677 3.104 1.00 0.00 C ATOM 411 CG1 ILE A 25 -1.096 -0.946 2.319 1.00 0.00 C ATOM 412 CG2 ILE A 25 -3.550 -1.558 2.377 1.00 0.00 C ATOM 413 CD1 ILE A 25 -0.922 -1.331 0.850 1.00 0.00 C ATOM 0 H ILE A 25 -0.394 -1.391 5.137 1.00 0.00 H new ATOM 0 HA ILE A 25 -2.983 -0.248 4.444 1.00 0.00 H new ATOM 0 HB ILE A 25 -1.929 -2.731 3.172 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -1.297 0.124 2.368 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -0.148 -1.116 2.829 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -3.460 -1.971 1.372 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -4.311 -2.110 2.929 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -3.838 -0.509 2.313 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -0.114 -0.744 0.413 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -0.681 -2.391 0.778 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -1.847 -1.132 0.310 1.00 0.00 H new ATOM 425 N ASN A 26 -4.190 -2.275 5.496 1.00 0.00 N ATOM 426 CA ASN A 26 -4.870 -3.376 6.104 1.00 0.00 C ATOM 427 C ASN A 26 -5.344 -4.262 5.004 1.00 0.00 C ATOM 428 O ASN A 26 -6.398 -4.038 4.410 1.00 0.00 O ATOM 429 CB ASN A 26 -6.002 -2.839 6.995 1.00 0.00 C ATOM 430 CG ASN A 26 -6.555 -3.877 7.961 1.00 0.00 C ATOM 431 OD1 ASN A 26 -6.188 -3.940 9.134 1.00 0.00 O ATOM 432 ND2 ASN A 26 -7.522 -4.709 7.489 1.00 0.00 N ATOM 0 H ASN A 26 -4.824 -1.554 5.152 1.00 0.00 H new ATOM 0 HA ASN A 26 -4.223 -3.962 6.757 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -5.633 -1.985 7.563 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -6.811 -2.475 6.362 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -7.952 -5.395 8.109 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -7.817 -4.647 6.515 1.00 0.00 H new ATOM 439 N ARG A 27 -4.557 -5.288 4.640 1.00 0.00 N ATOM 440 CA ARG A 27 -4.869 -6.260 3.638 1.00 0.00 C ATOM 441 C ARG A 27 -6.003 -7.171 3.963 1.00 0.00 C ATOM 442 O ARG A 27 -6.057 -7.782 5.030 1.00 0.00 O ATOM 443 CB ARG A 27 -3.582 -7.060 3.373 1.00 0.00 C ATOM 444 CG ARG A 27 -3.674 -8.141 2.293 1.00 0.00 C ATOM 445 CD ARG A 27 -3.889 -9.572 2.788 1.00 0.00 C ATOM 446 NE ARG A 27 -4.225 -10.394 1.591 1.00 0.00 N ATOM 447 CZ ARG A 27 -3.710 -11.624 1.300 1.00 0.00 C ATOM 448 NH1 ARG A 27 -2.921 -12.328 2.162 1.00 0.00 N ATOM 449 NH2 ARG A 27 -4.035 -12.246 0.130 1.00 0.00 N ATOM 0 H ARG A 27 -3.647 -5.449 5.071 1.00 0.00 H new ATOM 0 HA ARG A 27 -5.217 -5.725 2.754 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -2.794 -6.361 3.093 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -3.272 -7.532 4.306 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -4.492 -7.884 1.620 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -2.757 -8.116 1.704 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -2.992 -9.951 3.278 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -4.694 -9.611 3.522 1.00 0.00 H new ATOM 0 HE ARG A 27 -4.898 -10.003 0.932 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -2.690 -11.938 3.076 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -2.563 -13.244 1.893 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -4.665 -11.792 -0.531 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -3.648 -13.165 -0.084 1.00 0.00 H new ATOM 463 N ASN A 28 -6.949 -7.311 3.019 1.00 0.00 N ATOM 464 CA ASN A 28 -8.227 -7.923 3.216 1.00 0.00 C ATOM 465 C ASN A 28 -8.224 -9.410 3.125 1.00 0.00 C ATOM 466 O ASN A 28 -8.781 -10.009 2.205 1.00 0.00 O ATOM 467 CB ASN A 28 -9.166 -7.284 2.178 1.00 0.00 C ATOM 468 CG ASN A 28 -10.640 -7.549 2.452 1.00 0.00 C ATOM 469 OD1 ASN A 28 -11.048 -7.865 3.569 1.00 0.00 O ATOM 470 ND2 ASN A 28 -11.470 -7.384 1.388 1.00 0.00 N ATOM 0 H ASN A 28 -6.815 -6.978 2.064 1.00 0.00 H new ATOM 0 HA ASN A 28 -8.560 -7.742 4.238 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -8.995 -6.208 2.159 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -8.914 -7.664 1.188 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -12.474 -7.523 1.498 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -11.088 -7.121 0.479 1.00 0.00 H new ATOM 477 N ASP A 29 -7.585 -10.091 4.093 1.00 0.00 N ATOM 478 CA ASP A 29 -7.657 -11.510 4.247 1.00 0.00 C ATOM 479 C ASP A 29 -7.932 -11.836 5.675 1.00 0.00 C ATOM 480 O ASP A 29 -9.053 -12.189 6.035 1.00 0.00 O ATOM 481 CB ASP A 29 -6.393 -12.207 3.713 1.00 0.00 C ATOM 482 CG ASP A 29 -6.618 -13.708 3.615 1.00 0.00 C ATOM 483 OD1 ASP A 29 -7.211 -14.152 2.594 1.00 0.00 O ATOM 484 OD2 ASP A 29 -6.248 -14.462 4.555 1.00 0.00 O ATOM 0 H ASP A 29 -6.998 -9.637 4.793 1.00 0.00 H new ATOM 0 HA ASP A 29 -8.480 -11.895 3.644 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -6.136 -11.806 2.732 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -5.550 -12.001 4.373 1.00 0.00 H new ATOM 489 N THR A 30 -6.942 -11.663 6.570 1.00 0.00 N ATOM 490 CA THR A 30 -7.126 -11.882 7.971 1.00 0.00 C ATOM 491 C THR A 30 -6.541 -10.666 8.604 1.00 0.00 C ATOM 492 O THR A 30 -5.891 -10.691 9.648 1.00 0.00 O ATOM 493 CB THR A 30 -6.554 -13.180 8.457 1.00 0.00 C ATOM 494 OG1 THR A 30 -6.840 -13.419 9.828 1.00 0.00 O ATOM 495 CG2 THR A 30 -5.031 -13.286 8.265 1.00 0.00 C ATOM 0 H THR A 30 -5.999 -11.367 6.317 1.00 0.00 H new ATOM 0 HA THR A 30 -8.176 -12.002 8.240 1.00 0.00 H new ATOM 0 HB THR A 30 -7.042 -13.933 7.838 1.00 0.00 H new ATOM 0 HG1 THR A 30 -6.526 -12.662 10.365 1.00 0.00 H new ATOM 0 HG21 THR A 30 -4.683 -14.249 8.638 1.00 0.00 H new ATOM 0 HG22 THR A 30 -4.791 -13.199 7.205 1.00 0.00 H new ATOM 0 HG23 THR A 30 -4.538 -12.485 8.816 1.00 0.00 H new ATOM 503 N LYS A 31 -6.785 -9.523 7.938 1.00 0.00 N ATOM 504 CA LYS A 31 -6.348 -8.216 8.323 1.00 0.00 C ATOM 505 C LYS A 31 -4.872 -8.083 8.467 1.00 0.00 C ATOM 506 O LYS A 31 -4.348 -7.981 9.576 1.00 0.00 O ATOM 507 CB LYS A 31 -7.066 -7.774 9.609 1.00 0.00 C ATOM 508 CG LYS A 31 -8.594 -7.705 9.554 1.00 0.00 C ATOM 509 CD LYS A 31 -9.314 -9.022 9.852 1.00 0.00 C ATOM 510 CE LYS A 31 -10.830 -8.880 10.012 1.00 0.00 C ATOM 511 NZ LYS A 31 -11.508 -10.195 10.021 1.00 0.00 N ATOM 0 H LYS A 31 -7.324 -9.512 7.072 1.00 0.00 H new ATOM 0 HA LYS A 31 -6.619 -7.552 7.502 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -6.785 -8.460 10.408 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -6.691 -6.789 9.887 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -8.934 -6.954 10.266 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -8.891 -7.362 8.563 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -9.108 -9.727 9.047 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -8.901 -9.452 10.765 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -11.049 -8.352 10.940 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -11.226 -8.273 9.198 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -12.533 -10.056 10.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -11.320 -10.689 9.125 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -11.149 -10.765 10.813 1.00 0.00 H new ATOM 525 N GLU A 32 -4.096 -8.129 7.369 1.00 0.00 N ATOM 526 CA GLU A 32 -2.678 -8.293 7.465 1.00 0.00 C ATOM 527 C GLU A 32 -2.006 -6.983 7.235 1.00 0.00 C ATOM 528 O GLU A 32 -2.449 -6.155 6.440 1.00 0.00 O ATOM 529 CB GLU A 32 -2.239 -9.382 6.472 1.00 0.00 C ATOM 530 CG GLU A 32 -2.848 -10.743 6.819 1.00 0.00 C ATOM 531 CD GLU A 32 -2.374 -11.829 5.864 1.00 0.00 C ATOM 532 OE1 GLU A 32 -3.002 -11.997 4.785 1.00 0.00 O ATOM 533 OE2 GLU A 32 -1.393 -12.541 6.209 1.00 0.00 O ATOM 0 H GLU A 32 -4.450 -8.053 6.415 1.00 0.00 H new ATOM 0 HA GLU A 32 -2.385 -8.621 8.462 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -2.537 -9.096 5.463 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -1.152 -9.459 6.473 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -2.579 -11.013 7.840 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -3.935 -10.675 6.783 1.00 0.00 H new ATOM 540 N ASP A 33 -0.924 -6.726 7.990 1.00 0.00 N ATOM 541 CA ASP A 33 -0.375 -5.417 8.163 1.00 0.00 C ATOM 542 C ASP A 33 0.703 -5.225 7.153 1.00 0.00 C ATOM 543 O ASP A 33 1.821 -5.714 7.305 1.00 0.00 O ATOM 544 CB ASP A 33 0.101 -5.264 9.618 1.00 0.00 C ATOM 545 CG ASP A 33 0.490 -3.832 9.953 1.00 0.00 C ATOM 546 OD1 ASP A 33 -0.397 -2.940 9.883 1.00 0.00 O ATOM 547 OD2 ASP A 33 1.670 -3.593 10.325 1.00 0.00 O ATOM 0 H ASP A 33 -0.415 -7.451 8.496 1.00 0.00 H new ATOM 0 HA ASP A 33 -1.115 -4.634 7.996 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -0.691 -5.590 10.293 1.00 0.00 H new ATOM 0 HB3 ASP A 33 0.955 -5.919 9.789 1.00 0.00 H new ATOM 552 N VAL A 34 0.434 -4.444 6.092 1.00 0.00 N ATOM 553 CA VAL A 34 1.300 -4.426 4.954 1.00 0.00 C ATOM 554 C VAL A 34 2.025 -3.125 4.913 1.00 0.00 C ATOM 555 O VAL A 34 1.433 -2.054 4.793 1.00 0.00 O ATOM 556 CB VAL A 34 0.569 -4.638 3.661 1.00 0.00 C ATOM 557 CG1 VAL A 34 1.556 -4.635 2.481 1.00 0.00 C ATOM 558 CG2 VAL A 34 -0.155 -5.993 3.709 1.00 0.00 C ATOM 0 H VAL A 34 -0.377 -3.829 6.021 1.00 0.00 H new ATOM 0 HA VAL A 34 1.999 -5.255 5.062 1.00 0.00 H new ATOM 0 HB VAL A 34 -0.150 -3.831 3.523 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.011 -4.790 1.550 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.074 -3.677 2.443 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.283 -5.436 2.613 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -0.689 -6.154 2.772 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.574 -6.790 3.853 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -0.865 -5.997 4.536 1.00 0.00 H new ATOM 568 N PHE A 35 3.362 -3.190 5.046 1.00 0.00 N ATOM 569 CA PHE A 35 4.248 -2.069 5.003 1.00 0.00 C ATOM 570 C PHE A 35 4.566 -1.639 3.612 1.00 0.00 C ATOM 571 O PHE A 35 4.734 -2.463 2.714 1.00 0.00 O ATOM 572 CB PHE A 35 5.550 -2.466 5.720 1.00 0.00 C ATOM 573 CG PHE A 35 6.450 -1.318 6.025 1.00 0.00 C ATOM 574 CD1 PHE A 35 6.285 -0.591 7.180 1.00 0.00 C ATOM 575 CD2 PHE A 35 7.467 -0.996 5.159 1.00 0.00 C ATOM 576 CE1 PHE A 35 7.144 0.442 7.479 1.00 0.00 C ATOM 577 CE2 PHE A 35 8.327 0.035 5.456 1.00 0.00 C ATOM 578 CZ PHE A 35 8.180 0.744 6.626 1.00 0.00 C ATOM 0 H PHE A 35 3.851 -4.073 5.191 1.00 0.00 H new ATOM 0 HA PHE A 35 3.757 -1.227 5.491 1.00 0.00 H new ATOM 0 HB2 PHE A 35 5.299 -2.975 6.651 1.00 0.00 H new ATOM 0 HB3 PHE A 35 6.090 -3.182 5.101 1.00 0.00 H new ATOM 0 HD1 PHE A 35 5.478 -0.832 7.856 1.00 0.00 H new ATOM 0 HD2 PHE A 35 7.591 -1.554 4.243 1.00 0.00 H new ATOM 0 HE1 PHE A 35 7.005 1.016 8.383 1.00 0.00 H new ATOM 0 HE2 PHE A 35 9.120 0.289 4.769 1.00 0.00 H new ATOM 0 HZ PHE A 35 8.874 1.533 6.873 1.00 0.00 H new ATOM 588 N VAL A 36 4.521 -0.325 3.331 1.00 0.00 N ATOM 589 CA VAL A 36 4.705 0.207 2.016 1.00 0.00 C ATOM 590 C VAL A 36 5.771 1.247 2.005 1.00 0.00 C ATOM 591 O VAL A 36 5.692 2.256 2.704 1.00 0.00 O ATOM 592 CB VAL A 36 3.426 0.787 1.486 1.00 0.00 C ATOM 593 CG1 VAL A 36 3.603 1.264 0.035 1.00 0.00 C ATOM 594 CG2 VAL A 36 2.292 -0.250 1.558 1.00 0.00 C ATOM 0 H VAL A 36 4.352 0.389 4.039 1.00 0.00 H new ATOM 0 HA VAL A 36 5.011 -0.616 1.371 1.00 0.00 H new ATOM 0 HB VAL A 36 3.163 1.644 2.107 1.00 0.00 H new ATOM 0 HG11 VAL A 36 2.663 1.680 -0.328 1.00 0.00 H new ATOM 0 HG12 VAL A 36 4.378 2.029 -0.004 1.00 0.00 H new ATOM 0 HG13 VAL A 36 3.893 0.421 -0.592 1.00 0.00 H new ATOM 0 HG21 VAL A 36 1.373 0.188 1.170 1.00 0.00 H new ATOM 0 HG22 VAL A 36 2.558 -1.122 0.961 1.00 0.00 H new ATOM 0 HG23 VAL A 36 2.140 -0.552 2.594 1.00 0.00 H new ATOM 604 N HIS A 37 6.810 1.059 1.170 1.00 0.00 N ATOM 605 CA HIS A 37 7.862 1.998 0.934 1.00 0.00 C ATOM 606 C HIS A 37 7.671 2.754 -0.336 1.00 0.00 C ATOM 607 O HIS A 37 6.824 2.437 -1.169 1.00 0.00 O ATOM 608 CB HIS A 37 9.208 1.253 0.906 1.00 0.00 C ATOM 609 CG HIS A 37 10.435 2.116 0.909 1.00 0.00 C ATOM 610 ND1 HIS A 37 11.427 2.036 -0.047 1.00 0.00 N ATOM 611 CD2 HIS A 37 10.875 3.030 1.814 1.00 0.00 C ATOM 612 CE1 HIS A 37 12.411 2.900 0.321 1.00 0.00 C ATOM 613 NE2 HIS A 37 12.109 3.526 1.445 1.00 0.00 N ATOM 0 H HIS A 37 6.921 0.201 0.629 1.00 0.00 H new ATOM 0 HA HIS A 37 7.850 2.726 1.745 1.00 0.00 H new ATOM 0 HB2 HIS A 37 9.252 0.590 1.770 1.00 0.00 H new ATOM 0 HB3 HIS A 37 9.233 0.622 0.018 1.00 0.00 H new ATOM 0 HD2 HIS A 37 10.333 3.327 2.700 1.00 0.00 H new ATOM 0 HE1 HIS A 37 13.324 3.055 -0.235 1.00 0.00 H new ATOM 0 HE2 HIS A 37 12.668 4.225 1.934 1.00 0.00 H new ATOM 621 N GLN A 38 8.476 3.804 -0.574 1.00 0.00 N ATOM 622 CA GLN A 38 8.340 4.690 -1.689 1.00 0.00 C ATOM 623 C GLN A 38 8.657 4.085 -3.013 1.00 0.00 C ATOM 624 O GLN A 38 8.206 4.532 -4.067 1.00 0.00 O ATOM 625 CB GLN A 38 9.221 5.936 -1.502 1.00 0.00 C ATOM 626 CG GLN A 38 8.963 6.674 -0.186 1.00 0.00 C ATOM 627 CD GLN A 38 9.726 7.990 -0.113 1.00 0.00 C ATOM 628 OE1 GLN A 38 10.793 8.093 0.490 1.00 0.00 O ATOM 629 NE2 GLN A 38 9.162 9.048 -0.755 1.00 0.00 N ATOM 0 H GLN A 38 9.256 4.047 0.037 1.00 0.00 H new ATOM 0 HA GLN A 38 7.281 4.948 -1.704 1.00 0.00 H new ATOM 0 HB2 GLN A 38 10.269 5.640 -1.544 1.00 0.00 H new ATOM 0 HB3 GLN A 38 9.050 6.620 -2.333 1.00 0.00 H new ATOM 0 HG2 GLN A 38 7.895 6.867 -0.082 1.00 0.00 H new ATOM 0 HG3 GLN A 38 9.255 6.038 0.650 1.00 0.00 H new ATOM 0 HE21 GLN A 38 8.276 8.933 -1.247 1.00 0.00 H new ATOM 0 HE22 GLN A 38 9.625 9.957 -0.744 1.00 0.00 H new ATOM 638 N THR A 39 9.448 2.998 -3.023 1.00 0.00 N ATOM 639 CA THR A 39 9.807 2.212 -4.162 1.00 0.00 C ATOM 640 C THR A 39 8.680 1.398 -4.698 1.00 0.00 C ATOM 641 O THR A 39 8.629 1.059 -5.879 1.00 0.00 O ATOM 642 CB THR A 39 10.955 1.299 -3.843 1.00 0.00 C ATOM 643 OG1 THR A 39 10.786 0.689 -2.572 1.00 0.00 O ATOM 644 CG2 THR A 39 12.232 2.150 -3.747 1.00 0.00 C ATOM 0 H THR A 39 9.869 2.641 -2.165 1.00 0.00 H new ATOM 0 HA THR A 39 10.095 2.929 -4.931 1.00 0.00 H new ATOM 0 HB THR A 39 11.011 0.536 -4.619 1.00 0.00 H new ATOM 0 HG1 THR A 39 11.150 1.276 -1.877 1.00 0.00 H new ATOM 0 HG21 THR A 39 13.081 1.507 -3.515 1.00 0.00 H new ATOM 0 HG22 THR A 39 12.406 2.653 -4.698 1.00 0.00 H new ATOM 0 HG23 THR A 39 12.115 2.894 -2.959 1.00 0.00 H new ATOM 652 N ALA A 40 7.692 1.067 -3.847 1.00 0.00 N ATOM 653 CA ALA A 40 6.545 0.291 -4.204 1.00 0.00 C ATOM 654 C ALA A 40 5.471 1.095 -4.851 1.00 0.00 C ATOM 655 O ALA A 40 4.737 0.617 -5.714 1.00 0.00 O ATOM 656 CB ALA A 40 6.039 -0.389 -2.921 1.00 0.00 C ATOM 0 H ALA A 40 7.693 1.353 -2.868 1.00 0.00 H new ATOM 0 HA ALA A 40 6.831 -0.447 -4.953 1.00 0.00 H new ATOM 0 HB1 ALA A 40 5.161 -0.993 -3.151 1.00 0.00 H new ATOM 0 HB2 ALA A 40 6.823 -1.028 -2.515 1.00 0.00 H new ATOM 0 HB3 ALA A 40 5.774 0.371 -2.187 1.00 0.00 H new ATOM 662 N ILE A 41 5.339 2.376 -4.458 1.00 0.00 N ATOM 663 CA ILE A 41 4.328 3.294 -4.879 1.00 0.00 C ATOM 664 C ILE A 41 4.497 3.751 -6.288 1.00 0.00 C ATOM 665 O ILE A 41 5.604 3.996 -6.764 1.00 0.00 O ATOM 666 CB ILE A 41 4.251 4.440 -3.914 1.00 0.00 C ATOM 667 CG1 ILE A 41 3.811 3.927 -2.533 1.00 0.00 C ATOM 668 CG2 ILE A 41 3.304 5.556 -4.386 1.00 0.00 C ATOM 669 CD1 ILE A 41 3.934 4.957 -1.411 1.00 0.00 C ATOM 0 H ILE A 41 5.990 2.799 -3.796 1.00 0.00 H new ATOM 0 HA ILE A 41 3.375 2.764 -4.870 1.00 0.00 H new ATOM 0 HB ILE A 41 5.248 4.876 -3.853 1.00 0.00 H new ATOM 0 HG12 ILE A 41 2.774 3.596 -2.595 1.00 0.00 H new ATOM 0 HG13 ILE A 41 4.409 3.053 -2.275 1.00 0.00 H new ATOM 0 HG21 ILE A 41 3.289 6.357 -3.647 1.00 0.00 H new ATOM 0 HG22 ILE A 41 3.652 5.949 -5.341 1.00 0.00 H new ATOM 0 HG23 ILE A 41 2.298 5.154 -4.504 1.00 0.00 H new ATOM 0 HD11 ILE A 41 3.603 4.513 -0.472 1.00 0.00 H new ATOM 0 HD12 ILE A 41 4.974 5.271 -1.318 1.00 0.00 H new ATOM 0 HD13 ILE A 41 3.313 5.822 -1.642 1.00 0.00 H new ATOM 681 N LYS A 42 3.381 3.866 -7.028 1.00 0.00 N ATOM 682 CA LYS A 42 3.273 4.164 -8.423 1.00 0.00 C ATOM 683 C LYS A 42 4.015 5.332 -8.972 1.00 0.00 C ATOM 684 O LYS A 42 4.738 5.195 -9.958 1.00 0.00 O ATOM 685 CB LYS A 42 1.784 4.215 -8.809 1.00 0.00 C ATOM 686 CG LYS A 42 0.971 5.350 -8.184 1.00 0.00 C ATOM 687 CD LYS A 42 -0.541 5.190 -8.351 1.00 0.00 C ATOM 688 CE LYS A 42 -1.370 6.412 -7.949 1.00 0.00 C ATOM 689 NZ LYS A 42 -1.049 6.849 -6.571 1.00 0.00 N ATOM 0 H LYS A 42 2.462 3.737 -6.605 1.00 0.00 H new ATOM 0 HA LYS A 42 3.804 3.342 -8.903 1.00 0.00 H new ATOM 0 HB2 LYS A 42 1.712 4.297 -9.894 1.00 0.00 H new ATOM 0 HB3 LYS A 42 1.323 3.267 -8.530 1.00 0.00 H new ATOM 0 HG2 LYS A 42 1.206 5.410 -7.121 1.00 0.00 H new ATOM 0 HG3 LYS A 42 1.279 6.295 -8.632 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -0.753 4.953 -9.394 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -0.868 4.337 -7.757 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -1.180 7.229 -8.646 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -2.431 6.174 -8.019 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -1.685 7.625 -6.296 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -1.173 6.051 -5.916 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -0.064 7.179 -6.532 1.00 0.00 H new ATOM 904 N GLY A 54 -8.223 9.455 0.640 1.00 0.00 N ATOM 905 CA GLY A 54 -9.513 9.186 1.197 1.00 0.00 C ATOM 906 C GLY A 54 -9.413 8.324 2.409 1.00 0.00 C ATOM 907 O GLY A 54 -8.520 7.486 2.527 1.00 0.00 O ATOM 0 HA2 GLY A 54 -10.002 10.125 1.456 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -10.138 8.696 0.451 1.00 0.00 H new ATOM 911 N ASP A 55 -10.344 8.475 3.368 1.00 0.00 N ATOM 912 CA ASP A 55 -10.377 7.697 4.567 1.00 0.00 C ATOM 913 C ASP A 55 -11.136 6.438 4.330 1.00 0.00 C ATOM 914 O ASP A 55 -12.365 6.423 4.253 1.00 0.00 O ATOM 915 CB ASP A 55 -10.964 8.522 5.727 1.00 0.00 C ATOM 916 CG ASP A 55 -10.748 7.880 7.090 1.00 0.00 C ATOM 917 OD1 ASP A 55 -10.025 6.857 7.219 1.00 0.00 O ATOM 918 OD2 ASP A 55 -11.280 8.432 8.089 1.00 0.00 O ATOM 0 H ASP A 55 -11.097 9.160 3.307 1.00 0.00 H new ATOM 0 HA ASP A 55 -9.362 7.423 4.853 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -10.512 9.514 5.724 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -12.033 8.659 5.562 1.00 0.00 H new ATOM 923 N GLY A 56 -10.410 5.318 4.167 1.00 0.00 N ATOM 924 CA GLY A 56 -10.981 4.044 3.859 1.00 0.00 C ATOM 925 C GLY A 56 -10.940 3.719 2.406 1.00 0.00 C ATOM 926 O GLY A 56 -11.738 2.920 1.919 1.00 0.00 O ATOM 0 H GLY A 56 -9.394 5.298 4.252 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -10.449 3.271 4.413 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -12.016 4.025 4.200 1.00 0.00 H new ATOM 930 N GLU A 57 -10.046 4.363 1.634 1.00 0.00 N ATOM 931 CA GLU A 57 -9.863 4.072 0.246 1.00 0.00 C ATOM 932 C GLU A 57 -9.097 2.816 0.012 1.00 0.00 C ATOM 933 O GLU A 57 -8.357 2.320 0.862 1.00 0.00 O ATOM 934 CB GLU A 57 -9.261 5.260 -0.522 1.00 0.00 C ATOM 935 CG GLU A 57 -7.747 5.430 -0.389 1.00 0.00 C ATOM 936 CD GLU A 57 -7.270 6.736 -1.008 1.00 0.00 C ATOM 937 OE1 GLU A 57 -7.695 7.083 -2.142 1.00 0.00 O ATOM 938 OE2 GLU A 57 -6.473 7.450 -0.342 1.00 0.00 O ATOM 0 H GLU A 57 -9.436 5.103 1.983 1.00 0.00 H new ATOM 0 HA GLU A 57 -10.861 3.901 -0.157 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -9.505 5.149 -1.578 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -9.744 6.175 -0.178 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -7.469 5.404 0.665 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -7.243 4.593 -0.872 1.00 0.00 H new ATOM 945 N THR A 58 -9.255 2.231 -1.189 1.00 0.00 N ATOM 946 CA THR A 58 -8.688 0.980 -1.587 1.00 0.00 C ATOM 947 C THR A 58 -7.505 1.122 -2.481 1.00 0.00 C ATOM 948 O THR A 58 -7.260 2.148 -3.113 1.00 0.00 O ATOM 949 CB THR A 58 -9.689 0.121 -2.300 1.00 0.00 C ATOM 950 OG1 THR A 58 -10.481 0.865 -3.214 1.00 0.00 O ATOM 951 CG2 THR A 58 -10.631 -0.480 -1.243 1.00 0.00 C ATOM 0 H THR A 58 -9.814 2.659 -1.927 1.00 0.00 H new ATOM 0 HA THR A 58 -8.372 0.515 -0.653 1.00 0.00 H new ATOM 0 HB THR A 58 -9.147 -0.641 -2.860 1.00 0.00 H new ATOM 0 HG1 THR A 58 -11.118 0.267 -3.657 1.00 0.00 H new ATOM 0 HG21 THR A 58 -11.372 -1.111 -1.733 1.00 0.00 H new ATOM 0 HG22 THR A 58 -10.053 -1.078 -0.539 1.00 0.00 H new ATOM 0 HG23 THR A 58 -11.136 0.323 -0.707 1.00 0.00 H new ATOM 959 N VAL A 59 -6.697 0.049 -2.547 1.00 0.00 N ATOM 960 CA VAL A 59 -5.492 0.023 -3.319 1.00 0.00 C ATOM 961 C VAL A 59 -5.164 -1.384 -3.684 1.00 0.00 C ATOM 962 O VAL A 59 -5.381 -2.294 -2.886 1.00 0.00 O ATOM 963 CB VAL A 59 -4.384 0.723 -2.591 1.00 0.00 C ATOM 964 CG1 VAL A 59 -4.070 0.070 -1.235 1.00 0.00 C ATOM 965 CG2 VAL A 59 -3.118 0.852 -3.455 1.00 0.00 C ATOM 0 H VAL A 59 -6.885 -0.823 -2.052 1.00 0.00 H new ATOM 0 HA VAL A 59 -5.632 0.571 -4.251 1.00 0.00 H new ATOM 0 HB VAL A 59 -4.744 1.731 -2.385 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -3.261 0.614 -0.748 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -4.958 0.098 -0.603 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -3.768 -0.966 -1.391 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -2.341 1.365 -2.888 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -2.766 -0.141 -3.736 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -3.348 1.423 -4.354 1.00 0.00 H new ATOM 975 N GLU A 60 -4.665 -1.646 -4.905 1.00 0.00 N ATOM 976 CA GLU A 60 -4.051 -2.890 -5.251 1.00 0.00 C ATOM 977 C GLU A 60 -2.573 -2.873 -5.065 1.00 0.00 C ATOM 978 O GLU A 60 -1.881 -1.891 -5.327 1.00 0.00 O ATOM 979 CB GLU A 60 -4.236 -3.318 -6.717 1.00 0.00 C ATOM 980 CG GLU A 60 -5.660 -3.657 -7.162 1.00 0.00 C ATOM 981 CD GLU A 60 -5.734 -4.031 -8.636 1.00 0.00 C ATOM 982 OE1 GLU A 60 -4.809 -3.661 -9.407 1.00 0.00 O ATOM 983 OE2 GLU A 60 -6.718 -4.687 -9.071 1.00 0.00 O ATOM 0 H GLU A 60 -4.689 -0.975 -5.672 1.00 0.00 H new ATOM 0 HA GLU A 60 -4.558 -3.582 -4.579 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -3.863 -2.517 -7.355 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -3.607 -4.189 -6.899 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -6.038 -4.484 -6.561 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -6.310 -2.802 -6.974 1.00 0.00 H new ATOM 990 N PHE A 61 -2.049 -4.025 -4.609 1.00 0.00 N ATOM 991 CA PHE A 61 -0.660 -4.216 -4.332 1.00 0.00 C ATOM 992 C PHE A 61 -0.342 -5.668 -4.429 1.00 0.00 C ATOM 993 O PHE A 61 -1.234 -6.507 -4.552 1.00 0.00 O ATOM 994 CB PHE A 61 -0.249 -3.661 -2.957 1.00 0.00 C ATOM 995 CG PHE A 61 -1.192 -4.052 -1.872 1.00 0.00 C ATOM 996 CD1 PHE A 61 -2.349 -3.332 -1.688 1.00 0.00 C ATOM 997 CD2 PHE A 61 -0.935 -5.121 -1.046 1.00 0.00 C ATOM 998 CE1 PHE A 61 -3.257 -3.683 -0.717 1.00 0.00 C ATOM 999 CE2 PHE A 61 -1.819 -5.456 -0.047 1.00 0.00 C ATOM 1000 CZ PHE A 61 -2.988 -4.748 0.110 1.00 0.00 C ATOM 0 H PHE A 61 -2.614 -4.854 -4.427 1.00 0.00 H new ATOM 0 HA PHE A 61 -0.088 -3.656 -5.072 1.00 0.00 H new ATOM 0 HB2 PHE A 61 0.751 -4.019 -2.710 1.00 0.00 H new ATOM 0 HB3 PHE A 61 -0.194 -2.574 -3.011 1.00 0.00 H new ATOM 0 HD1 PHE A 61 -2.548 -2.477 -2.317 1.00 0.00 H new ATOM 0 HD2 PHE A 61 -0.034 -5.701 -1.182 1.00 0.00 H new ATOM 0 HE1 PHE A 61 -4.175 -3.126 -0.605 1.00 0.00 H new ATOM 0 HE2 PHE A 61 -1.595 -6.278 0.617 1.00 0.00 H new ATOM 0 HZ PHE A 61 -3.692 -5.028 0.880 1.00 0.00 H new ATOM 1010 N ASP A 62 0.949 -6.037 -4.361 1.00 0.00 N ATOM 1011 CA ASP A 62 1.371 -7.390 -4.170 1.00 0.00 C ATOM 1012 C ASP A 62 1.789 -7.541 -2.748 1.00 0.00 C ATOM 1013 O ASP A 62 2.430 -6.638 -2.212 1.00 0.00 O ATOM 1014 CB ASP A 62 2.533 -7.696 -5.130 1.00 0.00 C ATOM 1015 CG ASP A 62 2.153 -7.498 -6.591 1.00 0.00 C ATOM 1016 OD1 ASP A 62 1.066 -7.957 -7.033 1.00 0.00 O ATOM 1017 OD2 ASP A 62 2.963 -6.909 -7.355 1.00 0.00 O ATOM 0 H ASP A 62 1.722 -5.376 -4.441 1.00 0.00 H new ATOM 0 HA ASP A 62 0.565 -8.092 -4.384 1.00 0.00 H new ATOM 0 HB2 ASP A 62 3.379 -7.052 -4.888 1.00 0.00 H new ATOM 0 HB3 ASP A 62 2.862 -8.724 -4.980 1.00 0.00 H new ATOM 1022 N VAL A 63 1.457 -8.634 -2.038 1.00 0.00 N ATOM 1023 CA VAL A 63 1.826 -8.872 -0.677 1.00 0.00 C ATOM 1024 C VAL A 63 3.050 -9.721 -0.634 1.00 0.00 C ATOM 1025 O VAL A 63 2.967 -10.948 -0.676 1.00 0.00 O ATOM 1026 CB VAL A 63 0.748 -9.598 0.071 1.00 0.00 C ATOM 1027 CG1 VAL A 63 1.076 -9.793 1.562 1.00 0.00 C ATOM 1028 CG2 VAL A 63 -0.567 -8.801 0.057 1.00 0.00 C ATOM 0 H VAL A 63 0.902 -9.392 -2.435 1.00 0.00 H new ATOM 0 HA VAL A 63 1.996 -7.901 -0.213 1.00 0.00 H new ATOM 0 HB VAL A 63 0.664 -10.560 -0.435 1.00 0.00 H new ATOM 0 HG11 VAL A 63 0.258 -10.324 2.048 1.00 0.00 H new ATOM 0 HG12 VAL A 63 1.994 -10.373 1.660 1.00 0.00 H new ATOM 0 HG13 VAL A 63 1.209 -8.820 2.036 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -1.331 -9.350 0.606 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -0.409 -7.830 0.527 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -0.894 -8.656 -0.973 1.00 0.00 H new ATOM 1038 N VAL A 64 4.272 -9.159 -0.588 1.00 0.00 N ATOM 1039 CA VAL A 64 5.425 -9.912 -0.972 1.00 0.00 C ATOM 1040 C VAL A 64 6.485 -9.873 0.075 1.00 0.00 C ATOM 1041 O VAL A 64 7.458 -9.125 -0.024 1.00 0.00 O ATOM 1042 CB VAL A 64 5.923 -9.487 -2.322 1.00 0.00 C ATOM 1043 CG1 VAL A 64 5.156 -10.266 -3.405 1.00 0.00 C ATOM 1044 CG2 VAL A 64 5.760 -7.977 -2.555 1.00 0.00 C ATOM 0 H VAL A 64 4.460 -8.202 -0.291 1.00 0.00 H new ATOM 0 HA VAL A 64 5.129 -10.957 -1.061 1.00 0.00 H new ATOM 0 HB VAL A 64 6.989 -9.707 -2.373 1.00 0.00 H new ATOM 0 HG11 VAL A 64 5.511 -9.964 -4.390 1.00 0.00 H new ATOM 0 HG12 VAL A 64 5.323 -11.335 -3.271 1.00 0.00 H new ATOM 0 HG13 VAL A 64 4.091 -10.052 -3.322 1.00 0.00 H new ATOM 0 HG21 VAL A 64 6.135 -7.719 -3.546 1.00 0.00 H new ATOM 0 HG22 VAL A 64 4.706 -7.710 -2.485 1.00 0.00 H new ATOM 0 HG23 VAL A 64 6.324 -7.429 -1.800 1.00 0.00 H new ATOM 1054 N GLU A 65 6.454 -10.841 1.007 1.00 0.00 N ATOM 1055 CA GLU A 65 7.548 -11.127 1.884 1.00 0.00 C ATOM 1056 C GLU A 65 7.640 -12.587 2.161 1.00 0.00 C ATOM 1057 O GLU A 65 8.647 -13.248 1.911 1.00 0.00 O ATOM 1058 CB GLU A 65 7.530 -10.376 3.226 1.00 0.00 C ATOM 1059 CG GLU A 65 8.787 -10.664 4.050 1.00 0.00 C ATOM 1060 CD GLU A 65 8.885 -9.829 5.319 1.00 0.00 C ATOM 1061 OE1 GLU A 65 7.956 -9.887 6.167 1.00 0.00 O ATOM 1062 OE2 GLU A 65 9.911 -9.117 5.487 1.00 0.00 O ATOM 0 H GLU A 65 5.644 -11.443 1.156 1.00 0.00 H new ATOM 0 HA GLU A 65 8.422 -10.769 1.339 1.00 0.00 H new ATOM 0 HB2 GLU A 65 7.452 -9.304 3.043 1.00 0.00 H new ATOM 0 HB3 GLU A 65 6.647 -10.667 3.795 1.00 0.00 H new ATOM 0 HG2 GLU A 65 8.802 -11.721 4.318 1.00 0.00 H new ATOM 0 HG3 GLU A 65 9.667 -10.478 3.433 1.00 0.00 H new ATOM 1069 N GLY A 66 6.568 -13.146 2.749 1.00 0.00 N ATOM 1070 CA GLY A 66 6.449 -14.542 3.037 1.00 0.00 C ATOM 1071 C GLY A 66 6.757 -14.939 4.440 1.00 0.00 C ATOM 1072 O GLY A 66 6.005 -15.702 5.045 1.00 0.00 O ATOM 0 H GLY A 66 5.752 -12.605 3.035 1.00 0.00 H new ATOM 0 HA2 GLY A 66 5.432 -14.857 2.804 1.00 0.00 H new ATOM 0 HA3 GLY A 66 7.113 -15.090 2.369 1.00 0.00 H new ATOM 1076 N GLU A 67 7.887 -14.478 5.003 1.00 0.00 N ATOM 1077 CA GLU A 67 8.361 -14.910 6.282 1.00 0.00 C ATOM 1078 C GLU A 67 7.716 -14.283 7.469 1.00 0.00 C ATOM 1079 O GLU A 67 6.807 -14.849 8.075 1.00 0.00 O ATOM 1080 CB GLU A 67 9.889 -14.752 6.369 1.00 0.00 C ATOM 1081 CG GLU A 67 10.676 -15.759 5.529 1.00 0.00 C ATOM 1082 CD GLU A 67 10.575 -17.185 6.053 1.00 0.00 C ATOM 1083 OE1 GLU A 67 9.517 -17.847 5.883 1.00 0.00 O ATOM 1084 OE2 GLU A 67 11.576 -17.708 6.611 1.00 0.00 O ATOM 0 H GLU A 67 8.489 -13.785 4.557 1.00 0.00 H new ATOM 0 HA GLU A 67 8.070 -15.959 6.333 1.00 0.00 H new ATOM 0 HB2 GLU A 67 10.157 -13.744 6.052 1.00 0.00 H new ATOM 0 HB3 GLU A 67 10.194 -14.849 7.411 1.00 0.00 H new ATOM 0 HG2 GLU A 67 10.312 -15.729 4.502 1.00 0.00 H new ATOM 0 HG3 GLU A 67 11.724 -15.461 5.504 1.00 0.00 H new ATOM 1091 N LYS A 68 8.193 -13.105 7.908 1.00 0.00 N ATOM 1092 CA LYS A 68 7.845 -12.535 9.173 1.00 0.00 C ATOM 1093 C LYS A 68 6.595 -11.724 9.158 1.00 0.00 C ATOM 1094 O LYS A 68 5.874 -11.655 10.152 1.00 0.00 O ATOM 1095 CB LYS A 68 9.026 -11.730 9.741 1.00 0.00 C ATOM 1096 CG LYS A 68 9.559 -10.632 8.818 1.00 0.00 C ATOM 1097 CD LYS A 68 10.701 -9.832 9.450 1.00 0.00 C ATOM 1098 CE LYS A 68 11.365 -8.821 8.514 1.00 0.00 C ATOM 1099 NZ LYS A 68 10.342 -7.958 7.884 1.00 0.00 N ATOM 0 H LYS A 68 8.840 -12.531 7.367 1.00 0.00 H new ATOM 0 HA LYS A 68 7.629 -13.375 9.832 1.00 0.00 H new ATOM 0 HB2 LYS A 68 8.718 -11.275 10.683 1.00 0.00 H new ATOM 0 HB3 LYS A 68 9.839 -12.418 9.971 1.00 0.00 H new ATOM 0 HG2 LYS A 68 9.907 -11.082 7.888 1.00 0.00 H new ATOM 0 HG3 LYS A 68 8.746 -9.954 8.559 1.00 0.00 H new ATOM 0 HD2 LYS A 68 10.317 -9.302 10.322 1.00 0.00 H new ATOM 0 HD3 LYS A 68 11.459 -10.528 9.809 1.00 0.00 H new ATOM 0 HE2 LYS A 68 12.074 -8.209 9.072 1.00 0.00 H new ATOM 0 HE3 LYS A 68 11.933 -9.345 7.745 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 10.724 -6.998 7.764 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 10.085 -8.347 6.954 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 9.498 -7.922 8.490 1.00 0.00 H new ATOM 1113 N GLY A 69 6.250 -11.075 8.032 1.00 0.00 N ATOM 1114 CA GLY A 69 4.981 -10.436 7.874 1.00 0.00 C ATOM 1115 C GLY A 69 4.707 -10.165 6.434 1.00 0.00 C ATOM 1116 O GLY A 69 4.758 -11.071 5.603 1.00 0.00 O ATOM 0 H GLY A 69 6.861 -10.993 7.219 1.00 0.00 H new ATOM 0 HA2 GLY A 69 4.195 -11.069 8.287 1.00 0.00 H new ATOM 0 HA3 GLY A 69 4.966 -9.502 8.435 1.00 0.00 H new ATOM 1120 N ALA A 70 4.370 -8.910 6.090 1.00 0.00 N ATOM 1121 CA ALA A 70 4.115 -8.555 4.727 1.00 0.00 C ATOM 1122 C ALA A 70 4.574 -7.179 4.385 1.00 0.00 C ATOM 1123 O ALA A 70 4.346 -6.212 5.110 1.00 0.00 O ATOM 1124 CB ALA A 70 2.594 -8.624 4.507 1.00 0.00 C ATOM 0 H ALA A 70 4.274 -8.141 6.753 1.00 0.00 H new ATOM 0 HA ALA A 70 4.667 -9.247 4.091 1.00 0.00 H new ATOM 0 HB1 ALA A 70 2.363 -8.358 3.475 1.00 0.00 H new ATOM 0 HB2 ALA A 70 2.243 -9.636 4.709 1.00 0.00 H new ATOM 0 HB3 ALA A 70 2.097 -7.926 5.181 1.00 0.00 H new ATOM 1130 N GLU A 71 5.200 -7.026 3.205 1.00 0.00 N ATOM 1131 CA GLU A 71 5.430 -5.760 2.580 1.00 0.00 C ATOM 1132 C GLU A 71 4.720 -5.709 1.271 1.00 0.00 C ATOM 1133 O GLU A 71 3.877 -6.555 0.977 1.00 0.00 O ATOM 1134 CB GLU A 71 6.928 -5.495 2.354 1.00 0.00 C ATOM 1135 CG GLU A 71 7.686 -6.498 1.482 1.00 0.00 C ATOM 1136 CD GLU A 71 9.145 -6.105 1.306 1.00 0.00 C ATOM 1137 OE1 GLU A 71 9.816 -5.828 2.336 1.00 0.00 O ATOM 1138 OE2 GLU A 71 9.629 -5.991 0.148 1.00 0.00 O ATOM 0 H GLU A 71 5.560 -7.813 2.665 1.00 0.00 H new ATOM 0 HA GLU A 71 5.047 -4.989 3.249 1.00 0.00 H new ATOM 0 HB2 GLU A 71 7.034 -4.508 1.905 1.00 0.00 H new ATOM 0 HB3 GLU A 71 7.416 -5.456 3.328 1.00 0.00 H new ATOM 0 HG2 GLU A 71 7.628 -7.488 1.934 1.00 0.00 H new ATOM 0 HG3 GLU A 71 7.207 -6.565 0.505 1.00 0.00 H new ATOM 1145 N ALA A 72 5.041 -4.711 0.428 1.00 0.00 N ATOM 1146 CA ALA A 72 4.300 -4.436 -0.763 1.00 0.00 C ATOM 1147 C ALA A 72 5.207 -4.011 -1.866 1.00 0.00 C ATOM 1148 O ALA A 72 6.298 -3.479 -1.669 1.00 0.00 O ATOM 1149 CB ALA A 72 3.295 -3.297 -0.524 1.00 0.00 C ATOM 0 H ALA A 72 5.831 -4.083 0.577 1.00 0.00 H new ATOM 0 HA ALA A 72 3.779 -5.353 -1.036 1.00 0.00 H new ATOM 0 HB1 ALA A 72 2.741 -3.102 -1.442 1.00 0.00 H new ATOM 0 HB2 ALA A 72 2.600 -3.584 0.265 1.00 0.00 H new ATOM 0 HB3 ALA A 72 3.831 -2.396 -0.226 1.00 0.00 H new ATOM 1155 N ALA A 73 4.737 -4.268 -3.100 1.00 0.00 N ATOM 1156 CA ALA A 73 5.340 -3.890 -4.340 1.00 0.00 C ATOM 1157 C ALA A 73 4.188 -3.557 -5.225 1.00 0.00 C ATOM 1158 O ALA A 73 3.076 -4.005 -4.946 1.00 0.00 O ATOM 1159 CB ALA A 73 6.164 -5.036 -4.950 1.00 0.00 C ATOM 0 H ALA A 73 3.866 -4.781 -3.240 1.00 0.00 H new ATOM 0 HA ALA A 73 6.035 -3.061 -4.210 1.00 0.00 H new ATOM 0 HB1 ALA A 73 6.605 -4.707 -5.891 1.00 0.00 H new ATOM 0 HB2 ALA A 73 6.957 -5.322 -4.259 1.00 0.00 H new ATOM 0 HB3 ALA A 73 5.516 -5.893 -5.133 1.00 0.00 H new ATOM 1165 N ASN A 74 4.407 -2.752 -6.280 1.00 0.00 N ATOM 1166 CA ASN A 74 3.425 -2.367 -7.246 1.00 0.00 C ATOM 1167 C ASN A 74 2.148 -1.827 -6.702 1.00 0.00 C ATOM 1168 O ASN A 74 1.063 -2.355 -6.946 1.00 0.00 O ATOM 1169 CB ASN A 74 3.127 -3.502 -8.241 1.00 0.00 C ATOM 1170 CG ASN A 74 4.420 -3.958 -8.901 1.00 0.00 C ATOM 1171 OD1 ASN A 74 5.093 -3.207 -9.605 1.00 0.00 O ATOM 1172 ND2 ASN A 74 4.792 -5.248 -8.683 1.00 0.00 N ATOM 0 H ASN A 74 5.324 -2.346 -6.469 1.00 0.00 H new ATOM 0 HA ASN A 74 3.899 -1.529 -7.758 1.00 0.00 H new ATOM 0 HB2 ASN A 74 2.657 -4.338 -7.723 1.00 0.00 H new ATOM 0 HB3 ASN A 74 2.422 -3.159 -8.998 1.00 0.00 H new ATOM 0 HD21 ASN A 74 5.645 -5.611 -9.107 1.00 0.00 H new ATOM 0 HD22 ASN A 74 4.218 -5.852 -8.095 1.00 0.00 H new ATOM 1179 N VAL A 75 2.218 -0.729 -5.930 1.00 0.00 N ATOM 1180 CA VAL A 75 1.126 -0.190 -5.179 1.00 0.00 C ATOM 1181 C VAL A 75 0.449 0.861 -5.990 1.00 0.00 C ATOM 1182 O VAL A 75 0.916 1.990 -6.134 1.00 0.00 O ATOM 1183 CB VAL A 75 1.595 0.326 -3.851 1.00 0.00 C ATOM 1184 CG1 VAL A 75 0.408 0.778 -2.983 1.00 0.00 C ATOM 1185 CG2 VAL A 75 2.353 -0.800 -3.131 1.00 0.00 C ATOM 0 H VAL A 75 3.078 -0.190 -5.824 1.00 0.00 H new ATOM 0 HA VAL A 75 0.401 -0.975 -4.965 1.00 0.00 H new ATOM 0 HB VAL A 75 2.244 1.186 -4.013 1.00 0.00 H new ATOM 0 HG11 VAL A 75 0.777 1.147 -2.026 1.00 0.00 H new ATOM 0 HG12 VAL A 75 -0.135 1.573 -3.494 1.00 0.00 H new ATOM 0 HG13 VAL A 75 -0.260 -0.066 -2.813 1.00 0.00 H new ATOM 0 HG21 VAL A 75 2.702 -0.442 -2.162 1.00 0.00 H new ATOM 0 HG22 VAL A 75 1.688 -1.651 -2.985 1.00 0.00 H new ATOM 0 HG23 VAL A 75 3.208 -1.107 -3.734 1.00 0.00 H new ATOM 1195 N THR A 76 -0.684 0.491 -6.615 1.00 0.00 N ATOM 1196 CA THR A 76 -1.395 1.287 -7.567 1.00 0.00 C ATOM 1197 C THR A 76 -2.559 1.983 -6.952 1.00 0.00 C ATOM 1198 O THR A 76 -2.427 2.991 -6.261 1.00 0.00 O ATOM 1199 CB THR A 76 -1.818 0.548 -8.802 1.00 0.00 C ATOM 1200 OG1 THR A 76 -2.479 -0.677 -8.524 1.00 0.00 O ATOM 1201 CG2 THR A 76 -0.562 0.178 -9.607 1.00 0.00 C ATOM 0 H THR A 76 -1.127 -0.412 -6.446 1.00 0.00 H new ATOM 0 HA THR A 76 -0.670 2.032 -7.894 1.00 0.00 H new ATOM 0 HB THR A 76 -2.502 1.207 -9.337 1.00 0.00 H new ATOM 0 HG1 THR A 76 -2.731 -1.111 -9.366 1.00 0.00 H new ATOM 0 HG21 THR A 76 -0.853 -0.360 -10.509 1.00 0.00 H new ATOM 0 HG22 THR A 76 -0.026 1.086 -9.884 1.00 0.00 H new ATOM 0 HG23 THR A 76 0.086 -0.455 -9.000 1.00 0.00 H new ATOM 1209 N GLY A 77 -3.774 1.464 -7.205 1.00 0.00 N ATOM 1210 CA GLY A 77 -5.023 2.051 -6.830 1.00 0.00 C ATOM 1211 C GLY A 77 -6.132 1.078 -7.039 1.00 0.00 C ATOM 1212 O GLY A 77 -5.846 -0.094 -7.279 1.00 0.00 O ATOM 0 H GLY A 77 -3.890 0.581 -7.702 1.00 0.00 H new ATOM 0 HA2 GLY A 77 -4.990 2.357 -5.784 1.00 0.00 H new ATOM 0 HA3 GLY A 77 -5.202 2.950 -7.420 1.00 0.00 H new