USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=17 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 6 LYS NZ :NH3+ 144:sc= 1.18 (180deg=-1.46) USER MOD Set 1.2: A 12 THR OG1 : rot 160:sc= 0.997 USER MOD Single : A 1 MET CE :methyl 172:sc= -0.0437 (180deg=-0.166) USER MOD Single : A 1 MET N :NH3+ 162:sc= 2.57 (180deg=2.31) USER MOD Single : A 2 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 7 THR OG1 : rot 180:sc= -0.0931 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 168:sc= 1.22 (180deg=0.983) USER MOD Single : A 14 THR OG1 : rot -51:sc= 0.671 USER MOD Single : A 20 SER OG : rot 180:sc= 0.00433 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.534 USER MOD Single : A 25 ASN : amide:sc= -0.0258 X(o=-0.026,f=-0.45) USER MOD Single : A 27 LYS NZ :NH3+ 168:sc= 2.53 (180deg=2.31) USER MOD Single : A 29 LYS NZ :NH3+ -172:sc= 0.107 (180deg=-0.0257) USER MOD Single : A 31 GLN : amide:sc=-0.00461 X(o=-0.0046,f=-0.11) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.21 X(o=-0.21,f=-0.084) USER MOD Single : A 41 GLN : amide:sc= 0.537 K(o=0.54,f=-0.72) 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=-0.024) USER MOD Single : A 55 THR OG1 : rot -47:sc= 1.18 USER MOD Single : A 57 SER OG : rot 66:sc= 1.16 USER MOD Single : A 59 TYR OH : rot 50:sc= 0.74 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,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 72:sc= 1.23 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.050 -7.470 -4.955 1.00 9.67 N ATOM 2 CA MET A 1 11.297 -7.821 -3.547 1.00 10.38 C ATOM 3 C MET A 1 9.906 -7.932 -3.029 1.00 9.62 C ATOM 4 O MET A 1 8.946 -7.354 -3.604 1.00 9.62 O ATOM 5 CB MET A 1 12.140 -6.757 -2.824 1.00 13.77 C ATOM 6 CG MET A 1 11.448 -5.371 -2.600 1.00 16.29 C ATOM 7 SD MET A 1 12.544 -4.078 -1.945 1.00 17.17 S ATOM 8 CE MET A 1 11.145 -2.950 -1.849 1.00 16.11 C ATOM 0 H1 MET A 1 11.914 -7.066 -5.369 1.00 9.67 H new ATOM 0 H2 MET A 1 10.779 -8.324 -5.483 1.00 9.67 H new ATOM 0 H3 MET A 1 10.281 -6.771 -5.009 1.00 9.67 H new ATOM 0 HA MET A 1 11.884 -8.728 -3.400 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.436 -7.154 -1.853 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.054 -6.596 -3.395 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.031 -5.030 -3.548 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.612 -5.503 -1.913 1.00 16.29 H new ATOM 0 HE1 MET A 1 11.446 -2.040 -1.329 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.810 -2.699 -2.856 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.330 -3.426 -1.304 1.00 16.11 H new ATOM 20 N GLN A 2 9.724 -8.620 -1.899 1.00 9.27 N ATOM 21 CA GLN A 2 8.408 -8.647 -1.310 1.00 9.07 C ATOM 22 C GLN A 2 8.131 -7.681 -0.177 1.00 8.72 C ATOM 23 O GLN A 2 9.036 -7.166 0.472 1.00 8.22 O ATOM 24 CB GLN A 2 7.982 -10.065 -1.022 1.00 14.46 C ATOM 25 CG GLN A 2 8.733 -10.774 0.118 1.00 17.01 C ATOM 26 CD GLN A 2 8.445 -12.309 0.046 1.00 20.10 C ATOM 27 OE1 GLN A 2 7.353 -12.822 -0.180 1.00 21.89 O ATOM 28 NE2 GLN A 2 9.527 -13.036 0.276 1.00 19.49 N ATOM 0 H GLN A 2 10.445 -9.141 -1.400 1.00 9.27 H new ATOM 0 HA GLN A 2 7.758 -8.235 -2.082 1.00 9.07 H new ATOM 0 HB2 GLN A 2 6.918 -10.063 -0.784 1.00 14.46 H new ATOM 0 HB3 GLN A 2 8.104 -10.652 -1.932 1.00 14.46 H new ATOM 0 HG2 GLN A 2 9.804 -10.588 0.035 1.00 17.01 H new ATOM 0 HG3 GLN A 2 8.415 -10.377 1.082 1.00 17.01 H new ATOM 0 HE21 GLN A 2 10.419 -12.578 0.460 1.00 19.49 H new ATOM 0 HE22 GLN A 2 9.468 -14.054 0.269 1.00 19.49 H new ATOM 37 N ILE A 3 6.858 -7.314 0.087 1.00 5.87 N ATOM 38 CA ILE A 3 6.461 -6.511 1.259 1.00 5.07 C ATOM 39 C ILE A 3 5.119 -7.070 1.714 1.00 4.01 C ATOM 40 O ILE A 3 4.481 -7.786 0.956 1.00 4.61 O ATOM 41 CB ILE A 3 6.283 -4.978 0.998 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.350 -4.616 -0.236 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.752 -4.403 0.832 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.893 -3.092 -0.211 1.00 10.83 C ATOM 0 H ILE A 3 6.073 -7.570 -0.513 1.00 5.87 H new ATOM 0 HA ILE A 3 7.264 -6.586 1.992 1.00 5.07 H new ATOM 0 HB ILE A 3 5.753 -4.522 1.835 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.882 -4.820 -1.165 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.470 -5.259 -0.226 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.704 -3.330 0.646 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.320 -4.588 1.744 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.243 -4.895 -0.008 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.257 -2.889 -1.073 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.337 -2.894 0.705 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.772 -2.448 -0.249 1.00 10.83 H new ATOM 56 N PHE A 4 4.704 -6.859 2.971 1.00 4.55 N ATOM 57 CA PHE A 4 3.542 -7.592 3.482 1.00 4.68 C ATOM 58 C PHE A 4 2.366 -6.670 3.949 1.00 5.30 C ATOM 59 O PHE A 4 2.601 -5.913 4.876 1.00 5.58 O ATOM 60 CB PHE A 4 3.848 -8.545 4.713 1.00 4.83 C ATOM 61 CG PHE A 4 4.783 -9.752 4.362 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.347 -10.709 3.471 1.00 6.69 C ATOM 63 CD2 PHE A 4 6.115 -9.727 4.719 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.219 -11.686 2.973 1.00 9.10 C ATOM 65 CE2 PHE A 4 7.021 -10.709 4.321 1.00 10.61 C ATOM 66 CZ PHE A 4 6.548 -11.653 3.404 1.00 8.90 C ATOM 0 H PHE A 4 5.137 -6.212 3.630 1.00 4.55 H new ATOM 0 HA PHE A 4 3.260 -8.180 2.609 1.00 4.68 H new ATOM 0 HB2 PHE A 4 4.310 -7.959 5.508 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.907 -8.929 5.106 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.315 -10.706 3.151 1.00 6.69 H new ATOM 0 HD2 PHE A 4 6.471 -8.913 5.333 1.00 8.34 H new ATOM 0 HE1 PHE A 4 4.876 -12.439 2.279 1.00 9.10 H new ATOM 0 HE2 PHE A 4 8.032 -10.739 4.700 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.238 -12.386 3.013 1.00 8.90 H new ATOM 76 N VAL A 5 1.174 -6.601 3.334 1.00 4.44 N ATOM 77 CA VAL A 5 0.166 -5.617 3.589 1.00 3.87 C ATOM 78 C VAL A 5 -0.873 -6.307 4.362 1.00 4.93 C ATOM 79 O VAL A 5 -1.343 -7.405 4.011 1.00 6.84 O ATOM 80 CB VAL A 5 -0.489 -5.127 2.299 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.462 -4.019 2.531 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.563 -4.510 1.233 1.00 9.13 C ATOM 0 H VAL A 5 0.896 -7.271 2.616 1.00 4.44 H new ATOM 0 HA VAL A 5 0.609 -4.760 4.097 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.968 -6.028 1.915 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.896 -3.711 1.580 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.253 -4.363 3.197 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -0.948 -3.172 2.986 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.028 -4.182 0.342 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.078 -3.660 1.680 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.292 -5.272 0.959 1.00 9.13 H new ATOM 92 N LYS A 6 -1.253 -5.794 5.510 1.00 6.04 N ATOM 93 CA LYS A 6 -2.232 -6.310 6.448 1.00 6.12 C ATOM 94 C LYS A 6 -3.639 -5.711 6.402 1.00 6.57 C ATOM 95 O LYS A 6 -3.843 -4.540 6.650 1.00 5.76 O ATOM 96 CB LYS A 6 -1.595 -6.091 7.895 1.00 7.45 C ATOM 97 CG LYS A 6 -0.270 -6.846 8.109 1.00 11.12 C ATOM 98 CD LYS A 6 -0.376 -8.318 7.904 1.00 14.54 C ATOM 99 CE LYS A 6 0.980 -8.860 8.166 1.00 18.84 C ATOM 100 NZ LYS A 6 0.958 -10.283 8.256 1.00 20.55 N ATOM 0 H LYS A 6 -0.847 -4.921 5.845 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.413 -7.350 6.178 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.425 -5.026 8.050 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.312 -6.412 8.650 1.00 7.45 H new ATOM 0 HG2 LYS A 6 0.479 -6.447 7.426 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.087 -6.654 9.121 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -1.110 -8.755 8.581 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -0.701 -8.549 6.890 1.00 14.54 H new ATOM 0 HE2 LYS A 6 1.657 -8.554 7.369 1.00 18.84 H new ATOM 0 HE3 LYS A 6 1.369 -8.440 9.094 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 1.830 -10.671 7.842 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 0.893 -10.567 9.254 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 0.135 -10.651 7.738 1.00 20.55 H new ATOM 114 N THR A 7 -4.656 -6.560 6.026 1.00 7.41 N ATOM 115 CA THR A 7 -5.995 -6.028 5.973 1.00 7.48 C ATOM 116 C THR A 7 -6.682 -6.183 7.326 1.00 8.75 C ATOM 117 O THR A 7 -6.316 -6.983 8.203 1.00 8.58 O ATOM 118 CB THR A 7 -6.831 -6.558 4.845 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.395 -7.848 5.060 1.00 11.78 O ATOM 120 CG2 THR A 7 -5.872 -6.677 3.622 1.00 9.17 C ATOM 0 H THR A 7 -4.552 -7.544 5.778 1.00 7.41 H new ATOM 0 HA THR A 7 -5.893 -4.966 5.751 1.00 7.48 H new ATOM 0 HB THR A 7 -7.672 -5.877 4.717 1.00 9.61 H new ATOM 0 HG1 THR A 7 -7.922 -8.109 4.276 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.423 -7.060 2.763 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.464 -5.695 3.383 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.057 -7.360 3.864 1.00 9.17 H new ATOM 128 N LEU A 8 -7.777 -5.412 7.517 1.00 9.84 N ATOM 129 CA LEU A 8 -8.595 -5.339 8.770 1.00 14.15 C ATOM 130 C LEU A 8 -8.999 -6.681 9.330 1.00 17.37 C ATOM 131 O LEU A 8 -8.879 -7.002 10.529 1.00 17.01 O ATOM 132 CB LEU A 8 -9.906 -4.514 8.589 1.00 16.63 C ATOM 133 CG LEU A 8 -10.818 -4.402 9.888 1.00 18.88 C ATOM 134 CD1 LEU A 8 -10.037 -3.722 10.991 1.00 19.31 C ATOM 135 CD2 LEU A 8 -12.041 -3.596 9.438 1.00 18.59 C ATOM 0 H LEU A 8 -8.135 -4.799 6.784 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.919 -4.847 9.469 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -9.642 -3.508 8.262 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.493 -4.965 7.789 1.00 16.63 H new ATOM 0 HG LEU A 8 -11.128 -5.365 10.293 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -10.659 -3.644 11.882 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -9.146 -4.307 11.220 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -9.742 -2.724 10.666 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -12.724 -3.472 10.278 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -11.721 -2.616 9.083 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -12.549 -4.125 8.632 1.00 18.59 H new ATOM 147 N THR A 9 -9.489 -7.606 8.437 1.00 18.33 N ATOM 148 CA THR A 9 -9.974 -8.849 8.971 1.00 19.24 C ATOM 149 C THR A 9 -8.860 -9.939 9.144 1.00 19.48 C ATOM 150 O THR A 9 -9.117 -11.094 9.381 1.00 23.14 O ATOM 151 CB THR A 9 -11.105 -9.393 8.194 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.742 -9.597 6.820 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.320 -8.508 8.270 1.00 19.70 C ATOM 0 H THR A 9 -9.542 -7.495 7.424 1.00 18.33 H new ATOM 0 HA THR A 9 -10.331 -8.597 9.970 1.00 19.24 H new ATOM 0 HB THR A 9 -11.355 -10.354 8.643 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.509 -9.959 6.329 1.00 20.24 H new ATOM 0 HG21 THR A 9 -13.127 -8.947 7.684 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.636 -8.413 9.309 1.00 19.70 H new ATOM 0 HG23 THR A 9 -12.078 -7.522 7.872 1.00 19.70 H new ATOM 161 N GLY A 10 -7.540 -9.615 8.994 1.00 19.43 N ATOM 162 CA GLY A 10 -6.472 -10.523 9.366 1.00 18.74 C ATOM 163 C GLY A 10 -5.965 -11.284 8.152 1.00 17.62 C ATOM 164 O GLY A 10 -5.265 -12.291 8.178 1.00 19.74 O ATOM 0 H GLY A 10 -7.217 -8.725 8.615 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -5.653 -9.963 9.818 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -6.831 -11.226 10.118 1.00 18.74 H new ATOM 168 N LYS A 11 -6.252 -10.748 6.951 1.00 13.56 N ATOM 169 CA LYS A 11 -5.644 -11.263 5.765 1.00 11.91 C ATOM 170 C LYS A 11 -4.318 -10.580 5.463 1.00 10.18 C ATOM 171 O LYS A 11 -4.192 -9.392 5.725 1.00 9.10 O ATOM 172 CB LYS A 11 -6.556 -11.162 4.539 1.00 13.43 C ATOM 173 CG LYS A 11 -5.961 -11.860 3.264 1.00 16.69 C ATOM 174 CD LYS A 11 -7.039 -12.085 2.199 1.00 17.92 C ATOM 175 CE LYS A 11 -7.432 -10.822 1.548 1.00 20.81 C ATOM 176 NZ LYS A 11 -8.272 -11.159 0.377 1.00 21.93 N ATOM 0 H LYS A 11 -6.895 -9.970 6.803 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.463 -12.318 5.969 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.521 -11.612 4.774 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.740 -10.111 4.317 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.161 -11.246 2.851 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -5.518 -12.816 3.543 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -6.669 -12.782 1.447 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.914 -12.546 2.658 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -7.983 -10.189 2.244 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -6.550 -10.262 1.237 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -8.729 -10.297 0.018 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -7.677 -11.572 -0.370 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -9.000 -11.846 0.658 1.00 21.93 H new ATOM 190 N THR A 12 -3.272 -11.281 4.993 1.00 9.63 N ATOM 191 CA THR A 12 -1.960 -10.823 4.688 1.00 9.85 C ATOM 192 C THR A 12 -1.738 -10.900 3.206 1.00 11.66 C ATOM 193 O THR A 12 -1.943 -11.956 2.594 1.00 12.33 O ATOM 194 CB THR A 12 -0.889 -11.657 5.331 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.036 -11.595 6.752 1.00 10.91 O ATOM 196 CG2 THR A 12 0.519 -11.051 5.085 1.00 9.63 C ATOM 0 H THR A 12 -3.363 -12.280 4.808 1.00 9.63 H new ATOM 0 HA THR A 12 -1.893 -9.803 5.067 1.00 9.85 H new ATOM 0 HB THR A 12 -0.981 -12.661 4.917 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.576 -12.357 7.162 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.273 -11.677 5.562 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.713 -11.003 4.013 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.561 -10.047 5.506 1.00 9.63 H new ATOM 204 N ILE A 13 -1.509 -9.759 2.551 1.00 10.42 N ATOM 205 CA ILE A 13 -1.236 -9.717 1.156 1.00 11.84 C ATOM 206 C ILE A 13 0.256 -9.585 1.015 1.00 10.55 C ATOM 207 O ILE A 13 0.860 -8.599 1.395 1.00 11.92 O ATOM 208 CB ILE A 13 -1.815 -8.608 0.298 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.279 -8.362 0.691 1.00 14.87 C ATOM 210 CG2 ILE A 13 -1.703 -9.043 -1.224 1.00 17.08 C ATOM 211 CD1 ILE A 13 -3.889 -7.084 0.094 1.00 16.46 C ATOM 0 H ILE A 13 -1.513 -8.843 3.000 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.716 -10.623 0.787 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.264 -7.680 0.449 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -3.876 -9.217 0.375 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -3.347 -8.310 1.778 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -2.115 -8.258 -1.858 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -0.656 -9.205 -1.480 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -2.261 -9.966 -1.381 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -4.924 -6.987 0.422 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -3.319 -6.218 0.430 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -3.857 -7.139 -0.994 1.00 16.46 H new ATOM 223 N THR A 14 0.862 -10.599 0.358 1.00 9.39 N ATOM 224 CA THR A 14 2.225 -10.645 0.005 1.00 9.63 C ATOM 225 C THR A 14 2.253 -10.024 -1.380 1.00 11.20 C ATOM 226 O THR A 14 1.564 -10.397 -2.318 1.00 11.63 O ATOM 227 CB THR A 14 2.703 -12.069 -0.047 1.00 10.38 C ATOM 228 OG1 THR A 14 2.679 -12.646 1.241 1.00 16.30 O ATOM 229 CG2 THR A 14 4.175 -12.085 -0.446 1.00 11.66 C ATOM 0 H THR A 14 0.353 -11.432 0.062 1.00 9.39 H new ATOM 0 HA THR A 14 2.870 -10.128 0.716 1.00 9.63 H new ATOM 0 HB THR A 14 2.061 -12.607 -0.745 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.153 -12.063 1.870 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.530 -13.115 -0.486 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.291 -11.623 -1.426 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.757 -11.529 0.289 1.00 11.66 H new ATOM 237 N LEU A 15 3.067 -8.965 -1.498 1.00 8.29 N ATOM 238 CA LEU A 15 3.124 -8.275 -2.758 1.00 9.03 C ATOM 239 C LEU A 15 4.515 -8.334 -3.330 1.00 8.59 C ATOM 240 O LEU A 15 5.470 -8.668 -2.629 1.00 7.79 O ATOM 241 CB LEU A 15 2.705 -6.789 -2.707 1.00 11.08 C ATOM 242 CG LEU A 15 1.200 -6.523 -2.439 1.00 15.79 C ATOM 243 CD1 LEU A 15 0.895 -4.997 -2.314 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.211 -7.072 -3.514 1.00 15.27 C ATOM 0 H LEU A 15 3.665 -8.593 -0.760 1.00 8.29 H new ATOM 0 HA LEU A 15 2.400 -8.798 -3.383 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.287 -6.293 -1.930 1.00 11.08 H new ATOM 0 HB3 LEU A 15 2.975 -6.322 -3.654 1.00 11.08 H new ATOM 0 HG LEU A 15 1.032 -7.064 -1.508 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.169 -4.853 -2.127 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.469 -4.578 -1.488 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.172 -4.494 -3.240 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.812 -6.830 -3.225 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.433 -6.617 -4.479 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.320 -8.154 -3.590 1.00 15.27 H new ATOM 256 N GLU A 16 4.702 -8.167 -4.673 1.00 11.04 N ATOM 257 CA GLU A 16 6.018 -8.202 -5.284 1.00 11.50 C ATOM 258 C GLU A 16 6.235 -6.843 -5.912 1.00 10.13 C ATOM 259 O GLU A 16 5.564 -6.389 -6.840 1.00 9.83 O ATOM 260 CB GLU A 16 6.087 -9.275 -6.367 1.00 17.22 C ATOM 261 CG GLU A 16 7.480 -9.377 -7.095 1.00 23.33 C ATOM 262 CD GLU A 16 8.558 -9.904 -6.160 1.00 26.99 C ATOM 263 OE1 GLU A 16 8.325 -10.890 -5.401 1.00 28.90 O ATOM 264 OE2 GLU A 16 9.717 -9.410 -6.270 1.00 28.86 O ATOM 0 H GLU A 16 3.941 -8.008 -5.333 1.00 11.04 H new ATOM 0 HA GLU A 16 6.779 -8.434 -4.539 1.00 11.50 H new ATOM 0 HB2 GLU A 16 5.853 -10.241 -5.920 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.316 -9.073 -7.111 1.00 17.22 H new ATOM 0 HG2 GLU A 16 7.393 -10.035 -7.960 1.00 23.33 H new ATOM 0 HG3 GLU A 16 7.769 -8.395 -7.469 1.00 23.33 H new ATOM 271 N VAL A 17 7.194 -6.129 -5.358 1.00 8.99 N ATOM 272 CA VAL A 17 7.485 -4.756 -5.677 1.00 8.85 C ATOM 273 C VAL A 17 8.869 -4.511 -6.169 1.00 8.04 C ATOM 274 O VAL A 17 9.725 -5.386 -5.973 1.00 8.99 O ATOM 275 CB VAL A 17 7.064 -3.837 -4.491 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.614 -4.011 -4.202 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.897 -4.170 -3.205 1.00 10.54 C ATOM 0 H VAL A 17 7.815 -6.511 -4.644 1.00 8.99 H new ATOM 0 HA VAL A 17 6.878 -4.491 -6.543 1.00 8.85 H new ATOM 0 HB VAL A 17 7.258 -2.803 -4.776 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.328 -3.365 -3.372 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.033 -3.746 -5.085 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.418 -5.050 -3.937 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.586 -3.516 -2.390 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.728 -5.209 -2.921 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.957 -4.017 -3.408 1.00 10.54 H new ATOM 287 N GLU A 18 9.100 -3.350 -6.774 1.00 7.29 N ATOM 288 CA GLU A 18 10.417 -2.720 -6.843 1.00 7.08 C ATOM 289 C GLU A 18 10.503 -1.493 -5.948 1.00 6.45 C ATOM 290 O GLU A 18 9.462 -0.945 -5.634 1.00 5.28 O ATOM 291 CB GLU A 18 10.784 -2.340 -8.298 1.00 10.28 C ATOM 292 CG GLU A 18 11.228 -3.539 -9.116 1.00 12.65 C ATOM 293 CD GLU A 18 12.392 -4.322 -8.505 1.00 14.15 C ATOM 294 OE1 GLU A 18 13.399 -3.694 -8.125 1.00 18.17 O ATOM 295 OE2 GLU A 18 12.229 -5.548 -8.316 1.00 14.33 O ATOM 0 H GLU A 18 8.368 -2.812 -7.237 1.00 7.29 H new ATOM 0 HA GLU A 18 11.136 -3.455 -6.483 1.00 7.08 H new ATOM 0 HB2 GLU A 18 9.922 -1.876 -8.778 1.00 10.28 H new ATOM 0 HB3 GLU A 18 11.581 -1.597 -8.286 1.00 10.28 H new ATOM 0 HG2 GLU A 18 10.380 -4.212 -9.243 1.00 12.65 H new ATOM 0 HG3 GLU A 18 11.517 -3.199 -10.111 1.00 12.65 H new ATOM 302 N PRO A 19 11.608 -1.023 -5.373 1.00 7.24 N ATOM 303 CA PRO A 19 11.566 0.083 -4.428 1.00 7.07 C ATOM 304 C PRO A 19 11.362 1.409 -5.108 1.00 6.65 C ATOM 305 O PRO A 19 11.167 2.392 -4.396 1.00 6.37 O ATOM 306 CB PRO A 19 12.932 0.013 -3.747 1.00 7.61 C ATOM 307 CG PRO A 19 13.852 -0.543 -4.859 1.00 8.16 C ATOM 308 CD PRO A 19 12.943 -1.560 -5.554 1.00 7.49 C ATOM 0 HA PRO A 19 10.731 0.003 -3.732 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.262 0.994 -3.404 1.00 7.61 H new ATOM 0 HB3 PRO A 19 12.914 -0.640 -2.875 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.184 0.239 -5.542 1.00 8.16 H new ATOM 0 HG3 PRO A 19 14.748 -1.010 -4.450 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.192 -1.661 -6.610 1.00 7.49 H new ATOM 0 HD3 PRO A 19 13.038 -2.550 -5.108 1.00 7.49 H new ATOM 316 N SER A 20 11.486 1.394 -6.434 1.00 6.80 N ATOM 317 CA SER A 20 11.117 2.464 -7.333 1.00 6.28 C ATOM 318 C SER A 20 9.636 2.568 -7.613 1.00 8.45 C ATOM 319 O SER A 20 9.137 3.603 -8.061 1.00 7.26 O ATOM 320 CB SER A 20 11.957 2.353 -8.626 1.00 8.57 C ATOM 321 OG SER A 20 11.832 1.077 -9.244 1.00 11.13 O ATOM 0 H SER A 20 11.868 0.587 -6.928 1.00 6.80 H new ATOM 0 HA SER A 20 11.346 3.402 -6.828 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.644 3.126 -9.328 1.00 8.57 H new ATOM 0 HB3 SER A 20 13.005 2.540 -8.393 1.00 8.57 H new ATOM 0 HG SER A 20 12.378 1.053 -10.058 1.00 11.13 H new ATOM 327 N ASP A 21 8.864 1.494 -7.542 1.00 7.50 N ATOM 328 CA ASP A 21 7.456 1.503 -7.870 1.00 7.70 C ATOM 329 C ASP A 21 6.640 2.464 -7.025 1.00 7.08 C ATOM 330 O ASP A 21 6.896 2.621 -5.842 1.00 8.11 O ATOM 331 CB ASP A 21 6.875 0.096 -7.751 1.00 11.00 C ATOM 332 CG ASP A 21 7.486 -0.865 -8.798 1.00 15.32 C ATOM 333 OD1 ASP A 21 8.087 -0.447 -9.784 1.00 18.03 O ATOM 334 OD2 ASP A 21 7.278 -2.107 -8.579 1.00 14.36 O ATOM 0 H ASP A 21 9.209 0.580 -7.250 1.00 7.50 H new ATOM 0 HA ASP A 21 7.389 1.855 -8.899 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.061 -0.291 -6.749 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.794 0.136 -7.881 1.00 11.00 H new ATOM 339 N THR A 22 5.603 3.134 -7.620 1.00 5.37 N ATOM 340 CA THR A 22 4.841 4.173 -6.825 1.00 6.01 C ATOM 341 C THR A 22 3.849 3.520 -5.872 1.00 8.01 C ATOM 342 O THR A 22 3.582 2.334 -5.994 1.00 8.11 O ATOM 343 CB THR A 22 4.034 5.205 -7.655 1.00 8.92 C ATOM 344 OG1 THR A 22 3.148 4.614 -8.614 1.00 10.22 O ATOM 345 CG2 THR A 22 5.083 6.067 -8.350 1.00 9.65 C ATOM 0 H THR A 22 5.286 2.994 -8.579 1.00 5.37 H new ATOM 0 HA THR A 22 5.637 4.708 -6.308 1.00 6.01 H new ATOM 0 HB THR A 22 3.377 5.776 -6.999 1.00 8.92 H new ATOM 0 HG1 THR A 22 2.672 5.320 -9.098 1.00 10.22 H new ATOM 0 HG21 THR A 22 4.587 6.823 -8.958 1.00 9.65 H new ATOM 0 HG22 THR A 22 5.707 6.555 -7.601 1.00 9.65 H new ATOM 0 HG23 THR A 22 5.705 5.439 -8.988 1.00 9.65 H new ATOM 353 N ILE A 23 3.404 4.311 -4.871 1.00 8.32 N ATOM 354 CA ILE A 23 2.338 3.884 -3.962 1.00 9.92 C ATOM 355 C ILE A 23 1.107 3.585 -4.802 1.00 10.01 C ATOM 356 O ILE A 23 0.401 2.616 -4.489 1.00 8.71 O ATOM 357 CB ILE A 23 1.958 5.002 -2.906 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.101 5.432 -2.026 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.792 4.564 -1.991 1.00 10.90 C ATOM 360 CD1 ILE A 23 3.967 4.350 -1.523 1.00 12.30 C ATOM 0 H ILE A 23 3.770 5.244 -4.679 1.00 8.32 H new ATOM 0 HA ILE A 23 2.689 3.012 -3.410 1.00 9.92 H new ATOM 0 HB ILE A 23 1.662 5.851 -3.522 1.00 10.78 H new ATOM 0 HG12 ILE A 23 3.719 6.136 -2.583 1.00 11.38 H new ATOM 0 HG13 ILE A 23 2.693 5.972 -1.172 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.566 5.361 -1.283 1.00 10.90 H new ATOM 0 HG22 ILE A 23 -0.089 4.357 -2.598 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.076 3.664 -1.445 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.755 4.774 -0.901 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.373 3.654 -0.931 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.414 3.821 -2.365 1.00 12.30 H new ATOM 372 N GLU A 24 0.840 4.365 -5.849 1.00 9.54 N ATOM 373 CA GLU A 24 -0.175 4.223 -6.820 1.00 11.81 C ATOM 374 C GLU A 24 0.019 2.897 -7.577 1.00 11.14 C ATOM 375 O GLU A 24 -1.005 2.283 -7.773 1.00 10.62 O ATOM 376 CB GLU A 24 -0.243 5.478 -7.750 1.00 19.24 C ATOM 377 CG GLU A 24 -1.237 5.264 -8.900 1.00 27.76 C ATOM 378 CD GLU A 24 -1.307 6.534 -9.750 1.00 32.92 C ATOM 379 OE1 GLU A 24 -0.314 7.037 -10.259 1.00 34.80 O ATOM 380 OE2 GLU A 24 -2.446 7.044 -9.956 1.00 36.51 O ATOM 0 H GLU A 24 1.407 5.193 -6.031 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.150 4.172 -6.335 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.540 6.350 -7.167 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.747 5.687 -8.156 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -0.925 4.419 -9.513 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.223 5.023 -8.503 1.00 27.76 H new ATOM 387 N ASN A 25 1.244 2.533 -7.974 1.00 9.43 N ATOM 388 CA ASN A 25 1.455 1.232 -8.567 1.00 10.96 C ATOM 389 C ASN A 25 1.228 0.050 -7.586 1.00 9.68 C ATOM 390 O ASN A 25 0.619 -0.980 -7.857 1.00 9.33 O ATOM 391 CB ASN A 25 2.904 1.208 -9.231 1.00 16.78 C ATOM 392 CG ASN A 25 3.149 0.012 -10.167 1.00 22.31 C ATOM 393 OD1 ASN A 25 3.789 -0.963 -9.809 1.00 25.66 O ATOM 394 ND2 ASN A 25 2.607 0.102 -11.386 1.00 24.70 N ATOM 0 H ASN A 25 2.079 3.114 -7.893 1.00 9.43 H new ATOM 0 HA ASN A 25 0.697 1.080 -9.336 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.049 2.131 -9.793 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.654 1.195 -8.440 1.00 16.78 H new ATOM 0 HD21 ASN A 25 2.722 -0.661 -12.053 1.00 24.70 H new ATOM 0 HD22 ASN A 25 2.078 0.934 -11.649 1.00 24.70 H new ATOM 401 N VAL A 26 1.661 0.164 -6.310 1.00 6.52 N ATOM 402 CA VAL A 26 1.327 -0.752 -5.248 1.00 5.53 C ATOM 403 C VAL A 26 -0.218 -0.989 -5.027 1.00 4.42 C ATOM 404 O VAL A 26 -0.616 -2.072 -4.655 1.00 3.40 O ATOM 405 CB VAL A 26 2.155 -0.401 -4.002 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.684 -1.342 -2.866 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.597 -0.677 -4.294 1.00 8.12 C ATOM 0 H VAL A 26 2.268 0.924 -6.004 1.00 6.52 H new ATOM 0 HA VAL A 26 1.620 -1.757 -5.550 1.00 5.53 H new ATOM 0 HB VAL A 26 2.032 0.645 -3.723 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.248 -1.127 -1.958 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.622 -1.184 -2.680 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.851 -2.378 -3.160 1.00 7.25 H new ATOM 0 HG21 VAL A 26 4.199 -0.433 -3.419 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.723 -1.732 -4.538 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.920 -0.068 -5.138 1.00 8.12 H new ATOM 417 N LYS A 27 -0.954 0.188 -5.139 1.00 2.64 N ATOM 418 CA LYS A 27 -2.424 0.173 -5.200 1.00 4.14 C ATOM 419 C LYS A 27 -2.965 -0.674 -6.368 1.00 5.58 C ATOM 420 O LYS A 27 -3.945 -1.440 -6.207 1.00 4.11 O ATOM 421 CB LYS A 27 -3.083 1.534 -5.203 1.00 3.97 C ATOM 422 CG LYS A 27 -2.998 2.284 -3.841 1.00 7.45 C ATOM 423 CD LYS A 27 -3.687 3.666 -3.804 1.00 9.02 C ATOM 424 CE LYS A 27 -3.916 4.260 -2.423 1.00 12.90 C ATOM 425 NZ LYS A 27 -4.683 5.516 -2.574 1.00 15.47 N ATOM 0 H LYS A 27 -0.539 1.118 -5.185 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.702 -0.300 -4.258 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.619 2.149 -5.974 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.132 1.418 -5.477 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.442 1.654 -3.070 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.947 2.413 -3.581 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -3.085 4.366 -4.383 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.651 3.583 -4.306 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -4.461 3.557 -1.794 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -2.963 4.455 -1.932 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -5.023 5.829 -1.642 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -4.070 6.250 -2.983 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -5.495 5.353 -3.203 1.00 15.47 H new ATOM 439 N ALA A 28 -2.330 -0.629 -7.553 1.00 6.61 N ATOM 440 CA ALA A 28 -2.629 -1.353 -8.767 1.00 7.74 C ATOM 441 C ALA A 28 -2.382 -2.832 -8.624 1.00 9.17 C ATOM 442 O ALA A 28 -3.183 -3.626 -9.139 1.00 11.45 O ATOM 443 CB ALA A 28 -1.947 -0.782 -9.976 1.00 7.68 C ATOM 0 H ALA A 28 -1.520 -0.022 -7.679 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.698 -1.223 -8.935 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.212 -1.370 -10.855 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.266 0.250 -10.120 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.867 -0.811 -9.832 1.00 7.68 H new ATOM 449 N LYS A 29 -1.420 -3.224 -7.858 1.00 8.96 N ATOM 450 CA LYS A 29 -1.122 -4.583 -7.452 1.00 7.90 C ATOM 451 C LYS A 29 -2.221 -5.153 -6.564 1.00 6.92 C ATOM 452 O LYS A 29 -2.514 -6.317 -6.569 1.00 6.87 O ATOM 453 CB LYS A 29 0.203 -4.665 -6.701 1.00 10.28 C ATOM 454 CG LYS A 29 1.396 -4.341 -7.630 1.00 14.94 C ATOM 455 CD LYS A 29 2.688 -4.321 -6.801 1.00 19.69 C ATOM 456 CE LYS A 29 3.799 -3.662 -7.642 1.00 22.63 C ATOM 457 NZ LYS A 29 4.108 -4.519 -8.753 1.00 24.98 N ATOM 0 H LYS A 29 -0.759 -2.557 -7.460 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.055 -5.170 -8.368 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.192 -3.968 -5.863 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.326 -5.664 -6.283 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.469 -5.086 -8.422 1.00 14.94 H new ATOM 0 HG3 LYS A 29 1.245 -3.376 -8.114 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.535 -3.767 -5.875 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.975 -5.335 -6.522 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.473 -2.685 -7.998 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.688 -3.499 -7.032 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.945 -4.154 -9.250 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.302 -5.480 -8.406 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 3.300 -4.544 -9.407 1.00 24.98 H new ATOM 471 N ILE A 30 -2.870 -4.294 -5.704 1.00 4.57 N ATOM 472 CA ILE A 30 -4.056 -4.580 -4.916 1.00 5.58 C ATOM 473 C ILE A 30 -5.290 -4.550 -5.754 1.00 7.26 C ATOM 474 O ILE A 30 -6.106 -5.441 -5.636 1.00 9.46 O ATOM 475 CB ILE A 30 -4.150 -3.684 -3.715 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.965 -4.031 -2.751 1.00 2.94 C ATOM 477 CG2 ILE A 30 -5.517 -3.869 -2.999 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.853 -3.132 -1.501 1.00 2.00 C ATOM 0 H ILE A 30 -2.537 -3.341 -5.557 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.965 -5.597 -4.536 1.00 5.58 H new ATOM 0 HB ILE A 30 -4.083 -2.640 -4.022 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -3.072 -5.066 -2.427 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -2.032 -3.967 -3.310 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -5.565 -3.211 -2.131 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -6.325 -3.621 -3.688 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -5.621 -4.905 -2.675 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -2.003 -3.452 -0.898 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.710 -2.096 -1.809 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -3.767 -3.212 -0.912 1.00 2.00 H new ATOM 490 N GLN A 31 -5.390 -3.683 -6.743 1.00 7.06 N ATOM 491 CA GLN A 31 -6.447 -3.744 -7.798 1.00 8.67 C ATOM 492 C GLN A 31 -6.452 -5.060 -8.610 1.00 10.90 C ATOM 493 O GLN A 31 -7.484 -5.653 -8.749 1.00 9.63 O ATOM 494 CB GLN A 31 -6.533 -2.510 -8.724 1.00 9.12 C ATOM 495 CG GLN A 31 -6.900 -1.207 -7.931 1.00 10.76 C ATOM 496 CD GLN A 31 -6.408 0.074 -8.641 1.00 13.78 C ATOM 497 OE1 GLN A 31 -5.497 0.719 -8.094 1.00 14.48 O ATOM 498 NE2 GLN A 31 -6.876 0.405 -9.854 1.00 14.76 N ATOM 0 H GLN A 31 -4.746 -2.901 -6.860 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.363 -3.728 -7.207 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -5.578 -2.370 -9.231 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -7.281 -2.687 -9.497 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -7.981 -1.155 -7.803 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -6.463 -1.257 -6.934 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -7.624 -0.143 -10.279 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -6.483 1.204 -10.352 1.00 14.76 H new ATOM 507 N ASP A 32 -5.284 -5.565 -9.011 1.00 10.93 N ATOM 508 CA ASP A 32 -5.113 -6.907 -9.623 1.00 14.01 C ATOM 509 C ASP A 32 -5.486 -8.094 -8.694 1.00 14.04 C ATOM 510 O ASP A 32 -5.963 -9.153 -9.164 1.00 13.39 O ATOM 511 CB ASP A 32 -3.615 -6.914 -10.053 1.00 18.01 C ATOM 512 CG ASP A 32 -3.317 -8.087 -10.883 1.00 24.33 C ATOM 513 OD1 ASP A 32 -3.791 -8.162 -12.018 1.00 25.17 O ATOM 514 OD2 ASP A 32 -2.396 -8.897 -10.548 1.00 26.29 O ATOM 0 H ASP A 32 -4.407 -5.052 -8.923 1.00 10.93 H new ATOM 0 HA ASP A 32 -5.800 -7.060 -10.456 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.387 -6.003 -10.607 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -2.978 -6.917 -9.169 1.00 18.01 H new ATOM 519 N LYS A 33 -5.296 -7.942 -7.318 1.00 14.22 N ATOM 520 CA LYS A 33 -5.698 -8.964 -6.312 1.00 14.00 C ATOM 521 C LYS A 33 -7.109 -8.762 -5.693 1.00 12.37 C ATOM 522 O LYS A 33 -7.855 -9.755 -5.799 1.00 12.17 O ATOM 523 CB LYS A 33 -4.687 -9.175 -5.074 1.00 18.62 C ATOM 524 CG LYS A 33 -3.494 -10.066 -5.447 1.00 24.00 C ATOM 525 CD LYS A 33 -2.538 -10.138 -4.285 1.00 27.61 C ATOM 526 CE LYS A 33 -1.180 -10.746 -4.576 1.00 27.64 C ATOM 527 NZ LYS A 33 -1.326 -12.243 -4.839 1.00 30.06 N ATOM 0 H LYS A 33 -4.866 -7.114 -6.906 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.684 -9.850 -6.947 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.322 -8.205 -4.735 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -5.226 -9.623 -4.239 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -3.841 -11.066 -5.709 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.987 -9.665 -6.324 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.387 -9.129 -3.902 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -3.009 -10.715 -3.489 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.731 -10.258 -5.441 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.509 -10.580 -3.733 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -0.391 -12.653 -5.038 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.736 -12.704 -4.002 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.951 -12.392 -5.657 1.00 30.06 H new ATOM 541 N GLU A 34 -7.437 -7.626 -5.113 1.00 10.11 N ATOM 542 CA GLU A 34 -8.731 -7.438 -4.428 1.00 10.07 C ATOM 543 C GLU A 34 -9.653 -6.482 -5.224 1.00 9.32 C ATOM 544 O GLU A 34 -10.827 -6.421 -4.872 1.00 11.61 O ATOM 545 CB GLU A 34 -8.514 -6.733 -3.042 1.00 14.77 C ATOM 546 CG GLU A 34 -7.400 -7.265 -2.084 1.00 18.75 C ATOM 547 CD GLU A 34 -7.627 -8.707 -1.599 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.694 -8.910 -1.023 1.00 21.95 O ATOM 549 OE2 GLU A 34 -6.741 -9.626 -1.762 1.00 25.19 O ATOM 0 H GLU A 34 -6.832 -6.805 -5.094 1.00 10.11 H new ATOM 0 HA GLU A 34 -9.174 -8.429 -4.327 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -8.304 -5.681 -3.238 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -9.459 -6.774 -2.501 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.439 -7.212 -2.596 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -7.336 -6.607 -1.217 1.00 18.75 H new ATOM 556 N GLY A 35 -9.214 -5.603 -6.160 1.00 7.22 N ATOM 557 CA GLY A 35 -10.045 -4.700 -6.996 1.00 6.29 C ATOM 558 C GLY A 35 -10.744 -3.578 -6.311 1.00 6.93 C ATOM 559 O GLY A 35 -11.677 -2.918 -6.812 1.00 7.41 O ATOM 0 H GLY A 35 -8.220 -5.500 -6.362 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -9.406 -4.275 -7.770 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -10.797 -5.306 -7.501 1.00 6.29 H new ATOM 563 N ILE A 36 -10.229 -3.208 -5.116 1.00 5.86 N ATOM 564 CA ILE A 36 -10.604 -2.084 -4.276 1.00 6.07 C ATOM 565 C ILE A 36 -10.231 -0.776 -4.902 1.00 6.36 C ATOM 566 O ILE A 36 -9.070 -0.574 -5.121 1.00 6.18 O ATOM 567 CB ILE A 36 -9.970 -2.167 -2.882 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.267 -3.490 -2.194 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.458 -0.969 -2.006 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.347 -3.815 -1.052 1.00 9.49 C ATOM 0 H ILE A 36 -9.474 -3.747 -4.692 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.688 -2.138 -4.173 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.888 -2.109 -3.004 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.292 -3.472 -1.825 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -10.208 -4.291 -2.931 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -10.005 -1.033 -1.017 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -10.167 -0.031 -2.478 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.543 -1.006 -1.911 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.630 -4.774 -0.619 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.321 -3.869 -1.416 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.422 -3.038 -0.292 1.00 9.49 H new ATOM 582 N PRO A 37 -11.134 0.155 -5.165 1.00 8.65 N ATOM 583 CA PRO A 37 -10.856 1.453 -5.822 1.00 9.18 C ATOM 584 C PRO A 37 -9.787 2.297 -5.173 1.00 9.85 C ATOM 585 O PRO A 37 -9.764 2.376 -3.932 1.00 8.51 O ATOM 586 CB PRO A 37 -12.191 2.137 -5.751 1.00 11.42 C ATOM 587 CG PRO A 37 -13.223 1.095 -5.910 1.00 9.27 C ATOM 588 CD PRO A 37 -12.562 -0.113 -5.213 1.00 8.33 C ATOM 0 HA PRO A 37 -10.455 1.302 -6.824 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -12.309 2.653 -4.798 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -12.280 2.890 -6.534 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -14.164 1.376 -5.437 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -13.442 0.893 -6.959 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.964 -0.246 -4.208 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.764 -1.033 -5.762 1.00 8.33 H new ATOM 596 N PRO A 38 -8.795 2.906 -5.954 1.00 8.71 N ATOM 597 CA PRO A 38 -7.573 3.415 -5.319 1.00 9.08 C ATOM 598 C PRO A 38 -7.818 4.585 -4.401 1.00 9.28 C ATOM 599 O PRO A 38 -7.102 4.667 -3.393 1.00 6.50 O ATOM 600 CB PRO A 38 -6.642 3.764 -6.515 1.00 10.31 C ATOM 601 CG PRO A 38 -7.525 3.853 -7.695 1.00 10.81 C ATOM 602 CD PRO A 38 -8.670 2.857 -7.367 1.00 12.00 C ATOM 0 HA PRO A 38 -7.126 2.678 -4.651 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.121 4.706 -6.344 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -5.879 2.998 -6.654 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -7.903 4.865 -7.838 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -7.001 3.576 -8.610 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -9.599 3.147 -7.857 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -8.429 1.850 -7.709 1.00 12.00 H new ATOM 610 N ASP A 39 -8.788 5.488 -4.553 1.00 11.20 N ATOM 611 CA ASP A 39 -9.046 6.564 -3.623 1.00 14.96 C ATOM 612 C ASP A 39 -9.711 6.055 -2.395 1.00 13.99 C ATOM 613 O ASP A 39 -9.729 6.737 -1.362 1.00 13.75 O ATOM 614 CB ASP A 39 -9.813 7.686 -4.360 1.00 24.16 C ATOM 615 CG ASP A 39 -8.805 8.439 -5.262 1.00 31.06 C ATOM 616 OD1 ASP A 39 -7.866 9.089 -4.676 1.00 34.22 O ATOM 617 OD2 ASP A 39 -8.875 8.404 -6.477 1.00 35.55 O ATOM 0 H ASP A 39 -9.426 5.482 -5.349 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.115 7.004 -3.265 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -10.621 7.266 -4.959 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.269 8.370 -3.644 1.00 24.16 H new ATOM 622 N GLN A 40 -10.324 4.856 -2.417 1.00 11.60 N ATOM 623 CA GLN A 40 -10.853 4.342 -1.201 1.00 10.76 C ATOM 624 C GLN A 40 -9.698 3.812 -0.318 1.00 8.01 C ATOM 625 O GLN A 40 -9.695 3.925 0.916 1.00 8.96 O ATOM 626 CB GLN A 40 -11.788 3.131 -1.532 1.00 11.14 C ATOM 627 CG GLN A 40 -12.662 2.448 -0.386 1.00 14.85 C ATOM 628 CD GLN A 40 -13.270 1.053 -0.701 1.00 16.11 C ATOM 629 OE1 GLN A 40 -13.279 0.152 0.083 1.00 20.52 O ATOM 630 NE2 GLN A 40 -13.850 1.066 -1.925 1.00 18.16 N ATOM 0 H GLN A 40 -10.448 4.268 -3.241 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.398 5.131 -0.683 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -12.477 3.460 -2.310 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.163 2.352 -1.968 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -12.040 2.353 0.504 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -13.479 3.125 -0.134 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -13.778 1.895 -2.514 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -14.358 0.246 -2.257 1.00 18.16 H new ATOM 639 N GLN A 41 -8.652 3.226 -0.979 1.00 6.52 N ATOM 640 CA GLN A 41 -7.469 2.670 -0.375 1.00 3.87 C ATOM 641 C GLN A 41 -6.645 3.707 0.413 1.00 4.79 C ATOM 642 O GLN A 41 -6.352 4.806 -0.071 1.00 6.34 O ATOM 643 CB GLN A 41 -6.581 1.941 -1.388 1.00 4.20 C ATOM 644 CG GLN A 41 -7.197 0.659 -2.053 1.00 3.20 C ATOM 645 CD GLN A 41 -6.137 0.059 -2.958 1.00 4.89 C ATOM 646 OE1 GLN A 41 -5.009 -0.287 -2.559 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.412 -0.005 -4.278 1.00 7.13 N ATOM 0 H GLN A 41 -8.643 3.141 -1.995 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.838 1.936 0.342 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -6.315 2.643 -2.178 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.654 1.657 -0.889 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.502 -0.059 -1.291 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -8.089 0.915 -2.625 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.331 0.275 -4.622 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.701 -0.333 -4.932 1.00 7.13 H new ATOM 656 N ARG A 42 -6.247 3.371 1.612 1.00 5.73 N ATOM 657 CA ARG A 42 -5.317 4.232 2.322 1.00 6.97 C ATOM 658 C ARG A 42 -4.251 3.218 2.869 1.00 7.15 C ATOM 659 O ARG A 42 -4.491 2.237 3.516 1.00 7.33 O ATOM 660 CB ARG A 42 -5.859 5.065 3.556 1.00 13.23 C ATOM 661 CG ARG A 42 -6.849 6.220 3.147 1.00 21.27 C ATOM 662 CD ARG A 42 -7.677 6.545 4.373 1.00 26.14 C ATOM 663 NE ARG A 42 -8.248 7.868 4.049 1.00 32.26 N ATOM 664 CZ ARG A 42 -9.267 8.422 4.752 1.00 34.32 C ATOM 665 NH1 ARG A 42 -9.824 7.819 5.779 1.00 35.30 N ATOM 666 NH2 ARG A 42 -9.660 9.639 4.519 1.00 36.39 N ATOM 0 H ARG A 42 -6.538 2.532 2.113 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.988 5.006 1.629 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.366 4.390 4.246 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -5.014 5.495 4.094 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -6.299 7.098 2.809 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.488 5.907 2.321 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -8.455 5.801 4.543 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -7.066 6.579 5.275 1.00 26.14 H new ATOM 0 HE ARG A 42 -7.859 8.388 3.262 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -9.491 6.901 6.073 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -10.589 8.270 6.282 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -9.200 10.194 3.797 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -10.428 10.039 5.058 1.00 36.39 H new ATOM 680 N LEU A 43 -3.001 3.443 2.492 1.00 4.65 N ATOM 681 CA LEU A 43 -1.841 2.625 2.817 1.00 3.51 C ATOM 682 C LEU A 43 -1.087 3.304 3.979 1.00 5.56 C ATOM 683 O LEU A 43 -0.771 4.520 3.997 1.00 4.19 O ATOM 684 CB LEU A 43 -1.062 2.477 1.530 1.00 3.74 C ATOM 685 CG LEU A 43 0.081 1.344 1.498 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.554 -0.020 1.762 1.00 9.55 C ATOM 687 CD2 LEU A 43 0.811 1.375 0.169 1.00 6.41 C ATOM 0 H LEU A 43 -2.755 4.249 1.917 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.071 1.621 3.174 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -1.769 2.268 0.727 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.596 3.436 1.303 1.00 3.74 H new ATOM 0 HG LEU A 43 0.817 1.537 2.279 1.00 6.32 H new ATOM 0 HD11 LEU A 43 0.217 -0.790 1.741 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -1.035 -0.014 2.740 1.00 9.55 H new ATOM 0 HD13 LEU A 43 -1.298 -0.230 0.993 1.00 9.55 H new ATOM 0 HD21 LEU A 43 1.582 0.604 0.159 1.00 6.41 H new ATOM 0 HD22 LEU A 43 0.103 1.191 -0.639 1.00 6.41 H new ATOM 0 HD23 LEU A 43 1.273 2.352 0.031 1.00 6.41 H new ATOM 699 N ILE A 44 -0.809 2.469 4.981 1.00 4.58 N ATOM 700 CA ILE A 44 -0.155 2.981 6.225 1.00 5.55 C ATOM 701 C ILE A 44 1.135 2.174 6.415 1.00 5.46 C ATOM 702 O ILE A 44 1.194 0.948 6.275 1.00 6.04 O ATOM 703 CB ILE A 44 -1.032 2.840 7.408 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.531 3.338 7.150 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.467 3.543 8.636 1.00 7.39 C ATOM 706 CD1 ILE A 44 -2.664 4.909 6.902 1.00 13.90 C ATOM 0 H ILE A 44 -1.010 1.469 4.977 1.00 4.58 H new ATOM 0 HA ILE A 44 0.054 4.046 6.123 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.065 1.767 7.599 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -2.934 2.810 6.286 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -3.146 3.063 8.007 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.148 3.410 9.477 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.505 3.116 8.885 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.353 4.607 8.426 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.711 5.164 6.736 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -2.294 5.448 7.774 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.079 5.190 6.027 1.00 13.90 H new ATOM 718 N PHE A 45 2.228 2.865 6.820 1.00 6.75 N ATOM 719 CA PHE A 45 3.537 2.323 7.079 1.00 4.70 C ATOM 720 C PHE A 45 3.979 2.864 8.477 1.00 6.34 C ATOM 721 O PHE A 45 4.473 3.969 8.574 1.00 5.45 O ATOM 722 CB PHE A 45 4.576 2.713 6.037 1.00 5.51 C ATOM 723 CG PHE A 45 5.921 2.063 6.157 1.00 5.98 C ATOM 724 CD1 PHE A 45 6.011 0.698 6.452 1.00 6.86 C ATOM 725 CD2 PHE A 45 7.098 2.782 5.997 1.00 5.87 C ATOM 726 CE1 PHE A 45 7.265 0.009 6.540 1.00 6.68 C ATOM 727 CE2 PHE A 45 8.341 2.148 6.093 1.00 6.64 C ATOM 728 CZ PHE A 45 8.386 0.745 6.357 1.00 6.84 C ATOM 0 H PHE A 45 2.192 3.872 6.977 1.00 6.75 H new ATOM 0 HA PHE A 45 3.474 1.235 7.045 1.00 4.70 H new ATOM 0 HB2 PHE A 45 4.173 2.483 5.051 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.714 3.793 6.081 1.00 5.51 H new ATOM 0 HD1 PHE A 45 5.100 0.142 6.620 1.00 6.86 H new ATOM 0 HD2 PHE A 45 7.053 3.842 5.796 1.00 5.87 H new ATOM 0 HE1 PHE A 45 7.313 -1.051 6.743 1.00 6.68 H new ATOM 0 HE2 PHE A 45 9.254 2.711 5.969 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.347 0.255 6.412 1.00 6.84 H new ATOM 738 N ALA A 46 3.824 2.104 9.623 1.00 6.53 N ATOM 739 CA ALA A 46 4.138 2.380 10.940 1.00 7.15 C ATOM 740 C ALA A 46 3.530 3.655 11.467 1.00 9.00 C ATOM 741 O ALA A 46 4.264 4.529 11.954 1.00 11.15 O ATOM 742 CB ALA A 46 5.625 2.232 11.226 1.00 8.99 C ATOM 0 H ALA A 46 3.414 1.173 9.550 1.00 6.53 H new ATOM 0 HA ALA A 46 3.648 1.604 11.528 1.00 7.15 H new ATOM 0 HB1 ALA A 46 5.818 2.460 12.274 1.00 8.99 H new ATOM 0 HB2 ALA A 46 5.936 1.209 11.014 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.187 2.921 10.595 1.00 8.99 H new ATOM 748 N GLY A 47 2.200 3.812 11.268 1.00 9.35 N ATOM 749 CA GLY A 47 1.485 4.994 11.666 1.00 11.68 C ATOM 750 C GLY A 47 1.560 6.150 10.707 1.00 11.14 C ATOM 751 O GLY A 47 1.104 7.262 10.993 1.00 13.93 O ATOM 0 H GLY A 47 1.613 3.106 10.824 1.00 9.35 H new ATOM 0 HA2 GLY A 47 0.437 4.732 11.811 1.00 11.68 H new ATOM 0 HA3 GLY A 47 1.868 5.321 12.633 1.00 11.68 H new ATOM 755 N LYS A 48 2.132 5.987 9.452 1.00 10.47 N ATOM 756 CA LYS A 48 2.286 7.098 8.519 1.00 8.82 C ATOM 757 C LYS A 48 1.436 6.888 7.336 1.00 7.68 C ATOM 758 O LYS A 48 1.445 5.782 6.753 1.00 6.47 O ATOM 759 CB LYS A 48 3.717 7.284 7.945 1.00 9.74 C ATOM 760 CG LYS A 48 4.046 8.029 6.657 1.00 14.14 C ATOM 761 CD LYS A 48 3.939 9.522 6.920 1.00 16.32 C ATOM 762 CE LYS A 48 4.375 10.412 5.731 1.00 20.04 C ATOM 763 NZ LYS A 48 4.189 11.857 5.983 1.00 23.92 N ATOM 0 H LYS A 48 2.479 5.095 9.100 1.00 10.47 H new ATOM 0 HA LYS A 48 2.020 7.972 9.114 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.295 7.771 8.730 1.00 9.74 H new ATOM 0 HB3 LYS A 48 4.125 6.281 7.825 1.00 9.74 H new ATOM 0 HG2 LYS A 48 5.051 7.775 6.319 1.00 14.14 H new ATOM 0 HG3 LYS A 48 3.359 7.734 5.863 1.00 14.14 H new ATOM 0 HD2 LYS A 48 2.907 9.760 7.178 1.00 16.32 H new ATOM 0 HD3 LYS A 48 4.550 9.771 7.788 1.00 16.32 H new ATOM 0 HE2 LYS A 48 5.425 10.221 5.509 1.00 20.04 H new ATOM 0 HE3 LYS A 48 3.806 10.128 4.846 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 4.499 12.397 5.150 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 3.184 12.051 6.167 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 4.753 12.141 6.809 1.00 23.92 H new ATOM 777 N GLN A 49 0.668 7.860 6.883 1.00 8.89 N ATOM 778 CA GLN A 49 -0.285 7.662 5.840 1.00 7.18 C ATOM 779 C GLN A 49 0.490 8.159 4.542 1.00 8.23 C ATOM 780 O GLN A 49 1.153 9.222 4.528 1.00 9.70 O ATOM 781 CB GLN A 49 -1.600 8.374 6.021 1.00 11.67 C ATOM 782 CG GLN A 49 -2.656 8.152 5.012 1.00 15.82 C ATOM 783 CD GLN A 49 -3.921 8.977 5.194 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.457 9.103 6.311 1.00 23.23 O ATOM 785 NE2 GLN A 49 -4.481 9.544 4.071 1.00 20.67 N ATOM 0 H GLN A 49 0.698 8.815 7.241 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.603 6.620 5.800 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -2.002 8.089 6.993 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.397 9.444 6.061 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.243 8.366 4.026 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.927 7.096 5.022 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -4.029 9.431 3.163 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -5.348 10.077 4.147 1.00 20.67 H new ATOM 794 N LEU A 50 0.362 7.308 3.459 1.00 6.51 N ATOM 795 CA LEU A 50 1.151 7.456 2.250 1.00 7.41 C ATOM 796 C LEU A 50 0.426 8.187 1.109 1.00 8.27 C ATOM 797 O LEU A 50 -0.772 8.037 0.938 1.00 8.34 O ATOM 798 CB LEU A 50 1.742 6.102 1.753 1.00 7.13 C ATOM 799 CG LEU A 50 2.376 5.137 2.836 1.00 7.53 C ATOM 800 CD1 LEU A 50 2.895 3.868 2.294 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.560 5.868 3.639 1.00 9.11 C ATOM 0 H LEU A 50 -0.290 6.524 3.434 1.00 6.51 H new ATOM 0 HA LEU A 50 1.979 8.100 2.547 1.00 7.41 H new ATOM 0 HB2 LEU A 50 0.949 5.557 1.241 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.508 6.323 1.010 1.00 7.13 H new ATOM 0 HG LEU A 50 1.547 4.892 3.500 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.311 3.269 3.104 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.085 3.318 1.815 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.674 4.077 1.561 1.00 8.14 H new ATOM 0 HD21 LEU A 50 3.977 5.182 4.376 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.341 6.169 2.941 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.166 6.749 4.145 1.00 9.11 H new ATOM 813 N GLU A 51 1.133 9.033 0.321 1.00 9.43 N ATOM 814 CA GLU A 51 0.602 9.849 -0.799 1.00 11.90 C ATOM 815 C GLU A 51 0.838 9.027 -2.054 1.00 11.49 C ATOM 816 O GLU A 51 1.853 8.397 -2.117 1.00 9.88 O ATOM 817 CB GLU A 51 1.327 11.228 -0.954 1.00 16.56 C ATOM 818 CG GLU A 51 1.446 12.096 0.354 1.00 26.06 C ATOM 819 CD GLU A 51 0.080 12.664 0.763 1.00 29.86 C ATOM 820 OE1 GLU A 51 -0.675 13.108 -0.149 1.00 33.44 O ATOM 821 OE2 GLU A 51 -0.176 12.676 2.000 1.00 32.13 O ATOM 0 H GLU A 51 2.135 9.172 0.455 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.448 10.075 -0.615 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.331 11.047 -1.339 1.00 16.56 H new ATOM 0 HB3 GLU A 51 0.797 11.812 -1.707 1.00 16.56 H new ATOM 0 HG2 GLU A 51 1.848 11.487 1.164 1.00 26.06 H new ATOM 0 HG3 GLU A 51 2.149 12.913 0.190 1.00 26.06 H new ATOM 828 N ASP A 52 -0.116 9.054 -3.035 1.00 12.71 N ATOM 829 CA ASP A 52 -0.231 8.165 -4.198 1.00 16.56 C ATOM 830 C ASP A 52 0.984 8.161 -5.145 1.00 15.83 C ATOM 831 O ASP A 52 1.459 7.151 -5.662 1.00 17.21 O ATOM 832 CB ASP A 52 -1.479 8.597 -5.068 1.00 21.05 C ATOM 833 CG ASP A 52 -2.783 8.287 -4.313 1.00 25.12 C ATOM 834 OD1 ASP A 52 -3.104 7.065 -4.197 1.00 25.82 O ATOM 835 OD2 ASP A 52 -3.629 9.162 -3.958 1.00 28.37 O ATOM 0 H ASP A 52 -0.864 9.747 -3.018 1.00 12.71 H new ATOM 0 HA ASP A 52 -0.320 7.165 -3.773 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -1.424 9.662 -5.293 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.468 8.069 -6.022 1.00 21.05 H new ATOM 840 N GLY A 53 1.442 9.420 -5.497 1.00 15.00 N ATOM 841 CA GLY A 53 2.402 9.710 -6.523 1.00 11.77 C ATOM 842 C GLY A 53 3.833 9.557 -6.162 1.00 11.10 C ATOM 843 O GLY A 53 4.739 9.802 -6.987 1.00 11.25 O ATOM 0 H GLY A 53 1.110 10.262 -5.027 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.195 9.062 -7.375 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.243 10.735 -6.857 1.00 11.77 H new ATOM 847 N ARG A 54 4.071 9.199 -4.845 1.00 8.53 N ATOM 848 CA ARG A 54 5.349 8.928 -4.180 1.00 9.05 C ATOM 849 C ARG A 54 5.766 7.484 -4.385 1.00 8.96 C ATOM 850 O ARG A 54 4.998 6.635 -4.843 1.00 11.60 O ATOM 851 CB ARG A 54 5.269 9.283 -2.663 1.00 7.97 C ATOM 852 CG ARG A 54 5.415 10.753 -2.372 1.00 9.62 C ATOM 853 CD ARG A 54 6.893 11.214 -2.477 1.00 12.20 C ATOM 854 NE ARG A 54 6.879 12.710 -2.575 1.00 18.23 N ATOM 855 CZ ARG A 54 7.966 13.449 -2.489 1.00 22.08 C ATOM 856 NH1 ARG A 54 9.207 12.957 -2.502 1.00 25.50 N ATOM 857 NH2 ARG A 54 7.800 14.738 -2.349 1.00 23.38 N ATOM 0 H ARG A 54 3.293 9.092 -4.195 1.00 8.53 H new ATOM 0 HA ARG A 54 6.112 9.563 -4.631 1.00 9.05 H new ATOM 0 HB2 ARG A 54 4.313 8.938 -2.269 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.049 8.738 -2.131 1.00 7.97 H new ATOM 0 HG2 ARG A 54 4.805 11.325 -3.071 1.00 9.62 H new ATOM 0 HG3 ARG A 54 5.038 10.965 -1.372 1.00 9.62 H new ATOM 0 HD2 ARG A 54 7.461 10.890 -1.605 1.00 12.20 H new ATOM 0 HD3 ARG A 54 7.373 10.775 -3.351 1.00 12.20 H new ATOM 0 HE ARG A 54 5.984 13.178 -2.715 1.00 18.23 H new ATOM 0 HH11 ARG A 54 9.356 11.951 -2.582 1.00 25.50 H new ATOM 0 HH12 ARG A 54 10.006 13.587 -2.432 1.00 25.50 H new ATOM 0 HH21 ARG A 54 6.859 15.130 -2.311 1.00 23.38 H new ATOM 0 HH22 ARG A 54 8.611 15.352 -2.278 1.00 23.38 H new ATOM 871 N THR A 55 7.090 7.204 -4.173 1.00 9.05 N ATOM 872 CA THR A 55 7.636 5.852 -4.366 1.00 9.03 C ATOM 873 C THR A 55 7.963 5.271 -3.008 1.00 8.15 C ATOM 874 O THR A 55 7.850 5.925 -2.006 1.00 5.91 O ATOM 875 CB THR A 55 8.814 5.713 -5.327 1.00 11.15 C ATOM 876 OG1 THR A 55 10.096 6.113 -4.830 1.00 11.95 O ATOM 877 CG2 THR A 55 8.584 6.452 -6.751 1.00 11.71 C ATOM 0 H THR A 55 7.777 7.896 -3.873 1.00 9.05 H new ATOM 0 HA THR A 55 6.853 5.288 -4.873 1.00 9.03 H new ATOM 0 HB THR A 55 8.838 4.631 -5.455 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.020 6.987 -4.394 1.00 11.95 H new ATOM 0 HG21 THR A 55 9.462 6.310 -7.381 1.00 11.71 H new ATOM 0 HG22 THR A 55 7.711 6.026 -7.245 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.424 7.518 -6.586 1.00 11.71 H new ATOM 885 N LEU A 56 8.226 3.965 -3.039 1.00 6.91 N ATOM 886 CA LEU A 56 8.595 3.226 -1.816 1.00 8.29 C ATOM 887 C LEU A 56 9.900 3.656 -1.201 1.00 8.05 C ATOM 888 O LEU A 56 10.035 3.743 -0.009 1.00 10.17 O ATOM 889 CB LEU A 56 8.656 1.695 -2.230 1.00 6.60 C ATOM 890 CG LEU A 56 7.353 0.939 -2.553 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.669 -0.537 -2.816 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.331 0.881 -1.427 1.00 8.64 C ATOM 0 H LEU A 56 8.193 3.395 -3.884 1.00 6.91 H new ATOM 0 HA LEU A 56 7.852 3.428 -1.044 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.302 1.620 -3.105 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.152 1.158 -1.421 1.00 6.60 H new ATOM 0 HG LEU A 56 6.941 1.493 -3.396 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.747 -1.071 -3.044 1.00 9.85 H new ATOM 0 HD12 LEU A 56 8.354 -0.618 -3.660 1.00 9.85 H new ATOM 0 HD13 LEU A 56 8.131 -0.973 -1.931 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.453 0.327 -1.760 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.769 0.381 -0.563 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.037 1.893 -1.150 1.00 8.64 H new ATOM 904 N SER A 57 10.920 4.000 -2.087 1.00 8.92 N ATOM 905 CA SER A 57 12.164 4.639 -1.750 1.00 9.00 C ATOM 906 C SER A 57 12.147 5.940 -0.861 1.00 9.44 C ATOM 907 O SER A 57 12.938 6.040 0.042 1.00 10.91 O ATOM 908 CB SER A 57 12.882 5.037 -3.010 1.00 10.32 C ATOM 909 OG SER A 57 13.377 3.886 -3.609 1.00 13.59 O ATOM 0 H SER A 57 10.844 3.810 -3.086 1.00 8.92 H new ATOM 0 HA SER A 57 12.639 3.868 -1.144 1.00 9.00 H new ATOM 0 HB2 SER A 57 12.203 5.556 -3.687 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.695 5.727 -2.783 1.00 10.32 H new ATOM 0 HG SER A 57 12.630 3.323 -3.903 1.00 13.59 H new ATOM 915 N ASP A 58 11.164 6.782 -1.168 1.00 9.11 N ATOM 916 CA ASP A 58 10.908 7.983 -0.425 1.00 7.91 C ATOM 917 C ASP A 58 10.671 7.746 1.059 1.00 9.12 C ATOM 918 O ASP A 58 11.229 8.555 1.853 1.00 8.61 O ATOM 919 CB ASP A 58 9.606 8.650 -1.007 1.00 8.41 C ATOM 920 CG ASP A 58 9.811 9.090 -2.419 1.00 11.50 C ATOM 921 OD1 ASP A 58 9.954 8.270 -3.353 1.00 11.70 O ATOM 922 OD2 ASP A 58 9.859 10.360 -2.633 1.00 10.05 O ATOM 0 H ASP A 58 10.525 6.636 -1.949 1.00 9.11 H new ATOM 0 HA ASP A 58 11.794 8.610 -0.522 1.00 7.91 H new ATOM 0 HB2 ASP A 58 8.779 7.941 -0.960 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.327 9.506 -0.393 1.00 8.41 H new ATOM 927 N TYR A 59 9.973 6.674 1.449 1.00 7.97 N ATOM 928 CA TYR A 59 9.548 6.333 2.786 1.00 8.45 C ATOM 929 C TYR A 59 10.469 5.354 3.440 1.00 10.98 C ATOM 930 O TYR A 59 10.370 4.977 4.606 1.00 12.95 O ATOM 931 CB TYR A 59 8.073 5.766 2.717 1.00 7.94 C ATOM 932 CG TYR A 59 6.954 6.690 2.210 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.718 7.906 2.933 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.275 6.427 1.047 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.806 8.854 2.369 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.278 7.257 0.549 1.00 6.52 C ATOM 937 CZ TYR A 59 5.021 8.466 1.237 1.00 6.76 C ATOM 938 OH TYR A 59 4.008 9.271 0.716 1.00 7.63 O ATOM 0 H TYR A 59 9.672 5.973 0.772 1.00 7.97 H new ATOM 0 HA TYR A 59 9.573 7.232 3.402 1.00 8.45 H new ATOM 0 HB2 TYR A 59 8.087 4.882 2.079 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.799 5.432 3.718 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.213 8.100 3.873 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.527 5.534 0.494 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.712 9.844 2.790 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.718 6.988 -0.334 1.00 6.52 H new ATOM 0 HH TYR A 59 4.350 10.179 0.580 1.00 7.63 H new ATOM 948 N ASN A 60 11.519 4.978 2.667 1.00 12.38 N ATOM 949 CA ASN A 60 12.530 3.969 2.953 1.00 13.94 C ATOM 950 C ASN A 60 11.961 2.543 3.107 1.00 14.16 C ATOM 951 O ASN A 60 12.480 1.736 3.907 1.00 14.26 O ATOM 952 CB ASN A 60 13.427 4.336 4.158 1.00 19.23 C ATOM 953 CG ASN A 60 13.959 5.766 4.003 1.00 22.65 C ATOM 954 OD1 ASN A 60 13.578 6.744 4.634 1.00 25.45 O ATOM 955 ND2 ASN A 60 14.852 5.920 3.011 1.00 24.09 N ATOM 0 H ASN A 60 11.679 5.416 1.760 1.00 12.38 H new ATOM 0 HA ASN A 60 13.159 3.961 2.063 1.00 13.94 H new ATOM 0 HB2 ASN A 60 12.859 4.250 5.084 1.00 19.23 H new ATOM 0 HB3 ASN A 60 14.259 3.636 4.228 1.00 19.23 H new ATOM 0 HD21 ASN A 60 15.210 6.848 2.786 1.00 24.09 H new ATOM 0 HD22 ASN A 60 15.172 5.108 2.483 1.00 24.09 H new ATOM 962 N ILE A 61 10.952 2.111 2.332 1.00 11.08 N ATOM 963 CA ILE A 61 10.384 0.803 2.383 1.00 11.78 C ATOM 964 C ILE A 61 11.374 -0.176 1.817 1.00 13.74 C ATOM 965 O ILE A 61 11.980 0.053 0.814 1.00 14.60 O ATOM 966 CB ILE A 61 9.013 0.850 1.729 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.055 1.757 2.569 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.457 -0.637 1.725 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.815 2.207 1.682 1.00 11.42 C ATOM 0 H ILE A 61 10.510 2.707 1.633 1.00 11.08 H new ATOM 0 HA ILE A 61 10.198 0.447 3.396 1.00 11.78 H new ATOM 0 HB ILE A 61 9.076 1.256 0.719 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.706 1.215 3.448 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.593 2.634 2.928 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.470 -0.655 1.263 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.134 -1.277 1.159 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.385 -1.001 2.750 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.153 2.838 2.275 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.171 2.766 0.817 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.270 1.325 1.345 1.00 11.42 H new ATOM 981 N GLN A 62 11.516 -1.324 2.439 1.00 13.97 N ATOM 982 CA GLN A 62 12.684 -2.240 2.240 1.00 15.52 C ATOM 983 C GLN A 62 12.192 -3.605 2.171 1.00 13.94 C ATOM 984 O GLN A 62 11.036 -3.903 2.461 1.00 12.15 O ATOM 985 CB GLN A 62 13.829 -2.094 3.266 1.00 19.53 C ATOM 986 CG GLN A 62 14.647 -0.760 3.082 1.00 26.38 C ATOM 987 CD GLN A 62 16.145 -0.762 3.510 1.00 30.61 C ATOM 988 OE1 GLN A 62 16.495 -0.158 4.512 1.00 33.23 O ATOM 989 NE2 GLN A 62 16.932 -1.414 2.662 1.00 32.71 N ATOM 0 H GLN A 62 10.834 -1.678 3.109 1.00 13.97 H new ATOM 0 HA GLN A 62 13.156 -1.948 1.302 1.00 15.52 H new ATOM 0 HB2 GLN A 62 13.414 -2.124 4.273 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.504 -2.945 3.174 1.00 19.53 H new ATOM 0 HG2 GLN A 62 14.600 -0.481 2.030 1.00 26.38 H new ATOM 0 HG3 GLN A 62 14.139 0.024 3.643 1.00 26.38 H new ATOM 0 HE21 GLN A 62 16.529 -1.886 1.853 1.00 32.71 H new ATOM 0 HE22 GLN A 62 17.939 -1.443 2.820 1.00 32.71 H new ATOM 998 N LYS A 63 13.009 -4.575 1.794 1.00 11.73 N ATOM 999 CA LYS A 63 12.564 -5.946 1.587 1.00 11.97 C ATOM 1000 C LYS A 63 11.947 -6.576 2.913 1.00 10.41 C ATOM 1001 O LYS A 63 12.521 -6.541 3.970 1.00 9.59 O ATOM 1002 CB LYS A 63 13.690 -6.890 1.019 1.00 13.73 C ATOM 1003 CG LYS A 63 14.876 -7.279 1.956 1.00 16.98 C ATOM 1004 CD LYS A 63 15.874 -8.298 1.269 1.00 20.19 C ATOM 1005 CE LYS A 63 15.303 -9.773 1.043 1.00 23.42 C ATOM 1006 NZ LYS A 63 16.247 -10.563 0.213 1.00 25.97 N ATOM 0 H LYS A 63 14.004 -4.434 1.622 1.00 11.73 H new ATOM 0 HA LYS A 63 11.783 -5.880 0.829 1.00 11.97 H new ATOM 0 HB2 LYS A 63 13.213 -7.812 0.687 1.00 13.73 H new ATOM 0 HB3 LYS A 63 14.109 -6.411 0.134 1.00 13.73 H new ATOM 0 HG2 LYS A 63 15.420 -6.379 2.243 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.483 -7.720 2.872 1.00 16.98 H new ATOM 0 HD2 LYS A 63 16.173 -7.891 0.303 1.00 20.19 H new ATOM 0 HD3 LYS A 63 16.774 -8.365 1.880 1.00 20.19 H new ATOM 0 HE2 LYS A 63 15.152 -10.264 2.004 1.00 23.42 H new ATOM 0 HE3 LYS A 63 14.330 -9.724 0.554 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 15.867 -11.521 0.071 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 16.370 -10.099 -0.710 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 17.167 -10.623 0.695 1.00 25.97 H new ATOM 1020 N GLU A 64 10.779 -7.208 2.739 1.00 10.04 N ATOM 1021 CA GLU A 64 10.071 -7.850 3.791 1.00 10.94 C ATOM 1022 C GLU A 64 9.395 -6.907 4.848 1.00 9.74 C ATOM 1023 O GLU A 64 8.973 -7.388 5.889 1.00 9.42 O ATOM 1024 CB GLU A 64 10.801 -9.109 4.445 1.00 18.31 C ATOM 1025 CG GLU A 64 11.201 -10.185 3.297 1.00 24.16 C ATOM 1026 CD GLU A 64 11.911 -11.314 3.914 1.00 29.00 C ATOM 1027 OE1 GLU A 64 11.347 -11.990 4.762 1.00 31.72 O ATOM 1028 OE2 GLU A 64 13.053 -11.630 3.483 1.00 32.61 O ATOM 0 H GLU A 64 10.312 -7.274 1.834 1.00 10.04 H new ATOM 0 HA GLU A 64 9.230 -8.272 3.241 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.695 -8.784 4.976 1.00 18.31 H new ATOM 0 HB3 GLU A 64 10.146 -9.577 5.180 1.00 18.31 H new ATOM 0 HG2 GLU A 64 10.305 -10.539 2.787 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.831 -9.712 2.544 1.00 24.16 H new ATOM 1035 N SER A 65 9.311 -5.618 4.545 1.00 6.85 N ATOM 1036 CA SER A 65 8.580 -4.675 5.294 1.00 6.90 C ATOM 1037 C SER A 65 7.067 -4.830 5.411 1.00 4.72 C ATOM 1038 O SER A 65 6.377 -5.143 4.453 1.00 3.91 O ATOM 1039 CB SER A 65 8.792 -3.274 4.790 1.00 7.28 C ATOM 1040 OG SER A 65 10.207 -2.992 4.841 1.00 10.56 O ATOM 0 H SER A 65 9.778 -5.212 3.734 1.00 6.85 H new ATOM 0 HA SER A 65 8.995 -4.876 6.282 1.00 6.90 H new ATOM 0 HB2 SER A 65 8.420 -3.175 3.770 1.00 7.28 H new ATOM 0 HB3 SER A 65 8.239 -2.561 5.401 1.00 7.28 H new ATOM 0 HG SER A 65 10.668 -3.504 4.144 1.00 10.56 H new ATOM 1046 N THR A 66 6.586 -4.621 6.676 1.00 4.48 N ATOM 1047 CA THR A 66 5.170 -4.794 6.969 1.00 3.80 C ATOM 1048 C THR A 66 4.429 -3.436 6.698 1.00 4.60 C ATOM 1049 O THR A 66 4.850 -2.372 7.129 1.00 5.33 O ATOM 1050 CB THR A 66 4.899 -5.094 8.462 1.00 2.85 C ATOM 1051 OG1 THR A 66 5.748 -6.144 8.890 1.00 2.15 O ATOM 1052 CG2 THR A 66 3.429 -5.514 8.697 1.00 3.40 C ATOM 0 H THR A 66 7.158 -4.341 7.472 1.00 4.48 H new ATOM 0 HA THR A 66 4.829 -5.622 6.348 1.00 3.80 H new ATOM 0 HB THR A 66 5.094 -4.184 9.030 1.00 2.85 H new ATOM 0 HG1 THR A 66 5.580 -6.335 9.836 1.00 2.15 H new ATOM 0 HG21 THR A 66 3.274 -5.717 9.757 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.766 -4.709 8.381 1.00 3.40 H new ATOM 0 HG23 THR A 66 3.210 -6.412 8.119 1.00 3.40 H new ATOM 1060 N LEU A 67 3.308 -3.416 5.877 1.00 4.17 N ATOM 1061 CA LEU A 67 2.481 -2.286 5.596 1.00 3.85 C ATOM 1062 C LEU A 67 1.067 -2.667 6.004 1.00 3.80 C ATOM 1063 O LEU A 67 0.725 -3.836 6.116 1.00 5.54 O ATOM 1064 CB LEU A 67 2.474 -1.785 4.136 1.00 7.18 C ATOM 1065 CG LEU A 67 3.689 -0.920 3.748 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.947 -1.781 3.701 1.00 8.12 C ATOM 1067 CD2 LEU A 67 3.483 -0.233 2.378 1.00 11.66 C ATOM 0 H LEU A 67 2.986 -4.256 5.395 1.00 4.17 H new ATOM 0 HA LEU A 67 2.896 -1.449 6.157 1.00 3.85 H new ATOM 0 HB2 LEU A 67 2.431 -2.647 3.470 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.565 -1.207 3.968 1.00 7.18 H new ATOM 0 HG LEU A 67 3.799 -0.144 4.505 1.00 9.67 H new ATOM 0 HD11 LEU A 67 5.801 -1.162 3.426 1.00 8.12 H new ATOM 0 HD12 LEU A 67 5.121 -2.225 4.681 1.00 8.12 H new ATOM 0 HD13 LEU A 67 4.819 -2.572 2.962 1.00 8.12 H new ATOM 0 HD21 LEU A 67 4.360 0.368 2.137 1.00 11.66 H new ATOM 0 HD22 LEU A 67 3.341 -0.992 1.608 1.00 11.66 H new ATOM 0 HD23 LEU A 67 2.603 0.409 2.422 1.00 11.66 H new ATOM 1079 N HIS A 68 0.235 -1.690 6.313 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.118 -1.814 6.806 1.00 4.17 C ATOM 1081 C HIS A 68 -2.123 -1.188 5.843 1.00 5.32 C ATOM 1082 O HIS A 68 -1.950 -0.079 5.352 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.121 -1.061 8.173 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.648 -1.918 9.294 1.00 9.95 C ATOM 1085 ND1 HIS A 68 -1.457 -2.736 10.028 1.00 13.74 N ATOM 1086 CD2 HIS A 68 0.659 -2.197 9.672 1.00 12.79 C ATOM 1087 CE1 HIS A 68 -0.646 -3.504 10.803 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.642 -3.209 10.632 1.00 16.30 N ATOM 0 H HIS A 68 0.513 -0.713 6.217 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.412 -2.858 6.909 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -0.485 -0.179 8.100 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.130 -0.709 8.389 1.00 5.57 H new ATOM 0 HD2 HIS A 68 1.543 -1.711 9.286 1.00 12.79 H new ATOM 0 HE1 HIS A 68 -1.005 -4.266 11.480 1.00 14.75 H new ATOM 0 HE2 HIS A 68 1.443 -3.632 11.102 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.237 -1.822 5.568 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.174 -1.286 4.535 1.00 3.97 C ATOM 1098 C LEU A 69 -5.488 -0.935 5.219 1.00 5.07 C ATOM 1099 O LEU A 69 -6.166 -1.798 5.760 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.469 -2.322 3.429 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.486 -1.992 2.286 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -4.974 -0.841 1.411 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.807 -3.305 1.465 1.00 9.96 C ATOM 0 H LEU A 69 -3.537 -2.688 6.015 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.709 -0.415 4.073 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.519 -2.566 2.954 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.821 -3.228 3.922 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.424 -1.643 2.718 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -5.699 -0.632 0.625 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -4.837 0.049 2.025 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.022 -1.122 0.961 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.515 -3.073 0.670 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -4.887 -3.696 1.029 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.240 -4.053 2.129 1.00 9.96 H new ATOM 1115 N VAL A 70 -5.826 0.354 5.301 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.047 0.837 5.888 1.00 6.26 C ATOM 1117 C VAL A 70 -7.959 1.428 4.792 1.00 9.22 C ATOM 1118 O VAL A 70 -7.561 2.192 3.934 1.00 9.36 O ATOM 1119 CB VAL A 70 -6.913 1.808 7.047 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -5.937 1.346 8.113 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.555 3.269 6.669 1.00 8.54 C ATOM 0 H VAL A 70 -5.230 1.101 4.946 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.493 -0.047 6.344 1.00 6.26 H new ATOM 0 HB VAL A 70 -7.929 1.811 7.441 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -5.891 2.088 8.910 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -6.270 0.393 8.523 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -4.947 1.225 7.672 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -6.485 3.872 7.574 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -5.598 3.286 6.147 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -7.330 3.677 6.020 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.202 1.052 4.809 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.063 1.370 3.663 1.00 16.06 C ATOM 1133 C LEU A 71 -11.070 2.525 4.051 1.00 18.09 C ATOM 1134 O LEU A 71 -11.860 2.326 4.967 1.00 19.26 O ATOM 1135 CB LEU A 71 -10.707 0.088 3.292 1.00 17.10 C ATOM 1136 CG LEU A 71 -9.741 -0.895 2.653 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -10.420 -2.172 2.316 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -8.981 -0.403 1.448 1.00 19.57 C ATOM 0 H LEU A 71 -9.651 0.540 5.568 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.523 1.760 2.800 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.143 -0.365 4.182 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.527 0.285 2.601 1.00 17.10 H new ATOM 0 HG LEU A 71 -8.988 -1.040 3.428 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -9.704 -2.856 1.860 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -10.823 -2.621 3.224 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -11.233 -1.978 1.616 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -8.326 -1.194 1.083 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -9.684 -0.124 0.663 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -8.383 0.465 1.725 1.00 19.57 H new ATOM 1150 N ARG A 72 -11.111 3.633 3.299 1.00 21.47 N ATOM 1151 CA ARG A 72 -12.046 4.736 3.493 1.00 25.83 C ATOM 1152 C ARG A 72 -13.468 4.254 3.340 1.00 27.74 C ATOM 1153 O ARG A 72 -13.799 3.474 2.423 1.00 30.65 O ATOM 1154 CB ARG A 72 -11.744 5.884 2.492 1.00 28.49 C ATOM 1155 CG ARG A 72 -12.497 7.231 2.685 1.00 31.79 C ATOM 1156 CD ARG A 72 -11.861 8.356 1.884 1.00 34.05 C ATOM 1157 NE ARG A 72 -12.412 9.624 2.502 1.00 35.08 N ATOM 1158 CZ ARG A 72 -12.583 10.802 1.805 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -11.832 11.090 0.759 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -13.600 11.566 2.144 1.00 35.02 N ATOM 0 H ARG A 72 -10.474 3.786 2.517 1.00 21.47 H new ATOM 0 HA ARG A 72 -11.923 5.123 4.505 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -10.674 6.090 2.531 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -11.962 5.519 1.488 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -13.537 7.112 2.381 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -12.502 7.496 3.742 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -10.773 8.323 1.949 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -12.119 8.285 0.827 1.00 34.05 H new ATOM 0 HE ARG A 72 -12.671 9.606 3.488 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -11.111 10.437 0.454 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -11.973 11.966 0.256 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -14.225 11.278 2.897 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -13.763 12.446 1.654 1.00 35.02 H new ATOM 1174 N LEU A 73 -14.417 4.738 4.229 1.00 28.93 N ATOM 1175 CA LEU A 73 -15.845 4.441 4.082 1.00 30.76 C ATOM 1176 C LEU A 73 -16.508 5.673 3.591 1.00 32.18 C ATOM 1177 O LEU A 73 -15.996 6.808 3.623 1.00 32.31 O ATOM 1178 CB LEU A 73 -16.386 4.008 5.438 1.00 30.53 C ATOM 1179 CG LEU A 73 -15.696 2.822 5.994 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -16.010 2.679 7.482 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -16.188 1.572 5.260 1.00 29.11 C ATOM 0 H LEU A 73 -14.193 5.324 5.033 1.00 28.93 H new ATOM 0 HA LEU A 73 -16.030 3.635 3.372 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -16.292 4.836 6.140 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -17.450 3.790 5.344 1.00 30.53 H new ATOM 0 HG LEU A 73 -14.620 2.940 5.865 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -15.497 1.803 7.880 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -15.672 3.569 8.012 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -17.085 2.562 7.617 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -15.685 0.692 5.662 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -17.264 1.470 5.397 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -15.965 1.663 4.197 1.00 29.11 H new ATOM 1193 N ARG A 74 -17.756 5.543 3.018 1.00 33.82 N ATOM 1194 CA ARG A 74 -18.496 6.695 2.527 1.00 35.33 C ATOM 1195 C ARG A 74 -18.949 7.643 3.665 1.00 36.22 C ATOM 1196 O ARG A 74 -19.181 8.822 3.499 1.00 36.70 O ATOM 1197 CB ARG A 74 -19.685 6.273 1.648 1.00 36.91 C ATOM 1198 CG ARG A 74 -19.291 5.673 0.275 1.00 38.62 C ATOM 1199 CD ARG A 74 -18.143 6.329 -0.479 1.00 39.75 C ATOM 1200 NE ARG A 74 -18.147 5.673 -1.822 1.00 41.13 N ATOM 1201 CZ ARG A 74 -17.532 6.171 -2.901 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -16.703 7.235 -2.837 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -17.655 5.594 -4.070 1.00 41.93 N ATOM 0 H ARG A 74 -18.238 4.652 2.900 1.00 33.82 H new ATOM 0 HA ARG A 74 -17.803 7.260 1.904 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -20.280 5.540 2.193 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -20.323 7.141 1.481 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -19.036 4.624 0.428 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -20.172 5.697 -0.367 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -18.289 7.406 -0.564 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -17.193 6.176 0.034 1.00 39.75 H new ATOM 0 HE ARG A 74 -18.650 4.791 -1.922 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -16.526 7.690 -1.942 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -16.254 7.583 -3.684 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -18.225 4.754 -4.167 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -17.180 5.985 -4.884 1.00 41.93 H new ATOM 1217 N GLY A 75 -18.933 7.143 4.878 1.00 36.31 N ATOM 1218 CA GLY A 75 -19.172 7.756 6.146 1.00 36.07 C ATOM 1219 C GLY A 75 -17.958 8.550 6.677 1.00 36.16 C ATOM 1220 O GLY A 75 -18.011 9.094 7.772 1.00 36.26 O ATOM 0 H GLY A 75 -18.720 6.153 5.004 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -20.028 8.426 6.063 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -19.439 6.986 6.870 1.00 36.07 H new ATOM 1224 N GLY A 76 -16.887 8.656 5.850 1.00 36.05 N ATOM 1225 CA GLY A 76 -15.916 9.760 6.129 1.00 36.19 C ATOM 1226 C GLY A 76 -15.099 10.159 4.899 1.00 36.20 C ATOM 1227 O GLY A 76 -15.630 10.739 3.947 1.00 0.00 O ATOM 1228 OXT GLY A 76 -13.823 9.934 4.965 1.00 0.00 O ATOM 0 H GLY A 76 -16.678 8.055 5.053 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -16.459 10.631 6.496 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -15.238 9.449 6.924 1.00 36.19 H new TER 1232 GLY A 76