USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=18 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 22 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 25 ASN : amide:sc= 0.0824 K(o=0.082,f=-2.1!) USER MOD Set 2.1: A 7 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 9 THR OG1 : rot -92:sc= 0.0817 USER MOD Single : A 1 MET CE :methyl 177:sc= 0 (180deg=-0.0337) USER MOD Single : A 1 MET N :NH3+ 148:sc= 1.29 (180deg=1.08) USER MOD Single : A 2 GLN : amide:sc= 0 K(o=0,f=-1.7) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 167:sc= 1.2 (180deg=0.764) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.126 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 163:sc= 1.28 (180deg=1.03) USER MOD Single : A 29 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0101) USER MOD Single : A 31 GLN : amide:sc= -0.424 X(o=-0.42,f=-0.91) USER MOD Single : A 33 LYS NZ :NH3+ -172:sc= -0.005 (180deg=-0.0632) USER MOD Single : A 40 GLN : amide:sc= 0 K(o=0,f=-0.65) USER MOD Single : A 41 GLN : amide:sc= 0.0306 K(o=0.031,f=-3.7!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc=-0.00111 X(o=-0.0011,f=-0.39) USER MOD Single : A 55 THR OG1 : rot -52:sc= 0.88 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 50:sc= 0.762 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 K(o=0,f=-0.63) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= 0.00302 X(o=0.003,f=-0.14) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.459 -6.862 -4.624 1.00 9.67 N ATOM 2 CA MET A 1 11.412 -7.352 -3.267 1.00 10.38 C ATOM 3 C MET A 1 9.980 -7.596 -2.824 1.00 9.62 C ATOM 4 O MET A 1 9.057 -7.127 -3.468 1.00 9.62 O ATOM 5 CB MET A 1 12.194 -6.465 -2.283 1.00 13.77 C ATOM 6 CG MET A 1 11.742 -5.022 -2.143 1.00 16.29 C ATOM 7 SD MET A 1 10.438 -4.811 -0.929 1.00 17.17 S ATOM 8 CE MET A 1 10.587 -3.055 -0.979 1.00 16.11 C ATOM 0 H1 MET A 1 12.271 -6.222 -4.734 1.00 9.67 H new ATOM 0 H2 MET A 1 11.559 -7.663 -5.279 1.00 9.67 H new ATOM 0 H3 MET A 1 10.581 -6.347 -4.838 1.00 9.67 H new ATOM 0 HA MET A 1 11.924 -8.314 -3.256 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.149 -6.931 -1.299 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.241 -6.464 -2.587 1.00 13.77 H new ATOM 0 HG2 MET A 1 12.596 -4.405 -1.862 1.00 16.29 H new ATOM 0 HG3 MET A 1 11.392 -4.661 -3.110 1.00 16.29 H new ATOM 0 HE1 MET A 1 9.832 -2.607 -0.333 1.00 16.11 H new ATOM 0 HE2 MET A 1 11.579 -2.764 -0.633 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.442 -2.707 -2.002 1.00 16.11 H new ATOM 20 N GLN A 2 9.814 -8.291 -1.667 1.00 9.27 N ATOM 21 CA GLN A 2 8.517 -8.734 -1.204 1.00 9.07 C ATOM 22 C GLN A 2 7.920 -7.859 -0.071 1.00 8.72 C ATOM 23 O GLN A 2 8.670 -7.609 0.886 1.00 8.22 O ATOM 24 CB GLN A 2 8.742 -10.101 -0.582 1.00 14.46 C ATOM 25 CG GLN A 2 7.512 -10.837 0.027 1.00 17.01 C ATOM 26 CD GLN A 2 7.863 -12.303 0.478 1.00 20.10 C ATOM 27 OE1 GLN A 2 7.212 -13.245 0.091 1.00 21.89 O ATOM 28 NE2 GLN A 2 8.906 -12.521 1.287 1.00 19.49 N ATOM 0 H GLN A 2 10.584 -8.547 -1.049 1.00 9.27 H new ATOM 0 HA GLN A 2 7.834 -8.703 -2.053 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.175 -10.748 -1.345 1.00 14.46 H new ATOM 0 HB3 GLN A 2 9.489 -9.992 0.204 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.141 -10.274 0.883 1.00 17.01 H new ATOM 0 HG3 GLN A 2 6.708 -10.867 -0.708 1.00 17.01 H new ATOM 0 HE21 GLN A 2 9.465 -11.736 1.622 1.00 19.49 H new ATOM 0 HE22 GLN A 2 9.143 -13.472 1.569 1.00 19.49 H new ATOM 37 N ILE A 3 6.681 -7.334 -0.172 1.00 5.87 N ATOM 38 CA ILE A 3 6.081 -6.588 0.952 1.00 5.07 C ATOM 39 C ILE A 3 4.780 -7.220 1.297 1.00 4.01 C ATOM 40 O ILE A 3 4.129 -7.791 0.419 1.00 4.61 O ATOM 41 CB ILE A 3 5.927 -5.075 0.738 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.081 -4.813 -0.494 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.361 -4.446 0.749 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.453 -3.411 -0.541 1.00 10.83 C ATOM 0 H ILE A 3 6.089 -7.410 -0.999 1.00 5.87 H new ATOM 0 HA ILE A 3 6.786 -6.656 1.781 1.00 5.07 H new ATOM 0 HB ILE A 3 5.376 -4.581 1.538 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.699 -4.952 -1.381 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.286 -5.557 -0.540 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.287 -3.369 0.599 1.00 5.58 H new ATOM 0 HG22 ILE A 3 7.839 -4.647 1.708 1.00 5.58 H new ATOM 0 HG23 ILE A 3 7.956 -4.884 -0.052 1.00 5.58 H new ATOM 0 HD11 ILE A 3 3.865 -3.306 -1.453 1.00 10.83 H new ATOM 0 HD12 ILE A 3 3.807 -3.273 0.326 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.242 -2.659 -0.529 1.00 10.83 H new ATOM 56 N PHE A 4 4.363 -7.149 2.561 1.00 4.55 N ATOM 57 CA PHE A 4 3.171 -7.741 3.018 1.00 4.68 C ATOM 58 C PHE A 4 2.196 -6.630 3.286 1.00 5.30 C ATOM 59 O PHE A 4 2.561 -5.661 3.954 1.00 5.58 O ATOM 60 CB PHE A 4 3.333 -8.603 4.313 1.00 4.83 C ATOM 61 CG PHE A 4 4.368 -9.634 4.058 1.00 7.97 C ATOM 62 CD1 PHE A 4 3.988 -10.794 3.366 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.714 -9.547 4.484 1.00 8.34 C ATOM 64 CE1 PHE A 4 4.788 -11.935 3.202 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.589 -10.630 4.247 1.00 10.61 C ATOM 66 CZ PHE A 4 6.084 -11.843 3.723 1.00 8.90 C ATOM 0 H PHE A 4 4.880 -6.658 3.290 1.00 4.55 H new ATOM 0 HA PHE A 4 2.829 -8.431 2.246 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.623 -7.974 5.155 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.386 -9.073 4.578 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.002 -10.810 2.925 1.00 6.69 H new ATOM 0 HD2 PHE A 4 6.070 -8.660 4.986 1.00 8.34 H new ATOM 0 HE1 PHE A 4 4.428 -12.825 2.707 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.642 -10.532 4.466 1.00 10.61 H new ATOM 0 HZ PHE A 4 6.714 -12.720 3.725 1.00 8.90 H new ATOM 76 N VAL A 5 0.919 -6.682 2.864 1.00 4.44 N ATOM 77 CA VAL A 5 0.001 -5.559 3.080 1.00 3.87 C ATOM 78 C VAL A 5 -1.124 -6.154 3.875 1.00 4.93 C ATOM 79 O VAL A 5 -1.807 -7.117 3.438 1.00 6.84 O ATOM 80 CB VAL A 5 -0.496 -4.890 1.797 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.714 -3.971 2.090 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.726 -4.126 1.212 1.00 9.13 C ATOM 0 H VAL A 5 0.508 -7.479 2.379 1.00 4.44 H new ATOM 0 HA VAL A 5 0.507 -4.742 3.594 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.862 -5.613 1.068 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -2.050 -3.506 1.163 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.524 -4.565 2.513 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.423 -3.197 2.800 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.434 -3.624 0.289 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.072 -3.386 1.934 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.530 -4.832 1.002 1.00 9.13 H new ATOM 92 N LYS A 6 -1.275 -5.764 5.118 1.00 6.04 N ATOM 93 CA LYS A 6 -2.117 -6.408 6.068 1.00 6.12 C ATOM 94 C LYS A 6 -3.270 -5.506 6.505 1.00 6.57 C ATOM 95 O LYS A 6 -3.065 -4.329 6.812 1.00 5.76 O ATOM 96 CB LYS A 6 -1.278 -6.685 7.352 1.00 7.45 C ATOM 97 CG LYS A 6 -1.907 -7.778 8.291 1.00 11.12 C ATOM 98 CD LYS A 6 -0.893 -8.411 9.341 1.00 14.54 C ATOM 99 CE LYS A 6 -1.597 -9.553 10.151 1.00 18.84 C ATOM 100 NZ LYS A 6 -0.473 -10.268 10.857 1.00 20.55 N ATOM 0 H LYS A 6 -0.789 -4.953 5.500 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.510 -7.313 5.605 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.276 -7.001 7.060 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -1.169 -5.756 7.912 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -2.742 -7.335 8.834 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -2.316 -8.577 7.673 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -0.021 -8.808 8.822 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -0.535 -7.639 10.022 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -2.318 -9.148 10.862 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -2.144 -10.227 9.492 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -0.860 -11.050 11.423 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 0.193 -10.647 10.154 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 0.024 -9.601 11.481 1.00 20.55 H new ATOM 114 N THR A 7 -4.500 -6.074 6.516 1.00 7.41 N ATOM 115 CA THR A 7 -5.668 -5.345 6.978 1.00 7.48 C ATOM 116 C THR A 7 -5.799 -5.194 8.478 1.00 8.75 C ATOM 117 O THR A 7 -5.209 -5.902 9.285 1.00 8.58 O ATOM 118 CB THR A 7 -7.058 -5.935 6.462 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.276 -7.285 6.793 1.00 11.78 O ATOM 120 CG2 THR A 7 -7.093 -5.860 4.943 1.00 9.17 C ATOM 0 H THR A 7 -4.691 -7.028 6.209 1.00 7.41 H new ATOM 0 HA THR A 7 -5.474 -4.368 6.535 1.00 7.48 H new ATOM 0 HB THR A 7 -7.827 -5.336 6.950 1.00 9.61 H new ATOM 0 HG1 THR A 7 -8.146 -7.571 6.445 1.00 11.78 H new ATOM 0 HG21 THR A 7 -8.040 -6.261 4.581 1.00 9.17 H new ATOM 0 HG22 THR A 7 -6.995 -4.821 4.628 1.00 9.17 H new ATOM 0 HG23 THR A 7 -6.270 -6.444 4.531 1.00 9.17 H new ATOM 128 N LEU A 8 -6.743 -4.271 8.842 1.00 9.84 N ATOM 129 CA LEU A 8 -7.213 -4.197 10.228 1.00 14.15 C ATOM 130 C LEU A 8 -7.919 -5.459 10.649 1.00 17.37 C ATOM 131 O LEU A 8 -7.702 -5.920 11.778 1.00 17.01 O ATOM 132 CB LEU A 8 -8.006 -2.882 10.543 1.00 16.63 C ATOM 133 CG LEU A 8 -7.440 -1.541 10.094 1.00 18.88 C ATOM 134 CD1 LEU A 8 -8.323 -0.439 10.684 1.00 19.31 C ATOM 135 CD2 LEU A 8 -5.988 -1.304 10.555 1.00 18.59 C ATOM 0 H LEU A 8 -7.170 -3.598 8.206 1.00 9.84 H new ATOM 0 HA LEU A 8 -6.327 -4.130 10.859 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -8.997 -2.984 10.100 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -8.143 -2.834 11.623 1.00 16.63 H new ATOM 0 HG LEU A 8 -7.432 -1.534 9.004 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -7.941 0.535 10.379 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -9.344 -0.558 10.322 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -8.313 -0.508 11.772 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -5.648 -0.331 10.201 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -5.943 -1.330 11.644 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -5.345 -2.084 10.147 1.00 18.59 H new ATOM 147 N THR A 9 -8.771 -6.052 9.728 1.00 18.33 N ATOM 148 CA THR A 9 -9.408 -7.288 9.921 1.00 19.24 C ATOM 149 C THR A 9 -8.621 -8.543 9.586 1.00 19.48 C ATOM 150 O THR A 9 -9.198 -9.632 9.470 1.00 23.14 O ATOM 151 CB THR A 9 -10.742 -7.263 9.122 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.519 -6.749 7.794 1.00 20.24 O ATOM 153 CG2 THR A 9 -11.693 -6.335 9.893 1.00 19.70 C ATOM 0 H THR A 9 -8.996 -5.621 8.831 1.00 18.33 H new ATOM 0 HA THR A 9 -9.549 -7.375 10.998 1.00 19.24 H new ATOM 0 HB THR A 9 -11.159 -8.265 9.022 1.00 18.97 H new ATOM 0 HG1 THR A 9 -10.667 -5.780 7.789 1.00 20.24 H new ATOM 0 HG21 THR A 9 -12.650 -6.281 9.373 1.00 19.70 H new ATOM 0 HG22 THR A 9 -11.848 -6.727 10.898 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.257 -5.338 9.955 1.00 19.70 H new ATOM 161 N GLY A 10 -7.284 -8.380 9.618 1.00 19.43 N ATOM 162 CA GLY A 10 -6.293 -9.351 10.049 1.00 18.74 C ATOM 163 C GLY A 10 -5.742 -10.220 8.961 1.00 17.62 C ATOM 164 O GLY A 10 -4.834 -11.037 9.262 1.00 19.74 O ATOM 0 H GLY A 10 -6.852 -7.505 9.321 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -5.467 -8.819 10.522 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -6.739 -9.989 10.812 1.00 18.74 H new ATOM 168 N LYS A 11 -6.302 -10.096 7.695 1.00 13.56 N ATOM 169 CA LYS A 11 -5.716 -10.690 6.501 1.00 11.91 C ATOM 170 C LYS A 11 -4.405 -10.064 5.906 1.00 10.18 C ATOM 171 O LYS A 11 -4.227 -8.837 5.895 1.00 9.10 O ATOM 172 CB LYS A 11 -6.773 -10.655 5.399 1.00 13.43 C ATOM 173 CG LYS A 11 -6.532 -11.506 4.169 1.00 16.69 C ATOM 174 CD LYS A 11 -7.509 -11.224 2.988 1.00 17.92 C ATOM 175 CE LYS A 11 -7.173 -12.081 1.771 1.00 20.81 C ATOM 176 NZ LYS A 11 -7.928 -11.805 0.585 1.00 21.93 N ATOM 0 H LYS A 11 -7.163 -9.580 7.515 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.407 -11.680 6.836 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.724 -10.958 5.836 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.886 -9.620 5.075 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.510 -11.345 3.825 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -6.612 -12.557 4.448 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -8.533 -11.424 3.305 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.460 -10.169 2.717 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -6.115 -11.955 1.543 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -7.319 -13.128 2.036 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -7.482 -12.276 -0.228 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -8.899 -12.160 0.701 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -7.952 -10.778 0.420 1.00 21.93 H new ATOM 190 N THR A 12 -3.537 -10.935 5.448 1.00 9.63 N ATOM 191 CA THR A 12 -2.164 -10.544 5.120 1.00 9.85 C ATOM 192 C THR A 12 -1.905 -10.978 3.717 1.00 11.66 C ATOM 193 O THR A 12 -1.869 -12.180 3.475 1.00 12.33 O ATOM 194 CB THR A 12 -1.053 -11.210 5.936 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.336 -11.068 7.334 1.00 10.91 O ATOM 196 CG2 THR A 12 0.286 -10.563 5.590 1.00 9.63 C ATOM 0 H THR A 12 -3.746 -11.921 5.290 1.00 9.63 H new ATOM 0 HA THR A 12 -2.123 -9.473 5.318 1.00 9.85 H new ATOM 0 HB THR A 12 -1.002 -12.272 5.697 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.626 -11.496 7.857 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.079 -11.035 6.170 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.488 -10.691 4.527 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.248 -9.500 5.826 1.00 9.63 H new ATOM 204 N ILE A 13 -1.677 -10.092 2.729 1.00 10.42 N ATOM 205 CA ILE A 13 -1.435 -10.424 1.301 1.00 11.84 C ATOM 206 C ILE A 13 0.048 -10.156 0.958 1.00 10.55 C ATOM 207 O ILE A 13 0.699 -9.295 1.547 1.00 11.92 O ATOM 208 CB ILE A 13 -2.374 -9.702 0.305 1.00 14.86 C ATOM 209 CG1 ILE A 13 -2.189 -8.236 0.347 1.00 14.87 C ATOM 210 CG2 ILE A 13 -3.789 -10.139 0.606 1.00 17.08 C ATOM 211 CD1 ILE A 13 -3.073 -7.502 -0.690 1.00 16.46 C ATOM 0 H ILE A 13 -1.654 -9.087 2.904 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.668 -11.482 1.184 1.00 11.84 H new ATOM 0 HB ILE A 13 -2.133 -9.980 -0.721 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -2.426 -7.871 1.346 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -1.142 -7.999 0.161 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -4.476 -9.646 -0.081 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -3.869 -11.219 0.486 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -4.044 -9.867 1.631 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -2.901 -6.428 -0.620 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -2.819 -7.845 -1.693 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.123 -7.715 -0.489 1.00 16.46 H new ATOM 223 N THR A 14 0.639 -10.972 0.046 1.00 9.39 N ATOM 224 CA THR A 14 2.067 -10.918 -0.316 1.00 9.63 C ATOM 225 C THR A 14 2.207 -10.347 -1.712 1.00 11.20 C ATOM 226 O THR A 14 1.628 -10.843 -2.680 1.00 11.63 O ATOM 227 CB THR A 14 2.657 -12.316 -0.358 1.00 10.38 C ATOM 228 OG1 THR A 14 2.428 -13.083 0.826 1.00 16.30 O ATOM 229 CG2 THR A 14 4.217 -12.274 -0.482 1.00 11.66 C ATOM 0 H THR A 14 0.124 -11.692 -0.461 1.00 9.39 H new ATOM 0 HA THR A 14 2.581 -10.306 0.426 1.00 9.63 H new ATOM 0 HB THR A 14 2.162 -12.770 -1.217 1.00 10.38 H new ATOM 0 HG1 THR A 14 2.834 -13.969 0.725 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.607 -13.291 -0.509 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.495 -11.754 -1.399 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.636 -11.748 0.376 1.00 11.66 H new ATOM 237 N LEU A 15 2.944 -9.211 -1.874 1.00 8.29 N ATOM 238 CA LEU A 15 3.076 -8.477 -3.175 1.00 9.03 C ATOM 239 C LEU A 15 4.478 -8.356 -3.616 1.00 8.59 C ATOM 240 O LEU A 15 5.418 -8.547 -2.859 1.00 7.79 O ATOM 241 CB LEU A 15 2.389 -7.062 -3.149 1.00 11.08 C ATOM 242 CG LEU A 15 1.008 -6.793 -2.417 1.00 15.79 C ATOM 243 CD1 LEU A 15 0.796 -5.306 -2.139 1.00 15.88 C ATOM 244 CD2 LEU A 15 -0.171 -7.433 -3.177 1.00 15.27 C ATOM 0 H LEU A 15 3.463 -8.777 -1.111 1.00 8.29 H new ATOM 0 HA LEU A 15 2.545 -9.090 -3.904 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.112 -6.374 -2.711 1.00 11.08 H new ATOM 0 HB3 LEU A 15 2.253 -6.763 -4.188 1.00 11.08 H new ATOM 0 HG LEU A 15 1.049 -7.283 -1.444 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.161 -5.163 -1.637 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.599 -4.937 -1.502 1.00 15.88 H new ATOM 0 HD13 LEU A 15 0.798 -4.756 -3.080 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -1.101 -7.228 -2.646 1.00 15.27 H new ATOM 0 HD22 LEU A 15 -0.227 -7.014 -4.182 1.00 15.27 H new ATOM 0 HD23 LEU A 15 -0.020 -8.511 -3.242 1.00 15.27 H new ATOM 256 N GLU A 16 4.696 -8.058 -4.927 1.00 11.04 N ATOM 257 CA GLU A 16 5.963 -7.932 -5.539 1.00 11.50 C ATOM 258 C GLU A 16 6.181 -6.567 -6.008 1.00 10.13 C ATOM 259 O GLU A 16 5.531 -6.073 -6.952 1.00 9.83 O ATOM 260 CB GLU A 16 6.238 -8.910 -6.724 1.00 17.22 C ATOM 261 CG GLU A 16 7.658 -8.937 -7.251 1.00 23.33 C ATOM 262 CD GLU A 16 7.720 -9.494 -8.634 1.00 26.99 C ATOM 263 OE1 GLU A 16 7.801 -10.722 -8.839 1.00 28.86 O ATOM 264 OE2 GLU A 16 7.642 -8.728 -9.649 1.00 28.90 O ATOM 0 H GLU A 16 3.928 -7.900 -5.580 1.00 11.04 H new ATOM 0 HA GLU A 16 6.662 -8.200 -4.747 1.00 11.50 H new ATOM 0 HB2 GLU A 16 5.971 -9.918 -6.406 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.572 -8.648 -7.546 1.00 17.22 H new ATOM 0 HG2 GLU A 16 8.068 -7.927 -7.246 1.00 23.33 H new ATOM 0 HG3 GLU A 16 8.281 -9.537 -6.588 1.00 23.33 H new ATOM 271 N VAL A 17 7.087 -5.829 -5.299 1.00 8.99 N ATOM 272 CA VAL A 17 7.444 -4.458 -5.556 1.00 8.85 C ATOM 273 C VAL A 17 8.950 -4.248 -5.733 1.00 8.04 C ATOM 274 O VAL A 17 9.806 -4.751 -5.045 1.00 8.99 O ATOM 275 CB VAL A 17 6.962 -3.571 -4.373 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.441 -3.565 -4.224 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.574 -4.026 -3.012 1.00 10.54 C ATOM 0 H VAL A 17 7.593 -6.220 -4.504 1.00 8.99 H new ATOM 0 HA VAL A 17 6.960 -4.180 -6.492 1.00 8.85 H new ATOM 0 HB VAL A 17 7.305 -2.566 -4.618 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.160 -2.930 -3.383 1.00 12.05 H new ATOM 0 HG12 VAL A 17 4.987 -3.180 -5.137 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.089 -4.581 -4.045 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.210 -3.378 -2.215 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.280 -5.055 -2.807 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.661 -3.963 -3.063 1.00 10.54 H new ATOM 287 N GLU A 18 9.224 -3.405 -6.742 1.00 7.29 N ATOM 288 CA GLU A 18 10.541 -2.907 -6.857 1.00 7.08 C ATOM 289 C GLU A 18 10.629 -1.639 -6.034 1.00 6.45 C ATOM 290 O GLU A 18 9.586 -1.059 -5.818 1.00 5.28 O ATOM 291 CB GLU A 18 11.035 -2.496 -8.292 1.00 10.28 C ATOM 292 CG GLU A 18 10.898 -3.733 -9.279 1.00 12.65 C ATOM 293 CD GLU A 18 11.738 -4.956 -8.891 1.00 14.15 C ATOM 294 OE1 GLU A 18 12.883 -4.850 -8.439 1.00 14.33 O ATOM 295 OE2 GLU A 18 11.205 -6.062 -9.099 1.00 18.17 O ATOM 0 H GLU A 18 8.560 -3.084 -7.447 1.00 7.29 H new ATOM 0 HA GLU A 18 11.166 -3.740 -6.536 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.448 -1.656 -8.663 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.073 -2.165 -8.249 1.00 10.28 H new ATOM 0 HG2 GLU A 18 9.850 -4.029 -9.326 1.00 12.65 H new ATOM 0 HG3 GLU A 18 11.185 -3.415 -10.281 1.00 12.65 H new ATOM 302 N PRO A 19 11.727 -1.152 -5.503 1.00 7.24 N ATOM 303 CA PRO A 19 11.715 -0.017 -4.558 1.00 7.07 C ATOM 304 C PRO A 19 11.505 1.283 -5.253 1.00 6.65 C ATOM 305 O PRO A 19 11.288 2.287 -4.580 1.00 6.37 O ATOM 306 CB PRO A 19 13.098 -0.056 -3.872 1.00 7.61 C ATOM 307 CG PRO A 19 13.523 -1.570 -3.910 1.00 8.16 C ATOM 308 CD PRO A 19 12.896 -2.065 -5.268 1.00 7.49 C ATOM 0 HA PRO A 19 10.895 -0.102 -3.845 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.818 0.570 -4.398 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.042 0.314 -2.848 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.607 -1.688 -3.896 1.00 8.16 H new ATOM 0 HG3 PRO A 19 13.131 -2.123 -3.056 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.617 -2.003 -6.083 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.579 -3.106 -5.202 1.00 7.49 H new ATOM 316 N SER A 20 11.597 1.371 -6.579 1.00 6.80 N ATOM 317 CA SER A 20 11.260 2.420 -7.516 1.00 6.28 C ATOM 318 C SER A 20 9.823 2.524 -8.023 1.00 8.45 C ATOM 319 O SER A 20 9.463 3.450 -8.763 1.00 7.26 O ATOM 320 CB SER A 20 12.178 2.223 -8.802 1.00 8.57 C ATOM 321 OG SER A 20 11.776 1.091 -9.648 1.00 11.13 O ATOM 0 H SER A 20 11.972 0.572 -7.091 1.00 6.80 H new ATOM 0 HA SER A 20 11.414 3.333 -6.941 1.00 6.28 H new ATOM 0 HB2 SER A 20 12.155 3.136 -9.397 1.00 8.57 H new ATOM 0 HB3 SER A 20 13.210 2.077 -8.482 1.00 8.57 H new ATOM 0 HG SER A 20 12.378 1.028 -10.418 1.00 11.13 H new ATOM 327 N ASP A 21 8.968 1.554 -7.531 1.00 7.50 N ATOM 328 CA ASP A 21 7.596 1.629 -7.750 1.00 7.70 C ATOM 329 C ASP A 21 7.034 2.694 -6.880 1.00 7.08 C ATOM 330 O ASP A 21 7.574 2.904 -5.766 1.00 8.11 O ATOM 331 CB ASP A 21 6.952 0.328 -7.347 1.00 11.00 C ATOM 332 CG ASP A 21 7.206 -0.723 -8.280 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.196 -0.471 -9.540 1.00 18.03 O ATOM 334 OD2 ASP A 21 7.224 -1.955 -7.854 1.00 14.36 O ATOM 0 H ASP A 21 9.270 0.743 -6.992 1.00 7.50 H new ATOM 0 HA ASP A 21 7.408 1.838 -8.803 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.321 0.033 -6.364 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.876 0.473 -7.253 1.00 11.00 H new ATOM 339 N THR A 22 5.972 3.448 -7.341 1.00 5.37 N ATOM 340 CA THR A 22 5.272 4.364 -6.484 1.00 6.01 C ATOM 341 C THR A 22 4.225 3.744 -5.633 1.00 8.01 C ATOM 342 O THR A 22 3.834 2.589 -5.803 1.00 8.11 O ATOM 343 CB THR A 22 4.623 5.543 -7.169 1.00 8.92 C ATOM 344 OG1 THR A 22 3.866 5.093 -8.285 1.00 10.22 O ATOM 345 CG2 THR A 22 5.760 6.432 -7.711 1.00 9.65 C ATOM 0 H THR A 22 5.618 3.410 -8.297 1.00 5.37 H new ATOM 0 HA THR A 22 6.103 4.716 -5.872 1.00 6.01 H new ATOM 0 HB THR A 22 3.975 6.074 -6.472 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.445 5.861 -8.726 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.335 7.299 -8.216 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.387 6.765 -6.884 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.363 5.861 -8.417 1.00 9.65 H new ATOM 353 N ILE A 23 3.785 4.492 -4.666 1.00 8.32 N ATOM 354 CA ILE A 23 2.690 4.157 -3.782 1.00 9.92 C ATOM 355 C ILE A 23 1.422 3.787 -4.628 1.00 10.01 C ATOM 356 O ILE A 23 0.760 2.768 -4.454 1.00 8.71 O ATOM 357 CB ILE A 23 2.467 5.297 -2.747 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.727 5.396 -1.830 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.062 5.164 -2.127 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.139 4.107 -1.117 1.00 12.30 C ATOM 0 H ILE A 23 4.196 5.401 -4.455 1.00 8.32 H new ATOM 0 HA ILE A 23 2.927 3.271 -3.192 1.00 9.92 H new ATOM 0 HB ILE A 23 2.416 6.298 -3.176 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.567 5.738 -2.435 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.545 6.162 -1.077 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.907 5.963 -1.402 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.310 5.235 -2.912 1.00 10.90 H new ATOM 0 HG23 ILE A 23 0.975 4.199 -1.627 1.00 10.90 H new ATOM 0 HD11 ILE A 23 5.024 4.294 -0.509 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.324 3.769 -0.477 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.362 3.338 -1.856 1.00 12.30 H new ATOM 372 N GLU A 24 1.211 4.644 -5.708 1.00 9.54 N ATOM 373 CA GLU A 24 0.138 4.466 -6.719 1.00 11.81 C ATOM 374 C GLU A 24 0.170 3.096 -7.388 1.00 11.14 C ATOM 375 O GLU A 24 -0.863 2.537 -7.733 1.00 10.62 O ATOM 376 CB GLU A 24 0.125 5.664 -7.694 1.00 19.24 C ATOM 377 CG GLU A 24 -0.973 5.688 -8.693 1.00 27.76 C ATOM 378 CD GLU A 24 -0.851 6.764 -9.740 1.00 32.92 C ATOM 379 OE1 GLU A 24 0.185 6.838 -10.453 1.00 34.80 O ATOM 380 OE2 GLU A 24 -1.792 7.619 -9.846 1.00 36.51 O ATOM 0 H GLU A 24 1.791 5.466 -5.879 1.00 9.54 H new ATOM 0 HA GLU A 24 -0.825 4.470 -6.209 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.074 6.582 -7.108 1.00 19.24 H new ATOM 0 HB3 GLU A 24 1.075 5.680 -8.229 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -1.014 4.719 -9.191 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -1.920 5.817 -8.168 1.00 27.76 H new ATOM 387 N ASN A 25 1.343 2.548 -7.605 1.00 9.43 N ATOM 388 CA ASN A 25 1.544 1.267 -8.275 1.00 10.96 C ATOM 389 C ASN A 25 1.210 0.107 -7.329 1.00 9.68 C ATOM 390 O ASN A 25 0.677 -0.954 -7.657 1.00 9.33 O ATOM 391 CB ASN A 25 2.980 1.008 -8.785 1.00 16.78 C ATOM 392 CG ASN A 25 3.533 2.092 -9.720 1.00 22.31 C ATOM 393 OD1 ASN A 25 4.754 2.260 -9.712 1.00 25.66 O ATOM 394 ND2 ASN A 25 2.654 2.792 -10.477 1.00 24.70 N ATOM 0 H ASN A 25 2.216 2.988 -7.314 1.00 9.43 H new ATOM 0 HA ASN A 25 0.880 1.321 -9.138 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.645 0.914 -7.926 1.00 16.78 H new ATOM 0 HB3 ASN A 25 2.998 0.052 -9.308 1.00 16.78 H new ATOM 0 HD21 ASN A 25 2.990 3.524 -11.103 1.00 24.70 H new ATOM 0 HD22 ASN A 25 1.656 2.587 -10.421 1.00 24.70 H new ATOM 401 N VAL A 26 1.658 0.176 -6.024 1.00 6.52 N ATOM 402 CA VAL A 26 1.259 -0.834 -5.027 1.00 5.53 C ATOM 403 C VAL A 26 -0.236 -0.953 -4.950 1.00 4.42 C ATOM 404 O VAL A 26 -0.817 -2.059 -5.048 1.00 3.40 O ATOM 405 CB VAL A 26 1.814 -0.496 -3.654 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.525 -1.525 -2.591 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.316 -0.065 -3.803 1.00 8.12 C ATOM 0 H VAL A 26 2.276 0.905 -5.667 1.00 6.52 H new ATOM 0 HA VAL A 26 1.674 -1.789 -5.349 1.00 5.53 H new ATOM 0 HB VAL A 26 1.271 0.361 -3.255 1.00 3.86 H new ATOM 0 HG11 VAL A 26 1.958 -1.202 -1.644 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.447 -1.638 -2.477 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.961 -2.481 -2.882 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.723 0.180 -2.822 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.888 -0.884 -4.239 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.381 0.809 -4.451 1.00 8.12 H new ATOM 417 N LYS A 27 -1.018 0.158 -4.937 1.00 2.64 N ATOM 418 CA LYS A 27 -2.436 0.196 -5.123 1.00 4.14 C ATOM 419 C LYS A 27 -3.038 -0.418 -6.368 1.00 5.58 C ATOM 420 O LYS A 27 -4.070 -1.103 -6.271 1.00 4.11 O ATOM 421 CB LYS A 27 -3.035 1.607 -4.958 1.00 3.97 C ATOM 422 CG LYS A 27 -2.781 2.219 -3.558 1.00 7.45 C ATOM 423 CD LYS A 27 -3.315 3.652 -3.405 1.00 9.02 C ATOM 424 CE LYS A 27 -2.913 4.317 -2.109 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.581 5.665 -2.056 1.00 15.47 N ATOM 0 H LYS A 27 -0.624 1.087 -4.786 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.720 -0.473 -4.311 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.612 2.265 -5.717 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.109 1.562 -5.138 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.247 1.585 -2.804 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.709 2.217 -3.359 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -2.955 4.255 -4.239 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.403 3.633 -3.471 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -3.215 3.707 -1.257 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -1.830 4.425 -2.055 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.566 6.022 -1.079 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.073 6.329 -2.675 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.566 5.577 -2.377 1.00 15.47 H new ATOM 439 N ALA A 28 -2.391 -0.237 -7.472 1.00 6.61 N ATOM 440 CA ALA A 28 -2.667 -1.064 -8.648 1.00 7.74 C ATOM 441 C ALA A 28 -2.502 -2.567 -8.558 1.00 9.17 C ATOM 442 O ALA A 28 -3.351 -3.300 -8.987 1.00 11.45 O ATOM 443 CB ALA A 28 -1.731 -0.527 -9.751 1.00 7.68 C ATOM 0 H ALA A 28 -1.666 0.468 -7.606 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.739 -0.970 -8.823 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -1.881 -1.100 -10.666 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -1.955 0.523 -9.939 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.695 -0.625 -9.428 1.00 7.68 H new ATOM 449 N LYS A 29 -1.419 -3.053 -7.941 1.00 8.96 N ATOM 450 CA LYS A 29 -1.193 -4.406 -7.622 1.00 7.90 C ATOM 451 C LYS A 29 -2.210 -4.989 -6.689 1.00 6.92 C ATOM 452 O LYS A 29 -2.568 -6.188 -6.819 1.00 6.87 O ATOM 453 CB LYS A 29 0.235 -4.510 -7.008 1.00 10.28 C ATOM 454 CG LYS A 29 1.486 -4.207 -7.836 1.00 14.94 C ATOM 455 CD LYS A 29 2.850 -3.939 -7.208 1.00 19.69 C ATOM 456 CE LYS A 29 3.808 -3.207 -8.169 1.00 22.63 C ATOM 457 NZ LYS A 29 3.957 -3.874 -9.500 1.00 24.98 N ATOM 0 H LYS A 29 -0.651 -2.450 -7.647 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.283 -4.991 -8.538 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.258 -3.845 -6.145 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.344 -5.527 -6.630 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.618 -5.048 -8.517 1.00 14.94 H new ATOM 0 HG3 LYS A 29 1.250 -3.336 -8.447 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.720 -3.342 -6.305 1.00 19.69 H new ATOM 0 HD3 LYS A 29 3.298 -4.885 -6.903 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.447 -2.190 -8.322 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.789 -3.130 -7.700 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.665 -3.365 -10.066 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.265 -4.858 -9.363 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 3.044 -3.864 -9.998 1.00 24.98 H new ATOM 471 N ILE A 30 -2.698 -4.211 -5.654 1.00 4.57 N ATOM 472 CA ILE A 30 -3.796 -4.636 -4.759 1.00 5.58 C ATOM 473 C ILE A 30 -5.087 -4.672 -5.505 1.00 7.26 C ATOM 474 O ILE A 30 -5.795 -5.682 -5.463 1.00 9.46 O ATOM 475 CB ILE A 30 -3.918 -3.709 -3.489 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.725 -3.629 -2.537 1.00 2.94 C ATOM 477 CG2 ILE A 30 -5.169 -4.149 -2.707 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.858 -2.557 -1.517 1.00 2.00 C ATOM 0 H ILE A 30 -2.331 -3.285 -5.436 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.560 -5.640 -4.405 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.974 -2.697 -3.890 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.606 -4.588 -2.033 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.817 -3.459 -3.116 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -5.282 -3.525 -1.820 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -6.050 -4.042 -3.340 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -5.062 -5.191 -2.406 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.978 -2.555 -0.874 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.946 -1.591 -2.014 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -3.748 -2.737 -0.914 1.00 2.00 H new ATOM 490 N GLN A 31 -5.385 -3.663 -6.341 1.00 7.06 N ATOM 491 CA GLN A 31 -6.527 -3.688 -7.276 1.00 8.67 C ATOM 492 C GLN A 31 -6.507 -4.939 -8.122 1.00 10.90 C ATOM 493 O GLN A 31 -7.552 -5.544 -8.389 1.00 9.63 O ATOM 494 CB GLN A 31 -6.593 -2.458 -8.217 1.00 9.12 C ATOM 495 CG GLN A 31 -7.929 -2.292 -9.025 1.00 10.76 C ATOM 496 CD GLN A 31 -8.011 -1.059 -9.905 1.00 13.78 C ATOM 497 OE1 GLN A 31 -8.966 -0.260 -9.922 1.00 14.48 O ATOM 498 NE2 GLN A 31 -6.868 -0.741 -10.584 1.00 14.76 N ATOM 0 H GLN A 31 -4.839 -2.803 -6.389 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.413 -3.667 -6.641 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.436 -1.559 -7.621 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.767 -2.520 -8.925 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.067 -3.174 -9.651 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.760 -2.269 -8.319 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -6.077 -1.385 -10.580 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -6.806 0.140 -11.095 1.00 14.76 H new ATOM 507 N ASP A 32 -5.328 -5.382 -8.579 1.00 10.93 N ATOM 508 CA ASP A 32 -5.222 -6.619 -9.341 1.00 14.01 C ATOM 509 C ASP A 32 -5.457 -7.888 -8.518 1.00 14.04 C ATOM 510 O ASP A 32 -6.096 -8.865 -8.965 1.00 13.39 O ATOM 511 CB ASP A 32 -3.766 -6.746 -9.916 1.00 18.01 C ATOM 512 CG ASP A 32 -3.382 -5.756 -11.012 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.256 -5.246 -11.747 1.00 25.17 O ATOM 514 OD2 ASP A 32 -2.194 -5.334 -11.113 1.00 26.29 O ATOM 0 H ASP A 32 -4.441 -4.900 -8.432 1.00 10.93 H new ATOM 0 HA ASP A 32 -5.995 -6.552 -10.107 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.062 -6.634 -9.092 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.640 -7.755 -10.308 1.00 18.01 H new ATOM 519 N LYS A 33 -4.938 -7.883 -7.274 1.00 14.22 N ATOM 520 CA LYS A 33 -4.939 -9.052 -6.419 1.00 14.00 C ATOM 521 C LYS A 33 -6.259 -9.305 -5.712 1.00 12.37 C ATOM 522 O LYS A 33 -6.849 -10.378 -5.742 1.00 12.17 O ATOM 523 CB LYS A 33 -3.783 -9.008 -5.434 1.00 18.62 C ATOM 524 CG LYS A 33 -3.707 -10.241 -4.517 1.00 24.00 C ATOM 525 CD LYS A 33 -2.328 -10.476 -3.991 1.00 27.61 C ATOM 526 CE LYS A 33 -1.368 -11.163 -4.953 1.00 27.64 C ATOM 527 NZ LYS A 33 -1.761 -12.553 -5.333 1.00 30.06 N ATOM 0 H LYS A 33 -4.510 -7.061 -6.848 1.00 14.22 H new ATOM 0 HA LYS A 33 -4.802 -9.904 -7.085 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -2.848 -8.919 -5.988 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -3.875 -8.113 -4.819 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -4.395 -10.112 -3.681 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -4.038 -11.121 -5.068 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -1.900 -9.516 -3.701 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.401 -11.079 -3.086 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -1.288 -10.561 -5.858 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.377 -11.190 -4.500 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -0.992 -12.995 -5.877 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.941 -13.110 -4.473 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -2.623 -12.523 -5.914 1.00 30.06 H new ATOM 541 N GLU A 34 -6.816 -8.185 -5.154 1.00 10.11 N ATOM 542 CA GLU A 34 -8.050 -8.149 -4.372 1.00 10.07 C ATOM 543 C GLU A 34 -9.207 -7.398 -4.983 1.00 9.32 C ATOM 544 O GLU A 34 -10.334 -7.589 -4.552 1.00 11.61 O ATOM 545 CB GLU A 34 -7.660 -7.530 -3.009 1.00 14.77 C ATOM 546 CG GLU A 34 -6.474 -8.224 -2.303 1.00 18.75 C ATOM 547 CD GLU A 34 -6.999 -9.486 -1.524 1.00 22.28 C ATOM 548 OE1 GLU A 34 -7.806 -9.307 -0.588 1.00 25.19 O ATOM 549 OE2 GLU A 34 -6.596 -10.655 -1.819 1.00 21.95 O ATOM 0 H GLU A 34 -6.388 -7.264 -5.252 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.434 -9.167 -4.303 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.412 -6.479 -3.160 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.527 -7.561 -2.349 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -5.723 -8.521 -3.035 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -5.991 -7.532 -1.614 1.00 18.75 H new ATOM 556 N GLY A 35 -9.040 -6.695 -6.150 1.00 7.22 N ATOM 557 CA GLY A 35 -10.207 -6.120 -6.876 1.00 6.29 C ATOM 558 C GLY A 35 -10.621 -4.775 -6.296 1.00 6.93 C ATOM 559 O GLY A 35 -11.606 -4.218 -6.780 1.00 7.41 O ATOM 0 H GLY A 35 -8.137 -6.521 -6.590 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -9.957 -6.001 -7.930 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.046 -6.813 -6.823 1.00 6.29 H new ATOM 563 N ILE A 36 -9.969 -4.198 -5.253 1.00 5.86 N ATOM 564 CA ILE A 36 -10.453 -3.073 -4.468 1.00 6.07 C ATOM 565 C ILE A 36 -9.987 -1.822 -5.220 1.00 6.36 C ATOM 566 O ILE A 36 -8.777 -1.719 -5.413 1.00 6.18 O ATOM 567 CB ILE A 36 -9.884 -3.007 -3.065 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.135 -4.255 -2.267 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.596 -1.782 -2.537 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.241 -4.434 -1.067 1.00 9.49 C ATOM 0 H ILE A 36 -9.057 -4.530 -4.938 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.533 -3.165 -4.356 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.797 -2.938 -3.016 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.172 -4.251 -1.931 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -10.015 -5.118 -2.922 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -10.286 -1.596 -1.509 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -10.343 -0.920 -3.154 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.673 -1.946 -2.567 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.499 -5.362 -0.557 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.201 -4.475 -1.391 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.376 -3.595 -0.384 1.00 9.49 H new ATOM 582 N PRO A 37 -10.811 -0.929 -5.680 1.00 8.65 N ATOM 583 CA PRO A 37 -10.306 0.270 -6.300 1.00 9.18 C ATOM 584 C PRO A 37 -9.266 1.044 -5.524 1.00 9.85 C ATOM 585 O PRO A 37 -9.567 1.353 -4.392 1.00 8.51 O ATOM 586 CB PRO A 37 -11.562 1.147 -6.549 1.00 11.42 C ATOM 587 CG PRO A 37 -12.654 0.061 -6.744 1.00 9.27 C ATOM 588 CD PRO A 37 -12.282 -1.033 -5.746 1.00 8.33 C ATOM 0 HA PRO A 37 -9.763 -0.013 -7.202 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.780 1.803 -5.706 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.452 1.783 -7.428 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.650 0.458 -6.546 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.660 -0.318 -7.766 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.743 -0.866 -4.773 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.603 -2.017 -6.087 1.00 8.33 H new ATOM 596 N PRO A 38 -8.132 1.508 -6.070 1.00 8.71 N ATOM 597 CA PRO A 38 -7.086 2.440 -5.443 1.00 9.08 C ATOM 598 C PRO A 38 -7.663 3.586 -4.613 1.00 9.28 C ATOM 599 O PRO A 38 -7.027 3.938 -3.625 1.00 6.50 O ATOM 600 CB PRO A 38 -6.323 2.884 -6.641 1.00 10.31 C ATOM 601 CG PRO A 38 -6.314 1.728 -7.597 1.00 10.81 C ATOM 602 CD PRO A 38 -7.605 1.039 -7.348 1.00 12.00 C ATOM 0 HA PRO A 38 -6.473 1.945 -4.690 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.789 3.758 -7.095 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -5.307 3.170 -6.369 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -6.236 2.066 -8.630 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.468 1.066 -7.414 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.311 1.251 -8.151 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.462 -0.041 -7.327 1.00 12.00 H new ATOM 610 N ASP A 39 -8.754 4.264 -5.006 1.00 11.20 N ATOM 611 CA ASP A 39 -9.282 5.379 -4.354 1.00 14.96 C ATOM 612 C ASP A 39 -10.141 4.989 -3.177 1.00 13.99 C ATOM 613 O ASP A 39 -10.616 5.853 -2.427 1.00 13.75 O ATOM 614 CB ASP A 39 -10.110 6.320 -5.320 1.00 24.16 C ATOM 615 CG ASP A 39 -9.292 6.985 -6.392 1.00 31.06 C ATOM 616 OD1 ASP A 39 -8.551 7.957 -6.175 1.00 34.22 O ATOM 617 OD2 ASP A 39 -9.468 6.574 -7.598 1.00 35.55 O ATOM 0 H ASP A 39 -9.288 4.001 -5.835 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.419 5.939 -3.994 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -10.897 5.733 -5.793 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.601 7.090 -4.725 1.00 24.16 H new ATOM 622 N GLN A 40 -10.321 3.659 -2.956 1.00 11.60 N ATOM 623 CA GLN A 40 -10.927 3.180 -1.708 1.00 10.76 C ATOM 624 C GLN A 40 -9.812 2.785 -0.714 1.00 8.01 C ATOM 625 O GLN A 40 -10.098 2.391 0.417 1.00 8.96 O ATOM 626 CB GLN A 40 -11.848 1.981 -2.014 1.00 11.14 C ATOM 627 CG GLN A 40 -12.961 1.748 -0.976 1.00 14.85 C ATOM 628 CD GLN A 40 -13.515 0.325 -1.282 1.00 16.11 C ATOM 629 OE1 GLN A 40 -13.599 -0.082 -2.449 1.00 20.52 O ATOM 630 NE2 GLN A 40 -13.791 -0.489 -0.205 1.00 18.16 N ATOM 0 H GLN A 40 -10.059 2.925 -3.614 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.527 3.969 -1.255 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -12.306 2.132 -2.991 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.239 1.080 -2.083 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -12.571 1.808 0.040 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -13.744 2.502 -1.062 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -13.712 -0.123 0.744 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -14.074 -1.457 -0.357 1.00 18.16 H new ATOM 639 N GLN A 41 -8.556 2.891 -1.114 1.00 6.52 N ATOM 640 CA GLN A 41 -7.379 2.306 -0.344 1.00 3.87 C ATOM 641 C GLN A 41 -6.487 3.325 0.383 1.00 4.79 C ATOM 642 O GLN A 41 -5.732 4.027 -0.329 1.00 6.34 O ATOM 643 CB GLN A 41 -6.412 1.570 -1.283 1.00 4.20 C ATOM 644 CG GLN A 41 -6.988 0.277 -1.981 1.00 3.20 C ATOM 645 CD GLN A 41 -5.981 -0.334 -2.974 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.803 -0.359 -2.734 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.522 -0.855 -4.054 1.00 7.13 N ATOM 0 H GLN A 41 -8.284 3.374 -1.970 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.874 1.664 0.385 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -6.087 2.265 -2.058 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.525 1.289 -0.714 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.244 -0.462 -1.222 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.910 0.527 -2.506 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.530 -0.799 -4.197 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.933 -1.315 -4.748 1.00 7.13 H new ATOM 656 N ARG A 42 -6.451 3.307 1.707 1.00 5.73 N ATOM 657 CA ARG A 42 -5.473 4.035 2.436 1.00 6.97 C ATOM 658 C ARG A 42 -4.368 3.219 2.955 1.00 7.15 C ATOM 659 O ARG A 42 -4.557 2.267 3.738 1.00 7.33 O ATOM 660 CB ARG A 42 -6.080 4.841 3.657 1.00 13.23 C ATOM 661 CG ARG A 42 -7.217 5.763 3.324 1.00 21.27 C ATOM 662 CD ARG A 42 -7.629 6.597 4.477 1.00 26.14 C ATOM 663 NE ARG A 42 -8.463 7.747 3.923 1.00 32.26 N ATOM 664 CZ ARG A 42 -9.727 7.985 4.286 1.00 34.32 C ATOM 665 NH1 ARG A 42 -10.507 7.191 5.008 1.00 35.30 N ATOM 666 NH2 ARG A 42 -10.240 9.134 3.985 1.00 36.39 N ATOM 0 H ARG A 42 -7.106 2.783 2.288 1.00 5.73 H new ATOM 0 HA ARG A 42 -5.081 4.722 1.686 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.422 4.127 4.406 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -5.283 5.427 4.115 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -6.925 6.411 2.497 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -8.069 5.175 2.982 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -8.208 6.010 5.190 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -6.757 6.976 5.010 1.00 26.14 H new ATOM 0 HE ARG A 42 -8.033 8.368 3.238 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -10.152 6.296 5.344 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -11.462 7.476 5.227 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -9.682 9.826 3.485 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -11.202 9.347 4.248 1.00 36.39 H new ATOM 680 N LEU A 43 -3.129 3.508 2.471 1.00 4.65 N ATOM 681 CA LEU A 43 -1.984 2.676 2.706 1.00 3.51 C ATOM 682 C LEU A 43 -1.188 3.302 3.845 1.00 5.56 C ATOM 683 O LEU A 43 -0.871 4.442 3.779 1.00 4.19 O ATOM 684 CB LEU A 43 -1.202 2.177 1.507 1.00 3.74 C ATOM 685 CG LEU A 43 -1.890 1.153 0.650 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.995 0.873 -0.565 1.00 9.55 C ATOM 687 CD2 LEU A 43 -2.090 -0.138 1.385 1.00 6.41 C ATOM 0 H LEU A 43 -2.928 4.335 1.908 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.341 1.693 3.014 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.949 3.033 0.882 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.263 1.752 1.862 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.866 1.542 0.360 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -1.472 0.131 -1.205 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.846 1.795 -1.127 1.00 9.55 H new ATOM 0 HD13 LEU A 43 -0.031 0.494 -0.227 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.590 -0.854 0.733 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -1.122 -0.538 1.688 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.703 0.038 2.269 1.00 6.41 H new ATOM 699 N ILE A 44 -1.062 2.639 4.955 1.00 4.58 N ATOM 700 CA ILE A 44 -0.485 3.204 6.097 1.00 5.55 C ATOM 701 C ILE A 44 0.689 2.361 6.571 1.00 5.46 C ATOM 702 O ILE A 44 0.546 1.209 6.899 1.00 6.04 O ATOM 703 CB ILE A 44 -1.471 3.471 7.273 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.681 4.392 6.819 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.766 4.159 8.454 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.662 4.662 7.946 1.00 13.90 C ATOM 0 H ILE A 44 -1.369 1.674 5.076 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.142 4.190 5.784 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.846 2.496 7.584 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -2.292 5.339 6.446 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -3.206 3.915 5.991 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.484 4.330 9.256 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.040 3.522 8.818 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.354 5.113 8.126 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -4.470 5.297 7.581 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -4.075 3.718 8.303 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -3.147 5.165 8.764 1.00 13.90 H new ATOM 718 N PHE A 45 1.910 2.951 6.675 1.00 6.75 N ATOM 719 CA PHE A 45 3.005 2.229 7.264 1.00 4.70 C ATOM 720 C PHE A 45 3.662 3.104 8.332 1.00 6.34 C ATOM 721 O PHE A 45 3.840 4.276 8.137 1.00 5.45 O ATOM 722 CB PHE A 45 4.052 1.817 6.123 1.00 5.51 C ATOM 723 CG PHE A 45 5.389 1.368 6.660 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.514 0.107 7.278 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.486 2.268 6.628 1.00 5.87 C ATOM 726 CE1 PHE A 45 6.759 -0.257 7.837 1.00 6.68 C ATOM 727 CE2 PHE A 45 7.718 1.827 7.113 1.00 6.64 C ATOM 728 CZ PHE A 45 7.852 0.567 7.713 1.00 6.84 C ATOM 0 H PHE A 45 2.130 3.896 6.361 1.00 6.75 H new ATOM 0 HA PHE A 45 2.646 1.315 7.737 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.624 1.015 5.522 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.204 2.667 5.458 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.673 -0.569 7.323 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.370 3.269 6.238 1.00 5.87 H new ATOM 0 HE1 PHE A 45 6.853 -1.193 8.368 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.583 2.467 7.025 1.00 6.64 H new ATOM 0 HZ PHE A 45 8.815 0.243 8.078 1.00 6.84 H new ATOM 738 N ALA A 46 3.950 2.541 9.515 1.00 6.53 N ATOM 739 CA ALA A 46 4.638 3.022 10.648 1.00 7.15 C ATOM 740 C ALA A 46 3.996 4.175 11.349 1.00 9.00 C ATOM 741 O ALA A 46 4.730 5.000 11.903 1.00 11.15 O ATOM 742 CB ALA A 46 6.058 3.292 10.256 1.00 8.99 C ATOM 0 H ALA A 46 3.639 1.585 9.688 1.00 6.53 H new ATOM 0 HA ALA A 46 4.599 2.242 11.409 1.00 7.15 H new ATOM 0 HB1 ALA A 46 6.609 3.666 11.119 1.00 8.99 H new ATOM 0 HB2 ALA A 46 6.519 2.370 9.902 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.081 4.037 9.461 1.00 8.99 H new ATOM 748 N GLY A 47 2.662 4.324 11.328 1.00 9.35 N ATOM 749 CA GLY A 47 1.995 5.540 11.785 1.00 11.68 C ATOM 750 C GLY A 47 1.832 6.618 10.733 1.00 11.14 C ATOM 751 O GLY A 47 1.162 7.626 10.948 1.00 13.93 O ATOM 0 H GLY A 47 2.022 3.603 10.994 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.009 5.274 12.166 1.00 11.68 H new ATOM 0 HA3 GLY A 47 2.559 5.953 12.621 1.00 11.68 H new ATOM 755 N LYS A 48 2.365 6.410 9.560 1.00 10.47 N ATOM 756 CA LYS A 48 2.435 7.407 8.570 1.00 8.82 C ATOM 757 C LYS A 48 1.685 6.964 7.237 1.00 7.68 C ATOM 758 O LYS A 48 2.017 5.982 6.608 1.00 6.47 O ATOM 759 CB LYS A 48 3.910 7.734 8.240 1.00 9.74 C ATOM 760 CG LYS A 48 4.779 8.081 9.490 1.00 14.14 C ATOM 761 CD LYS A 48 6.306 8.433 9.195 1.00 16.32 C ATOM 762 CE LYS A 48 7.266 7.179 9.108 1.00 20.04 C ATOM 763 NZ LYS A 48 8.674 7.654 8.947 1.00 23.92 N ATOM 0 H LYS A 48 2.767 5.517 9.276 1.00 10.47 H new ATOM 0 HA LYS A 48 1.940 8.293 8.966 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.354 6.881 7.727 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.939 8.574 7.546 1.00 9.74 H new ATOM 0 HG2 LYS A 48 4.323 8.928 10.003 1.00 14.14 H new ATOM 0 HG3 LYS A 48 4.746 7.236 10.178 1.00 14.14 H new ATOM 0 HD2 LYS A 48 6.363 8.984 8.256 1.00 16.32 H new ATOM 0 HD3 LYS A 48 6.670 9.099 9.978 1.00 16.32 H new ATOM 0 HE2 LYS A 48 7.174 6.572 10.008 1.00 20.04 H new ATOM 0 HE3 LYS A 48 6.984 6.546 8.267 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 9.312 6.835 8.889 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 8.753 8.217 8.076 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 8.938 8.241 9.764 1.00 23.92 H new ATOM 777 N GLN A 49 0.635 7.635 6.780 1.00 8.89 N ATOM 778 CA GLN A 49 -0.023 7.443 5.578 1.00 7.18 C ATOM 779 C GLN A 49 0.794 7.736 4.280 1.00 8.23 C ATOM 780 O GLN A 49 1.347 8.835 4.101 1.00 9.70 O ATOM 781 CB GLN A 49 -1.377 8.195 5.461 1.00 11.67 C ATOM 782 CG GLN A 49 -2.245 7.502 4.413 1.00 15.82 C ATOM 783 CD GLN A 49 -3.676 8.082 4.577 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.383 7.751 5.555 1.00 23.23 O ATOM 785 NE2 GLN A 49 -4.072 9.011 3.697 1.00 20.67 N ATOM 0 H GLN A 49 0.215 8.389 7.324 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.192 6.367 5.628 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -1.886 8.204 6.425 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.207 9.234 5.180 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -1.864 7.687 3.409 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.244 6.422 4.560 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -3.471 9.257 2.910 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -4.974 9.472 3.813 1.00 20.67 H new ATOM 794 N LEU A 50 0.875 6.767 3.349 1.00 6.51 N ATOM 795 CA LEU A 50 1.765 7.051 2.237 1.00 7.41 C ATOM 796 C LEU A 50 1.028 7.717 1.090 1.00 8.27 C ATOM 797 O LEU A 50 -0.166 7.484 0.785 1.00 8.34 O ATOM 798 CB LEU A 50 2.252 5.642 1.749 1.00 7.13 C ATOM 799 CG LEU A 50 2.865 4.814 2.892 1.00 7.53 C ATOM 800 CD1 LEU A 50 3.223 3.398 2.391 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.992 5.490 3.582 1.00 9.11 C ATOM 0 H LEU A 50 0.386 5.872 3.344 1.00 6.51 H new ATOM 0 HA LEU A 50 2.569 7.719 2.545 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.412 5.098 1.318 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.990 5.768 0.957 1.00 7.13 H new ATOM 0 HG LEU A 50 2.104 4.716 3.666 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.656 2.821 3.208 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.322 2.900 2.033 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.944 3.472 1.577 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.372 4.846 4.375 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.788 5.692 2.866 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.644 6.429 4.013 1.00 9.11 H new ATOM 813 N GLU A 51 1.718 8.717 0.428 1.00 9.43 N ATOM 814 CA GLU A 51 1.191 9.603 -0.576 1.00 11.90 C ATOM 815 C GLU A 51 1.535 8.982 -1.922 1.00 11.49 C ATOM 816 O GLU A 51 2.670 8.612 -2.209 1.00 9.88 O ATOM 817 CB GLU A 51 1.800 11.007 -0.476 1.00 16.56 C ATOM 818 CG GLU A 51 1.524 11.660 0.916 1.00 26.06 C ATOM 819 CD GLU A 51 1.920 13.094 0.850 1.00 29.86 C ATOM 820 OE1 GLU A 51 1.085 14.013 0.530 1.00 32.13 O ATOM 821 OE2 GLU A 51 3.086 13.460 1.242 1.00 33.44 O ATOM 0 H GLU A 51 2.703 8.900 0.621 1.00 9.43 H new ATOM 0 HA GLU A 51 0.115 9.721 -0.444 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.875 10.950 -0.644 1.00 16.56 H new ATOM 0 HB3 GLU A 51 1.388 11.639 -1.262 1.00 16.56 H new ATOM 0 HG2 GLU A 51 0.469 11.570 1.175 1.00 26.06 H new ATOM 0 HG3 GLU A 51 2.088 11.146 1.694 1.00 26.06 H new ATOM 828 N ASP A 52 0.518 8.943 -2.755 1.00 12.71 N ATOM 829 CA ASP A 52 0.423 8.174 -3.996 1.00 16.56 C ATOM 830 C ASP A 52 1.577 8.303 -4.974 1.00 15.83 C ATOM 831 O ASP A 52 2.115 7.342 -5.590 1.00 17.21 O ATOM 832 CB ASP A 52 -0.852 8.694 -4.697 1.00 21.05 C ATOM 833 CG ASP A 52 -2.003 8.593 -3.795 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.721 7.582 -3.699 1.00 28.37 O ATOM 835 OD2 ASP A 52 -2.279 9.581 -3.106 1.00 25.82 O ATOM 0 H ASP A 52 -0.329 9.483 -2.578 1.00 12.71 H new ATOM 0 HA ASP A 52 0.423 7.120 -3.718 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.710 9.731 -5.003 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.039 8.117 -5.603 1.00 21.05 H new ATOM 840 N GLY A 53 2.057 9.541 -5.139 1.00 15.00 N ATOM 841 CA GLY A 53 3.018 10.003 -6.101 1.00 11.77 C ATOM 842 C GLY A 53 4.414 9.882 -5.686 1.00 11.10 C ATOM 843 O GLY A 53 5.305 10.264 -6.443 1.00 11.25 O ATOM 0 H GLY A 53 1.742 10.302 -4.538 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.880 9.445 -7.027 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.811 11.049 -6.326 1.00 11.77 H new ATOM 847 N ARG A 54 4.776 9.342 -4.490 1.00 8.53 N ATOM 848 CA ARG A 54 6.114 9.059 -4.050 1.00 9.05 C ATOM 849 C ARG A 54 6.528 7.570 -4.256 1.00 8.96 C ATOM 850 O ARG A 54 5.646 6.791 -4.483 1.00 11.60 O ATOM 851 CB ARG A 54 6.222 9.438 -2.534 1.00 7.97 C ATOM 852 CG ARG A 54 5.754 10.843 -2.106 1.00 9.62 C ATOM 853 CD ARG A 54 6.198 11.194 -0.694 1.00 12.20 C ATOM 854 NE ARG A 54 7.616 11.638 -0.691 1.00 18.23 N ATOM 855 CZ ARG A 54 8.309 11.965 0.435 1.00 22.08 C ATOM 856 NH1 ARG A 54 7.664 12.051 1.601 1.00 25.50 N ATOM 857 NH2 ARG A 54 9.589 12.200 0.429 1.00 23.38 N ATOM 0 H ARG A 54 4.080 9.089 -3.788 1.00 8.53 H new ATOM 0 HA ARG A 54 6.799 9.651 -4.657 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.648 8.707 -1.965 1.00 7.97 H new ATOM 0 HB3 ARG A 54 7.264 9.327 -2.235 1.00 7.97 H new ATOM 0 HG2 ARG A 54 6.148 11.583 -2.803 1.00 9.62 H new ATOM 0 HG3 ARG A 54 4.667 10.896 -2.166 1.00 9.62 H new ATOM 0 HD2 ARG A 54 5.563 11.983 -0.292 1.00 12.20 H new ATOM 0 HD3 ARG A 54 6.080 10.328 -0.043 1.00 12.20 H new ATOM 0 HE ARG A 54 8.100 11.702 -1.587 1.00 18.23 H new ATOM 0 HH11 ARG A 54 6.661 11.872 1.643 1.00 25.50 H new ATOM 0 HH12 ARG A 54 8.175 12.295 2.450 1.00 25.50 H new ATOM 0 HH21 ARG A 54 10.114 12.142 -0.444 1.00 23.38 H new ATOM 0 HH22 ARG A 54 10.067 12.442 1.297 1.00 23.38 H new ATOM 871 N THR A 55 7.825 7.200 -4.210 1.00 9.05 N ATOM 872 CA THR A 55 8.284 5.819 -4.385 1.00 9.03 C ATOM 873 C THR A 55 8.413 5.164 -3.029 1.00 8.15 C ATOM 874 O THR A 55 8.476 5.828 -1.999 1.00 5.91 O ATOM 875 CB THR A 55 9.628 5.700 -5.113 1.00 11.15 C ATOM 876 OG1 THR A 55 10.657 6.388 -4.425 1.00 11.95 O ATOM 877 CG2 THR A 55 9.540 6.366 -6.470 1.00 11.71 C ATOM 0 H THR A 55 8.584 7.862 -4.049 1.00 9.05 H new ATOM 0 HA THR A 55 7.539 5.324 -5.007 1.00 9.03 H new ATOM 0 HB THR A 55 9.849 4.635 -5.181 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.370 7.307 -4.241 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.498 6.278 -6.982 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.766 5.881 -7.064 1.00 11.71 H new ATOM 0 HG23 THR A 55 9.293 7.420 -6.343 1.00 11.71 H new ATOM 885 N LEU A 56 8.524 3.840 -2.974 1.00 6.91 N ATOM 886 CA LEU A 56 8.934 3.074 -1.760 1.00 8.29 C ATOM 887 C LEU A 56 10.274 3.293 -1.134 1.00 8.05 C ATOM 888 O LEU A 56 10.445 3.175 0.125 1.00 10.17 O ATOM 889 CB LEU A 56 8.746 1.551 -2.064 1.00 6.60 C ATOM 890 CG LEU A 56 7.302 1.173 -2.426 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.355 -0.168 -3.056 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.427 1.264 -1.186 1.00 8.64 C ATOM 0 H LEU A 56 8.332 3.241 -3.777 1.00 6.91 H new ATOM 0 HA LEU A 56 8.279 3.484 -0.991 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.404 1.269 -2.886 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.057 0.974 -1.193 1.00 6.60 H new ATOM 0 HG LEU A 56 6.845 1.857 -3.141 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.348 -0.481 -3.332 1.00 9.85 H new ATOM 0 HD12 LEU A 56 7.979 -0.126 -3.949 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.777 -0.885 -2.351 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.402 0.996 -1.443 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.801 0.579 -0.425 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.449 2.283 -0.799 1.00 8.64 H new ATOM 904 N SER A 57 11.258 3.630 -1.997 1.00 8.92 N ATOM 905 CA SER A 57 12.616 4.149 -1.697 1.00 9.00 C ATOM 906 C SER A 57 12.658 5.457 -1.008 1.00 9.44 C ATOM 907 O SER A 57 13.410 5.715 -0.023 1.00 10.91 O ATOM 908 CB SER A 57 13.305 4.189 -3.080 1.00 10.32 C ATOM 909 OG SER A 57 14.699 4.535 -3.009 1.00 13.59 O ATOM 0 H SER A 57 11.114 3.540 -3.003 1.00 8.92 H new ATOM 0 HA SER A 57 13.120 3.507 -0.975 1.00 9.00 H new ATOM 0 HB2 SER A 57 13.203 3.215 -3.558 1.00 10.32 H new ATOM 0 HB3 SER A 57 12.790 4.910 -3.714 1.00 10.32 H new ATOM 0 HG SER A 57 15.081 4.543 -3.912 1.00 13.59 H new ATOM 915 N ASP A 58 11.774 6.425 -1.376 1.00 9.11 N ATOM 916 CA ASP A 58 11.609 7.653 -0.605 1.00 7.91 C ATOM 917 C ASP A 58 11.276 7.437 0.879 1.00 9.12 C ATOM 918 O ASP A 58 11.764 8.173 1.756 1.00 8.61 O ATOM 919 CB ASP A 58 10.474 8.526 -1.140 1.00 8.41 C ATOM 920 CG ASP A 58 10.738 9.024 -2.506 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.879 9.611 -2.719 1.00 10.05 O ATOM 922 OD2 ASP A 58 9.907 8.883 -3.452 1.00 11.70 O ATOM 0 H ASP A 58 11.176 6.364 -2.200 1.00 9.11 H new ATOM 0 HA ASP A 58 12.585 8.127 -0.706 1.00 7.91 H new ATOM 0 HB2 ASP A 58 9.547 7.952 -1.139 1.00 8.41 H new ATOM 0 HB3 ASP A 58 10.325 9.373 -0.470 1.00 8.41 H new ATOM 927 N TYR A 59 10.399 6.462 1.175 1.00 7.97 N ATOM 928 CA TYR A 59 10.040 6.208 2.535 1.00 8.45 C ATOM 929 C TYR A 59 10.875 5.151 3.215 1.00 10.98 C ATOM 930 O TYR A 59 10.584 4.541 4.296 1.00 12.95 O ATOM 931 CB TYR A 59 8.557 5.614 2.669 1.00 7.94 C ATOM 932 CG TYR A 59 7.547 6.657 2.292 1.00 6.91 C ATOM 933 CD1 TYR A 59 7.222 7.668 3.209 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.787 6.588 1.092 1.00 6.98 C ATOM 935 CE1 TYR A 59 6.135 8.577 2.955 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.708 7.447 0.892 1.00 6.52 C ATOM 937 CZ TYR A 59 5.354 8.403 1.801 1.00 6.76 C ATOM 938 OH TYR A 59 4.293 9.349 1.528 1.00 7.63 O ATOM 0 H TYR A 59 9.946 5.860 0.488 1.00 7.97 H new ATOM 0 HA TYR A 59 10.172 7.188 2.993 1.00 8.45 H new ATOM 0 HB2 TYR A 59 8.447 4.741 2.025 1.00 7.94 H new ATOM 0 HB3 TYR A 59 8.382 5.280 3.692 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.796 7.766 4.119 1.00 4.59 H new ATOM 0 HD2 TYR A 59 7.047 5.866 0.332 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.923 9.382 3.643 1.00 5.39 H new ATOM 0 HE2 TYR A 59 5.130 7.353 -0.016 1.00 6.52 H new ATOM 0 HH TYR A 59 4.643 10.262 1.596 1.00 7.63 H new ATOM 948 N ASN A 60 12.095 4.876 2.725 1.00 12.38 N ATOM 949 CA ASN A 60 12.977 3.848 3.246 1.00 13.94 C ATOM 950 C ASN A 60 12.413 2.432 3.519 1.00 14.16 C ATOM 951 O ASN A 60 12.484 1.934 4.642 1.00 14.26 O ATOM 952 CB ASN A 60 13.840 4.366 4.428 1.00 19.23 C ATOM 953 CG ASN A 60 14.274 5.805 4.259 1.00 22.65 C ATOM 954 OD1 ASN A 60 13.815 6.674 4.957 1.00 25.45 O ATOM 955 ND2 ASN A 60 15.142 5.991 3.306 1.00 24.09 N ATOM 0 H ASN A 60 12.495 5.382 1.935 1.00 12.38 H new ATOM 0 HA ASN A 60 13.603 3.656 2.375 1.00 13.94 H new ATOM 0 HB2 ASN A 60 13.273 4.270 5.354 1.00 19.23 H new ATOM 0 HB3 ASN A 60 14.723 3.736 4.529 1.00 19.23 H new ATOM 0 HD21 ASN A 60 15.484 6.930 3.104 1.00 24.09 H new ATOM 0 HD22 ASN A 60 15.480 5.197 2.762 1.00 24.09 H new ATOM 962 N ILE A 61 11.741 1.822 2.532 1.00 11.08 N ATOM 963 CA ILE A 61 11.111 0.560 2.776 1.00 11.78 C ATOM 964 C ILE A 61 11.849 -0.537 1.995 1.00 13.74 C ATOM 965 O ILE A 61 12.007 -0.445 0.795 1.00 14.60 O ATOM 966 CB ILE A 61 9.588 0.586 2.360 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.798 1.526 3.238 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.941 -0.754 2.435 1.00 13.29 C ATOM 969 CD1 ILE A 61 7.357 1.755 2.844 1.00 11.42 C ATOM 0 H ILE A 61 11.633 2.188 1.586 1.00 11.08 H new ATOM 0 HA ILE A 61 11.161 0.352 3.845 1.00 11.78 H new ATOM 0 HB ILE A 61 9.580 0.925 1.324 1.00 11.80 H new ATOM 0 HG12 ILE A 61 8.817 1.140 4.257 1.00 11.56 H new ATOM 0 HG13 ILE A 61 9.307 2.490 3.252 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.896 -0.671 2.137 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.455 -1.444 1.766 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.998 -1.129 3.457 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.893 2.447 3.547 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.317 2.177 1.840 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.820 0.806 2.860 1.00 11.42 H new ATOM 981 N GLN A 62 12.303 -1.607 2.698 1.00 13.97 N ATOM 982 CA GLN A 62 13.098 -2.657 2.127 1.00 15.52 C ATOM 983 C GLN A 62 12.326 -3.906 2.428 1.00 13.94 C ATOM 984 O GLN A 62 11.277 -3.849 3.089 1.00 12.15 O ATOM 985 CB GLN A 62 14.562 -2.584 2.733 1.00 19.53 C ATOM 986 CG GLN A 62 15.190 -1.205 2.480 1.00 26.38 C ATOM 987 CD GLN A 62 16.739 -1.147 2.740 1.00 30.61 C ATOM 988 OE1 GLN A 62 17.280 -2.068 3.351 1.00 33.23 O ATOM 989 NE2 GLN A 62 17.388 -0.100 2.173 1.00 32.71 N ATOM 0 H GLN A 62 12.109 -1.740 3.690 1.00 13.97 H new ATOM 0 HA GLN A 62 13.258 -2.596 1.051 1.00 15.52 H new ATOM 0 HB2 GLN A 62 14.527 -2.781 3.804 1.00 19.53 H new ATOM 0 HB3 GLN A 62 15.184 -3.359 2.286 1.00 19.53 H new ATOM 0 HG2 GLN A 62 14.995 -0.913 1.448 1.00 26.38 H new ATOM 0 HG3 GLN A 62 14.698 -0.471 3.118 1.00 26.38 H new ATOM 0 HE21 GLN A 62 16.860 0.622 1.683 1.00 32.71 H new ATOM 0 HE22 GLN A 62 18.404 -0.035 2.236 1.00 32.71 H new ATOM 998 N LYS A 63 12.775 -4.986 1.773 1.00 11.73 N ATOM 999 CA LYS A 63 12.310 -6.319 1.826 1.00 11.97 C ATOM 1000 C LYS A 63 11.608 -6.769 3.110 1.00 10.41 C ATOM 1001 O LYS A 63 12.084 -6.403 4.238 1.00 9.59 O ATOM 1002 CB LYS A 63 13.438 -7.287 1.492 1.00 13.73 C ATOM 1003 CG LYS A 63 14.680 -7.139 2.415 1.00 16.98 C ATOM 1004 CD LYS A 63 15.773 -8.124 1.998 1.00 20.19 C ATOM 1005 CE LYS A 63 17.182 -7.928 2.577 1.00 23.42 C ATOM 1006 NZ LYS A 63 17.833 -6.779 1.903 1.00 25.97 N ATOM 0 H LYS A 63 13.562 -4.902 1.129 1.00 11.73 H new ATOM 0 HA LYS A 63 11.521 -6.337 1.074 1.00 11.97 H new ATOM 0 HB2 LYS A 63 13.062 -8.308 1.563 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.744 -7.132 0.457 1.00 13.73 H new ATOM 0 HG2 LYS A 63 15.061 -6.119 2.362 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.395 -7.320 3.451 1.00 16.98 H new ATOM 0 HD2 LYS A 63 15.439 -9.126 2.266 1.00 20.19 H new ATOM 0 HD3 LYS A 63 15.852 -8.094 0.911 1.00 20.19 H new ATOM 0 HE2 LYS A 63 17.125 -7.750 3.651 1.00 23.42 H new ATOM 0 HE3 LYS A 63 17.775 -8.831 2.435 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 18.788 -6.643 2.293 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 17.899 -6.967 0.882 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 17.269 -5.919 2.061 1.00 25.97 H new ATOM 1020 N GLU A 64 10.465 -7.508 2.905 1.00 10.04 N ATOM 1021 CA GLU A 64 9.710 -8.207 3.946 1.00 10.94 C ATOM 1022 C GLU A 64 9.029 -7.251 4.876 1.00 9.74 C ATOM 1023 O GLU A 64 8.588 -7.722 5.915 1.00 9.42 O ATOM 1024 CB GLU A 64 10.579 -9.256 4.677 1.00 18.31 C ATOM 1025 CG GLU A 64 11.434 -10.151 3.796 1.00 24.16 C ATOM 1026 CD GLU A 64 12.131 -11.207 4.665 1.00 29.00 C ATOM 1027 OE1 GLU A 64 11.471 -11.932 5.477 1.00 32.61 O ATOM 1028 OE2 GLU A 64 13.385 -11.256 4.573 1.00 31.72 O ATOM 0 H GLU A 64 10.053 -7.621 1.979 1.00 10.04 H new ATOM 0 HA GLU A 64 8.913 -8.767 3.457 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.235 -8.733 5.373 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.922 -9.889 5.273 1.00 18.31 H new ATOM 0 HG2 GLU A 64 10.814 -10.636 3.042 1.00 24.16 H new ATOM 0 HG3 GLU A 64 12.175 -9.555 3.264 1.00 24.16 H new ATOM 1035 N SER A 65 8.997 -5.961 4.611 1.00 6.85 N ATOM 1036 CA SER A 65 8.297 -5.006 5.465 1.00 6.90 C ATOM 1037 C SER A 65 6.785 -5.219 5.405 1.00 4.72 C ATOM 1038 O SER A 65 6.255 -5.729 4.382 1.00 3.91 O ATOM 1039 CB SER A 65 8.619 -3.559 5.014 1.00 7.28 C ATOM 1040 OG SER A 65 8.376 -2.631 6.022 1.00 10.56 O ATOM 0 H SER A 65 9.452 -5.540 3.801 1.00 6.85 H new ATOM 0 HA SER A 65 8.635 -5.163 6.489 1.00 6.90 H new ATOM 0 HB2 SER A 65 9.664 -3.498 4.710 1.00 7.28 H new ATOM 0 HB3 SER A 65 8.018 -3.310 4.140 1.00 7.28 H new ATOM 0 HG SER A 65 8.593 -1.732 5.698 1.00 10.56 H new ATOM 1046 N THR A 66 6.075 -4.860 6.468 1.00 4.48 N ATOM 1047 CA THR A 66 4.628 -5.076 6.755 1.00 3.80 C ATOM 1048 C THR A 66 3.881 -3.808 6.853 1.00 4.60 C ATOM 1049 O THR A 66 4.038 -3.078 7.823 1.00 5.33 O ATOM 1050 CB THR A 66 4.320 -5.965 7.904 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.960 -7.266 7.771 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.817 -6.308 7.971 1.00 3.40 C ATOM 0 H THR A 66 6.524 -4.361 7.236 1.00 4.48 H new ATOM 0 HA THR A 66 4.281 -5.625 5.879 1.00 3.80 H new ATOM 0 HB THR A 66 4.668 -5.415 8.778 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.735 -7.822 8.546 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.630 -6.960 8.824 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.239 -5.391 8.082 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.519 -6.816 7.054 1.00 3.40 H new ATOM 1060 N LEU A 67 3.085 -3.482 5.829 1.00 4.17 N ATOM 1061 CA LEU A 67 2.467 -2.178 5.600 1.00 3.85 C ATOM 1062 C LEU A 67 0.967 -2.399 5.825 1.00 3.80 C ATOM 1063 O LEU A 67 0.556 -3.508 5.590 1.00 5.54 O ATOM 1064 CB LEU A 67 2.662 -1.631 4.086 1.00 7.18 C ATOM 1065 CG LEU A 67 4.108 -1.865 3.507 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.002 -1.174 2.123 1.00 8.12 C ATOM 1067 CD2 LEU A 67 5.314 -1.337 4.224 1.00 11.66 C ATOM 0 H LEU A 67 2.844 -4.157 5.103 1.00 4.17 H new ATOM 0 HA LEU A 67 2.925 -1.443 6.262 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.937 -2.121 3.436 1.00 7.18 H new ATOM 0 HB3 LEU A 67 2.440 -0.564 4.064 1.00 7.18 H new ATOM 0 HG LEU A 67 4.314 -2.934 3.560 1.00 9.67 H new ATOM 0 HD11 LEU A 67 4.954 -1.261 1.599 1.00 8.12 H new ATOM 0 HD12 LEU A 67 3.220 -1.654 1.536 1.00 8.12 H new ATOM 0 HD13 LEU A 67 3.758 -0.121 2.260 1.00 8.12 H new ATOM 0 HD21 LEU A 67 6.213 -1.601 3.667 1.00 11.66 H new ATOM 0 HD22 LEU A 67 5.243 -0.252 4.305 1.00 11.66 H new ATOM 0 HD23 LEU A 67 5.364 -1.773 5.222 1.00 11.66 H new ATOM 1079 N HIS A 68 0.178 -1.413 6.260 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.198 -1.681 6.604 1.00 4.17 C ATOM 1081 C HIS A 68 -2.185 -1.147 5.610 1.00 5.32 C ATOM 1082 O HIS A 68 -1.982 -0.066 5.095 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.625 -1.173 7.950 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.678 -1.501 9.107 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.563 -0.865 9.331 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -0.616 -2.654 9.885 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.279 -1.655 10.188 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.641 -2.760 10.483 1.00 16.30 N ATOM 0 H HIS A 68 0.472 -0.443 6.377 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.211 -2.771 6.610 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.738 -0.090 7.892 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.608 -1.585 8.180 1.00 5.57 H new ATOM 0 HD1 HIS A 68 0.869 0.021 8.928 1.00 13.74 H new ATOM 0 HD2 HIS A 68 -1.422 -3.362 10.008 1.00 12.79 H new ATOM 0 HE1 HIS A 68 2.254 -1.398 10.575 1.00 14.75 H new ATOM 1096 N LEU A 69 -3.272 -1.857 5.284 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.264 -1.290 4.401 1.00 3.97 C ATOM 1098 C LEU A 69 -5.533 -0.941 5.204 1.00 5.07 C ATOM 1099 O LEU A 69 -6.099 -1.807 5.899 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.617 -2.417 3.371 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.902 -2.332 2.548 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.973 -1.204 1.536 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -6.236 -3.634 1.819 1.00 9.96 C ATOM 0 H LEU A 69 -3.473 -2.801 5.615 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.895 -0.386 3.916 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.787 -2.484 2.668 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.646 -3.358 3.920 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.639 -2.123 3.323 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.928 -1.244 1.013 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.881 -0.247 2.050 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -5.161 -1.309 0.817 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -7.159 -3.508 1.253 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -5.424 -3.888 1.137 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.363 -4.436 2.546 1.00 9.96 H new ATOM 1115 N VAL A 70 -5.967 0.300 5.124 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.181 0.769 5.720 1.00 6.26 C ATOM 1117 C VAL A 70 -8.028 1.337 4.632 1.00 9.22 C ATOM 1118 O VAL A 70 -7.561 1.873 3.660 1.00 9.36 O ATOM 1119 CB VAL A 70 -6.886 1.851 6.672 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -8.153 2.348 7.433 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -5.900 1.369 7.783 1.00 8.54 C ATOM 0 H VAL A 70 -5.459 1.028 4.622 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.680 -0.050 6.238 1.00 6.26 H new ATOM 0 HB VAL A 70 -6.465 2.651 6.063 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -7.874 3.146 8.121 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -8.883 2.725 6.717 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -8.588 1.521 7.994 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -5.700 2.189 8.472 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -6.345 0.537 8.328 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -4.966 1.044 7.325 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.391 1.017 4.751 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.278 1.387 3.632 1.00 16.06 C ATOM 1133 C LEU A 71 -11.024 2.674 3.874 1.00 18.09 C ATOM 1134 O LEU A 71 -11.525 2.974 4.959 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.299 0.201 3.318 1.00 17.10 C ATOM 1136 CG LEU A 71 -10.674 -1.139 3.032 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -11.791 -2.167 2.915 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -9.845 -1.186 1.731 1.00 19.57 C ATOM 0 H LEU A 71 -9.832 0.549 5.543 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.638 1.555 2.766 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.974 0.093 4.167 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.908 0.488 2.461 1.00 17.10 H new ATOM 0 HG LEU A 71 -9.987 -1.346 3.852 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -11.363 -3.148 2.708 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -12.350 -2.205 3.850 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -12.462 -1.885 2.103 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -9.430 -2.185 1.600 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -10.485 -0.945 0.883 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -9.033 -0.461 1.791 1.00 19.57 H new ATOM 1150 N ARG A 72 -11.086 3.480 2.845 1.00 21.47 N ATOM 1151 CA ARG A 72 -11.866 4.689 2.888 1.00 25.83 C ATOM 1152 C ARG A 72 -13.360 4.401 2.883 1.00 27.74 C ATOM 1153 O ARG A 72 -13.816 3.403 2.397 1.00 30.65 O ATOM 1154 CB ARG A 72 -11.401 5.501 1.697 1.00 28.49 C ATOM 1155 CG ARG A 72 -11.965 6.926 1.568 1.00 31.79 C ATOM 1156 CD ARG A 72 -11.051 7.693 0.595 1.00 34.05 C ATOM 1157 NE ARG A 72 -11.662 8.937 0.153 1.00 35.08 N ATOM 1158 CZ ARG A 72 -11.414 9.544 -1.016 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -10.382 9.186 -1.768 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -12.135 10.623 -1.296 1.00 35.02 N ATOM 0 H ARG A 72 -10.602 3.319 1.962 1.00 21.47 H new ATOM 0 HA ARG A 72 -11.716 5.246 3.813 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -10.314 5.568 1.735 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -11.655 4.951 0.791 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -12.989 6.902 1.195 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -11.991 7.419 2.540 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -10.099 7.907 1.081 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -10.833 7.067 -0.270 1.00 34.05 H new ATOM 0 HE ARG A 72 -12.331 9.382 0.781 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -9.762 8.437 -1.460 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -10.209 9.659 -2.655 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -12.838 10.952 -0.634 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -11.986 11.123 -2.173 1.00 35.02 H new ATOM 1174 N LEU A 73 -14.057 5.293 3.509 1.00 28.93 N ATOM 1175 CA LEU A 73 -15.473 5.177 3.649 1.00 30.76 C ATOM 1176 C LEU A 73 -16.043 6.308 2.876 1.00 32.18 C ATOM 1177 O LEU A 73 -15.462 7.429 2.807 1.00 32.31 O ATOM 1178 CB LEU A 73 -16.026 5.223 5.059 1.00 30.53 C ATOM 1179 CG LEU A 73 -15.521 4.159 6.067 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -16.282 4.217 7.427 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -15.603 2.729 5.525 1.00 29.11 C ATOM 0 H LEU A 73 -13.658 6.127 3.940 1.00 28.93 H new ATOM 0 HA LEU A 73 -15.749 4.184 3.295 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -15.807 6.207 5.473 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -17.111 5.137 4.997 1.00 30.53 H new ATOM 0 HG LEU A 73 -14.473 4.413 6.227 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -15.890 3.451 8.096 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -16.145 5.199 7.879 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -17.344 4.041 7.257 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -15.235 2.033 6.278 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -16.639 2.490 5.285 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -14.994 2.645 4.625 1.00 29.11 H new ATOM 1193 N ARG A 74 -17.264 6.163 2.397 1.00 33.82 N ATOM 1194 CA ARG A 74 -18.010 7.289 1.819 1.00 35.33 C ATOM 1195 C ARG A 74 -18.195 8.426 2.899 1.00 36.22 C ATOM 1196 O ARG A 74 -18.040 9.644 2.688 1.00 36.70 O ATOM 1197 CB ARG A 74 -19.401 6.919 1.168 1.00 36.91 C ATOM 1198 CG ARG A 74 -19.241 6.010 -0.041 1.00 38.62 C ATOM 1199 CD ARG A 74 -18.414 6.666 -1.170 1.00 39.75 C ATOM 1200 NE ARG A 74 -18.283 5.734 -2.319 1.00 41.13 N ATOM 1201 CZ ARG A 74 -17.349 5.801 -3.289 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -16.632 6.898 -3.594 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -17.086 4.749 -4.042 1.00 41.93 N ATOM 0 H ARG A 74 -17.770 5.278 2.392 1.00 33.82 H new ATOM 0 HA ARG A 74 -17.398 7.640 0.988 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -20.029 6.427 1.911 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -19.916 7.832 0.869 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -18.758 5.083 0.267 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -20.226 5.744 -0.424 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -18.895 7.589 -1.494 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -17.426 6.936 -0.797 1.00 39.75 H new ATOM 0 HE ARG A 74 -18.961 4.974 -2.380 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -16.778 7.763 -3.074 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -15.943 6.864 -4.345 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -17.591 3.876 -3.892 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -16.378 4.810 -4.773 1.00 41.93 H new ATOM 1217 N GLY A 75 -18.516 8.002 4.127 1.00 36.31 N ATOM 1218 CA GLY A 75 -18.637 8.962 5.236 1.00 36.07 C ATOM 1219 C GLY A 75 -17.292 9.372 5.844 1.00 36.16 C ATOM 1220 O GLY A 75 -17.291 10.242 6.764 1.00 36.26 O ATOM 0 H GLY A 75 -18.693 7.029 4.377 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -19.151 9.854 4.878 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -19.261 8.526 6.016 1.00 36.07 H new ATOM 1224 N GLY A 76 -16.152 8.834 5.471 1.00 36.05 N ATOM 1225 CA GLY A 76 -14.916 9.123 6.221 1.00 36.19 C ATOM 1226 C GLY A 76 -13.571 8.745 5.559 1.00 36.20 C ATOM 1227 O GLY A 76 -13.291 7.524 5.442 1.00 0.00 O ATOM 1228 OXT GLY A 76 -12.746 9.655 5.245 1.00 0.00 O ATOM 0 H GLY A 76 -16.039 8.207 4.675 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -14.896 10.191 6.436 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -14.976 8.606 7.179 1.00 36.19 H new TER 1232 GLY A 76