USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 349 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 15 MET CE :methyl -136:sc= 0 (180deg=-2.57!) USER MOD Set 1.2: A 25 LYS NZ :NH3+ -130:sc= -0.301 (180deg=-2.38!) USER MOD Single : A 6 ASN : amide:sc= -1.2 K(o=-1.2,f=0) USER MOD Single : A 10 LYS NZ :NH3+ 164:sc= -0.555 (180deg=-1.33) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.933 K(o=-0.93,f=0) USER MOD Single : A 33 ASN : amide:sc= -3! K(o=-3!,f=-0.25) USER MOD Single : A 34 ASN : amide:sc= 0 K(o=0,f=-0.53) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 3 11.586 1.817 -4.253 1.00 0.00 N ATOM 2 CA ALA A 3 11.626 3.302 -4.298 1.00 0.00 C ATOM 3 C ALA A 3 11.697 3.889 -2.892 1.00 0.00 C ATOM 4 O ALA A 3 10.703 3.912 -2.166 1.00 0.00 O ATOM 5 CB ALA A 3 10.407 3.839 -5.032 1.00 0.00 C ATOM 0 HA ALA A 3 12.524 3.602 -4.837 1.00 0.00 H new ATOM 0 HB1 ALA A 3 10.448 4.928 -5.058 1.00 0.00 H new ATOM 0 HB2 ALA A 3 10.396 3.452 -6.051 1.00 0.00 H new ATOM 0 HB3 ALA A 3 9.502 3.523 -4.514 1.00 0.00 H new ATOM 10 N LEU A 4 12.881 4.365 -2.515 1.00 0.00 N ATOM 11 CA LEU A 4 13.085 4.952 -1.196 1.00 0.00 C ATOM 12 C LEU A 4 12.389 6.304 -1.089 1.00 0.00 C ATOM 13 O LEU A 4 11.491 6.488 -0.266 1.00 0.00 O ATOM 14 CB LEU A 4 14.582 5.115 -0.906 1.00 0.00 C ATOM 15 CG LEU A 4 15.354 3.812 -0.678 1.00 0.00 C ATOM 16 CD1 LEU A 4 15.509 3.040 -1.980 1.00 0.00 C ATOM 17 CD2 LEU A 4 16.714 4.103 -0.063 1.00 0.00 C ATOM 0 H LEU A 4 13.713 4.355 -3.105 1.00 0.00 H new ATOM 0 HA LEU A 4 12.651 4.277 -0.458 1.00 0.00 H new ATOM 0 HB2 LEU A 4 15.040 5.647 -1.740 1.00 0.00 H new ATOM 0 HB3 LEU A 4 14.697 5.745 -0.024 1.00 0.00 H new ATOM 0 HG LEU A 4 14.785 3.194 0.016 1.00 0.00 H new ATOM 0 HD11 LEU A 4 16.060 2.118 -1.793 1.00 0.00 H new ATOM 0 HD12 LEU A 4 14.524 2.799 -2.379 1.00 0.00 H new ATOM 0 HD13 LEU A 4 16.054 3.649 -2.701 1.00 0.00 H new ATOM 0 HD21 LEU A 4 17.251 3.167 0.093 1.00 0.00 H new ATOM 0 HD22 LEU A 4 17.287 4.743 -0.734 1.00 0.00 H new ATOM 0 HD23 LEU A 4 16.580 4.608 0.894 1.00 0.00 H new ATOM 29 N GLU A 5 12.810 7.247 -1.925 1.00 0.00 N ATOM 30 CA GLU A 5 12.226 8.584 -1.927 1.00 0.00 C ATOM 31 C GLU A 5 10.794 8.553 -2.453 1.00 0.00 C ATOM 32 O GLU A 5 10.382 7.594 -3.106 1.00 0.00 O ATOM 33 CB GLU A 5 13.075 9.532 -2.775 1.00 0.00 C ATOM 34 CG GLU A 5 13.272 9.058 -4.207 1.00 0.00 C ATOM 35 CD GLU A 5 14.042 10.055 -5.051 1.00 0.00 C ATOM 36 OE1 GLU A 5 15.289 10.019 -5.022 1.00 0.00 O ATOM 37 OE2 GLU A 5 13.395 10.871 -5.742 1.00 0.00 O ATOM 0 H GLU A 5 13.553 7.111 -2.610 1.00 0.00 H new ATOM 0 HA GLU A 5 12.207 8.947 -0.899 1.00 0.00 H new ATOM 0 HB2 GLU A 5 12.604 10.515 -2.788 1.00 0.00 H new ATOM 0 HB3 GLU A 5 14.050 9.653 -2.304 1.00 0.00 H new ATOM 0 HG2 GLU A 5 13.803 8.106 -4.201 1.00 0.00 H new ATOM 0 HG3 GLU A 5 12.299 8.877 -4.663 1.00 0.00 H new ATOM 44 N ASN A 6 10.043 9.612 -2.160 1.00 0.00 N ATOM 45 CA ASN A 6 8.657 9.721 -2.601 1.00 0.00 C ATOM 46 C ASN A 6 7.825 8.541 -2.106 1.00 0.00 C ATOM 47 O ASN A 6 7.388 7.704 -2.896 1.00 0.00 O ATOM 48 CB ASN A 6 8.591 9.809 -4.128 1.00 0.00 C ATOM 49 CG ASN A 6 9.239 11.071 -4.665 1.00 0.00 C ATOM 50 OD1 ASN A 6 8.584 12.099 -4.825 1.00 0.00 O ATOM 51 ND2 ASN A 6 10.536 10.998 -4.944 1.00 0.00 N ATOM 0 H ASN A 6 10.374 10.409 -1.617 1.00 0.00 H new ATOM 0 HA ASN A 6 8.239 10.633 -2.173 1.00 0.00 H new ATOM 0 HB2 ASN A 6 9.084 8.939 -4.561 1.00 0.00 H new ATOM 0 HB3 ASN A 6 7.549 9.776 -4.446 1.00 0.00 H new ATOM 0 HD21 ASN A 6 11.027 11.816 -5.306 1.00 0.00 H new ATOM 0 HD22 ASN A 6 11.041 10.124 -4.796 1.00 0.00 H new ATOM 58 N VAL A 7 7.614 8.477 -0.794 1.00 0.00 N ATOM 59 CA VAL A 7 6.826 7.403 -0.202 1.00 0.00 C ATOM 60 C VAL A 7 5.390 7.447 -0.710 1.00 0.00 C ATOM 61 O VAL A 7 4.725 6.417 -0.820 1.00 0.00 O ATOM 62 CB VAL A 7 6.821 7.483 1.337 1.00 0.00 C ATOM 63 CG1 VAL A 7 8.213 7.225 1.889 1.00 0.00 C ATOM 64 CG2 VAL A 7 6.298 8.834 1.804 1.00 0.00 C ATOM 0 H VAL A 7 7.977 9.155 -0.123 1.00 0.00 H new ATOM 0 HA VAL A 7 7.291 6.463 -0.500 1.00 0.00 H new ATOM 0 HB VAL A 7 6.153 6.711 1.718 1.00 0.00 H new ATOM 0 HG11 VAL A 7 8.190 7.286 2.977 1.00 0.00 H new ATOM 0 HG12 VAL A 7 8.545 6.232 1.588 1.00 0.00 H new ATOM 0 HG13 VAL A 7 8.904 7.973 1.499 1.00 0.00 H new ATOM 0 HG21 VAL A 7 6.303 8.869 2.893 1.00 0.00 H new ATOM 0 HG22 VAL A 7 6.936 9.626 1.412 1.00 0.00 H new ATOM 0 HG23 VAL A 7 5.280 8.975 1.441 1.00 0.00 H new ATOM 74 N ASP A 8 4.921 8.652 -1.018 1.00 0.00 N ATOM 75 CA ASP A 8 3.569 8.844 -1.526 1.00 0.00 C ATOM 76 C ASP A 8 3.380 8.084 -2.828 1.00 0.00 C ATOM 77 O ASP A 8 2.301 7.565 -3.103 1.00 0.00 O ATOM 78 CB ASP A 8 3.297 10.329 -1.754 1.00 0.00 C ATOM 79 CG ASP A 8 3.503 11.157 -0.501 1.00 0.00 C ATOM 80 OD1 ASP A 8 4.650 11.588 -0.257 1.00 0.00 O ATOM 81 OD2 ASP A 8 2.518 11.375 0.236 1.00 0.00 O ATOM 0 H ASP A 8 5.460 9.513 -0.924 1.00 0.00 H new ATOM 0 HA ASP A 8 2.866 8.461 -0.787 1.00 0.00 H new ATOM 0 HB2 ASP A 8 3.954 10.698 -2.542 1.00 0.00 H new ATOM 0 HB3 ASP A 8 2.273 10.458 -2.106 1.00 0.00 H new ATOM 86 N ALA A 9 4.436 8.030 -3.632 1.00 0.00 N ATOM 87 CA ALA A 9 4.391 7.325 -4.905 1.00 0.00 C ATOM 88 C ALA A 9 3.979 5.875 -4.693 1.00 0.00 C ATOM 89 O ALA A 9 3.207 5.318 -5.472 1.00 0.00 O ATOM 90 CB ALA A 9 5.743 7.399 -5.593 1.00 0.00 C ATOM 0 H ALA A 9 5.334 8.467 -3.423 1.00 0.00 H new ATOM 0 HA ALA A 9 3.649 7.804 -5.544 1.00 0.00 H new ATOM 0 HB1 ALA A 9 5.697 6.868 -6.544 1.00 0.00 H new ATOM 0 HB2 ALA A 9 6.004 8.442 -5.772 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.500 6.940 -4.958 1.00 0.00 H new ATOM 96 N LYS A 10 4.502 5.271 -3.630 1.00 0.00 N ATOM 97 CA LYS A 10 4.179 3.889 -3.301 1.00 0.00 C ATOM 98 C LYS A 10 2.725 3.790 -2.857 1.00 0.00 C ATOM 99 O LYS A 10 1.982 2.906 -3.289 1.00 0.00 O ATOM 100 CB LYS A 10 5.100 3.376 -2.192 1.00 0.00 C ATOM 101 CG LYS A 10 6.571 3.690 -2.423 1.00 0.00 C ATOM 102 CD LYS A 10 7.299 2.545 -3.116 1.00 0.00 C ATOM 103 CE LYS A 10 6.731 2.264 -4.496 1.00 0.00 C ATOM 104 NZ LYS A 10 7.579 1.309 -5.263 1.00 0.00 N ATOM 0 H LYS A 10 5.151 5.718 -2.983 1.00 0.00 H new ATOM 0 HA LYS A 10 4.326 3.273 -4.188 1.00 0.00 H new ATOM 0 HB2 LYS A 10 4.789 3.813 -1.243 1.00 0.00 H new ATOM 0 HB3 LYS A 10 4.978 2.297 -2.101 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.658 4.593 -3.027 1.00 0.00 H new ATOM 0 HG3 LYS A 10 7.051 3.899 -1.467 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.358 2.788 -3.202 1.00 0.00 H new ATOM 0 HD3 LYS A 10 7.227 1.646 -2.504 1.00 0.00 H new ATOM 0 HE2 LYS A 10 5.724 1.858 -4.398 1.00 0.00 H new ATOM 0 HE3 LYS A 10 6.645 3.199 -5.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 7.039 0.935 -6.069 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 8.426 1.800 -5.612 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 7.865 0.524 -4.644 1.00 0.00 H new ATOM 118 N ILE A 11 2.324 4.709 -1.988 1.00 0.00 N ATOM 119 CA ILE A 11 0.958 4.736 -1.495 1.00 0.00 C ATOM 120 C ILE A 11 -0.020 4.832 -2.659 1.00 0.00 C ATOM 121 O ILE A 11 -0.894 3.981 -2.818 1.00 0.00 O ATOM 122 CB ILE A 11 0.721 5.915 -0.539 1.00 0.00 C ATOM 123 CG1 ILE A 11 1.702 5.847 0.637 1.00 0.00 C ATOM 124 CG2 ILE A 11 -0.719 5.892 -0.050 1.00 0.00 C ATOM 125 CD1 ILE A 11 1.554 6.986 1.624 1.00 0.00 C ATOM 0 H ILE A 11 2.925 5.442 -1.612 1.00 0.00 H new ATOM 0 HA ILE A 11 0.793 3.809 -0.946 1.00 0.00 H new ATOM 0 HB ILE A 11 0.894 6.852 -1.068 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.560 4.903 1.162 1.00 0.00 H new ATOM 0 HG13 ILE A 11 2.720 5.845 0.249 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -0.886 6.729 0.628 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -1.394 5.975 -0.902 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -0.910 4.956 0.475 1.00 0.00 H new ATOM 0 HD11 ILE A 11 2.282 6.868 2.427 1.00 0.00 H new ATOM 0 HD12 ILE A 11 1.726 7.934 1.114 1.00 0.00 H new ATOM 0 HD13 ILE A 11 0.547 6.977 2.042 1.00 0.00 H new ATOM 137 N ALA A 12 0.127 5.884 -3.459 1.00 0.00 N ATOM 138 CA ALA A 12 -0.725 6.079 -4.623 1.00 0.00 C ATOM 139 C ALA A 12 -0.663 4.849 -5.514 1.00 0.00 C ATOM 140 O ALA A 12 -1.663 4.447 -6.116 1.00 0.00 O ATOM 141 CB ALA A 12 -0.300 7.320 -5.394 1.00 0.00 C ATOM 0 H ALA A 12 0.828 6.612 -3.321 1.00 0.00 H new ATOM 0 HA ALA A 12 -1.753 6.224 -4.290 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -0.948 7.450 -6.261 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -0.379 8.194 -4.748 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.732 7.206 -5.726 1.00 0.00 H new ATOM 147 N LYS A 13 0.527 4.254 -5.592 1.00 0.00 N ATOM 148 CA LYS A 13 0.725 3.055 -6.389 1.00 0.00 C ATOM 149 C LYS A 13 -0.287 1.998 -5.966 1.00 0.00 C ATOM 150 O LYS A 13 -0.758 1.210 -6.786 1.00 0.00 O ATOM 151 CB LYS A 13 2.153 2.525 -6.227 1.00 0.00 C ATOM 152 CG LYS A 13 2.466 1.338 -7.121 1.00 0.00 C ATOM 153 CD LYS A 13 2.518 1.735 -8.584 1.00 0.00 C ATOM 154 CE LYS A 13 3.594 0.961 -9.309 1.00 0.00 C ATOM 155 NZ LYS A 13 3.497 1.117 -10.786 1.00 0.00 N ATOM 0 H LYS A 13 1.364 4.586 -5.112 1.00 0.00 H new ATOM 0 HA LYS A 13 0.576 3.298 -7.441 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.857 3.329 -6.444 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.309 2.237 -5.187 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.422 0.904 -6.828 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.709 0.567 -6.980 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.551 1.548 -9.051 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.712 2.804 -8.669 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.574 1.301 -8.973 1.00 0.00 H new ATOM 0 HE3 LYS A 13 3.517 -0.095 -9.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 4.254 0.570 -11.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 2.573 0.769 -11.112 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 3.597 2.122 -11.036 1.00 0.00 H new ATOM 169 N LEU A 14 -0.615 1.991 -4.673 1.00 0.00 N ATOM 170 CA LEU A 14 -1.598 1.054 -4.145 1.00 0.00 C ATOM 171 C LEU A 14 -3.009 1.600 -4.337 1.00 0.00 C ATOM 172 O LEU A 14 -3.965 0.838 -4.483 1.00 0.00 O ATOM 173 CB LEU A 14 -1.346 0.773 -2.661 1.00 0.00 C ATOM 174 CG LEU A 14 -0.376 -0.373 -2.373 1.00 0.00 C ATOM 175 CD1 LEU A 14 1.064 0.091 -2.524 1.00 0.00 C ATOM 176 CD2 LEU A 14 -0.616 -0.940 -0.982 1.00 0.00 C ATOM 0 H LEU A 14 -0.215 2.621 -3.978 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.500 0.118 -4.695 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.960 1.680 -2.196 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -2.300 0.550 -2.182 1.00 0.00 H new ATOM 0 HG LEU A 14 -0.556 -1.165 -3.100 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.738 -0.740 -2.315 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.228 0.443 -3.542 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.260 0.903 -1.823 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.084 -1.755 -0.795 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.467 -0.156 -0.239 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -1.637 -1.316 -0.913 1.00 0.00 H new ATOM 188 N MET A 15 -3.131 2.928 -4.334 1.00 0.00 N ATOM 189 CA MET A 15 -4.424 3.581 -4.521 1.00 0.00 C ATOM 190 C MET A 15 -5.022 3.197 -5.868 1.00 0.00 C ATOM 191 O MET A 15 -6.239 3.238 -6.051 1.00 0.00 O ATOM 192 CB MET A 15 -4.279 5.101 -4.431 1.00 0.00 C ATOM 193 CG MET A 15 -3.983 5.612 -3.030 1.00 0.00 C ATOM 194 SD MET A 15 -3.893 7.412 -2.957 1.00 0.00 S ATOM 195 CE MET A 15 -3.697 7.678 -1.197 1.00 0.00 C ATOM 0 H MET A 15 -2.350 3.571 -4.204 1.00 0.00 H new ATOM 0 HA MET A 15 -5.092 3.246 -3.728 1.00 0.00 H new ATOM 0 HB2 MET A 15 -3.479 5.420 -5.099 1.00 0.00 H new ATOM 0 HB3 MET A 15 -5.198 5.565 -4.789 1.00 0.00 H new ATOM 0 HG2 MET A 15 -4.758 5.262 -2.348 1.00 0.00 H new ATOM 0 HG3 MET A 15 -3.039 5.190 -2.684 1.00 0.00 H new ATOM 0 HE1 MET A 15 -4.345 8.495 -0.878 1.00 0.00 H new ATOM 0 HE2 MET A 15 -3.967 6.769 -0.659 1.00 0.00 H new ATOM 0 HE3 MET A 15 -2.659 7.932 -0.981 1.00 0.00 H new ATOM 205 N GLY A 16 -4.150 2.836 -6.808 1.00 0.00 N ATOM 206 CA GLY A 16 -4.600 2.433 -8.130 1.00 0.00 C ATOM 207 C GLY A 16 -5.773 1.480 -8.069 1.00 0.00 C ATOM 208 O GLY A 16 -6.834 1.750 -8.633 1.00 0.00 O ATOM 0 H GLY A 16 -3.139 2.816 -6.677 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.882 3.318 -8.701 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -3.776 1.959 -8.663 1.00 0.00 H new ATOM 212 N GLU A 17 -5.578 0.360 -7.382 1.00 0.00 N ATOM 213 CA GLU A 17 -6.629 -0.641 -7.232 1.00 0.00 C ATOM 214 C GLU A 17 -7.877 -0.022 -6.608 1.00 0.00 C ATOM 215 O GLU A 17 -9.001 -0.339 -6.995 1.00 0.00 O ATOM 216 CB GLU A 17 -6.138 -1.804 -6.372 1.00 0.00 C ATOM 217 CG GLU A 17 -5.240 -2.768 -7.125 1.00 0.00 C ATOM 218 CD GLU A 17 -4.483 -3.704 -6.204 1.00 0.00 C ATOM 219 OE1 GLU A 17 -3.361 -3.347 -5.785 1.00 0.00 O ATOM 220 OE2 GLU A 17 -5.011 -4.794 -5.899 1.00 0.00 O ATOM 0 H GLU A 17 -4.701 0.122 -6.919 1.00 0.00 H new ATOM 0 HA GLU A 17 -6.884 -1.017 -8.223 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -5.596 -1.408 -5.513 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -6.999 -2.348 -5.983 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.844 -3.355 -7.817 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.528 -2.201 -7.725 1.00 0.00 H new ATOM 227 N GLY A 18 -7.662 0.863 -5.638 1.00 0.00 N ATOM 228 CA GLY A 18 -8.769 1.525 -4.970 1.00 0.00 C ATOM 229 C GLY A 18 -9.259 0.762 -3.754 1.00 0.00 C ATOM 230 O GLY A 18 -10.231 0.011 -3.835 1.00 0.00 O ATOM 0 H GLY A 18 -6.738 1.134 -5.302 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -8.459 2.525 -4.666 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -9.592 1.647 -5.674 1.00 0.00 H new ATOM 234 N TYR A 19 -8.586 0.959 -2.625 1.00 0.00 N ATOM 235 CA TYR A 19 -8.952 0.286 -1.383 1.00 0.00 C ATOM 236 C TYR A 19 -8.776 1.212 -0.185 1.00 0.00 C ATOM 237 O TYR A 19 -8.382 2.369 -0.337 1.00 0.00 O ATOM 238 CB TYR A 19 -8.105 -0.975 -1.196 1.00 0.00 C ATOM 239 CG TYR A 19 -8.654 -2.188 -1.915 1.00 0.00 C ATOM 240 CD1 TYR A 19 -8.377 -2.407 -3.257 1.00 0.00 C ATOM 241 CD2 TYR A 19 -9.448 -3.113 -1.248 1.00 0.00 C ATOM 242 CE1 TYR A 19 -8.875 -3.513 -3.917 1.00 0.00 C ATOM 243 CE2 TYR A 19 -9.948 -4.224 -1.900 1.00 0.00 C ATOM 244 CZ TYR A 19 -9.660 -4.419 -3.235 1.00 0.00 C ATOM 245 OH TYR A 19 -10.156 -5.523 -3.887 1.00 0.00 O ATOM 0 H TYR A 19 -7.782 1.581 -2.544 1.00 0.00 H new ATOM 0 HA TYR A 19 -10.003 0.006 -1.448 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -7.094 -0.779 -1.552 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -8.030 -1.197 -0.132 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -7.762 -1.701 -3.794 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -9.678 -2.961 -0.204 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -8.651 -3.668 -4.962 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -10.561 -4.936 -1.367 1.00 0.00 H new ATOM 0 HH TYR A 19 -10.688 -6.060 -3.263 1.00 0.00 H new ATOM 255 N ALA A 20 -9.073 0.698 1.007 1.00 0.00 N ATOM 256 CA ALA A 20 -8.940 1.477 2.234 1.00 0.00 C ATOM 257 C ALA A 20 -7.540 2.061 2.357 1.00 0.00 C ATOM 258 O ALA A 20 -6.573 1.485 1.864 1.00 0.00 O ATOM 259 CB ALA A 20 -9.254 0.611 3.446 1.00 0.00 C ATOM 0 H ALA A 20 -9.407 -0.255 1.148 1.00 0.00 H new ATOM 0 HA ALA A 20 -9.653 2.300 2.192 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -9.151 1.205 4.354 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -10.275 0.237 3.371 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -8.561 -0.230 3.482 1.00 0.00 H new ATOM 265 N PHE A 21 -7.438 3.207 3.020 1.00 0.00 N ATOM 266 CA PHE A 21 -6.153 3.867 3.208 1.00 0.00 C ATOM 267 C PHE A 21 -5.369 3.191 4.325 1.00 0.00 C ATOM 268 O PHE A 21 -4.138 3.145 4.297 1.00 0.00 O ATOM 269 CB PHE A 21 -6.355 5.348 3.533 1.00 0.00 C ATOM 270 CG PHE A 21 -7.094 6.104 2.465 1.00 0.00 C ATOM 271 CD1 PHE A 21 -6.422 6.599 1.358 1.00 0.00 C ATOM 272 CD2 PHE A 21 -8.458 6.321 2.571 1.00 0.00 C ATOM 273 CE1 PHE A 21 -7.100 7.296 0.376 1.00 0.00 C ATOM 274 CE2 PHE A 21 -9.140 7.018 1.591 1.00 0.00 C ATOM 275 CZ PHE A 21 -8.460 7.506 0.492 1.00 0.00 C ATOM 0 H PHE A 21 -8.230 3.698 3.436 1.00 0.00 H new ATOM 0 HA PHE A 21 -5.586 3.786 2.281 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.902 5.434 4.472 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -5.382 5.813 3.688 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -5.358 6.438 1.262 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -8.994 5.942 3.428 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -6.566 7.677 -0.482 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -10.204 7.181 1.685 1.00 0.00 H new ATOM 0 HZ PHE A 21 -8.991 8.051 -0.275 1.00 0.00 H new ATOM 285 N GLU A 22 -6.092 2.664 5.307 1.00 0.00 N ATOM 286 CA GLU A 22 -5.468 1.985 6.435 1.00 0.00 C ATOM 287 C GLU A 22 -4.753 0.721 5.976 1.00 0.00 C ATOM 288 O GLU A 22 -3.628 0.449 6.391 1.00 0.00 O ATOM 289 CB GLU A 22 -6.513 1.634 7.498 1.00 0.00 C ATOM 290 CG GLU A 22 -7.222 2.844 8.082 1.00 0.00 C ATOM 291 CD GLU A 22 -8.234 2.467 9.147 1.00 0.00 C ATOM 292 OE1 GLU A 22 -9.408 2.230 8.793 1.00 0.00 O ATOM 293 OE2 GLU A 22 -7.852 2.406 10.335 1.00 0.00 O ATOM 0 H GLU A 22 -7.111 2.694 5.344 1.00 0.00 H new ATOM 0 HA GLU A 22 -4.735 2.663 6.871 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -7.255 0.967 7.059 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -6.027 1.085 8.304 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -6.484 3.522 8.511 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -7.726 3.387 7.282 1.00 0.00 H new ATOM 300 N GLU A 23 -5.412 -0.048 5.112 1.00 0.00 N ATOM 301 CA GLU A 23 -4.838 -1.287 4.600 1.00 0.00 C ATOM 302 C GLU A 23 -3.599 -1.018 3.748 1.00 0.00 C ATOM 303 O GLU A 23 -2.682 -1.839 3.696 1.00 0.00 O ATOM 304 CB GLU A 23 -5.877 -2.051 3.781 1.00 0.00 C ATOM 305 CG GLU A 23 -6.996 -2.622 4.628 1.00 0.00 C ATOM 306 CD GLU A 23 -7.885 -3.578 3.856 1.00 0.00 C ATOM 307 OE1 GLU A 23 -8.866 -3.111 3.242 1.00 0.00 O ATOM 308 OE2 GLU A 23 -7.599 -4.794 3.867 1.00 0.00 O ATOM 0 H GLU A 23 -6.342 0.166 4.753 1.00 0.00 H new ATOM 0 HA GLU A 23 -4.536 -1.892 5.455 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -6.301 -1.384 3.030 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -5.384 -2.862 3.245 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -6.568 -3.142 5.485 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -7.602 -1.805 5.020 1.00 0.00 H new ATOM 315 N VAL A 24 -3.576 0.135 3.090 1.00 0.00 N ATOM 316 CA VAL A 24 -2.455 0.507 2.232 1.00 0.00 C ATOM 317 C VAL A 24 -1.204 0.840 3.043 1.00 0.00 C ATOM 318 O VAL A 24 -0.212 0.114 2.990 1.00 0.00 O ATOM 319 CB VAL A 24 -2.813 1.711 1.340 1.00 0.00 C ATOM 320 CG1 VAL A 24 -1.603 2.178 0.544 1.00 0.00 C ATOM 321 CG2 VAL A 24 -3.960 1.356 0.404 1.00 0.00 C ATOM 0 H VAL A 24 -4.321 0.830 3.134 1.00 0.00 H new ATOM 0 HA VAL A 24 -2.244 -0.359 1.604 1.00 0.00 H new ATOM 0 HB VAL A 24 -3.130 2.530 1.986 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.883 3.029 -0.077 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -0.809 2.475 1.229 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -1.250 1.366 -0.091 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -4.201 2.217 -0.219 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -3.666 0.520 -0.230 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -4.835 1.077 0.991 1.00 0.00 H new ATOM 331 N LYS A 25 -1.255 1.941 3.788 1.00 0.00 N ATOM 332 CA LYS A 25 -0.113 2.372 4.591 1.00 0.00 C ATOM 333 C LYS A 25 0.359 1.273 5.540 1.00 0.00 C ATOM 334 O LYS A 25 1.554 1.157 5.811 1.00 0.00 O ATOM 335 CB LYS A 25 -0.448 3.638 5.384 1.00 0.00 C ATOM 336 CG LYS A 25 -0.512 4.899 4.536 1.00 0.00 C ATOM 337 CD LYS A 25 -1.794 4.972 3.725 1.00 0.00 C ATOM 338 CE LYS A 25 -1.974 6.342 3.092 1.00 0.00 C ATOM 339 NZ LYS A 25 -3.210 6.416 2.266 1.00 0.00 N ATOM 0 H LYS A 25 -2.071 2.549 3.853 1.00 0.00 H new ATOM 0 HA LYS A 25 0.699 2.593 3.898 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -1.407 3.499 5.883 1.00 0.00 H new ATOM 0 HB3 LYS A 25 0.301 3.775 6.164 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -0.440 5.774 5.181 1.00 0.00 H new ATOM 0 HG3 LYS A 25 0.345 4.928 3.863 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.777 4.209 2.946 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -2.646 4.752 4.368 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -2.015 7.100 3.874 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -1.108 6.571 2.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -2.979 6.806 1.330 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -3.611 5.463 2.155 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -3.905 7.031 2.736 1.00 0.00 H new ATOM 353 N ARG A 26 -0.572 0.469 6.047 1.00 0.00 N ATOM 354 CA ARG A 26 -0.211 -0.613 6.958 1.00 0.00 C ATOM 355 C ARG A 26 0.516 -1.722 6.206 1.00 0.00 C ATOM 356 O ARG A 26 1.462 -2.315 6.723 1.00 0.00 O ATOM 357 CB ARG A 26 -1.447 -1.175 7.672 1.00 0.00 C ATOM 358 CG ARG A 26 -2.195 -2.234 6.882 1.00 0.00 C ATOM 359 CD ARG A 26 -3.449 -2.673 7.610 1.00 0.00 C ATOM 360 NE ARG A 26 -4.192 -3.684 6.865 1.00 0.00 N ATOM 361 CZ ARG A 26 -5.193 -4.393 7.381 1.00 0.00 C ATOM 362 NH1 ARG A 26 -5.564 -4.201 8.640 1.00 0.00 N ATOM 363 NH2 ARG A 26 -5.823 -5.292 6.637 1.00 0.00 N ATOM 0 H ARG A 26 -1.569 0.544 5.846 1.00 0.00 H new ATOM 0 HA ARG A 26 0.458 -0.204 7.715 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -1.139 -1.600 8.627 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -2.129 -0.354 7.894 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -2.459 -1.841 5.900 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -1.547 -3.094 6.717 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -3.179 -3.070 8.589 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -4.089 -1.808 7.783 1.00 0.00 H new ATOM 0 HE ARG A 26 -3.930 -3.857 5.895 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -5.082 -3.509 9.214 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -6.331 -4.745 9.034 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -5.540 -5.441 5.668 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -6.590 -5.835 7.034 1.00 0.00 H new ATOM 377 N ALA A 27 0.072 -1.998 4.982 1.00 0.00 N ATOM 378 CA ALA A 27 0.695 -3.032 4.166 1.00 0.00 C ATOM 379 C ALA A 27 2.076 -2.587 3.703 1.00 0.00 C ATOM 380 O ALA A 27 2.935 -3.411 3.389 1.00 0.00 O ATOM 381 CB ALA A 27 -0.185 -3.371 2.973 1.00 0.00 C ATOM 0 H ALA A 27 -0.713 -1.522 4.537 1.00 0.00 H new ATOM 0 HA ALA A 27 0.810 -3.929 4.775 1.00 0.00 H new ATOM 0 HB1 ALA A 27 0.296 -4.145 2.375 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -1.151 -3.732 3.325 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -0.331 -2.479 2.363 1.00 0.00 H new ATOM 387 N LEU A 28 2.280 -1.274 3.668 1.00 0.00 N ATOM 388 CA LEU A 28 3.554 -0.703 3.251 1.00 0.00 C ATOM 389 C LEU A 28 4.529 -0.631 4.421 1.00 0.00 C ATOM 390 O LEU A 28 5.729 -0.851 4.259 1.00 0.00 O ATOM 391 CB LEU A 28 3.344 0.700 2.678 1.00 0.00 C ATOM 392 CG LEU A 28 2.734 0.753 1.279 1.00 0.00 C ATOM 393 CD1 LEU A 28 2.298 2.173 0.957 1.00 0.00 C ATOM 394 CD2 LEU A 28 3.732 0.258 0.243 1.00 0.00 C ATOM 0 H LEU A 28 1.575 -0.583 3.925 1.00 0.00 H new ATOM 0 HA LEU A 28 3.975 -1.351 2.482 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.701 1.259 3.358 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.306 1.212 2.656 1.00 0.00 H new ATOM 0 HG LEU A 28 1.861 0.101 1.253 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.864 2.203 -0.042 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.555 2.499 1.685 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.162 2.837 0.997 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.280 0.303 -0.748 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.622 0.887 0.265 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.010 -0.771 0.469 1.00 0.00 H new ATOM 406 N GLU A 29 4.001 -0.321 5.600 1.00 0.00 N ATOM 407 CA GLU A 29 4.821 -0.208 6.799 1.00 0.00 C ATOM 408 C GLU A 29 5.334 -1.575 7.245 1.00 0.00 C ATOM 409 O GLU A 29 6.532 -1.757 7.463 1.00 0.00 O ATOM 410 CB GLU A 29 4.021 0.445 7.928 1.00 0.00 C ATOM 411 CG GLU A 29 4.834 0.699 9.186 1.00 0.00 C ATOM 412 CD GLU A 29 6.004 1.633 8.946 1.00 0.00 C ATOM 413 OE1 GLU A 29 5.803 2.865 9.014 1.00 0.00 O ATOM 414 OE2 GLU A 29 7.119 1.135 8.689 1.00 0.00 O ATOM 0 H GLU A 29 3.008 -0.143 5.750 1.00 0.00 H new ATOM 0 HA GLU A 29 5.681 0.418 6.561 1.00 0.00 H new ATOM 0 HB2 GLU A 29 3.614 1.391 7.572 1.00 0.00 H new ATOM 0 HB3 GLU A 29 3.173 -0.193 8.177 1.00 0.00 H new ATOM 0 HG2 GLU A 29 4.186 1.124 9.953 1.00 0.00 H new ATOM 0 HG3 GLU A 29 5.205 -0.250 9.572 1.00 0.00 H new ATOM 421 N ILE A 30 4.418 -2.530 7.384 1.00 0.00 N ATOM 422 CA ILE A 30 4.774 -3.880 7.804 1.00 0.00 C ATOM 423 C ILE A 30 5.827 -4.484 6.882 1.00 0.00 C ATOM 424 O ILE A 30 6.808 -5.069 7.344 1.00 0.00 O ATOM 425 CB ILE A 30 3.541 -4.804 7.832 1.00 0.00 C ATOM 426 CG1 ILE A 30 2.492 -4.248 8.795 1.00 0.00 C ATOM 427 CG2 ILE A 30 3.951 -6.211 8.240 1.00 0.00 C ATOM 428 CD1 ILE A 30 1.187 -5.015 8.787 1.00 0.00 C ATOM 0 H ILE A 30 3.422 -2.392 7.211 1.00 0.00 H new ATOM 0 HA ILE A 30 5.181 -3.800 8.812 1.00 0.00 H new ATOM 0 HB ILE A 30 3.106 -4.848 6.834 1.00 0.00 H new ATOM 0 HG12 ILE A 30 2.900 -4.255 9.806 1.00 0.00 H new ATOM 0 HG13 ILE A 30 2.293 -3.207 8.539 1.00 0.00 H new ATOM 0 HG21 ILE A 30 3.072 -6.856 8.257 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.674 -6.601 7.524 1.00 0.00 H new ATOM 0 HG23 ILE A 30 4.401 -6.185 9.232 1.00 0.00 H new ATOM 0 HD11 ILE A 30 0.494 -4.561 9.495 1.00 0.00 H new ATOM 0 HD12 ILE A 30 0.755 -4.987 7.787 1.00 0.00 H new ATOM 0 HD13 ILE A 30 1.372 -6.050 9.073 1.00 0.00 H new ATOM 440 N ALA A 31 5.622 -4.335 5.578 1.00 0.00 N ATOM 441 CA ALA A 31 6.553 -4.868 4.594 1.00 0.00 C ATOM 442 C ALA A 31 7.726 -3.919 4.367 1.00 0.00 C ATOM 443 O ALA A 31 8.288 -3.868 3.273 1.00 0.00 O ATOM 444 CB ALA A 31 5.833 -5.139 3.282 1.00 0.00 C ATOM 0 H ALA A 31 4.819 -3.849 5.179 1.00 0.00 H new ATOM 0 HA ALA A 31 6.951 -5.805 4.982 1.00 0.00 H new ATOM 0 HB1 ALA A 31 6.540 -5.537 2.554 1.00 0.00 H new ATOM 0 HB2 ALA A 31 5.036 -5.864 3.447 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.406 -4.211 2.903 1.00 0.00 H new ATOM 450 N GLN A 32 8.084 -3.169 5.408 1.00 0.00 N ATOM 451 CA GLN A 32 9.190 -2.217 5.338 1.00 0.00 C ATOM 452 C GLN A 32 8.885 -1.087 4.356 1.00 0.00 C ATOM 453 O GLN A 32 8.469 0.000 4.758 1.00 0.00 O ATOM 454 CB GLN A 32 10.485 -2.927 4.936 1.00 0.00 C ATOM 455 CG GLN A 32 10.788 -4.157 5.775 1.00 0.00 C ATOM 456 CD GLN A 32 12.092 -4.830 5.386 1.00 0.00 C ATOM 457 OE1 GLN A 32 12.779 -5.409 6.228 1.00 0.00 O ATOM 458 NE2 GLN A 32 12.437 -4.762 4.104 1.00 0.00 N ATOM 0 H GLN A 32 7.620 -3.203 6.316 1.00 0.00 H new ATOM 0 HA GLN A 32 9.318 -1.782 6.329 1.00 0.00 H new ATOM 0 HB2 GLN A 32 10.419 -3.219 3.888 1.00 0.00 H new ATOM 0 HB3 GLN A 32 11.315 -2.226 5.020 1.00 0.00 H new ATOM 0 HG2 GLN A 32 10.831 -3.872 6.826 1.00 0.00 H new ATOM 0 HG3 GLN A 32 9.971 -4.871 5.672 1.00 0.00 H new ATOM 0 HE21 GLN A 32 11.838 -4.272 3.440 1.00 0.00 H new ATOM 0 HE22 GLN A 32 13.301 -5.200 3.784 1.00 0.00 H new ATOM 467 N ASN A 33 9.094 -1.352 3.070 1.00 0.00 N ATOM 468 CA ASN A 33 8.841 -0.359 2.032 1.00 0.00 C ATOM 469 C ASN A 33 8.557 -1.032 0.693 1.00 0.00 C ATOM 470 O ASN A 33 8.772 -0.444 -0.368 1.00 0.00 O ATOM 471 CB ASN A 33 10.033 0.594 1.903 1.00 0.00 C ATOM 472 CG ASN A 33 11.371 -0.127 1.926 1.00 0.00 C ATOM 473 OD1 ASN A 33 12.367 0.413 2.405 1.00 0.00 O ATOM 474 ND2 ASN A 33 11.404 -1.349 1.406 1.00 0.00 N ATOM 0 H ASN A 33 9.438 -2.247 2.722 1.00 0.00 H new ATOM 0 HA ASN A 33 7.961 0.216 2.320 1.00 0.00 H new ATOM 0 HB2 ASN A 33 9.944 1.155 0.973 1.00 0.00 H new ATOM 0 HB3 ASN A 33 10.002 1.319 2.717 1.00 0.00 H new ATOM 0 HD21 ASN A 33 12.278 -1.875 1.394 1.00 0.00 H new ATOM 0 HD22 ASN A 33 10.555 -1.761 1.019 1.00 0.00 H new ATOM 481 N ASN A 34 8.072 -2.268 0.750 1.00 0.00 N ATOM 482 CA ASN A 34 7.759 -3.025 -0.456 1.00 0.00 C ATOM 483 C ASN A 34 6.280 -2.905 -0.807 1.00 0.00 C ATOM 484 O ASN A 34 5.409 -3.179 0.019 1.00 0.00 O ATOM 485 CB ASN A 34 8.132 -4.496 -0.268 1.00 0.00 C ATOM 486 CG ASN A 34 9.603 -4.688 0.047 1.00 0.00 C ATOM 487 OD1 ASN A 34 10.450 -3.905 -0.384 1.00 0.00 O ATOM 488 ND2 ASN A 34 9.913 -5.736 0.802 1.00 0.00 N ATOM 0 H ASN A 34 7.887 -2.767 1.620 1.00 0.00 H new ATOM 0 HA ASN A 34 8.343 -2.610 -1.278 1.00 0.00 H new ATOM 0 HB2 ASN A 34 7.533 -4.919 0.539 1.00 0.00 H new ATOM 0 HB3 ASN A 34 7.883 -5.049 -1.174 1.00 0.00 H new ATOM 0 HD21 ASN A 34 10.886 -5.918 1.047 1.00 0.00 H new ATOM 0 HD22 ASN A 34 9.178 -6.359 1.137 1.00 0.00 H new ATOM 495 N VAL A 35 6.005 -2.494 -2.042 1.00 0.00 N ATOM 496 CA VAL A 35 4.630 -2.338 -2.510 1.00 0.00 C ATOM 497 C VAL A 35 4.062 -3.674 -2.984 1.00 0.00 C ATOM 498 O VAL A 35 2.856 -3.902 -2.913 1.00 0.00 O ATOM 499 CB VAL A 35 4.524 -1.279 -3.639 1.00 0.00 C ATOM 500 CG1 VAL A 35 5.835 -1.161 -4.398 1.00 0.00 C ATOM 501 CG2 VAL A 35 3.383 -1.597 -4.596 1.00 0.00 C ATOM 0 H VAL A 35 6.715 -2.263 -2.737 1.00 0.00 H new ATOM 0 HA VAL A 35 4.040 -1.986 -1.664 1.00 0.00 H new ATOM 0 HB VAL A 35 4.310 -0.320 -3.167 1.00 0.00 H new ATOM 0 HG11 VAL A 35 5.734 -0.412 -5.184 1.00 0.00 H new ATOM 0 HG12 VAL A 35 6.627 -0.862 -3.712 1.00 0.00 H new ATOM 0 HG13 VAL A 35 6.085 -2.124 -4.844 1.00 0.00 H new ATOM 0 HG21 VAL A 35 3.338 -0.835 -5.374 1.00 0.00 H new ATOM 0 HG22 VAL A 35 3.552 -2.572 -5.053 1.00 0.00 H new ATOM 0 HG23 VAL A 35 2.441 -1.612 -4.047 1.00 0.00 H new ATOM 511 N GLU A 36 4.937 -4.555 -3.460 1.00 0.00 N ATOM 512 CA GLU A 36 4.510 -5.868 -3.934 1.00 0.00 C ATOM 513 C GLU A 36 3.862 -6.658 -2.805 1.00 0.00 C ATOM 514 O GLU A 36 2.700 -7.054 -2.904 1.00 0.00 O ATOM 515 CB GLU A 36 5.696 -6.641 -4.508 1.00 0.00 C ATOM 516 CG GLU A 36 6.170 -6.114 -5.851 1.00 0.00 C ATOM 517 CD GLU A 36 6.766 -4.724 -5.759 1.00 0.00 C ATOM 518 OE1 GLU A 36 7.937 -4.606 -5.341 1.00 0.00 O ATOM 519 OE2 GLU A 36 6.061 -3.754 -6.104 1.00 0.00 O ATOM 0 H GLU A 36 5.941 -4.385 -3.528 1.00 0.00 H new ATOM 0 HA GLU A 36 3.773 -5.724 -4.725 1.00 0.00 H new ATOM 0 HB2 GLU A 36 6.523 -6.601 -3.799 1.00 0.00 H new ATOM 0 HB3 GLU A 36 5.418 -7.690 -4.616 1.00 0.00 H new ATOM 0 HG2 GLU A 36 6.914 -6.797 -6.262 1.00 0.00 H new ATOM 0 HG3 GLU A 36 5.331 -6.099 -6.547 1.00 0.00 H new ATOM 526 N VAL A 37 4.617 -6.890 -1.735 1.00 0.00 N ATOM 527 CA VAL A 37 4.099 -7.618 -0.585 1.00 0.00 C ATOM 528 C VAL A 37 2.859 -6.914 -0.048 1.00 0.00 C ATOM 529 O VAL A 37 1.895 -7.555 0.379 1.00 0.00 O ATOM 530 CB VAL A 37 5.148 -7.725 0.539 1.00 0.00 C ATOM 531 CG1 VAL A 37 4.598 -8.522 1.712 1.00 0.00 C ATOM 532 CG2 VAL A 37 6.431 -8.353 0.015 1.00 0.00 C ATOM 0 H VAL A 37 5.586 -6.585 -1.642 1.00 0.00 H new ATOM 0 HA VAL A 37 3.848 -8.626 -0.915 1.00 0.00 H new ATOM 0 HB VAL A 37 5.379 -6.719 0.890 1.00 0.00 H new ATOM 0 HG11 VAL A 37 5.354 -8.586 2.495 1.00 0.00 H new ATOM 0 HG12 VAL A 37 3.710 -8.026 2.104 1.00 0.00 H new ATOM 0 HG13 VAL A 37 4.335 -9.526 1.378 1.00 0.00 H new ATOM 0 HG21 VAL A 37 7.160 -8.420 0.823 1.00 0.00 H new ATOM 0 HG22 VAL A 37 6.218 -9.352 -0.366 1.00 0.00 H new ATOM 0 HG23 VAL A 37 6.836 -7.737 -0.788 1.00 0.00 H new ATOM 542 N ALA A 38 2.896 -5.585 -0.083 1.00 0.00 N ATOM 543 CA ALA A 38 1.782 -4.779 0.378 1.00 0.00 C ATOM 544 C ALA A 38 0.556 -5.041 -0.482 1.00 0.00 C ATOM 545 O ALA A 38 -0.569 -5.055 0.010 1.00 0.00 O ATOM 546 CB ALA A 38 2.158 -3.307 0.339 1.00 0.00 C ATOM 0 H ALA A 38 3.691 -5.047 -0.428 1.00 0.00 H new ATOM 0 HA ALA A 38 1.545 -5.051 1.407 1.00 0.00 H new ATOM 0 HB1 ALA A 38 1.317 -2.707 0.686 1.00 0.00 H new ATOM 0 HB2 ALA A 38 3.018 -3.134 0.985 1.00 0.00 H new ATOM 0 HB3 ALA A 38 2.409 -3.022 -0.683 1.00 0.00 H new ATOM 552 N ARG A 39 0.791 -5.256 -1.775 1.00 0.00 N ATOM 553 CA ARG A 39 -0.284 -5.532 -2.719 1.00 0.00 C ATOM 554 C ARG A 39 -0.908 -6.891 -2.429 1.00 0.00 C ATOM 555 O ARG A 39 -2.106 -7.094 -2.630 1.00 0.00 O ATOM 556 CB ARG A 39 0.245 -5.491 -4.157 1.00 0.00 C ATOM 557 CG ARG A 39 0.391 -4.084 -4.712 1.00 0.00 C ATOM 558 CD ARG A 39 1.167 -4.082 -6.017 1.00 0.00 C ATOM 559 NE ARG A 39 0.513 -4.884 -7.049 1.00 0.00 N ATOM 560 CZ ARG A 39 0.892 -4.898 -8.324 1.00 0.00 C ATOM 561 NH1 ARG A 39 1.912 -4.150 -8.725 1.00 0.00 N ATOM 562 NH2 ARG A 39 0.250 -5.659 -9.199 1.00 0.00 N ATOM 0 H ARG A 39 1.722 -5.244 -2.192 1.00 0.00 H new ATOM 0 HA ARG A 39 -1.049 -4.764 -2.605 1.00 0.00 H new ATOM 0 HB2 ARG A 39 1.214 -5.989 -4.193 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -0.429 -6.058 -4.799 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -0.596 -3.650 -4.873 1.00 0.00 H new ATOM 0 HG3 ARG A 39 0.901 -3.454 -3.983 1.00 0.00 H new ATOM 0 HD2 ARG A 39 1.277 -3.057 -6.371 1.00 0.00 H new ATOM 0 HD3 ARG A 39 2.171 -4.468 -5.841 1.00 0.00 H new ATOM 0 HE ARG A 39 -0.279 -5.466 -6.776 1.00 0.00 H new ATOM 0 HH11 ARG A 39 2.408 -3.562 -8.055 1.00 0.00 H new ATOM 0 HH12 ARG A 39 2.200 -4.163 -9.703 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -0.535 -6.234 -8.895 1.00 0.00 H new ATOM 0 HH22 ARG A 39 0.541 -5.669 -10.176 1.00 0.00 H new ATOM 576 N SER A 40 -0.084 -7.821 -1.955 1.00 0.00 N ATOM 577 CA SER A 40 -0.550 -9.160 -1.621 1.00 0.00 C ATOM 578 C SER A 40 -1.550 -9.099 -0.472 1.00 0.00 C ATOM 579 O SER A 40 -2.602 -9.736 -0.514 1.00 0.00 O ATOM 580 CB SER A 40 0.629 -10.057 -1.243 1.00 0.00 C ATOM 581 OG SER A 40 0.189 -11.358 -0.891 1.00 0.00 O ATOM 0 H SER A 40 0.912 -7.670 -1.794 1.00 0.00 H new ATOM 0 HA SER A 40 -1.043 -9.583 -2.496 1.00 0.00 H new ATOM 0 HB2 SER A 40 1.325 -10.119 -2.079 1.00 0.00 H new ATOM 0 HB3 SER A 40 1.173 -9.615 -0.408 1.00 0.00 H new ATOM 0 HG SER A 40 0.962 -11.912 -0.655 1.00 0.00 H new ATOM 587 N ILE A 41 -1.209 -8.325 0.555 1.00 0.00 N ATOM 588 CA ILE A 41 -2.080 -8.168 1.714 1.00 0.00 C ATOM 589 C ILE A 41 -3.227 -7.210 1.400 1.00 0.00 C ATOM 590 O ILE A 41 -4.306 -7.299 1.985 1.00 0.00 O ATOM 591 CB ILE A 41 -1.301 -7.638 2.935 1.00 0.00 C ATOM 592 CG1 ILE A 41 -0.054 -8.491 3.179 1.00 0.00 C ATOM 593 CG2 ILE A 41 -2.193 -7.627 4.169 1.00 0.00 C ATOM 594 CD1 ILE A 41 0.861 -7.939 4.252 1.00 0.00 C ATOM 0 H ILE A 41 -0.337 -7.798 0.607 1.00 0.00 H new ATOM 0 HA ILE A 41 -2.481 -9.153 1.952 1.00 0.00 H new ATOM 0 HB ILE A 41 -0.985 -6.615 2.731 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -0.363 -9.498 3.460 1.00 0.00 H new ATOM 0 HG13 ILE A 41 0.504 -8.577 2.247 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -1.629 -7.250 5.022 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -3.054 -6.983 3.990 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -2.536 -8.640 4.379 1.00 0.00 H new ATOM 0 HD11 ILE A 41 1.723 -8.596 4.369 1.00 0.00 H new ATOM 0 HD12 ILE A 41 1.200 -6.944 3.964 1.00 0.00 H new ATOM 0 HD13 ILE A 41 0.320 -7.879 5.196 1.00 0.00 H new ATOM 606 N LEU A 42 -2.979 -6.296 0.466 1.00 0.00 N ATOM 607 CA LEU A 42 -3.974 -5.312 0.061 1.00 0.00 C ATOM 608 C LEU A 42 -5.174 -5.991 -0.596 1.00 0.00 C ATOM 609 O LEU A 42 -6.322 -5.643 -0.323 1.00 0.00 O ATOM 610 CB LEU A 42 -3.331 -4.308 -0.906 1.00 0.00 C ATOM 611 CG LEU A 42 -4.054 -2.966 -1.082 1.00 0.00 C ATOM 612 CD1 LEU A 42 -5.301 -3.132 -1.936 1.00 0.00 C ATOM 613 CD2 LEU A 42 -4.409 -2.355 0.268 1.00 0.00 C ATOM 0 H LEU A 42 -2.090 -6.218 -0.027 1.00 0.00 H new ATOM 0 HA LEU A 42 -4.332 -4.785 0.946 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -2.316 -4.106 -0.563 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -3.248 -4.782 -1.884 1.00 0.00 H new ATOM 0 HG LEU A 42 -3.374 -2.285 -1.595 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -5.797 -2.168 -2.047 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -5.021 -3.511 -2.919 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -5.980 -3.836 -1.455 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -4.920 -1.405 0.114 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -5.063 -3.035 0.814 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -3.498 -2.188 0.843 1.00 0.00 H new ATOM 625 N ARG A 43 -4.896 -6.965 -1.460 1.00 0.00 N ATOM 626 CA ARG A 43 -5.949 -7.691 -2.162 1.00 0.00 C ATOM 627 C ARG A 43 -6.879 -8.396 -1.179 1.00 0.00 C ATOM 628 O ARG A 43 -8.053 -8.039 -1.057 1.00 0.00 O ATOM 629 CB ARG A 43 -5.340 -8.710 -3.128 1.00 0.00 C ATOM 630 CG ARG A 43 -6.359 -9.387 -4.023 1.00 0.00 C ATOM 631 CD ARG A 43 -6.403 -8.725 -5.384 1.00 0.00 C ATOM 632 NE ARG A 43 -7.523 -9.197 -6.194 1.00 0.00 N ATOM 633 CZ ARG A 43 -7.819 -8.715 -7.398 1.00 0.00 C ATOM 634 NH1 ARG A 43 -7.079 -7.753 -7.933 1.00 0.00 N ATOM 635 NH2 ARG A 43 -8.855 -9.199 -8.070 1.00 0.00 N ATOM 0 H ARG A 43 -3.950 -7.269 -1.690 1.00 0.00 H new ATOM 0 HA ARG A 43 -6.535 -6.968 -2.729 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -4.599 -8.209 -3.751 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -4.812 -9.471 -2.554 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -6.108 -10.442 -4.135 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -7.344 -9.341 -3.559 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -6.478 -7.645 -5.258 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -5.469 -8.920 -5.911 1.00 0.00 H new ATOM 0 HE ARG A 43 -8.112 -9.939 -5.815 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -6.280 -7.380 -7.421 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -7.309 -7.386 -8.856 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -9.425 -9.941 -7.664 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -9.082 -8.829 -8.993 1.00 0.00 H new ATOM 649 N GLU A 44 -6.352 -9.396 -0.480 1.00 0.00 N ATOM 650 CA GLU A 44 -7.142 -10.148 0.491 1.00 0.00 C ATOM 651 C GLU A 44 -6.481 -10.138 1.868 1.00 0.00 C ATOM 652 O GLU A 44 -6.868 -9.360 2.741 1.00 0.00 O ATOM 653 CB GLU A 44 -7.355 -11.587 0.006 1.00 0.00 C ATOM 654 CG GLU A 44 -6.157 -12.176 -0.723 1.00 0.00 C ATOM 655 CD GLU A 44 -6.430 -13.566 -1.264 1.00 0.00 C ATOM 656 OE1 GLU A 44 -6.258 -14.543 -0.506 1.00 0.00 O ATOM 657 OE2 GLU A 44 -6.817 -13.677 -2.447 1.00 0.00 O ATOM 0 H GLU A 44 -5.384 -9.705 -0.567 1.00 0.00 H new ATOM 0 HA GLU A 44 -8.114 -9.663 0.584 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -7.592 -12.217 0.863 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -8.220 -11.612 -0.657 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -5.878 -11.518 -1.546 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -5.306 -12.215 -0.043 1.00 0.00 H new ATOM 664 N PHE A 45 -5.484 -10.998 2.058 1.00 0.00 N ATOM 665 CA PHE A 45 -4.775 -11.081 3.331 1.00 0.00 C ATOM 666 C PHE A 45 -3.558 -11.993 3.218 1.00 0.00 C ATOM 667 O PHE A 45 -3.596 -13.014 2.531 1.00 0.00 O ATOM 668 CB PHE A 45 -5.711 -11.595 4.428 1.00 0.00 C ATOM 669 CG PHE A 45 -5.104 -11.558 5.802 1.00 0.00 C ATOM 670 CD1 PHE A 45 -5.127 -10.394 6.553 1.00 0.00 C ATOM 671 CD2 PHE A 45 -4.508 -12.687 6.342 1.00 0.00 C ATOM 672 CE1 PHE A 45 -4.569 -10.356 7.816 1.00 0.00 C ATOM 673 CE2 PHE A 45 -3.949 -12.655 7.606 1.00 0.00 C ATOM 674 CZ PHE A 45 -3.979 -11.488 8.344 1.00 0.00 C ATOM 0 H PHE A 45 -5.149 -11.647 1.346 1.00 0.00 H new ATOM 0 HA PHE A 45 -4.433 -10.080 3.593 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -6.622 -10.997 4.426 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -6.002 -12.620 4.196 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -5.587 -9.506 6.146 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -4.480 -13.602 5.769 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -4.594 -9.442 8.390 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -3.489 -13.542 8.016 1.00 0.00 H new ATOM 0 HZ PHE A 45 -3.542 -11.460 9.331 1.00 0.00 H new ATOM 684 N ALA A 46 -2.478 -11.618 3.897 1.00 0.00 N ATOM 685 CA ALA A 46 -1.250 -12.403 3.875 1.00 0.00 C ATOM 686 C ALA A 46 -0.376 -12.090 5.086 1.00 0.00 C ATOM 687 O ALA A 46 -0.516 -12.791 6.111 1.00 0.00 O ATOM 688 CB ALA A 46 -0.484 -12.148 2.585 1.00 0.00 C ATOM 689 OXT ALA A 46 0.440 -11.149 4.999 1.00 0.00 O ATOM 0 H ALA A 46 -2.429 -10.775 4.469 1.00 0.00 H new ATOM 0 HA ALA A 46 -1.521 -13.458 3.920 1.00 0.00 H new ATOM 0 HB1 ALA A 46 0.431 -12.741 2.582 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -1.102 -12.430 1.733 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -0.231 -11.090 2.515 1.00 0.00 H new TER 695 ALA A 46