USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 629 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 55 THR OG1 : rot -42:sc= 1.29 USER MOD Set 1.2: A 57 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 7 THR OG1 : rot 180:sc=0.000662 USER MOD Set 2.2: A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl 153:sc=-0.00619 (180deg=-0.882) USER MOD Single : A 1 MET N :NH3+ -164:sc= 2.49 (180deg=2.32) USER MOD Single : A 2 GLN : amide:sc=-0.00927 X(o=-0.0093,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 165:sc= 0.879 (180deg=0.514) USER MOD Single : A 12 THR OG1 : rot 180:sc=-0.00914 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 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=-0.08) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 1.36 (180deg=1.36) USER MOD Single : A 29 LYS NZ :NH3+ 153:sc= 1.24 (180deg=1.18) USER MOD Single : A 31 GLN : amide:sc= -0.131 K(o=-0.13,f=-1.6!) USER MOD Single : A 33 LYS NZ :NH3+ 176:sc= 0.842 (180deg=0.83) USER MOD Single : A 40 GLN : amide:sc= -0.109 K(o=-0.11,f=-1.1) USER MOD Single : A 41 GLN : amide:sc= 0.52 K(o=0.52,f=-1.4) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 TYR OH : rot 80:sc= 0.633 USER MOD Single : A 60 ASN : amide:sc=-0.00464 X(o=-0.0046,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 -99:sc= 0 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -0.036 X(o=-0.036,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.323 -7.434 -5.100 1.00 9.67 N ATOM 2 CA MET A 1 11.378 -7.534 -3.645 1.00 10.38 C ATOM 3 C MET A 1 10.025 -7.744 -2.946 1.00 9.62 C ATOM 4 O MET A 1 8.983 -7.219 -3.397 1.00 9.62 O ATOM 5 CB MET A 1 12.016 -6.274 -3.046 1.00 13.77 C ATOM 6 CG MET A 1 11.376 -4.903 -3.214 1.00 16.29 C ATOM 7 SD MET A 1 12.026 -3.621 -2.205 1.00 17.17 S ATOM 8 CE MET A 1 11.004 -3.819 -0.738 1.00 16.11 C ATOM 0 H1 MET A 1 12.277 -7.566 -5.493 1.00 9.67 H new ATOM 0 H2 MET A 1 10.689 -8.168 -5.475 1.00 9.67 H new ATOM 0 H3 MET A 1 10.964 -6.496 -5.370 1.00 9.67 H new ATOM 0 HA MET A 1 11.974 -8.429 -3.465 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.116 -6.448 -1.975 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.025 -6.205 -3.453 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.475 -4.603 -4.257 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.309 -4.994 -3.009 1.00 16.29 H new ATOM 0 HE1 MET A 1 11.548 -3.459 0.136 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.085 -3.245 -0.855 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.759 -4.873 -0.605 1.00 16.11 H new ATOM 20 N GLN A 2 9.893 -8.592 -1.886 1.00 9.27 N ATOM 21 CA GLN A 2 8.634 -8.986 -1.283 1.00 9.07 C ATOM 22 C GLN A 2 8.186 -8.142 -0.152 1.00 8.72 C ATOM 23 O GLN A 2 8.994 -7.770 0.689 1.00 8.22 O ATOM 24 CB GLN A 2 8.708 -10.496 -0.915 1.00 14.46 C ATOM 25 CG GLN A 2 7.611 -11.038 0.020 1.00 17.01 C ATOM 26 CD GLN A 2 7.526 -12.589 -0.016 1.00 20.10 C ATOM 27 OE1 GLN A 2 7.868 -13.238 1.005 1.00 21.89 O ATOM 28 NE2 GLN A 2 7.099 -13.141 -1.177 1.00 19.49 N ATOM 0 H GLN A 2 10.699 -9.021 -1.431 1.00 9.27 H new ATOM 0 HA GLN A 2 7.854 -8.822 -2.027 1.00 9.07 H new ATOM 0 HB2 GLN A 2 8.681 -11.073 -1.840 1.00 14.46 H new ATOM 0 HB3 GLN A 2 9.675 -10.685 -0.449 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.810 -10.710 1.040 1.00 17.01 H new ATOM 0 HG3 GLN A 2 6.648 -10.616 -0.268 1.00 17.01 H new ATOM 0 HE21 GLN A 2 6.839 -12.543 -1.961 1.00 19.49 H new ATOM 0 HE22 GLN A 2 7.037 -14.155 -1.267 1.00 19.49 H new ATOM 37 N ILE A 3 6.898 -7.821 -0.133 1.00 5.87 N ATOM 38 CA ILE A 3 6.392 -7.087 1.020 1.00 5.07 C ATOM 39 C ILE A 3 5.041 -7.729 1.371 1.00 4.01 C ATOM 40 O ILE A 3 4.470 -8.415 0.484 1.00 4.61 O ATOM 41 CB ILE A 3 6.178 -5.593 0.755 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.182 -5.308 -0.383 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.545 -5.005 0.424 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.868 -3.808 -0.482 1.00 10.83 C ATOM 0 H ILE A 3 6.217 -8.042 -0.859 1.00 5.87 H new ATOM 0 HA ILE A 3 7.126 -7.145 1.824 1.00 5.07 H new ATOM 0 HB ILE A 3 5.738 -5.136 1.641 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.596 -5.659 -1.328 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.261 -5.865 -0.212 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.444 -3.938 0.227 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.220 -5.156 1.267 1.00 5.58 H new ATOM 0 HG23 ILE A 3 7.950 -5.500 -0.458 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.162 -3.637 -1.295 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.432 -3.465 0.456 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.787 -3.256 -0.678 1.00 10.83 H new ATOM 56 N PHE A 4 4.503 -7.430 2.573 1.00 4.55 N ATOM 57 CA PHE A 4 3.209 -7.962 2.912 1.00 4.68 C ATOM 58 C PHE A 4 2.302 -6.782 3.128 1.00 5.30 C ATOM 59 O PHE A 4 2.758 -5.727 3.489 1.00 5.58 O ATOM 60 CB PHE A 4 3.248 -8.932 4.124 1.00 4.83 C ATOM 61 CG PHE A 4 4.526 -9.845 4.116 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.507 -10.918 3.275 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.656 -9.692 4.975 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.512 -11.863 3.309 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.730 -10.595 4.915 1.00 10.61 C ATOM 66 CZ PHE A 4 6.651 -11.720 4.089 1.00 8.90 C ATOM 0 H PHE A 4 4.940 -6.845 3.285 1.00 4.55 H new ATOM 0 HA PHE A 4 2.831 -8.585 2.101 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.222 -8.356 5.049 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.356 -9.559 4.114 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.694 -11.030 2.573 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.685 -8.873 5.679 1.00 8.34 H new ATOM 0 HE1 PHE A 4 5.408 -12.751 2.703 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.616 -10.420 5.507 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.446 -12.450 4.059 1.00 8.90 H new ATOM 76 N VAL A 5 1.009 -6.920 2.932 1.00 4.44 N ATOM 77 CA VAL A 5 0.003 -5.859 3.194 1.00 3.87 C ATOM 78 C VAL A 5 -1.031 -6.517 4.107 1.00 4.93 C ATOM 79 O VAL A 5 -1.508 -7.579 3.812 1.00 6.84 O ATOM 80 CB VAL A 5 -0.578 -5.383 1.889 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.449 -4.168 2.278 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.509 -4.838 0.949 1.00 9.13 C ATOM 0 H VAL A 5 0.597 -7.784 2.579 1.00 4.44 H new ATOM 0 HA VAL A 5 0.416 -4.971 3.672 1.00 3.87 H new ATOM 0 HB VAL A 5 -1.101 -6.198 1.388 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.915 -3.753 1.384 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.223 -4.484 2.977 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -0.824 -3.408 2.747 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.051 -4.504 0.018 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.015 -3.998 1.426 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.233 -5.624 0.736 1.00 9.13 H new ATOM 92 N LYS A 6 -1.322 -5.915 5.268 1.00 6.04 N ATOM 93 CA LYS A 6 -2.245 -6.340 6.289 1.00 6.12 C ATOM 94 C LYS A 6 -3.339 -5.350 6.529 1.00 6.57 C ATOM 95 O LYS A 6 -3.148 -4.227 6.961 1.00 5.76 O ATOM 96 CB LYS A 6 -1.530 -6.441 7.668 1.00 7.45 C ATOM 97 CG LYS A 6 -2.301 -7.144 8.734 1.00 11.12 C ATOM 98 CD LYS A 6 -1.674 -6.893 10.090 1.00 14.54 C ATOM 99 CE LYS A 6 -2.405 -7.620 11.198 1.00 18.84 C ATOM 100 NZ LYS A 6 -2.026 -7.077 12.446 1.00 20.55 N ATOM 0 H LYS A 6 -0.867 -5.039 5.524 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.637 -7.291 5.929 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.580 -6.957 7.529 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -1.299 -5.434 8.014 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -3.334 -6.797 8.734 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -2.324 -8.214 8.529 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -0.632 -7.213 10.072 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -1.675 -5.823 10.297 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -3.482 -7.526 11.060 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -2.171 -8.684 11.166 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -2.528 -7.576 13.208 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -1.000 -7.188 12.576 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -2.271 -6.067 12.474 1.00 20.55 H new ATOM 114 N THR A 7 -4.573 -5.787 6.331 1.00 7.41 N ATOM 115 CA THR A 7 -5.736 -4.999 6.607 1.00 7.48 C ATOM 116 C THR A 7 -6.235 -4.924 8.003 1.00 8.75 C ATOM 117 O THR A 7 -5.983 -5.773 8.765 1.00 8.58 O ATOM 118 CB THR A 7 -6.903 -5.221 5.651 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.409 -6.531 5.830 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.496 -4.983 4.169 1.00 9.17 C ATOM 0 H THR A 7 -4.784 -6.716 5.968 1.00 7.41 H new ATOM 0 HA THR A 7 -5.297 -4.018 6.424 1.00 7.48 H new ATOM 0 HB THR A 7 -7.681 -4.493 5.883 1.00 9.61 H new ATOM 0 HG1 THR A 7 -8.161 -6.678 5.219 1.00 11.78 H new ATOM 0 HG21 THR A 7 -7.358 -5.152 3.523 1.00 9.17 H new ATOM 0 HG22 THR A 7 -6.148 -3.957 4.048 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.697 -5.672 3.896 1.00 9.17 H new ATOM 128 N LEU A 8 -7.084 -3.910 8.301 1.00 9.84 N ATOM 129 CA LEU A 8 -7.811 -3.861 9.568 1.00 14.15 C ATOM 130 C LEU A 8 -8.610 -5.090 9.861 1.00 17.37 C ATOM 131 O LEU A 8 -8.621 -5.464 11.032 1.00 17.01 O ATOM 132 CB LEU A 8 -8.803 -2.681 9.586 1.00 16.63 C ATOM 133 CG LEU A 8 -8.052 -1.299 9.502 1.00 18.88 C ATOM 134 CD1 LEU A 8 -9.146 -0.241 9.236 1.00 19.31 C ATOM 135 CD2 LEU A 8 -7.219 -0.958 10.768 1.00 18.59 C ATOM 0 H LEU A 8 -7.273 -3.125 7.677 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.032 -3.758 10.323 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -9.495 -2.772 8.749 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -9.399 -2.718 10.498 1.00 16.63 H new ATOM 0 HG LEU A 8 -7.309 -1.330 8.705 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -8.689 0.746 9.167 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -9.655 -0.472 8.300 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -9.867 -0.250 10.053 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -6.732 0.008 10.634 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -7.877 -0.915 11.636 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -6.463 -1.727 10.924 1.00 18.59 H new ATOM 147 N THR A 9 -9.282 -5.704 8.896 1.00 18.33 N ATOM 148 CA THR A 9 -10.113 -6.887 9.158 1.00 19.24 C ATOM 149 C THR A 9 -9.278 -8.182 9.088 1.00 19.48 C ATOM 150 O THR A 9 -9.829 -9.339 9.198 1.00 23.14 O ATOM 151 CB THR A 9 -11.277 -6.907 8.190 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.842 -6.892 6.821 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.144 -5.722 8.370 1.00 19.70 C ATOM 0 H THR A 9 -9.272 -5.407 7.920 1.00 18.33 H new ATOM 0 HA THR A 9 -10.510 -6.831 10.172 1.00 19.24 H new ATOM 0 HB THR A 9 -11.819 -7.828 8.404 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.623 -6.907 6.229 1.00 20.24 H new ATOM 0 HG21 THR A 9 -12.971 -5.765 7.661 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.538 -5.710 9.386 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.563 -4.816 8.196 1.00 19.70 H new ATOM 161 N GLY A 10 -7.955 -8.047 8.986 1.00 19.43 N ATOM 162 CA GLY A 10 -7.008 -9.149 9.252 1.00 18.74 C ATOM 163 C GLY A 10 -6.761 -10.081 8.055 1.00 17.62 C ATOM 164 O GLY A 10 -6.306 -11.212 8.217 1.00 19.74 O ATOM 0 H GLY A 10 -7.502 -7.173 8.717 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -6.055 -8.724 9.568 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -7.385 -9.741 10.086 1.00 18.74 H new ATOM 168 N LYS A 11 -6.903 -9.645 6.824 1.00 13.56 N ATOM 169 CA LYS A 11 -6.421 -10.270 5.568 1.00 11.91 C ATOM 170 C LYS A 11 -5.002 -9.741 5.329 1.00 10.18 C ATOM 171 O LYS A 11 -4.701 -8.556 5.235 1.00 9.10 O ATOM 172 CB LYS A 11 -7.208 -9.815 4.291 1.00 13.43 C ATOM 173 CG LYS A 11 -6.913 -10.416 2.876 1.00 16.69 C ATOM 174 CD LYS A 11 -7.210 -11.923 2.905 1.00 17.92 C ATOM 175 CE LYS A 11 -7.079 -12.571 1.452 1.00 20.81 C ATOM 176 NZ LYS A 11 -8.126 -12.159 0.505 1.00 21.93 N ATOM 0 H LYS A 11 -7.397 -8.772 6.637 1.00 13.56 H new ATOM 0 HA LYS A 11 -6.522 -11.348 5.694 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -8.264 -9.992 4.493 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -7.075 -8.736 4.208 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -7.528 -9.925 2.122 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -5.873 -10.242 2.602 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -6.521 -12.418 3.589 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -8.216 -12.090 3.290 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -6.106 -12.307 1.036 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -7.101 -13.656 1.549 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -7.837 -12.409 -0.462 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -9.015 -12.645 0.738 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -8.267 -11.131 0.569 1.00 21.93 H new ATOM 190 N THR A 12 -4.061 -10.739 5.167 1.00 9.63 N ATOM 191 CA THR A 12 -2.632 -10.411 4.996 1.00 9.85 C ATOM 192 C THR A 12 -2.255 -10.973 3.667 1.00 11.66 C ATOM 193 O THR A 12 -2.537 -12.174 3.454 1.00 12.33 O ATOM 194 CB THR A 12 -1.688 -10.904 6.045 1.00 10.85 C ATOM 195 OG1 THR A 12 -2.063 -10.440 7.334 1.00 10.91 O ATOM 196 CG2 THR A 12 -0.321 -10.314 5.744 1.00 9.63 C ATOM 0 H THR A 12 -4.276 -11.736 5.154 1.00 9.63 H new ATOM 0 HA THR A 12 -2.534 -9.329 5.082 1.00 9.85 H new ATOM 0 HB THR A 12 -1.693 -11.994 6.037 1.00 10.85 H new ATOM 0 HG1 THR A 12 -1.430 -10.779 8.001 1.00 10.91 H new ATOM 0 HG21 THR A 12 0.395 -10.654 6.492 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.006 -10.638 4.756 1.00 9.63 H new ATOM 0 HG23 THR A 12 -0.381 -9.226 5.768 1.00 9.63 H new ATOM 204 N ILE A 13 -1.631 -10.187 2.727 1.00 10.42 N ATOM 205 CA ILE A 13 -1.344 -10.528 1.306 1.00 11.84 C ATOM 206 C ILE A 13 0.083 -10.291 0.954 1.00 10.55 C ATOM 207 O ILE A 13 0.759 -9.444 1.503 1.00 11.92 O ATOM 208 CB ILE A 13 -2.187 -9.951 0.166 1.00 14.86 C ATOM 209 CG1 ILE A 13 -2.200 -8.416 0.119 1.00 14.87 C ATOM 210 CG2 ILE A 13 -3.571 -10.645 0.405 1.00 17.08 C ATOM 211 CD1 ILE A 13 -2.885 -7.849 -1.127 1.00 16.46 C ATOM 0 H ILE A 13 -1.301 -9.251 2.962 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.639 -11.577 1.343 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.795 -10.157 -0.830 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -2.707 -8.038 1.007 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -1.174 -8.051 0.158 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -4.280 -10.315 -0.354 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -3.451 -11.727 0.343 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -3.947 -10.377 1.393 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -2.857 -6.760 -1.094 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -2.365 -8.198 -2.019 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -3.922 -8.185 -1.157 1.00 16.46 H new ATOM 223 N THR A 14 0.581 -11.004 0.004 1.00 9.39 N ATOM 224 CA THR A 14 1.991 -10.957 -0.281 1.00 9.63 C ATOM 225 C THR A 14 2.192 -10.469 -1.711 1.00 11.20 C ATOM 226 O THR A 14 1.576 -10.934 -2.648 1.00 11.63 O ATOM 227 CB THR A 14 2.560 -12.352 -0.246 1.00 10.38 C ATOM 228 OG1 THR A 14 2.392 -12.874 1.022 1.00 16.30 O ATOM 229 CG2 THR A 14 4.047 -12.306 -0.464 1.00 11.66 C ATOM 0 H THR A 14 0.041 -11.630 -0.594 1.00 9.39 H new ATOM 0 HA THR A 14 2.471 -10.306 0.450 1.00 9.63 H new ATOM 0 HB THR A 14 2.059 -12.943 -1.012 1.00 10.38 H new ATOM 0 HG1 THR A 14 2.758 -13.782 1.053 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.450 -13.318 -0.437 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.259 -11.857 -1.434 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.512 -11.710 0.321 1.00 11.66 H new ATOM 237 N LEU A 15 3.041 -9.420 -1.797 1.00 8.29 N ATOM 238 CA LEU A 15 3.223 -8.610 -2.972 1.00 9.03 C ATOM 239 C LEU A 15 4.618 -8.659 -3.452 1.00 8.59 C ATOM 240 O LEU A 15 5.593 -8.884 -2.695 1.00 7.79 O ATOM 241 CB LEU A 15 2.918 -7.064 -2.831 1.00 11.08 C ATOM 242 CG LEU A 15 1.484 -6.737 -2.487 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.347 -5.165 -2.504 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.529 -7.443 -3.444 1.00 15.27 C ATOM 0 H LEU A 15 3.625 -9.124 -1.015 1.00 8.29 H new ATOM 0 HA LEU A 15 2.493 -9.054 -3.649 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.567 -6.647 -2.061 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.176 -6.569 -3.767 1.00 11.08 H new ATOM 0 HG LEU A 15 1.213 -7.100 -1.495 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.322 -4.886 -2.260 1.00 15.88 H new ATOM 0 HD12 LEU A 15 2.026 -4.733 -1.769 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.599 -4.789 -3.495 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.499 -7.195 -3.180 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.730 -7.118 -4.465 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.672 -8.521 -3.372 1.00 15.27 H new ATOM 256 N GLU A 16 4.896 -8.461 -4.762 1.00 11.04 N ATOM 257 CA GLU A 16 6.218 -8.424 -5.304 1.00 11.50 C ATOM 258 C GLU A 16 6.289 -7.033 -5.918 1.00 10.13 C ATOM 259 O GLU A 16 5.570 -6.637 -6.796 1.00 9.83 O ATOM 260 CB GLU A 16 6.424 -9.484 -6.384 1.00 17.22 C ATOM 261 CG GLU A 16 7.833 -9.580 -6.938 1.00 23.33 C ATOM 262 CD GLU A 16 8.731 -10.105 -5.837 1.00 26.99 C ATOM 263 OE1 GLU A 16 8.395 -10.928 -4.895 1.00 28.86 O ATOM 264 OE2 GLU A 16 9.908 -9.645 -5.916 1.00 28.90 O ATOM 0 H GLU A 16 4.169 -8.322 -5.464 1.00 11.04 H new ATOM 0 HA GLU A 16 6.982 -8.623 -4.552 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.145 -10.455 -5.975 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.741 -9.277 -7.208 1.00 17.22 H new ATOM 0 HG2 GLU A 16 7.859 -10.245 -7.801 1.00 23.33 H new ATOM 0 HG3 GLU A 16 8.177 -8.603 -7.278 1.00 23.33 H new ATOM 271 N VAL A 17 7.201 -6.204 -5.419 1.00 8.99 N ATOM 272 CA VAL A 17 7.420 -4.846 -5.828 1.00 8.85 C ATOM 273 C VAL A 17 8.920 -4.544 -6.064 1.00 8.04 C ATOM 274 O VAL A 17 9.773 -5.311 -5.750 1.00 8.99 O ATOM 275 CB VAL A 17 6.859 -3.831 -4.823 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.356 -4.001 -4.706 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.432 -4.079 -3.426 1.00 10.54 C ATOM 0 H VAL A 17 7.837 -6.492 -4.676 1.00 8.99 H new ATOM 0 HA VAL A 17 6.881 -4.739 -6.769 1.00 8.85 H new ATOM 0 HB VAL A 17 7.126 -2.836 -5.179 1.00 9.78 H new ATOM 0 HG11 VAL A 17 4.963 -3.278 -3.991 1.00 12.05 H new ATOM 0 HG12 VAL A 17 4.894 -3.837 -5.680 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.130 -5.011 -4.363 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.021 -3.348 -2.729 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.166 -5.084 -3.097 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.517 -3.982 -3.455 1.00 10.54 H new ATOM 287 N GLU A 18 9.308 -3.407 -6.704 1.00 7.29 N ATOM 288 CA GLU A 18 10.666 -2.869 -6.792 1.00 7.08 C ATOM 289 C GLU A 18 10.773 -1.600 -5.924 1.00 6.45 C ATOM 290 O GLU A 18 9.787 -0.911 -5.795 1.00 5.28 O ATOM 291 CB GLU A 18 10.999 -2.314 -8.266 1.00 10.28 C ATOM 292 CG GLU A 18 11.376 -3.454 -9.312 1.00 12.65 C ATOM 293 CD GLU A 18 12.697 -4.143 -9.029 1.00 14.15 C ATOM 294 OE1 GLU A 18 13.694 -3.477 -9.246 1.00 14.33 O ATOM 295 OE2 GLU A 18 12.820 -5.336 -8.553 1.00 18.17 O ATOM 0 H GLU A 18 8.634 -2.820 -7.195 1.00 7.29 H new ATOM 0 HA GLU A 18 11.328 -3.682 -6.495 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.137 -1.762 -8.640 1.00 10.28 H new ATOM 0 HB3 GLU A 18 11.826 -1.607 -8.200 1.00 10.28 H new ATOM 0 HG2 GLU A 18 10.583 -4.202 -9.319 1.00 12.65 H new ATOM 0 HG3 GLU A 18 11.413 -3.018 -10.310 1.00 12.65 H new ATOM 302 N PRO A 19 11.869 -1.207 -5.271 1.00 7.24 N ATOM 303 CA PRO A 19 11.904 0.041 -4.533 1.00 7.07 C ATOM 304 C PRO A 19 11.545 1.325 -5.316 1.00 6.65 C ATOM 305 O PRO A 19 11.256 2.312 -4.685 1.00 6.37 O ATOM 306 CB PRO A 19 13.318 0.045 -3.904 1.00 7.61 C ATOM 307 CG PRO A 19 14.172 -0.910 -4.864 1.00 8.16 C ATOM 308 CD PRO A 19 13.158 -1.864 -5.496 1.00 7.49 C ATOM 0 HA PRO A 19 11.105 0.074 -3.793 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.736 1.051 -3.868 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.301 -0.330 -2.881 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.696 -0.333 -5.626 1.00 8.16 H new ATOM 0 HG3 PRO A 19 14.928 -1.457 -4.302 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.353 -2.008 -6.559 1.00 7.49 H new ATOM 0 HD3 PRO A 19 13.191 -2.849 -5.030 1.00 7.49 H new ATOM 316 N SER A 20 11.585 1.265 -6.648 1.00 6.80 N ATOM 317 CA SER A 20 11.379 2.295 -7.621 1.00 6.28 C ATOM 318 C SER A 20 9.948 2.337 -8.034 1.00 8.45 C ATOM 319 O SER A 20 9.528 3.138 -8.895 1.00 7.26 O ATOM 320 CB SER A 20 12.347 2.135 -8.848 1.00 8.57 C ATOM 321 OG SER A 20 12.087 0.979 -9.628 1.00 11.13 O ATOM 0 H SER A 20 11.789 0.377 -7.107 1.00 6.80 H new ATOM 0 HA SER A 20 11.621 3.254 -7.163 1.00 6.28 H new ATOM 0 HB2 SER A 20 12.265 3.017 -9.483 1.00 8.57 H new ATOM 0 HB3 SER A 20 13.375 2.096 -8.487 1.00 8.57 H new ATOM 0 HG SER A 20 12.721 0.939 -10.375 1.00 11.13 H new ATOM 327 N ASP A 21 9.084 1.469 -7.456 1.00 7.50 N ATOM 328 CA ASP A 21 7.680 1.646 -7.705 1.00 7.70 C ATOM 329 C ASP A 21 6.976 2.749 -6.924 1.00 7.08 C ATOM 330 O ASP A 21 7.245 2.960 -5.731 1.00 8.11 O ATOM 331 CB ASP A 21 6.967 0.287 -7.483 1.00 11.00 C ATOM 332 CG ASP A 21 7.380 -0.727 -8.498 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.706 -0.328 -9.690 1.00 14.36 O ATOM 334 OD2 ASP A 21 7.334 -1.969 -8.259 1.00 18.03 O ATOM 0 H ASP A 21 9.338 0.688 -6.851 1.00 7.50 H new ATOM 0 HA ASP A 21 7.611 1.989 -8.737 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.195 -0.085 -6.484 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.888 0.431 -7.531 1.00 11.00 H new ATOM 339 N THR A 22 6.060 3.553 -7.542 1.00 5.37 N ATOM 340 CA THR A 22 5.278 4.450 -6.778 1.00 6.01 C ATOM 341 C THR A 22 4.170 3.837 -5.953 1.00 8.01 C ATOM 342 O THR A 22 3.713 2.778 -6.282 1.00 8.11 O ATOM 343 CB THR A 22 4.731 5.583 -7.596 1.00 8.92 C ATOM 344 OG1 THR A 22 3.859 5.193 -8.616 1.00 10.22 O ATOM 345 CG2 THR A 22 5.895 6.395 -8.176 1.00 9.65 C ATOM 0 H THR A 22 5.880 3.567 -8.546 1.00 5.37 H new ATOM 0 HA THR A 22 6.004 4.830 -6.059 1.00 6.01 H new ATOM 0 HB THR A 22 4.130 6.190 -6.919 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.546 5.986 -9.100 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.503 7.219 -8.771 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.503 6.792 -7.363 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.508 5.752 -8.807 1.00 9.65 H new ATOM 353 N ILE A 23 3.745 4.529 -4.854 1.00 8.32 N ATOM 354 CA ILE A 23 2.674 4.103 -3.974 1.00 9.92 C ATOM 355 C ILE A 23 1.328 3.838 -4.714 1.00 10.01 C ATOM 356 O ILE A 23 0.725 2.821 -4.514 1.00 8.71 O ATOM 357 CB ILE A 23 2.403 5.189 -2.915 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.498 5.325 -1.848 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.007 5.032 -2.214 1.00 10.90 C ATOM 360 CD1 ILE A 23 3.743 4.024 -1.072 1.00 12.30 C ATOM 0 H ILE A 23 4.163 5.415 -4.571 1.00 8.32 H new ATOM 0 HA ILE A 23 3.014 3.168 -3.529 1.00 9.92 H new ATOM 0 HB ILE A 23 2.403 6.109 -3.499 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.427 5.637 -2.326 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.220 6.113 -1.148 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.877 5.827 -1.480 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.216 5.095 -2.961 1.00 10.90 H new ATOM 0 HG23 ILE A 23 0.958 4.065 -1.714 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.528 4.184 -0.333 1.00 12.30 H new ATOM 0 HD12 ILE A 23 2.825 3.723 -0.568 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.051 3.240 -1.764 1.00 12.30 H new ATOM 372 N GLU A 24 0.877 4.683 -5.614 1.00 9.54 N ATOM 373 CA GLU A 24 -0.213 4.422 -6.467 1.00 11.81 C ATOM 374 C GLU A 24 -0.091 3.089 -7.229 1.00 11.14 C ATOM 375 O GLU A 24 -1.046 2.320 -7.254 1.00 10.62 O ATOM 376 CB GLU A 24 -0.466 5.603 -7.437 1.00 19.24 C ATOM 377 CG GLU A 24 -1.720 5.376 -8.292 1.00 27.76 C ATOM 378 CD GLU A 24 -1.816 6.376 -9.398 1.00 32.92 C ATOM 379 OE1 GLU A 24 -1.275 6.045 -10.491 1.00 34.80 O ATOM 380 OE2 GLU A 24 -2.456 7.430 -9.241 1.00 36.51 O ATOM 0 H GLU A 24 1.291 5.603 -5.761 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.082 4.318 -5.818 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.576 6.525 -6.867 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.399 5.732 -8.087 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -1.699 4.370 -8.710 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.608 5.441 -7.663 1.00 27.76 H new ATOM 387 N ASN A 25 1.048 2.788 -7.856 1.00 9.43 N ATOM 388 CA ASN A 25 1.342 1.568 -8.587 1.00 10.96 C ATOM 389 C ASN A 25 1.148 0.258 -7.768 1.00 9.68 C ATOM 390 O ASN A 25 0.655 -0.768 -8.283 1.00 9.33 O ATOM 391 CB ASN A 25 2.755 1.644 -9.098 1.00 16.78 C ATOM 392 CG ASN A 25 3.098 0.468 -9.978 1.00 22.31 C ATOM 393 OD1 ASN A 25 3.591 -0.556 -9.488 1.00 25.66 O ATOM 394 ND2 ASN A 25 2.720 0.572 -11.288 1.00 24.70 N ATOM 0 H ASN A 25 1.836 3.436 -7.863 1.00 9.43 H new ATOM 0 HA ASN A 25 0.619 1.510 -9.401 1.00 10.96 H new ATOM 0 HB2 ASN A 25 2.889 2.569 -9.659 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.445 1.680 -8.255 1.00 16.78 H new ATOM 0 HD21 ASN A 25 2.839 -0.221 -11.918 1.00 24.70 H new ATOM 0 HD22 ASN A 25 2.319 1.443 -11.635 1.00 24.70 H new ATOM 401 N VAL A 26 1.560 0.402 -6.445 1.00 6.52 N ATOM 402 CA VAL A 26 1.371 -0.616 -5.434 1.00 5.53 C ATOM 403 C VAL A 26 -0.145 -0.808 -5.174 1.00 4.42 C ATOM 404 O VAL A 26 -0.661 -1.937 -5.049 1.00 3.40 O ATOM 405 CB VAL A 26 2.063 -0.361 -4.114 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.838 -1.558 -3.134 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.566 -0.163 -4.444 1.00 8.12 C ATOM 0 H VAL A 26 2.026 1.240 -6.097 1.00 6.52 H new ATOM 0 HA VAL A 26 1.838 -1.512 -5.844 1.00 5.53 H new ATOM 0 HB VAL A 26 1.662 0.520 -3.613 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.344 -1.355 -2.190 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.771 -1.685 -2.954 1.00 7.25 H new ATOM 0 HG13 VAL A 26 2.243 -2.469 -3.574 1.00 7.25 H new ATOM 0 HG21 VAL A 26 4.119 0.026 -3.524 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.955 -1.062 -4.923 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.682 0.686 -5.117 1.00 8.12 H new ATOM 417 N LYS A 27 -0.978 0.219 -5.059 1.00 2.64 N ATOM 418 CA LYS A 27 -2.429 0.092 -4.921 1.00 4.14 C ATOM 419 C LYS A 27 -3.232 -0.317 -6.133 1.00 5.58 C ATOM 420 O LYS A 27 -4.271 -0.965 -5.968 1.00 4.11 O ATOM 421 CB LYS A 27 -3.079 1.350 -4.279 1.00 3.97 C ATOM 422 CG LYS A 27 -2.353 1.825 -3.003 1.00 7.45 C ATOM 423 CD LYS A 27 -2.997 3.032 -2.287 1.00 9.02 C ATOM 424 CE LYS A 27 -2.856 4.284 -3.072 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.255 5.366 -2.143 1.00 15.47 N ATOM 0 H LYS A 27 -0.659 1.188 -5.059 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.487 -0.769 -4.255 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -3.086 2.160 -5.008 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.119 1.130 -4.037 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -2.303 0.992 -2.302 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.327 2.084 -3.264 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -4.054 2.829 -2.114 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -2.534 3.163 -1.309 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -1.831 4.419 -3.419 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -3.492 4.269 -3.957 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.181 6.284 -2.627 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -4.237 5.215 -1.835 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -2.627 5.361 -1.314 1.00 15.47 H new ATOM 439 N ALA A 28 -2.761 -0.001 -7.370 1.00 6.61 N ATOM 440 CA ALA A 28 -3.118 -0.743 -8.597 1.00 7.74 C ATOM 441 C ALA A 28 -2.731 -2.230 -8.578 1.00 9.17 C ATOM 442 O ALA A 28 -3.551 -3.051 -8.869 1.00 11.45 O ATOM 443 CB ALA A 28 -2.537 -0.066 -9.776 1.00 7.68 C ATOM 0 H ALA A 28 -2.123 0.777 -7.538 1.00 6.61 H new ATOM 0 HA ALA A 28 -4.207 -0.734 -8.653 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.802 -0.616 -10.679 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.928 0.949 -9.842 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.452 -0.032 -9.678 1.00 7.68 H new ATOM 449 N LYS A 29 -1.536 -2.606 -8.034 1.00 8.96 N ATOM 450 CA LYS A 29 -1.127 -3.992 -7.778 1.00 7.90 C ATOM 451 C LYS A 29 -2.049 -4.794 -6.856 1.00 6.92 C ATOM 452 O LYS A 29 -2.342 -5.941 -7.084 1.00 6.87 O ATOM 453 CB LYS A 29 0.375 -4.068 -7.320 1.00 10.28 C ATOM 454 CG LYS A 29 1.015 -5.482 -7.187 1.00 14.94 C ATOM 455 CD LYS A 29 2.560 -5.489 -7.262 1.00 19.69 C ATOM 456 CE LYS A 29 2.981 -5.566 -8.673 1.00 22.63 C ATOM 457 NZ LYS A 29 4.405 -5.227 -8.845 1.00 24.98 N ATOM 0 H LYS A 29 -0.825 -1.927 -7.761 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.227 -4.491 -8.742 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.972 -3.494 -8.028 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.458 -3.569 -6.355 1.00 10.28 H new ATOM 0 HG2 LYS A 29 0.707 -5.920 -6.238 1.00 14.94 H new ATOM 0 HG3 LYS A 29 0.621 -6.122 -7.976 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.962 -4.587 -6.800 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.958 -6.337 -6.705 1.00 19.69 H new ATOM 0 HE2 LYS A 29 2.800 -6.572 -9.051 1.00 22.63 H new ATOM 0 HE3 LYS A 29 2.372 -4.887 -9.270 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.776 -5.706 -9.690 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.506 -4.198 -8.958 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 4.939 -5.538 -8.009 1.00 24.98 H new ATOM 471 N ILE A 30 -2.465 -4.134 -5.767 1.00 4.57 N ATOM 472 CA ILE A 30 -3.493 -4.637 -4.858 1.00 5.58 C ATOM 473 C ILE A 30 -4.829 -4.637 -5.594 1.00 7.26 C ATOM 474 O ILE A 30 -5.513 -5.604 -5.294 1.00 9.46 O ATOM 475 CB ILE A 30 -3.547 -3.793 -3.575 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.187 -4.048 -2.849 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.785 -4.179 -2.709 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.059 -3.249 -1.543 1.00 2.00 C ATOM 0 H ILE A 30 -2.090 -3.226 -5.493 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.256 -5.656 -4.551 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.671 -2.730 -3.780 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.089 -5.112 -2.632 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.367 -3.782 -3.516 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.802 -3.569 -1.806 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.697 -4.007 -3.281 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.723 -5.232 -2.434 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.096 -3.463 -1.079 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.129 -2.183 -1.760 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.861 -3.534 -0.862 1.00 2.00 H new ATOM 490 N GLN A 31 -5.159 -3.678 -6.553 1.00 7.06 N ATOM 491 CA GLN A 31 -6.412 -3.687 -7.299 1.00 8.67 C ATOM 492 C GLN A 31 -6.467 -4.926 -8.221 1.00 10.90 C ATOM 493 O GLN A 31 -7.513 -5.521 -8.432 1.00 9.63 O ATOM 494 CB GLN A 31 -6.629 -2.453 -8.075 1.00 9.12 C ATOM 495 CG GLN A 31 -8.107 -2.267 -8.605 1.00 10.76 C ATOM 496 CD GLN A 31 -8.412 -0.917 -9.223 1.00 13.78 C ATOM 497 OE1 GLN A 31 -7.437 -0.190 -9.441 1.00 14.48 O ATOM 498 NE2 GLN A 31 -9.676 -0.628 -9.517 1.00 14.76 N ATOM 0 H GLN A 31 -4.544 -2.902 -6.798 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.220 -3.737 -6.569 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.368 -1.597 -7.453 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.948 -2.448 -8.926 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.309 -3.041 -9.346 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.795 -2.432 -7.776 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -10.416 -1.295 -9.298 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -9.906 0.261 -9.962 1.00 14.76 H new ATOM 507 N ASP A 32 -5.331 -5.343 -8.777 1.00 10.93 N ATOM 508 CA ASP A 32 -5.266 -6.580 -9.529 1.00 14.01 C ATOM 509 C ASP A 32 -5.420 -7.884 -8.612 1.00 14.04 C ATOM 510 O ASP A 32 -6.111 -8.770 -9.052 1.00 13.39 O ATOM 511 CB ASP A 32 -3.901 -6.577 -10.284 1.00 18.01 C ATOM 512 CG ASP A 32 -3.849 -7.566 -11.361 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.791 -7.654 -12.131 1.00 26.29 O ATOM 514 OD2 ASP A 32 -2.797 -8.232 -11.519 1.00 25.17 O ATOM 0 H ASP A 32 -4.447 -4.838 -8.717 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.105 -6.627 -10.223 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.722 -5.585 -10.698 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.098 -6.776 -9.575 1.00 18.01 H new ATOM 519 N LYS A 33 -4.991 -7.901 -7.357 1.00 14.22 N ATOM 520 CA LYS A 33 -5.071 -9.179 -6.625 1.00 14.00 C ATOM 521 C LYS A 33 -6.374 -9.227 -5.752 1.00 12.37 C ATOM 522 O LYS A 33 -6.913 -10.340 -5.630 1.00 12.17 O ATOM 523 CB LYS A 33 -3.852 -9.286 -5.599 1.00 18.62 C ATOM 524 CG LYS A 33 -3.863 -10.614 -4.775 1.00 24.00 C ATOM 525 CD LYS A 33 -2.513 -10.824 -4.072 1.00 27.61 C ATOM 526 CE LYS A 33 -1.458 -11.292 -5.115 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.342 -11.988 -4.469 1.00 30.06 N ATOM 0 H LYS A 33 -4.607 -7.108 -6.843 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.058 -9.984 -7.360 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -2.914 -9.214 -6.149 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -3.886 -8.439 -4.914 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -4.663 -10.583 -4.036 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -4.071 -11.456 -5.435 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.188 -9.897 -3.599 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.614 -11.567 -3.281 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -1.930 -11.954 -5.841 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -1.082 -10.430 -5.666 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.310 -12.347 -5.195 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 0.164 -11.328 -3.845 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -0.707 -12.784 -3.908 1.00 30.06 H new ATOM 541 N GLU A 34 -6.792 -8.089 -5.265 1.00 10.11 N ATOM 542 CA GLU A 34 -7.956 -8.047 -4.319 1.00 10.07 C ATOM 543 C GLU A 34 -9.160 -7.273 -4.806 1.00 9.32 C ATOM 544 O GLU A 34 -10.202 -7.178 -4.196 1.00 11.61 O ATOM 545 CB GLU A 34 -7.401 -7.654 -2.932 1.00 14.77 C ATOM 546 CG GLU A 34 -6.505 -8.680 -2.158 1.00 18.75 C ATOM 547 CD GLU A 34 -7.190 -9.852 -1.381 1.00 22.28 C ATOM 548 OE1 GLU A 34 -7.972 -9.578 -0.432 1.00 21.95 O ATOM 549 OE2 GLU A 34 -6.937 -11.019 -1.796 1.00 25.19 O ATOM 0 H GLU A 34 -6.379 -7.181 -5.480 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.409 -9.036 -4.246 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -6.823 -6.738 -3.056 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.250 -7.411 -2.294 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -5.815 -9.121 -2.877 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -5.904 -8.118 -1.443 1.00 18.75 H new ATOM 556 N GLY A 35 -9.034 -6.534 -5.961 1.00 7.22 N ATOM 557 CA GLY A 35 -10.128 -5.822 -6.567 1.00 6.29 C ATOM 558 C GLY A 35 -10.506 -4.563 -5.903 1.00 6.93 C ATOM 559 O GLY A 35 -11.559 -4.068 -6.185 1.00 7.41 O ATOM 0 H GLY A 35 -8.154 -6.440 -6.468 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -9.868 -5.603 -7.603 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -10.999 -6.477 -6.589 1.00 6.29 H new ATOM 563 N ILE A 36 -9.689 -3.996 -5.041 1.00 5.86 N ATOM 564 CA ILE A 36 -9.924 -2.755 -4.255 1.00 6.07 C ATOM 565 C ILE A 36 -9.670 -1.500 -5.087 1.00 6.36 C ATOM 566 O ILE A 36 -8.537 -1.332 -5.538 1.00 6.18 O ATOM 567 CB ILE A 36 -9.051 -2.768 -2.990 1.00 7.47 C ATOM 568 CG1 ILE A 36 -8.882 -4.199 -2.348 1.00 8.52 C ATOM 569 CG2 ILE A 36 -9.727 -1.779 -1.987 1.00 7.36 C ATOM 570 CD1 ILE A 36 -8.133 -4.218 -1.050 1.00 9.49 C ATOM 0 H ILE A 36 -8.774 -4.400 -4.841 1.00 5.86 H new ATOM 0 HA ILE A 36 -10.973 -2.731 -3.961 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.036 -2.466 -3.247 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -9.870 -4.630 -2.188 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -8.365 -4.843 -3.060 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.149 -1.745 -1.064 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.765 -0.783 -2.428 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -10.740 -2.118 -1.769 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -8.066 -5.242 -0.684 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -7.129 -3.821 -1.203 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -8.658 -3.604 -0.318 1.00 9.49 H new ATOM 582 N PRO A 37 -10.626 -0.617 -5.272 1.00 8.65 N ATOM 583 CA PRO A 37 -10.263 0.668 -5.899 1.00 9.18 C ATOM 584 C PRO A 37 -9.183 1.516 -5.089 1.00 9.85 C ATOM 585 O PRO A 37 -9.348 1.542 -3.867 1.00 8.51 O ATOM 586 CB PRO A 37 -11.640 1.401 -5.917 1.00 11.42 C ATOM 587 CG PRO A 37 -12.752 0.285 -5.840 1.00 9.27 C ATOM 588 CD PRO A 37 -12.008 -0.698 -4.911 1.00 8.33 C ATOM 0 HA PRO A 37 -9.787 0.530 -6.870 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.723 2.088 -5.075 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.750 1.994 -6.825 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.688 0.646 -5.414 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.990 -0.146 -6.812 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.154 -0.431 -3.864 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.385 -1.713 -5.036 1.00 8.33 H new ATOM 596 N PRO A 38 -8.091 2.119 -5.670 1.00 8.71 N ATOM 597 CA PRO A 38 -7.084 2.781 -4.954 1.00 9.08 C ATOM 598 C PRO A 38 -7.647 4.076 -4.313 1.00 9.28 C ATOM 599 O PRO A 38 -7.036 4.623 -3.436 1.00 6.50 O ATOM 600 CB PRO A 38 -5.964 3.070 -5.973 1.00 10.31 C ATOM 601 CG PRO A 38 -6.157 2.084 -7.063 1.00 10.81 C ATOM 602 CD PRO A 38 -7.596 1.681 -6.942 1.00 12.00 C ATOM 0 HA PRO A 38 -6.698 2.182 -4.129 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.030 4.090 -6.350 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -4.980 2.963 -5.516 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.947 2.522 -8.039 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.492 1.228 -6.948 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.181 2.124 -7.748 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.694 0.599 -7.034 1.00 12.00 H new ATOM 610 N ASP A 39 -8.843 4.469 -4.816 1.00 11.20 N ATOM 611 CA ASP A 39 -9.627 5.442 -4.140 1.00 14.96 C ATOM 612 C ASP A 39 -10.040 5.073 -2.681 1.00 13.99 C ATOM 613 O ASP A 39 -9.910 5.826 -1.713 1.00 13.75 O ATOM 614 CB ASP A 39 -10.919 5.791 -4.892 1.00 24.16 C ATOM 615 CG ASP A 39 -10.612 6.461 -6.244 1.00 31.06 C ATOM 616 OD1 ASP A 39 -9.634 7.261 -6.286 1.00 35.55 O ATOM 617 OD2 ASP A 39 -11.278 6.188 -7.267 1.00 34.22 O ATOM 0 H ASP A 39 -9.252 4.112 -5.679 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.947 6.293 -4.102 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -11.503 4.886 -5.056 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -11.529 6.458 -4.283 1.00 24.16 H new ATOM 622 N GLN A 40 -10.454 3.861 -2.400 1.00 11.60 N ATOM 623 CA GLN A 40 -10.722 3.349 -1.107 1.00 10.76 C ATOM 624 C GLN A 40 -9.464 3.139 -0.290 1.00 8.01 C ATOM 625 O GLN A 40 -9.491 3.262 0.913 1.00 8.96 O ATOM 626 CB GLN A 40 -11.577 2.038 -1.183 1.00 11.14 C ATOM 627 CG GLN A 40 -12.952 2.221 -1.830 1.00 14.85 C ATOM 628 CD GLN A 40 -13.707 0.889 -1.988 1.00 16.11 C ATOM 629 OE1 GLN A 40 -13.225 -0.172 -1.581 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.976 0.890 -2.461 1.00 18.16 N ATOM 0 H GLN A 40 -10.620 3.169 -3.131 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.307 4.107 -0.586 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.021 1.287 -1.745 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.712 1.647 -0.175 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.548 2.904 -1.224 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.831 2.686 -2.809 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -15.393 1.756 -2.802 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.515 0.024 -2.476 1.00 18.16 H new ATOM 639 N GLN A 41 -8.374 2.810 -1.005 1.00 6.52 N ATOM 640 CA GLN A 41 -7.218 2.364 -0.320 1.00 3.87 C ATOM 641 C GLN A 41 -6.304 3.476 0.170 1.00 4.79 C ATOM 642 O GLN A 41 -5.727 4.246 -0.580 1.00 6.34 O ATOM 643 CB GLN A 41 -6.286 1.522 -1.227 1.00 4.20 C ATOM 644 CG GLN A 41 -6.909 0.209 -1.777 1.00 3.20 C ATOM 645 CD GLN A 41 -5.838 -0.424 -2.647 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.665 -0.628 -2.321 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.247 -0.747 -3.882 1.00 7.13 N ATOM 0 H GLN A 41 -8.299 2.852 -2.021 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.648 1.805 0.511 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.972 2.138 -2.070 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.387 1.271 -0.664 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.197 -0.458 -0.964 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.810 0.416 -2.354 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.215 -0.581 -4.158 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.590 -1.158 -4.545 1.00 7.13 H new ATOM 656 N ARG A 42 -6.167 3.431 1.430 1.00 5.73 N ATOM 657 CA ARG A 42 -5.251 4.341 2.222 1.00 6.97 C ATOM 658 C ARG A 42 -4.209 3.430 2.879 1.00 7.15 C ATOM 659 O ARG A 42 -4.508 2.638 3.748 1.00 7.33 O ATOM 660 CB ARG A 42 -6.048 5.117 3.275 1.00 13.23 C ATOM 661 CG ARG A 42 -5.052 6.061 4.005 1.00 21.27 C ATOM 662 CD ARG A 42 -5.739 6.825 5.194 1.00 26.14 C ATOM 663 NE ARG A 42 -6.963 7.509 4.694 1.00 32.26 N ATOM 664 CZ ARG A 42 -8.162 7.525 5.320 1.00 34.32 C ATOM 665 NH1 ARG A 42 -8.357 6.936 6.489 1.00 35.30 N ATOM 666 NH2 ARG A 42 -9.176 8.160 4.705 1.00 36.39 N ATOM 0 H ARG A 42 -6.674 2.766 2.014 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.772 5.083 1.583 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.848 5.690 2.806 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -6.518 4.433 3.982 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -4.211 5.480 4.384 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -4.647 6.782 3.295 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -5.998 6.126 5.990 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -5.049 7.553 5.621 1.00 26.14 H new ATOM 0 HE ARG A 42 -6.892 8.006 3.806 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -7.588 6.448 6.949 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -9.276 6.970 6.930 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -9.024 8.606 3.800 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -10.096 8.195 5.143 1.00 36.39 H new ATOM 680 N LEU A 43 -2.925 3.490 2.468 1.00 4.65 N ATOM 681 CA LEU A 43 -1.837 2.826 3.077 1.00 3.51 C ATOM 682 C LEU A 43 -1.291 3.552 4.310 1.00 5.56 C ATOM 683 O LEU A 43 -1.133 4.761 4.339 1.00 4.19 O ATOM 684 CB LEU A 43 -0.614 2.609 2.141 1.00 3.74 C ATOM 685 CG LEU A 43 -0.835 1.552 1.062 1.00 6.32 C ATOM 686 CD1 LEU A 43 0.250 1.824 -0.007 1.00 9.55 C ATOM 687 CD2 LEU A 43 -0.781 0.070 1.642 1.00 6.41 C ATOM 0 H LEU A 43 -2.643 4.041 1.657 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.281 1.868 3.348 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.364 3.556 1.662 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.246 2.321 2.746 1.00 3.74 H new ATOM 0 HG LEU A 43 -1.833 1.623 0.631 1.00 6.32 H new ATOM 0 HD11 LEU A 43 0.153 1.100 -0.816 1.00 9.55 H new ATOM 0 HD12 LEU A 43 0.125 2.831 -0.404 1.00 9.55 H new ATOM 0 HD13 LEU A 43 1.237 1.732 0.445 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -0.944 -0.643 0.834 1.00 6.41 H new ATOM 0 HD22 LEU A 43 0.195 -0.109 2.093 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -1.557 -0.054 2.397 1.00 6.41 H new ATOM 699 N ILE A 44 -0.836 2.760 5.327 1.00 4.58 N ATOM 700 CA ILE A 44 -0.364 3.249 6.662 1.00 5.55 C ATOM 701 C ILE A 44 0.861 2.405 6.994 1.00 5.46 C ATOM 702 O ILE A 44 0.763 1.193 7.178 1.00 6.04 O ATOM 703 CB ILE A 44 -1.409 3.128 7.859 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.708 3.842 7.594 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.784 3.716 9.113 1.00 7.39 C ATOM 706 CD1 ILE A 44 -2.704 5.359 7.659 1.00 13.90 C ATOM 0 H ILE A 44 -0.786 1.745 5.241 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.177 4.319 6.575 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.640 2.069 7.974 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -3.056 3.549 6.603 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -3.444 3.477 8.311 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.489 3.640 9.941 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.125 3.167 9.358 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.539 4.764 8.940 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.705 5.735 7.447 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -2.399 5.680 8.655 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.005 5.753 6.921 1.00 13.90 H new ATOM 718 N PHE A 45 1.981 3.120 7.043 1.00 6.75 N ATOM 719 CA PHE A 45 3.238 2.453 7.367 1.00 4.70 C ATOM 720 C PHE A 45 4.028 3.465 8.183 1.00 6.34 C ATOM 721 O PHE A 45 4.114 4.604 7.794 1.00 5.45 O ATOM 722 CB PHE A 45 4.073 1.927 6.131 1.00 5.51 C ATOM 723 CG PHE A 45 5.352 1.252 6.615 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.240 0.087 7.406 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.628 1.740 6.342 1.00 5.87 C ATOM 726 CE1 PHE A 45 6.374 -0.507 7.979 1.00 6.68 C ATOM 727 CE2 PHE A 45 7.774 1.146 6.894 1.00 6.64 C ATOM 728 CZ PHE A 45 7.671 0.009 7.624 1.00 6.84 C ATOM 0 H PHE A 45 2.047 4.123 6.870 1.00 6.75 H new ATOM 0 HA PHE A 45 3.021 1.533 7.911 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.476 1.222 5.552 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.318 2.757 5.468 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.267 -0.352 7.572 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.738 2.595 5.691 1.00 5.87 H new ATOM 0 HE1 PHE A 45 6.277 -1.331 8.670 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.742 1.597 6.736 1.00 6.64 H new ATOM 0 HZ PHE A 45 8.563 -0.511 7.940 1.00 6.84 H new ATOM 738 N ALA A 46 4.646 3.005 9.252 1.00 6.53 N ATOM 739 CA ALA A 46 5.367 3.775 10.277 1.00 7.15 C ATOM 740 C ALA A 46 4.582 4.898 10.802 1.00 9.00 C ATOM 741 O ALA A 46 5.142 5.948 11.052 1.00 11.15 O ATOM 742 CB ALA A 46 6.775 4.140 9.761 1.00 8.99 C ATOM 0 H ALA A 46 4.666 2.005 9.453 1.00 6.53 H new ATOM 0 HA ALA A 46 5.515 3.150 11.157 1.00 7.15 H new ATOM 0 HB1 ALA A 46 7.305 4.710 10.524 1.00 8.99 H new ATOM 0 HB2 ALA A 46 7.329 3.228 9.539 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.686 4.740 8.855 1.00 8.99 H new ATOM 748 N GLY A 47 3.259 4.622 10.985 1.00 9.35 N ATOM 749 CA GLY A 47 2.272 5.469 11.541 1.00 11.68 C ATOM 750 C GLY A 47 1.831 6.664 10.690 1.00 11.14 C ATOM 751 O GLY A 47 1.202 7.622 11.213 1.00 13.93 O ATOM 0 H GLY A 47 2.869 3.720 10.712 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.392 4.866 11.762 1.00 11.68 H new ATOM 0 HA3 GLY A 47 2.646 5.848 12.492 1.00 11.68 H new ATOM 755 N LYS A 48 2.153 6.657 9.407 1.00 10.47 N ATOM 756 CA LYS A 48 1.929 7.746 8.487 1.00 8.82 C ATOM 757 C LYS A 48 1.150 7.220 7.285 1.00 7.68 C ATOM 758 O LYS A 48 1.268 6.075 6.846 1.00 6.47 O ATOM 759 CB LYS A 48 3.215 8.425 7.945 1.00 9.74 C ATOM 760 CG LYS A 48 4.151 8.917 9.046 1.00 14.14 C ATOM 761 CD LYS A 48 5.301 9.913 8.585 1.00 16.32 C ATOM 762 CE LYS A 48 6.152 9.473 7.439 1.00 20.04 C ATOM 763 NZ LYS A 48 7.088 8.383 7.878 1.00 23.92 N ATOM 0 H LYS A 48 2.598 5.853 8.964 1.00 10.47 H new ATOM 0 HA LYS A 48 1.389 8.502 9.057 1.00 8.82 H new ATOM 0 HB2 LYS A 48 3.751 7.718 7.312 1.00 9.74 H new ATOM 0 HB3 LYS A 48 2.934 9.268 7.314 1.00 9.74 H new ATOM 0 HG2 LYS A 48 3.553 9.412 9.811 1.00 14.14 H new ATOM 0 HG3 LYS A 48 4.615 8.050 9.516 1.00 14.14 H new ATOM 0 HD2 LYS A 48 4.840 10.865 8.321 1.00 16.32 H new ATOM 0 HD3 LYS A 48 5.952 10.100 9.439 1.00 16.32 H new ATOM 0 HE2 LYS A 48 5.522 9.115 6.625 1.00 20.04 H new ATOM 0 HE3 LYS A 48 6.722 10.319 7.054 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 7.675 8.085 7.073 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 7.700 8.737 8.641 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 6.538 7.572 8.225 1.00 23.92 H new ATOM 777 N GLN A 49 0.236 8.060 6.763 1.00 8.89 N ATOM 778 CA GLN A 49 -0.436 7.722 5.518 1.00 7.18 C ATOM 779 C GLN A 49 0.406 8.021 4.293 1.00 8.23 C ATOM 780 O GLN A 49 1.070 9.064 4.178 1.00 9.70 O ATOM 781 CB GLN A 49 -1.897 8.262 5.388 1.00 11.67 C ATOM 782 CG GLN A 49 -1.989 9.800 5.388 1.00 15.82 C ATOM 783 CD GLN A 49 -3.425 10.170 5.391 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.078 10.472 6.382 1.00 23.23 O ATOM 785 NE2 GLN A 49 -4.121 10.264 4.186 1.00 20.67 N ATOM 0 H GLN A 49 -0.041 8.950 7.178 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.551 6.639 5.567 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -2.336 7.880 4.466 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -2.495 7.871 6.211 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -1.487 10.212 6.263 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -1.490 10.212 4.511 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -3.655 10.032 3.309 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -5.095 10.565 4.182 1.00 20.67 H new ATOM 794 N LEU A 50 0.586 7.042 3.394 1.00 6.51 N ATOM 795 CA LEU A 50 1.567 7.045 2.348 1.00 7.41 C ATOM 796 C LEU A 50 1.049 7.682 1.053 1.00 8.27 C ATOM 797 O LEU A 50 0.027 7.300 0.498 1.00 8.34 O ATOM 798 CB LEU A 50 2.129 5.656 1.969 1.00 7.13 C ATOM 799 CG LEU A 50 2.611 4.657 3.094 1.00 7.53 C ATOM 800 CD1 LEU A 50 2.955 3.317 2.522 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.790 5.293 3.922 1.00 9.11 C ATOM 0 H LEU A 50 0.015 6.197 3.394 1.00 6.51 H new ATOM 0 HA LEU A 50 2.370 7.637 2.788 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.360 5.144 1.390 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.974 5.821 1.301 1.00 7.13 H new ATOM 0 HG LEU A 50 1.789 4.485 3.788 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.283 2.653 3.322 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.077 2.893 2.036 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.756 3.428 1.791 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.112 4.593 4.693 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.626 5.510 3.257 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.449 6.217 4.389 1.00 9.11 H new ATOM 813 N GLU A 51 1.674 8.774 0.714 1.00 9.43 N ATOM 814 CA GLU A 51 1.287 9.719 -0.270 1.00 11.90 C ATOM 815 C GLU A 51 1.464 9.083 -1.693 1.00 11.49 C ATOM 816 O GLU A 51 2.574 8.567 -1.979 1.00 9.88 O ATOM 817 CB GLU A 51 2.164 11.020 -0.054 1.00 16.56 C ATOM 818 CG GLU A 51 1.800 12.197 -1.047 1.00 26.06 C ATOM 819 CD GLU A 51 2.440 13.535 -0.702 1.00 29.86 C ATOM 820 OE1 GLU A 51 2.418 14.002 0.423 1.00 32.13 O ATOM 821 OE2 GLU A 51 3.118 14.078 -1.625 1.00 33.44 O ATOM 0 H GLU A 51 2.548 9.040 1.168 1.00 9.43 H new ATOM 0 HA GLU A 51 0.237 9.999 -0.184 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.038 11.368 0.971 1.00 16.56 H new ATOM 0 HB3 GLU A 51 3.216 10.764 -0.176 1.00 16.56 H new ATOM 0 HG2 GLU A 51 2.104 11.912 -2.054 1.00 26.06 H new ATOM 0 HG3 GLU A 51 0.717 12.320 -1.063 1.00 26.06 H new ATOM 828 N ASP A 52 0.435 9.071 -2.570 1.00 12.71 N ATOM 829 CA ASP A 52 0.274 8.399 -3.794 1.00 16.56 C ATOM 830 C ASP A 52 1.368 8.393 -4.821 1.00 15.83 C ATOM 831 O ASP A 52 1.571 7.368 -5.509 1.00 17.21 O ATOM 832 CB ASP A 52 -1.013 8.992 -4.429 1.00 21.05 C ATOM 833 CG ASP A 52 -2.110 8.802 -3.470 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.388 7.618 -3.092 1.00 25.82 O ATOM 835 OD2 ASP A 52 -2.795 9.796 -3.118 1.00 28.37 O ATOM 0 H ASP A 52 -0.397 9.625 -2.366 1.00 12.71 H new ATOM 0 HA ASP A 52 0.256 7.344 -3.520 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.878 10.051 -4.651 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.239 8.495 -5.372 1.00 21.05 H new ATOM 840 N GLY A 53 2.060 9.551 -5.125 1.00 15.00 N ATOM 841 CA GLY A 53 3.077 9.564 -6.197 1.00 11.77 C ATOM 842 C GLY A 53 4.529 9.389 -5.837 1.00 11.10 C ATOM 843 O GLY A 53 5.423 9.462 -6.678 1.00 11.25 O ATOM 0 H GLY A 53 1.925 10.444 -4.651 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.818 8.776 -6.904 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.983 10.512 -6.727 1.00 11.77 H new ATOM 847 N ARG A 54 4.785 9.100 -4.541 1.00 8.53 N ATOM 848 CA ARG A 54 6.101 8.903 -4.043 1.00 9.05 C ATOM 849 C ARG A 54 6.377 7.344 -4.153 1.00 8.96 C ATOM 850 O ARG A 54 5.497 6.532 -4.367 1.00 11.60 O ATOM 851 CB ARG A 54 6.233 9.264 -2.618 1.00 7.97 C ATOM 852 CG ARG A 54 5.746 10.679 -2.253 1.00 9.62 C ATOM 853 CD ARG A 54 5.987 10.968 -0.782 1.00 12.20 C ATOM 854 NE ARG A 54 5.365 12.285 -0.340 1.00 18.23 N ATOM 855 CZ ARG A 54 5.623 12.814 0.857 1.00 22.08 C ATOM 856 NH1 ARG A 54 6.715 12.403 1.552 1.00 25.50 N ATOM 857 NH2 ARG A 54 4.889 13.780 1.415 1.00 23.38 N ATOM 0 H ARG A 54 4.057 9.003 -3.833 1.00 8.53 H new ATOM 0 HA ARG A 54 6.791 9.527 -4.611 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.676 8.540 -2.023 1.00 7.97 H new ATOM 0 HB3 ARG A 54 7.281 9.172 -2.332 1.00 7.97 H new ATOM 0 HG2 ARG A 54 6.267 11.417 -2.863 1.00 9.62 H new ATOM 0 HG3 ARG A 54 4.683 10.772 -2.478 1.00 9.62 H new ATOM 0 HD2 ARG A 54 5.576 10.156 -0.183 1.00 12.20 H new ATOM 0 HD3 ARG A 54 7.060 10.994 -0.591 1.00 12.20 H new ATOM 0 HE ARG A 54 4.735 12.775 -0.975 1.00 18.23 H new ATOM 0 HH11 ARG A 54 7.333 11.693 1.158 1.00 25.50 H new ATOM 0 HH12 ARG A 54 6.917 12.804 2.468 1.00 25.50 H new ATOM 0 HH21 ARG A 54 4.079 14.155 0.921 1.00 23.38 H new ATOM 0 HH22 ARG A 54 5.139 14.143 2.335 1.00 23.38 H new ATOM 871 N THR A 55 7.621 6.906 -3.929 1.00 9.05 N ATOM 872 CA THR A 55 8.062 5.553 -4.202 1.00 9.03 C ATOM 873 C THR A 55 8.400 4.872 -2.961 1.00 8.15 C ATOM 874 O THR A 55 8.629 5.452 -1.893 1.00 5.91 O ATOM 875 CB THR A 55 9.215 5.473 -5.141 1.00 11.15 C ATOM 876 OG1 THR A 55 10.413 6.140 -4.699 1.00 11.95 O ATOM 877 CG2 THR A 55 8.910 6.169 -6.447 1.00 11.71 C ATOM 0 H THR A 55 8.356 7.501 -3.546 1.00 9.05 H new ATOM 0 HA THR A 55 7.223 5.060 -4.693 1.00 9.03 H new ATOM 0 HB THR A 55 9.374 4.398 -5.221 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.178 7.001 -4.294 1.00 11.95 H new ATOM 0 HG21 THR A 55 9.772 6.092 -7.110 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.047 5.698 -6.918 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.691 7.220 -6.257 1.00 11.71 H new ATOM 885 N LEU A 56 8.468 3.518 -2.999 1.00 6.91 N ATOM 886 CA LEU A 56 8.850 2.701 -1.880 1.00 8.29 C ATOM 887 C LEU A 56 10.190 3.006 -1.160 1.00 8.05 C ATOM 888 O LEU A 56 10.273 2.962 0.072 1.00 10.17 O ATOM 889 CB LEU A 56 8.874 1.255 -2.259 1.00 6.60 C ATOM 890 CG LEU A 56 7.403 0.683 -2.477 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.604 -0.488 -3.444 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.557 0.365 -1.226 1.00 8.64 C ATOM 0 H LEU A 56 8.250 2.978 -3.836 1.00 6.91 H new ATOM 0 HA LEU A 56 8.072 2.957 -1.160 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.454 1.127 -3.173 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.376 0.682 -1.480 1.00 6.60 H new ATOM 0 HG LEU A 56 6.757 1.463 -2.880 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.641 -0.952 -3.658 1.00 9.85 H new ATOM 0 HD12 LEU A 56 8.045 -0.122 -4.371 1.00 9.85 H new ATOM 0 HD13 LEU A 56 8.269 -1.224 -2.991 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.583 -0.015 -1.533 1.00 8.64 H new ATOM 0 HD22 LEU A 56 7.067 -0.387 -0.624 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.423 1.272 -0.637 1.00 8.64 H new ATOM 904 N SER A 57 11.257 3.433 -1.913 1.00 8.92 N ATOM 905 CA SER A 57 12.522 3.888 -1.418 1.00 9.00 C ATOM 906 C SER A 57 12.465 5.245 -0.590 1.00 9.44 C ATOM 907 O SER A 57 13.096 5.396 0.470 1.00 10.91 O ATOM 908 CB SER A 57 13.649 4.028 -2.505 1.00 10.32 C ATOM 909 OG SER A 57 13.444 5.102 -3.407 1.00 13.59 O ATOM 0 H SER A 57 11.214 3.455 -2.932 1.00 8.92 H new ATOM 0 HA SER A 57 12.786 3.073 -0.744 1.00 9.00 H new ATOM 0 HB2 SER A 57 14.608 4.164 -2.005 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.713 3.098 -3.070 1.00 10.32 H new ATOM 0 HG SER A 57 14.180 5.132 -4.053 1.00 13.59 H new ATOM 915 N ASP A 58 11.596 6.212 -0.987 1.00 9.11 N ATOM 916 CA ASP A 58 11.400 7.521 -0.393 1.00 7.91 C ATOM 917 C ASP A 58 10.783 7.337 0.988 1.00 9.12 C ATOM 918 O ASP A 58 11.041 8.210 1.817 1.00 8.61 O ATOM 919 CB ASP A 58 10.387 8.386 -1.242 1.00 8.41 C ATOM 920 CG ASP A 58 10.823 8.727 -2.670 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.929 9.286 -2.903 1.00 11.70 O ATOM 922 OD2 ASP A 58 9.995 8.459 -3.585 1.00 10.05 O ATOM 0 H ASP A 58 10.981 6.067 -1.788 1.00 9.11 H new ATOM 0 HA ASP A 58 12.366 8.025 -0.350 1.00 7.91 H new ATOM 0 HB2 ASP A 58 9.438 7.852 -1.291 1.00 8.41 H new ATOM 0 HB3 ASP A 58 10.201 9.318 -0.708 1.00 8.41 H new ATOM 927 N TYR A 59 10.118 6.229 1.271 1.00 7.97 N ATOM 928 CA TYR A 59 9.629 5.855 2.557 1.00 8.45 C ATOM 929 C TYR A 59 10.429 4.742 3.201 1.00 10.98 C ATOM 930 O TYR A 59 10.107 4.292 4.292 1.00 12.95 O ATOM 931 CB TYR A 59 8.218 5.279 2.320 1.00 7.94 C ATOM 932 CG TYR A 59 7.211 6.380 2.191 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.948 7.216 3.321 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.507 6.549 1.052 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.931 8.242 3.254 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.472 7.494 0.985 1.00 6.52 C ATOM 937 CZ TYR A 59 5.276 8.391 2.037 1.00 6.76 C ATOM 938 OH TYR A 59 4.269 9.400 1.979 1.00 7.63 O ATOM 0 H TYR A 59 9.900 5.536 0.555 1.00 7.97 H new ATOM 0 HA TYR A 59 9.674 6.728 3.208 1.00 8.45 H new ATOM 0 HB2 TYR A 59 8.216 4.670 1.416 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.944 4.624 3.147 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.513 7.080 4.231 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.743 5.951 0.184 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.693 8.861 4.106 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.827 7.528 0.120 1.00 6.52 H new ATOM 0 HH TYR A 59 4.691 10.276 1.859 1.00 7.63 H new ATOM 948 N ASN A 60 11.596 4.267 2.649 1.00 12.38 N ATOM 949 CA ASN A 60 12.511 3.342 3.354 1.00 13.94 C ATOM 950 C ASN A 60 11.853 2.042 3.695 1.00 14.16 C ATOM 951 O ASN A 60 12.138 1.398 4.699 1.00 14.26 O ATOM 952 CB ASN A 60 13.327 3.991 4.491 1.00 19.23 C ATOM 953 CG ASN A 60 14.013 5.269 4.026 1.00 22.65 C ATOM 954 OD1 ASN A 60 13.579 6.359 4.503 1.00 25.45 O ATOM 955 ND2 ASN A 60 15.021 5.079 3.157 1.00 24.09 N ATOM 0 H ASN A 60 11.912 4.520 1.713 1.00 12.38 H new ATOM 0 HA ASN A 60 13.289 3.082 2.636 1.00 13.94 H new ATOM 0 HB2 ASN A 60 12.669 4.215 5.331 1.00 19.23 H new ATOM 0 HB3 ASN A 60 14.075 3.285 4.852 1.00 19.23 H new ATOM 0 HD21 ASN A 60 15.543 5.879 2.799 1.00 24.09 H new ATOM 0 HD22 ASN A 60 15.264 4.135 2.856 1.00 24.09 H new ATOM 962 N ILE A 61 10.984 1.568 2.752 1.00 11.08 N ATOM 963 CA ILE A 61 10.224 0.308 2.901 1.00 11.78 C ATOM 964 C ILE A 61 11.153 -0.853 2.451 1.00 13.74 C ATOM 965 O ILE A 61 11.256 -1.182 1.275 1.00 14.60 O ATOM 966 CB ILE A 61 8.917 0.348 2.130 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.001 1.431 2.820 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.254 -1.058 2.161 1.00 13.29 C ATOM 969 CD1 ILE A 61 7.008 2.014 1.830 1.00 11.42 C ATOM 0 H ILE A 61 10.798 2.054 1.874 1.00 11.08 H new ATOM 0 HA ILE A 61 9.934 0.156 3.941 1.00 11.78 H new ATOM 0 HB ILE A 61 9.075 0.612 1.084 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.465 0.980 3.655 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.621 2.228 3.231 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.315 -1.030 1.608 1.00 13.29 H new ATOM 0 HG22 ILE A 61 8.924 -1.786 1.703 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.058 -1.345 3.194 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.389 2.758 2.331 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.547 2.485 1.008 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.374 1.218 1.439 1.00 11.42 H new ATOM 981 N GLN A 62 11.818 -1.533 3.428 1.00 13.97 N ATOM 982 CA GLN A 62 12.748 -2.602 3.120 1.00 15.52 C ATOM 983 C GLN A 62 11.968 -3.927 2.915 1.00 13.94 C ATOM 984 O GLN A 62 10.861 -4.084 3.396 1.00 12.15 O ATOM 985 CB GLN A 62 13.751 -2.786 4.268 1.00 19.53 C ATOM 986 CG GLN A 62 14.390 -1.437 4.677 1.00 26.38 C ATOM 987 CD GLN A 62 15.346 -1.736 5.847 1.00 30.61 C ATOM 988 OE1 GLN A 62 15.062 -1.546 7.046 1.00 33.23 O ATOM 989 NE2 GLN A 62 16.547 -2.314 5.519 1.00 32.71 N ATOM 0 H GLN A 62 11.712 -1.343 4.425 1.00 13.97 H new ATOM 0 HA GLN A 62 13.288 -2.342 2.210 1.00 15.52 H new ATOM 0 HB2 GLN A 62 13.246 -3.227 5.127 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.532 -3.483 3.964 1.00 19.53 H new ATOM 0 HG2 GLN A 62 14.930 -0.995 3.840 1.00 26.38 H new ATOM 0 HG3 GLN A 62 13.624 -0.721 4.976 1.00 26.38 H new ATOM 0 HE21 GLN A 62 16.786 -2.473 4.540 1.00 32.71 H new ATOM 0 HE22 GLN A 62 17.200 -2.585 6.254 1.00 32.71 H new ATOM 998 N LYS A 63 12.445 -4.936 2.272 1.00 11.73 N ATOM 999 CA LYS A 63 11.756 -6.168 2.033 1.00 11.97 C ATOM 1000 C LYS A 63 11.340 -6.933 3.222 1.00 10.41 C ATOM 1001 O LYS A 63 12.045 -6.966 4.232 1.00 9.59 O ATOM 1002 CB LYS A 63 12.684 -6.973 1.130 1.00 13.73 C ATOM 1003 CG LYS A 63 13.940 -7.524 1.749 1.00 16.98 C ATOM 1004 CD LYS A 63 14.960 -7.965 0.686 1.00 20.19 C ATOM 1005 CE LYS A 63 16.313 -8.421 1.161 1.00 23.42 C ATOM 1006 NZ LYS A 63 17.298 -8.595 0.102 1.00 25.97 N ATOM 0 H LYS A 63 13.383 -4.928 1.873 1.00 11.73 H new ATOM 0 HA LYS A 63 10.791 -5.945 1.577 1.00 11.97 H new ATOM 0 HB2 LYS A 63 12.116 -7.808 0.720 1.00 13.73 H new ATOM 0 HB3 LYS A 63 12.971 -6.340 0.291 1.00 13.73 H new ATOM 0 HG2 LYS A 63 14.390 -6.767 2.391 1.00 16.98 H new ATOM 0 HG3 LYS A 63 13.689 -8.373 2.385 1.00 16.98 H new ATOM 0 HD2 LYS A 63 14.515 -8.777 0.111 1.00 20.19 H new ATOM 0 HD3 LYS A 63 15.109 -7.132 -0.001 1.00 20.19 H new ATOM 0 HE2 LYS A 63 16.695 -7.696 1.880 1.00 23.42 H new ATOM 0 HE3 LYS A 63 16.198 -9.366 1.692 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 18.199 -8.910 0.515 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 16.959 -9.309 -0.574 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 17.440 -7.691 -0.392 1.00 25.97 H new ATOM 1020 N GLU A 64 10.144 -7.572 3.189 1.00 10.04 N ATOM 1021 CA GLU A 64 9.549 -8.398 4.195 1.00 10.94 C ATOM 1022 C GLU A 64 8.879 -7.564 5.271 1.00 9.74 C ATOM 1023 O GLU A 64 8.491 -7.964 6.367 1.00 9.42 O ATOM 1024 CB GLU A 64 10.451 -9.514 4.751 1.00 18.31 C ATOM 1025 CG GLU A 64 11.022 -10.395 3.595 1.00 24.16 C ATOM 1026 CD GLU A 64 12.236 -11.130 4.017 1.00 29.00 C ATOM 1027 OE1 GLU A 64 12.078 -12.196 4.737 1.00 31.72 O ATOM 1028 OE2 GLU A 64 13.337 -10.739 3.621 1.00 32.61 O ATOM 0 H GLU A 64 9.540 -7.496 2.370 1.00 10.04 H new ATOM 0 HA GLU A 64 8.767 -8.958 3.682 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.271 -9.075 5.319 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.882 -10.137 5.442 1.00 18.31 H new ATOM 0 HG2 GLU A 64 10.262 -11.105 3.268 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.258 -9.764 2.738 1.00 24.16 H new ATOM 1035 N SER A 65 8.661 -6.270 4.897 1.00 6.85 N ATOM 1036 CA SER A 65 7.966 -5.236 5.663 1.00 6.90 C ATOM 1037 C SER A 65 6.508 -5.316 5.452 1.00 4.72 C ATOM 1038 O SER A 65 6.033 -5.648 4.338 1.00 3.91 O ATOM 1039 CB SER A 65 8.475 -3.808 5.348 1.00 7.28 C ATOM 1040 OG SER A 65 8.008 -2.863 6.307 1.00 10.56 O ATOM 0 H SER A 65 8.991 -5.918 3.998 1.00 6.85 H new ATOM 0 HA SER A 65 8.188 -5.430 6.712 1.00 6.90 H new ATOM 0 HB2 SER A 65 9.565 -3.804 5.333 1.00 7.28 H new ATOM 0 HB3 SER A 65 8.142 -3.513 4.353 1.00 7.28 H new ATOM 0 HG SER A 65 7.228 -2.390 5.948 1.00 10.56 H new ATOM 1046 N THR A 66 5.733 -5.089 6.538 1.00 4.48 N ATOM 1047 CA THR A 66 4.254 -5.235 6.551 1.00 3.80 C ATOM 1048 C THR A 66 3.653 -3.885 6.492 1.00 4.60 C ATOM 1049 O THR A 66 3.586 -3.230 7.541 1.00 5.33 O ATOM 1050 CB THR A 66 3.677 -5.908 7.792 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.143 -7.253 7.918 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.146 -5.985 7.772 1.00 3.40 C ATOM 0 H THR A 66 6.117 -4.797 7.437 1.00 4.48 H new ATOM 0 HA THR A 66 4.019 -5.871 5.697 1.00 3.80 H new ATOM 0 HB THR A 66 4.009 -5.288 8.625 1.00 2.85 H new ATOM 0 HG1 THR A 66 3.758 -7.658 8.723 1.00 2.15 H new ATOM 0 HG21 THR A 66 1.794 -6.474 8.681 1.00 3.40 H new ATOM 0 HG22 THR A 66 1.732 -4.978 7.718 1.00 3.40 H new ATOM 0 HG23 THR A 66 1.822 -6.558 6.903 1.00 3.40 H new ATOM 1060 N LEU A 67 3.200 -3.434 5.332 1.00 4.17 N ATOM 1061 CA LEU A 67 2.362 -2.194 5.298 1.00 3.85 C ATOM 1062 C LEU A 67 0.961 -2.446 5.889 1.00 3.80 C ATOM 1063 O LEU A 67 0.317 -3.449 5.615 1.00 5.54 O ATOM 1064 CB LEU A 67 2.228 -1.684 3.826 1.00 7.18 C ATOM 1065 CG LEU A 67 3.574 -1.594 3.074 1.00 9.67 C ATOM 1066 CD1 LEU A 67 3.343 -1.074 1.661 1.00 8.12 C ATOM 1067 CD2 LEU A 67 4.661 -0.760 3.818 1.00 11.66 C ATOM 0 H LEU A 67 3.375 -3.869 4.426 1.00 4.17 H new ATOM 0 HA LEU A 67 2.857 -1.437 5.907 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.561 -2.350 3.280 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.760 -0.700 3.833 1.00 7.18 H new ATOM 0 HG LEU A 67 3.977 -2.606 3.029 1.00 9.67 H new ATOM 0 HD11 LEU A 67 4.296 -1.013 1.136 1.00 8.12 H new ATOM 0 HD12 LEU A 67 2.678 -1.753 1.128 1.00 8.12 H new ATOM 0 HD13 LEU A 67 2.890 -0.084 1.707 1.00 8.12 H new ATOM 0 HD21 LEU A 67 5.576 -0.744 3.226 1.00 11.66 H new ATOM 0 HD22 LEU A 67 4.303 0.260 3.960 1.00 11.66 H new ATOM 0 HD23 LEU A 67 4.865 -1.212 4.789 1.00 11.66 H new ATOM 1079 N HIS A 68 0.486 -1.563 6.746 1.00 2.94 N ATOM 1080 CA HIS A 68 -0.920 -1.655 7.077 1.00 4.17 C ATOM 1081 C HIS A 68 -1.766 -0.962 6.009 1.00 5.32 C ATOM 1082 O HIS A 68 -1.288 -0.066 5.322 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.209 -1.108 8.547 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.294 -1.765 9.557 1.00 9.95 C ATOM 1085 ND1 HIS A 68 -0.072 -1.241 10.799 1.00 13.74 N ATOM 1086 CD2 HIS A 68 0.228 -2.999 9.542 1.00 12.79 C ATOM 1087 CE1 HIS A 68 0.600 -2.221 11.452 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.776 -3.335 10.778 1.00 16.30 N ATOM 0 H HIS A 68 1.014 -0.818 7.201 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.209 -2.706 7.084 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.068 -0.027 8.572 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.248 -1.300 8.813 1.00 5.57 H new ATOM 0 HD2 HIS A 68 0.224 -3.651 8.681 1.00 12.79 H new ATOM 0 HE1 HIS A 68 0.967 -2.094 12.460 1.00 14.75 H new ATOM 0 HE2 HIS A 68 1.201 -4.212 11.079 1.00 16.30 H new ATOM 1096 N LEU A 69 -2.966 -1.461 5.791 1.00 5.29 N ATOM 1097 CA LEU A 69 -3.801 -0.983 4.640 1.00 3.97 C ATOM 1098 C LEU A 69 -5.217 -0.788 5.206 1.00 5.07 C ATOM 1099 O LEU A 69 -5.733 -1.664 5.882 1.00 4.34 O ATOM 1100 CB LEU A 69 -3.737 -1.985 3.487 1.00 6.08 C ATOM 1101 CG LEU A 69 -4.833 -1.797 2.447 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -4.875 -0.399 1.701 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -4.691 -2.867 1.316 1.00 9.96 C ATOM 0 H LEU A 69 -3.402 -2.182 6.365 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.443 -0.044 4.217 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -2.767 -1.900 2.998 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -3.803 -2.995 3.892 1.00 6.08 H new ATOM 0 HG LEU A 69 -5.743 -1.883 3.040 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -5.699 -0.392 0.987 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.020 0.398 2.430 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -3.935 -0.241 1.172 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -5.480 -2.723 0.578 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -3.719 -2.760 0.834 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -4.775 -3.865 1.747 1.00 9.96 H new ATOM 1115 N VAL A 70 -5.749 0.414 5.015 1.00 4.29 N ATOM 1116 CA VAL A 70 -6.954 0.942 5.615 1.00 6.26 C ATOM 1117 C VAL A 70 -7.959 1.141 4.521 1.00 9.22 C ATOM 1118 O VAL A 70 -7.708 1.823 3.529 1.00 9.36 O ATOM 1119 CB VAL A 70 -6.778 2.211 6.471 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -8.036 2.954 7.055 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -5.632 2.078 7.442 1.00 8.54 C ATOM 0 H VAL A 70 -5.311 1.090 4.389 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.297 0.209 6.345 1.00 6.26 H new ATOM 0 HB VAL A 70 -6.522 2.943 5.705 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -7.712 3.822 7.628 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -8.679 3.279 6.237 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -8.590 2.276 7.705 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -5.542 2.994 8.026 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -5.818 1.238 8.111 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -4.707 1.906 6.892 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.206 0.607 4.663 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.220 0.702 3.681 1.00 16.06 C ATOM 1133 C LEU A 71 -11.372 1.468 4.243 1.00 18.09 C ATOM 1134 O LEU A 71 -11.624 1.404 5.434 1.00 19.26 O ATOM 1135 CB LEU A 71 -10.788 -0.669 3.164 1.00 17.10 C ATOM 1136 CG LEU A 71 -9.718 -1.582 2.645 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -10.354 -2.833 2.047 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -8.885 -0.875 1.543 1.00 19.57 C ATOM 0 H LEU A 71 -9.497 0.096 5.497 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.743 1.191 2.831 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.321 -1.165 3.975 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.514 -0.481 2.373 1.00 17.10 H new ATOM 0 HG LEU A 71 -9.065 -1.851 3.476 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -9.573 -3.494 1.671 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -10.929 -3.351 2.814 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -11.015 -2.549 1.228 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -8.113 -1.553 1.179 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -9.539 -0.592 0.718 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -8.417 0.018 1.957 1.00 19.57 H new ATOM 1150 N ARG A 72 -12.059 2.249 3.346 1.00 21.47 N ATOM 1151 CA ARG A 72 -13.284 2.924 3.702 1.00 25.83 C ATOM 1152 C ARG A 72 -14.438 1.995 4.136 1.00 27.74 C ATOM 1153 O ARG A 72 -15.028 2.222 5.182 1.00 30.65 O ATOM 1154 CB ARG A 72 -13.771 3.823 2.563 1.00 28.49 C ATOM 1155 CG ARG A 72 -12.680 4.889 2.212 1.00 31.79 C ATOM 1156 CD ARG A 72 -13.328 5.955 1.347 1.00 34.05 C ATOM 1157 NE ARG A 72 -12.256 6.600 0.527 1.00 35.08 N ATOM 1158 CZ ARG A 72 -12.658 7.469 -0.441 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -13.924 7.895 -0.567 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -11.760 8.008 -1.206 1.00 35.02 N ATOM 0 H ARG A 72 -11.759 2.405 2.384 1.00 21.47 H new ATOM 0 HA ARG A 72 -13.017 3.518 4.576 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -13.996 3.219 1.684 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -14.696 4.321 2.853 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -12.273 5.331 3.121 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -11.848 4.423 1.684 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -14.087 5.513 0.702 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -13.830 6.696 1.968 1.00 34.05 H new ATOM 0 HE ARG A 72 -11.269 6.398 0.686 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -14.640 7.567 0.082 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -14.171 8.547 -1.311 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -10.775 7.778 -1.076 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -12.039 8.662 -1.938 1.00 35.02 H new ATOM 1174 N LEU A 73 -14.795 0.868 3.457 1.00 28.93 N ATOM 1175 CA LEU A 73 -15.903 0.001 3.776 1.00 30.76 C ATOM 1176 C LEU A 73 -15.425 -1.256 4.451 1.00 32.18 C ATOM 1177 O LEU A 73 -14.400 -1.817 4.118 1.00 32.31 O ATOM 1178 CB LEU A 73 -16.745 -0.321 2.491 1.00 30.53 C ATOM 1179 CG LEU A 73 -17.420 0.919 1.723 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -17.696 0.428 0.235 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -18.696 1.325 2.416 1.00 29.11 C ATOM 0 H LEU A 73 -14.276 0.549 2.639 1.00 28.93 H new ATOM 0 HA LEU A 73 -16.555 0.522 4.477 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -16.098 -0.843 1.786 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -17.537 -1.016 2.772 1.00 30.53 H new ATOM 0 HG LEU A 73 -16.772 1.795 1.721 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -18.157 1.235 -0.335 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -16.754 0.143 -0.235 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -18.366 -0.431 0.254 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -19.145 2.166 1.888 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -19.391 0.485 2.420 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -18.475 1.618 3.443 1.00 29.11 H new ATOM 1193 N ARG A 74 -16.171 -1.708 5.507 1.00 33.82 N ATOM 1194 CA ARG A 74 -15.829 -2.868 6.275 1.00 35.33 C ATOM 1195 C ARG A 74 -15.798 -4.152 5.431 1.00 36.22 C ATOM 1196 O ARG A 74 -14.971 -5.024 5.673 1.00 36.70 O ATOM 1197 CB ARG A 74 -16.832 -2.899 7.444 1.00 36.91 C ATOM 1198 CG ARG A 74 -16.447 -3.639 8.712 1.00 38.62 C ATOM 1199 CD ARG A 74 -16.209 -5.136 8.585 1.00 39.75 C ATOM 1200 NE ARG A 74 -17.390 -5.750 7.866 1.00 41.13 N ATOM 1201 CZ ARG A 74 -17.438 -7.041 7.662 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -16.499 -7.904 8.079 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -18.444 -7.520 6.920 1.00 41.93 N ATOM 0 H ARG A 74 -17.026 -1.248 5.821 1.00 33.82 H new ATOM 0 HA ARG A 74 -14.810 -2.814 6.658 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -17.054 -1.867 7.717 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -17.759 -3.337 7.073 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -15.540 -3.183 9.110 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -17.233 -3.481 9.450 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -15.288 -5.328 8.034 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -16.090 -5.586 9.571 1.00 39.75 H new ATOM 0 HE ARG A 74 -18.151 -5.155 7.539 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -15.684 -7.564 8.590 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -16.600 -8.900 7.885 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -19.141 -6.883 6.534 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -18.513 -8.522 6.740 1.00 41.93 H new ATOM 1217 N GLY A 75 -16.680 -4.281 4.460 1.00 36.31 N ATOM 1218 CA GLY A 75 -16.688 -5.332 3.464 1.00 36.07 C ATOM 1219 C GLY A 75 -15.450 -5.558 2.537 1.00 36.16 C ATOM 1220 O GLY A 75 -14.536 -4.716 2.483 1.00 36.26 O ATOM 0 H GLY A 75 -17.449 -3.622 4.339 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -16.873 -6.270 3.988 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -17.546 -5.154 2.816 1.00 36.07 H new ATOM 1224 N GLY A 76 -15.502 -6.643 1.763 1.00 36.05 N ATOM 1225 CA GLY A 76 -14.566 -7.016 0.750 1.00 36.19 C ATOM 1226 C GLY A 76 -14.301 -8.459 0.859 1.00 36.20 C ATOM 1227 O GLY A 76 -13.583 -8.868 1.811 1.00 0.00 O ATOM 1228 OXT GLY A 76 -14.695 -9.249 -0.075 1.00 0.00 O ATOM 0 H GLY A 76 -16.261 -7.319 1.849 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -14.963 -6.779 -0.237 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -13.640 -6.452 0.865 1.00 36.19 H new TER 1232 GLY A 76