USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 292 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 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0.0754 USER MOD Single : A 6 GLN : amide:sc= -0.352 K(o=-0.35,f=-0.95) USER MOD Single : A 8 MET CE :methyl 178:sc= -1.19 (180deg=-1.27) USER MOD Single : A 9 HIS : no HD1:sc= -0.679 X(o=-0.68,f=-0.29) USER MOD Single : A 10 ASN : amide:sc= 0 K(o=0,f=-0.5) USER MOD Single : A 13 LYS NZ :NH3+ 166:sc= 0.779 (180deg=0.34) USER MOD Single : A 14 HIS : no HD1:sc= -0.941 X(o=-0.94,f=-1.2) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 MET CE :methyl -113:sc=-0.000936 (180deg=-0.16) USER MOD Single : A 26 LYS NZ :NH3+ 179:sc= -0.151 (180deg=-0.156) USER MOD Single : A 27 LYS NZ :NH3+ 147:sc= 0.194 (180deg=-1.13) USER MOD Single : A 29 GLN : amide:sc= -0.0624 X(o=-0.062,f=0) USER MOD Single : A 32 HIS : no HD1:sc= -0.524 X(o=-0.52,f=-0.27) USER MOD Single : A 33 ASN : amide:sc= -0.0156 X(o=-0.016,f=-0.24) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 3.694 -14.841 -8.540 1.00 0.00 N ATOM 2 CA SER A 1 2.581 -14.902 -7.539 1.00 0.00 C ATOM 3 C SER A 1 3.153 -15.131 -6.127 1.00 0.00 C ATOM 4 O SER A 1 4.005 -15.984 -5.929 1.00 0.00 O ATOM 5 CB SER A 1 1.622 -16.048 -7.896 1.00 0.00 C ATOM 6 OG SER A 1 0.368 -15.827 -7.262 1.00 0.00 O ATOM 0 H1 SER A 1 3.299 -14.686 -9.489 1.00 0.00 H new ATOM 0 H2 SER A 1 4.334 -14.058 -8.300 1.00 0.00 H new ATOM 0 H3 SER A 1 4.222 -15.737 -8.527 1.00 0.00 H new ATOM 0 HA SER A 1 2.039 -13.957 -7.557 1.00 0.00 H new ATOM 0 HB2 SER A 1 1.491 -16.105 -8.977 1.00 0.00 H new ATOM 0 HB3 SER A 1 2.041 -17.002 -7.575 1.00 0.00 H new ATOM 0 HG SER A 1 -0.246 -16.556 -7.489 1.00 0.00 H new ATOM 14 N VAL A 2 2.683 -14.371 -5.152 1.00 0.00 N ATOM 15 CA VAL A 2 3.177 -14.520 -3.732 1.00 0.00 C ATOM 16 C VAL A 2 1.999 -14.403 -2.754 1.00 0.00 C ATOM 17 O VAL A 2 1.091 -13.609 -2.958 1.00 0.00 O ATOM 18 CB VAL A 2 4.222 -13.433 -3.387 1.00 0.00 C ATOM 19 CG1 VAL A 2 5.532 -13.717 -4.125 1.00 0.00 C ATOM 20 CG2 VAL A 2 3.709 -12.032 -3.773 1.00 0.00 C ATOM 0 H VAL A 2 1.974 -13.649 -5.281 1.00 0.00 H new ATOM 0 HA VAL A 2 3.645 -15.501 -3.643 1.00 0.00 H new ATOM 0 HB VAL A 2 4.394 -13.456 -2.311 1.00 0.00 H new ATOM 0 HG11 VAL A 2 6.263 -12.948 -3.877 1.00 0.00 H new ATOM 0 HG12 VAL A 2 5.915 -14.692 -3.824 1.00 0.00 H new ATOM 0 HG13 VAL A 2 5.352 -13.714 -5.200 1.00 0.00 H new ATOM 0 HG21 VAL A 2 4.463 -11.286 -3.520 1.00 0.00 H new ATOM 0 HG22 VAL A 2 3.512 -11.999 -4.844 1.00 0.00 H new ATOM 0 HG23 VAL A 2 2.790 -11.818 -3.228 1.00 0.00 H new ATOM 30 N SER A 3 2.021 -15.178 -1.687 1.00 0.00 N ATOM 31 CA SER A 3 0.919 -15.113 -0.672 1.00 0.00 C ATOM 32 C SER A 3 1.514 -14.896 0.711 1.00 0.00 C ATOM 33 O SER A 3 1.351 -13.842 1.302 1.00 0.00 O ATOM 34 CB SER A 3 0.057 -16.394 -0.714 1.00 0.00 C ATOM 35 OG SER A 3 0.897 -17.547 -0.752 1.00 0.00 O ATOM 0 H SER A 3 2.757 -15.852 -1.479 1.00 0.00 H new ATOM 0 HA SER A 3 0.266 -14.273 -0.908 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.591 -16.435 0.161 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.591 -16.377 -1.590 1.00 0.00 H new ATOM 0 HG SER A 3 0.343 -18.355 -0.777 1.00 0.00 H new ATOM 41 N GLU A 4 2.232 -15.869 1.195 1.00 0.00 N ATOM 42 CA GLU A 4 2.909 -15.765 2.535 1.00 0.00 C ATOM 43 C GLU A 4 3.987 -14.663 2.483 1.00 0.00 C ATOM 44 O GLU A 4 4.273 -14.044 3.490 1.00 0.00 O ATOM 45 CB GLU A 4 3.551 -17.116 2.898 1.00 0.00 C ATOM 46 CG GLU A 4 2.518 -18.018 3.603 1.00 0.00 C ATOM 47 CD GLU A 4 1.379 -18.388 2.636 1.00 0.00 C ATOM 48 OE1 GLU A 4 1.583 -19.270 1.818 1.00 0.00 O ATOM 49 OE2 GLU A 4 0.326 -17.774 2.726 1.00 0.00 O ATOM 0 H GLU A 4 2.387 -16.755 0.714 1.00 0.00 H new ATOM 0 HA GLU A 4 2.172 -15.508 3.296 1.00 0.00 H new ATOM 0 HB2 GLU A 4 3.920 -17.607 1.997 1.00 0.00 H new ATOM 0 HB3 GLU A 4 4.411 -16.956 3.549 1.00 0.00 H new ATOM 0 HG2 GLU A 4 3.004 -18.924 3.966 1.00 0.00 H new ATOM 0 HG3 GLU A 4 2.111 -17.504 4.474 1.00 0.00 H new ATOM 56 N ILE A 5 4.544 -14.383 1.307 1.00 0.00 N ATOM 57 CA ILE A 5 5.563 -13.286 1.175 1.00 0.00 C ATOM 58 C ILE A 5 4.816 -11.938 1.175 1.00 0.00 C ATOM 59 O ILE A 5 5.262 -10.990 1.792 1.00 0.00 O ATOM 60 CB ILE A 5 6.370 -13.449 -0.138 1.00 0.00 C ATOM 61 CG1 ILE A 5 7.042 -14.844 -0.206 1.00 0.00 C ATOM 62 CG2 ILE A 5 7.447 -12.355 -0.241 1.00 0.00 C ATOM 63 CD1 ILE A 5 7.983 -15.071 0.990 1.00 0.00 C ATOM 0 H ILE A 5 4.330 -14.873 0.438 1.00 0.00 H new ATOM 0 HA ILE A 5 6.266 -13.329 2.007 1.00 0.00 H new ATOM 0 HB ILE A 5 5.675 -13.354 -0.973 1.00 0.00 H new ATOM 0 HG12 ILE A 5 6.275 -15.619 -0.220 1.00 0.00 H new ATOM 0 HG13 ILE A 5 7.604 -14.934 -1.136 1.00 0.00 H new ATOM 0 HG21 ILE A 5 8.006 -12.481 -1.168 1.00 0.00 H new ATOM 0 HG22 ILE A 5 6.971 -11.374 -0.235 1.00 0.00 H new ATOM 0 HG23 ILE A 5 8.127 -12.433 0.607 1.00 0.00 H new ATOM 0 HD11 ILE A 5 8.438 -16.058 0.912 1.00 0.00 H new ATOM 0 HD12 ILE A 5 8.764 -14.310 0.988 1.00 0.00 H new ATOM 0 HD13 ILE A 5 7.415 -15.005 1.918 1.00 0.00 H new ATOM 75 N GLN A 6 3.663 -11.864 0.511 1.00 0.00 N ATOM 76 CA GLN A 6 2.852 -10.595 0.496 1.00 0.00 C ATOM 77 C GLN A 6 2.307 -10.300 1.917 1.00 0.00 C ATOM 78 O GLN A 6 2.104 -9.159 2.261 1.00 0.00 O ATOM 79 CB GLN A 6 1.688 -10.732 -0.502 1.00 0.00 C ATOM 80 CG GLN A 6 1.043 -9.359 -0.777 1.00 0.00 C ATOM 81 CD GLN A 6 2.055 -8.411 -1.441 1.00 0.00 C ATOM 82 OE1 GLN A 6 2.651 -7.585 -0.780 1.00 0.00 O ATOM 83 NE2 GLN A 6 2.278 -8.496 -2.727 1.00 0.00 N ATOM 0 H GLN A 6 3.256 -12.635 -0.019 1.00 0.00 H new ATOM 0 HA GLN A 6 3.488 -9.766 0.185 1.00 0.00 H new ATOM 0 HB2 GLN A 6 2.051 -11.162 -1.435 1.00 0.00 H new ATOM 0 HB3 GLN A 6 0.940 -11.418 -0.104 1.00 0.00 H new ATOM 0 HG2 GLN A 6 0.173 -9.482 -1.423 1.00 0.00 H new ATOM 0 HG3 GLN A 6 0.687 -8.924 0.157 1.00 0.00 H new ATOM 0 HE21 GLN A 6 1.780 -9.188 -3.286 1.00 0.00 H new ATOM 0 HE22 GLN A 6 2.950 -7.870 -3.171 1.00 0.00 H new ATOM 92 N LEU A 7 2.102 -11.316 2.743 1.00 0.00 N ATOM 93 CA LEU A 7 1.623 -11.089 4.155 1.00 0.00 C ATOM 94 C LEU A 7 2.843 -10.698 4.983 1.00 0.00 C ATOM 95 O LEU A 7 2.870 -9.641 5.588 1.00 0.00 O ATOM 96 CB LEU A 7 1.035 -12.385 4.735 1.00 0.00 C ATOM 97 CG LEU A 7 -0.157 -12.853 3.908 1.00 0.00 C ATOM 98 CD1 LEU A 7 -0.245 -14.380 3.991 1.00 0.00 C ATOM 99 CD2 LEU A 7 -1.428 -12.219 4.468 1.00 0.00 C ATOM 0 H LEU A 7 2.247 -12.295 2.495 1.00 0.00 H new ATOM 0 HA LEU A 7 0.854 -10.317 4.172 1.00 0.00 H new ATOM 0 HB2 LEU A 7 1.800 -13.162 4.752 1.00 0.00 H new ATOM 0 HB3 LEU A 7 0.726 -12.220 5.767 1.00 0.00 H new ATOM 0 HG LEU A 7 -0.040 -12.556 2.866 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -1.094 -14.728 3.403 1.00 0.00 H new ATOM 0 HD12 LEU A 7 0.672 -14.819 3.599 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.376 -14.681 5.030 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -2.287 -12.548 3.883 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.559 -12.523 5.507 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -1.347 -11.133 4.415 1.00 0.00 H new ATOM 111 N MET A 8 3.863 -11.555 4.969 1.00 0.00 N ATOM 112 CA MET A 8 5.157 -11.281 5.707 1.00 0.00 C ATOM 113 C MET A 8 5.639 -9.850 5.386 1.00 0.00 C ATOM 114 O MET A 8 6.035 -9.114 6.274 1.00 0.00 O ATOM 115 CB MET A 8 6.238 -12.283 5.261 1.00 0.00 C ATOM 116 CG MET A 8 6.100 -13.588 6.050 1.00 0.00 C ATOM 117 SD MET A 8 7.538 -14.642 5.727 1.00 0.00 S ATOM 118 CE MET A 8 6.755 -15.753 4.532 1.00 0.00 C ATOM 0 H MET A 8 3.848 -12.444 4.469 1.00 0.00 H new ATOM 0 HA MET A 8 4.983 -11.385 6.778 1.00 0.00 H new ATOM 0 HB2 MET A 8 6.143 -12.482 4.194 1.00 0.00 H new ATOM 0 HB3 MET A 8 7.228 -11.856 5.419 1.00 0.00 H new ATOM 0 HG2 MET A 8 6.024 -13.375 7.116 1.00 0.00 H new ATOM 0 HG3 MET A 8 5.185 -14.105 5.762 1.00 0.00 H new ATOM 0 HE1 MET A 8 7.489 -16.474 4.170 1.00 0.00 H new ATOM 0 HE2 MET A 8 5.932 -16.283 5.012 1.00 0.00 H new ATOM 0 HE3 MET A 8 6.372 -15.173 3.693 1.00 0.00 H new ATOM 128 N HIS A 9 5.557 -9.451 4.122 1.00 0.00 N ATOM 129 CA HIS A 9 5.950 -8.070 3.721 1.00 0.00 C ATOM 130 C HIS A 9 4.702 -7.165 3.872 1.00 0.00 C ATOM 131 O HIS A 9 4.548 -6.522 4.894 1.00 0.00 O ATOM 132 CB HIS A 9 6.486 -8.076 2.266 1.00 0.00 C ATOM 133 CG HIS A 9 7.096 -6.734 1.919 1.00 0.00 C ATOM 134 ND1 HIS A 9 7.780 -6.519 0.733 1.00 0.00 N ATOM 135 CD2 HIS A 9 7.134 -5.533 2.591 1.00 0.00 C ATOM 136 CE1 HIS A 9 8.195 -5.239 0.729 1.00 0.00 C ATOM 137 NE2 HIS A 9 7.828 -4.594 1.839 1.00 0.00 N ATOM 0 H HIS A 9 5.230 -10.039 3.356 1.00 0.00 H new ATOM 0 HA HIS A 9 6.751 -7.687 4.354 1.00 0.00 H new ATOM 0 HB2 HIS A 9 7.232 -8.862 2.151 1.00 0.00 H new ATOM 0 HB3 HIS A 9 5.675 -8.303 1.574 1.00 0.00 H new ATOM 0 HD2 HIS A 9 6.690 -5.349 3.558 1.00 0.00 H new ATOM 0 HE1 HIS A 9 8.757 -4.788 -0.075 1.00 0.00 H new ATOM 0 HE2 HIS A 9 8.017 -3.622 2.082 1.00 0.00 H new ATOM 145 N ASN A 10 3.810 -7.131 2.875 1.00 0.00 N ATOM 146 CA ASN A 10 2.540 -6.301 2.915 1.00 0.00 C ATOM 147 C ASN A 10 2.826 -4.782 2.801 1.00 0.00 C ATOM 148 O ASN A 10 2.135 -4.103 2.056 1.00 0.00 O ATOM 149 CB ASN A 10 1.703 -6.649 4.166 1.00 0.00 C ATOM 150 CG ASN A 10 0.325 -5.972 4.087 1.00 0.00 C ATOM 151 OD1 ASN A 10 0.162 -4.845 4.510 1.00 0.00 O ATOM 152 ND2 ASN A 10 -0.680 -6.614 3.556 1.00 0.00 N ATOM 0 H ASN A 10 3.921 -7.664 2.012 1.00 0.00 H new ATOM 0 HA ASN A 10 1.947 -6.558 2.037 1.00 0.00 H new ATOM 0 HB2 ASN A 10 1.582 -7.730 4.243 1.00 0.00 H new ATOM 0 HB3 ASN A 10 2.226 -6.322 5.065 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -1.596 -6.169 3.498 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -0.549 -7.561 3.199 1.00 0.00 H new ATOM 159 N LEU A 11 3.836 -4.245 3.487 1.00 0.00 N ATOM 160 CA LEU A 11 4.171 -2.779 3.359 1.00 0.00 C ATOM 161 C LEU A 11 4.540 -2.452 1.887 1.00 0.00 C ATOM 162 O LEU A 11 4.326 -1.338 1.440 1.00 0.00 O ATOM 163 CB LEU A 11 5.340 -2.423 4.295 1.00 0.00 C ATOM 164 CG LEU A 11 5.634 -0.913 4.229 1.00 0.00 C ATOM 165 CD1 LEU A 11 4.424 -0.109 4.734 1.00 0.00 C ATOM 166 CD2 LEU A 11 6.852 -0.592 5.098 1.00 0.00 C ATOM 0 H LEU A 11 4.437 -4.765 4.127 1.00 0.00 H new ATOM 0 HA LEU A 11 3.302 -2.186 3.645 1.00 0.00 H new ATOM 0 HB2 LEU A 11 5.096 -2.709 5.318 1.00 0.00 H new ATOM 0 HB3 LEU A 11 6.228 -2.987 4.010 1.00 0.00 H new ATOM 0 HG LEU A 11 5.834 -0.639 3.193 1.00 0.00 H new ATOM 0 HD11 LEU A 11 4.647 0.957 4.681 1.00 0.00 H new ATOM 0 HD12 LEU A 11 3.556 -0.329 4.113 1.00 0.00 H new ATOM 0 HD13 LEU A 11 4.210 -0.384 5.767 1.00 0.00 H new ATOM 0 HD21 LEU A 11 7.061 0.477 5.052 1.00 0.00 H new ATOM 0 HD22 LEU A 11 6.648 -0.877 6.130 1.00 0.00 H new ATOM 0 HD23 LEU A 11 7.716 -1.146 4.732 1.00 0.00 H new ATOM 178 N GLY A 12 5.036 -3.435 1.124 1.00 0.00 N ATOM 179 CA GLY A 12 5.353 -3.225 -0.335 1.00 0.00 C ATOM 180 C GLY A 12 4.087 -2.708 -1.053 1.00 0.00 C ATOM 181 O GLY A 12 4.177 -1.949 -1.997 1.00 0.00 O ATOM 0 H GLY A 12 5.231 -4.376 1.465 1.00 0.00 H new ATOM 0 HA2 GLY A 12 6.167 -2.509 -0.444 1.00 0.00 H new ATOM 0 HA3 GLY A 12 5.687 -4.159 -0.786 1.00 0.00 H new ATOM 185 N LYS A 13 2.903 -3.068 -0.557 1.00 0.00 N ATOM 186 CA LYS A 13 1.621 -2.551 -1.132 1.00 0.00 C ATOM 187 C LYS A 13 1.349 -1.175 -0.456 1.00 0.00 C ATOM 188 O LYS A 13 0.341 -0.983 0.208 1.00 0.00 O ATOM 189 CB LYS A 13 0.472 -3.544 -0.816 1.00 0.00 C ATOM 190 CG LYS A 13 0.818 -4.967 -1.290 1.00 0.00 C ATOM 191 CD LYS A 13 0.670 -5.074 -2.812 1.00 0.00 C ATOM 192 CE LYS A 13 -0.798 -5.342 -3.186 1.00 0.00 C ATOM 193 NZ LYS A 13 -1.379 -4.145 -3.867 1.00 0.00 N ATOM 0 H LYS A 13 2.785 -3.706 0.230 1.00 0.00 H new ATOM 0 HA LYS A 13 1.684 -2.443 -2.215 1.00 0.00 H new ATOM 0 HB2 LYS A 13 0.280 -3.552 0.257 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -0.445 -3.209 -1.301 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.839 -5.216 -0.999 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.163 -5.689 -0.803 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.010 -4.152 -3.283 1.00 0.00 H new ATOM 0 HD3 LYS A 13 1.302 -5.878 -3.190 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -0.862 -6.210 -3.842 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -1.373 -5.576 -2.290 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -2.276 -4.407 -4.323 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -1.553 -3.397 -3.166 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -0.713 -3.798 -4.586 1.00 0.00 H new ATOM 207 N HIS A 14 2.289 -0.238 -0.584 1.00 0.00 N ATOM 208 CA HIS A 14 2.164 1.119 0.075 1.00 0.00 C ATOM 209 C HIS A 14 3.302 2.088 -0.372 1.00 0.00 C ATOM 210 O HIS A 14 3.625 3.023 0.349 1.00 0.00 O ATOM 211 CB HIS A 14 2.289 0.907 1.599 1.00 0.00 C ATOM 212 CG HIS A 14 1.398 1.845 2.382 1.00 0.00 C ATOM 213 ND1 HIS A 14 0.809 2.985 1.838 1.00 0.00 N ATOM 214 CD2 HIS A 14 1.010 1.824 3.697 1.00 0.00 C ATOM 215 CE1 HIS A 14 0.109 3.586 2.815 1.00 0.00 C ATOM 216 NE2 HIS A 14 0.196 2.920 3.968 1.00 0.00 N ATOM 0 H HIS A 14 3.145 -0.364 -1.125 1.00 0.00 H new ATOM 0 HA HIS A 14 1.209 1.560 -0.209 1.00 0.00 H new ATOM 0 HB2 HIS A 14 2.032 -0.124 1.843 1.00 0.00 H new ATOM 0 HB3 HIS A 14 3.326 1.057 1.901 1.00 0.00 H new ATOM 0 HD2 HIS A 14 1.294 1.069 4.416 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -0.455 4.497 2.683 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -0.241 3.162 4.857 1.00 0.00 H new ATOM 224 N LEU A 15 3.913 1.888 -1.533 1.00 0.00 N ATOM 225 CA LEU A 15 5.024 2.800 -1.981 1.00 0.00 C ATOM 226 C LEU A 15 4.389 4.017 -2.662 1.00 0.00 C ATOM 227 O LEU A 15 4.509 5.131 -2.182 1.00 0.00 O ATOM 228 CB LEU A 15 5.969 2.058 -2.958 1.00 0.00 C ATOM 229 CG LEU A 15 6.712 0.839 -2.309 1.00 0.00 C ATOM 230 CD1 LEU A 15 6.331 0.582 -0.832 1.00 0.00 C ATOM 231 CD2 LEU A 15 6.390 -0.419 -3.122 1.00 0.00 C ATOM 0 H LEU A 15 3.687 1.135 -2.182 1.00 0.00 H new ATOM 0 HA LEU A 15 5.620 3.120 -1.126 1.00 0.00 H new ATOM 0 HB2 LEU A 15 5.391 1.707 -3.813 1.00 0.00 H new ATOM 0 HB3 LEU A 15 6.708 2.762 -3.340 1.00 0.00 H new ATOM 0 HG LEU A 15 7.775 1.079 -2.321 1.00 0.00 H new ATOM 0 HD11 LEU A 15 6.887 -0.277 -0.457 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.575 1.461 -0.235 1.00 0.00 H new ATOM 0 HD13 LEU A 15 5.262 0.381 -0.762 1.00 0.00 H new ATOM 0 HD21 LEU A 15 6.900 -1.276 -2.683 1.00 0.00 H new ATOM 0 HD22 LEU A 15 5.314 -0.593 -3.113 1.00 0.00 H new ATOM 0 HD23 LEU A 15 6.727 -0.284 -4.150 1.00 0.00 H new ATOM 243 N ASN A 16 3.658 3.794 -3.738 1.00 0.00 N ATOM 244 CA ASN A 16 2.935 4.909 -4.433 1.00 0.00 C ATOM 245 C ASN A 16 1.565 5.173 -3.739 1.00 0.00 C ATOM 246 O ASN A 16 0.873 6.107 -4.105 1.00 0.00 O ATOM 247 CB ASN A 16 2.700 4.525 -5.902 1.00 0.00 C ATOM 248 CG ASN A 16 3.948 4.853 -6.729 1.00 0.00 C ATOM 249 OD1 ASN A 16 4.835 4.033 -6.859 1.00 0.00 O ATOM 250 ND2 ASN A 16 4.061 6.025 -7.296 1.00 0.00 N ATOM 0 H ASN A 16 3.533 2.876 -4.165 1.00 0.00 H new ATOM 0 HA ASN A 16 3.539 5.815 -4.381 1.00 0.00 H new ATOM 0 HB2 ASN A 16 2.471 3.462 -5.978 1.00 0.00 H new ATOM 0 HB3 ASN A 16 1.839 5.065 -6.296 1.00 0.00 H new ATOM 0 HD21 ASN A 16 4.891 6.248 -7.845 1.00 0.00 H new ATOM 0 HD22 ASN A 16 3.319 6.717 -7.190 1.00 0.00 H new ATOM 257 N SER A 17 1.173 4.339 -2.750 1.00 0.00 N ATOM 258 CA SER A 17 -0.137 4.475 -1.997 1.00 0.00 C ATOM 259 C SER A 17 -1.304 3.800 -2.751 1.00 0.00 C ATOM 260 O SER A 17 -2.243 3.353 -2.116 1.00 0.00 O ATOM 261 CB SER A 17 -0.472 5.941 -1.687 1.00 0.00 C ATOM 262 OG SER A 17 -1.459 5.991 -0.664 1.00 0.00 O ATOM 0 H SER A 17 1.738 3.550 -2.437 1.00 0.00 H new ATOM 0 HA SER A 17 -0.003 3.956 -1.048 1.00 0.00 H new ATOM 0 HB2 SER A 17 0.425 6.472 -1.369 1.00 0.00 H new ATOM 0 HB3 SER A 17 -0.836 6.441 -2.585 1.00 0.00 H new ATOM 0 HG SER A 17 -1.674 6.926 -0.462 1.00 0.00 H new ATOM 268 N MET A 18 -1.257 3.694 -4.079 1.00 0.00 N ATOM 269 CA MET A 18 -2.373 3.016 -4.836 1.00 0.00 C ATOM 270 C MET A 18 -2.338 1.474 -4.608 1.00 0.00 C ATOM 271 O MET A 18 -3.330 0.795 -4.824 1.00 0.00 O ATOM 272 CB MET A 18 -2.253 3.319 -6.338 1.00 0.00 C ATOM 273 CG MET A 18 -2.929 4.659 -6.656 1.00 0.00 C ATOM 274 SD MET A 18 -4.729 4.444 -6.698 1.00 0.00 S ATOM 275 CE MET A 18 -4.852 3.760 -8.371 1.00 0.00 C ATOM 0 H MET A 18 -0.497 4.047 -4.660 1.00 0.00 H new ATOM 0 HA MET A 18 -3.322 3.403 -4.464 1.00 0.00 H new ATOM 0 HB2 MET A 18 -1.203 3.354 -6.628 1.00 0.00 H new ATOM 0 HB3 MET A 18 -2.718 2.521 -6.917 1.00 0.00 H new ATOM 0 HG2 MET A 18 -2.660 5.400 -5.904 1.00 0.00 H new ATOM 0 HG3 MET A 18 -2.576 5.036 -7.616 1.00 0.00 H new ATOM 0 HE1 MET A 18 -5.371 4.468 -9.016 1.00 0.00 H new ATOM 0 HE2 MET A 18 -3.852 3.577 -8.764 1.00 0.00 H new ATOM 0 HE3 MET A 18 -5.407 2.822 -8.341 1.00 0.00 H new ATOM 285 N GLU A 19 -1.228 0.931 -4.130 1.00 0.00 N ATOM 286 CA GLU A 19 -1.141 -0.544 -3.815 1.00 0.00 C ATOM 287 C GLU A 19 -1.802 -0.781 -2.437 1.00 0.00 C ATOM 288 O GLU A 19 -2.327 -1.843 -2.163 1.00 0.00 O ATOM 289 CB GLU A 19 0.328 -1.004 -3.738 1.00 0.00 C ATOM 290 CG GLU A 19 1.146 -0.445 -4.908 1.00 0.00 C ATOM 291 CD GLU A 19 2.025 0.708 -4.410 1.00 0.00 C ATOM 292 OE1 GLU A 19 1.539 1.825 -4.380 1.00 0.00 O ATOM 293 OE2 GLU A 19 3.160 0.454 -4.055 1.00 0.00 O ATOM 0 H GLU A 19 -0.372 1.454 -3.944 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.644 -1.107 -4.601 1.00 0.00 H new ATOM 0 HB2 GLU A 19 0.766 -0.676 -2.795 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.372 -2.093 -3.748 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.767 -1.230 -5.340 1.00 0.00 H new ATOM 0 HG3 GLU A 19 0.480 -0.095 -5.697 1.00 0.00 H new ATOM 300 N ARG A 20 -1.758 0.222 -1.581 1.00 0.00 N ATOM 301 CA ARG A 20 -2.358 0.152 -0.211 1.00 0.00 C ATOM 302 C ARG A 20 -3.878 0.311 -0.279 1.00 0.00 C ATOM 303 O ARG A 20 -4.622 -0.535 0.163 1.00 0.00 O ATOM 304 CB ARG A 20 -1.819 1.345 0.582 1.00 0.00 C ATOM 305 CG ARG A 20 -2.382 1.348 2.011 1.00 0.00 C ATOM 306 CD ARG A 20 -1.808 0.177 2.827 1.00 0.00 C ATOM 307 NE ARG A 20 -2.671 -1.040 2.669 1.00 0.00 N ATOM 308 CZ ARG A 20 -2.244 -2.207 3.078 1.00 0.00 C ATOM 309 NH1 ARG A 20 -1.333 -2.848 2.384 1.00 0.00 N ATOM 310 NH2 ARG A 20 -2.733 -2.732 4.175 1.00 0.00 N ATOM 0 H ARG A 20 -1.313 1.116 -1.790 1.00 0.00 H new ATOM 0 HA ARG A 20 -2.110 -0.807 0.244 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -0.730 1.304 0.615 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -2.087 2.274 0.078 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -2.139 2.291 2.500 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -3.469 1.276 1.978 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -0.793 -0.043 2.496 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -1.747 0.454 3.880 1.00 0.00 H new ATOM 0 HE ARG A 20 -3.593 -0.957 2.241 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -0.960 -2.436 1.529 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -0.998 -3.758 2.700 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -3.444 -2.231 4.707 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -2.402 -3.642 4.496 1.00 0.00 H new ATOM 324 N VAL A 21 -4.289 1.444 -0.802 1.00 0.00 N ATOM 325 CA VAL A 21 -5.721 1.863 -0.944 1.00 0.00 C ATOM 326 C VAL A 21 -6.657 0.688 -1.296 1.00 0.00 C ATOM 327 O VAL A 21 -7.677 0.553 -0.690 1.00 0.00 O ATOM 328 CB VAL A 21 -5.779 2.932 -2.058 1.00 0.00 C ATOM 329 CG1 VAL A 21 -5.006 2.437 -3.245 1.00 0.00 C ATOM 330 CG2 VAL A 21 -7.211 3.192 -2.498 1.00 0.00 C ATOM 0 H VAL A 21 -3.638 2.142 -1.161 1.00 0.00 H new ATOM 0 HA VAL A 21 -6.069 2.254 0.012 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.356 3.857 -1.667 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -5.040 3.184 -4.038 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.970 2.261 -2.957 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.446 1.506 -3.604 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -7.219 3.949 -3.283 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -7.648 2.269 -2.880 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -7.795 3.545 -1.648 1.00 0.00 H new ATOM 340 N GLU A 22 -6.306 -0.130 -2.273 1.00 0.00 N ATOM 341 CA GLU A 22 -7.180 -1.311 -2.691 1.00 0.00 C ATOM 342 C GLU A 22 -7.553 -2.165 -1.461 1.00 0.00 C ATOM 343 O GLU A 22 -8.694 -2.558 -1.310 1.00 0.00 O ATOM 344 CB GLU A 22 -6.465 -2.183 -3.744 1.00 0.00 C ATOM 345 CG GLU A 22 -4.955 -2.266 -3.461 1.00 0.00 C ATOM 346 CD GLU A 22 -4.543 -3.718 -3.200 1.00 0.00 C ATOM 347 OE1 GLU A 22 -4.376 -4.452 -4.159 1.00 0.00 O ATOM 348 OE2 GLU A 22 -4.400 -4.071 -2.040 1.00 0.00 O ATOM 0 H GLU A 22 -5.444 -0.036 -2.810 1.00 0.00 H new ATOM 0 HA GLU A 22 -8.092 -0.914 -3.137 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -6.894 -3.185 -3.743 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -6.630 -1.767 -4.738 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -4.397 -1.869 -4.309 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -4.705 -1.649 -2.598 1.00 0.00 H new ATOM 355 N TRP A 23 -6.603 -2.389 -0.566 1.00 0.00 N ATOM 356 CA TRP A 23 -6.851 -3.144 0.718 1.00 0.00 C ATOM 357 C TRP A 23 -8.035 -2.494 1.455 1.00 0.00 C ATOM 358 O TRP A 23 -9.004 -3.134 1.820 1.00 0.00 O ATOM 359 CB TRP A 23 -5.589 -2.963 1.593 1.00 0.00 C ATOM 360 CG TRP A 23 -5.663 -3.744 2.863 1.00 0.00 C ATOM 361 CD1 TRP A 23 -4.939 -4.819 3.065 1.00 0.00 C ATOM 362 CD2 TRP A 23 -6.418 -3.521 4.092 1.00 0.00 C ATOM 363 NE1 TRP A 23 -5.206 -5.342 4.314 1.00 0.00 N ATOM 364 CE2 TRP A 23 -6.116 -4.567 4.994 1.00 0.00 C ATOM 365 CE3 TRP A 23 -7.331 -2.548 4.502 1.00 0.00 C ATOM 366 CZ2 TRP A 23 -6.699 -4.638 6.257 1.00 0.00 C ATOM 367 CZ3 TRP A 23 -7.918 -2.609 5.773 1.00 0.00 C ATOM 368 CH2 TRP A 23 -7.605 -3.652 6.649 1.00 0.00 C ATOM 0 H TRP A 23 -5.641 -2.070 -0.678 1.00 0.00 H new ATOM 0 HA TRP A 23 -7.064 -4.195 0.521 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -4.710 -3.275 1.028 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -5.460 -1.906 1.826 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -4.237 -5.234 2.357 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -4.783 -6.193 4.685 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -7.588 -1.740 3.833 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -6.452 -5.449 6.927 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -8.617 -1.845 6.078 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -8.063 -3.695 7.626 1.00 0.00 H new ATOM 379 N LEU A 24 -7.902 -1.206 1.653 1.00 0.00 N ATOM 380 CA LEU A 24 -8.924 -0.364 2.360 1.00 0.00 C ATOM 381 C LEU A 24 -10.184 -0.276 1.489 1.00 0.00 C ATOM 382 O LEU A 24 -11.284 -0.432 1.984 1.00 0.00 O ATOM 383 CB LEU A 24 -8.346 1.057 2.592 1.00 0.00 C ATOM 384 CG LEU A 24 -7.134 1.087 3.572 1.00 0.00 C ATOM 385 CD1 LEU A 24 -7.484 0.406 4.895 1.00 0.00 C ATOM 386 CD2 LEU A 24 -5.894 0.402 2.957 1.00 0.00 C ATOM 0 H LEU A 24 -7.088 -0.678 1.339 1.00 0.00 H new ATOM 0 HA LEU A 24 -9.175 -0.810 3.322 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -8.038 1.475 1.634 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -9.134 1.701 2.982 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.899 2.135 3.758 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -6.622 0.440 5.561 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -8.323 0.924 5.360 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -7.757 -0.633 4.708 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -5.068 0.441 3.667 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -6.128 -0.638 2.729 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -5.610 0.919 2.040 1.00 0.00 H new ATOM 398 N ARG A 25 -10.006 -0.050 0.194 1.00 0.00 N ATOM 399 CA ARG A 25 -11.163 0.022 -0.778 1.00 0.00 C ATOM 400 C ARG A 25 -12.067 -1.218 -0.611 1.00 0.00 C ATOM 401 O ARG A 25 -13.275 -1.100 -0.589 1.00 0.00 O ATOM 402 CB ARG A 25 -10.630 0.049 -2.221 1.00 0.00 C ATOM 403 CG ARG A 25 -10.394 1.490 -2.680 1.00 0.00 C ATOM 404 CD ARG A 25 -10.043 1.488 -4.174 1.00 0.00 C ATOM 405 NE ARG A 25 -9.540 2.836 -4.589 1.00 0.00 N ATOM 406 CZ ARG A 25 -8.934 2.987 -5.740 1.00 0.00 C ATOM 407 NH1 ARG A 25 -7.676 2.638 -5.869 1.00 0.00 N ATOM 408 NH2 ARG A 25 -9.587 3.490 -6.759 1.00 0.00 N ATOM 0 H ARG A 25 -9.091 0.090 -0.235 1.00 0.00 H new ATOM 0 HA ARG A 25 -11.734 0.928 -0.575 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -9.699 -0.515 -2.281 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -11.342 -0.439 -2.887 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -11.285 2.092 -2.504 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -9.586 1.941 -2.104 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -9.285 0.731 -4.376 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -10.922 1.223 -4.761 1.00 0.00 H new ATOM 0 HE ARG A 25 -9.670 3.639 -3.973 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -7.170 2.249 -5.073 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -7.204 2.755 -6.765 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -10.564 3.763 -6.654 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -9.118 3.609 -7.657 1.00 0.00 H new ATOM 422 N LYS A 26 -11.475 -2.398 -0.471 1.00 0.00 N ATOM 423 CA LYS A 26 -12.278 -3.658 -0.277 1.00 0.00 C ATOM 424 C LYS A 26 -12.927 -3.644 1.121 1.00 0.00 C ATOM 425 O LYS A 26 -14.083 -3.990 1.261 1.00 0.00 O ATOM 426 CB LYS A 26 -11.365 -4.893 -0.388 1.00 0.00 C ATOM 427 CG LYS A 26 -10.746 -4.986 -1.791 1.00 0.00 C ATOM 428 CD LYS A 26 -9.347 -5.607 -1.689 1.00 0.00 C ATOM 429 CE LYS A 26 -8.561 -5.335 -2.977 1.00 0.00 C ATOM 430 NZ LYS A 26 -7.107 -5.587 -2.742 1.00 0.00 N ATOM 0 H LYS A 26 -10.465 -2.537 -0.484 1.00 0.00 H new ATOM 0 HA LYS A 26 -13.047 -3.705 -1.048 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -10.575 -4.836 0.361 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -11.939 -5.796 -0.178 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -11.378 -5.591 -2.440 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -10.684 -3.995 -2.240 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.816 -5.190 -0.833 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -9.428 -6.681 -1.522 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -8.926 -5.976 -3.780 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -8.714 -4.304 -3.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.579 -5.418 -3.622 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -6.759 -4.946 -2.001 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -6.970 -6.573 -2.440 1.00 0.00 H new ATOM 444 N LYS A 27 -12.177 -3.240 2.146 1.00 0.00 N ATOM 445 CA LYS A 27 -12.717 -3.185 3.555 1.00 0.00 C ATOM 446 C LYS A 27 -13.958 -2.276 3.619 1.00 0.00 C ATOM 447 O LYS A 27 -14.993 -2.689 4.121 1.00 0.00 O ATOM 448 CB LYS A 27 -11.624 -2.666 4.508 1.00 0.00 C ATOM 449 CG LYS A 27 -11.019 -3.843 5.286 1.00 0.00 C ATOM 450 CD LYS A 27 -10.150 -4.711 4.356 1.00 0.00 C ATOM 451 CE LYS A 27 -10.630 -6.170 4.382 1.00 0.00 C ATOM 452 NZ LYS A 27 -11.611 -6.416 3.276 1.00 0.00 N ATOM 0 H LYS A 27 -11.205 -2.945 2.057 1.00 0.00 H new ATOM 0 HA LYS A 27 -13.011 -4.189 3.862 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -10.847 -2.153 3.941 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -12.047 -1.938 5.200 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -10.416 -3.469 6.113 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -11.815 -4.448 5.720 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -10.197 -4.324 3.338 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -9.107 -4.659 4.669 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -9.778 -6.842 4.277 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -11.093 -6.390 5.344 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -11.512 -7.393 2.935 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -12.578 -6.269 3.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -11.425 -5.756 2.494 1.00 0.00 H new ATOM 466 N LEU A 28 -13.875 -1.062 3.089 1.00 0.00 N ATOM 467 CA LEU A 28 -15.072 -0.144 3.088 1.00 0.00 C ATOM 468 C LEU A 28 -16.160 -0.708 2.145 1.00 0.00 C ATOM 469 O LEU A 28 -17.335 -0.564 2.424 1.00 0.00 O ATOM 470 CB LEU A 28 -14.685 1.301 2.678 1.00 0.00 C ATOM 471 CG LEU A 28 -13.976 1.342 1.309 1.00 0.00 C ATOM 472 CD1 LEU A 28 -14.965 1.756 0.213 1.00 0.00 C ATOM 473 CD2 LEU A 28 -12.832 2.362 1.364 1.00 0.00 C ATOM 0 H LEU A 28 -13.034 -0.674 2.661 1.00 0.00 H new ATOM 0 HA LEU A 28 -15.466 -0.096 4.103 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -15.582 1.920 2.641 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -14.032 1.731 3.438 1.00 0.00 H new ATOM 0 HG LEU A 28 -13.584 0.351 1.081 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -14.453 1.781 -0.749 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -15.782 1.036 0.170 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -15.364 2.745 0.438 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -12.327 2.395 0.398 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -13.234 3.348 1.597 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -12.120 2.069 2.136 1.00 0.00 H new ATOM 485 N GLN A 29 -15.770 -1.378 1.054 1.00 0.00 N ATOM 486 CA GLN A 29 -16.772 -1.991 0.099 1.00 0.00 C ATOM 487 C GLN A 29 -17.663 -3.016 0.817 1.00 0.00 C ATOM 488 O GLN A 29 -18.828 -3.167 0.485 1.00 0.00 O ATOM 489 CB GLN A 29 -16.046 -2.691 -1.064 1.00 0.00 C ATOM 490 CG GLN A 29 -15.686 -1.672 -2.153 1.00 0.00 C ATOM 491 CD GLN A 29 -16.696 -1.734 -3.311 1.00 0.00 C ATOM 492 OE1 GLN A 29 -16.311 -1.884 -4.452 1.00 0.00 O ATOM 493 NE2 GLN A 29 -17.979 -1.619 -3.076 1.00 0.00 N ATOM 0 H GLN A 29 -14.795 -1.522 0.792 1.00 0.00 H new ATOM 0 HA GLN A 29 -17.395 -1.184 -0.287 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -15.142 -3.178 -0.698 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -16.681 -3.472 -1.482 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -15.673 -0.668 -1.729 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -14.682 -1.872 -2.528 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -18.313 -1.493 -2.121 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -18.644 -1.656 -3.848 1.00 0.00 H new ATOM 502 N ASP A 30 -17.118 -3.693 1.801 1.00 0.00 N ATOM 503 CA ASP A 30 -17.901 -4.714 2.595 1.00 0.00 C ATOM 504 C ASP A 30 -19.060 -4.044 3.362 1.00 0.00 C ATOM 505 O ASP A 30 -20.072 -4.671 3.634 1.00 0.00 O ATOM 506 CB ASP A 30 -16.983 -5.445 3.604 1.00 0.00 C ATOM 507 CG ASP A 30 -15.739 -6.046 2.919 1.00 0.00 C ATOM 508 OD1 ASP A 30 -15.886 -6.706 1.899 1.00 0.00 O ATOM 509 OD2 ASP A 30 -14.655 -5.847 3.442 1.00 0.00 O ATOM 0 H ASP A 30 -16.148 -3.584 2.097 1.00 0.00 H new ATOM 0 HA ASP A 30 -18.309 -5.436 1.888 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -16.669 -4.747 4.380 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -17.545 -6.238 4.097 1.00 0.00 H new ATOM 514 N VAL A 31 -18.914 -2.781 3.690 1.00 0.00 N ATOM 515 CA VAL A 31 -19.985 -2.021 4.428 1.00 0.00 C ATOM 516 C VAL A 31 -20.756 -1.129 3.417 1.00 0.00 C ATOM 517 O VAL A 31 -20.895 0.073 3.605 1.00 0.00 O ATOM 518 CB VAL A 31 -19.347 -1.150 5.546 1.00 0.00 C ATOM 519 CG1 VAL A 31 -20.425 -0.745 6.560 1.00 0.00 C ATOM 520 CG2 VAL A 31 -18.245 -1.929 6.281 1.00 0.00 C ATOM 0 H VAL A 31 -18.082 -2.231 3.474 1.00 0.00 H new ATOM 0 HA VAL A 31 -20.678 -2.720 4.896 1.00 0.00 H new ATOM 0 HB VAL A 31 -18.911 -0.265 5.083 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -19.976 -0.134 7.344 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -21.203 -0.173 6.055 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -20.862 -1.640 7.003 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -17.812 -1.300 7.059 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -18.672 -2.824 6.733 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -17.468 -2.216 5.573 1.00 0.00 H new ATOM 530 N HIS A 32 -21.257 -1.719 2.341 1.00 0.00 N ATOM 531 CA HIS A 32 -22.018 -0.935 1.306 1.00 0.00 C ATOM 532 C HIS A 32 -23.478 -1.412 1.268 1.00 0.00 C ATOM 533 O HIS A 32 -23.751 -2.574 1.002 1.00 0.00 O ATOM 534 CB HIS A 32 -21.370 -1.134 -0.076 1.00 0.00 C ATOM 535 CG HIS A 32 -20.271 -0.122 -0.290 1.00 0.00 C ATOM 536 ND1 HIS A 32 -19.976 0.392 -1.544 1.00 0.00 N ATOM 537 CD2 HIS A 32 -19.380 0.470 0.572 1.00 0.00 C ATOM 538 CE1 HIS A 32 -18.946 1.248 -1.400 1.00 0.00 C ATOM 539 NE2 HIS A 32 -18.545 1.332 -0.130 1.00 0.00 N ATOM 0 H HIS A 32 -21.168 -2.715 2.139 1.00 0.00 H new ATOM 0 HA HIS A 32 -21.992 0.124 1.565 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -20.965 -2.143 -0.153 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -22.124 -1.033 -0.857 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -19.335 0.292 1.636 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -18.499 1.800 -2.214 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -17.789 1.905 0.245 1.00 0.00 H new ATOM 547 N ASN A 33 -24.415 -0.517 1.529 1.00 0.00 N ATOM 548 CA ASN A 33 -25.874 -0.893 1.509 1.00 0.00 C ATOM 549 C ASN A 33 -26.428 -0.815 0.069 1.00 0.00 C ATOM 550 O ASN A 33 -25.910 -0.089 -0.769 1.00 0.00 O ATOM 551 CB ASN A 33 -26.676 0.042 2.446 1.00 0.00 C ATOM 552 CG ASN A 33 -26.667 1.491 1.926 1.00 0.00 C ATOM 553 OD1 ASN A 33 -25.756 2.242 2.210 1.00 0.00 O ATOM 554 ND2 ASN A 33 -27.647 1.916 1.172 1.00 0.00 N ATOM 0 H ASN A 33 -24.229 0.460 1.755 1.00 0.00 H new ATOM 0 HA ASN A 33 -25.978 -1.918 1.864 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -27.704 -0.312 2.525 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -26.249 0.010 3.449 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -27.644 2.875 0.825 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -28.414 1.288 0.931 1.00 0.00 H new ATOM 561 N PHE A 34 -27.473 -1.569 -0.214 1.00 0.00 N ATOM 562 CA PHE A 34 -28.088 -1.571 -1.592 1.00 0.00 C ATOM 563 C PHE A 34 -29.590 -1.928 -1.514 1.00 0.00 C ATOM 564 O PHE A 34 -30.352 -1.326 -2.252 1.00 0.00 O ATOM 565 CB PHE A 34 -27.352 -2.573 -2.527 1.00 0.00 C ATOM 566 CG PHE A 34 -26.973 -3.853 -1.796 1.00 0.00 C ATOM 567 CD1 PHE A 34 -27.876 -4.923 -1.736 1.00 0.00 C ATOM 568 CD2 PHE A 34 -25.719 -3.963 -1.180 1.00 0.00 C ATOM 569 CE1 PHE A 34 -27.527 -6.096 -1.061 1.00 0.00 C ATOM 570 CE2 PHE A 34 -25.371 -5.138 -0.505 1.00 0.00 C ATOM 571 CZ PHE A 34 -26.275 -6.204 -0.444 1.00 0.00 C ATOM 572 OXT PHE A 34 -29.956 -2.790 -0.723 1.00 0.00 O ATOM 0 H PHE A 34 -27.930 -2.188 0.455 1.00 0.00 H new ATOM 0 HA PHE A 34 -27.984 -0.569 -2.008 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -27.991 -2.815 -3.376 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -26.454 -2.104 -2.928 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -28.842 -4.841 -2.212 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -25.021 -3.140 -1.226 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -28.224 -6.920 -1.015 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -24.404 -5.222 -0.031 1.00 0.00 H new ATOM 0 HZ PHE A 34 -26.007 -7.110 0.079 1.00 0.00 H new TER 582 PHE A 34