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 7 THR OG1 : rot -62:sc= 0.114 USER MOD Set 1.2: A 9 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 2 GLN : amide:sc= 0 X(o=0,f=-0.0033) USER MOD Set 2.2: A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl -166:sc= -0.351 (180deg=-0.572) USER MOD Single : A 1 MET N :NH3+ -178:sc= 1.22 (180deg=1.19) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -171:sc= 1.23 (180deg=1.15) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot -24:sc= 0.0606 USER MOD Single : A 22 THR OG1 : rot 180:sc=-0.00571 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ -145:sc= 1.24 (180deg=1.08) USER MOD Single : A 29 LYS NZ :NH3+ 166:sc= 1.25 (180deg=1.1) USER MOD Single : A 31 GLN : amide:sc= -0.0112 K(o=-0.011,f=-1.4!) USER MOD Single : A 33 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0653) USER MOD Single : A 40 GLN : amide:sc= 0 K(o=0,f=-0.8) USER MOD Single : A 41 GLN : amide:sc= 0.816 K(o=0.82,f=-4.4!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0.257 K(o=0.26,f=-2!) USER MOD Single : A 55 THR OG1 : rot -77:sc= 0.824 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 60:sc= -0.0309 USER MOD Single : A 60 ASN : amide:sc= -0.0671 X(o=-0.067,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 67:sc= 1.37 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc=-0.00353 K(o=-0.0035,f=-0.59) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.715 -6.971 -4.849 1.00 9.67 N ATOM 2 CA MET A 1 11.597 -7.460 -3.435 1.00 10.38 C ATOM 3 C MET A 1 10.223 -7.838 -3.067 1.00 9.62 C ATOM 4 O MET A 1 9.287 -7.709 -3.868 1.00 9.62 O ATOM 5 CB MET A 1 12.170 -6.407 -2.490 1.00 13.77 C ATOM 6 CG MET A 1 11.335 -5.082 -2.242 1.00 16.29 C ATOM 7 SD MET A 1 12.201 -3.744 -1.383 1.00 17.17 S ATOM 8 CE MET A 1 10.717 -2.692 -1.186 1.00 16.11 C ATOM 0 H1 MET A 1 12.710 -6.753 -5.059 1.00 9.67 H new ATOM 0 H2 MET A 1 11.377 -7.708 -5.501 1.00 9.67 H new ATOM 0 H3 MET A 1 11.140 -6.113 -4.969 1.00 9.67 H new ATOM 0 HA MET A 1 12.177 -8.378 -3.347 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.333 -6.882 -1.523 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.149 -6.116 -2.871 1.00 13.77 H new ATOM 0 HG2 MET A 1 10.994 -4.706 -3.206 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.445 -5.340 -1.667 1.00 16.29 H new ATOM 0 HE1 MET A 1 11.020 -1.685 -0.900 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.171 -2.652 -2.129 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.074 -3.111 -0.412 1.00 16.11 H new ATOM 20 N GLN A 2 9.994 -8.435 -1.880 1.00 9.27 N ATOM 21 CA GLN A 2 8.666 -8.788 -1.505 1.00 9.07 C ATOM 22 C GLN A 2 8.260 -7.979 -0.241 1.00 8.72 C ATOM 23 O GLN A 2 9.043 -7.670 0.624 1.00 8.22 O ATOM 24 CB GLN A 2 8.656 -10.313 -1.188 1.00 14.46 C ATOM 25 CG GLN A 2 7.271 -10.974 -0.705 1.00 17.01 C ATOM 26 CD GLN A 2 7.317 -12.476 -0.395 1.00 20.10 C ATOM 27 OE1 GLN A 2 8.148 -12.852 0.386 1.00 21.89 O ATOM 28 NE2 GLN A 2 6.427 -13.364 -0.910 1.00 19.49 N ATOM 0 H GLN A 2 10.715 -8.667 -1.196 1.00 9.27 H new ATOM 0 HA GLN A 2 7.960 -8.564 -2.305 1.00 9.07 H new ATOM 0 HB2 GLN A 2 8.985 -10.842 -2.082 1.00 14.46 H new ATOM 0 HB3 GLN A 2 9.402 -10.499 -0.415 1.00 14.46 H new ATOM 0 HG2 GLN A 2 6.932 -10.449 0.188 1.00 17.01 H new ATOM 0 HG3 GLN A 2 6.521 -10.805 -1.478 1.00 17.01 H new ATOM 0 HE21 GLN A 2 5.719 -13.050 -1.574 1.00 19.49 H new ATOM 0 HE22 GLN A 2 6.467 -14.345 -0.633 1.00 19.49 H new ATOM 37 N ILE A 3 6.956 -7.585 -0.179 1.00 5.87 N ATOM 38 CA ILE A 3 6.453 -6.885 0.957 1.00 5.07 C ATOM 39 C ILE A 3 5.125 -7.521 1.426 1.00 4.01 C ATOM 40 O ILE A 3 4.413 -8.307 0.727 1.00 4.61 O ATOM 41 CB ILE A 3 6.282 -5.379 0.751 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.196 -5.190 -0.351 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.629 -4.719 0.526 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.863 -3.743 -0.763 1.00 10.83 C ATOM 0 H ILE A 3 6.269 -7.755 -0.913 1.00 5.87 H new ATOM 0 HA ILE A 3 7.215 -6.986 1.730 1.00 5.07 H new ATOM 0 HB ILE A 3 5.911 -4.855 1.632 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.519 -5.730 -1.241 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.277 -5.664 -0.006 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.490 -3.648 0.381 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.266 -4.888 1.394 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.100 -5.146 -0.359 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.094 -3.752 -1.536 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.499 -3.192 0.104 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.760 -3.259 -1.150 1.00 10.83 H new ATOM 56 N PHE A 4 4.742 -7.233 2.738 1.00 4.55 N ATOM 57 CA PHE A 4 3.484 -7.587 3.329 1.00 4.68 C ATOM 58 C PHE A 4 2.464 -6.472 3.304 1.00 5.30 C ATOM 59 O PHE A 4 2.835 -5.397 3.537 1.00 5.58 O ATOM 60 CB PHE A 4 3.699 -8.075 4.779 1.00 4.83 C ATOM 61 CG PHE A 4 4.206 -9.521 4.866 1.00 7.97 C ATOM 62 CD1 PHE A 4 5.437 -9.943 4.364 1.00 8.34 C ATOM 63 CD2 PHE A 4 3.308 -10.497 5.419 1.00 6.69 C ATOM 64 CE1 PHE A 4 5.861 -11.287 4.502 1.00 10.61 C ATOM 65 CE2 PHE A 4 3.744 -11.804 5.600 1.00 9.10 C ATOM 66 CZ PHE A 4 5.015 -12.180 5.121 1.00 8.90 C ATOM 0 H PHE A 4 5.354 -6.734 3.384 1.00 4.55 H new ATOM 0 HA PHE A 4 3.074 -8.390 2.717 1.00 4.68 H new ATOM 0 HB2 PHE A 4 4.413 -7.417 5.274 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.759 -7.994 5.325 1.00 4.83 H new ATOM 0 HD1 PHE A 4 6.077 -9.233 3.862 1.00 8.34 H new ATOM 0 HD2 PHE A 4 2.301 -10.217 5.692 1.00 6.69 H new ATOM 0 HE1 PHE A 4 6.824 -11.604 4.131 1.00 10.61 H new ATOM 0 HE2 PHE A 4 3.115 -12.524 6.103 1.00 9.10 H new ATOM 0 HZ PHE A 4 5.337 -13.204 5.244 1.00 8.90 H new ATOM 76 N VAL A 5 1.210 -6.728 2.993 1.00 4.44 N ATOM 77 CA VAL A 5 0.090 -5.910 3.206 1.00 3.87 C ATOM 78 C VAL A 5 -0.898 -6.525 4.143 1.00 4.93 C ATOM 79 O VAL A 5 -1.436 -7.649 3.948 1.00 6.84 O ATOM 80 CB VAL A 5 -0.612 -5.438 1.947 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.588 -4.329 2.292 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.479 -4.916 0.960 1.00 9.13 C ATOM 0 H VAL A 5 0.952 -7.606 2.542 1.00 4.44 H new ATOM 0 HA VAL A 5 0.515 -5.019 3.668 1.00 3.87 H new ATOM 0 HB VAL A 5 -1.172 -6.253 1.488 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -2.091 -3.992 1.386 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.328 -4.703 3.000 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.047 -3.495 2.739 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.004 -4.569 0.043 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.023 -4.092 1.421 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.174 -5.723 0.726 1.00 9.13 H new ATOM 92 N LYS A 6 -1.171 -5.796 5.193 1.00 6.04 N ATOM 93 CA LYS A 6 -1.908 -6.214 6.395 1.00 6.12 C ATOM 94 C LYS A 6 -3.190 -5.368 6.453 1.00 6.57 C ATOM 95 O LYS A 6 -3.126 -4.182 6.579 1.00 5.76 O ATOM 96 CB LYS A 6 -0.912 -6.155 7.601 1.00 7.45 C ATOM 97 CG LYS A 6 -1.568 -6.641 8.848 1.00 11.12 C ATOM 98 CD LYS A 6 -0.497 -6.719 9.965 1.00 14.54 C ATOM 99 CE LYS A 6 -0.957 -7.011 11.333 1.00 18.84 C ATOM 100 NZ LYS A 6 0.289 -7.069 12.132 1.00 20.55 N ATOM 0 H LYS A 6 -0.871 -4.823 5.252 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.266 -7.243 6.406 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.034 -6.764 7.385 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -0.564 -5.132 7.742 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -2.373 -5.967 9.141 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -2.017 -7.621 8.684 1.00 11.12 H new ATOM 0 HD2 LYS A 6 0.226 -7.484 9.684 1.00 14.54 H new ATOM 0 HD3 LYS A 6 0.036 -5.769 9.986 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -1.630 -6.236 11.701 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -1.502 -7.954 11.377 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 0.056 -7.273 13.125 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 0.906 -7.819 11.760 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 0.782 -6.155 12.073 1.00 20.55 H new ATOM 114 N THR A 7 -4.395 -5.963 6.273 1.00 7.41 N ATOM 115 CA THR A 7 -5.678 -5.235 6.187 1.00 7.48 C ATOM 116 C THR A 7 -6.403 -5.099 7.553 1.00 8.75 C ATOM 117 O THR A 7 -6.095 -5.834 8.492 1.00 8.58 O ATOM 118 CB THR A 7 -6.684 -5.772 5.135 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.271 -7.036 5.501 1.00 11.78 O ATOM 120 CG2 THR A 7 -5.899 -6.013 3.827 1.00 9.17 C ATOM 0 H THR A 7 -4.501 -6.974 6.183 1.00 7.41 H new ATOM 0 HA THR A 7 -5.354 -4.251 5.847 1.00 7.48 H new ATOM 0 HB THR A 7 -7.485 -5.038 5.044 1.00 9.61 H new ATOM 0 HG1 THR A 7 -6.569 -7.717 5.563 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.576 -6.392 3.061 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.458 -5.075 3.489 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.109 -6.742 4.006 1.00 9.17 H new ATOM 128 N LEU A 8 -7.345 -4.163 7.747 1.00 9.84 N ATOM 129 CA LEU A 8 -8.163 -3.938 8.921 1.00 14.15 C ATOM 130 C LEU A 8 -8.966 -5.176 9.275 1.00 17.37 C ATOM 131 O LEU A 8 -9.145 -5.459 10.468 1.00 17.01 O ATOM 132 CB LEU A 8 -9.066 -2.695 8.718 1.00 16.63 C ATOM 133 CG LEU A 8 -9.978 -2.243 9.912 1.00 18.88 C ATOM 134 CD1 LEU A 8 -9.108 -1.743 11.124 1.00 19.31 C ATOM 135 CD2 LEU A 8 -10.862 -1.165 9.374 1.00 18.59 C ATOM 0 H LEU A 8 -7.563 -3.490 7.012 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.508 -3.736 9.769 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -8.423 -1.856 8.452 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -9.710 -2.887 7.860 1.00 16.63 H new ATOM 0 HG LEU A 8 -10.575 -3.069 10.298 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -9.763 -1.435 11.939 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -8.460 -2.551 11.464 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -8.498 -0.896 10.809 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -11.523 -0.809 10.164 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -10.250 -0.339 9.013 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -11.459 -1.560 8.552 1.00 18.59 H new ATOM 147 N THR A 9 -9.485 -5.880 8.196 1.00 18.33 N ATOM 148 CA THR A 9 -10.331 -7.021 8.418 1.00 19.24 C ATOM 149 C THR A 9 -9.651 -8.378 8.519 1.00 19.48 C ATOM 150 O THR A 9 -10.242 -9.400 8.220 1.00 23.14 O ATOM 151 CB THR A 9 -11.452 -7.069 7.403 1.00 18.97 C ATOM 152 OG1 THR A 9 -11.026 -6.954 6.075 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.330 -5.919 7.704 1.00 19.70 C ATOM 0 H THR A 9 -9.314 -5.652 7.217 1.00 18.33 H new ATOM 0 HA THR A 9 -10.720 -6.849 9.421 1.00 19.24 H new ATOM 0 HB THR A 9 -11.943 -8.039 7.484 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.802 -6.995 5.478 1.00 20.24 H new ATOM 0 HG21 THR A 9 -13.162 -5.902 7.000 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.716 -6.012 8.719 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.761 -4.994 7.616 1.00 19.70 H new ATOM 161 N GLY A 10 -8.421 -8.457 9.072 1.00 19.43 N ATOM 162 CA GLY A 10 -7.709 -9.674 9.432 1.00 18.74 C ATOM 163 C GLY A 10 -7.097 -10.482 8.271 1.00 17.62 C ATOM 164 O GLY A 10 -6.698 -11.605 8.505 1.00 19.74 O ATOM 0 H GLY A 10 -7.880 -7.619 9.286 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -6.908 -9.409 10.123 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -8.396 -10.323 9.975 1.00 18.74 H new ATOM 168 N LYS A 11 -7.031 -9.896 7.049 1.00 13.56 N ATOM 169 CA LYS A 11 -6.389 -10.503 5.937 1.00 11.91 C ATOM 170 C LYS A 11 -4.972 -10.031 5.731 1.00 10.18 C ATOM 171 O LYS A 11 -4.662 -8.848 5.687 1.00 9.10 O ATOM 172 CB LYS A 11 -7.240 -10.427 4.576 1.00 13.43 C ATOM 173 CG LYS A 11 -6.781 -11.423 3.458 1.00 16.69 C ATOM 174 CD LYS A 11 -7.538 -11.188 2.150 1.00 17.92 C ATOM 175 CE LYS A 11 -7.209 -12.143 1.027 1.00 20.81 C ATOM 176 NZ LYS A 11 -8.242 -12.251 -0.052 1.00 21.93 N ATOM 0 H LYS A 11 -7.436 -8.983 6.843 1.00 13.56 H new ATOM 0 HA LYS A 11 -6.333 -11.558 6.206 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -8.287 -10.620 4.808 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -7.182 -9.411 4.184 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.711 -11.309 3.285 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -6.942 -12.447 3.794 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -8.607 -11.249 2.353 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.335 -10.172 1.811 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -6.267 -11.833 0.574 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -7.048 -13.134 1.452 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -7.997 -13.035 -0.690 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -9.173 -12.430 0.375 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -8.274 -11.363 -0.592 1.00 21.93 H new ATOM 190 N THR A 12 -4.067 -10.937 5.547 1.00 9.63 N ATOM 191 CA THR A 12 -2.675 -10.654 5.266 1.00 9.85 C ATOM 192 C THR A 12 -2.452 -11.245 3.901 1.00 11.66 C ATOM 193 O THR A 12 -2.703 -12.411 3.700 1.00 12.33 O ATOM 194 CB THR A 12 -1.666 -11.326 6.243 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.803 -10.779 7.543 1.00 10.91 O ATOM 196 CG2 THR A 12 -0.247 -10.946 5.830 1.00 9.63 C ATOM 0 H THR A 12 -4.273 -11.935 5.587 1.00 9.63 H new ATOM 0 HA THR A 12 -2.502 -9.582 5.356 1.00 9.85 H new ATOM 0 HB THR A 12 -1.852 -12.400 6.224 1.00 10.85 H new ATOM 0 HG1 THR A 12 -1.165 -11.211 8.148 1.00 10.91 H new ATOM 0 HG21 THR A 12 0.467 -11.412 6.509 1.00 9.63 H new ATOM 0 HG22 THR A 12 -0.059 -11.291 4.813 1.00 9.63 H new ATOM 0 HG23 THR A 12 -0.134 -9.863 5.872 1.00 9.63 H new ATOM 204 N ILE A 13 -1.828 -10.439 2.978 1.00 10.42 N ATOM 205 CA ILE A 13 -1.313 -10.792 1.681 1.00 11.84 C ATOM 206 C ILE A 13 0.151 -10.309 1.508 1.00 10.55 C ATOM 207 O ILE A 13 0.731 -9.446 2.182 1.00 11.92 O ATOM 208 CB ILE A 13 -2.103 -10.165 0.548 1.00 14.86 C ATOM 209 CG1 ILE A 13 -2.102 -8.642 0.572 1.00 14.87 C ATOM 210 CG2 ILE A 13 -3.517 -10.784 0.643 1.00 17.08 C ATOM 211 CD1 ILE A 13 -2.930 -7.934 -0.499 1.00 16.46 C ATOM 0 H ILE A 13 -1.678 -9.450 3.175 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.386 -11.879 1.633 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.643 -10.383 -0.416 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -2.462 -8.318 1.549 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -1.070 -8.302 0.483 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -4.147 -10.376 -0.148 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -3.449 -11.866 0.531 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -3.954 -10.547 1.613 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -2.844 -6.855 -0.371 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -2.562 -8.213 -1.487 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -3.975 -8.229 -0.405 1.00 16.46 H new ATOM 223 N THR A 14 0.800 -10.925 0.515 1.00 9.39 N ATOM 224 CA THR A 14 2.126 -10.462 0.064 1.00 9.63 C ATOM 225 C THR A 14 1.996 -10.000 -1.347 1.00 11.20 C ATOM 226 O THR A 14 1.148 -10.473 -2.083 1.00 11.63 O ATOM 227 CB THR A 14 3.278 -11.502 0.109 1.00 10.38 C ATOM 228 OG1 THR A 14 3.033 -12.749 -0.543 1.00 16.30 O ATOM 229 CG2 THR A 14 3.597 -11.795 1.558 1.00 11.66 C ATOM 0 H THR A 14 0.439 -11.735 0.011 1.00 9.39 H new ATOM 0 HA THR A 14 2.408 -9.683 0.772 1.00 9.63 H new ATOM 0 HB THR A 14 4.097 -11.039 -0.442 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.821 -13.325 -0.455 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.405 -12.525 1.612 1.00 11.66 H new ATOM 0 HG22 THR A 14 3.904 -10.875 2.056 1.00 11.66 H new ATOM 0 HG23 THR A 14 2.712 -12.197 2.051 1.00 11.66 H new ATOM 237 N LEU A 15 2.955 -9.142 -1.715 1.00 8.29 N ATOM 238 CA LEU A 15 3.120 -8.496 -2.994 1.00 9.03 C ATOM 239 C LEU A 15 4.615 -8.595 -3.374 1.00 8.59 C ATOM 240 O LEU A 15 5.486 -8.445 -2.494 1.00 7.79 O ATOM 241 CB LEU A 15 2.813 -7.022 -3.168 1.00 11.08 C ATOM 242 CG LEU A 15 1.316 -6.749 -2.749 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.030 -5.234 -2.599 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.428 -7.386 -3.744 1.00 15.27 C ATOM 0 H LEU A 15 3.689 -8.869 -1.062 1.00 8.29 H new ATOM 0 HA LEU A 15 2.378 -9.022 -3.595 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.489 -6.423 -2.557 1.00 11.08 H new ATOM 0 HB3 LEU A 15 2.973 -6.725 -4.205 1.00 11.08 H new ATOM 0 HG LEU A 15 1.126 -7.185 -1.768 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.011 -5.087 -2.310 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.682 -4.815 -1.833 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.217 -4.733 -3.549 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.612 -7.208 -3.470 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.622 -6.962 -4.729 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.618 -8.459 -3.767 1.00 15.27 H new ATOM 256 N GLU A 16 4.852 -8.755 -4.696 1.00 11.04 N ATOM 257 CA GLU A 16 6.128 -8.616 -5.289 1.00 11.50 C ATOM 258 C GLU A 16 6.278 -7.200 -5.842 1.00 10.13 C ATOM 259 O GLU A 16 5.385 -6.748 -6.613 1.00 9.83 O ATOM 260 CB GLU A 16 6.262 -9.587 -6.472 1.00 17.22 C ATOM 261 CG GLU A 16 7.615 -9.802 -7.236 1.00 23.33 C ATOM 262 CD GLU A 16 7.374 -10.718 -8.402 1.00 26.99 C ATOM 263 OE1 GLU A 16 6.602 -10.389 -9.355 1.00 28.86 O ATOM 264 OE2 GLU A 16 8.013 -11.784 -8.424 1.00 28.90 O ATOM 0 H GLU A 16 4.118 -8.990 -5.365 1.00 11.04 H new ATOM 0 HA GLU A 16 6.887 -8.824 -4.535 1.00 11.50 H new ATOM 0 HB2 GLU A 16 5.950 -10.566 -6.109 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.530 -9.275 -7.216 1.00 17.22 H new ATOM 0 HG2 GLU A 16 8.009 -8.846 -7.582 1.00 23.33 H new ATOM 0 HG3 GLU A 16 8.362 -10.231 -6.568 1.00 23.33 H new ATOM 271 N VAL A 17 7.296 -6.435 -5.498 1.00 8.99 N ATOM 272 CA VAL A 17 7.321 -5.006 -5.707 1.00 8.85 C ATOM 273 C VAL A 17 8.746 -4.600 -5.829 1.00 8.04 C ATOM 274 O VAL A 17 9.699 -5.313 -5.458 1.00 8.99 O ATOM 275 CB VAL A 17 6.762 -4.053 -4.621 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.290 -4.279 -4.512 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.418 -4.382 -3.228 1.00 10.54 C ATOM 0 H VAL A 17 8.142 -6.798 -5.058 1.00 8.99 H new ATOM 0 HA VAL A 17 6.665 -4.892 -6.570 1.00 8.85 H new ATOM 0 HB VAL A 17 6.982 -3.021 -4.893 1.00 9.78 H new ATOM 0 HG11 VAL A 17 4.876 -3.617 -3.752 1.00 12.05 H new ATOM 0 HG12 VAL A 17 4.818 -4.070 -5.472 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.101 -5.316 -4.233 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.020 -3.708 -2.470 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.191 -5.412 -2.953 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.498 -4.255 -3.295 1.00 10.54 H new ATOM 287 N GLU A 18 9.021 -3.418 -6.405 1.00 7.29 N ATOM 288 CA GLU A 18 10.321 -2.836 -6.545 1.00 7.08 C ATOM 289 C GLU A 18 10.437 -1.518 -5.832 1.00 6.45 C ATOM 290 O GLU A 18 9.377 -0.846 -5.830 1.00 5.28 O ATOM 291 CB GLU A 18 10.722 -2.561 -7.991 1.00 10.28 C ATOM 292 CG GLU A 18 10.901 -3.877 -8.803 1.00 12.65 C ATOM 293 CD GLU A 18 10.988 -3.514 -10.252 1.00 14.15 C ATOM 294 OE1 GLU A 18 9.892 -3.395 -10.876 1.00 18.17 O ATOM 295 OE2 GLU A 18 12.080 -3.355 -10.832 1.00 14.33 O ATOM 0 H GLU A 18 8.287 -2.829 -6.799 1.00 7.29 H new ATOM 0 HA GLU A 18 10.979 -3.589 -6.110 1.00 7.08 H new ATOM 0 HB2 GLU A 18 9.962 -1.941 -8.467 1.00 10.28 H new ATOM 0 HB3 GLU A 18 11.653 -1.994 -8.008 1.00 10.28 H new ATOM 0 HG2 GLU A 18 11.802 -4.401 -8.486 1.00 12.65 H new ATOM 0 HG3 GLU A 18 10.062 -4.551 -8.628 1.00 12.65 H new ATOM 302 N PRO A 19 11.607 -1.080 -5.253 1.00 7.24 N ATOM 303 CA PRO A 19 11.847 0.232 -4.678 1.00 7.07 C ATOM 304 C PRO A 19 11.373 1.424 -5.499 1.00 6.65 C ATOM 305 O PRO A 19 10.837 2.380 -4.917 1.00 6.37 O ATOM 306 CB PRO A 19 13.363 0.259 -4.407 1.00 7.61 C ATOM 307 CG PRO A 19 13.685 -1.193 -4.123 1.00 8.16 C ATOM 308 CD PRO A 19 12.752 -1.969 -5.029 1.00 7.49 C ATOM 0 HA PRO A 19 11.245 0.354 -3.778 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.920 0.635 -5.265 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.610 0.900 -3.561 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.729 -1.419 -4.341 1.00 8.16 H new ATOM 0 HG3 PRO A 19 13.517 -1.440 -3.075 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.240 -2.227 -5.969 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.440 -2.904 -4.565 1.00 7.49 H new ATOM 316 N SER A 20 11.437 1.342 -6.832 1.00 6.80 N ATOM 317 CA SER A 20 11.036 2.463 -7.694 1.00 6.28 C ATOM 318 C SER A 20 9.471 2.594 -7.852 1.00 8.45 C ATOM 319 O SER A 20 9.007 3.624 -8.249 1.00 7.26 O ATOM 320 CB SER A 20 11.725 2.349 -9.044 1.00 8.57 C ATOM 321 OG SER A 20 11.575 3.570 -9.849 1.00 11.13 O ATOM 0 H SER A 20 11.760 0.517 -7.337 1.00 6.80 H new ATOM 0 HA SER A 20 11.359 3.382 -7.205 1.00 6.28 H new ATOM 0 HB2 SER A 20 12.785 2.143 -8.893 1.00 8.57 H new ATOM 0 HB3 SER A 20 11.311 1.502 -9.591 1.00 8.57 H new ATOM 0 HG SER A 20 10.773 4.055 -9.562 1.00 11.13 H new ATOM 327 N ASP A 21 8.685 1.542 -7.390 1.00 7.50 N ATOM 328 CA ASP A 21 7.266 1.588 -7.522 1.00 7.70 C ATOM 329 C ASP A 21 6.653 2.613 -6.571 1.00 7.08 C ATOM 330 O ASP A 21 6.979 2.730 -5.418 1.00 8.11 O ATOM 331 CB ASP A 21 6.722 0.150 -7.373 1.00 11.00 C ATOM 332 CG ASP A 21 7.062 -0.783 -8.518 1.00 15.32 C ATOM 333 OD1 ASP A 21 6.969 -0.318 -9.688 1.00 14.36 O ATOM 334 OD2 ASP A 21 7.381 -1.990 -8.290 1.00 18.03 O ATOM 0 H ASP A 21 9.049 0.700 -6.944 1.00 7.50 H new ATOM 0 HA ASP A 21 6.972 1.943 -8.510 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.111 -0.276 -6.448 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.638 0.196 -7.271 1.00 11.00 H new ATOM 339 N THR A 22 5.753 3.425 -7.150 1.00 5.37 N ATOM 340 CA THR A 22 4.940 4.441 -6.471 1.00 6.01 C ATOM 341 C THR A 22 3.962 3.739 -5.582 1.00 8.01 C ATOM 342 O THR A 22 3.560 2.624 -5.809 1.00 8.11 O ATOM 343 CB THR A 22 4.171 5.471 -7.361 1.00 8.92 C ATOM 344 OG1 THR A 22 3.424 4.785 -8.331 1.00 10.22 O ATOM 345 CG2 THR A 22 5.226 6.398 -8.043 1.00 9.65 C ATOM 0 H THR A 22 5.566 3.387 -8.152 1.00 5.37 H new ATOM 0 HA THR A 22 5.663 5.056 -5.935 1.00 6.01 H new ATOM 0 HB THR A 22 3.486 6.068 -6.759 1.00 8.92 H new ATOM 0 HG1 THR A 22 2.940 5.430 -8.888 1.00 10.22 H new ATOM 0 HG21 THR A 22 4.716 7.128 -8.672 1.00 9.65 H new ATOM 0 HG22 THR A 22 5.803 6.918 -7.278 1.00 9.65 H new ATOM 0 HG23 THR A 22 5.897 5.796 -8.657 1.00 9.65 H new ATOM 353 N ILE A 23 3.464 4.384 -4.528 1.00 8.32 N ATOM 354 CA ILE A 23 2.427 3.888 -3.608 1.00 9.92 C ATOM 355 C ILE A 23 1.119 3.555 -4.386 1.00 10.01 C ATOM 356 O ILE A 23 0.487 2.510 -4.219 1.00 8.71 O ATOM 357 CB ILE A 23 2.221 4.986 -2.599 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.515 5.467 -1.887 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.212 4.614 -1.527 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.416 4.319 -1.362 1.00 12.30 C ATOM 0 H ILE A 23 3.787 5.318 -4.274 1.00 8.32 H new ATOM 0 HA ILE A 23 2.723 2.962 -3.115 1.00 9.92 H new ATOM 0 HB ILE A 23 1.844 5.807 -3.209 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.092 6.078 -2.581 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.239 6.109 -1.050 1.00 11.38 H new ATOM 0 HG21 ILE A 23 1.103 5.442 -0.827 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.249 4.402 -1.992 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.559 3.730 -0.992 1.00 10.90 H new ATOM 0 HD11 ILE A 23 5.298 4.740 -0.879 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.859 3.720 -0.642 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.726 3.689 -2.196 1.00 12.30 H new ATOM 372 N GLU A 24 0.804 4.493 -5.447 1.00 9.54 N ATOM 373 CA GLU A 24 -0.303 4.263 -6.410 1.00 11.81 C ATOM 374 C GLU A 24 -0.185 2.960 -7.208 1.00 11.14 C ATOM 375 O GLU A 24 -1.085 2.222 -7.378 1.00 10.62 O ATOM 376 CB GLU A 24 -0.283 5.377 -7.475 1.00 19.24 C ATOM 377 CG GLU A 24 -1.472 5.184 -8.491 1.00 27.76 C ATOM 378 CD GLU A 24 -1.650 6.314 -9.449 1.00 32.92 C ATOM 379 OE1 GLU A 24 -0.616 6.579 -10.120 1.00 36.51 O ATOM 380 OE2 GLU A 24 -2.764 6.901 -9.583 1.00 34.80 O ATOM 0 H GLU A 24 1.315 5.362 -5.601 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.206 4.233 -5.801 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.362 6.352 -6.993 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.667 5.362 -8.009 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -1.307 4.267 -9.056 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.396 5.050 -7.929 1.00 27.76 H new ATOM 387 N ASN A 25 1.057 2.593 -7.622 1.00 9.43 N ATOM 388 CA ASN A 25 1.448 1.386 -8.270 1.00 10.96 C ATOM 389 C ASN A 25 1.194 0.184 -7.427 1.00 9.68 C ATOM 390 O ASN A 25 0.559 -0.789 -7.908 1.00 9.33 O ATOM 391 CB ASN A 25 2.944 1.315 -8.710 1.00 16.78 C ATOM 392 CG ASN A 25 3.120 0.426 -9.942 1.00 22.31 C ATOM 393 OD1 ASN A 25 3.456 -0.762 -9.840 1.00 25.66 O ATOM 394 ND2 ASN A 25 2.884 1.003 -11.121 1.00 24.70 N ATOM 0 H ASN A 25 1.855 3.213 -7.482 1.00 9.43 H new ATOM 0 HA ASN A 25 0.826 1.392 -9.165 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.309 2.319 -8.928 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.548 0.927 -7.890 1.00 16.78 H new ATOM 0 HD21 ASN A 25 2.978 0.463 -11.981 1.00 24.70 H new ATOM 0 HD22 ASN A 25 2.609 1.984 -11.163 1.00 24.70 H new ATOM 401 N VAL A 26 1.545 0.142 -6.192 1.00 6.52 N ATOM 402 CA VAL A 26 1.128 -0.891 -5.252 1.00 5.53 C ATOM 403 C VAL A 26 -0.399 -0.916 -5.123 1.00 4.42 C ATOM 404 O VAL A 26 -0.968 -2.021 -5.155 1.00 3.40 O ATOM 405 CB VAL A 26 1.768 -0.748 -3.830 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.130 -1.676 -2.757 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.306 -1.004 -3.959 1.00 8.12 C ATOM 0 H VAL A 26 2.154 0.844 -5.771 1.00 6.52 H new ATOM 0 HA VAL A 26 1.490 -1.831 -5.669 1.00 5.53 H new ATOM 0 HB VAL A 26 1.573 0.263 -3.473 1.00 3.86 H new ATOM 0 HG11 VAL A 26 1.626 -1.520 -1.799 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.070 -1.443 -2.659 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.246 -2.716 -3.060 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.774 -0.910 -2.979 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.476 -2.008 -4.347 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.741 -0.273 -4.641 1.00 8.12 H new ATOM 417 N LYS A 27 -1.107 0.210 -5.120 1.00 2.64 N ATOM 418 CA LYS A 27 -2.607 0.187 -5.021 1.00 4.14 C ATOM 419 C LYS A 27 -3.204 -0.476 -6.269 1.00 5.58 C ATOM 420 O LYS A 27 -4.126 -1.333 -6.172 1.00 4.11 O ATOM 421 CB LYS A 27 -3.222 1.576 -4.767 1.00 3.97 C ATOM 422 CG LYS A 27 -2.775 2.263 -3.466 1.00 7.45 C ATOM 423 CD LYS A 27 -3.331 3.704 -3.310 1.00 9.02 C ATOM 424 CE LYS A 27 -3.088 4.236 -1.883 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.655 5.621 -1.752 1.00 15.47 N ATOM 0 H LYS A 27 -0.700 1.143 -5.183 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.864 -0.408 -4.145 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.972 2.225 -5.606 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.307 1.478 -4.753 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.099 1.662 -2.616 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.686 2.296 -3.436 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -2.853 4.363 -4.035 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.399 3.712 -3.528 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -3.553 3.573 -1.154 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -2.020 4.249 -1.667 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.050 6.186 -1.122 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.693 6.070 -2.689 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.614 5.567 -1.354 1.00 15.47 H new ATOM 439 N ALA A 28 -2.630 -0.186 -7.406 1.00 6.61 N ATOM 440 CA ALA A 28 -3.115 -0.752 -8.652 1.00 7.74 C ATOM 441 C ALA A 28 -2.854 -2.194 -8.781 1.00 9.17 C ATOM 442 O ALA A 28 -3.648 -3.034 -9.219 1.00 11.45 O ATOM 443 CB ALA A 28 -2.318 0.027 -9.756 1.00 7.68 C ATOM 0 H ALA A 28 -1.828 0.436 -7.503 1.00 6.61 H new ATOM 0 HA ALA A 28 -4.198 -0.652 -8.723 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.616 -0.332 -10.741 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.534 1.092 -9.677 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.249 -0.138 -9.618 1.00 7.68 H new ATOM 449 N LYS A 29 -1.707 -2.629 -8.292 1.00 8.96 N ATOM 450 CA LYS A 29 -1.374 -4.056 -8.080 1.00 7.90 C ATOM 451 C LYS A 29 -2.317 -4.790 -7.017 1.00 6.92 C ATOM 452 O LYS A 29 -2.665 -5.923 -7.197 1.00 6.87 O ATOM 453 CB LYS A 29 0.120 -4.013 -7.686 1.00 10.28 C ATOM 454 CG LYS A 29 0.871 -5.387 -7.491 1.00 14.94 C ATOM 455 CD LYS A 29 2.406 -5.405 -7.520 1.00 19.69 C ATOM 456 CE LYS A 29 2.918 -5.824 -8.924 1.00 22.63 C ATOM 457 NZ LYS A 29 4.442 -5.683 -8.924 1.00 24.98 N ATOM 0 H LYS A 29 -0.953 -1.998 -8.020 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.548 -4.665 -8.967 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.652 -3.447 -8.451 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.205 -3.450 -6.756 1.00 10.28 H new ATOM 0 HG2 LYS A 29 0.555 -5.802 -6.534 1.00 14.94 H new ATOM 0 HG3 LYS A 29 0.519 -6.068 -8.266 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.792 -4.418 -7.265 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.782 -6.098 -6.767 1.00 19.69 H new ATOM 0 HE2 LYS A 29 2.629 -6.851 -9.146 1.00 22.63 H new ATOM 0 HE3 LYS A 29 2.476 -5.195 -9.696 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.836 -6.173 -9.753 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.697 -4.676 -8.963 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 4.830 -6.105 -8.056 1.00 24.98 H new ATOM 471 N ILE A 30 -2.749 -4.093 -5.953 1.00 4.57 N ATOM 472 CA ILE A 30 -3.733 -4.568 -4.956 1.00 5.58 C ATOM 473 C ILE A 30 -5.080 -4.710 -5.608 1.00 7.26 C ATOM 474 O ILE A 30 -5.833 -5.656 -5.405 1.00 9.46 O ATOM 475 CB ILE A 30 -3.812 -3.713 -3.736 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.479 -3.827 -2.949 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.976 -4.125 -2.783 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.185 -2.832 -1.800 1.00 2.00 C ATOM 0 H ILE A 30 -2.414 -3.151 -5.753 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.388 -5.540 -4.604 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.997 -2.693 -4.072 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.432 -4.832 -2.531 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.666 -3.743 -3.670 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.984 -3.468 -1.913 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.926 -4.040 -3.311 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.833 -5.156 -2.458 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.213 -3.058 -1.363 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.179 -1.815 -2.192 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.956 -2.921 -1.035 1.00 2.00 H new ATOM 490 N GLN A 31 -5.463 -3.827 -6.529 1.00 7.06 N ATOM 491 CA GLN A 31 -6.630 -3.918 -7.379 1.00 8.67 C ATOM 492 C GLN A 31 -6.537 -5.182 -8.245 1.00 10.90 C ATOM 493 O GLN A 31 -7.493 -5.882 -8.463 1.00 9.63 O ATOM 494 CB GLN A 31 -7.010 -2.614 -8.109 1.00 9.12 C ATOM 495 CG GLN A 31 -8.419 -2.705 -8.688 1.00 10.76 C ATOM 496 CD GLN A 31 -8.731 -1.499 -9.493 1.00 13.78 C ATOM 497 OE1 GLN A 31 -7.815 -0.802 -9.985 1.00 14.48 O ATOM 498 NE2 GLN A 31 -10.070 -1.183 -9.703 1.00 14.76 N ATOM 0 H GLN A 31 -4.926 -2.978 -6.706 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.507 -4.038 -6.743 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.951 -1.774 -7.417 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -6.296 -2.419 -8.909 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.506 -3.596 -9.309 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -9.144 -2.808 -7.881 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -10.801 -1.764 -9.293 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -10.320 -0.371 -10.267 1.00 14.76 H new ATOM 507 N ASP A 32 -5.361 -5.380 -8.844 1.00 10.93 N ATOM 508 CA ASP A 32 -5.049 -6.451 -9.715 1.00 14.01 C ATOM 509 C ASP A 32 -5.237 -7.868 -9.060 1.00 14.04 C ATOM 510 O ASP A 32 -5.950 -8.690 -9.508 1.00 13.39 O ATOM 511 CB ASP A 32 -3.640 -6.253 -10.257 1.00 18.01 C ATOM 512 CG ASP A 32 -3.438 -7.020 -11.556 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.151 -6.762 -12.549 1.00 26.29 O ATOM 514 OD2 ASP A 32 -2.513 -7.897 -11.655 1.00 25.17 O ATOM 0 H ASP A 32 -4.574 -4.745 -8.708 1.00 10.93 H new ATOM 0 HA ASP A 32 -5.762 -6.433 -10.539 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.458 -5.192 -10.426 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -2.913 -6.587 -9.517 1.00 18.01 H new ATOM 519 N LYS A 33 -4.486 -8.007 -7.931 1.00 14.22 N ATOM 520 CA LYS A 33 -4.672 -9.123 -6.955 1.00 14.00 C ATOM 521 C LYS A 33 -5.945 -9.311 -6.144 1.00 12.37 C ATOM 522 O LYS A 33 -6.546 -10.414 -6.200 1.00 12.17 O ATOM 523 CB LYS A 33 -3.463 -9.020 -5.969 1.00 18.62 C ATOM 524 CG LYS A 33 -3.286 -10.268 -5.107 1.00 24.00 C ATOM 525 CD LYS A 33 -1.918 -10.440 -4.336 1.00 27.61 C ATOM 526 CE LYS A 33 -0.636 -10.681 -5.194 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.818 -11.959 -5.933 1.00 30.06 N ATOM 0 H LYS A 33 -3.743 -7.358 -7.673 1.00 14.22 H new ATOM 0 HA LYS A 33 -4.749 -9.997 -7.602 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -2.550 -8.847 -6.539 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -3.603 -8.155 -5.321 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -4.090 -10.284 -4.371 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -3.422 -11.140 -5.747 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -1.757 -9.547 -3.733 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.023 -11.277 -3.645 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.481 -9.856 -5.889 1.00 27.64 H new ATOM 0 HE3 LYS A 33 0.247 -10.731 -4.557 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.066 -12.207 -6.421 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.067 -12.715 -5.263 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.580 -11.850 -6.632 1.00 30.06 H new ATOM 541 N GLU A 34 -6.526 -8.294 -5.426 1.00 10.11 N ATOM 542 CA GLU A 34 -7.634 -8.522 -4.522 1.00 10.07 C ATOM 543 C GLU A 34 -8.877 -7.769 -4.881 1.00 9.32 C ATOM 544 O GLU A 34 -9.906 -7.963 -4.229 1.00 11.61 O ATOM 545 CB GLU A 34 -7.318 -7.911 -3.059 1.00 14.77 C ATOM 546 CG GLU A 34 -6.140 -8.714 -2.445 1.00 18.75 C ATOM 547 CD GLU A 34 -6.718 -10.091 -2.039 1.00 22.28 C ATOM 548 OE1 GLU A 34 -7.929 -10.269 -1.815 1.00 21.95 O ATOM 549 OE2 GLU A 34 -5.955 -11.095 -2.095 1.00 25.19 O ATOM 0 H GLU A 34 -6.223 -7.321 -5.478 1.00 10.11 H new ATOM 0 HA GLU A 34 -7.770 -9.603 -4.565 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.060 -6.855 -3.135 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.199 -7.978 -2.420 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -5.331 -8.829 -3.166 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -5.725 -8.196 -1.580 1.00 18.75 H new ATOM 556 N GLY A 35 -8.877 -6.957 -6.006 1.00 7.22 N ATOM 557 CA GLY A 35 -10.001 -6.297 -6.578 1.00 6.29 C ATOM 558 C GLY A 35 -10.374 -4.954 -5.927 1.00 6.93 C ATOM 559 O GLY A 35 -11.450 -4.489 -6.182 1.00 7.41 O ATOM 0 H GLY A 35 -8.019 -6.771 -6.526 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -9.802 -6.127 -7.636 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -10.862 -6.963 -6.519 1.00 6.29 H new ATOM 563 N ILE A 36 -9.554 -4.370 -5.049 1.00 5.86 N ATOM 564 CA ILE A 36 -9.945 -3.234 -4.267 1.00 6.07 C ATOM 565 C ILE A 36 -9.579 -1.939 -5.034 1.00 6.36 C ATOM 566 O ILE A 36 -8.408 -1.792 -5.337 1.00 6.18 O ATOM 567 CB ILE A 36 -9.222 -3.301 -2.861 1.00 7.47 C ATOM 568 CG1 ILE A 36 -9.381 -4.703 -2.131 1.00 8.52 C ATOM 569 CG2 ILE A 36 -9.709 -2.096 -2.066 1.00 7.36 C ATOM 570 CD1 ILE A 36 -8.434 -4.730 -0.939 1.00 9.49 C ATOM 0 H ILE A 36 -8.600 -4.686 -4.873 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.022 -3.235 -4.097 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.140 -3.240 -2.976 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -10.410 -4.845 -1.802 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.151 -5.517 -2.818 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.238 -2.094 -1.083 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.446 -1.180 -2.596 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -10.791 -2.150 -1.950 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -8.527 -5.685 -0.422 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -7.409 -4.603 -1.286 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -8.688 -3.921 -0.254 1.00 9.49 H new ATOM 582 N PRO A 37 -10.456 -0.976 -5.389 1.00 8.65 N ATOM 583 CA PRO A 37 -10.092 0.196 -6.128 1.00 9.18 C ATOM 584 C PRO A 37 -9.020 1.101 -5.403 1.00 9.85 C ATOM 585 O PRO A 37 -9.221 1.266 -4.192 1.00 8.51 O ATOM 586 CB PRO A 37 -11.411 0.957 -6.127 1.00 11.42 C ATOM 587 CG PRO A 37 -12.545 -0.025 -5.890 1.00 9.27 C ATOM 588 CD PRO A 37 -11.884 -0.984 -4.999 1.00 8.33 C ATOM 0 HA PRO A 37 -9.655 -0.056 -7.094 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.405 1.721 -5.349 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.550 1.471 -7.078 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.411 0.446 -5.424 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.893 -0.488 -6.813 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.006 -0.696 -3.955 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.314 -1.980 -5.108 1.00 8.33 H new ATOM 596 N PRO A 38 -7.930 1.648 -6.023 1.00 8.71 N ATOM 597 CA PRO A 38 -7.076 2.649 -5.350 1.00 9.08 C ATOM 598 C PRO A 38 -7.760 3.706 -4.467 1.00 9.28 C ATOM 599 O PRO A 38 -7.253 3.994 -3.355 1.00 6.50 O ATOM 600 CB PRO A 38 -6.176 3.292 -6.412 1.00 10.31 C ATOM 601 CG PRO A 38 -6.185 2.236 -7.525 1.00 10.81 C ATOM 602 CD PRO A 38 -7.480 1.498 -7.401 1.00 12.00 C ATOM 0 HA PRO A 38 -6.510 2.091 -4.604 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.570 4.249 -6.755 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -5.170 3.478 -6.035 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -6.098 2.705 -8.505 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.340 1.556 -7.421 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.220 1.900 -8.093 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.348 0.445 -7.651 1.00 12.00 H new ATOM 610 N ASP A 39 -8.887 4.275 -4.870 1.00 11.20 N ATOM 611 CA ASP A 39 -9.428 5.385 -4.159 1.00 14.96 C ATOM 612 C ASP A 39 -10.255 4.964 -2.956 1.00 13.99 C ATOM 613 O ASP A 39 -10.849 5.786 -2.324 1.00 13.75 O ATOM 614 CB ASP A 39 -10.316 6.209 -5.104 1.00 24.16 C ATOM 615 CG ASP A 39 -9.451 6.672 -6.273 1.00 31.06 C ATOM 616 OD1 ASP A 39 -9.269 5.884 -7.284 1.00 34.22 O ATOM 617 OD2 ASP A 39 -9.040 7.845 -6.231 1.00 35.55 O ATOM 0 H ASP A 39 -9.429 3.977 -5.681 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.587 5.974 -3.794 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -11.152 5.609 -5.462 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.740 7.066 -4.580 1.00 24.16 H new ATOM 622 N GLN A 40 -10.245 3.630 -2.596 1.00 11.60 N ATOM 623 CA GLN A 40 -10.737 3.113 -1.325 1.00 10.76 C ATOM 624 C GLN A 40 -9.600 2.712 -0.441 1.00 8.01 C ATOM 625 O GLN A 40 -9.816 2.237 0.648 1.00 8.96 O ATOM 626 CB GLN A 40 -11.711 1.891 -1.643 1.00 11.14 C ATOM 627 CG GLN A 40 -13.040 2.259 -2.322 1.00 14.85 C ATOM 628 CD GLN A 40 -14.021 1.089 -2.277 1.00 16.11 C ATOM 629 OE1 GLN A 40 -13.630 -0.053 -1.929 1.00 20.52 O ATOM 630 NE2 GLN A 40 -15.342 1.318 -2.532 1.00 18.16 N ATOM 0 H GLN A 40 -9.884 2.900 -3.210 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.288 3.881 -0.782 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.181 1.184 -2.282 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.932 1.374 -0.709 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.478 3.125 -1.826 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.856 2.544 -3.358 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -15.653 2.247 -2.814 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -16.018 0.560 -2.440 1.00 18.16 H new ATOM 639 N GLN A 41 -8.363 2.851 -0.870 1.00 6.52 N ATOM 640 CA GLN A 41 -7.194 2.349 -0.169 1.00 3.87 C ATOM 641 C GLN A 41 -6.436 3.453 0.556 1.00 4.79 C ATOM 642 O GLN A 41 -6.022 4.478 -0.009 1.00 6.34 O ATOM 643 CB GLN A 41 -6.233 1.543 -1.182 1.00 4.20 C ATOM 644 CG GLN A 41 -6.756 0.293 -1.982 1.00 3.20 C ATOM 645 CD GLN A 41 -5.604 -0.363 -2.828 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.439 -0.441 -2.385 1.00 5.21 O ATOM 647 NE2 GLN A 41 -5.961 -0.725 -4.075 1.00 7.13 N ATOM 0 H GLN A 41 -8.134 3.330 -1.741 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.544 1.659 0.599 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.871 2.262 -1.917 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.369 1.213 -0.606 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.165 -0.441 -1.288 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.569 0.595 -2.642 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -6.932 -0.635 -4.374 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.260 -1.089 -4.721 1.00 7.13 H new ATOM 656 N ARG A 42 -6.221 3.405 1.858 1.00 5.73 N ATOM 657 CA ARG A 42 -5.345 4.268 2.604 1.00 6.97 C ATOM 658 C ARG A 42 -4.258 3.409 3.212 1.00 7.15 C ATOM 659 O ARG A 42 -4.416 2.801 4.258 1.00 7.33 O ATOM 660 CB ARG A 42 -6.149 4.940 3.779 1.00 13.23 C ATOM 661 CG ARG A 42 -5.392 5.890 4.689 1.00 21.27 C ATOM 662 CD ARG A 42 -6.341 6.393 5.774 1.00 26.14 C ATOM 663 NE ARG A 42 -5.520 6.649 7.015 1.00 32.26 N ATOM 664 CZ ARG A 42 -5.895 6.355 8.249 1.00 34.32 C ATOM 665 NH1 ARG A 42 -7.017 5.733 8.527 1.00 35.30 N ATOM 666 NH2 ARG A 42 -5.177 6.724 9.314 1.00 36.39 N ATOM 0 H ARG A 42 -6.685 2.718 2.452 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.929 5.036 1.952 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.987 5.485 3.345 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -6.570 4.146 4.396 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -4.539 5.382 5.139 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -4.997 6.728 4.115 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -6.842 7.306 5.451 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -7.119 5.656 5.974 1.00 26.14 H new ATOM 0 HE ARG A 42 -4.605 7.082 6.892 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -7.645 5.453 7.774 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -7.261 5.529 9.496 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -4.311 7.249 9.189 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -5.495 6.481 10.252 1.00 36.39 H new ATOM 680 N LEU A 43 -3.021 3.479 2.626 1.00 4.65 N ATOM 681 CA LEU A 43 -1.966 2.680 3.140 1.00 3.51 C ATOM 682 C LEU A 43 -1.210 3.332 4.287 1.00 5.56 C ATOM 683 O LEU A 43 -0.876 4.490 4.170 1.00 4.19 O ATOM 684 CB LEU A 43 -0.937 2.315 2.044 1.00 3.74 C ATOM 685 CG LEU A 43 -1.590 1.412 0.866 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.745 1.269 -0.464 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.851 -0.013 1.427 1.00 6.41 C ATOM 0 H LEU A 43 -2.779 4.070 1.830 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.463 1.785 3.515 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.527 3.229 1.614 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.105 1.774 2.495 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.496 1.943 0.575 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -1.286 0.643 -1.173 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.583 2.255 -0.900 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.217 0.810 -0.236 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.291 -0.636 0.648 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -0.909 -0.453 1.755 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.536 0.049 2.272 1.00 6.41 H new ATOM 699 N ILE A 44 -0.906 2.547 5.310 1.00 4.58 N ATOM 700 CA ILE A 44 -0.116 2.995 6.499 1.00 5.55 C ATOM 701 C ILE A 44 1.185 2.245 6.661 1.00 5.46 C ATOM 702 O ILE A 44 1.157 1.049 6.776 1.00 6.04 O ATOM 703 CB ILE A 44 -0.926 3.112 7.783 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.175 3.969 7.581 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.017 3.674 8.948 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.514 3.257 7.321 1.00 13.90 C ATOM 0 H ILE A 44 -1.193 1.569 5.360 1.00 4.58 H new ATOM 0 HA ILE A 44 0.168 4.023 6.276 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.269 2.117 8.066 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -2.297 4.593 8.466 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -1.986 4.639 6.742 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -0.605 3.754 9.862 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.821 2.997 9.114 1.00 7.39 H new ATOM 0 HG23 ILE A 44 0.361 4.659 8.672 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -4.303 3.999 7.199 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -3.437 2.657 6.414 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -3.752 2.610 8.165 1.00 13.90 H new ATOM 718 N PHE A 45 2.301 2.959 6.750 1.00 6.75 N ATOM 719 CA PHE A 45 3.562 2.339 7.057 1.00 4.70 C ATOM 720 C PHE A 45 4.421 3.255 7.926 1.00 6.34 C ATOM 721 O PHE A 45 4.554 4.446 7.697 1.00 5.45 O ATOM 722 CB PHE A 45 4.236 1.913 5.727 1.00 5.51 C ATOM 723 CG PHE A 45 5.702 1.727 5.775 1.00 5.98 C ATOM 724 CD1 PHE A 45 6.240 0.601 6.408 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.517 2.700 5.232 1.00 5.87 C ATOM 726 CE1 PHE A 45 7.653 0.439 6.417 1.00 6.68 C ATOM 727 CE2 PHE A 45 7.884 2.568 5.292 1.00 6.64 C ATOM 728 CZ PHE A 45 8.491 1.433 5.867 1.00 6.84 C ATOM 0 H PHE A 45 2.347 3.969 6.612 1.00 6.75 H new ATOM 0 HA PHE A 45 3.419 1.439 7.655 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.782 0.979 5.395 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.009 2.664 4.971 1.00 5.51 H new ATOM 0 HD1 PHE A 45 5.597 -0.128 6.879 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.080 3.567 4.759 1.00 5.87 H new ATOM 0 HE1 PHE A 45 8.088 -0.451 6.848 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.508 3.352 4.889 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.566 1.327 5.886 1.00 6.84 H new ATOM 738 N ALA A 46 5.038 2.565 8.907 1.00 6.53 N ATOM 739 CA ALA A 46 5.805 3.187 10.042 1.00 7.15 C ATOM 740 C ALA A 46 4.962 4.200 10.818 1.00 9.00 C ATOM 741 O ALA A 46 5.459 5.213 11.250 1.00 11.15 O ATOM 742 CB ALA A 46 7.077 3.869 9.552 1.00 8.99 C ATOM 0 H ALA A 46 5.026 1.546 8.947 1.00 6.53 H new ATOM 0 HA ALA A 46 6.071 2.368 10.710 1.00 7.15 H new ATOM 0 HB1 ALA A 46 7.605 4.307 10.399 1.00 8.99 H new ATOM 0 HB2 ALA A 46 7.719 3.135 9.065 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.818 4.654 8.841 1.00 8.99 H new ATOM 748 N GLY A 47 3.649 3.957 11.067 1.00 9.35 N ATOM 749 CA GLY A 47 2.778 4.822 11.799 1.00 11.68 C ATOM 750 C GLY A 47 2.170 5.962 11.065 1.00 11.14 C ATOM 751 O GLY A 47 1.457 6.746 11.675 1.00 13.93 O ATOM 0 H GLY A 47 3.181 3.113 10.737 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.970 4.217 12.210 1.00 11.68 H new ATOM 0 HA3 GLY A 47 3.336 5.225 12.644 1.00 11.68 H new ATOM 755 N LYS A 48 2.324 6.137 9.753 1.00 10.47 N ATOM 756 CA LYS A 48 1.936 7.357 9.074 1.00 8.82 C ATOM 757 C LYS A 48 1.484 6.885 7.707 1.00 7.68 C ATOM 758 O LYS A 48 1.910 5.845 7.163 1.00 6.47 O ATOM 759 CB LYS A 48 3.125 8.392 8.888 1.00 9.74 C ATOM 760 CG LYS A 48 4.491 7.865 8.346 1.00 14.14 C ATOM 761 CD LYS A 48 5.546 8.999 8.351 1.00 16.32 C ATOM 762 CE LYS A 48 7.008 8.517 8.465 1.00 20.04 C ATOM 763 NZ LYS A 48 7.499 8.033 7.232 1.00 23.92 N ATOM 0 H LYS A 48 2.723 5.430 9.136 1.00 10.47 H new ATOM 0 HA LYS A 48 1.179 7.885 9.654 1.00 8.82 H new ATOM 0 HB2 LYS A 48 2.780 9.176 8.213 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.310 8.862 9.854 1.00 9.74 H new ATOM 0 HG2 LYS A 48 4.838 7.034 8.961 1.00 14.14 H new ATOM 0 HG3 LYS A 48 4.365 7.481 7.334 1.00 14.14 H new ATOM 0 HD2 LYS A 48 5.439 9.580 7.435 1.00 16.32 H new ATOM 0 HD3 LYS A 48 5.333 9.671 9.182 1.00 16.32 H new ATOM 0 HE2 LYS A 48 7.636 9.339 8.809 1.00 20.04 H new ATOM 0 HE3 LYS A 48 7.074 7.730 9.216 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 8.483 7.719 7.350 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 6.915 7.232 6.916 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 7.460 8.791 6.521 1.00 23.92 H new ATOM 777 N GLN A 49 0.489 7.599 7.106 1.00 8.89 N ATOM 778 CA GLN A 49 -0.037 7.270 5.816 1.00 7.18 C ATOM 779 C GLN A 49 0.786 7.554 4.581 1.00 8.23 C ATOM 780 O GLN A 49 1.391 8.637 4.516 1.00 9.70 O ATOM 781 CB GLN A 49 -1.529 7.750 5.706 1.00 11.67 C ATOM 782 CG GLN A 49 -1.880 9.226 5.625 1.00 15.82 C ATOM 783 CD GLN A 49 -3.378 9.335 5.372 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.178 9.024 6.285 1.00 23.23 O ATOM 785 NE2 GLN A 49 -3.865 9.614 4.124 1.00 20.67 N ATOM 0 H GLN A 49 0.051 8.415 7.532 1.00 8.89 H new ATOM 0 HA GLN A 49 0.019 6.182 5.795 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -1.951 7.274 4.821 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -2.058 7.345 6.569 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -1.611 9.734 6.551 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -1.321 9.708 4.823 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -3.225 9.868 3.372 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -4.868 9.568 3.946 1.00 20.67 H new ATOM 794 N LEU A 50 0.885 6.624 3.563 1.00 6.51 N ATOM 795 CA LEU A 50 1.647 6.918 2.348 1.00 7.41 C ATOM 796 C LEU A 50 0.830 7.564 1.228 1.00 8.27 C ATOM 797 O LEU A 50 -0.379 7.398 1.094 1.00 8.34 O ATOM 798 CB LEU A 50 2.179 5.552 1.784 1.00 7.13 C ATOM 799 CG LEU A 50 2.717 4.653 2.841 1.00 7.53 C ATOM 800 CD1 LEU A 50 3.138 3.356 2.165 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.909 5.211 3.603 1.00 9.11 C ATOM 0 H LEU A 50 0.451 5.701 3.583 1.00 6.51 H new ATOM 0 HA LEU A 50 2.427 7.624 2.633 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.370 5.043 1.260 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.961 5.749 1.050 1.00 7.13 H new ATOM 0 HG LEU A 50 1.927 4.519 3.580 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.539 2.670 2.911 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.274 2.901 1.681 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.903 3.567 1.418 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.233 4.488 4.352 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.726 5.405 2.908 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.623 6.140 4.096 1.00 9.11 H new ATOM 813 N GLU A 51 1.478 8.409 0.405 1.00 9.43 N ATOM 814 CA GLU A 51 0.870 9.186 -0.646 1.00 11.90 C ATOM 815 C GLU A 51 1.216 8.605 -2.004 1.00 11.49 C ATOM 816 O GLU A 51 2.295 8.140 -2.319 1.00 9.88 O ATOM 817 CB GLU A 51 1.426 10.633 -0.631 1.00 16.56 C ATOM 818 CG GLU A 51 0.781 11.558 0.458 1.00 26.06 C ATOM 819 CD GLU A 51 1.521 12.819 0.792 1.00 29.86 C ATOM 820 OE1 GLU A 51 2.621 12.698 1.357 1.00 32.13 O ATOM 821 OE2 GLU A 51 1.025 13.942 0.494 1.00 33.44 O ATOM 0 H GLU A 51 2.484 8.562 0.473 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.207 9.174 -0.479 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.503 10.595 -0.468 1.00 16.56 H new ATOM 0 HB3 GLU A 51 1.268 11.081 -1.612 1.00 16.56 H new ATOM 0 HG2 GLU A 51 -0.221 11.829 0.125 1.00 26.06 H new ATOM 0 HG3 GLU A 51 0.666 10.978 1.373 1.00 26.06 H new ATOM 828 N ASP A 52 0.184 8.752 -2.877 1.00 12.71 N ATOM 829 CA ASP A 52 0.003 8.163 -4.162 1.00 16.56 C ATOM 830 C ASP A 52 1.255 8.344 -5.127 1.00 15.83 C ATOM 831 O ASP A 52 1.695 7.375 -5.747 1.00 17.21 O ATOM 832 CB ASP A 52 -1.439 8.613 -4.779 1.00 21.05 C ATOM 833 CG ASP A 52 -2.536 8.400 -3.843 1.00 25.12 C ATOM 834 OD1 ASP A 52 -3.064 7.227 -3.752 1.00 25.82 O ATOM 835 OD2 ASP A 52 -2.957 9.393 -3.216 1.00 28.37 O ATOM 0 H ASP A 52 -0.604 9.355 -2.640 1.00 12.71 H new ATOM 0 HA ASP A 52 -0.038 7.080 -4.050 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -1.400 9.667 -5.055 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.631 8.051 -5.693 1.00 21.05 H new ATOM 840 N GLY A 53 1.776 9.603 -5.213 1.00 15.00 N ATOM 841 CA GLY A 53 2.832 10.119 -6.074 1.00 11.77 C ATOM 842 C GLY A 53 4.293 9.978 -5.695 1.00 11.10 C ATOM 843 O GLY A 53 5.196 10.339 -6.487 1.00 11.25 O ATOM 0 H GLY A 53 1.415 10.342 -4.610 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.709 9.645 -7.048 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.640 11.183 -6.211 1.00 11.77 H new ATOM 847 N ARG A 54 4.494 9.390 -4.481 1.00 8.53 N ATOM 848 CA ARG A 54 5.803 9.110 -3.889 1.00 9.05 C ATOM 849 C ARG A 54 6.086 7.636 -4.214 1.00 8.96 C ATOM 850 O ARG A 54 5.182 6.893 -4.571 1.00 11.60 O ATOM 851 CB ARG A 54 5.772 9.418 -2.416 1.00 7.97 C ATOM 852 CG ARG A 54 5.204 10.806 -2.114 1.00 9.62 C ATOM 853 CD ARG A 54 5.524 11.206 -0.650 1.00 12.20 C ATOM 854 NE ARG A 54 4.663 12.427 -0.352 1.00 18.23 N ATOM 855 CZ ARG A 54 4.932 13.679 -0.805 1.00 22.08 C ATOM 856 NH1 ARG A 54 5.895 13.962 -1.663 1.00 25.50 N ATOM 857 NH2 ARG A 54 4.098 14.655 -0.395 1.00 23.38 N ATOM 0 H ARG A 54 3.720 9.096 -3.885 1.00 8.53 H new ATOM 0 HA ARG A 54 6.606 9.730 -4.288 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.172 8.665 -1.904 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.782 9.348 -2.013 1.00 7.97 H new ATOM 0 HG2 ARG A 54 5.629 11.538 -2.800 1.00 9.62 H new ATOM 0 HG3 ARG A 54 4.126 10.809 -2.272 1.00 9.62 H new ATOM 0 HD2 ARG A 54 5.296 10.390 0.036 1.00 12.20 H new ATOM 0 HD3 ARG A 54 6.583 11.436 -0.531 1.00 12.20 H new ATOM 0 HE ARG A 54 3.832 12.296 0.224 1.00 18.23 H new ATOM 0 HH11 ARG A 54 6.490 13.217 -2.026 1.00 25.50 H new ATOM 0 HH12 ARG A 54 6.044 14.925 -1.963 1.00 25.50 H new ATOM 0 HH21 ARG A 54 3.317 14.432 0.222 1.00 23.38 H new ATOM 0 HH22 ARG A 54 4.248 15.616 -0.701 1.00 23.38 H new ATOM 871 N THR A 55 7.339 7.162 -4.065 1.00 9.05 N ATOM 872 CA THR A 55 7.880 5.849 -4.311 1.00 9.03 C ATOM 873 C THR A 55 8.118 5.093 -3.005 1.00 8.15 C ATOM 874 O THR A 55 8.086 5.537 -1.868 1.00 5.91 O ATOM 875 CB THR A 55 9.148 5.757 -5.042 1.00 11.15 C ATOM 876 OG1 THR A 55 10.246 6.376 -4.363 1.00 11.95 O ATOM 877 CG2 THR A 55 8.932 6.503 -6.393 1.00 11.71 C ATOM 0 H THR A 55 8.072 7.785 -3.726 1.00 9.05 H new ATOM 0 HA THR A 55 7.103 5.423 -4.946 1.00 9.03 H new ATOM 0 HB THR A 55 9.404 4.704 -5.156 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.186 7.349 -4.463 1.00 11.95 H new ATOM 0 HG21 THR A 55 9.850 6.465 -6.980 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.126 6.024 -6.948 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.669 7.543 -6.197 1.00 11.71 H new ATOM 885 N LEU A 56 8.225 3.766 -3.067 1.00 6.91 N ATOM 886 CA LEU A 56 8.606 2.945 -1.929 1.00 8.29 C ATOM 887 C LEU A 56 10.019 3.313 -1.414 1.00 8.05 C ATOM 888 O LEU A 56 10.393 3.330 -0.255 1.00 10.17 O ATOM 889 CB LEU A 56 8.605 1.413 -2.264 1.00 6.60 C ATOM 890 CG LEU A 56 7.308 0.701 -2.620 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.453 -0.826 -2.885 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.137 0.998 -1.671 1.00 8.64 C ATOM 0 H LEU A 56 8.047 3.231 -3.917 1.00 6.91 H new ATOM 0 HA LEU A 56 7.856 3.146 -1.164 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.292 1.265 -3.097 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.031 0.895 -1.404 1.00 6.60 H new ATOM 0 HG LEU A 56 7.050 1.151 -3.579 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.478 -1.247 -3.131 1.00 9.85 H new ATOM 0 HD12 LEU A 56 8.138 -0.987 -3.717 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.844 -1.315 -1.993 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.254 0.450 -2.000 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.401 0.689 -0.660 1.00 8.64 H new ATOM 0 HD23 LEU A 56 5.924 2.067 -1.679 1.00 8.64 H new ATOM 904 N SER A 57 10.941 3.676 -2.395 1.00 8.92 N ATOM 905 CA SER A 57 12.270 4.324 -2.086 1.00 9.00 C ATOM 906 C SER A 57 12.186 5.580 -1.266 1.00 9.44 C ATOM 907 O SER A 57 13.072 5.803 -0.382 1.00 10.91 O ATOM 908 CB SER A 57 13.182 4.587 -3.326 1.00 10.32 C ATOM 909 OG SER A 57 14.289 5.451 -3.121 1.00 13.59 O ATOM 0 H SER A 57 10.781 3.528 -3.391 1.00 8.92 H new ATOM 0 HA SER A 57 12.742 3.552 -1.478 1.00 9.00 H new ATOM 0 HB2 SER A 57 13.558 3.628 -3.684 1.00 10.32 H new ATOM 0 HB3 SER A 57 12.565 5.004 -4.122 1.00 10.32 H new ATOM 0 HG SER A 57 14.791 5.544 -3.958 1.00 13.59 H new ATOM 915 N ASP A 58 11.230 6.433 -1.490 1.00 9.11 N ATOM 916 CA ASP A 58 11.184 7.696 -0.780 1.00 7.91 C ATOM 917 C ASP A 58 10.705 7.513 0.691 1.00 9.12 C ATOM 918 O ASP A 58 10.875 8.316 1.571 1.00 8.61 O ATOM 919 CB ASP A 58 10.093 8.560 -1.491 1.00 8.41 C ATOM 920 CG ASP A 58 10.487 9.066 -2.801 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.581 9.559 -3.057 1.00 10.05 O ATOM 922 OD2 ASP A 58 9.613 8.930 -3.792 1.00 11.70 O ATOM 0 H ASP A 58 10.470 6.287 -2.154 1.00 9.11 H new ATOM 0 HA ASP A 58 12.179 8.141 -0.780 1.00 7.91 H new ATOM 0 HB2 ASP A 58 9.189 7.962 -1.603 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.840 9.404 -0.850 1.00 8.41 H new ATOM 927 N TYR A 59 10.093 6.321 0.991 1.00 7.97 N ATOM 928 CA TYR A 59 9.624 6.131 2.348 1.00 8.45 C ATOM 929 C TYR A 59 10.630 5.257 3.053 1.00 10.98 C ATOM 930 O TYR A 59 10.471 4.907 4.248 1.00 12.95 O ATOM 931 CB TYR A 59 8.184 5.539 2.407 1.00 7.94 C ATOM 932 CG TYR A 59 7.081 6.557 2.201 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.746 7.446 3.293 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.374 6.685 0.977 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.760 8.461 3.100 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.378 7.640 0.819 1.00 6.52 C ATOM 937 CZ TYR A 59 5.028 8.515 1.867 1.00 6.76 C ATOM 938 OH TYR A 59 3.882 9.264 1.771 1.00 7.63 O ATOM 0 H TYR A 59 9.935 5.548 0.345 1.00 7.97 H new ATOM 0 HA TYR A 59 9.546 7.095 2.850 1.00 8.45 H new ATOM 0 HB2 TYR A 59 8.092 4.763 1.648 1.00 7.94 H new ATOM 0 HB3 TYR A 59 8.041 5.057 3.374 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.239 7.342 4.248 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.615 6.028 0.154 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.566 9.184 3.878 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.861 7.714 -0.126 1.00 6.52 H new ATOM 0 HH TYR A 59 4.088 10.203 1.961 1.00 7.63 H new ATOM 948 N ASN A 60 11.710 4.839 2.356 1.00 12.38 N ATOM 949 CA ASN A 60 12.852 4.061 2.749 1.00 13.94 C ATOM 950 C ASN A 60 12.441 2.614 2.988 1.00 14.16 C ATOM 951 O ASN A 60 13.171 1.911 3.679 1.00 14.26 O ATOM 952 CB ASN A 60 13.739 4.542 3.901 1.00 19.23 C ATOM 953 CG ASN A 60 14.453 5.898 3.486 1.00 22.65 C ATOM 954 OD1 ASN A 60 14.126 6.965 3.877 1.00 25.45 O ATOM 955 ND2 ASN A 60 15.518 5.683 2.653 1.00 24.09 N ATOM 0 H ASN A 60 11.786 5.088 1.370 1.00 12.38 H new ATOM 0 HA ASN A 60 13.509 4.189 1.889 1.00 13.94 H new ATOM 0 HB2 ASN A 60 13.139 4.694 4.798 1.00 19.23 H new ATOM 0 HB3 ASN A 60 14.485 3.784 4.141 1.00 19.23 H new ATOM 0 HD21 ASN A 60 16.082 6.470 2.333 1.00 24.09 H new ATOM 0 HD22 ASN A 60 15.747 4.736 2.352 1.00 24.09 H new ATOM 962 N ILE A 61 11.413 2.124 2.287 1.00 11.08 N ATOM 963 CA ILE A 61 10.923 0.690 2.455 1.00 11.78 C ATOM 964 C ILE A 61 11.950 -0.384 1.903 1.00 13.74 C ATOM 965 O ILE A 61 12.752 -0.082 1.012 1.00 14.60 O ATOM 966 CB ILE A 61 9.522 0.619 1.755 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.550 1.459 2.454 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.996 -0.856 1.580 1.00 13.29 C ATOM 969 CD1 ILE A 61 7.181 1.679 1.712 1.00 11.42 C ATOM 0 H ILE A 61 10.889 2.665 1.599 1.00 11.08 H new ATOM 0 HA ILE A 61 10.835 0.436 3.511 1.00 11.78 H new ATOM 0 HB ILE A 61 9.652 1.011 0.746 1.00 11.80 H new ATOM 0 HG12 ILE A 61 8.347 1.014 3.428 1.00 11.56 H new ATOM 0 HG13 ILE A 61 9.004 2.433 2.637 1.00 11.56 H new ATOM 0 HG21 ILE A 61 8.023 -0.839 1.090 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.700 -1.423 0.971 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.901 -1.327 2.558 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.537 2.316 2.318 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.362 2.157 0.749 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.694 0.717 1.553 1.00 11.42 H new ATOM 981 N GLN A 62 11.957 -1.567 2.587 1.00 13.97 N ATOM 982 CA GLN A 62 12.830 -2.670 2.263 1.00 15.52 C ATOM 983 C GLN A 62 12.167 -3.974 2.307 1.00 13.94 C ATOM 984 O GLN A 62 11.030 -4.069 2.613 1.00 12.15 O ATOM 985 CB GLN A 62 14.135 -2.659 3.138 1.00 19.53 C ATOM 986 CG GLN A 62 13.938 -2.859 4.693 1.00 26.38 C ATOM 987 CD GLN A 62 15.235 -3.159 5.408 1.00 30.61 C ATOM 988 OE1 GLN A 62 15.684 -4.315 5.552 1.00 33.23 O ATOM 989 NE2 GLN A 62 15.880 -2.048 5.795 1.00 32.71 N ATOM 0 H GLN A 62 11.342 -1.754 3.379 1.00 13.97 H new ATOM 0 HA GLN A 62 13.121 -2.516 1.224 1.00 15.52 H new ATOM 0 HB2 GLN A 62 14.798 -3.444 2.774 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.646 -1.710 2.977 1.00 19.53 H new ATOM 0 HG2 GLN A 62 13.493 -1.960 5.118 1.00 26.38 H new ATOM 0 HG3 GLN A 62 13.235 -3.674 4.865 1.00 26.38 H new ATOM 0 HE21 GLN A 62 15.454 -1.133 5.647 1.00 32.71 H new ATOM 0 HE22 GLN A 62 16.796 -2.118 6.238 1.00 32.71 H new ATOM 998 N LYS A 63 12.894 -5.060 1.939 1.00 11.73 N ATOM 999 CA LYS A 63 12.416 -6.420 2.132 1.00 11.97 C ATOM 1000 C LYS A 63 11.558 -6.748 3.355 1.00 10.41 C ATOM 1001 O LYS A 63 11.900 -6.373 4.516 1.00 9.59 O ATOM 1002 CB LYS A 63 13.576 -7.412 2.145 1.00 13.73 C ATOM 1003 CG LYS A 63 13.230 -8.936 2.248 1.00 16.98 C ATOM 1004 CD LYS A 63 14.432 -9.876 2.041 1.00 20.19 C ATOM 1005 CE LYS A 63 13.960 -11.391 2.058 1.00 23.42 C ATOM 1006 NZ LYS A 63 15.120 -12.273 2.118 1.00 25.97 N ATOM 0 H LYS A 63 13.816 -5.001 1.506 1.00 11.73 H new ATOM 0 HA LYS A 63 11.747 -6.510 1.276 1.00 11.97 H new ATOM 0 HB2 LYS A 63 14.157 -7.261 1.235 1.00 13.73 H new ATOM 0 HB3 LYS A 63 14.225 -7.158 2.983 1.00 13.73 H new ATOM 0 HG2 LYS A 63 12.795 -9.132 3.228 1.00 16.98 H new ATOM 0 HG3 LYS A 63 12.466 -9.174 1.507 1.00 16.98 H new ATOM 0 HD2 LYS A 63 14.918 -9.651 1.092 1.00 20.19 H new ATOM 0 HD3 LYS A 63 15.171 -9.710 2.825 1.00 20.19 H new ATOM 0 HE2 LYS A 63 13.312 -11.569 2.916 1.00 23.42 H new ATOM 0 HE3 LYS A 63 13.373 -11.608 1.165 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 14.803 -13.263 2.129 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 15.722 -12.111 1.286 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 15.663 -12.074 2.982 1.00 25.97 H new ATOM 1020 N GLU A 64 10.398 -7.356 3.098 1.00 10.04 N ATOM 1021 CA GLU A 64 9.402 -7.764 4.123 1.00 10.94 C ATOM 1022 C GLU A 64 8.867 -6.777 5.094 1.00 9.74 C ATOM 1023 O GLU A 64 8.465 -7.129 6.188 1.00 9.42 O ATOM 1024 CB GLU A 64 9.508 -9.117 4.683 1.00 18.31 C ATOM 1025 CG GLU A 64 9.677 -10.219 3.558 1.00 24.16 C ATOM 1026 CD GLU A 64 9.883 -11.560 4.200 1.00 29.00 C ATOM 1027 OE1 GLU A 64 9.870 -11.662 5.469 1.00 31.72 O ATOM 1028 OE2 GLU A 64 10.229 -12.557 3.484 1.00 32.61 O ATOM 0 H GLU A 64 10.106 -7.590 2.149 1.00 10.04 H new ATOM 0 HA GLU A 64 8.595 -7.802 3.392 1.00 10.94 H new ATOM 0 HB2 GLU A 64 10.359 -9.161 5.363 1.00 18.31 H new ATOM 0 HB3 GLU A 64 8.617 -9.335 5.272 1.00 18.31 H new ATOM 0 HG2 GLU A 64 8.794 -10.241 2.920 1.00 24.16 H new ATOM 0 HG3 GLU A 64 10.526 -9.975 2.919 1.00 24.16 H new ATOM 1035 N SER A 65 8.787 -5.448 4.707 1.00 6.85 N ATOM 1036 CA SER A 65 8.197 -4.447 5.513 1.00 6.90 C ATOM 1037 C SER A 65 6.755 -4.685 5.517 1.00 4.72 C ATOM 1038 O SER A 65 6.263 -5.368 4.631 1.00 3.91 O ATOM 1039 CB SER A 65 8.457 -2.980 4.940 1.00 7.28 C ATOM 1040 OG SER A 65 9.826 -2.792 4.613 1.00 10.56 O ATOM 0 H SER A 65 9.147 -5.101 3.818 1.00 6.85 H new ATOM 0 HA SER A 65 8.635 -4.499 6.510 1.00 6.90 H new ATOM 0 HB2 SER A 65 7.843 -2.819 4.054 1.00 7.28 H new ATOM 0 HB3 SER A 65 8.152 -2.239 5.679 1.00 7.28 H new ATOM 0 HG SER A 65 10.065 -3.371 3.859 1.00 10.56 H new ATOM 1046 N THR A 66 6.022 -4.118 6.479 1.00 4.48 N ATOM 1047 CA THR A 66 4.578 -4.430 6.615 1.00 3.80 C ATOM 1048 C THR A 66 3.822 -3.161 6.267 1.00 4.60 C ATOM 1049 O THR A 66 3.998 -2.092 6.897 1.00 5.33 O ATOM 1050 CB THR A 66 4.061 -4.933 7.998 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.629 -6.181 8.265 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.578 -5.226 7.891 1.00 3.40 C ATOM 0 H THR A 66 6.384 -3.455 7.165 1.00 4.48 H new ATOM 0 HA THR A 66 4.410 -5.279 5.952 1.00 3.80 H new ATOM 0 HB THR A 66 4.298 -4.182 8.751 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.312 -6.506 9.134 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.206 -5.579 8.853 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.047 -4.317 7.608 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.412 -5.993 7.135 1.00 3.40 H new ATOM 1060 N LEU A 67 3.018 -3.209 5.221 1.00 4.17 N ATOM 1061 CA LEU A 67 2.163 -2.080 4.888 1.00 3.85 C ATOM 1062 C LEU A 67 0.783 -2.397 5.460 1.00 3.80 C ATOM 1063 O LEU A 67 0.363 -3.547 5.356 1.00 5.54 O ATOM 1064 CB LEU A 67 1.901 -1.850 3.396 1.00 7.18 C ATOM 1065 CG LEU A 67 3.081 -1.497 2.437 1.00 9.67 C ATOM 1066 CD1 LEU A 67 2.480 -1.289 1.050 1.00 8.12 C ATOM 1067 CD2 LEU A 67 3.845 -0.310 2.876 1.00 11.66 C ATOM 0 H LEU A 67 2.937 -4.008 4.592 1.00 4.17 H new ATOM 0 HA LEU A 67 2.676 -1.201 5.278 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.428 -2.752 3.008 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.169 -1.047 3.317 1.00 7.18 H new ATOM 0 HG LEU A 67 3.805 -2.312 2.434 1.00 9.67 H new ATOM 0 HD11 LEU A 67 3.272 -1.039 0.344 1.00 8.12 H new ATOM 0 HD12 LEU A 67 1.982 -2.204 0.728 1.00 8.12 H new ATOM 0 HD13 LEU A 67 1.756 -0.475 1.086 1.00 8.12 H new ATOM 0 HD21 LEU A 67 4.652 -0.115 2.169 1.00 11.66 H new ATOM 0 HD22 LEU A 67 3.182 0.554 2.918 1.00 11.66 H new ATOM 0 HD23 LEU A 67 4.265 -0.493 3.865 1.00 11.66 H new ATOM 1079 N HIS A 68 0.127 -1.415 6.070 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.228 -1.586 6.546 1.00 4.17 C ATOM 1081 C HIS A 68 -2.164 -1.016 5.496 1.00 5.32 C ATOM 1082 O HIS A 68 -1.873 -0.054 4.799 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.552 -0.895 7.938 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.634 -1.461 8.886 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.698 -1.144 9.044 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -0.865 -2.544 9.701 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.229 -2.044 9.885 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.294 -2.900 10.321 1.00 16.30 N ATOM 0 H HIS A 68 0.520 -0.490 6.244 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.362 -2.655 6.712 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.429 0.186 7.874 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.584 -1.082 8.235 1.00 5.57 H new ATOM 0 HD1 HIS A 68 1.190 -0.367 8.602 1.00 13.74 H new ATOM 0 HD2 HIS A 68 -1.818 -3.036 9.830 1.00 12.79 H new ATOM 0 HE1 HIS A 68 2.270 -2.075 10.172 1.00 14.75 H new ATOM 1096 N LEU A 69 -3.333 -1.649 5.285 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.306 -1.187 4.318 1.00 3.97 C ATOM 1098 C LEU A 69 -5.640 -0.931 5.029 1.00 5.07 C ATOM 1099 O LEU A 69 -6.197 -1.779 5.693 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.411 -2.140 3.103 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.587 -1.863 2.165 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.600 -0.483 1.464 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.665 -2.904 1.054 1.00 9.96 C ATOM 0 H LEU A 69 -3.615 -2.491 5.786 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.978 -0.240 3.890 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.486 -2.077 2.530 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.491 -3.164 3.469 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.437 -1.896 2.846 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.481 -0.407 0.827 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.626 0.306 2.215 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.702 -0.376 0.856 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.511 -2.680 0.404 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -4.744 -2.884 0.471 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -5.796 -3.894 1.491 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.166 0.290 4.923 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.379 0.699 5.617 1.00 6.26 C ATOM 1117 C VAL A 70 -8.376 1.269 4.560 1.00 9.22 C ATOM 1118 O VAL A 70 -8.010 1.926 3.592 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.059 1.787 6.647 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -8.306 2.223 7.446 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.081 1.193 7.747 1.00 8.54 C ATOM 0 H VAL A 70 -5.756 1.026 4.348 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.813 -0.156 6.135 1.00 6.26 H new ATOM 0 HB VAL A 70 -6.642 2.623 6.086 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -8.027 2.995 8.163 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -9.057 2.617 6.762 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -8.715 1.365 7.979 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -5.850 1.963 8.483 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -6.561 0.350 8.243 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -5.159 0.857 7.271 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.733 1.068 4.656 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.789 1.708 3.906 1.00 16.06 C ATOM 1133 C LEU A 71 -10.768 3.260 4.063 1.00 18.09 C ATOM 1134 O LEU A 71 -10.650 3.835 5.123 1.00 19.26 O ATOM 1135 CB LEU A 71 -12.107 1.131 4.407 1.00 17.10 C ATOM 1136 CG LEU A 71 -13.261 1.574 3.465 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -13.081 1.257 1.990 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -14.586 0.939 4.021 1.00 19.57 C ATOM 0 H LEU A 71 -10.110 0.394 5.323 1.00 12.71 H new ATOM 0 HA LEU A 71 -10.654 1.514 2.842 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -12.050 0.043 4.442 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -12.302 1.473 5.424 1.00 17.10 H new ATOM 0 HG LEU A 71 -13.282 2.664 3.478 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -13.948 1.613 1.433 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -12.183 1.751 1.619 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -12.983 0.179 1.859 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -15.423 1.228 3.385 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -14.494 -0.147 4.029 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -14.762 1.295 5.036 1.00 19.57 H new ATOM 1150 N ARG A 72 -10.990 3.951 2.943 1.00 21.47 N ATOM 1151 CA ARG A 72 -11.067 5.384 2.930 1.00 25.83 C ATOM 1152 C ARG A 72 -12.390 5.760 2.235 1.00 27.74 C ATOM 1153 O ARG A 72 -12.887 5.036 1.304 1.00 30.65 O ATOM 1154 CB ARG A 72 -9.852 6.097 2.343 1.00 28.49 C ATOM 1155 CG ARG A 72 -9.818 6.222 0.827 1.00 31.79 C ATOM 1156 CD ARG A 72 -8.503 6.696 0.402 1.00 34.05 C ATOM 1157 NE ARG A 72 -8.441 8.193 0.636 1.00 35.08 N ATOM 1158 CZ ARG A 72 -7.774 9.082 -0.128 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -6.975 8.718 -1.137 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -7.920 10.389 0.182 1.00 35.02 N ATOM 0 H ARG A 72 -11.119 3.518 2.028 1.00 21.47 H new ATOM 0 HA ARG A 72 -11.056 5.742 3.960 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -9.801 7.098 2.771 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -8.955 5.567 2.664 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -10.033 5.257 0.368 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -10.591 6.914 0.492 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -7.717 6.191 0.963 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -8.339 6.469 -0.651 1.00 34.05 H new ATOM 0 HE ARG A 72 -8.948 8.560 1.442 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -6.849 7.730 -1.357 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -6.492 9.428 -1.686 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -8.514 10.664 0.964 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -7.436 11.100 -0.366 1.00 35.02 H new ATOM 1174 N LEU A 73 -13.030 6.846 2.736 1.00 28.93 N ATOM 1175 CA LEU A 73 -14.391 7.220 2.338 1.00 30.76 C ATOM 1176 C LEU A 73 -14.291 8.660 1.805 1.00 32.18 C ATOM 1177 O LEU A 73 -13.415 9.435 2.204 1.00 32.31 O ATOM 1178 CB LEU A 73 -15.343 7.224 3.587 1.00 30.53 C ATOM 1179 CG LEU A 73 -15.628 5.811 4.186 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -16.403 5.934 5.516 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -16.505 4.879 3.212 1.00 29.11 C ATOM 0 H LEU A 73 -12.613 7.476 3.421 1.00 28.93 H new ATOM 0 HA LEU A 73 -14.787 6.521 1.601 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -14.903 7.852 4.362 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -16.290 7.683 3.305 1.00 30.53 H new ATOM 0 HG LEU A 73 -14.650 5.352 4.331 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -16.593 4.939 5.920 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -15.812 6.508 6.230 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -17.351 6.441 5.339 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -16.669 3.911 3.685 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -17.466 5.356 3.020 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -15.975 4.737 2.270 1.00 29.11 H new ATOM 1193 N ARG A 74 -15.210 9.056 0.858 1.00 33.82 N ATOM 1194 CA ARG A 74 -15.269 10.324 0.223 1.00 35.33 C ATOM 1195 C ARG A 74 -14.988 11.533 1.153 1.00 36.22 C ATOM 1196 O ARG A 74 -15.490 11.622 2.262 1.00 36.70 O ATOM 1197 CB ARG A 74 -16.683 10.542 -0.370 1.00 36.91 C ATOM 1198 CG ARG A 74 -17.240 9.502 -1.364 1.00 38.62 C ATOM 1199 CD ARG A 74 -16.642 9.552 -2.686 1.00 39.75 C ATOM 1200 NE ARG A 74 -17.230 8.411 -3.510 1.00 41.13 N ATOM 1201 CZ ARG A 74 -16.980 8.189 -4.780 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -16.245 9.121 -5.457 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -17.469 7.108 -5.387 1.00 41.93 N ATOM 0 H ARG A 74 -15.947 8.429 0.535 1.00 33.82 H new ATOM 0 HA ARG A 74 -14.484 10.293 -0.532 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -17.383 10.611 0.463 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -16.686 11.511 -0.870 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -17.091 8.505 -0.949 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -18.316 9.650 -1.460 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -16.847 10.511 -3.161 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -15.558 9.455 -2.619 1.00 39.75 H new ATOM 0 HE ARG A 74 -17.867 7.770 -3.038 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -15.910 9.955 -4.975 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -16.031 8.983 -6.445 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -18.042 6.445 -4.865 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -17.270 6.943 -6.374 1.00 41.93 H new ATOM 1217 N GLY A 75 -14.155 12.545 0.706 1.00 36.31 N ATOM 1218 CA GLY A 75 -13.776 13.601 1.619 1.00 36.07 C ATOM 1219 C GLY A 75 -12.718 13.287 2.662 1.00 36.16 C ATOM 1220 O GLY A 75 -12.652 13.915 3.701 1.00 36.26 O ATOM 0 H GLY A 75 -13.771 12.618 -0.236 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -13.423 14.445 1.027 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -14.674 13.931 2.141 1.00 36.07 H new ATOM 1224 N GLY A 76 -11.889 12.298 2.376 1.00 36.05 N ATOM 1225 CA GLY A 76 -10.972 11.749 3.331 1.00 36.19 C ATOM 1226 C GLY A 76 -10.021 10.775 2.707 1.00 36.20 C ATOM 1227 O GLY A 76 -8.828 11.151 2.593 1.00 0.00 O ATOM 1228 OXT GLY A 76 -10.429 9.693 2.316 1.00 0.00 O ATOM 0 H GLY A 76 -11.842 11.855 1.458 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -10.408 12.557 3.797 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -11.530 11.252 4.124 1.00 36.19 H new TER 1232 GLY A 76