USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 629 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 55 THR OG1 : rot 133:sc= 0.676 USER MOD Set 1.2: A 57 SER OG : rot 180:sc= 0.617 USER MOD Set 2.1: A 22 THR OG1 : rot -178:sc= 0.532 USER MOD Set 2.2: A 25 ASN : amide:sc= 0.583 K(o=1.1,f=0.015) USER MOD Set 3.1: A 7 THR OG1 : rot 128:sc= 1.41 USER MOD Set 3.2: A 9 THR OG1 : rot -101:sc= 1.03 USER MOD Set 4.1: A 6 LYS NZ :NH3+ -169:sc= 1.17 (180deg=0) USER MOD Set 4.2: A 12 THR OG1 : rot 131:sc= 1.01 USER MOD Single : A 1 MET CE :methyl 170:sc= 0 (180deg=-0.218) USER MOD Single : A 1 MET N :NH3+ 172:sc= 0.58 (180deg=0.543) USER MOD Single : A 2 GLN : amide:sc= -0.0751 K(o=-0.075,f=-3.3!) USER MOD Single : A 11 LYS NZ :NH3+ -115:sc= 0.924 (180deg=-0.432!) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0.0275 USER MOD Single : A 27 LYS NZ :NH3+ 165:sc= 1.96 (180deg=1.68) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.858 K(o=-0.86,f=-1.4) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0 K(o=0,f=-0.56) USER MOD Single : A 41 GLN : amide:sc= 0.333 K(o=0.33,f=-3.2!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.646 K(o=-0.65,f=-2.3) USER MOD Single : A 59 TYR OH : rot 80:sc= 0.559 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=-0.0068) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=-0.2) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 103:sc= 0.244 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=-0.01) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 13.138 -4.937 -3.515 1.00 0.78 N ATOM 2 CA MET A 1 12.787 -5.441 -2.169 1.00 0.70 C ATOM 3 C MET A 1 11.333 -5.763 -2.115 1.00 0.62 C ATOM 4 O MET A 1 10.583 -5.324 -2.985 1.00 0.68 O ATOM 5 CB MET A 1 13.186 -4.395 -1.114 1.00 0.75 C ATOM 6 CG MET A 1 12.180 -3.254 -0.955 1.00 0.79 C ATOM 7 SD MET A 1 12.755 -1.882 0.088 1.00 1.10 S ATOM 8 CE MET A 1 11.266 -0.843 0.122 1.00 0.84 C ATOM 0 H1 MET A 1 14.117 -4.587 -3.510 1.00 0.78 H new ATOM 0 H2 MET A 1 13.049 -5.707 -4.208 1.00 0.78 H new ATOM 0 H3 MET A 1 12.495 -4.162 -3.774 1.00 0.78 H new ATOM 0 HA MET A 1 13.334 -6.359 -1.955 1.00 0.70 H new ATOM 0 HB2 MET A 1 13.309 -4.893 -0.152 1.00 0.75 H new ATOM 0 HB3 MET A 1 14.156 -3.976 -1.382 1.00 0.75 H new ATOM 0 HG2 MET A 1 11.933 -2.864 -1.942 1.00 0.79 H new ATOM 0 HG3 MET A 1 11.259 -3.655 -0.531 1.00 0.79 H new ATOM 0 HE1 MET A 1 11.391 -0.052 0.861 1.00 0.84 H new ATOM 0 HE2 MET A 1 11.109 -0.399 -0.861 1.00 0.84 H new ATOM 0 HE3 MET A 1 10.402 -1.453 0.386 1.00 0.84 H new ATOM 20 N GLN A 2 10.908 -6.573 -1.128 1.00 0.59 N ATOM 21 CA GLN A 2 9.589 -7.075 -0.894 1.00 0.56 C ATOM 22 C GLN A 2 8.893 -6.279 0.156 1.00 0.50 C ATOM 23 O GLN A 2 9.396 -6.156 1.271 1.00 0.60 O ATOM 24 CB GLN A 2 9.455 -8.547 -0.466 1.00 0.71 C ATOM 25 CG GLN A 2 10.380 -9.441 -1.296 1.00 1.15 C ATOM 26 CD GLN A 2 10.392 -9.195 -2.798 1.00 1.30 C ATOM 27 OE1 GLN A 2 9.332 -9.400 -3.385 1.00 1.87 O ATOM 28 NE2 GLN A 2 11.529 -8.752 -3.399 1.00 1.72 N ATOM 0 H GLN A 2 11.561 -6.910 -0.420 1.00 0.59 H new ATOM 0 HA GLN A 2 9.144 -6.988 -1.885 1.00 0.56 H new ATOM 0 HB2 GLN A 2 9.699 -8.646 0.592 1.00 0.71 H new ATOM 0 HB3 GLN A 2 8.422 -8.873 -0.587 1.00 0.71 H new ATOM 0 HG2 GLN A 2 11.397 -9.321 -0.922 1.00 1.15 H new ATOM 0 HG3 GLN A 2 10.097 -10.479 -1.122 1.00 1.15 H new ATOM 0 HE21 GLN A 2 12.374 -8.604 -2.846 1.00 1.72 H new ATOM 0 HE22 GLN A 2 11.537 -8.568 -4.402 1.00 1.72 H new ATOM 37 N ILE A 3 7.682 -5.735 -0.063 1.00 0.44 N ATOM 38 CA ILE A 3 6.836 -5.157 0.934 1.00 0.42 C ATOM 39 C ILE A 3 5.602 -5.991 0.968 1.00 0.40 C ATOM 40 O ILE A 3 5.246 -6.553 -0.066 1.00 0.50 O ATOM 41 CB ILE A 3 6.459 -3.721 0.719 1.00 0.48 C ATOM 42 CG1 ILE A 3 5.785 -3.412 -0.629 1.00 0.55 C ATOM 43 CG2 ILE A 3 7.784 -2.974 0.938 1.00 0.61 C ATOM 44 CD1 ILE A 3 5.249 -1.982 -0.657 1.00 0.72 C ATOM 0 H ILE A 3 7.269 -5.697 -0.995 1.00 0.44 H new ATOM 0 HA ILE A 3 7.394 -5.149 1.870 1.00 0.42 H new ATOM 0 HB ILE A 3 5.673 -3.407 1.406 1.00 0.48 H new ATOM 0 HG12 ILE A 3 6.501 -3.552 -1.438 1.00 0.55 H new ATOM 0 HG13 ILE A 3 4.969 -4.114 -0.801 1.00 0.55 H new ATOM 0 HG21 ILE A 3 7.625 -1.904 0.804 1.00 0.61 H new ATOM 0 HG22 ILE A 3 8.146 -3.164 1.949 1.00 0.61 H new ATOM 0 HG23 ILE A 3 8.522 -3.324 0.217 1.00 0.61 H new ATOM 0 HD11 ILE A 3 4.777 -1.789 -1.621 1.00 0.72 H new ATOM 0 HD12 ILE A 3 4.515 -1.853 0.138 1.00 0.72 H new ATOM 0 HD13 ILE A 3 6.071 -1.282 -0.509 1.00 0.72 H new ATOM 56 N PHE A 4 5.038 -6.218 2.169 1.00 0.37 N ATOM 57 CA PHE A 4 3.884 -7.006 2.475 1.00 0.38 C ATOM 58 C PHE A 4 2.711 -6.107 2.656 1.00 0.39 C ATOM 59 O PHE A 4 2.544 -5.508 3.718 1.00 0.60 O ATOM 60 CB PHE A 4 4.156 -7.933 3.672 1.00 0.45 C ATOM 61 CG PHE A 4 5.330 -8.829 3.479 1.00 0.51 C ATOM 62 CD1 PHE A 4 5.291 -9.933 2.659 1.00 1.16 C ATOM 63 CD2 PHE A 4 6.402 -8.642 4.320 1.00 1.30 C ATOM 64 CE1 PHE A 4 6.470 -10.608 2.446 1.00 1.23 C ATOM 65 CE2 PHE A 4 7.549 -9.379 4.142 1.00 1.40 C ATOM 66 CZ PHE A 4 7.585 -10.403 3.226 1.00 0.85 C ATOM 0 H PHE A 4 5.435 -5.804 3.012 1.00 0.37 H new ATOM 0 HA PHE A 4 3.647 -7.673 1.646 1.00 0.38 H new ATOM 0 HB2 PHE A 4 4.316 -7.325 4.562 1.00 0.45 H new ATOM 0 HB3 PHE A 4 3.271 -8.542 3.857 1.00 0.45 H new ATOM 0 HD1 PHE A 4 4.369 -10.257 2.200 1.00 1.16 H new ATOM 0 HD2 PHE A 4 6.343 -7.918 5.119 1.00 1.30 H new ATOM 0 HE1 PHE A 4 6.523 -11.324 1.639 1.00 1.23 H new ATOM 0 HE2 PHE A 4 8.428 -9.152 4.726 1.00 1.40 H new ATOM 0 HZ PHE A 4 8.460 -11.027 3.122 1.00 0.85 H new ATOM 76 N VAL A 5 1.737 -6.014 1.733 1.00 0.35 N ATOM 77 CA VAL A 5 0.548 -5.259 1.972 1.00 0.35 C ATOM 78 C VAL A 5 -0.525 -6.234 2.316 1.00 0.35 C ATOM 79 O VAL A 5 -0.916 -7.154 1.598 1.00 0.46 O ATOM 80 CB VAL A 5 0.027 -4.385 0.869 1.00 0.44 C ATOM 81 CG1 VAL A 5 -1.280 -3.656 1.222 1.00 0.58 C ATOM 82 CG2 VAL A 5 1.079 -3.474 0.216 1.00 0.56 C ATOM 0 H VAL A 5 1.774 -6.464 0.818 1.00 0.35 H new ATOM 0 HA VAL A 5 0.823 -4.556 2.758 1.00 0.35 H new ATOM 0 HB VAL A 5 -0.238 -5.091 0.082 1.00 0.44 H new ATOM 0 HG11 VAL A 5 -1.595 -3.044 0.377 1.00 0.58 H new ATOM 0 HG12 VAL A 5 -2.055 -4.388 1.449 1.00 0.58 H new ATOM 0 HG13 VAL A 5 -1.118 -3.018 2.091 1.00 0.58 H new ATOM 0 HG21 VAL A 5 0.610 -2.881 -0.569 1.00 0.56 H new ATOM 0 HG22 VAL A 5 1.503 -2.810 0.969 1.00 0.56 H new ATOM 0 HG23 VAL A 5 1.872 -4.085 -0.216 1.00 0.56 H new ATOM 92 N LYS A 6 -0.973 -6.191 3.583 1.00 0.36 N ATOM 93 CA LYS A 6 -2.022 -7.003 4.117 1.00 0.39 C ATOM 94 C LYS A 6 -3.372 -6.389 3.981 1.00 0.46 C ATOM 95 O LYS A 6 -3.535 -5.180 4.133 1.00 0.53 O ATOM 96 CB LYS A 6 -1.844 -7.392 5.593 1.00 0.54 C ATOM 97 CG LYS A 6 -0.640 -8.255 5.977 1.00 1.22 C ATOM 98 CD LYS A 6 -0.650 -8.828 7.396 1.00 1.37 C ATOM 99 CE LYS A 6 0.381 -9.936 7.618 1.00 1.93 C ATOM 100 NZ LYS A 6 -0.224 -11.228 7.227 1.00 2.09 N ATOM 0 H LYS A 6 -0.580 -5.552 4.274 1.00 0.36 H new ATOM 0 HA LYS A 6 -1.951 -7.902 3.504 1.00 0.39 H new ATOM 0 HB2 LYS A 6 -1.792 -6.472 6.175 1.00 0.54 H new ATOM 0 HB3 LYS A 6 -2.745 -7.919 5.909 1.00 0.54 H new ATOM 0 HG2 LYS A 6 -0.573 -9.084 5.272 1.00 1.22 H new ATOM 0 HG3 LYS A 6 0.264 -7.658 5.854 1.00 1.22 H new ATOM 0 HD2 LYS A 6 -0.463 -8.022 8.105 1.00 1.37 H new ATOM 0 HD3 LYS A 6 -1.644 -9.219 7.613 1.00 1.37 H new ATOM 0 HE2 LYS A 6 1.277 -9.743 7.027 1.00 1.93 H new ATOM 0 HE3 LYS A 6 0.688 -9.963 8.663 1.00 1.93 H new ATOM 0 HZ1 LYS A 6 0.388 -12.008 7.543 1.00 2.09 H new ATOM 0 HZ2 LYS A 6 -1.160 -11.321 7.670 1.00 2.09 H new ATOM 0 HZ3 LYS A 6 -0.326 -11.265 6.193 1.00 2.09 H new ATOM 114 N THR A 7 -4.412 -7.222 3.791 1.00 0.58 N ATOM 115 CA THR A 7 -5.790 -6.839 3.787 1.00 0.78 C ATOM 116 C THR A 7 -6.360 -7.148 5.128 1.00 0.94 C ATOM 117 O THR A 7 -5.808 -7.776 6.030 1.00 0.99 O ATOM 118 CB THR A 7 -6.530 -7.443 2.630 1.00 0.90 C ATOM 119 OG1 THR A 7 -6.508 -8.863 2.667 1.00 0.90 O ATOM 120 CG2 THR A 7 -5.833 -6.948 1.353 1.00 0.92 C ATOM 0 H THR A 7 -4.282 -8.221 3.631 1.00 0.58 H new ATOM 0 HA THR A 7 -5.897 -5.766 3.626 1.00 0.78 H new ATOM 0 HB THR A 7 -7.577 -7.144 2.667 1.00 0.90 H new ATOM 0 HG1 THR A 7 -7.423 -9.206 2.595 1.00 0.90 H new ATOM 0 HG21 THR A 7 -6.337 -7.362 0.480 1.00 0.92 H new ATOM 0 HG22 THR A 7 -5.875 -5.860 1.314 1.00 0.92 H new ATOM 0 HG23 THR A 7 -4.792 -7.271 1.358 1.00 0.92 H new ATOM 128 N LEU A 8 -7.607 -6.669 5.284 1.00 1.17 N ATOM 129 CA LEU A 8 -8.433 -7.101 6.368 1.00 1.39 C ATOM 130 C LEU A 8 -8.958 -8.486 6.205 1.00 1.44 C ATOM 131 O LEU A 8 -9.173 -9.131 7.230 1.00 1.60 O ATOM 132 CB LEU A 8 -9.661 -6.197 6.571 1.00 1.66 C ATOM 133 CG LEU A 8 -9.277 -4.732 6.836 1.00 2.11 C ATOM 134 CD1 LEU A 8 -10.512 -3.814 6.848 1.00 2.53 C ATOM 135 CD2 LEU A 8 -8.482 -4.532 8.138 1.00 2.43 C ATOM 0 H LEU A 8 -8.041 -5.986 4.663 1.00 1.17 H new ATOM 0 HA LEU A 8 -7.764 -7.055 7.227 1.00 1.39 H new ATOM 0 HB2 LEU A 8 -10.296 -6.248 5.687 1.00 1.66 H new ATOM 0 HB3 LEU A 8 -10.250 -6.572 7.408 1.00 1.66 H new ATOM 0 HG LEU A 8 -8.625 -4.457 6.007 1.00 2.11 H new ATOM 0 HD11 LEU A 8 -10.200 -2.787 7.038 1.00 2.53 H new ATOM 0 HD12 LEU A 8 -11.015 -3.868 5.882 1.00 2.53 H new ATOM 0 HD13 LEU A 8 -11.197 -4.136 7.632 1.00 2.53 H new ATOM 0 HD21 LEU A 8 -8.245 -3.475 8.261 1.00 2.43 H new ATOM 0 HD22 LEU A 8 -9.079 -4.871 8.985 1.00 2.43 H new ATOM 0 HD23 LEU A 8 -7.558 -5.108 8.092 1.00 2.43 H new ATOM 147 N THR A 9 -9.111 -8.991 4.968 1.00 1.41 N ATOM 148 CA THR A 9 -9.685 -10.267 4.674 1.00 1.51 C ATOM 149 C THR A 9 -8.873 -11.470 5.012 1.00 1.37 C ATOM 150 O THR A 9 -9.159 -12.171 5.981 1.00 1.62 O ATOM 151 CB THR A 9 -10.220 -10.322 3.274 1.00 1.65 C ATOM 152 OG1 THR A 9 -9.122 -9.859 2.503 1.00 1.89 O ATOM 153 CG2 THR A 9 -11.398 -9.379 2.979 1.00 2.08 C ATOM 0 H THR A 9 -8.820 -8.484 4.132 1.00 1.41 H new ATOM 0 HA THR A 9 -10.514 -10.335 5.378 1.00 1.51 H new ATOM 0 HB THR A 9 -10.594 -11.325 3.070 1.00 1.65 H new ATOM 0 HG1 THR A 9 -9.266 -8.921 2.259 1.00 1.89 H new ATOM 0 HG21 THR A 9 -11.708 -9.498 1.941 1.00 2.08 H new ATOM 0 HG22 THR A 9 -12.232 -9.622 3.637 1.00 2.08 H new ATOM 0 HG23 THR A 9 -11.090 -8.348 3.150 1.00 2.08 H new ATOM 161 N GLY A 10 -7.775 -11.691 4.266 1.00 1.18 N ATOM 162 CA GLY A 10 -6.873 -12.768 4.527 1.00 1.22 C ATOM 163 C GLY A 10 -5.754 -12.805 3.544 1.00 0.99 C ATOM 164 O GLY A 10 -5.047 -13.810 3.581 1.00 1.31 O ATOM 0 H GLY A 10 -7.510 -11.112 3.469 1.00 1.18 H new ATOM 0 HA2 GLY A 10 -6.469 -12.667 5.534 1.00 1.22 H new ATOM 0 HA3 GLY A 10 -7.416 -13.713 4.495 1.00 1.22 H new ATOM 168 N LYS A 11 -5.533 -11.763 2.723 1.00 0.73 N ATOM 169 CA LYS A 11 -4.503 -11.782 1.729 1.00 0.60 C ATOM 170 C LYS A 11 -3.351 -10.898 2.060 1.00 0.51 C ATOM 171 O LYS A 11 -3.485 -9.713 2.362 1.00 0.63 O ATOM 172 CB LYS A 11 -5.113 -11.482 0.349 1.00 0.75 C ATOM 173 CG LYS A 11 -4.219 -11.783 -0.856 1.00 0.87 C ATOM 174 CD LYS A 11 -5.026 -11.896 -2.151 1.00 1.04 C ATOM 175 CE LYS A 11 -4.135 -12.170 -3.364 1.00 1.30 C ATOM 176 NZ LYS A 11 -5.050 -12.324 -4.515 1.00 1.40 N ATOM 0 H LYS A 11 -6.073 -10.898 2.748 1.00 0.73 H new ATOM 0 HA LYS A 11 -4.075 -12.784 1.705 1.00 0.60 H new ATOM 0 HB2 LYS A 11 -6.033 -12.057 0.247 1.00 0.75 H new ATOM 0 HB3 LYS A 11 -5.391 -10.428 0.317 1.00 0.75 H new ATOM 0 HG2 LYS A 11 -3.473 -10.995 -0.961 1.00 0.87 H new ATOM 0 HG3 LYS A 11 -3.678 -12.713 -0.683 1.00 0.87 H new ATOM 0 HD2 LYS A 11 -5.759 -12.697 -2.052 1.00 1.04 H new ATOM 0 HD3 LYS A 11 -5.583 -10.973 -2.312 1.00 1.04 H new ATOM 0 HE2 LYS A 11 -3.436 -11.350 -3.528 1.00 1.30 H new ATOM 0 HE3 LYS A 11 -3.540 -13.071 -3.215 1.00 1.30 H new ATOM 0 HZ1 LYS A 11 -4.993 -13.298 -4.876 1.00 1.40 H new ATOM 0 HZ2 LYS A 11 -6.025 -12.123 -4.213 1.00 1.40 H new ATOM 0 HZ3 LYS A 11 -4.777 -11.659 -5.267 1.00 1.40 H new ATOM 190 N THR A 12 -2.144 -11.491 2.029 1.00 0.49 N ATOM 191 CA THR A 12 -0.935 -10.743 2.183 1.00 0.48 C ATOM 192 C THR A 12 -0.370 -10.640 0.809 1.00 0.52 C ATOM 193 O THR A 12 0.148 -11.590 0.224 1.00 0.72 O ATOM 194 CB THR A 12 0.112 -11.343 3.074 1.00 0.64 C ATOM 195 OG1 THR A 12 -0.347 -11.456 4.413 1.00 0.77 O ATOM 196 CG2 THR A 12 1.301 -10.370 3.015 1.00 0.78 C ATOM 0 H THR A 12 -2.005 -12.493 1.897 1.00 0.49 H new ATOM 0 HA THR A 12 -1.191 -9.800 2.665 1.00 0.48 H new ATOM 0 HB THR A 12 0.374 -12.349 2.746 1.00 0.64 H new ATOM 0 HG1 THR A 12 -0.170 -12.361 4.744 1.00 0.77 H new ATOM 0 HG21 THR A 12 2.109 -10.744 3.645 1.00 0.78 H new ATOM 0 HG22 THR A 12 1.652 -10.286 1.986 1.00 0.78 H new ATOM 0 HG23 THR A 12 0.987 -9.389 3.372 1.00 0.78 H new ATOM 204 N ILE A 13 -0.483 -9.487 0.126 1.00 0.48 N ATOM 205 CA ILE A 13 0.072 -9.274 -1.176 1.00 0.55 C ATOM 206 C ILE A 13 1.511 -8.902 -1.086 1.00 0.51 C ATOM 207 O ILE A 13 1.875 -7.875 -0.515 1.00 0.56 O ATOM 208 CB ILE A 13 -0.767 -8.370 -2.030 1.00 0.69 C ATOM 209 CG1 ILE A 13 -2.277 -8.628 -1.901 1.00 1.15 C ATOM 210 CG2 ILE A 13 -0.375 -8.514 -3.511 1.00 1.13 C ATOM 211 CD1 ILE A 13 -3.179 -7.908 -2.902 1.00 1.55 C ATOM 0 H ILE A 13 -0.978 -8.674 0.492 1.00 0.48 H new ATOM 0 HA ILE A 13 0.046 -10.221 -1.715 1.00 0.55 H new ATOM 0 HB ILE A 13 -0.570 -7.361 -1.669 1.00 0.69 H new ATOM 0 HG12 ILE A 13 -2.449 -9.700 -1.996 1.00 1.15 H new ATOM 0 HG13 ILE A 13 -2.587 -8.343 -0.896 1.00 1.15 H new ATOM 0 HG21 ILE A 13 -0.993 -7.852 -4.117 1.00 1.13 H new ATOM 0 HG22 ILE A 13 0.674 -8.248 -3.637 1.00 1.13 H new ATOM 0 HG23 ILE A 13 -0.528 -9.545 -3.829 1.00 1.13 H new ATOM 0 HD11 ILE A 13 -4.219 -8.170 -2.709 1.00 1.55 H new ATOM 0 HD12 ILE A 13 -3.051 -6.831 -2.798 1.00 1.55 H new ATOM 0 HD13 ILE A 13 -2.911 -8.209 -3.915 1.00 1.55 H new ATOM 223 N THR A 14 2.443 -9.740 -1.573 1.00 0.55 N ATOM 224 CA THR A 14 3.843 -9.476 -1.700 1.00 0.54 C ATOM 225 C THR A 14 3.984 -8.654 -2.935 1.00 0.55 C ATOM 226 O THR A 14 3.635 -9.090 -4.031 1.00 0.72 O ATOM 227 CB THR A 14 4.576 -10.783 -1.770 1.00 0.67 C ATOM 228 OG1 THR A 14 4.449 -11.471 -0.534 1.00 1.08 O ATOM 229 CG2 THR A 14 6.080 -10.465 -1.706 1.00 1.03 C ATOM 0 H THR A 14 2.198 -10.673 -1.903 1.00 0.55 H new ATOM 0 HA THR A 14 4.268 -8.934 -0.855 1.00 0.54 H new ATOM 0 HB THR A 14 4.212 -11.324 -2.644 1.00 0.67 H new ATOM 0 HG1 THR A 14 4.928 -12.325 -0.584 1.00 1.08 H new ATOM 0 HG21 THR A 14 6.650 -11.393 -1.754 1.00 1.03 H new ATOM 0 HG22 THR A 14 6.353 -9.827 -2.546 1.00 1.03 H new ATOM 0 HG23 THR A 14 6.304 -9.950 -0.772 1.00 1.03 H new ATOM 237 N LEU A 15 4.452 -7.405 -2.761 1.00 0.50 N ATOM 238 CA LEU A 15 4.711 -6.539 -3.869 1.00 0.55 C ATOM 239 C LEU A 15 6.182 -6.301 -3.907 1.00 0.52 C ATOM 240 O LEU A 15 6.792 -6.054 -2.868 1.00 0.58 O ATOM 241 CB LEU A 15 3.956 -5.204 -3.760 1.00 0.69 C ATOM 242 CG LEU A 15 2.434 -5.243 -3.540 1.00 0.76 C ATOM 243 CD1 LEU A 15 1.919 -3.798 -3.432 1.00 1.38 C ATOM 244 CD2 LEU A 15 1.706 -5.961 -4.689 1.00 1.55 C ATOM 0 H LEU A 15 4.652 -6.994 -1.849 1.00 0.50 H new ATOM 0 HA LEU A 15 4.359 -7.011 -4.786 1.00 0.55 H new ATOM 0 HB2 LEU A 15 4.396 -4.639 -2.938 1.00 0.69 H new ATOM 0 HB3 LEU A 15 4.146 -4.639 -4.673 1.00 0.69 H new ATOM 0 HG LEU A 15 2.232 -5.799 -2.625 1.00 0.76 H new ATOM 0 HD11 LEU A 15 0.840 -3.807 -3.276 1.00 1.38 H new ATOM 0 HD12 LEU A 15 2.403 -3.301 -2.592 1.00 1.38 H new ATOM 0 HD13 LEU A 15 2.148 -3.260 -4.352 1.00 1.38 H new ATOM 0 HD21 LEU A 15 0.634 -5.966 -4.494 1.00 1.55 H new ATOM 0 HD22 LEU A 15 1.902 -5.439 -5.626 1.00 1.55 H new ATOM 0 HD23 LEU A 15 2.066 -6.987 -4.763 1.00 1.55 H new ATOM 256 N GLU A 16 6.883 -6.369 -5.052 1.00 0.59 N ATOM 257 CA GLU A 16 8.224 -5.947 -5.317 1.00 0.63 C ATOM 258 C GLU A 16 8.344 -4.515 -5.709 1.00 0.65 C ATOM 259 O GLU A 16 8.014 -4.098 -6.818 1.00 0.81 O ATOM 260 CB GLU A 16 8.728 -6.733 -6.539 1.00 0.76 C ATOM 261 CG GLU A 16 8.957 -8.228 -6.303 1.00 1.41 C ATOM 262 CD GLU A 16 9.037 -9.033 -7.593 1.00 1.52 C ATOM 263 OE1 GLU A 16 8.925 -8.399 -8.676 1.00 1.95 O ATOM 264 OE2 GLU A 16 9.288 -10.266 -7.528 1.00 1.92 O ATOM 0 H GLU A 16 6.457 -6.767 -5.889 1.00 0.59 H new ATOM 0 HA GLU A 16 8.783 -6.111 -4.396 1.00 0.63 H new ATOM 0 HB2 GLU A 16 8.008 -6.615 -7.349 1.00 0.76 H new ATOM 0 HB3 GLU A 16 9.664 -6.287 -6.877 1.00 0.76 H new ATOM 0 HG2 GLU A 16 9.881 -8.363 -5.740 1.00 1.41 H new ATOM 0 HG3 GLU A 16 8.148 -8.620 -5.687 1.00 1.41 H new ATOM 271 N VAL A 17 8.875 -3.748 -4.740 1.00 0.61 N ATOM 272 CA VAL A 17 9.019 -2.336 -4.917 1.00 0.63 C ATOM 273 C VAL A 17 10.462 -1.971 -4.863 1.00 0.65 C ATOM 274 O VAL A 17 11.268 -2.683 -4.267 1.00 0.76 O ATOM 275 CB VAL A 17 8.217 -1.609 -3.878 1.00 0.70 C ATOM 276 CG1 VAL A 17 6.715 -1.891 -4.044 1.00 0.96 C ATOM 277 CG2 VAL A 17 8.737 -1.883 -2.457 1.00 0.92 C ATOM 0 H VAL A 17 9.202 -4.102 -3.841 1.00 0.61 H new ATOM 0 HA VAL A 17 8.637 -2.041 -5.894 1.00 0.63 H new ATOM 0 HB VAL A 17 8.349 -0.538 -4.034 1.00 0.70 H new ATOM 0 HG11 VAL A 17 6.157 -1.352 -3.278 1.00 0.96 H new ATOM 0 HG12 VAL A 17 6.390 -1.561 -5.030 1.00 0.96 H new ATOM 0 HG13 VAL A 17 6.532 -2.961 -3.941 1.00 0.96 H new ATOM 0 HG21 VAL A 17 8.129 -1.338 -1.735 1.00 0.92 H new ATOM 0 HG22 VAL A 17 8.678 -2.951 -2.248 1.00 0.92 H new ATOM 0 HG23 VAL A 17 9.773 -1.555 -2.379 1.00 0.92 H new ATOM 287 N GLU A 18 10.777 -0.743 -5.311 1.00 0.68 N ATOM 288 CA GLU A 18 12.015 -0.098 -5.004 1.00 0.74 C ATOM 289 C GLU A 18 11.764 1.034 -4.068 1.00 0.71 C ATOM 290 O GLU A 18 10.706 1.659 -4.129 1.00 0.74 O ATOM 291 CB GLU A 18 12.791 0.566 -6.154 1.00 0.88 C ATOM 292 CG GLU A 18 13.238 -0.450 -7.207 1.00 1.16 C ATOM 293 CD GLU A 18 14.191 -1.548 -6.754 1.00 1.71 C ATOM 294 OE1 GLU A 18 15.185 -1.266 -6.033 1.00 2.35 O ATOM 295 OE2 GLU A 18 13.952 -2.731 -7.115 1.00 2.33 O ATOM 0 H GLU A 18 10.158 -0.186 -5.900 1.00 0.68 H new ATOM 0 HA GLU A 18 12.611 -0.930 -4.628 1.00 0.74 H new ATOM 0 HB2 GLU A 18 12.164 1.323 -6.624 1.00 0.88 H new ATOM 0 HB3 GLU A 18 13.664 1.080 -5.753 1.00 0.88 H new ATOM 0 HG2 GLU A 18 12.347 -0.924 -7.618 1.00 1.16 H new ATOM 0 HG3 GLU A 18 13.714 0.095 -8.022 1.00 1.16 H new ATOM 302 N PRO A 19 12.678 1.492 -3.264 1.00 0.74 N ATOM 303 CA PRO A 19 12.359 2.480 -2.276 1.00 0.74 C ATOM 304 C PRO A 19 12.149 3.818 -2.896 1.00 0.70 C ATOM 305 O PRO A 19 11.617 4.741 -2.281 1.00 0.74 O ATOM 306 CB PRO A 19 13.541 2.588 -1.316 1.00 0.86 C ATOM 307 CG PRO A 19 14.235 1.234 -1.534 1.00 0.95 C ATOM 308 CD PRO A 19 13.969 0.873 -3.004 1.00 0.82 C ATOM 0 HA PRO A 19 11.443 2.181 -1.766 1.00 0.74 H new ATOM 0 HB2 PRO A 19 14.192 3.427 -1.560 1.00 0.86 H new ATOM 0 HB3 PRO A 19 13.220 2.723 -0.283 1.00 0.86 H new ATOM 0 HG2 PRO A 19 15.304 1.303 -1.333 1.00 0.95 H new ATOM 0 HG3 PRO A 19 13.834 0.474 -0.864 1.00 0.95 H new ATOM 0 HD2 PRO A 19 14.744 1.265 -3.663 1.00 0.82 H new ATOM 0 HD3 PRO A 19 13.937 -0.206 -3.155 1.00 0.82 H new ATOM 316 N SER A 20 12.502 4.012 -4.180 1.00 0.70 N ATOM 317 CA SER A 20 12.365 5.188 -4.982 1.00 0.74 C ATOM 318 C SER A 20 11.063 5.267 -5.702 1.00 0.71 C ATOM 319 O SER A 20 10.831 6.175 -6.498 1.00 0.80 O ATOM 320 CB SER A 20 13.486 5.165 -6.035 1.00 0.89 C ATOM 321 OG SER A 20 13.305 4.005 -6.835 1.00 1.45 O ATOM 0 H SER A 20 12.932 3.256 -4.713 1.00 0.70 H new ATOM 0 HA SER A 20 12.419 6.049 -4.316 1.00 0.74 H new ATOM 0 HB2 SER A 20 13.450 6.064 -6.651 1.00 0.89 H new ATOM 0 HB3 SER A 20 14.463 5.148 -5.553 1.00 0.89 H new ATOM 0 HG SER A 20 14.007 3.966 -7.518 1.00 1.45 H new ATOM 327 N ASP A 21 10.170 4.274 -5.539 1.00 0.70 N ATOM 328 CA ASP A 21 8.814 4.285 -5.994 1.00 0.73 C ATOM 329 C ASP A 21 7.893 5.115 -5.168 1.00 0.64 C ATOM 330 O ASP A 21 8.011 5.352 -3.967 1.00 0.66 O ATOM 331 CB ASP A 21 8.259 2.852 -6.021 1.00 0.87 C ATOM 332 CG ASP A 21 8.801 2.015 -7.171 1.00 1.05 C ATOM 333 OD1 ASP A 21 9.181 2.574 -8.235 1.00 1.50 O ATOM 334 OD2 ASP A 21 8.893 0.768 -7.012 1.00 1.69 O ATOM 0 H ASP A 21 10.412 3.408 -5.058 1.00 0.70 H new ATOM 0 HA ASP A 21 8.850 4.730 -6.988 1.00 0.73 H new ATOM 0 HB2 ASP A 21 8.499 2.360 -5.079 1.00 0.87 H new ATOM 0 HB3 ASP A 21 7.172 2.893 -6.092 1.00 0.87 H new ATOM 339 N THR A 22 6.862 5.651 -5.845 1.00 0.63 N ATOM 340 CA THR A 22 5.788 6.420 -5.298 1.00 0.58 C ATOM 341 C THR A 22 4.681 5.568 -4.779 1.00 0.53 C ATOM 342 O THR A 22 4.529 4.462 -5.294 1.00 0.58 O ATOM 343 CB THR A 22 5.149 7.412 -6.225 1.00 0.63 C ATOM 344 OG1 THR A 22 4.373 6.873 -7.285 1.00 0.70 O ATOM 345 CG2 THR A 22 6.282 8.227 -6.872 1.00 0.75 C ATOM 0 H THR A 22 6.774 5.537 -6.855 1.00 0.63 H new ATOM 0 HA THR A 22 6.297 6.966 -4.504 1.00 0.58 H new ATOM 0 HB THR A 22 4.457 7.986 -5.608 1.00 0.63 H new ATOM 0 HG1 THR A 22 4.030 7.602 -7.843 1.00 0.70 H new ATOM 0 HG21 THR A 22 5.857 8.962 -7.556 1.00 0.75 H new ATOM 0 HG22 THR A 22 6.851 8.739 -6.096 1.00 0.75 H new ATOM 0 HG23 THR A 22 6.942 7.558 -7.424 1.00 0.75 H new ATOM 353 N ILE A 23 3.883 6.012 -3.793 1.00 0.51 N ATOM 354 CA ILE A 23 2.832 5.195 -3.272 1.00 0.48 C ATOM 355 C ILE A 23 1.748 4.902 -4.251 1.00 0.48 C ATOM 356 O ILE A 23 1.165 3.819 -4.242 1.00 0.51 O ATOM 357 CB ILE A 23 2.254 5.902 -2.081 1.00 0.52 C ATOM 358 CG1 ILE A 23 3.299 6.369 -1.053 1.00 0.60 C ATOM 359 CG2 ILE A 23 1.098 5.147 -1.403 1.00 0.61 C ATOM 360 CD1 ILE A 23 3.883 5.211 -0.245 1.00 0.73 C ATOM 0 H ILE A 23 3.964 6.931 -3.358 1.00 0.51 H new ATOM 0 HA ILE A 23 3.263 4.228 -3.011 1.00 0.48 H new ATOM 0 HB ILE A 23 1.825 6.806 -2.514 1.00 0.52 H new ATOM 0 HG12 ILE A 23 4.105 6.890 -1.570 1.00 0.60 H new ATOM 0 HG13 ILE A 23 2.840 7.087 -0.373 1.00 0.60 H new ATOM 0 HG21 ILE A 23 0.736 5.724 -0.552 1.00 0.61 H new ATOM 0 HG22 ILE A 23 0.287 5.006 -2.117 1.00 0.61 H new ATOM 0 HG23 ILE A 23 1.451 4.175 -1.059 1.00 0.61 H new ATOM 0 HD11 ILE A 23 4.615 5.596 0.465 1.00 0.73 H new ATOM 0 HD12 ILE A 23 3.083 4.705 0.296 1.00 0.73 H new ATOM 0 HD13 ILE A 23 4.368 4.505 -0.919 1.00 0.73 H new ATOM 372 N GLU A 24 1.373 5.839 -5.141 1.00 0.50 N ATOM 373 CA GLU A 24 0.431 5.532 -6.173 1.00 0.53 C ATOM 374 C GLU A 24 0.787 4.423 -7.104 1.00 0.50 C ATOM 375 O GLU A 24 -0.062 3.604 -7.451 1.00 0.55 O ATOM 376 CB GLU A 24 0.028 6.835 -6.882 1.00 0.64 C ATOM 377 CG GLU A 24 -1.225 6.630 -7.736 1.00 0.95 C ATOM 378 CD GLU A 24 -1.526 7.907 -8.508 1.00 1.05 C ATOM 379 OE1 GLU A 24 -1.714 8.952 -7.828 1.00 1.56 O ATOM 380 OE2 GLU A 24 -1.607 7.928 -9.765 1.00 1.62 O ATOM 0 H GLU A 24 1.718 6.799 -5.147 1.00 0.50 H new ATOM 0 HA GLU A 24 -0.436 5.097 -5.676 1.00 0.53 H new ATOM 0 HB2 GLU A 24 -0.155 7.614 -6.142 1.00 0.64 H new ATOM 0 HB3 GLU A 24 0.849 7.180 -7.511 1.00 0.64 H new ATOM 0 HG2 GLU A 24 -1.075 5.801 -8.427 1.00 0.95 H new ATOM 0 HG3 GLU A 24 -2.072 6.367 -7.102 1.00 0.95 H new ATOM 387 N ASN A 25 2.078 4.381 -7.477 1.00 0.51 N ATOM 388 CA ASN A 25 2.620 3.274 -8.200 1.00 0.52 C ATOM 389 C ASN A 25 2.669 1.976 -7.471 1.00 0.47 C ATOM 390 O ASN A 25 2.622 0.948 -8.145 1.00 0.53 O ATOM 391 CB ASN A 25 3.895 3.678 -8.961 1.00 0.64 C ATOM 392 CG ASN A 25 3.550 4.627 -10.099 1.00 1.23 C ATOM 393 OD1 ASN A 25 2.972 4.145 -11.071 1.00 2.13 O ATOM 394 ND2 ASN A 25 3.956 5.922 -10.004 1.00 1.57 N ATOM 0 H ASN A 25 2.751 5.120 -7.276 1.00 0.51 H new ATOM 0 HA ASN A 25 1.885 3.021 -8.964 1.00 0.52 H new ATOM 0 HB2 ASN A 25 4.598 4.157 -8.279 1.00 0.64 H new ATOM 0 HB3 ASN A 25 4.388 2.790 -9.356 1.00 0.64 H new ATOM 0 HD21 ASN A 25 3.785 6.568 -10.775 1.00 1.57 H new ATOM 0 HD22 ASN A 25 4.431 6.247 -9.162 1.00 1.57 H new ATOM 401 N VAL A 26 2.733 1.958 -6.127 1.00 0.45 N ATOM 402 CA VAL A 26 2.586 0.738 -5.399 1.00 0.44 C ATOM 403 C VAL A 26 1.180 0.247 -5.418 1.00 0.40 C ATOM 404 O VAL A 26 0.932 -0.949 -5.574 1.00 0.44 O ATOM 405 CB VAL A 26 3.026 0.877 -3.971 1.00 0.50 C ATOM 406 CG1 VAL A 26 2.632 -0.238 -2.986 1.00 0.60 C ATOM 407 CG2 VAL A 26 4.538 1.157 -3.984 1.00 0.62 C ATOM 0 H VAL A 26 2.886 2.784 -5.548 1.00 0.45 H new ATOM 0 HA VAL A 26 3.228 0.015 -5.902 1.00 0.44 H new ATOM 0 HB VAL A 26 2.458 1.708 -3.552 1.00 0.50 H new ATOM 0 HG11 VAL A 26 3.018 -0.001 -1.995 1.00 0.60 H new ATOM 0 HG12 VAL A 26 1.546 -0.318 -2.943 1.00 0.60 H new ATOM 0 HG13 VAL A 26 3.052 -1.186 -3.322 1.00 0.60 H new ATOM 0 HG21 VAL A 26 4.897 1.265 -2.960 1.00 0.62 H new ATOM 0 HG22 VAL A 26 5.057 0.328 -4.465 1.00 0.62 H new ATOM 0 HG23 VAL A 26 4.733 2.077 -4.536 1.00 0.62 H new ATOM 417 N LYS A 27 0.156 1.120 -5.434 1.00 0.40 N ATOM 418 CA LYS A 27 -1.210 0.701 -5.498 1.00 0.41 C ATOM 419 C LYS A 27 -1.622 0.422 -6.902 1.00 0.38 C ATOM 420 O LYS A 27 -2.544 -0.375 -7.063 1.00 0.42 O ATOM 421 CB LYS A 27 -2.184 1.766 -4.966 1.00 0.51 C ATOM 422 CG LYS A 27 -1.874 2.310 -3.571 1.00 0.76 C ATOM 423 CD LYS A 27 -2.787 3.418 -3.042 1.00 0.82 C ATOM 424 CE LYS A 27 -2.564 4.768 -3.725 1.00 1.22 C ATOM 425 NZ LYS A 27 -3.462 5.773 -3.114 1.00 1.11 N ATOM 0 H LYS A 27 0.278 2.132 -5.402 1.00 0.40 H new ATOM 0 HA LYS A 27 -1.261 -0.195 -4.879 1.00 0.41 H new ATOM 0 HB2 LYS A 27 -2.199 2.601 -5.667 1.00 0.51 H new ATOM 0 HB3 LYS A 27 -3.188 1.341 -4.955 1.00 0.51 H new ATOM 0 HG2 LYS A 27 -1.907 1.478 -2.867 1.00 0.76 H new ATOM 0 HG3 LYS A 27 -0.851 2.685 -3.573 1.00 0.76 H new ATOM 0 HD2 LYS A 27 -3.826 3.118 -3.178 1.00 0.82 H new ATOM 0 HD3 LYS A 27 -2.625 3.531 -1.970 1.00 0.82 H new ATOM 0 HE2 LYS A 27 -1.524 5.077 -3.617 1.00 1.22 H new ATOM 0 HE3 LYS A 27 -2.763 4.686 -4.794 1.00 1.22 H new ATOM 0 HZ1 LYS A 27 -3.149 6.728 -3.383 1.00 1.11 H new ATOM 0 HZ2 LYS A 27 -4.434 5.620 -3.450 1.00 1.11 H new ATOM 0 HZ3 LYS A 27 -3.435 5.679 -2.079 1.00 1.11 H new ATOM 439 N ALA A 28 -0.940 0.933 -7.943 1.00 0.39 N ATOM 440 CA ALA A 28 -1.166 0.572 -9.308 1.00 0.39 C ATOM 441 C ALA A 28 -0.903 -0.864 -9.607 1.00 0.36 C ATOM 442 O ALA A 28 -1.400 -1.351 -10.621 1.00 0.42 O ATOM 443 CB ALA A 28 -0.383 1.531 -10.222 1.00 0.51 C ATOM 0 H ALA A 28 -0.201 1.626 -7.828 1.00 0.39 H new ATOM 0 HA ALA A 28 -2.231 0.683 -9.510 1.00 0.39 H new ATOM 0 HB1 ALA A 28 -0.552 1.260 -11.264 1.00 0.51 H new ATOM 0 HB2 ALA A 28 -0.723 2.553 -10.053 1.00 0.51 H new ATOM 0 HB3 ALA A 28 0.681 1.461 -9.997 1.00 0.51 H new ATOM 449 N LYS A 29 -0.042 -1.488 -8.783 1.00 0.39 N ATOM 450 CA LYS A 29 0.270 -2.882 -8.838 1.00 0.43 C ATOM 451 C LYS A 29 -0.866 -3.710 -8.343 1.00 0.44 C ATOM 452 O LYS A 29 -1.289 -4.685 -8.961 1.00 0.54 O ATOM 453 CB LYS A 29 1.597 -3.174 -8.118 1.00 0.54 C ATOM 454 CG LYS A 29 2.836 -2.666 -8.858 1.00 0.65 C ATOM 455 CD LYS A 29 4.098 -3.052 -8.084 1.00 1.08 C ATOM 456 CE LYS A 29 5.221 -2.033 -8.288 1.00 1.24 C ATOM 457 NZ LYS A 29 5.811 -1.953 -9.644 1.00 1.44 N ATOM 0 H LYS A 29 0.460 -0.997 -8.044 1.00 0.39 H new ATOM 0 HA LYS A 29 0.416 -3.167 -9.880 1.00 0.43 H new ATOM 0 HB2 LYS A 29 1.568 -2.720 -7.127 1.00 0.54 H new ATOM 0 HB3 LYS A 29 1.690 -4.250 -7.973 1.00 0.54 H new ATOM 0 HG2 LYS A 29 2.870 -3.090 -9.862 1.00 0.65 H new ATOM 0 HG3 LYS A 29 2.785 -1.583 -8.971 1.00 0.65 H new ATOM 0 HD2 LYS A 29 3.864 -3.128 -7.022 1.00 1.08 H new ATOM 0 HD3 LYS A 29 4.437 -4.036 -8.408 1.00 1.08 H new ATOM 0 HE2 LYS A 29 4.837 -1.047 -8.026 1.00 1.24 H new ATOM 0 HE3 LYS A 29 6.020 -2.262 -7.583 1.00 1.24 H new ATOM 0 HZ1 LYS A 29 6.558 -1.230 -9.655 1.00 1.44 H new ATOM 0 HZ2 LYS A 29 6.218 -2.875 -9.901 1.00 1.44 H new ATOM 0 HZ3 LYS A 29 5.072 -1.698 -10.330 1.00 1.44 H new ATOM 471 N ILE A 30 -1.417 -3.354 -7.168 1.00 0.41 N ATOM 472 CA ILE A 30 -2.556 -3.968 -6.561 1.00 0.44 C ATOM 473 C ILE A 30 -3.761 -3.851 -7.431 1.00 0.45 C ATOM 474 O ILE A 30 -4.562 -4.779 -7.523 1.00 0.56 O ATOM 475 CB ILE A 30 -2.825 -3.420 -5.191 1.00 0.45 C ATOM 476 CG1 ILE A 30 -1.553 -3.439 -4.327 1.00 0.52 C ATOM 477 CG2 ILE A 30 -4.016 -4.198 -4.607 1.00 0.56 C ATOM 478 CD1 ILE A 30 -1.742 -2.867 -2.922 1.00 1.32 C ATOM 0 H ILE A 30 -1.042 -2.589 -6.608 1.00 0.41 H new ATOM 0 HA ILE A 30 -2.325 -5.027 -6.446 1.00 0.44 H new ATOM 0 HB ILE A 30 -3.102 -2.366 -5.225 1.00 0.45 H new ATOM 0 HG12 ILE A 30 -1.199 -4.466 -4.244 1.00 0.52 H new ATOM 0 HG13 ILE A 30 -0.773 -2.873 -4.836 1.00 0.52 H new ATOM 0 HG21 ILE A 30 -4.240 -3.824 -3.608 1.00 0.56 H new ATOM 0 HG22 ILE A 30 -4.887 -4.064 -5.248 1.00 0.56 H new ATOM 0 HG23 ILE A 30 -3.766 -5.257 -4.551 1.00 0.56 H new ATOM 0 HD11 ILE A 30 -0.798 -2.917 -2.379 1.00 1.32 H new ATOM 0 HD12 ILE A 30 -2.065 -1.828 -2.992 1.00 1.32 H new ATOM 0 HD13 ILE A 30 -2.497 -3.447 -2.392 1.00 1.32 H new ATOM 490 N GLN A 31 -3.873 -2.743 -8.186 1.00 0.41 N ATOM 491 CA GLN A 31 -4.943 -2.507 -9.106 1.00 0.48 C ATOM 492 C GLN A 31 -4.913 -3.503 -10.214 1.00 0.52 C ATOM 493 O GLN A 31 -5.838 -4.284 -10.429 1.00 0.66 O ATOM 494 CB GLN A 31 -4.792 -1.147 -9.807 1.00 0.52 C ATOM 495 CG GLN A 31 -5.819 -0.968 -10.927 1.00 0.70 C ATOM 496 CD GLN A 31 -5.810 0.527 -11.210 1.00 0.97 C ATOM 497 OE1 GLN A 31 -4.720 1.079 -11.349 1.00 1.70 O ATOM 498 NE2 GLN A 31 -6.974 1.130 -11.573 1.00 1.43 N ATOM 0 H GLN A 31 -3.193 -1.983 -8.155 1.00 0.41 H new ATOM 0 HA GLN A 31 -5.859 -2.561 -8.518 1.00 0.48 H new ATOM 0 HB2 GLN A 31 -4.908 -0.347 -9.076 1.00 0.52 H new ATOM 0 HB3 GLN A 31 -3.786 -1.060 -10.219 1.00 0.52 H new ATOM 0 HG2 GLN A 31 -5.546 -1.542 -11.812 1.00 0.70 H new ATOM 0 HG3 GLN A 31 -6.807 -1.309 -10.619 1.00 0.70 H new ATOM 0 HE21 GLN A 31 -7.862 0.644 -11.444 1.00 1.43 H new ATOM 0 HE22 GLN A 31 -6.959 2.068 -11.974 1.00 1.43 H new ATOM 507 N ASP A 32 -3.791 -3.511 -10.957 1.00 0.50 N ATOM 508 CA ASP A 32 -3.509 -4.453 -11.995 1.00 0.60 C ATOM 509 C ASP A 32 -3.858 -5.868 -11.685 1.00 0.65 C ATOM 510 O ASP A 32 -4.540 -6.566 -12.434 1.00 0.81 O ATOM 511 CB ASP A 32 -1.999 -4.318 -12.252 1.00 0.67 C ATOM 512 CG ASP A 32 -1.437 -5.174 -13.378 1.00 0.91 C ATOM 513 OD1 ASP A 32 -2.133 -5.283 -14.424 1.00 1.51 O ATOM 514 OD2 ASP A 32 -0.361 -5.811 -13.231 1.00 1.55 O ATOM 0 H ASP A 32 -3.045 -2.827 -10.827 1.00 0.50 H new ATOM 0 HA ASP A 32 -4.130 -4.224 -12.861 1.00 0.60 H new ATOM 0 HB2 ASP A 32 -1.780 -3.273 -12.472 1.00 0.67 H new ATOM 0 HB3 ASP A 32 -1.470 -4.568 -11.333 1.00 0.67 H new ATOM 519 N LYS A 33 -3.285 -6.376 -10.579 1.00 0.62 N ATOM 520 CA LYS A 33 -3.563 -7.701 -10.117 1.00 0.73 C ATOM 521 C LYS A 33 -4.956 -7.890 -9.622 1.00 0.69 C ATOM 522 O LYS A 33 -5.688 -8.729 -10.144 1.00 0.83 O ATOM 523 CB LYS A 33 -2.613 -8.066 -8.964 1.00 0.85 C ATOM 524 CG LYS A 33 -1.129 -8.088 -9.335 1.00 1.31 C ATOM 525 CD LYS A 33 -0.206 -8.230 -8.123 1.00 1.71 C ATOM 526 CE LYS A 33 1.316 -8.265 -8.288 1.00 2.26 C ATOM 527 NZ LYS A 33 1.794 -9.650 -8.502 1.00 2.62 N ATOM 0 H LYS A 33 -2.622 -5.862 -9.999 1.00 0.62 H new ATOM 0 HA LYS A 33 -3.423 -8.344 -10.986 1.00 0.73 H new ATOM 0 HB2 LYS A 33 -2.759 -7.353 -8.153 1.00 0.85 H new ATOM 0 HB3 LYS A 33 -2.891 -9.047 -8.580 1.00 0.85 H new ATOM 0 HG2 LYS A 33 -0.945 -8.914 -10.022 1.00 1.31 H new ATOM 0 HG3 LYS A 33 -0.881 -7.170 -9.867 1.00 1.31 H new ATOM 0 HD2 LYS A 33 -0.435 -7.404 -7.450 1.00 1.71 H new ATOM 0 HD3 LYS A 33 -0.492 -9.148 -7.610 1.00 1.71 H new ATOM 0 HE2 LYS A 33 1.608 -7.641 -9.132 1.00 2.26 H new ATOM 0 HE3 LYS A 33 1.791 -7.845 -7.402 1.00 2.26 H new ATOM 0 HZ1 LYS A 33 2.828 -9.647 -8.611 1.00 2.62 H new ATOM 0 HZ2 LYS A 33 1.534 -10.237 -7.684 1.00 2.62 H new ATOM 0 HZ3 LYS A 33 1.356 -10.039 -9.361 1.00 2.62 H new ATOM 541 N GLU A 34 -5.399 -7.149 -8.590 1.00 0.63 N ATOM 542 CA GLU A 34 -6.604 -7.480 -7.897 1.00 0.67 C ATOM 543 C GLU A 34 -7.782 -6.772 -8.473 1.00 0.69 C ATOM 544 O GLU A 34 -8.774 -7.419 -8.800 1.00 0.95 O ATOM 545 CB GLU A 34 -6.376 -7.131 -6.417 1.00 0.73 C ATOM 546 CG GLU A 34 -5.200 -7.892 -5.799 1.00 0.83 C ATOM 547 CD GLU A 34 -5.560 -9.327 -5.440 1.00 0.95 C ATOM 548 OE1 GLU A 34 -6.179 -9.667 -4.397 1.00 1.37 O ATOM 549 OE2 GLU A 34 -5.219 -10.211 -6.271 1.00 1.48 O ATOM 0 H GLU A 34 -4.922 -6.320 -8.236 1.00 0.63 H new ATOM 0 HA GLU A 34 -6.832 -8.541 -8.000 1.00 0.67 H new ATOM 0 HB2 GLU A 34 -6.197 -6.060 -6.325 1.00 0.73 H new ATOM 0 HB3 GLU A 34 -7.282 -7.353 -5.853 1.00 0.73 H new ATOM 0 HG2 GLU A 34 -4.365 -7.894 -6.499 1.00 0.83 H new ATOM 0 HG3 GLU A 34 -4.864 -7.370 -4.903 1.00 0.83 H new ATOM 556 N GLY A 35 -7.813 -5.427 -8.525 1.00 0.63 N ATOM 557 CA GLY A 35 -8.896 -4.755 -9.173 1.00 0.68 C ATOM 558 C GLY A 35 -9.418 -3.550 -8.470 1.00 0.76 C ATOM 559 O GLY A 35 -10.475 -3.058 -8.861 1.00 1.12 O ATOM 0 H GLY A 35 -7.102 -4.815 -8.126 1.00 0.63 H new ATOM 0 HA2 GLY A 35 -8.572 -4.460 -10.171 1.00 0.68 H new ATOM 0 HA3 GLY A 35 -9.715 -5.463 -9.300 1.00 0.68 H new ATOM 563 N ILE A 36 -8.637 -3.011 -7.516 1.00 0.70 N ATOM 564 CA ILE A 36 -9.133 -1.916 -6.742 1.00 0.76 C ATOM 565 C ILE A 36 -8.663 -0.616 -7.298 1.00 0.71 C ATOM 566 O ILE A 36 -7.479 -0.493 -7.607 1.00 0.73 O ATOM 567 CB ILE A 36 -8.759 -2.016 -5.292 1.00 0.88 C ATOM 568 CG1 ILE A 36 -8.997 -3.376 -4.616 1.00 0.91 C ATOM 569 CG2 ILE A 36 -9.557 -0.995 -4.465 1.00 1.55 C ATOM 570 CD1 ILE A 36 -7.625 -4.018 -4.412 1.00 1.16 C ATOM 0 H ILE A 36 -7.693 -3.320 -7.285 1.00 0.70 H new ATOM 0 HA ILE A 36 -10.220 -1.964 -6.804 1.00 0.76 H new ATOM 0 HB ILE A 36 -7.684 -1.837 -5.305 1.00 0.88 H new ATOM 0 HG12 ILE A 36 -9.509 -3.249 -3.662 1.00 0.91 H new ATOM 0 HG13 ILE A 36 -9.631 -4.010 -5.236 1.00 0.91 H new ATOM 0 HG21 ILE A 36 -9.276 -1.078 -3.415 1.00 1.55 H new ATOM 0 HG22 ILE A 36 -9.338 0.012 -4.821 1.00 1.55 H new ATOM 0 HG23 ILE A 36 -10.623 -1.194 -4.572 1.00 1.55 H new ATOM 0 HD11 ILE A 36 -7.746 -4.990 -3.933 1.00 1.16 H new ATOM 0 HD12 ILE A 36 -7.137 -4.148 -5.378 1.00 1.16 H new ATOM 0 HD13 ILE A 36 -7.013 -3.375 -3.780 1.00 1.16 H new ATOM 582 N PRO A 37 -9.414 0.428 -7.493 1.00 0.75 N ATOM 583 CA PRO A 37 -8.882 1.678 -7.954 1.00 0.79 C ATOM 584 C PRO A 37 -7.919 2.288 -6.995 1.00 0.75 C ATOM 585 O PRO A 37 -8.148 2.099 -5.801 1.00 0.75 O ATOM 586 CB PRO A 37 -10.099 2.563 -8.207 1.00 0.95 C ATOM 587 CG PRO A 37 -11.365 1.693 -8.217 1.00 1.02 C ATOM 588 CD PRO A 37 -10.866 0.390 -7.572 1.00 0.85 C ATOM 0 HA PRO A 37 -8.291 1.544 -8.860 1.00 0.79 H new ATOM 0 HB2 PRO A 37 -10.175 3.327 -7.433 1.00 0.95 H new ATOM 0 HB3 PRO A 37 -9.993 3.083 -9.159 1.00 0.95 H new ATOM 0 HG2 PRO A 37 -12.175 2.146 -7.646 1.00 1.02 H new ATOM 0 HG3 PRO A 37 -11.740 1.530 -9.228 1.00 1.02 H new ATOM 0 HD2 PRO A 37 -11.295 0.274 -6.576 1.00 0.85 H new ATOM 0 HD3 PRO A 37 -11.189 -0.469 -8.160 1.00 0.85 H new ATOM 596 N PRO A 38 -6.935 3.024 -7.422 1.00 0.81 N ATOM 597 CA PRO A 38 -5.861 3.427 -6.564 1.00 0.85 C ATOM 598 C PRO A 38 -6.308 4.588 -5.744 1.00 0.89 C ATOM 599 O PRO A 38 -5.574 4.892 -4.805 1.00 0.99 O ATOM 600 CB PRO A 38 -4.758 3.759 -7.567 1.00 1.01 C ATOM 601 CG PRO A 38 -5.440 4.061 -8.911 1.00 1.25 C ATOM 602 CD PRO A 38 -6.696 3.176 -8.849 1.00 0.98 C ATOM 0 HA PRO A 38 -5.523 2.689 -5.836 1.00 0.85 H new ATOM 0 HB2 PRO A 38 -4.177 4.617 -7.229 1.00 1.01 H new ATOM 0 HB3 PRO A 38 -4.065 2.924 -7.667 1.00 1.01 H new ATOM 0 HG2 PRO A 38 -5.691 5.117 -9.011 1.00 1.25 H new ATOM 0 HG3 PRO A 38 -4.803 3.804 -9.757 1.00 1.25 H new ATOM 0 HD2 PRO A 38 -7.543 3.645 -9.350 1.00 0.98 H new ATOM 0 HD3 PRO A 38 -6.533 2.213 -9.333 1.00 0.98 H new ATOM 610 N ASP A 39 -7.451 5.247 -6.009 1.00 0.96 N ATOM 611 CA ASP A 39 -8.071 6.182 -5.122 1.00 1.11 C ATOM 612 C ASP A 39 -8.831 5.572 -3.995 1.00 1.00 C ATOM 613 O ASP A 39 -8.965 6.233 -2.966 1.00 1.14 O ATOM 614 CB ASP A 39 -8.922 7.212 -5.885 1.00 1.39 C ATOM 615 CG ASP A 39 -9.874 6.498 -6.833 1.00 1.73 C ATOM 616 OD1 ASP A 39 -9.460 5.725 -7.738 1.00 2.23 O ATOM 617 OD2 ASP A 39 -11.090 6.820 -6.756 1.00 2.25 O ATOM 0 H ASP A 39 -7.966 5.122 -6.881 1.00 0.96 H new ATOM 0 HA ASP A 39 -7.239 6.702 -4.647 1.00 1.11 H new ATOM 0 HB2 ASP A 39 -9.487 7.823 -5.181 1.00 1.39 H new ATOM 0 HB3 ASP A 39 -8.275 7.887 -6.446 1.00 1.39 H new ATOM 622 N GLN A 40 -9.296 4.320 -4.163 1.00 0.87 N ATOM 623 CA GLN A 40 -10.077 3.654 -3.168 1.00 0.84 C ATOM 624 C GLN A 40 -9.182 3.019 -2.160 1.00 0.67 C ATOM 625 O GLN A 40 -9.414 2.985 -0.951 1.00 0.80 O ATOM 626 CB GLN A 40 -11.129 2.683 -3.732 1.00 0.95 C ATOM 627 CG GLN A 40 -12.169 3.383 -4.610 1.00 1.32 C ATOM 628 CD GLN A 40 -13.363 2.511 -4.968 1.00 1.48 C ATOM 629 OE1 GLN A 40 -13.267 1.289 -4.878 1.00 1.70 O ATOM 630 NE2 GLN A 40 -14.489 3.120 -5.426 1.00 2.02 N ATOM 0 H GLN A 40 -9.127 3.763 -5.001 1.00 0.87 H new ATOM 0 HA GLN A 40 -10.675 4.417 -2.670 1.00 0.84 H new ATOM 0 HB2 GLN A 40 -10.628 1.910 -4.315 1.00 0.95 H new ATOM 0 HB3 GLN A 40 -11.635 2.182 -2.906 1.00 0.95 H new ATOM 0 HG2 GLN A 40 -12.525 4.274 -4.094 1.00 1.32 H new ATOM 0 HG3 GLN A 40 -11.688 3.718 -5.529 1.00 1.32 H new ATOM 0 HE21 GLN A 40 -14.530 4.137 -5.486 1.00 2.02 H new ATOM 0 HE22 GLN A 40 -15.293 2.559 -5.710 1.00 2.02 H new ATOM 639 N GLN A 41 -8.005 2.523 -2.579 1.00 0.56 N ATOM 640 CA GLN A 41 -7.018 1.885 -1.764 1.00 0.51 C ATOM 641 C GLN A 41 -6.304 2.855 -0.887 1.00 0.49 C ATOM 642 O GLN A 41 -5.468 3.588 -1.410 1.00 0.65 O ATOM 643 CB GLN A 41 -6.042 1.226 -2.754 1.00 0.67 C ATOM 644 CG GLN A 41 -6.571 0.096 -3.640 1.00 0.69 C ATOM 645 CD GLN A 41 -5.350 -0.441 -4.373 1.00 0.56 C ATOM 646 OE1 GLN A 41 -4.477 -1.005 -3.716 1.00 0.66 O ATOM 647 NE2 GLN A 41 -5.321 -0.257 -5.721 1.00 0.61 N ATOM 0 H GLN A 41 -7.723 2.572 -3.558 1.00 0.56 H new ATOM 0 HA GLN A 41 -7.476 1.162 -1.089 1.00 0.51 H new ATOM 0 HB2 GLN A 41 -5.651 2.006 -3.406 1.00 0.67 H new ATOM 0 HB3 GLN A 41 -5.200 0.836 -2.183 1.00 0.67 H new ATOM 0 HG2 GLN A 41 -7.046 -0.683 -3.043 1.00 0.69 H new ATOM 0 HG3 GLN A 41 -7.321 0.463 -4.341 1.00 0.69 H new ATOM 0 HE21 GLN A 41 -6.091 0.223 -6.187 1.00 0.61 H new ATOM 0 HE22 GLN A 41 -4.530 -0.600 -6.266 1.00 0.61 H new ATOM 656 N ARG A 42 -6.628 3.002 0.410 1.00 0.47 N ATOM 657 CA ARG A 42 -5.782 3.705 1.325 1.00 0.55 C ATOM 658 C ARG A 42 -4.782 2.740 1.864 1.00 0.46 C ATOM 659 O ARG A 42 -5.085 1.693 2.433 1.00 0.52 O ATOM 660 CB ARG A 42 -6.552 4.289 2.522 1.00 0.73 C ATOM 661 CG ARG A 42 -7.589 5.299 2.028 1.00 1.04 C ATOM 662 CD ARG A 42 -8.146 6.283 3.059 1.00 1.28 C ATOM 663 NE ARG A 42 -8.977 7.261 2.301 1.00 1.69 N ATOM 664 CZ ARG A 42 -9.899 8.021 2.959 1.00 2.19 C ATOM 665 NH1 ARG A 42 -9.735 8.266 4.291 1.00 2.34 N ATOM 666 NH2 ARG A 42 -10.864 8.676 2.247 1.00 2.78 N ATOM 0 H ARG A 42 -7.482 2.631 0.828 1.00 0.47 H new ATOM 0 HA ARG A 42 -5.324 4.531 0.781 1.00 0.55 H new ATOM 0 HB2 ARG A 42 -7.045 3.489 3.075 1.00 0.73 H new ATOM 0 HB3 ARG A 42 -5.859 4.773 3.211 1.00 0.73 H new ATOM 0 HG2 ARG A 42 -7.142 5.875 1.217 1.00 1.04 H new ATOM 0 HG3 ARG A 42 -8.425 4.745 1.602 1.00 1.04 H new ATOM 0 HD2 ARG A 42 -8.744 5.764 3.808 1.00 1.28 H new ATOM 0 HD3 ARG A 42 -7.339 6.788 3.589 1.00 1.28 H new ATOM 0 HE ARG A 42 -8.857 7.362 1.293 1.00 1.69 H new ATOM 0 HH11 ARG A 42 -8.929 7.882 4.785 1.00 2.34 H new ATOM 0 HH12 ARG A 42 -10.418 8.833 4.793 1.00 2.34 H new ATOM 0 HH21 ARG A 42 -10.891 8.595 1.231 1.00 2.78 H new ATOM 0 HH22 ARG A 42 -11.557 9.246 2.732 1.00 2.78 H new ATOM 680 N LEU A 43 -3.520 3.202 1.907 1.00 0.46 N ATOM 681 CA LEU A 43 -2.403 2.503 2.463 1.00 0.42 C ATOM 682 C LEU A 43 -2.083 3.112 3.784 1.00 0.43 C ATOM 683 O LEU A 43 -1.905 4.302 4.039 1.00 0.55 O ATOM 684 CB LEU A 43 -1.107 2.329 1.653 1.00 0.55 C ATOM 685 CG LEU A 43 -1.357 1.577 0.334 1.00 0.65 C ATOM 686 CD1 LEU A 43 -0.138 1.509 -0.600 1.00 1.17 C ATOM 687 CD2 LEU A 43 -2.006 0.209 0.604 1.00 1.12 C ATOM 0 H LEU A 43 -3.265 4.116 1.532 1.00 0.46 H new ATOM 0 HA LEU A 43 -2.765 1.476 2.500 1.00 0.42 H new ATOM 0 HB2 LEU A 43 -0.678 3.308 1.438 1.00 0.55 H new ATOM 0 HB3 LEU A 43 -0.375 1.784 2.250 1.00 0.55 H new ATOM 0 HG LEU A 43 -2.071 2.173 -0.235 1.00 0.65 H new ATOM 0 HD11 LEU A 43 -0.403 0.962 -1.505 1.00 1.17 H new ATOM 0 HD12 LEU A 43 0.174 2.519 -0.865 1.00 1.17 H new ATOM 0 HD13 LEU A 43 0.680 0.998 -0.093 1.00 1.17 H new ATOM 0 HD21 LEU A 43 -2.175 -0.307 -0.341 1.00 1.12 H new ATOM 0 HD22 LEU A 43 -1.345 -0.390 1.231 1.00 1.12 H new ATOM 0 HD23 LEU A 43 -2.959 0.353 1.114 1.00 1.12 H new ATOM 699 N ILE A 44 -2.050 2.218 4.789 1.00 0.42 N ATOM 700 CA ILE A 44 -1.609 2.482 6.123 1.00 0.46 C ATOM 701 C ILE A 44 -0.241 1.929 6.336 1.00 0.42 C ATOM 702 O ILE A 44 0.104 0.874 5.806 1.00 0.53 O ATOM 703 CB ILE A 44 -2.592 1.940 7.118 1.00 0.58 C ATOM 704 CG1 ILE A 44 -4.061 2.314 6.851 1.00 1.05 C ATOM 705 CG2 ILE A 44 -2.160 2.463 8.498 1.00 1.38 C ATOM 706 CD1 ILE A 44 -4.302 3.823 6.812 1.00 1.27 C ATOM 0 H ILE A 44 -2.350 1.252 4.661 1.00 0.42 H new ATOM 0 HA ILE A 44 -1.555 3.560 6.272 1.00 0.46 H new ATOM 0 HB ILE A 44 -2.571 0.852 7.048 1.00 0.58 H new ATOM 0 HG12 ILE A 44 -4.373 1.878 5.902 1.00 1.05 H new ATOM 0 HG13 ILE A 44 -4.688 1.873 7.626 1.00 1.05 H new ATOM 0 HG21 ILE A 44 -2.848 2.094 9.259 1.00 1.38 H new ATOM 0 HG22 ILE A 44 -1.152 2.114 8.720 1.00 1.38 H new ATOM 0 HG23 ILE A 44 -2.174 3.553 8.495 1.00 1.38 H new ATOM 0 HD11 ILE A 44 -5.357 4.018 6.620 1.00 1.27 H new ATOM 0 HD12 ILE A 44 -4.020 4.261 7.769 1.00 1.27 H new ATOM 0 HD13 ILE A 44 -3.701 4.267 6.019 1.00 1.27 H new ATOM 718 N PHE A 45 0.647 2.629 7.064 1.00 0.42 N ATOM 719 CA PHE A 45 1.932 2.243 7.557 1.00 0.46 C ATOM 720 C PHE A 45 1.766 2.658 8.978 1.00 0.68 C ATOM 721 O PHE A 45 1.723 3.869 9.192 1.00 1.50 O ATOM 722 CB PHE A 45 3.166 2.818 6.841 1.00 0.56 C ATOM 723 CG PHE A 45 4.419 2.107 7.222 1.00 0.64 C ATOM 724 CD1 PHE A 45 4.588 0.744 7.165 1.00 1.08 C ATOM 725 CD2 PHE A 45 5.378 2.877 7.835 1.00 1.19 C ATOM 726 CE1 PHE A 45 5.740 0.126 7.592 1.00 1.20 C ATOM 727 CE2 PHE A 45 6.508 2.262 8.323 1.00 1.33 C ATOM 728 CZ PHE A 45 6.735 0.924 8.107 1.00 1.02 C ATOM 0 H PHE A 45 0.432 3.587 7.339 1.00 0.42 H new ATOM 0 HA PHE A 45 2.169 1.192 7.393 1.00 0.46 H new ATOM 0 HB2 PHE A 45 3.024 2.748 5.763 1.00 0.56 H new ATOM 0 HB3 PHE A 45 3.263 3.877 7.082 1.00 0.56 H new ATOM 0 HD1 PHE A 45 3.787 0.136 6.771 1.00 1.08 H new ATOM 0 HD2 PHE A 45 5.247 3.945 7.932 1.00 1.19 H new ATOM 0 HE1 PHE A 45 5.859 -0.945 7.525 1.00 1.20 H new ATOM 0 HE2 PHE A 45 7.227 2.840 8.884 1.00 1.33 H new ATOM 0 HZ PHE A 45 7.699 0.497 8.343 1.00 1.02 H new ATOM 738 N ALA A 46 1.629 1.715 9.927 1.00 0.81 N ATOM 739 CA ALA A 46 1.464 1.944 11.329 1.00 0.96 C ATOM 740 C ALA A 46 0.179 2.593 11.718 1.00 0.97 C ATOM 741 O ALA A 46 -0.822 1.961 12.049 1.00 1.21 O ATOM 742 CB ALA A 46 2.730 2.618 11.882 1.00 1.20 C ATOM 0 H ALA A 46 1.634 0.721 9.697 1.00 0.81 H new ATOM 0 HA ALA A 46 1.359 0.975 11.817 1.00 0.96 H new ATOM 0 HB1 ALA A 46 2.610 2.795 12.951 1.00 1.20 H new ATOM 0 HB2 ALA A 46 3.590 1.969 11.716 1.00 1.20 H new ATOM 0 HB3 ALA A 46 2.889 3.568 11.372 1.00 1.20 H new ATOM 748 N GLY A 47 0.155 3.936 11.651 1.00 0.99 N ATOM 749 CA GLY A 47 -0.865 4.866 12.025 1.00 1.10 C ATOM 750 C GLY A 47 -0.786 6.113 11.213 1.00 1.03 C ATOM 751 O GLY A 47 -1.490 7.040 11.611 1.00 1.30 O ATOM 0 H GLY A 47 0.966 4.433 11.283 1.00 0.99 H new ATOM 0 HA2 GLY A 47 -1.845 4.406 11.895 1.00 1.10 H new ATOM 0 HA3 GLY A 47 -0.766 5.111 13.082 1.00 1.10 H new ATOM 755 N LYS A 48 -0.030 6.174 10.101 1.00 0.98 N ATOM 756 CA LYS A 48 -0.179 7.291 9.222 1.00 1.05 C ATOM 757 C LYS A 48 -0.839 6.726 8.012 1.00 0.84 C ATOM 758 O LYS A 48 -0.705 5.536 7.728 1.00 0.81 O ATOM 759 CB LYS A 48 1.204 7.831 8.817 1.00 1.42 C ATOM 760 CG LYS A 48 1.999 8.503 9.938 1.00 1.61 C ATOM 761 CD LYS A 48 3.198 9.257 9.357 1.00 1.87 C ATOM 762 CE LYS A 48 3.846 10.248 10.326 1.00 2.22 C ATOM 763 NZ LYS A 48 5.192 10.598 9.821 1.00 2.55 N ATOM 0 H LYS A 48 0.660 5.478 9.818 1.00 0.98 H new ATOM 0 HA LYS A 48 -0.740 8.103 9.684 1.00 1.05 H new ATOM 0 HB2 LYS A 48 1.795 7.006 8.419 1.00 1.42 H new ATOM 0 HB3 LYS A 48 1.072 8.549 8.007 1.00 1.42 H new ATOM 0 HG2 LYS A 48 1.357 9.193 10.486 1.00 1.61 H new ATOM 0 HG3 LYS A 48 2.342 7.753 10.650 1.00 1.61 H new ATOM 0 HD2 LYS A 48 3.949 8.533 9.039 1.00 1.87 H new ATOM 0 HD3 LYS A 48 2.877 9.795 8.465 1.00 1.87 H new ATOM 0 HE2 LYS A 48 3.232 11.144 10.416 1.00 2.22 H new ATOM 0 HE3 LYS A 48 3.919 9.810 11.321 1.00 2.22 H new ATOM 0 HZ1 LYS A 48 5.643 11.272 10.472 1.00 2.55 H new ATOM 0 HZ2 LYS A 48 5.773 9.738 9.756 1.00 2.55 H new ATOM 0 HZ3 LYS A 48 5.108 11.031 8.879 1.00 2.55 H new ATOM 777 N GLN A 49 -1.627 7.520 7.266 1.00 0.84 N ATOM 778 CA GLN A 49 -2.227 7.283 5.991 1.00 0.80 C ATOM 779 C GLN A 49 -1.240 7.879 5.048 1.00 0.72 C ATOM 780 O GLN A 49 -0.811 9.028 5.131 1.00 0.83 O ATOM 781 CB GLN A 49 -3.590 7.992 5.915 1.00 1.03 C ATOM 782 CG GLN A 49 -4.452 7.761 4.672 1.00 1.67 C ATOM 783 CD GLN A 49 -5.699 8.630 4.757 1.00 1.92 C ATOM 784 OE1 GLN A 49 -6.759 8.272 5.267 1.00 2.24 O ATOM 785 NE2 GLN A 49 -5.579 9.841 4.149 1.00 2.48 N ATOM 0 H GLN A 49 -1.872 8.450 7.607 1.00 0.84 H new ATOM 0 HA GLN A 49 -2.428 6.233 5.777 1.00 0.80 H new ATOM 0 HB2 GLN A 49 -4.172 7.690 6.786 1.00 1.03 H new ATOM 0 HB3 GLN A 49 -3.414 9.064 6.005 1.00 1.03 H new ATOM 0 HG2 GLN A 49 -3.886 8.004 3.773 1.00 1.67 H new ATOM 0 HG3 GLN A 49 -4.731 6.710 4.599 1.00 1.67 H new ATOM 0 HE21 GLN A 49 -4.690 10.117 3.733 1.00 2.48 H new ATOM 0 HE22 GLN A 49 -6.378 10.473 4.109 1.00 2.48 H new ATOM 794 N LEU A 50 -0.905 7.122 3.987 1.00 0.69 N ATOM 795 CA LEU A 50 0.188 7.565 3.178 1.00 0.66 C ATOM 796 C LEU A 50 -0.386 8.414 2.097 1.00 0.72 C ATOM 797 O LEU A 50 -1.387 8.099 1.456 1.00 0.90 O ATOM 798 CB LEU A 50 1.075 6.453 2.591 1.00 0.65 C ATOM 799 CG LEU A 50 1.431 5.327 3.576 1.00 0.64 C ATOM 800 CD1 LEU A 50 2.129 4.110 2.946 1.00 0.77 C ATOM 801 CD2 LEU A 50 2.199 5.822 4.813 1.00 0.74 C ATOM 0 H LEU A 50 -1.359 6.255 3.700 1.00 0.69 H new ATOM 0 HA LEU A 50 0.871 8.116 3.824 1.00 0.66 H new ATOM 0 HB2 LEU A 50 0.566 6.017 1.731 1.00 0.65 H new ATOM 0 HB3 LEU A 50 1.998 6.900 2.222 1.00 0.65 H new ATOM 0 HG LEU A 50 0.455 4.972 3.908 1.00 0.64 H new ATOM 0 HD11 LEU A 50 2.339 3.371 3.719 1.00 0.77 H new ATOM 0 HD12 LEU A 50 1.480 3.669 2.190 1.00 0.77 H new ATOM 0 HD13 LEU A 50 3.063 4.426 2.482 1.00 0.77 H new ATOM 0 HD21 LEU A 50 2.419 4.978 5.467 1.00 0.74 H new ATOM 0 HD22 LEU A 50 3.132 6.290 4.499 1.00 0.74 H new ATOM 0 HD23 LEU A 50 1.591 6.549 5.352 1.00 0.74 H new ATOM 813 N GLU A 51 0.178 9.602 1.812 1.00 0.70 N ATOM 814 CA GLU A 51 -0.147 10.446 0.704 1.00 0.76 C ATOM 815 C GLU A 51 0.373 9.816 -0.542 1.00 0.77 C ATOM 816 O GLU A 51 1.293 9.000 -0.528 1.00 1.23 O ATOM 817 CB GLU A 51 0.503 11.830 0.875 1.00 0.88 C ATOM 818 CG GLU A 51 0.199 12.488 2.223 1.00 1.35 C ATOM 819 CD GLU A 51 0.866 13.850 2.107 1.00 1.46 C ATOM 820 OE1 GLU A 51 0.275 14.753 1.455 1.00 1.94 O ATOM 821 OE2 GLU A 51 2.023 14.035 2.571 1.00 1.89 O ATOM 0 H GLU A 51 0.912 9.999 2.398 1.00 0.70 H new ATOM 0 HA GLU A 51 -1.229 10.569 0.650 1.00 0.76 H new ATOM 0 HB2 GLU A 51 1.583 11.731 0.764 1.00 0.88 H new ATOM 0 HB3 GLU A 51 0.159 12.485 0.075 1.00 0.88 H new ATOM 0 HG2 GLU A 51 -0.874 12.579 2.393 1.00 1.35 H new ATOM 0 HG3 GLU A 51 0.606 11.910 3.053 1.00 1.35 H new ATOM 828 N ASP A 52 -0.225 10.038 -1.727 1.00 0.66 N ATOM 829 CA ASP A 52 -0.003 9.357 -2.963 1.00 0.65 C ATOM 830 C ASP A 52 1.248 9.852 -3.604 1.00 0.60 C ATOM 831 O ASP A 52 1.996 9.073 -4.195 1.00 0.62 O ATOM 832 CB ASP A 52 -1.136 9.703 -3.943 1.00 0.81 C ATOM 833 CG ASP A 52 -2.481 9.109 -3.549 1.00 0.95 C ATOM 834 OD1 ASP A 52 -3.015 9.496 -2.476 1.00 1.56 O ATOM 835 OD2 ASP A 52 -3.048 8.224 -4.244 1.00 1.44 O ATOM 0 H ASP A 52 -0.932 10.766 -1.825 1.00 0.66 H new ATOM 0 HA ASP A 52 0.052 8.289 -2.754 1.00 0.65 H new ATOM 0 HB2 ASP A 52 -1.231 10.787 -4.008 1.00 0.81 H new ATOM 0 HB3 ASP A 52 -0.867 9.346 -4.937 1.00 0.81 H new ATOM 840 N GLY A 53 1.565 11.159 -3.602 1.00 0.68 N ATOM 841 CA GLY A 53 2.814 11.691 -4.053 1.00 0.73 C ATOM 842 C GLY A 53 3.922 11.759 -3.060 1.00 0.72 C ATOM 843 O GLY A 53 4.687 12.722 -3.049 1.00 0.97 O ATOM 0 H GLY A 53 0.921 11.878 -3.271 1.00 0.68 H new ATOM 0 HA2 GLY A 53 3.153 11.090 -4.897 1.00 0.73 H new ATOM 0 HA3 GLY A 53 2.636 12.698 -4.430 1.00 0.73 H new ATOM 847 N ARG A 54 4.101 10.658 -2.309 1.00 0.64 N ATOM 848 CA ARG A 54 5.315 10.435 -1.585 1.00 0.63 C ATOM 849 C ARG A 54 5.999 9.221 -2.110 1.00 0.59 C ATOM 850 O ARG A 54 5.366 8.464 -2.845 1.00 0.62 O ATOM 851 CB ARG A 54 5.116 10.202 -0.078 1.00 0.69 C ATOM 852 CG ARG A 54 4.363 11.324 0.642 1.00 0.82 C ATOM 853 CD ARG A 54 5.079 12.674 0.697 1.00 1.18 C ATOM 854 NE ARG A 54 4.339 13.808 1.320 1.00 1.50 N ATOM 855 CZ ARG A 54 4.838 15.066 1.494 1.00 2.00 C ATOM 856 NH1 ARG A 54 6.169 15.348 1.374 1.00 2.48 N ATOM 857 NH2 ARG A 54 4.021 15.968 2.110 1.00 2.49 N ATOM 0 H ARG A 54 3.404 9.921 -2.203 1.00 0.64 H new ATOM 0 HA ARG A 54 5.897 11.346 -1.721 1.00 0.63 H new ATOM 0 HB2 ARG A 54 4.573 9.267 0.064 1.00 0.69 H new ATOM 0 HB3 ARG A 54 6.093 10.078 0.390 1.00 0.69 H new ATOM 0 HG2 ARG A 54 3.400 11.464 0.151 1.00 0.82 H new ATOM 0 HG3 ARG A 54 4.156 11.001 1.662 1.00 0.82 H new ATOM 0 HD2 ARG A 54 6.014 12.540 1.241 1.00 1.18 H new ATOM 0 HD3 ARG A 54 5.342 12.960 -0.322 1.00 1.18 H new ATOM 0 HE ARG A 54 3.387 13.630 1.641 1.00 1.50 H new ATOM 0 HH11 ARG A 54 6.829 14.605 1.147 1.00 2.48 H new ATOM 0 HH12 ARG A 54 6.503 16.302 1.512 1.00 2.48 H new ATOM 0 HH21 ARG A 54 3.089 15.687 2.414 1.00 2.49 H new ATOM 0 HH22 ARG A 54 4.342 16.923 2.266 1.00 2.49 H new ATOM 871 N THR A 55 7.271 8.979 -1.745 1.00 0.63 N ATOM 872 CA THR A 55 7.946 7.739 -1.976 1.00 0.61 C ATOM 873 C THR A 55 7.859 6.921 -0.734 1.00 0.59 C ATOM 874 O THR A 55 7.390 7.259 0.352 1.00 0.64 O ATOM 875 CB THR A 55 9.406 7.836 -2.307 1.00 0.68 C ATOM 876 OG1 THR A 55 10.229 8.427 -1.312 1.00 0.75 O ATOM 877 CG2 THR A 55 9.566 8.779 -3.510 1.00 0.76 C ATOM 0 H THR A 55 7.851 9.672 -1.272 1.00 0.63 H new ATOM 0 HA THR A 55 7.449 7.310 -2.846 1.00 0.61 H new ATOM 0 HB THR A 55 9.716 6.802 -2.455 1.00 0.68 H new ATOM 0 HG1 THR A 55 11.021 7.868 -1.169 1.00 0.75 H new ATOM 0 HG21 THR A 55 10.622 8.864 -3.768 1.00 0.76 H new ATOM 0 HG22 THR A 55 9.016 8.379 -4.362 1.00 0.76 H new ATOM 0 HG23 THR A 55 9.174 9.764 -3.255 1.00 0.76 H new ATOM 885 N LEU A 56 8.379 5.684 -0.834 1.00 0.58 N ATOM 886 CA LEU A 56 8.463 4.764 0.257 1.00 0.59 C ATOM 887 C LEU A 56 9.525 5.231 1.192 1.00 0.64 C ATOM 888 O LEU A 56 9.327 5.220 2.406 1.00 0.70 O ATOM 889 CB LEU A 56 8.832 3.355 -0.239 1.00 0.60 C ATOM 890 CG LEU A 56 7.614 2.666 -0.877 1.00 0.63 C ATOM 891 CD1 LEU A 56 8.115 1.453 -1.678 1.00 1.05 C ATOM 892 CD2 LEU A 56 6.495 2.310 0.117 1.00 1.03 C ATOM 0 H LEU A 56 8.754 5.312 -1.706 1.00 0.58 H new ATOM 0 HA LEU A 56 7.494 4.719 0.754 1.00 0.59 H new ATOM 0 HB2 LEU A 56 9.641 3.421 -0.966 1.00 0.60 H new ATOM 0 HB3 LEU A 56 9.200 2.756 0.594 1.00 0.60 H new ATOM 0 HG LEU A 56 7.129 3.376 -1.547 1.00 0.63 H new ATOM 0 HD11 LEU A 56 7.267 0.947 -2.141 1.00 1.05 H new ATOM 0 HD12 LEU A 56 8.805 1.788 -2.453 1.00 1.05 H new ATOM 0 HD13 LEU A 56 8.629 0.762 -1.009 1.00 1.05 H new ATOM 0 HD21 LEU A 56 5.675 1.828 -0.416 1.00 1.03 H new ATOM 0 HD22 LEU A 56 6.884 1.630 0.875 1.00 1.03 H new ATOM 0 HD23 LEU A 56 6.132 3.219 0.597 1.00 1.03 H new ATOM 904 N SER A 57 10.695 5.668 0.692 1.00 0.68 N ATOM 905 CA SER A 57 11.762 6.147 1.514 1.00 0.75 C ATOM 906 C SER A 57 11.650 7.476 2.180 1.00 0.76 C ATOM 907 O SER A 57 12.472 7.871 3.005 1.00 0.84 O ATOM 908 CB SER A 57 12.998 6.338 0.619 1.00 0.84 C ATOM 909 OG SER A 57 12.700 7.344 -0.338 1.00 1.19 O ATOM 0 H SER A 57 10.904 5.689 -0.306 1.00 0.68 H new ATOM 0 HA SER A 57 11.782 5.393 2.301 1.00 0.75 H new ATOM 0 HB2 SER A 57 13.861 6.627 1.219 1.00 0.84 H new ATOM 0 HB3 SER A 57 13.255 5.403 0.121 1.00 0.84 H new ATOM 0 HG SER A 57 13.477 7.483 -0.919 1.00 1.19 H new ATOM 915 N ASP A 58 10.520 8.186 2.010 1.00 0.75 N ATOM 916 CA ASP A 58 10.140 9.367 2.721 1.00 0.78 C ATOM 917 C ASP A 58 9.519 9.057 4.040 1.00 0.77 C ATOM 918 O ASP A 58 9.682 9.802 5.006 1.00 0.86 O ATOM 919 CB ASP A 58 9.235 10.125 1.735 1.00 0.83 C ATOM 920 CG ASP A 58 8.852 11.558 2.075 1.00 1.23 C ATOM 921 OD1 ASP A 58 8.029 11.922 2.957 1.00 1.90 O ATOM 922 OD2 ASP A 58 9.565 12.425 1.503 1.00 1.86 O ATOM 0 H ASP A 58 9.819 7.912 1.322 1.00 0.75 H new ATOM 0 HA ASP A 58 10.988 9.987 3.011 1.00 0.78 H new ATOM 0 HB2 ASP A 58 9.731 10.133 0.765 1.00 0.83 H new ATOM 0 HB3 ASP A 58 8.315 9.552 1.618 1.00 0.83 H new ATOM 927 N TYR A 59 8.669 8.017 4.081 1.00 0.72 N ATOM 928 CA TYR A 59 8.064 7.417 5.230 1.00 0.73 C ATOM 929 C TYR A 59 9.035 6.531 5.932 1.00 0.76 C ATOM 930 O TYR A 59 8.651 5.834 6.871 1.00 0.89 O ATOM 931 CB TYR A 59 6.801 6.671 4.769 1.00 0.73 C ATOM 932 CG TYR A 59 5.800 7.727 4.451 1.00 0.67 C ATOM 933 CD1 TYR A 59 5.280 8.590 5.389 1.00 0.74 C ATOM 934 CD2 TYR A 59 5.233 7.711 3.199 1.00 0.67 C ATOM 935 CE1 TYR A 59 4.200 9.399 5.123 1.00 0.77 C ATOM 936 CE2 TYR A 59 4.159 8.511 2.887 1.00 0.70 C ATOM 937 CZ TYR A 59 3.639 9.321 3.870 1.00 0.74 C ATOM 938 OH TYR A 59 2.497 10.090 3.563 1.00 0.86 O ATOM 0 H TYR A 59 8.377 7.551 3.222 1.00 0.72 H new ATOM 0 HA TYR A 59 7.773 8.176 5.956 1.00 0.73 H new ATOM 0 HB2 TYR A 59 7.009 6.053 3.895 1.00 0.73 H new ATOM 0 HB3 TYR A 59 6.433 6.006 5.550 1.00 0.73 H new ATOM 0 HD1 TYR A 59 5.736 8.633 6.367 1.00 0.74 H new ATOM 0 HD2 TYR A 59 5.640 7.055 2.443 1.00 0.67 H new ATOM 0 HE1 TYR A 59 3.807 10.071 5.871 1.00 0.77 H new ATOM 0 HE2 TYR A 59 3.734 8.504 1.894 1.00 0.70 H new ATOM 0 HH TYR A 59 2.767 11.010 3.360 1.00 0.86 H new ATOM 948 N ASN A 60 10.247 6.244 5.423 1.00 0.74 N ATOM 949 CA ASN A 60 11.267 5.383 5.931 1.00 0.79 C ATOM 950 C ASN A 60 10.954 3.927 5.916 1.00 0.75 C ATOM 951 O ASN A 60 11.265 3.208 6.865 1.00 0.86 O ATOM 952 CB ASN A 60 11.897 5.858 7.251 1.00 0.95 C ATOM 953 CG ASN A 60 12.335 7.316 7.207 1.00 1.25 C ATOM 954 OD1 ASN A 60 13.211 7.611 6.396 1.00 1.84 O ATOM 955 ND2 ASN A 60 11.802 8.166 8.126 1.00 1.83 N ATOM 0 H ASN A 60 10.543 6.672 4.546 1.00 0.74 H new ATOM 0 HA ASN A 60 12.051 5.483 5.181 1.00 0.79 H new ATOM 0 HB2 ASN A 60 11.179 5.724 8.060 1.00 0.95 H new ATOM 0 HB3 ASN A 60 12.759 5.232 7.483 1.00 0.95 H new ATOM 0 HD21 ASN A 60 12.128 9.131 8.178 1.00 1.83 H new ATOM 0 HD22 ASN A 60 11.076 7.838 8.763 1.00 1.83 H new ATOM 962 N ILE A 61 10.185 3.543 4.881 1.00 0.67 N ATOM 963 CA ILE A 61 9.735 2.209 4.638 1.00 0.65 C ATOM 964 C ILE A 61 10.785 1.387 3.972 1.00 0.66 C ATOM 965 O ILE A 61 11.372 1.790 2.968 1.00 0.75 O ATOM 966 CB ILE A 61 8.422 2.267 3.915 1.00 0.63 C ATOM 967 CG1 ILE A 61 7.346 3.183 4.523 1.00 0.70 C ATOM 968 CG2 ILE A 61 7.850 0.852 3.729 1.00 0.72 C ATOM 969 CD1 ILE A 61 5.963 3.162 3.872 1.00 0.82 C ATOM 0 H ILE A 61 9.860 4.203 4.174 1.00 0.67 H new ATOM 0 HA ILE A 61 9.556 1.687 5.578 1.00 0.65 H new ATOM 0 HB ILE A 61 8.670 2.727 2.958 1.00 0.63 H new ATOM 0 HG12 ILE A 61 7.229 2.916 5.573 1.00 0.70 H new ATOM 0 HG13 ILE A 61 7.718 4.207 4.494 1.00 0.70 H new ATOM 0 HG21 ILE A 61 6.897 0.911 3.203 1.00 0.72 H new ATOM 0 HG22 ILE A 61 8.549 0.251 3.148 1.00 0.72 H new ATOM 0 HG23 ILE A 61 7.698 0.390 4.704 1.00 0.72 H new ATOM 0 HD11 ILE A 61 5.303 3.852 4.398 1.00 0.82 H new ATOM 0 HD12 ILE A 61 6.047 3.465 2.828 1.00 0.82 H new ATOM 0 HD13 ILE A 61 5.551 2.154 3.925 1.00 0.82 H new ATOM 981 N GLN A 62 11.100 0.241 4.599 1.00 0.67 N ATOM 982 CA GLN A 62 12.129 -0.653 4.165 1.00 0.70 C ATOM 983 C GLN A 62 11.801 -1.971 3.552 1.00 0.62 C ATOM 984 O GLN A 62 10.653 -2.221 3.189 1.00 0.64 O ATOM 985 CB GLN A 62 12.951 -1.039 5.406 1.00 0.85 C ATOM 986 CG GLN A 62 13.426 0.079 6.335 1.00 1.27 C ATOM 987 CD GLN A 62 14.475 -0.267 7.383 1.00 1.57 C ATOM 988 OE1 GLN A 62 15.034 -1.360 7.464 1.00 2.08 O ATOM 989 NE2 GLN A 62 14.813 0.711 8.264 1.00 2.16 N ATOM 0 H GLN A 62 10.620 -0.076 5.441 1.00 0.67 H new ATOM 0 HA GLN A 62 12.591 -0.071 3.368 1.00 0.70 H new ATOM 0 HB2 GLN A 62 12.354 -1.733 5.998 1.00 0.85 H new ATOM 0 HB3 GLN A 62 13.831 -1.585 5.066 1.00 0.85 H new ATOM 0 HG2 GLN A 62 13.824 0.883 5.716 1.00 1.27 H new ATOM 0 HG3 GLN A 62 12.554 0.477 6.853 1.00 1.27 H new ATOM 0 HE21 GLN A 62 14.360 1.623 8.212 1.00 2.16 H new ATOM 0 HE22 GLN A 62 15.520 0.533 8.977 1.00 2.16 H new ATOM 998 N LYS A 63 12.765 -2.905 3.456 1.00 0.64 N ATOM 999 CA LYS A 63 12.448 -4.233 3.034 1.00 0.62 C ATOM 1000 C LYS A 63 11.752 -5.024 4.087 1.00 0.59 C ATOM 1001 O LYS A 63 11.920 -4.743 5.273 1.00 0.66 O ATOM 1002 CB LYS A 63 13.743 -4.969 2.651 1.00 0.74 C ATOM 1003 CG LYS A 63 14.787 -5.170 3.751 1.00 0.89 C ATOM 1004 CD LYS A 63 16.096 -5.762 3.225 1.00 1.11 C ATOM 1005 CE LYS A 63 17.059 -6.052 4.378 1.00 1.47 C ATOM 1006 NZ LYS A 63 17.596 -4.829 5.014 1.00 2.12 N ATOM 0 H LYS A 63 13.750 -2.744 3.667 1.00 0.64 H new ATOM 0 HA LYS A 63 11.774 -4.142 2.183 1.00 0.62 H new ATOM 0 HB2 LYS A 63 13.471 -5.950 2.261 1.00 0.74 H new ATOM 0 HB3 LYS A 63 14.214 -4.421 1.835 1.00 0.74 H new ATOM 0 HG2 LYS A 63 14.993 -4.213 4.229 1.00 0.89 H new ATOM 0 HG3 LYS A 63 14.378 -5.828 4.518 1.00 0.89 H new ATOM 0 HD2 LYS A 63 15.891 -6.681 2.676 1.00 1.11 H new ATOM 0 HD3 LYS A 63 16.559 -5.068 2.523 1.00 1.11 H new ATOM 0 HE2 LYS A 63 16.544 -6.648 5.131 1.00 1.47 H new ATOM 0 HE3 LYS A 63 17.888 -6.654 4.007 1.00 1.47 H new ATOM 0 HZ1 LYS A 63 18.241 -5.094 5.786 1.00 2.12 H new ATOM 0 HZ2 LYS A 63 18.114 -4.269 4.307 1.00 2.12 H new ATOM 0 HZ3 LYS A 63 16.811 -4.263 5.396 1.00 2.12 H new ATOM 1020 N GLU A 64 10.849 -5.911 3.632 1.00 0.57 N ATOM 1021 CA GLU A 64 10.068 -6.820 4.414 1.00 0.58 C ATOM 1022 C GLU A 64 9.029 -6.192 5.277 1.00 0.56 C ATOM 1023 O GLU A 64 8.490 -6.775 6.217 1.00 0.70 O ATOM 1024 CB GLU A 64 10.811 -7.845 5.287 1.00 0.72 C ATOM 1025 CG GLU A 64 11.778 -8.742 4.511 1.00 0.96 C ATOM 1026 CD GLU A 64 12.503 -9.732 5.411 1.00 1.18 C ATOM 1027 OE1 GLU A 64 13.473 -9.299 6.088 1.00 1.71 O ATOM 1028 OE2 GLU A 64 12.225 -10.960 5.351 1.00 1.69 O ATOM 0 H GLU A 64 10.650 -5.999 2.635 1.00 0.57 H new ATOM 0 HA GLU A 64 9.610 -7.359 3.585 1.00 0.58 H new ATOM 0 HB2 GLU A 64 11.366 -7.313 6.060 1.00 0.72 H new ATOM 0 HB3 GLU A 64 10.079 -8.472 5.795 1.00 0.72 H new ATOM 0 HG2 GLU A 64 11.227 -9.288 3.745 1.00 0.96 H new ATOM 0 HG3 GLU A 64 12.510 -8.121 3.995 1.00 0.96 H new ATOM 1035 N SER A 65 8.695 -4.933 4.943 1.00 0.51 N ATOM 1036 CA SER A 65 7.818 -4.035 5.628 1.00 0.51 C ATOM 1037 C SER A 65 6.374 -4.337 5.415 1.00 0.43 C ATOM 1038 O SER A 65 5.889 -4.518 4.299 1.00 0.50 O ATOM 1039 CB SER A 65 8.003 -2.531 5.368 1.00 0.65 C ATOM 1040 OG SER A 65 9.349 -2.121 5.559 1.00 1.04 O ATOM 0 H SER A 65 9.082 -4.501 4.104 1.00 0.51 H new ATOM 0 HA SER A 65 8.124 -4.227 6.656 1.00 0.51 H new ATOM 0 HB2 SER A 65 7.694 -2.298 4.349 1.00 0.65 H new ATOM 0 HB3 SER A 65 7.353 -1.965 6.035 1.00 0.65 H new ATOM 0 HG SER A 65 9.782 -2.003 4.688 1.00 1.04 H new ATOM 1046 N THR A 66 5.611 -4.529 6.506 1.00 0.45 N ATOM 1047 CA THR A 66 4.199 -4.747 6.551 1.00 0.45 C ATOM 1048 C THR A 66 3.364 -3.515 6.451 1.00 0.43 C ATOM 1049 O THR A 66 3.267 -2.774 7.427 1.00 0.58 O ATOM 1050 CB THR A 66 3.706 -5.654 7.638 1.00 0.61 C ATOM 1051 OG1 THR A 66 4.479 -6.819 7.886 1.00 0.79 O ATOM 1052 CG2 THR A 66 2.333 -6.190 7.199 1.00 0.78 C ATOM 0 H THR A 66 6.022 -4.531 7.440 1.00 0.45 H new ATOM 0 HA THR A 66 4.052 -5.300 5.623 1.00 0.45 H new ATOM 0 HB THR A 66 3.727 -5.045 8.541 1.00 0.61 H new ATOM 0 HG1 THR A 66 4.070 -7.335 8.612 1.00 0.79 H new ATOM 0 HG21 THR A 66 1.940 -6.856 7.967 1.00 0.78 H new ATOM 0 HG22 THR A 66 1.646 -5.356 7.056 1.00 0.78 H new ATOM 0 HG23 THR A 66 2.439 -6.738 6.263 1.00 0.78 H new ATOM 1060 N LEU A 67 2.712 -3.225 5.311 1.00 0.38 N ATOM 1061 CA LEU A 67 1.816 -2.119 5.166 1.00 0.38 C ATOM 1062 C LEU A 67 0.442 -2.694 5.207 1.00 0.37 C ATOM 1063 O LEU A 67 0.156 -3.877 5.032 1.00 0.50 O ATOM 1064 CB LEU A 67 1.997 -1.376 3.831 1.00 0.46 C ATOM 1065 CG LEU A 67 3.280 -0.530 3.764 1.00 0.65 C ATOM 1066 CD1 LEU A 67 4.639 -1.252 3.762 1.00 1.40 C ATOM 1067 CD2 LEU A 67 3.214 0.442 2.575 1.00 1.31 C ATOM 0 H LEU A 67 2.812 -3.779 4.461 1.00 0.38 H new ATOM 0 HA LEU A 67 2.007 -1.395 5.958 1.00 0.38 H new ATOM 0 HB2 LEU A 67 2.009 -2.103 3.019 1.00 0.46 H new ATOM 0 HB3 LEU A 67 1.136 -0.728 3.666 1.00 0.46 H new ATOM 0 HG LEU A 67 3.272 -0.020 4.727 1.00 0.65 H new ATOM 0 HD11 LEU A 67 5.442 -0.516 3.711 1.00 1.40 H new ATOM 0 HD12 LEU A 67 4.741 -1.838 4.675 1.00 1.40 H new ATOM 0 HD13 LEU A 67 4.698 -1.914 2.898 1.00 1.40 H new ATOM 0 HD21 LEU A 67 4.128 1.035 2.539 1.00 1.31 H new ATOM 0 HD22 LEU A 67 3.111 -0.123 1.649 1.00 1.31 H new ATOM 0 HD23 LEU A 67 2.356 1.104 2.694 1.00 1.31 H new ATOM 1079 N HIS A 68 -0.598 -1.857 5.363 1.00 0.35 N ATOM 1080 CA HIS A 68 -1.944 -2.290 5.580 1.00 0.37 C ATOM 1081 C HIS A 68 -2.859 -1.622 4.613 1.00 0.35 C ATOM 1082 O HIS A 68 -2.719 -0.438 4.309 1.00 0.48 O ATOM 1083 CB HIS A 68 -2.297 -1.990 7.046 1.00 0.49 C ATOM 1084 CG HIS A 68 -1.615 -2.911 8.014 1.00 0.75 C ATOM 1085 ND1 HIS A 68 -0.340 -2.677 8.489 1.00 1.35 N ATOM 1086 CD2 HIS A 68 -2.046 -4.098 8.517 1.00 1.48 C ATOM 1087 CE1 HIS A 68 -0.056 -3.787 9.223 1.00 1.41 C ATOM 1088 NE2 HIS A 68 -1.046 -4.658 9.285 1.00 1.51 N ATOM 0 H HIS A 68 -0.499 -0.842 5.337 1.00 0.35 H new ATOM 0 HA HIS A 68 -2.054 -3.361 5.407 1.00 0.37 H new ATOM 0 HB2 HIS A 68 -2.022 -0.961 7.277 1.00 0.49 H new ATOM 0 HB3 HIS A 68 -3.376 -2.068 7.177 1.00 0.49 H new ATOM 0 HD2 HIS A 68 -3.019 -4.534 8.343 1.00 1.48 H new ATOM 0 HE1 HIS A 68 0.895 -3.942 9.711 1.00 1.41 H new ATOM 0 HE2 HIS A 68 -1.067 -5.545 9.788 1.00 1.51 H new ATOM 1096 N LEU A 69 -3.750 -2.404 3.978 1.00 0.36 N ATOM 1097 CA LEU A 69 -4.637 -1.911 2.970 1.00 0.38 C ATOM 1098 C LEU A 69 -6.003 -1.636 3.496 1.00 0.41 C ATOM 1099 O LEU A 69 -6.545 -2.499 4.184 1.00 0.56 O ATOM 1100 CB LEU A 69 -4.795 -3.000 1.897 1.00 0.48 C ATOM 1101 CG LEU A 69 -5.615 -2.583 0.664 1.00 0.56 C ATOM 1102 CD1 LEU A 69 -5.010 -1.334 -0.001 1.00 1.01 C ATOM 1103 CD2 LEU A 69 -5.803 -3.719 -0.355 1.00 1.14 C ATOM 0 H LEU A 69 -3.857 -3.400 4.169 1.00 0.36 H new ATOM 0 HA LEU A 69 -4.210 -0.984 2.586 1.00 0.38 H new ATOM 0 HB2 LEU A 69 -3.804 -3.311 1.567 1.00 0.48 H new ATOM 0 HB3 LEU A 69 -5.267 -3.871 2.351 1.00 0.48 H new ATOM 0 HG LEU A 69 -6.613 -2.337 1.028 1.00 0.56 H new ATOM 0 HD11 LEU A 69 -5.607 -1.059 -0.870 1.00 1.01 H new ATOM 0 HD12 LEU A 69 -5.005 -0.509 0.711 1.00 1.01 H new ATOM 0 HD13 LEU A 69 -3.989 -1.548 -0.316 1.00 1.01 H new ATOM 0 HD21 LEU A 69 -6.390 -3.357 -1.199 1.00 1.14 H new ATOM 0 HD22 LEU A 69 -4.828 -4.056 -0.708 1.00 1.14 H new ATOM 0 HD23 LEU A 69 -6.324 -4.551 0.119 1.00 1.14 H new ATOM 1115 N VAL A 70 -6.631 -0.466 3.277 1.00 0.45 N ATOM 1116 CA VAL A 70 -7.974 -0.211 3.695 1.00 0.56 C ATOM 1117 C VAL A 70 -8.806 0.365 2.601 1.00 0.55 C ATOM 1118 O VAL A 70 -8.432 1.407 2.066 1.00 0.58 O ATOM 1119 CB VAL A 70 -8.096 0.642 4.924 1.00 0.77 C ATOM 1120 CG1 VAL A 70 -9.568 0.666 5.369 1.00 1.23 C ATOM 1121 CG2 VAL A 70 -7.262 0.106 6.100 1.00 0.97 C ATOM 0 H VAL A 70 -6.194 0.321 2.798 1.00 0.45 H new ATOM 0 HA VAL A 70 -8.355 -1.198 3.959 1.00 0.56 H new ATOM 0 HB VAL A 70 -7.728 1.635 4.665 1.00 0.77 H new ATOM 0 HG11 VAL A 70 -9.668 1.283 6.262 1.00 1.23 H new ATOM 0 HG12 VAL A 70 -10.183 1.081 4.570 1.00 1.23 H new ATOM 0 HG13 VAL A 70 -9.898 -0.349 5.591 1.00 1.23 H new ATOM 0 HG21 VAL A 70 -7.387 0.760 6.963 1.00 0.97 H new ATOM 0 HG22 VAL A 70 -7.597 -0.899 6.356 1.00 0.97 H new ATOM 0 HG23 VAL A 70 -6.210 0.076 5.816 1.00 0.97 H new ATOM 1131 N LEU A 71 -9.937 -0.272 2.248 1.00 0.73 N ATOM 1132 CA LEU A 71 -10.722 0.256 1.176 1.00 0.84 C ATOM 1133 C LEU A 71 -11.790 1.238 1.519 1.00 0.85 C ATOM 1134 O LEU A 71 -12.889 0.871 1.931 1.00 1.03 O ATOM 1135 CB LEU A 71 -11.300 -0.940 0.401 1.00 1.26 C ATOM 1136 CG LEU A 71 -10.237 -1.883 -0.187 1.00 1.86 C ATOM 1137 CD1 LEU A 71 -10.736 -2.880 -1.246 1.00 1.95 C ATOM 1138 CD2 LEU A 71 -9.015 -1.166 -0.787 1.00 2.78 C ATOM 0 H LEU A 71 -10.298 -1.120 2.685 1.00 0.73 H new ATOM 0 HA LEU A 71 -10.043 0.867 0.581 1.00 0.84 H new ATOM 0 HB2 LEU A 71 -11.948 -1.511 1.066 1.00 1.26 H new ATOM 0 HB3 LEU A 71 -11.926 -0.566 -0.409 1.00 1.26 H new ATOM 0 HG LEU A 71 -9.952 -2.437 0.708 1.00 1.86 H new ATOM 0 HD11 LEU A 71 -9.903 -3.493 -1.590 1.00 1.95 H new ATOM 0 HD12 LEU A 71 -11.502 -3.521 -0.810 1.00 1.95 H new ATOM 0 HD13 LEU A 71 -11.157 -2.334 -2.090 1.00 1.95 H new ATOM 0 HD21 LEU A 71 -8.316 -1.905 -1.179 1.00 2.78 H new ATOM 0 HD22 LEU A 71 -9.339 -0.509 -1.594 1.00 2.78 H new ATOM 0 HD23 LEU A 71 -8.524 -0.576 -0.014 1.00 2.78 H new ATOM 1150 N ARG A 72 -11.596 2.511 1.131 1.00 0.92 N ATOM 1151 CA ARG A 72 -12.473 3.617 1.361 1.00 1.10 C ATOM 1152 C ARG A 72 -12.792 4.198 0.026 1.00 1.35 C ATOM 1153 O ARG A 72 -12.764 3.541 -1.013 1.00 1.56 O ATOM 1154 CB ARG A 72 -11.801 4.680 2.246 1.00 1.34 C ATOM 1155 CG ARG A 72 -11.420 4.113 3.615 1.00 1.65 C ATOM 1156 CD ARG A 72 -12.606 3.988 4.574 1.00 1.99 C ATOM 1157 NE ARG A 72 -12.109 4.116 5.972 1.00 2.54 N ATOM 1158 CZ ARG A 72 -12.730 3.660 7.099 1.00 2.98 C ATOM 1159 NH1 ARG A 72 -13.974 3.099 7.121 1.00 2.89 N ATOM 1160 NH2 ARG A 72 -12.003 3.649 8.254 1.00 3.75 N ATOM 0 H ARG A 72 -10.760 2.787 0.616 1.00 0.92 H new ATOM 0 HA ARG A 72 -13.373 3.286 1.879 1.00 1.10 H new ATOM 0 HB2 ARG A 72 -10.909 5.059 1.747 1.00 1.34 H new ATOM 0 HB3 ARG A 72 -12.476 5.526 2.377 1.00 1.34 H new ATOM 0 HG2 ARG A 72 -10.967 3.131 3.480 1.00 1.65 H new ATOM 0 HG3 ARG A 72 -10.663 4.754 4.067 1.00 1.65 H new ATOM 0 HD2 ARG A 72 -13.344 4.762 4.364 1.00 1.99 H new ATOM 0 HD3 ARG A 72 -13.103 3.028 4.437 1.00 1.99 H new ATOM 0 HE ARG A 72 -11.216 4.592 6.100 1.00 2.54 H new ATOM 0 HH11 ARG A 72 -14.503 2.998 6.255 1.00 2.89 H new ATOM 0 HH12 ARG A 72 -14.374 2.780 8.003 1.00 2.89 H new ATOM 0 HH21 ARG A 72 -11.036 3.973 8.251 1.00 3.75 H new ATOM 0 HH22 ARG A 72 -12.427 3.316 9.120 1.00 3.75 H new ATOM 1174 N LEU A 73 -13.101 5.506 0.004 1.00 1.54 N ATOM 1175 CA LEU A 73 -13.254 6.340 -1.148 1.00 1.93 C ATOM 1176 C LEU A 73 -12.320 7.498 -1.063 1.00 2.13 C ATOM 1177 O LEU A 73 -11.686 7.698 -0.028 1.00 2.57 O ATOM 1178 CB LEU A 73 -14.664 6.930 -1.320 1.00 2.23 C ATOM 1179 CG LEU A 73 -15.649 5.788 -1.625 1.00 2.50 C ATOM 1180 CD1 LEU A 73 -17.069 6.211 -1.208 1.00 2.79 C ATOM 1181 CD2 LEU A 73 -15.557 5.195 -3.040 1.00 3.14 C ATOM 0 H LEU A 73 -13.257 6.024 0.869 1.00 1.54 H new ATOM 0 HA LEU A 73 -13.047 5.687 -1.996 1.00 1.93 H new ATOM 0 HB2 LEU A 73 -14.966 7.456 -0.414 1.00 2.23 H new ATOM 0 HB3 LEU A 73 -14.671 7.660 -2.130 1.00 2.23 H new ATOM 0 HG LEU A 73 -15.349 4.936 -1.015 1.00 2.50 H new ATOM 0 HD11 LEU A 73 -17.768 5.403 -1.424 1.00 2.79 H new ATOM 0 HD12 LEU A 73 -17.085 6.429 -0.140 1.00 2.79 H new ATOM 0 HD13 LEU A 73 -17.362 7.101 -1.764 1.00 2.79 H new ATOM 0 HD21 LEU A 73 -16.293 4.399 -3.149 1.00 3.14 H new ATOM 0 HD22 LEU A 73 -15.754 5.975 -3.775 1.00 3.14 H new ATOM 0 HD23 LEU A 73 -14.558 4.790 -3.200 1.00 3.14 H new ATOM 1193 N ARG A 74 -12.073 8.258 -2.145 1.00 2.32 N ATOM 1194 CA ARG A 74 -11.176 9.371 -2.177 1.00 2.55 C ATOM 1195 C ARG A 74 -11.427 10.479 -1.212 1.00 2.58 C ATOM 1196 O ARG A 74 -12.533 10.598 -0.684 1.00 3.08 O ATOM 1197 CB ARG A 74 -11.114 9.919 -3.612 1.00 3.29 C ATOM 1198 CG ARG A 74 -12.376 10.503 -4.251 1.00 4.01 C ATOM 1199 CD ARG A 74 -12.172 10.966 -5.695 1.00 4.67 C ATOM 1200 NE ARG A 74 -11.620 9.889 -6.564 1.00 5.36 N ATOM 1201 CZ ARG A 74 -11.597 9.900 -7.929 1.00 6.04 C ATOM 1202 NH1 ARG A 74 -11.856 11.056 -8.608 1.00 6.20 N ATOM 1203 NH2 ARG A 74 -11.363 8.761 -8.645 1.00 6.80 N ATOM 0 H ARG A 74 -12.523 8.087 -3.044 1.00 2.32 H new ATOM 0 HA ARG A 74 -10.221 8.965 -1.844 1.00 2.55 H new ATOM 0 HB2 ARG A 74 -10.349 10.695 -3.633 1.00 3.29 H new ATOM 0 HB3 ARG A 74 -10.766 9.111 -4.255 1.00 3.29 H new ATOM 0 HG2 ARG A 74 -13.166 9.753 -4.227 1.00 4.01 H new ATOM 0 HG3 ARG A 74 -12.719 11.347 -3.653 1.00 4.01 H new ATOM 0 HD2 ARG A 74 -13.124 11.306 -6.103 1.00 4.67 H new ATOM 0 HD3 ARG A 74 -11.496 11.821 -5.707 1.00 4.67 H new ATOM 0 HE ARG A 74 -11.225 9.072 -6.098 1.00 5.36 H new ATOM 0 HH11 ARG A 74 -12.067 11.912 -8.095 1.00 6.20 H new ATOM 0 HH12 ARG A 74 -11.839 11.063 -9.628 1.00 6.20 H new ATOM 0 HH21 ARG A 74 -11.201 7.878 -8.160 1.00 6.80 H new ATOM 0 HH22 ARG A 74 -11.350 8.793 -9.664 1.00 6.80 H new ATOM 1217 N GLY A 75 -10.383 11.252 -0.864 1.00 2.73 N ATOM 1218 CA GLY A 75 -10.521 12.009 0.341 1.00 3.22 C ATOM 1219 C GLY A 75 -9.300 12.416 1.090 1.00 3.16 C ATOM 1220 O GLY A 75 -9.402 13.267 1.973 1.00 3.57 O ATOM 0 H GLY A 75 -9.505 11.352 -1.373 1.00 2.73 H new ATOM 0 HA2 GLY A 75 -11.073 12.917 0.096 1.00 3.22 H new ATOM 0 HA3 GLY A 75 -11.145 11.430 1.022 1.00 3.22 H new ATOM 1224 N GLY A 76 -8.185 11.710 0.834 1.00 3.14 N ATOM 1225 CA GLY A 76 -6.895 11.830 1.442 1.00 3.37 C ATOM 1226 C GLY A 76 -6.098 12.540 0.355 1.00 3.48 C ATOM 1227 O GLY A 76 -5.891 11.894 -0.707 1.00 3.87 O ATOM 1228 OXT GLY A 76 -5.677 13.718 0.508 1.00 3.70 O ATOM 0 H GLY A 76 -8.190 10.977 0.125 1.00 3.14 H new ATOM 0 HA2 GLY A 76 -6.931 12.408 2.365 1.00 3.37 H new ATOM 0 HA3 GLY A 76 -6.469 10.858 1.691 1.00 3.37 H new TER 1232 GLY A 76