USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 629 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 25 ASN : amide:sc= -0.0103 X(o=-0.01,f=-0.057) USER MOD Set 1.2: A 29 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00516) USER MOD Set 2.1: A 7 THR OG1 : rot 180:sc= 0.223 USER MOD Set 2.2: A 9 THR OG1 : rot 180:sc= 0 USER MOD Set 3.1: A 6 LYS NZ :NH3+ 179:sc= 0.322 (180deg=-0.0561) USER MOD Set 3.2: A 12 THR OG1 : rot 140:sc= 0.333 USER MOD Single : A 1 MET CE :methyl 172:sc= -0.109 (180deg=-0.265) USER MOD Single : A 1 MET N :NH3+ -172:sc= 0.847 (180deg=0.793) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=-0.29) USER MOD Single : A 11 LYS NZ :NH3+ -113:sc= 1.01 (180deg=-0.904!) USER MOD Single : A 14 THR OG1 : rot -73:sc=0.000715 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 27 LYS NZ :NH3+ 176:sc= 1.79 (180deg=1.69) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 LYS NZ :NH3+ -157:sc= -0.1 (180deg=-0.705) USER MOD Single : A 40 GLN : amide:sc= -0.241 K(o=-0.24,f=-2) USER MOD Single : A 41 GLN : amide:sc= -0.0551 X(o=-0.055,f=-0.51) 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=-0.23) USER MOD Single : A 55 THR OG1 : rot -76:sc= 1.21 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 30:sc= -0.199 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 82:sc= 0.846 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -0.805 X(o=-0.8,f=-0.62) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 12.923 -5.232 -3.896 1.00 0.78 N ATOM 2 CA MET A 1 12.476 -5.185 -2.486 1.00 0.70 C ATOM 3 C MET A 1 11.099 -5.713 -2.265 1.00 0.62 C ATOM 4 O MET A 1 10.207 -5.251 -2.976 1.00 0.68 O ATOM 5 CB MET A 1 12.587 -3.722 -2.026 1.00 0.75 C ATOM 6 CG MET A 1 12.538 -3.551 -0.507 1.00 0.79 C ATOM 7 SD MET A 1 10.856 -3.335 0.150 1.00 1.10 S ATOM 8 CE MET A 1 10.701 -1.556 -0.178 1.00 0.84 C ATOM 0 H1 MET A 1 13.930 -4.977 -3.950 1.00 0.78 H new ATOM 0 H2 MET A 1 12.788 -6.193 -4.271 1.00 0.78 H new ATOM 0 H3 MET A 1 12.365 -4.559 -4.460 1.00 0.78 H new ATOM 0 HA MET A 1 13.115 -5.843 -1.898 1.00 0.70 H new ATOM 0 HB2 MET A 1 13.521 -3.302 -2.400 1.00 0.75 H new ATOM 0 HB3 MET A 1 11.777 -3.147 -2.474 1.00 0.75 H new ATOM 0 HG2 MET A 1 12.993 -4.423 -0.037 1.00 0.79 H new ATOM 0 HG3 MET A 1 13.141 -2.687 -0.228 1.00 0.79 H new ATOM 0 HE1 MET A 1 9.678 -1.237 0.022 1.00 0.84 H new ATOM 0 HE2 MET A 1 11.385 -1.006 0.468 1.00 0.84 H new ATOM 0 HE3 MET A 1 10.946 -1.356 -1.221 1.00 0.84 H new ATOM 20 N GLN A 2 10.816 -6.645 -1.339 1.00 0.59 N ATOM 21 CA GLN A 2 9.515 -7.194 -1.112 1.00 0.56 C ATOM 22 C GLN A 2 8.740 -6.455 -0.076 1.00 0.50 C ATOM 23 O GLN A 2 9.062 -6.527 1.109 1.00 0.60 O ATOM 24 CB GLN A 2 9.754 -8.608 -0.557 1.00 0.71 C ATOM 25 CG GLN A 2 10.230 -9.557 -1.658 1.00 1.15 C ATOM 26 CD GLN A 2 10.121 -11.039 -1.325 1.00 1.30 C ATOM 27 OE1 GLN A 2 9.054 -11.616 -1.529 1.00 1.87 O ATOM 28 NE2 GLN A 2 11.254 -11.641 -0.876 1.00 1.72 N ATOM 0 H GLN A 2 11.527 -7.034 -0.720 1.00 0.59 H new ATOM 0 HA GLN A 2 8.950 -7.153 -2.043 1.00 0.56 H new ATOM 0 HB2 GLN A 2 10.497 -8.569 0.240 1.00 0.71 H new ATOM 0 HB3 GLN A 2 8.833 -8.990 -0.116 1.00 0.71 H new ATOM 0 HG2 GLN A 2 9.652 -9.360 -2.561 1.00 1.15 H new ATOM 0 HG3 GLN A 2 11.270 -9.328 -1.889 1.00 1.15 H new ATOM 0 HE21 GLN A 2 12.101 -11.091 -0.732 1.00 1.72 H new ATOM 0 HE22 GLN A 2 11.257 -12.643 -0.683 1.00 1.72 H new ATOM 37 N ILE A 3 7.615 -5.815 -0.444 1.00 0.44 N ATOM 38 CA ILE A 3 6.719 -5.377 0.580 1.00 0.42 C ATOM 39 C ILE A 3 5.499 -6.226 0.689 1.00 0.40 C ATOM 40 O ILE A 3 5.050 -6.917 -0.224 1.00 0.50 O ATOM 41 CB ILE A 3 6.233 -3.969 0.397 1.00 0.48 C ATOM 42 CG1 ILE A 3 5.526 -3.762 -0.954 1.00 0.55 C ATOM 43 CG2 ILE A 3 7.334 -2.908 0.565 1.00 0.61 C ATOM 44 CD1 ILE A 3 4.701 -2.524 -1.303 1.00 0.72 C ATOM 0 H ILE A 3 7.334 -5.608 -1.403 1.00 0.44 H new ATOM 0 HA ILE A 3 7.327 -5.450 1.482 1.00 0.42 H new ATOM 0 HB ILE A 3 5.511 -3.827 1.202 1.00 0.48 H new ATOM 0 HG12 ILE A 3 6.300 -3.838 -1.718 1.00 0.55 H new ATOM 0 HG13 ILE A 3 4.863 -4.617 -1.085 1.00 0.55 H new ATOM 0 HG21 ILE A 3 6.908 -1.915 0.419 1.00 0.61 H new ATOM 0 HG22 ILE A 3 7.756 -2.977 1.567 1.00 0.61 H new ATOM 0 HG23 ILE A 3 8.119 -3.078 -0.172 1.00 0.61 H new ATOM 0 HD11 ILE A 3 4.308 -2.622 -2.315 1.00 0.72 H new ATOM 0 HD12 ILE A 3 3.873 -2.429 -0.600 1.00 0.72 H new ATOM 0 HD13 ILE A 3 5.332 -1.637 -1.243 1.00 0.72 H new ATOM 56 N PHE A 4 4.844 -6.340 1.858 1.00 0.37 N ATOM 57 CA PHE A 4 3.732 -7.194 2.135 1.00 0.38 C ATOM 58 C PHE A 4 2.522 -6.350 2.344 1.00 0.39 C ATOM 59 O PHE A 4 2.512 -5.550 3.279 1.00 0.60 O ATOM 60 CB PHE A 4 3.995 -8.008 3.415 1.00 0.45 C ATOM 61 CG PHE A 4 5.041 -9.052 3.218 1.00 0.51 C ATOM 62 CD1 PHE A 4 5.215 -9.814 2.087 1.00 1.16 C ATOM 63 CD2 PHE A 4 5.917 -9.204 4.267 1.00 1.30 C ATOM 64 CE1 PHE A 4 6.226 -10.734 1.943 1.00 1.23 C ATOM 65 CE2 PHE A 4 6.941 -10.113 4.141 1.00 1.40 C ATOM 66 CZ PHE A 4 7.147 -10.792 2.963 1.00 0.85 C ATOM 0 H PHE A 4 5.115 -5.790 2.673 1.00 0.37 H new ATOM 0 HA PHE A 4 3.585 -7.877 1.298 1.00 0.38 H new ATOM 0 HB2 PHE A 4 4.304 -7.334 4.214 1.00 0.45 H new ATOM 0 HB3 PHE A 4 3.068 -8.482 3.738 1.00 0.45 H new ATOM 0 HD1 PHE A 4 4.522 -9.683 1.269 1.00 1.16 H new ATOM 0 HD2 PHE A 4 5.803 -8.622 5.170 1.00 1.30 H new ATOM 0 HE1 PHE A 4 6.294 -11.376 1.077 1.00 1.23 H new ATOM 0 HE2 PHE A 4 7.594 -10.297 4.981 1.00 1.40 H new ATOM 0 HZ PHE A 4 8.045 -11.379 2.837 1.00 0.85 H new ATOM 76 N VAL A 5 1.499 -6.406 1.472 1.00 0.35 N ATOM 77 CA VAL A 5 0.333 -5.588 1.593 1.00 0.35 C ATOM 78 C VAL A 5 -0.700 -6.437 2.252 1.00 0.35 C ATOM 79 O VAL A 5 -1.213 -7.427 1.732 1.00 0.46 O ATOM 80 CB VAL A 5 -0.116 -4.925 0.326 1.00 0.44 C ATOM 81 CG1 VAL A 5 -1.568 -4.435 0.448 1.00 0.58 C ATOM 82 CG2 VAL A 5 0.866 -3.814 -0.084 1.00 0.56 C ATOM 0 H VAL A 5 1.482 -7.032 0.667 1.00 0.35 H new ATOM 0 HA VAL A 5 0.554 -4.713 2.204 1.00 0.35 H new ATOM 0 HB VAL A 5 -0.108 -5.658 -0.480 1.00 0.44 H new ATOM 0 HG11 VAL A 5 -1.870 -3.958 -0.484 1.00 0.58 H new ATOM 0 HG12 VAL A 5 -2.222 -5.283 0.650 1.00 0.58 H new ATOM 0 HG13 VAL A 5 -1.642 -3.717 1.264 1.00 0.58 H new ATOM 0 HG21 VAL A 5 0.521 -3.346 -1.006 1.00 0.56 H new ATOM 0 HG22 VAL A 5 0.918 -3.065 0.706 1.00 0.56 H new ATOM 0 HG23 VAL A 5 1.855 -4.243 -0.243 1.00 0.56 H new ATOM 92 N LYS A 6 -0.981 -6.162 3.538 1.00 0.36 N ATOM 93 CA LYS A 6 -1.961 -6.850 4.320 1.00 0.39 C ATOM 94 C LYS A 6 -3.284 -6.163 4.322 1.00 0.46 C ATOM 95 O LYS A 6 -3.443 -5.038 4.793 1.00 0.53 O ATOM 96 CB LYS A 6 -1.469 -7.013 5.767 1.00 0.54 C ATOM 97 CG LYS A 6 -0.509 -8.193 5.933 1.00 1.22 C ATOM 98 CD LYS A 6 -0.189 -8.448 7.407 1.00 1.37 C ATOM 99 CE LYS A 6 0.940 -9.454 7.640 1.00 1.93 C ATOM 100 NZ LYS A 6 0.557 -10.750 7.036 1.00 2.09 N ATOM 0 H LYS A 6 -0.503 -5.426 4.057 1.00 0.36 H new ATOM 0 HA LYS A 6 -2.099 -7.827 3.857 1.00 0.39 H new ATOM 0 HB2 LYS A 6 -0.970 -6.097 6.083 1.00 0.54 H new ATOM 0 HB3 LYS A 6 -2.327 -7.152 6.425 1.00 0.54 H new ATOM 0 HG2 LYS A 6 -0.951 -9.088 5.495 1.00 1.22 H new ATOM 0 HG3 LYS A 6 0.414 -7.993 5.388 1.00 1.22 H new ATOM 0 HD2 LYS A 6 0.080 -7.502 7.877 1.00 1.37 H new ATOM 0 HD3 LYS A 6 -1.089 -8.808 7.905 1.00 1.37 H new ATOM 0 HE2 LYS A 6 1.867 -9.090 7.197 1.00 1.93 H new ATOM 0 HE3 LYS A 6 1.123 -9.575 8.708 1.00 1.93 H new ATOM 0 HZ1 LYS A 6 1.325 -11.438 7.174 1.00 2.09 H new ATOM 0 HZ2 LYS A 6 -0.309 -11.103 7.491 1.00 2.09 H new ATOM 0 HZ3 LYS A 6 0.386 -10.622 6.018 1.00 2.09 H new ATOM 114 N THR A 7 -4.335 -6.868 3.866 1.00 0.58 N ATOM 115 CA THR A 7 -5.657 -6.330 3.940 1.00 0.78 C ATOM 116 C THR A 7 -6.246 -6.721 5.252 1.00 0.94 C ATOM 117 O THR A 7 -5.796 -7.701 5.844 1.00 0.99 O ATOM 118 CB THR A 7 -6.477 -6.988 2.869 1.00 0.90 C ATOM 119 OG1 THR A 7 -7.025 -8.273 3.123 1.00 0.90 O ATOM 120 CG2 THR A 7 -5.815 -6.886 1.485 1.00 0.92 C ATOM 0 H THR A 7 -4.271 -7.798 3.452 1.00 0.58 H new ATOM 0 HA THR A 7 -5.640 -5.246 3.824 1.00 0.78 H new ATOM 0 HB THR A 7 -7.379 -6.377 2.881 1.00 0.90 H new ATOM 0 HG1 THR A 7 -7.533 -8.573 2.340 1.00 0.90 H new ATOM 0 HG21 THR A 7 -6.445 -7.376 0.743 1.00 0.92 H new ATOM 0 HG22 THR A 7 -5.690 -5.837 1.218 1.00 0.92 H new ATOM 0 HG23 THR A 7 -4.840 -7.373 1.511 1.00 0.92 H new ATOM 128 N LEU A 8 -7.336 -6.028 5.628 1.00 1.17 N ATOM 129 CA LEU A 8 -8.238 -6.144 6.732 1.00 1.39 C ATOM 130 C LEU A 8 -8.625 -7.565 6.953 1.00 1.44 C ATOM 131 O LEU A 8 -8.466 -8.189 8.001 1.00 1.60 O ATOM 132 CB LEU A 8 -9.414 -5.159 6.623 1.00 1.66 C ATOM 133 CG LEU A 8 -10.303 -5.282 7.873 1.00 2.11 C ATOM 134 CD1 LEU A 8 -9.640 -4.805 9.176 1.00 2.53 C ATOM 135 CD2 LEU A 8 -11.627 -4.551 7.595 1.00 2.43 C ATOM 0 H LEU A 8 -7.629 -5.245 5.044 1.00 1.17 H new ATOM 0 HA LEU A 8 -7.722 -5.839 7.642 1.00 1.39 H new ATOM 0 HB2 LEU A 8 -9.041 -4.139 6.528 1.00 1.66 H new ATOM 0 HB3 LEU A 8 -9.997 -5.370 5.727 1.00 1.66 H new ATOM 0 HG LEU A 8 -10.484 -6.342 8.052 1.00 2.11 H new ATOM 0 HD11 LEU A 8 -10.337 -4.927 10.005 1.00 2.53 H new ATOM 0 HD12 LEU A 8 -8.744 -5.395 9.365 1.00 2.53 H new ATOM 0 HD13 LEU A 8 -9.369 -3.753 9.082 1.00 2.53 H new ATOM 0 HD21 LEU A 8 -12.274 -4.625 8.469 1.00 2.43 H new ATOM 0 HD22 LEU A 8 -11.425 -3.501 7.381 1.00 2.43 H new ATOM 0 HD23 LEU A 8 -12.122 -5.007 6.738 1.00 2.43 H new ATOM 147 N THR A 9 -9.176 -8.136 5.867 1.00 1.41 N ATOM 148 CA THR A 9 -9.726 -9.455 5.880 1.00 1.51 C ATOM 149 C THR A 9 -8.728 -10.560 5.947 1.00 1.37 C ATOM 150 O THR A 9 -9.062 -11.732 6.120 1.00 1.62 O ATOM 151 CB THR A 9 -10.668 -9.747 4.751 1.00 1.65 C ATOM 152 OG1 THR A 9 -10.160 -9.506 3.446 1.00 1.89 O ATOM 153 CG2 THR A 9 -11.854 -8.768 4.799 1.00 2.08 C ATOM 0 H THR A 9 -9.241 -7.671 4.961 1.00 1.41 H new ATOM 0 HA THR A 9 -10.283 -9.438 6.817 1.00 1.51 H new ATOM 0 HB THR A 9 -10.895 -10.804 4.893 1.00 1.65 H new ATOM 0 HG1 THR A 9 -10.846 -9.727 2.782 1.00 1.89 H new ATOM 0 HG21 THR A 9 -12.537 -8.983 3.977 1.00 2.08 H new ATOM 0 HG22 THR A 9 -12.380 -8.880 5.747 1.00 2.08 H new ATOM 0 HG23 THR A 9 -11.486 -7.746 4.707 1.00 2.08 H new ATOM 161 N GLY A 10 -7.489 -10.199 5.570 1.00 1.18 N ATOM 162 CA GLY A 10 -6.398 -11.074 5.869 1.00 1.22 C ATOM 163 C GLY A 10 -5.411 -11.309 4.779 1.00 0.99 C ATOM 164 O GLY A 10 -4.345 -11.840 5.088 1.00 1.31 O ATOM 0 H GLY A 10 -7.247 -9.339 5.079 1.00 1.18 H new ATOM 0 HA2 GLY A 10 -5.865 -10.671 6.730 1.00 1.22 H new ATOM 0 HA3 GLY A 10 -6.808 -12.038 6.171 1.00 1.22 H new ATOM 168 N LYS A 11 -5.705 -10.969 3.511 1.00 0.73 N ATOM 169 CA LYS A 11 -4.890 -11.392 2.414 1.00 0.60 C ATOM 170 C LYS A 11 -3.641 -10.581 2.405 1.00 0.51 C ATOM 171 O LYS A 11 -3.651 -9.384 2.692 1.00 0.63 O ATOM 172 CB LYS A 11 -5.586 -11.246 1.050 1.00 0.75 C ATOM 173 CG LYS A 11 -4.901 -12.057 -0.051 1.00 0.87 C ATOM 174 CD LYS A 11 -5.708 -12.017 -1.351 1.00 1.04 C ATOM 175 CE LYS A 11 -5.065 -12.941 -2.389 1.00 1.30 C ATOM 176 NZ LYS A 11 -5.821 -12.806 -3.654 1.00 1.40 N ATOM 0 H LYS A 11 -6.509 -10.400 3.245 1.00 0.73 H new ATOM 0 HA LYS A 11 -4.682 -12.452 2.557 1.00 0.60 H new ATOM 0 HB2 LYS A 11 -6.624 -11.567 1.140 1.00 0.75 H new ATOM 0 HB3 LYS A 11 -5.601 -10.194 0.765 1.00 0.75 H new ATOM 0 HG2 LYS A 11 -3.901 -11.662 -0.228 1.00 0.87 H new ATOM 0 HG3 LYS A 11 -4.782 -13.090 0.275 1.00 0.87 H new ATOM 0 HD2 LYS A 11 -6.736 -12.327 -1.162 1.00 1.04 H new ATOM 0 HD3 LYS A 11 -5.748 -10.997 -1.734 1.00 1.04 H new ATOM 0 HE2 LYS A 11 -4.019 -12.674 -2.540 1.00 1.30 H new ATOM 0 HE3 LYS A 11 -5.084 -13.974 -2.043 1.00 1.30 H new ATOM 0 HZ1 LYS A 11 -6.314 -13.698 -3.861 1.00 1.40 H new ATOM 0 HZ2 LYS A 11 -6.517 -12.039 -3.562 1.00 1.40 H new ATOM 0 HZ3 LYS A 11 -5.164 -12.586 -4.429 1.00 1.40 H new ATOM 190 N THR A 12 -2.498 -11.273 2.252 1.00 0.49 N ATOM 191 CA THR A 12 -1.242 -10.611 2.077 1.00 0.48 C ATOM 192 C THR A 12 -0.831 -10.719 0.650 1.00 0.52 C ATOM 193 O THR A 12 -0.657 -11.815 0.118 1.00 0.72 O ATOM 194 CB THR A 12 -0.070 -11.041 2.909 1.00 0.64 C ATOM 195 OG1 THR A 12 -0.487 -11.219 4.255 1.00 0.77 O ATOM 196 CG2 THR A 12 1.098 -10.040 2.913 1.00 0.78 C ATOM 0 H THR A 12 -2.443 -12.292 2.249 1.00 0.49 H new ATOM 0 HA THR A 12 -1.462 -9.601 2.423 1.00 0.48 H new ATOM 0 HB THR A 12 0.289 -11.966 2.458 1.00 0.64 H new ATOM 0 HG1 THR A 12 -0.052 -12.013 4.630 1.00 0.77 H new ATOM 0 HG21 THR A 12 1.905 -10.425 3.537 1.00 0.78 H new ATOM 0 HG22 THR A 12 1.461 -9.901 1.895 1.00 0.78 H new ATOM 0 HG23 THR A 12 0.757 -9.084 3.310 1.00 0.78 H new ATOM 204 N ILE A 13 -0.694 -9.545 0.008 1.00 0.48 N ATOM 205 CA ILE A 13 -0.347 -9.322 -1.360 1.00 0.55 C ATOM 206 C ILE A 13 1.069 -8.858 -1.334 1.00 0.51 C ATOM 207 O ILE A 13 1.478 -7.802 -0.850 1.00 0.56 O ATOM 208 CB ILE A 13 -1.240 -8.394 -2.128 1.00 0.69 C ATOM 209 CG1 ILE A 13 -2.598 -8.210 -1.429 1.00 1.15 C ATOM 210 CG2 ILE A 13 -1.196 -8.823 -3.604 1.00 1.13 C ATOM 211 CD1 ILE A 13 -3.633 -7.599 -2.371 1.00 1.55 C ATOM 0 H ILE A 13 -0.842 -8.664 0.501 1.00 0.48 H new ATOM 0 HA ILE A 13 -0.481 -10.251 -1.915 1.00 0.55 H new ATOM 0 HB ILE A 13 -0.896 -7.360 -2.137 1.00 0.69 H new ATOM 0 HG12 ILE A 13 -2.957 -9.174 -1.069 1.00 1.15 H new ATOM 0 HG13 ILE A 13 -2.475 -7.569 -0.556 1.00 1.15 H new ATOM 0 HG21 ILE A 13 -1.837 -8.167 -4.193 1.00 1.13 H new ATOM 0 HG22 ILE A 13 -0.172 -8.756 -3.972 1.00 1.13 H new ATOM 0 HG23 ILE A 13 -1.548 -9.851 -3.695 1.00 1.13 H new ATOM 0 HD11 ILE A 13 -4.580 -7.483 -1.845 1.00 1.55 H new ATOM 0 HD12 ILE A 13 -3.285 -6.624 -2.711 1.00 1.55 H new ATOM 0 HD13 ILE A 13 -3.774 -8.254 -3.231 1.00 1.55 H new ATOM 223 N THR A 14 1.969 -9.703 -1.867 1.00 0.55 N ATOM 224 CA THR A 14 3.385 -9.502 -1.890 1.00 0.54 C ATOM 225 C THR A 14 3.694 -8.745 -3.136 1.00 0.55 C ATOM 226 O THR A 14 3.218 -9.204 -4.173 1.00 0.72 O ATOM 227 CB THR A 14 4.217 -10.751 -1.906 1.00 0.67 C ATOM 228 OG1 THR A 14 3.894 -11.645 -0.850 1.00 1.08 O ATOM 229 CG2 THR A 14 5.714 -10.444 -1.743 1.00 1.03 C ATOM 0 H THR A 14 1.691 -10.579 -2.309 1.00 0.55 H new ATOM 0 HA THR A 14 3.639 -8.984 -0.965 1.00 0.54 H new ATOM 0 HB THR A 14 4.001 -11.204 -2.873 1.00 0.67 H new ATOM 0 HG1 THR A 14 4.227 -11.284 -0.002 1.00 1.08 H new ATOM 0 HG21 THR A 14 6.280 -11.375 -1.760 1.00 1.03 H new ATOM 0 HG22 THR A 14 6.045 -9.803 -2.560 1.00 1.03 H new ATOM 0 HG23 THR A 14 5.880 -9.936 -0.793 1.00 1.03 H new ATOM 237 N LEU A 15 4.485 -7.659 -3.073 1.00 0.50 N ATOM 238 CA LEU A 15 4.775 -6.893 -4.245 1.00 0.55 C ATOM 239 C LEU A 15 6.229 -6.569 -4.289 1.00 0.52 C ATOM 240 O LEU A 15 6.809 -6.003 -3.362 1.00 0.58 O ATOM 241 CB LEU A 15 4.038 -5.544 -4.192 1.00 0.69 C ATOM 242 CG LEU A 15 2.505 -5.605 -4.291 1.00 0.76 C ATOM 243 CD1 LEU A 15 1.945 -4.201 -4.010 1.00 1.38 C ATOM 244 CD2 LEU A 15 1.860 -6.232 -5.538 1.00 1.55 C ATOM 0 H LEU A 15 4.921 -7.313 -2.218 1.00 0.50 H new ATOM 0 HA LEU A 15 4.467 -7.479 -5.111 1.00 0.55 H new ATOM 0 HB2 LEU A 15 4.302 -5.046 -3.259 1.00 0.69 H new ATOM 0 HB3 LEU A 15 4.409 -4.918 -5.004 1.00 0.69 H new ATOM 0 HG LEU A 15 2.219 -6.336 -3.535 1.00 0.76 H new ATOM 0 HD11 LEU A 15 0.857 -4.223 -4.076 1.00 1.38 H new ATOM 0 HD12 LEU A 15 2.242 -3.884 -3.010 1.00 1.38 H new ATOM 0 HD13 LEU A 15 2.338 -3.499 -4.745 1.00 1.38 H new ATOM 0 HD21 LEU A 15 0.775 -6.194 -5.445 1.00 1.55 H new ATOM 0 HD22 LEU A 15 2.168 -5.678 -6.425 1.00 1.55 H new ATOM 0 HD23 LEU A 15 2.180 -7.270 -5.630 1.00 1.55 H new ATOM 256 N GLU A 16 6.897 -6.799 -5.432 1.00 0.59 N ATOM 257 CA GLU A 16 8.273 -6.473 -5.648 1.00 0.63 C ATOM 258 C GLU A 16 8.456 -5.087 -6.165 1.00 0.65 C ATOM 259 O GLU A 16 8.311 -4.833 -7.359 1.00 0.81 O ATOM 260 CB GLU A 16 8.923 -7.508 -6.581 1.00 0.76 C ATOM 261 CG GLU A 16 9.034 -8.912 -5.982 1.00 1.41 C ATOM 262 CD GLU A 16 10.031 -9.770 -6.747 1.00 1.52 C ATOM 263 OE1 GLU A 16 11.167 -9.341 -7.084 1.00 1.92 O ATOM 264 OE2 GLU A 16 9.711 -10.929 -7.126 1.00 1.95 O ATOM 0 H GLU A 16 6.458 -7.233 -6.244 1.00 0.59 H new ATOM 0 HA GLU A 16 8.775 -6.508 -4.681 1.00 0.63 H new ATOM 0 HB2 GLU A 16 8.344 -7.563 -7.503 1.00 0.76 H new ATOM 0 HB3 GLU A 16 9.920 -7.161 -6.851 1.00 0.76 H new ATOM 0 HG2 GLU A 16 9.341 -8.840 -4.939 1.00 1.41 H new ATOM 0 HG3 GLU A 16 8.055 -9.392 -5.994 1.00 1.41 H new ATOM 271 N VAL A 17 8.694 -4.148 -5.232 1.00 0.61 N ATOM 272 CA VAL A 17 8.840 -2.772 -5.594 1.00 0.63 C ATOM 273 C VAL A 17 10.276 -2.449 -5.360 1.00 0.65 C ATOM 274 O VAL A 17 11.073 -3.229 -4.843 1.00 0.76 O ATOM 275 CB VAL A 17 8.049 -2.004 -4.578 1.00 0.70 C ATOM 276 CG1 VAL A 17 6.594 -2.435 -4.829 1.00 0.96 C ATOM 277 CG2 VAL A 17 8.484 -2.311 -3.135 1.00 0.92 C ATOM 0 H VAL A 17 8.785 -4.339 -4.234 1.00 0.61 H new ATOM 0 HA VAL A 17 8.527 -2.553 -6.615 1.00 0.63 H new ATOM 0 HB VAL A 17 8.196 -0.929 -4.683 1.00 0.70 H new ATOM 0 HG11 VAL A 17 5.936 -1.921 -4.128 1.00 0.96 H new ATOM 0 HG12 VAL A 17 6.309 -2.177 -5.849 1.00 0.96 H new ATOM 0 HG13 VAL A 17 6.504 -3.512 -4.688 1.00 0.96 H new ATOM 0 HG21 VAL A 17 7.879 -1.728 -2.441 1.00 0.92 H new ATOM 0 HG22 VAL A 17 8.347 -3.373 -2.932 1.00 0.92 H new ATOM 0 HG23 VAL A 17 9.535 -2.050 -3.008 1.00 0.92 H new ATOM 287 N GLU A 18 10.673 -1.201 -5.665 1.00 0.68 N ATOM 288 CA GLU A 18 11.875 -0.624 -5.146 1.00 0.74 C ATOM 289 C GLU A 18 11.555 0.631 -4.410 1.00 0.71 C ATOM 290 O GLU A 18 10.619 1.320 -4.815 1.00 0.74 O ATOM 291 CB GLU A 18 12.852 -0.403 -6.313 1.00 0.88 C ATOM 292 CG GLU A 18 13.229 -1.506 -7.305 1.00 1.16 C ATOM 293 CD GLU A 18 14.117 -2.504 -6.578 1.00 1.71 C ATOM 294 OE1 GLU A 18 15.281 -2.190 -6.210 1.00 2.35 O ATOM 295 OE2 GLU A 18 13.594 -3.617 -6.309 1.00 2.33 O ATOM 0 H GLU A 18 10.150 -0.581 -6.283 1.00 0.68 H new ATOM 0 HA GLU A 18 12.355 -1.290 -4.429 1.00 0.74 H new ATOM 0 HB2 GLU A 18 12.448 0.419 -6.904 1.00 0.88 H new ATOM 0 HB3 GLU A 18 13.785 -0.051 -5.873 1.00 0.88 H new ATOM 0 HG2 GLU A 18 12.334 -1.998 -7.687 1.00 1.16 H new ATOM 0 HG3 GLU A 18 13.752 -1.085 -8.164 1.00 1.16 H new ATOM 302 N PRO A 19 12.373 1.040 -3.487 1.00 0.74 N ATOM 303 CA PRO A 19 12.056 2.053 -2.522 1.00 0.74 C ATOM 304 C PRO A 19 12.006 3.421 -3.110 1.00 0.70 C ATOM 305 O PRO A 19 11.464 4.311 -2.458 1.00 0.74 O ATOM 306 CB PRO A 19 13.033 1.794 -1.376 1.00 0.86 C ATOM 307 CG PRO A 19 14.280 1.200 -2.050 1.00 0.95 C ATOM 308 CD PRO A 19 13.683 0.452 -3.251 1.00 0.82 C ATOM 0 HA PRO A 19 11.040 2.001 -2.132 1.00 0.74 H new ATOM 0 HB2 PRO A 19 13.272 2.715 -0.844 1.00 0.86 H new ATOM 0 HB3 PRO A 19 12.612 1.104 -0.645 1.00 0.86 H new ATOM 0 HG2 PRO A 19 14.981 1.974 -2.362 1.00 0.95 H new ATOM 0 HG3 PRO A 19 14.822 0.530 -1.383 1.00 0.95 H new ATOM 0 HD2 PRO A 19 14.320 0.556 -4.129 1.00 0.82 H new ATOM 0 HD3 PRO A 19 13.599 -0.615 -3.042 1.00 0.82 H new ATOM 316 N SER A 20 12.674 3.677 -4.249 1.00 0.70 N ATOM 317 CA SER A 20 12.652 4.973 -4.855 1.00 0.74 C ATOM 318 C SER A 20 11.391 5.351 -5.552 1.00 0.71 C ATOM 319 O SER A 20 11.159 6.536 -5.783 1.00 0.80 O ATOM 320 CB SER A 20 13.808 5.211 -5.842 1.00 0.89 C ATOM 321 OG SER A 20 15.038 5.253 -5.132 1.00 1.45 O ATOM 0 H SER A 20 13.230 2.985 -4.751 1.00 0.70 H new ATOM 0 HA SER A 20 12.754 5.610 -3.976 1.00 0.74 H new ATOM 0 HB2 SER A 20 13.833 4.416 -6.587 1.00 0.89 H new ATOM 0 HB3 SER A 20 13.654 6.147 -6.379 1.00 0.89 H new ATOM 0 HG SER A 20 15.774 5.403 -5.761 1.00 1.45 H new ATOM 327 N ASP A 21 10.438 4.433 -5.789 1.00 0.70 N ATOM 328 CA ASP A 21 9.163 4.745 -6.358 1.00 0.73 C ATOM 329 C ASP A 21 8.082 5.277 -5.481 1.00 0.64 C ATOM 330 O ASP A 21 8.066 5.010 -4.281 1.00 0.66 O ATOM 331 CB ASP A 21 8.576 3.501 -7.045 1.00 0.87 C ATOM 332 CG ASP A 21 9.268 3.362 -8.394 1.00 1.05 C ATOM 333 OD1 ASP A 21 9.006 4.202 -9.294 1.00 1.50 O ATOM 334 OD2 ASP A 21 10.034 2.387 -8.621 1.00 1.69 O ATOM 0 H ASP A 21 10.558 3.442 -5.578 1.00 0.70 H new ATOM 0 HA ASP A 21 9.428 5.569 -7.021 1.00 0.73 H new ATOM 0 HB2 ASP A 21 8.739 2.612 -6.436 1.00 0.87 H new ATOM 0 HB3 ASP A 21 7.499 3.605 -7.174 1.00 0.87 H new ATOM 339 N THR A 22 7.075 5.944 -6.073 1.00 0.63 N ATOM 340 CA THR A 22 5.977 6.571 -5.405 1.00 0.58 C ATOM 341 C THR A 22 4.852 5.727 -4.912 1.00 0.53 C ATOM 342 O THR A 22 4.582 4.742 -5.598 1.00 0.58 O ATOM 343 CB THR A 22 5.243 7.678 -6.102 1.00 0.63 C ATOM 344 OG1 THR A 22 5.029 7.334 -7.463 1.00 0.70 O ATOM 345 CG2 THR A 22 6.153 8.917 -6.058 1.00 0.75 C ATOM 0 H THR A 22 7.026 6.052 -7.086 1.00 0.63 H new ATOM 0 HA THR A 22 6.617 6.929 -4.598 1.00 0.58 H new ATOM 0 HB THR A 22 4.282 7.858 -5.621 1.00 0.63 H new ATOM 0 HG1 THR A 22 4.548 8.060 -7.912 1.00 0.70 H new ATOM 0 HG21 THR A 22 5.657 9.750 -6.556 1.00 0.75 H new ATOM 0 HG22 THR A 22 6.356 9.183 -5.021 1.00 0.75 H new ATOM 0 HG23 THR A 22 7.092 8.697 -6.567 1.00 0.75 H new ATOM 353 N ILE A 23 4.133 6.006 -3.811 1.00 0.51 N ATOM 354 CA ILE A 23 2.962 5.311 -3.373 1.00 0.48 C ATOM 355 C ILE A 23 1.867 5.188 -4.375 1.00 0.48 C ATOM 356 O ILE A 23 1.244 4.138 -4.518 1.00 0.51 O ATOM 357 CB ILE A 23 2.402 5.839 -2.085 1.00 0.52 C ATOM 358 CG1 ILE A 23 3.445 6.002 -0.966 1.00 0.60 C ATOM 359 CG2 ILE A 23 1.238 4.974 -1.573 1.00 0.61 C ATOM 360 CD1 ILE A 23 4.115 4.686 -0.573 1.00 0.73 C ATOM 0 H ILE A 23 4.387 6.769 -3.184 1.00 0.51 H new ATOM 0 HA ILE A 23 3.348 4.304 -3.212 1.00 0.48 H new ATOM 0 HB ILE A 23 2.039 6.836 -2.334 1.00 0.52 H new ATOM 0 HG12 ILE A 23 4.209 6.709 -1.290 1.00 0.60 H new ATOM 0 HG13 ILE A 23 2.963 6.433 -0.089 1.00 0.60 H new ATOM 0 HG21 ILE A 23 0.860 5.389 -0.639 1.00 0.61 H new ATOM 0 HG22 ILE A 23 0.439 4.963 -2.315 1.00 0.61 H new ATOM 0 HG23 ILE A 23 1.589 3.956 -1.402 1.00 0.61 H new ATOM 0 HD11 ILE A 23 4.840 4.869 0.220 1.00 0.73 H new ATOM 0 HD12 ILE A 23 3.359 3.984 -0.219 1.00 0.73 H new ATOM 0 HD13 ILE A 23 4.625 4.264 -1.439 1.00 0.73 H new ATOM 372 N GLU A 24 1.679 6.270 -5.153 1.00 0.50 N ATOM 373 CA GLU A 24 0.962 6.275 -6.390 1.00 0.53 C ATOM 374 C GLU A 24 1.230 5.195 -7.381 1.00 0.50 C ATOM 375 O GLU A 24 0.348 4.685 -8.069 1.00 0.55 O ATOM 376 CB GLU A 24 1.072 7.611 -7.145 1.00 0.64 C ATOM 377 CG GLU A 24 0.057 7.784 -8.275 1.00 0.95 C ATOM 378 CD GLU A 24 -0.115 9.253 -8.634 1.00 1.05 C ATOM 379 OE1 GLU A 24 0.892 9.981 -8.844 1.00 1.56 O ATOM 380 OE2 GLU A 24 -1.269 9.760 -8.663 1.00 1.62 O ATOM 0 H GLU A 24 2.047 7.189 -4.905 1.00 0.50 H new ATOM 0 HA GLU A 24 -0.040 6.089 -6.003 1.00 0.53 H new ATOM 0 HB2 GLU A 24 0.948 8.427 -6.434 1.00 0.64 H new ATOM 0 HB3 GLU A 24 2.077 7.699 -7.559 1.00 0.64 H new ATOM 0 HG2 GLU A 24 0.386 7.228 -9.153 1.00 0.95 H new ATOM 0 HG3 GLU A 24 -0.903 7.365 -7.974 1.00 0.95 H new ATOM 387 N ASN A 25 2.504 4.782 -7.511 1.00 0.51 N ATOM 388 CA ASN A 25 2.939 3.705 -8.346 1.00 0.52 C ATOM 389 C ASN A 25 2.841 2.367 -7.698 1.00 0.47 C ATOM 390 O ASN A 25 2.700 1.349 -8.375 1.00 0.53 O ATOM 391 CB ASN A 25 4.395 4.014 -8.733 1.00 0.64 C ATOM 392 CG ASN A 25 4.963 2.919 -9.624 1.00 1.23 C ATOM 393 OD1 ASN A 25 5.765 2.081 -9.212 1.00 2.13 O ATOM 394 ND2 ASN A 25 4.642 2.970 -10.944 1.00 1.57 N ATOM 0 H ASN A 25 3.272 5.224 -7.006 1.00 0.51 H new ATOM 0 HA ASN A 25 2.285 3.642 -9.216 1.00 0.52 H new ATOM 0 HB2 ASN A 25 4.443 4.972 -9.251 1.00 0.64 H new ATOM 0 HB3 ASN A 25 5.003 4.108 -7.833 1.00 0.64 H new ATOM 0 HD21 ASN A 25 5.066 2.312 -11.598 1.00 1.57 H new ATOM 0 HD22 ASN A 25 3.977 3.666 -11.281 1.00 1.57 H new ATOM 401 N VAL A 26 2.846 2.253 -6.358 1.00 0.45 N ATOM 402 CA VAL A 26 2.678 1.032 -5.630 1.00 0.44 C ATOM 403 C VAL A 26 1.255 0.595 -5.709 1.00 0.40 C ATOM 404 O VAL A 26 0.921 -0.544 -6.032 1.00 0.44 O ATOM 405 CB VAL A 26 2.953 1.214 -4.167 1.00 0.50 C ATOM 406 CG1 VAL A 26 2.830 -0.163 -3.493 1.00 0.60 C ATOM 407 CG2 VAL A 26 4.395 1.715 -3.977 1.00 0.62 C ATOM 0 H VAL A 26 2.975 3.060 -5.747 1.00 0.45 H new ATOM 0 HA VAL A 26 3.369 0.312 -6.068 1.00 0.44 H new ATOM 0 HB VAL A 26 2.253 1.931 -3.738 1.00 0.50 H new ATOM 0 HG11 VAL A 26 3.025 -0.064 -2.425 1.00 0.60 H new ATOM 0 HG12 VAL A 26 1.823 -0.553 -3.644 1.00 0.60 H new ATOM 0 HG13 VAL A 26 3.554 -0.849 -3.932 1.00 0.60 H new ATOM 0 HG21 VAL A 26 4.597 1.848 -2.914 1.00 0.62 H new ATOM 0 HG22 VAL A 26 5.091 0.985 -4.390 1.00 0.62 H new ATOM 0 HG23 VAL A 26 4.520 2.667 -4.492 1.00 0.62 H new ATOM 417 N LYS A 27 0.281 1.488 -5.460 1.00 0.40 N ATOM 418 CA LYS A 27 -1.131 1.300 -5.578 1.00 0.41 C ATOM 419 C LYS A 27 -1.694 0.676 -6.809 1.00 0.38 C ATOM 420 O LYS A 27 -2.671 -0.068 -6.876 1.00 0.42 O ATOM 421 CB LYS A 27 -1.959 2.553 -5.247 1.00 0.51 C ATOM 422 CG LYS A 27 -1.784 2.940 -3.777 1.00 0.76 C ATOM 423 CD LYS A 27 -2.813 4.020 -3.436 1.00 0.82 C ATOM 424 CE LYS A 27 -2.666 5.383 -4.117 1.00 1.22 C ATOM 425 NZ LYS A 27 -3.698 6.383 -3.764 1.00 1.11 N ATOM 0 H LYS A 27 0.507 2.432 -5.146 1.00 0.40 H new ATOM 0 HA LYS A 27 -1.235 0.533 -4.810 1.00 0.41 H new ATOM 0 HB2 LYS A 27 -1.649 3.380 -5.886 1.00 0.51 H new ATOM 0 HB3 LYS A 27 -3.012 2.366 -5.457 1.00 0.51 H new ATOM 0 HG2 LYS A 27 -1.922 2.069 -3.137 1.00 0.76 H new ATOM 0 HG3 LYS A 27 -0.774 3.309 -3.600 1.00 0.76 H new ATOM 0 HD2 LYS A 27 -3.802 3.629 -3.677 1.00 0.82 H new ATOM 0 HD3 LYS A 27 -2.787 4.179 -2.358 1.00 0.82 H new ATOM 0 HE2 LYS A 27 -1.687 5.792 -3.866 1.00 1.22 H new ATOM 0 HE3 LYS A 27 -2.682 5.234 -5.197 1.00 1.22 H new ATOM 0 HZ1 LYS A 27 -3.474 7.290 -4.222 1.00 1.11 H new ATOM 0 HZ2 LYS A 27 -4.628 6.052 -4.090 1.00 1.11 H new ATOM 0 HZ3 LYS A 27 -3.718 6.512 -2.732 1.00 1.11 H new ATOM 439 N ALA A 28 -1.113 0.991 -7.980 1.00 0.39 N ATOM 440 CA ALA A 28 -1.352 0.600 -9.335 1.00 0.39 C ATOM 441 C ALA A 28 -0.967 -0.824 -9.549 1.00 0.36 C ATOM 442 O ALA A 28 -1.625 -1.474 -10.359 1.00 0.42 O ATOM 443 CB ALA A 28 -0.567 1.591 -10.210 1.00 0.51 C ATOM 0 H ALA A 28 -0.329 1.643 -7.961 1.00 0.39 H new ATOM 0 HA ALA A 28 -2.408 0.642 -9.600 1.00 0.39 H new ATOM 0 HB1 ALA A 28 -0.712 1.342 -11.261 1.00 0.51 H new ATOM 0 HB2 ALA A 28 -0.926 2.603 -10.024 1.00 0.51 H new ATOM 0 HB3 ALA A 28 0.494 1.531 -9.965 1.00 0.51 H new ATOM 449 N LYS A 29 0.067 -1.341 -8.862 1.00 0.39 N ATOM 450 CA LYS A 29 0.380 -2.734 -8.934 1.00 0.43 C ATOM 451 C LYS A 29 -0.621 -3.728 -8.455 1.00 0.44 C ATOM 452 O LYS A 29 -0.673 -4.818 -9.021 1.00 0.54 O ATOM 453 CB LYS A 29 1.673 -2.891 -8.114 1.00 0.54 C ATOM 454 CG LYS A 29 2.824 -2.047 -8.665 1.00 0.65 C ATOM 455 CD LYS A 29 4.172 -2.147 -7.947 1.00 1.08 C ATOM 456 CE LYS A 29 5.216 -1.090 -8.315 1.00 1.24 C ATOM 457 NZ LYS A 29 5.471 -1.092 -9.773 1.00 1.44 N ATOM 0 H LYS A 29 0.684 -0.797 -8.259 1.00 0.39 H new ATOM 0 HA LYS A 29 0.440 -2.975 -9.995 1.00 0.43 H new ATOM 0 HB2 LYS A 29 1.480 -2.605 -7.080 1.00 0.54 H new ATOM 0 HB3 LYS A 29 1.968 -3.940 -8.105 1.00 0.54 H new ATOM 0 HG2 LYS A 29 2.976 -2.323 -9.708 1.00 0.65 H new ATOM 0 HG3 LYS A 29 2.512 -1.003 -8.654 1.00 0.65 H new ATOM 0 HD2 LYS A 29 3.993 -2.092 -6.873 1.00 1.08 H new ATOM 0 HD3 LYS A 29 4.595 -3.131 -8.149 1.00 1.08 H new ATOM 0 HE2 LYS A 29 4.869 -0.105 -8.003 1.00 1.24 H new ATOM 0 HE3 LYS A 29 6.144 -1.286 -7.778 1.00 1.24 H new ATOM 0 HZ1 LYS A 29 6.206 -0.392 -9.998 1.00 1.44 H new ATOM 0 HZ2 LYS A 29 5.791 -2.037 -10.068 1.00 1.44 H new ATOM 0 HZ3 LYS A 29 4.595 -0.849 -10.279 1.00 1.44 H new ATOM 471 N ILE A 30 -1.469 -3.272 -7.517 1.00 0.41 N ATOM 472 CA ILE A 30 -2.574 -4.004 -6.980 1.00 0.44 C ATOM 473 C ILE A 30 -3.807 -3.954 -7.816 1.00 0.45 C ATOM 474 O ILE A 30 -4.729 -4.764 -7.726 1.00 0.56 O ATOM 475 CB ILE A 30 -2.887 -3.475 -5.612 1.00 0.45 C ATOM 476 CG1 ILE A 30 -1.554 -3.382 -4.852 1.00 0.52 C ATOM 477 CG2 ILE A 30 -3.871 -4.401 -4.875 1.00 0.56 C ATOM 478 CD1 ILE A 30 -1.525 -2.802 -3.437 1.00 1.32 C ATOM 0 H ILE A 30 -1.379 -2.341 -7.111 1.00 0.41 H new ATOM 0 HA ILE A 30 -2.268 -5.050 -6.952 1.00 0.44 H new ATOM 0 HB ILE A 30 -3.364 -2.497 -5.679 1.00 0.45 H new ATOM 0 HG12 ILE A 30 -1.139 -4.388 -4.800 1.00 0.52 H new ATOM 0 HG13 ILE A 30 -0.873 -2.788 -5.461 1.00 0.52 H new ATOM 0 HG21 ILE A 30 -4.081 -3.995 -3.886 1.00 0.56 H new ATOM 0 HG22 ILE A 30 -4.799 -4.472 -5.443 1.00 0.56 H new ATOM 0 HG23 ILE A 30 -3.431 -5.393 -4.774 1.00 0.56 H new ATOM 0 HD11 ILE A 30 -0.503 -2.815 -3.059 1.00 1.32 H new ATOM 0 HD12 ILE A 30 -1.891 -1.775 -3.457 1.00 1.32 H new ATOM 0 HD13 ILE A 30 -2.161 -3.401 -2.785 1.00 1.32 H new ATOM 490 N GLN A 31 -3.844 -2.986 -8.748 1.00 0.41 N ATOM 491 CA GLN A 31 -4.964 -2.824 -9.623 1.00 0.48 C ATOM 492 C GLN A 31 -4.765 -3.809 -10.723 1.00 0.52 C ATOM 493 O GLN A 31 -5.731 -4.490 -11.066 1.00 0.66 O ATOM 494 CB GLN A 31 -5.067 -1.422 -10.246 1.00 0.52 C ATOM 495 CG GLN A 31 -6.234 -1.216 -11.214 1.00 0.70 C ATOM 496 CD GLN A 31 -6.393 0.141 -11.884 1.00 0.97 C ATOM 497 OE1 GLN A 31 -7.438 0.789 -11.900 1.00 1.70 O ATOM 498 NE2 GLN A 31 -5.329 0.618 -12.584 1.00 1.43 N ATOM 0 H GLN A 31 -3.094 -2.311 -8.897 1.00 0.41 H new ATOM 0 HA GLN A 31 -5.879 -2.972 -9.050 1.00 0.48 H new ATOM 0 HB2 GLN A 31 -5.151 -0.691 -9.442 1.00 0.52 H new ATOM 0 HB3 GLN A 31 -4.138 -1.209 -10.774 1.00 0.52 H new ATOM 0 HG2 GLN A 31 -6.148 -1.966 -12.001 1.00 0.70 H new ATOM 0 HG3 GLN A 31 -7.155 -1.427 -10.672 1.00 0.70 H new ATOM 0 HE21 GLN A 31 -4.449 0.102 -12.589 1.00 1.43 H new ATOM 0 HE22 GLN A 31 -5.411 1.492 -13.104 1.00 1.43 H new ATOM 507 N ASP A 32 -3.596 -3.904 -11.381 1.00 0.50 N ATOM 508 CA ASP A 32 -3.169 -4.942 -12.266 1.00 0.60 C ATOM 509 C ASP A 32 -3.388 -6.288 -11.667 1.00 0.65 C ATOM 510 O ASP A 32 -4.074 -7.140 -12.231 1.00 0.81 O ATOM 511 CB ASP A 32 -1.683 -4.775 -12.627 1.00 0.67 C ATOM 512 CG ASP A 32 -1.526 -3.532 -13.491 1.00 0.91 C ATOM 513 OD1 ASP A 32 -2.367 -3.160 -14.352 1.00 1.55 O ATOM 514 OD2 ASP A 32 -0.482 -2.835 -13.390 1.00 1.51 O ATOM 0 H ASP A 32 -2.882 -3.182 -11.282 1.00 0.50 H new ATOM 0 HA ASP A 32 -3.769 -4.863 -13.173 1.00 0.60 H new ATOM 0 HB2 ASP A 32 -1.082 -4.684 -11.722 1.00 0.67 H new ATOM 0 HB3 ASP A 32 -1.323 -5.654 -13.161 1.00 0.67 H new ATOM 519 N LYS A 33 -2.748 -6.590 -10.523 1.00 0.62 N ATOM 520 CA LYS A 33 -2.657 -7.901 -9.959 1.00 0.73 C ATOM 521 C LYS A 33 -3.912 -8.330 -9.280 1.00 0.69 C ATOM 522 O LYS A 33 -4.541 -9.329 -9.629 1.00 0.83 O ATOM 523 CB LYS A 33 -1.429 -7.991 -9.039 1.00 0.85 C ATOM 524 CG LYS A 33 -1.275 -9.260 -8.198 1.00 1.31 C ATOM 525 CD LYS A 33 -0.147 -9.219 -7.165 1.00 1.71 C ATOM 526 CE LYS A 33 1.247 -9.314 -7.787 1.00 2.26 C ATOM 527 NZ LYS A 33 1.358 -10.628 -8.460 1.00 2.62 N ATOM 0 H LYS A 33 -2.270 -5.884 -9.963 1.00 0.62 H new ATOM 0 HA LYS A 33 -2.524 -8.608 -10.778 1.00 0.73 H new ATOM 0 HB2 LYS A 33 -0.537 -7.885 -9.656 1.00 0.85 H new ATOM 0 HB3 LYS A 33 -1.452 -7.138 -8.361 1.00 0.85 H new ATOM 0 HG2 LYS A 33 -2.215 -9.451 -7.680 1.00 1.31 H new ATOM 0 HG3 LYS A 33 -1.104 -10.103 -8.868 1.00 1.31 H new ATOM 0 HD2 LYS A 33 -0.220 -8.293 -6.594 1.00 1.71 H new ATOM 0 HD3 LYS A 33 -0.279 -10.040 -6.460 1.00 1.71 H new ATOM 0 HE2 LYS A 33 1.402 -8.505 -8.501 1.00 2.26 H new ATOM 0 HE3 LYS A 33 2.015 -9.213 -7.020 1.00 2.26 H new ATOM 0 HZ1 LYS A 33 2.361 -10.890 -8.547 1.00 2.62 H new ATOM 0 HZ2 LYS A 33 0.859 -11.348 -7.900 1.00 2.62 H new ATOM 0 HZ3 LYS A 33 0.932 -10.570 -9.407 1.00 2.62 H new ATOM 541 N GLU A 34 -4.408 -7.685 -8.210 1.00 0.63 N ATOM 542 CA GLU A 34 -5.443 -8.219 -7.379 1.00 0.67 C ATOM 543 C GLU A 34 -6.769 -7.651 -7.754 1.00 0.69 C ATOM 544 O GLU A 34 -7.760 -8.369 -7.875 1.00 0.95 O ATOM 545 CB GLU A 34 -5.138 -7.847 -5.918 1.00 0.73 C ATOM 546 CG GLU A 34 -6.112 -8.354 -4.853 1.00 0.83 C ATOM 547 CD GLU A 34 -6.189 -9.867 -4.706 1.00 0.95 C ATOM 548 OE1 GLU A 34 -5.426 -10.613 -5.376 1.00 1.37 O ATOM 549 OE2 GLU A 34 -6.954 -10.302 -3.804 1.00 1.48 O ATOM 0 H GLU A 34 -4.080 -6.766 -7.914 1.00 0.63 H new ATOM 0 HA GLU A 34 -5.478 -9.301 -7.507 1.00 0.67 H new ATOM 0 HB2 GLU A 34 -4.144 -8.222 -5.674 1.00 0.73 H new ATOM 0 HB3 GLU A 34 -5.095 -6.760 -5.847 1.00 0.73 H new ATOM 0 HG2 GLU A 34 -5.827 -7.927 -3.892 1.00 0.83 H new ATOM 0 HG3 GLU A 34 -7.108 -7.978 -5.087 1.00 0.83 H new ATOM 556 N GLY A 35 -6.822 -6.332 -8.010 1.00 0.63 N ATOM 557 CA GLY A 35 -8.012 -5.731 -8.530 1.00 0.68 C ATOM 558 C GLY A 35 -8.668 -4.575 -7.858 1.00 0.76 C ATOM 559 O GLY A 35 -9.867 -4.313 -7.935 1.00 1.12 O ATOM 0 H GLY A 35 -6.048 -5.685 -7.859 1.00 0.63 H new ATOM 0 HA2 GLY A 35 -7.786 -5.416 -9.549 1.00 0.68 H new ATOM 0 HA3 GLY A 35 -8.760 -6.521 -8.599 1.00 0.68 H new ATOM 563 N ILE A 36 -7.839 -3.909 -7.034 1.00 0.70 N ATOM 564 CA ILE A 36 -8.194 -2.830 -6.166 1.00 0.76 C ATOM 565 C ILE A 36 -7.815 -1.533 -6.794 1.00 0.71 C ATOM 566 O ILE A 36 -6.638 -1.313 -7.081 1.00 0.73 O ATOM 567 CB ILE A 36 -7.388 -2.976 -4.910 1.00 0.88 C ATOM 568 CG1 ILE A 36 -7.352 -4.379 -4.280 1.00 0.91 C ATOM 569 CG2 ILE A 36 -7.986 -2.017 -3.866 1.00 1.55 C ATOM 570 CD1 ILE A 36 -8.754 -4.933 -4.032 1.00 1.16 C ATOM 0 H ILE A 36 -6.848 -4.143 -6.971 1.00 0.70 H new ATOM 0 HA ILE A 36 -9.266 -2.849 -5.969 1.00 0.76 H new ATOM 0 HB ILE A 36 -6.359 -2.758 -5.195 1.00 0.88 H new ATOM 0 HG12 ILE A 36 -6.806 -5.057 -4.936 1.00 0.91 H new ATOM 0 HG13 ILE A 36 -6.806 -4.339 -3.337 1.00 0.91 H new ATOM 0 HG21 ILE A 36 -7.424 -2.096 -2.936 1.00 1.55 H new ATOM 0 HG22 ILE A 36 -7.931 -0.994 -4.238 1.00 1.55 H new ATOM 0 HG23 ILE A 36 -9.028 -2.281 -3.684 1.00 1.55 H new ATOM 0 HD11 ILE A 36 -8.680 -5.925 -3.587 1.00 1.16 H new ATOM 0 HD12 ILE A 36 -9.292 -4.270 -3.354 1.00 1.16 H new ATOM 0 HD13 ILE A 36 -9.292 -4.999 -4.978 1.00 1.16 H new ATOM 582 N PRO A 37 -8.678 -0.608 -7.088 1.00 0.75 N ATOM 583 CA PRO A 37 -8.209 0.576 -7.747 1.00 0.79 C ATOM 584 C PRO A 37 -7.355 1.480 -6.926 1.00 0.75 C ATOM 585 O PRO A 37 -7.543 1.510 -5.711 1.00 0.75 O ATOM 586 CB PRO A 37 -9.519 1.278 -8.099 1.00 0.95 C ATOM 587 CG PRO A 37 -10.561 0.180 -8.365 1.00 1.02 C ATOM 588 CD PRO A 37 -10.084 -0.872 -7.352 1.00 0.85 C ATOM 0 HA PRO A 37 -7.555 0.319 -8.581 1.00 0.79 H new ATOM 0 HB2 PRO A 37 -9.841 1.925 -7.283 1.00 0.95 H new ATOM 0 HB3 PRO A 37 -9.393 1.911 -8.977 1.00 0.95 H new ATOM 0 HG2 PRO A 37 -11.580 0.514 -8.173 1.00 1.02 H new ATOM 0 HG3 PRO A 37 -10.533 -0.184 -9.392 1.00 1.02 H new ATOM 0 HD2 PRO A 37 -10.666 -0.812 -6.432 1.00 0.85 H new ATOM 0 HD3 PRO A 37 -10.219 -1.878 -7.750 1.00 0.85 H new ATOM 596 N PRO A 38 -6.506 2.349 -7.387 1.00 0.81 N ATOM 597 CA PRO A 38 -5.609 3.114 -6.572 1.00 0.85 C ATOM 598 C PRO A 38 -6.301 4.189 -5.808 1.00 0.89 C ATOM 599 O PRO A 38 -5.711 4.701 -4.857 1.00 0.99 O ATOM 600 CB PRO A 38 -4.596 3.654 -7.579 1.00 1.01 C ATOM 601 CG PRO A 38 -5.265 3.621 -8.962 1.00 1.25 C ATOM 602 CD PRO A 38 -6.208 2.416 -8.810 1.00 0.98 C ATOM 0 HA PRO A 38 -5.140 2.520 -5.787 1.00 0.85 H new ATOM 0 HB2 PRO A 38 -4.300 4.670 -7.319 1.00 1.01 H new ATOM 0 HB3 PRO A 38 -3.690 3.048 -7.576 1.00 1.01 H new ATOM 0 HG2 PRO A 38 -5.806 4.542 -9.179 1.00 1.25 H new ATOM 0 HG3 PRO A 38 -4.542 3.479 -9.765 1.00 1.25 H new ATOM 0 HD2 PRO A 38 -7.116 2.549 -9.398 1.00 0.98 H new ATOM 0 HD3 PRO A 38 -5.735 1.498 -9.158 1.00 0.98 H new ATOM 610 N ASP A 39 -7.543 4.581 -6.147 1.00 0.96 N ATOM 611 CA ASP A 39 -8.384 5.517 -5.469 1.00 1.11 C ATOM 612 C ASP A 39 -9.175 4.883 -4.378 1.00 1.00 C ATOM 613 O ASP A 39 -9.469 5.476 -3.341 1.00 1.14 O ATOM 614 CB ASP A 39 -9.309 6.178 -6.505 1.00 1.39 C ATOM 615 CG ASP A 39 -8.504 6.842 -7.613 1.00 1.73 C ATOM 616 OD1 ASP A 39 -7.515 7.577 -7.353 1.00 2.25 O ATOM 617 OD2 ASP A 39 -8.914 6.639 -8.788 1.00 2.23 O ATOM 0 H ASP A 39 -8.000 4.204 -6.977 1.00 0.96 H new ATOM 0 HA ASP A 39 -7.756 6.268 -4.990 1.00 1.11 H new ATOM 0 HB2 ASP A 39 -9.974 5.429 -6.934 1.00 1.39 H new ATOM 0 HB3 ASP A 39 -9.939 6.920 -6.014 1.00 1.39 H new ATOM 622 N GLN A 40 -9.597 3.619 -4.561 1.00 0.87 N ATOM 623 CA GLN A 40 -10.462 2.843 -3.727 1.00 0.84 C ATOM 624 C GLN A 40 -9.727 2.284 -2.558 1.00 0.67 C ATOM 625 O GLN A 40 -10.201 1.434 -1.806 1.00 0.80 O ATOM 626 CB GLN A 40 -11.316 1.794 -4.459 1.00 0.95 C ATOM 627 CG GLN A 40 -12.510 2.385 -5.213 1.00 1.32 C ATOM 628 CD GLN A 40 -13.180 1.275 -6.009 1.00 1.48 C ATOM 629 OE1 GLN A 40 -12.861 0.090 -5.927 1.00 1.70 O ATOM 630 NE2 GLN A 40 -14.194 1.694 -6.813 1.00 2.02 N ATOM 0 H GLN A 40 -9.300 3.088 -5.379 1.00 0.87 H new ATOM 0 HA GLN A 40 -11.205 3.547 -3.352 1.00 0.84 H new ATOM 0 HB2 GLN A 40 -10.685 1.253 -5.164 1.00 0.95 H new ATOM 0 HB3 GLN A 40 -11.680 1.066 -3.734 1.00 0.95 H new ATOM 0 HG2 GLN A 40 -13.218 2.828 -4.513 1.00 1.32 H new ATOM 0 HG3 GLN A 40 -12.180 3.182 -5.879 1.00 1.32 H new ATOM 0 HE21 GLN A 40 -14.433 2.685 -6.858 1.00 2.02 H new ATOM 0 HE22 GLN A 40 -14.715 1.018 -7.371 1.00 2.02 H new ATOM 639 N GLN A 41 -8.437 2.643 -2.427 1.00 0.56 N ATOM 640 CA GLN A 41 -7.680 2.158 -1.316 1.00 0.51 C ATOM 641 C GLN A 41 -7.015 3.103 -0.375 1.00 0.49 C ATOM 642 O GLN A 41 -6.616 4.123 -0.935 1.00 0.65 O ATOM 643 CB GLN A 41 -6.626 1.114 -1.722 1.00 0.67 C ATOM 644 CG GLN A 41 -5.388 1.592 -2.484 1.00 0.69 C ATOM 645 CD GLN A 41 -4.611 0.411 -3.046 1.00 0.56 C ATOM 646 OE1 GLN A 41 -3.899 -0.236 -2.280 1.00 0.66 O ATOM 647 NE2 GLN A 41 -4.890 0.074 -4.334 1.00 0.61 N ATOM 0 H GLN A 41 -7.930 3.251 -3.070 1.00 0.56 H new ATOM 0 HA GLN A 41 -8.515 1.749 -0.747 1.00 0.51 H new ATOM 0 HB2 GLN A 41 -6.286 0.615 -0.815 1.00 0.67 H new ATOM 0 HB3 GLN A 41 -7.123 0.361 -2.333 1.00 0.67 H new ATOM 0 HG2 GLN A 41 -5.688 2.255 -3.295 1.00 0.69 H new ATOM 0 HG3 GLN A 41 -4.747 2.172 -1.819 1.00 0.69 H new ATOM 0 HE21 GLN A 41 -5.493 0.672 -4.899 1.00 0.61 H new ATOM 0 HE22 GLN A 41 -4.496 -0.777 -4.735 1.00 0.61 H new ATOM 656 N ARG A 42 -6.839 2.860 0.936 1.00 0.47 N ATOM 657 CA ARG A 42 -6.123 3.795 1.746 1.00 0.55 C ATOM 658 C ARG A 42 -5.052 2.970 2.370 1.00 0.46 C ATOM 659 O ARG A 42 -5.235 1.910 2.967 1.00 0.52 O ATOM 660 CB ARG A 42 -7.091 4.370 2.794 1.00 0.73 C ATOM 661 CG ARG A 42 -6.464 5.180 3.930 1.00 1.04 C ATOM 662 CD ARG A 42 -7.406 5.324 5.128 1.00 1.28 C ATOM 663 NE ARG A 42 -8.690 5.849 4.585 1.00 1.69 N ATOM 664 CZ ARG A 42 -9.936 5.456 4.981 1.00 2.19 C ATOM 665 NH1 ARG A 42 -10.174 4.799 6.154 1.00 2.34 N ATOM 666 NH2 ARG A 42 -11.077 5.849 4.342 1.00 2.78 N ATOM 0 H ARG A 42 -7.184 2.035 1.427 1.00 0.47 H new ATOM 0 HA ARG A 42 -5.705 4.643 1.204 1.00 0.55 H new ATOM 0 HB2 ARG A 42 -7.812 5.005 2.280 1.00 0.73 H new ATOM 0 HB3 ARG A 42 -7.650 3.543 3.232 1.00 0.73 H new ATOM 0 HG2 ARG A 42 -5.541 4.697 4.252 1.00 1.04 H new ATOM 0 HG3 ARG A 42 -6.194 6.170 3.562 1.00 1.04 H new ATOM 0 HD2 ARG A 42 -7.556 4.365 5.623 1.00 1.28 H new ATOM 0 HD3 ARG A 42 -6.990 6.005 5.871 1.00 1.28 H new ATOM 0 HE ARG A 42 -8.634 6.561 3.857 1.00 1.69 H new ATOM 0 HH11 ARG A 42 -9.401 4.580 6.782 1.00 2.34 H new ATOM 0 HH12 ARG A 42 -11.125 4.528 6.403 1.00 2.34 H new ATOM 0 HH21 ARG A 42 -11.021 6.464 3.530 1.00 2.78 H new ATOM 0 HH22 ARG A 42 -11.985 5.528 4.677 1.00 2.78 H new ATOM 680 N LEU A 43 -3.772 3.378 2.310 1.00 0.46 N ATOM 681 CA LEU A 43 -2.693 2.636 2.885 1.00 0.42 C ATOM 682 C LEU A 43 -2.232 3.320 4.126 1.00 0.43 C ATOM 683 O LEU A 43 -1.945 4.514 4.202 1.00 0.55 O ATOM 684 CB LEU A 43 -1.501 2.583 1.913 1.00 0.55 C ATOM 685 CG LEU A 43 -1.739 1.664 0.703 1.00 0.65 C ATOM 686 CD1 LEU A 43 -0.583 1.810 -0.300 1.00 1.17 C ATOM 687 CD2 LEU A 43 -1.976 0.190 1.070 1.00 1.12 C ATOM 0 H LEU A 43 -3.480 4.242 1.852 1.00 0.46 H new ATOM 0 HA LEU A 43 -3.045 1.627 3.100 1.00 0.42 H new ATOM 0 HB2 LEU A 43 -1.287 3.591 1.558 1.00 0.55 H new ATOM 0 HB3 LEU A 43 -0.618 2.240 2.452 1.00 0.55 H new ATOM 0 HG LEU A 43 -2.670 1.993 0.241 1.00 0.65 H new ATOM 0 HD11 LEU A 43 -0.758 1.156 -1.155 1.00 1.17 H new ATOM 0 HD12 LEU A 43 -0.525 2.844 -0.640 1.00 1.17 H new ATOM 0 HD13 LEU A 43 0.354 1.533 0.182 1.00 1.17 H new ATOM 0 HD21 LEU A 43 -2.135 -0.390 0.161 1.00 1.12 H new ATOM 0 HD22 LEU A 43 -1.106 -0.197 1.600 1.00 1.12 H new ATOM 0 HD23 LEU A 43 -2.855 0.111 1.710 1.00 1.12 H new ATOM 699 N ILE A 44 -2.067 2.512 5.188 1.00 0.42 N ATOM 700 CA ILE A 44 -1.566 2.960 6.449 1.00 0.46 C ATOM 701 C ILE A 44 -0.320 2.183 6.706 1.00 0.42 C ATOM 702 O ILE A 44 -0.267 0.968 6.517 1.00 0.53 O ATOM 703 CB ILE A 44 -2.606 2.809 7.520 1.00 0.58 C ATOM 704 CG1 ILE A 44 -3.668 3.883 7.234 1.00 1.05 C ATOM 705 CG2 ILE A 44 -2.110 3.115 8.943 1.00 1.38 C ATOM 706 CD1 ILE A 44 -5.117 3.660 7.662 1.00 1.27 C ATOM 0 H ILE A 44 -2.289 1.517 5.168 1.00 0.42 H new ATOM 0 HA ILE A 44 -1.330 4.024 6.445 1.00 0.46 H new ATOM 0 HB ILE A 44 -2.943 1.773 7.493 1.00 0.58 H new ATOM 0 HG12 ILE A 44 -3.330 4.806 7.705 1.00 1.05 H new ATOM 0 HG13 ILE A 44 -3.671 4.057 6.158 1.00 1.05 H new ATOM 0 HG21 ILE A 44 -2.928 2.980 9.650 1.00 1.38 H new ATOM 0 HG22 ILE A 44 -1.295 2.438 9.198 1.00 1.38 H new ATOM 0 HG23 ILE A 44 -1.755 4.144 8.991 1.00 1.38 H new ATOM 0 HD11 ILE A 44 -5.718 4.523 7.376 1.00 1.27 H new ATOM 0 HD12 ILE A 44 -5.508 2.768 7.172 1.00 1.27 H new ATOM 0 HD13 ILE A 44 -5.161 3.529 8.743 1.00 1.27 H new ATOM 718 N PHE A 45 0.750 2.857 7.162 1.00 0.42 N ATOM 719 CA PHE A 45 1.976 2.320 7.665 1.00 0.46 C ATOM 720 C PHE A 45 2.114 2.918 9.023 1.00 0.68 C ATOM 721 O PHE A 45 1.963 4.113 9.272 1.00 1.50 O ATOM 722 CB PHE A 45 3.216 2.583 6.794 1.00 0.56 C ATOM 723 CG PHE A 45 4.432 1.875 7.283 1.00 0.64 C ATOM 724 CD1 PHE A 45 4.442 0.507 7.426 1.00 1.08 C ATOM 725 CD2 PHE A 45 5.596 2.598 7.403 1.00 1.19 C ATOM 726 CE1 PHE A 45 5.621 -0.103 7.782 1.00 1.20 C ATOM 727 CE2 PHE A 45 6.768 1.996 7.793 1.00 1.33 C ATOM 728 CZ PHE A 45 6.739 0.648 8.061 1.00 1.02 C ATOM 0 H PHE A 45 0.755 3.877 7.179 1.00 0.42 H new ATOM 0 HA PHE A 45 1.928 1.231 7.673 1.00 0.46 H new ATOM 0 HB2 PHE A 45 3.007 2.271 5.771 1.00 0.56 H new ATOM 0 HB3 PHE A 45 3.413 3.655 6.766 1.00 0.56 H new ATOM 0 HD1 PHE A 45 3.546 -0.073 7.263 1.00 1.08 H new ATOM 0 HD2 PHE A 45 5.589 3.656 7.187 1.00 1.19 H new ATOM 0 HE1 PHE A 45 5.670 -1.180 7.843 1.00 1.20 H new ATOM 0 HE2 PHE A 45 7.682 2.563 7.886 1.00 1.33 H new ATOM 0 HZ PHE A 45 7.605 0.172 8.496 1.00 1.02 H new ATOM 738 N ALA A 46 2.416 2.046 10.001 1.00 0.81 N ATOM 739 CA ALA A 46 2.595 2.291 11.399 1.00 0.96 C ATOM 740 C ALA A 46 1.337 2.655 12.112 1.00 0.97 C ATOM 741 O ALA A 46 0.981 2.093 13.146 1.00 1.21 O ATOM 742 CB ALA A 46 3.691 3.335 11.667 1.00 1.20 C ATOM 0 H ALA A 46 2.549 1.058 9.784 1.00 0.81 H new ATOM 0 HA ALA A 46 2.920 1.336 11.811 1.00 0.96 H new ATOM 0 HB1 ALA A 46 3.792 3.489 12.741 1.00 1.20 H new ATOM 0 HB2 ALA A 46 4.638 2.981 11.261 1.00 1.20 H new ATOM 0 HB3 ALA A 46 3.421 4.277 11.189 1.00 1.20 H new ATOM 748 N GLY A 47 0.734 3.741 11.595 1.00 0.99 N ATOM 749 CA GLY A 47 -0.412 4.393 12.148 1.00 1.10 C ATOM 750 C GLY A 47 -1.052 5.415 11.272 1.00 1.03 C ATOM 751 O GLY A 47 -2.217 5.802 11.354 1.00 1.30 O ATOM 0 H GLY A 47 1.067 4.189 10.741 1.00 0.99 H new ATOM 0 HA2 GLY A 47 -1.155 3.635 12.396 1.00 1.10 H new ATOM 0 HA3 GLY A 47 -0.120 4.872 13.083 1.00 1.10 H new ATOM 755 N LYS A 48 -0.206 6.082 10.466 1.00 0.98 N ATOM 756 CA LYS A 48 -0.654 7.137 9.610 1.00 1.05 C ATOM 757 C LYS A 48 -0.947 6.705 8.216 1.00 0.84 C ATOM 758 O LYS A 48 -0.530 5.631 7.783 1.00 0.81 O ATOM 759 CB LYS A 48 0.397 8.259 9.658 1.00 1.42 C ATOM 760 CG LYS A 48 1.786 7.766 9.249 1.00 1.61 C ATOM 761 CD LYS A 48 2.777 8.932 9.271 1.00 1.87 C ATOM 762 CE LYS A 48 4.170 8.587 8.742 1.00 2.22 C ATOM 763 NZ LYS A 48 5.087 9.743 8.854 1.00 2.55 N ATOM 0 H LYS A 48 0.794 5.889 10.407 1.00 0.98 H new ATOM 0 HA LYS A 48 -1.615 7.495 9.979 1.00 1.05 H new ATOM 0 HB2 LYS A 48 0.091 9.070 8.996 1.00 1.42 H new ATOM 0 HB3 LYS A 48 0.441 8.670 10.666 1.00 1.42 H new ATOM 0 HG2 LYS A 48 2.118 6.981 9.929 1.00 1.61 H new ATOM 0 HG3 LYS A 48 1.747 7.328 8.252 1.00 1.61 H new ATOM 0 HD2 LYS A 48 2.369 9.751 8.678 1.00 1.87 H new ATOM 0 HD3 LYS A 48 2.870 9.295 10.295 1.00 1.87 H new ATOM 0 HE2 LYS A 48 4.575 7.743 9.300 1.00 2.22 H new ATOM 0 HE3 LYS A 48 4.099 8.275 7.700 1.00 2.22 H new ATOM 0 HZ1 LYS A 48 6.024 9.480 8.488 1.00 2.55 H new ATOM 0 HZ2 LYS A 48 4.711 10.540 8.301 1.00 2.55 H new ATOM 0 HZ3 LYS A 48 5.172 10.023 9.852 1.00 2.55 H new ATOM 777 N GLN A 49 -1.697 7.557 7.495 1.00 0.84 N ATOM 778 CA GLN A 49 -1.911 7.295 6.105 1.00 0.80 C ATOM 779 C GLN A 49 -0.992 7.830 5.061 1.00 0.72 C ATOM 780 O GLN A 49 -0.531 8.968 5.133 1.00 0.83 O ATOM 781 CB GLN A 49 -3.337 7.726 5.723 1.00 1.03 C ATOM 782 CG GLN A 49 -3.543 9.233 5.891 1.00 1.67 C ATOM 783 CD GLN A 49 -5.052 9.401 5.989 1.00 1.92 C ATOM 784 OE1 GLN A 49 -5.857 8.725 5.352 1.00 2.24 O ATOM 785 NE2 GLN A 49 -5.500 10.329 6.878 1.00 2.48 N ATOM 0 H GLN A 49 -2.142 8.400 7.858 1.00 0.84 H new ATOM 0 HA GLN A 49 -1.702 6.226 6.076 1.00 0.80 H new ATOM 0 HB2 GLN A 49 -3.536 7.446 4.689 1.00 1.03 H new ATOM 0 HB3 GLN A 49 -4.056 7.190 6.342 1.00 1.03 H new ATOM 0 HG2 GLN A 49 -3.043 9.605 6.785 1.00 1.67 H new ATOM 0 HG3 GLN A 49 -3.136 9.786 5.045 1.00 1.67 H new ATOM 0 HE21 GLN A 49 -4.834 10.891 7.408 1.00 2.48 H new ATOM 0 HE22 GLN A 49 -6.502 10.462 7.015 1.00 2.48 H new ATOM 794 N LEU A 50 -0.760 7.084 3.967 1.00 0.69 N ATOM 795 CA LEU A 50 0.240 7.389 2.990 1.00 0.66 C ATOM 796 C LEU A 50 -0.289 8.212 1.867 1.00 0.72 C ATOM 797 O LEU A 50 -1.299 7.940 1.219 1.00 0.90 O ATOM 798 CB LEU A 50 0.986 6.157 2.451 1.00 0.65 C ATOM 799 CG LEU A 50 1.479 5.085 3.437 1.00 0.64 C ATOM 800 CD1 LEU A 50 2.324 4.070 2.649 1.00 0.77 C ATOM 801 CD2 LEU A 50 2.224 5.699 4.633 1.00 0.74 C ATOM 0 H LEU A 50 -1.287 6.237 3.754 1.00 0.69 H new ATOM 0 HA LEU A 50 0.974 7.984 3.534 1.00 0.66 H new ATOM 0 HB2 LEU A 50 0.330 5.665 1.733 1.00 0.65 H new ATOM 0 HB3 LEU A 50 1.853 6.516 1.897 1.00 0.65 H new ATOM 0 HG LEU A 50 0.631 4.566 3.883 1.00 0.64 H new ATOM 0 HD11 LEU A 50 2.688 3.296 3.325 1.00 0.77 H new ATOM 0 HD12 LEU A 50 1.712 3.614 1.871 1.00 0.77 H new ATOM 0 HD13 LEU A 50 3.172 4.580 2.192 1.00 0.77 H new ATOM 0 HD21 LEU A 50 2.554 4.905 5.303 1.00 0.74 H new ATOM 0 HD22 LEU A 50 3.090 6.255 4.275 1.00 0.74 H new ATOM 0 HD23 LEU A 50 1.557 6.373 5.170 1.00 0.74 H new ATOM 813 N GLU A 51 0.429 9.321 1.609 1.00 0.70 N ATOM 814 CA GLU A 51 0.272 10.306 0.584 1.00 0.76 C ATOM 815 C GLU A 51 0.762 9.774 -0.718 1.00 0.77 C ATOM 816 O GLU A 51 1.762 9.064 -0.819 1.00 1.23 O ATOM 817 CB GLU A 51 0.973 11.638 0.901 1.00 0.88 C ATOM 818 CG GLU A 51 0.679 12.313 2.243 1.00 1.35 C ATOM 819 CD GLU A 51 1.526 13.574 2.343 1.00 1.46 C ATOM 820 OE1 GLU A 51 1.132 14.693 1.919 1.00 1.94 O ATOM 821 OE2 GLU A 51 2.573 13.497 3.039 1.00 1.89 O ATOM 0 H GLU A 51 1.225 9.553 2.203 1.00 0.70 H new ATOM 0 HA GLU A 51 -0.795 10.521 0.526 1.00 0.76 H new ATOM 0 HB2 GLU A 51 2.048 11.470 0.842 1.00 0.88 H new ATOM 0 HB3 GLU A 51 0.717 12.344 0.111 1.00 0.88 H new ATOM 0 HG2 GLU A 51 -0.380 12.560 2.319 1.00 1.35 H new ATOM 0 HG3 GLU A 51 0.908 11.636 3.066 1.00 1.35 H new ATOM 828 N ASP A 52 -0.003 9.980 -1.806 1.00 0.66 N ATOM 829 CA ASP A 52 0.172 9.460 -3.127 1.00 0.65 C ATOM 830 C ASP A 52 1.476 9.785 -3.769 1.00 0.60 C ATOM 831 O ASP A 52 2.112 8.855 -4.264 1.00 0.62 O ATOM 832 CB ASP A 52 -0.979 9.958 -4.017 1.00 0.81 C ATOM 833 CG ASP A 52 -2.277 9.276 -3.609 1.00 0.95 C ATOM 834 OD1 ASP A 52 -2.647 9.396 -2.409 1.00 1.56 O ATOM 835 OD2 ASP A 52 -2.896 8.660 -4.517 1.00 1.44 O ATOM 0 H ASP A 52 -0.830 10.574 -1.751 1.00 0.66 H new ATOM 0 HA ASP A 52 0.166 8.375 -3.024 1.00 0.65 H new ATOM 0 HB2 ASP A 52 -1.081 11.039 -3.925 1.00 0.81 H new ATOM 0 HB3 ASP A 52 -0.760 9.747 -5.064 1.00 0.81 H new ATOM 840 N GLY A 53 1.880 11.068 -3.762 1.00 0.68 N ATOM 841 CA GLY A 53 3.182 11.429 -4.230 1.00 0.73 C ATOM 842 C GLY A 53 4.329 11.445 -3.280 1.00 0.72 C ATOM 843 O GLY A 53 5.160 12.348 -3.369 1.00 0.97 O ATOM 0 H GLY A 53 1.311 11.849 -3.435 1.00 0.68 H new ATOM 0 HA2 GLY A 53 3.439 10.745 -5.039 1.00 0.73 H new ATOM 0 HA3 GLY A 53 3.107 12.425 -4.667 1.00 0.73 H new ATOM 847 N ARG A 54 4.298 10.507 -2.317 1.00 0.64 N ATOM 848 CA ARG A 54 5.522 10.359 -1.592 1.00 0.63 C ATOM 849 C ARG A 54 6.174 9.118 -2.097 1.00 0.59 C ATOM 850 O ARG A 54 5.496 8.287 -2.699 1.00 0.62 O ATOM 851 CB ARG A 54 5.355 10.240 -0.068 1.00 0.69 C ATOM 852 CG ARG A 54 4.674 11.444 0.585 1.00 0.82 C ATOM 853 CD ARG A 54 5.529 12.709 0.699 1.00 1.18 C ATOM 854 NE ARG A 54 4.766 13.746 1.448 1.00 1.50 N ATOM 855 CZ ARG A 54 5.012 15.077 1.278 1.00 2.00 C ATOM 856 NH1 ARG A 54 6.049 15.570 0.538 1.00 2.48 N ATOM 857 NH2 ARG A 54 4.017 15.862 1.787 1.00 2.49 N ATOM 0 H ARG A 54 3.515 9.907 -2.057 1.00 0.64 H new ATOM 0 HA ARG A 54 6.111 11.261 -1.754 1.00 0.63 H new ATOM 0 HB2 ARG A 54 4.775 9.344 0.154 1.00 0.69 H new ATOM 0 HB3 ARG A 54 6.337 10.103 0.384 1.00 0.69 H new ATOM 0 HG2 ARG A 54 3.777 11.684 0.015 1.00 0.82 H new ATOM 0 HG3 ARG A 54 4.349 11.156 1.585 1.00 0.82 H new ATOM 0 HD2 ARG A 54 6.464 12.486 1.212 1.00 1.18 H new ATOM 0 HD3 ARG A 54 5.790 13.077 -0.293 1.00 1.18 H new ATOM 0 HE ARG A 54 4.042 13.454 2.104 1.00 1.50 H new ATOM 0 HH11 ARG A 54 6.694 14.930 0.074 1.00 2.48 H new ATOM 0 HH12 ARG A 54 6.179 16.578 0.450 1.00 2.48 H new ATOM 0 HH21 ARG A 54 3.206 15.433 2.233 1.00 2.49 H new ATOM 0 HH22 ARG A 54 4.085 16.878 1.721 1.00 2.49 H new ATOM 871 N THR A 55 7.458 8.816 -1.838 1.00 0.63 N ATOM 872 CA THR A 55 8.129 7.577 -2.080 1.00 0.61 C ATOM 873 C THR A 55 8.007 6.687 -0.891 1.00 0.59 C ATOM 874 O THR A 55 7.739 7.153 0.215 1.00 0.64 O ATOM 875 CB THR A 55 9.538 7.662 -2.588 1.00 0.68 C ATOM 876 OG1 THR A 55 10.485 8.042 -1.601 1.00 0.75 O ATOM 877 CG2 THR A 55 9.697 8.656 -3.751 1.00 0.76 C ATOM 0 H THR A 55 8.083 9.505 -1.420 1.00 0.63 H new ATOM 0 HA THR A 55 7.605 7.137 -2.929 1.00 0.61 H new ATOM 0 HB THR A 55 9.739 6.643 -2.918 1.00 0.68 H new ATOM 0 HG1 THR A 55 10.418 9.006 -1.438 1.00 0.75 H new ATOM 0 HG21 THR A 55 10.738 8.673 -4.075 1.00 0.76 H new ATOM 0 HG22 THR A 55 9.063 8.348 -4.582 1.00 0.76 H new ATOM 0 HG23 THR A 55 9.403 9.652 -3.421 1.00 0.76 H new ATOM 885 N LEU A 56 8.212 5.380 -1.137 1.00 0.58 N ATOM 886 CA LEU A 56 8.364 4.414 -0.093 1.00 0.59 C ATOM 887 C LEU A 56 9.507 4.640 0.834 1.00 0.64 C ATOM 888 O LEU A 56 9.432 4.454 2.047 1.00 0.70 O ATOM 889 CB LEU A 56 8.770 3.105 -0.792 1.00 0.60 C ATOM 890 CG LEU A 56 7.660 2.452 -1.632 1.00 0.63 C ATOM 891 CD1 LEU A 56 8.328 1.354 -2.476 1.00 1.05 C ATOM 892 CD2 LEU A 56 6.588 1.842 -0.714 1.00 1.03 C ATOM 0 H LEU A 56 8.273 4.988 -2.076 1.00 0.58 H new ATOM 0 HA LEU A 56 7.432 4.438 0.472 1.00 0.59 H new ATOM 0 HB2 LEU A 56 9.625 3.304 -1.438 1.00 0.60 H new ATOM 0 HB3 LEU A 56 9.101 2.393 -0.036 1.00 0.60 H new ATOM 0 HG LEU A 56 7.168 3.187 -2.269 1.00 0.63 H new ATOM 0 HD11 LEU A 56 7.576 0.860 -3.092 1.00 1.05 H new ATOM 0 HD12 LEU A 56 9.087 1.800 -3.119 1.00 1.05 H new ATOM 0 HD13 LEU A 56 8.795 0.622 -1.817 1.00 1.05 H new ATOM 0 HD21 LEU A 56 5.808 1.383 -1.321 1.00 1.03 H new ATOM 0 HD22 LEU A 56 7.044 1.085 -0.075 1.00 1.03 H new ATOM 0 HD23 LEU A 56 6.152 2.625 -0.094 1.00 1.03 H new ATOM 904 N SER A 57 10.638 5.194 0.360 1.00 0.68 N ATOM 905 CA SER A 57 11.773 5.434 1.196 1.00 0.75 C ATOM 906 C SER A 57 11.674 6.613 2.101 1.00 0.76 C ATOM 907 O SER A 57 12.296 6.592 3.162 1.00 0.84 O ATOM 908 CB SER A 57 12.967 5.657 0.251 1.00 0.84 C ATOM 909 OG SER A 57 14.187 5.673 0.978 1.00 1.19 O ATOM 0 H SER A 57 10.766 5.478 -0.611 1.00 0.68 H new ATOM 0 HA SER A 57 11.867 4.573 1.858 1.00 0.75 H new ATOM 0 HB2 SER A 57 12.996 4.867 -0.499 1.00 0.84 H new ATOM 0 HB3 SER A 57 12.844 6.599 -0.283 1.00 0.84 H new ATOM 0 HG SER A 57 14.934 5.814 0.360 1.00 1.19 H new ATOM 915 N ASP A 58 10.794 7.591 1.815 1.00 0.75 N ATOM 916 CA ASP A 58 10.445 8.652 2.707 1.00 0.78 C ATOM 917 C ASP A 58 9.776 8.084 3.911 1.00 0.77 C ATOM 918 O ASP A 58 10.139 8.422 5.037 1.00 0.86 O ATOM 919 CB ASP A 58 9.606 9.693 1.945 1.00 0.83 C ATOM 920 CG ASP A 58 10.285 10.344 0.748 1.00 1.23 C ATOM 921 OD1 ASP A 58 11.331 10.985 1.034 1.00 1.90 O ATOM 922 OD2 ASP A 58 9.847 10.186 -0.422 1.00 1.86 O ATOM 0 H ASP A 58 10.305 7.643 0.922 1.00 0.75 H new ATOM 0 HA ASP A 58 11.327 9.178 3.073 1.00 0.78 H new ATOM 0 HB2 ASP A 58 8.690 9.213 1.602 1.00 0.83 H new ATOM 0 HB3 ASP A 58 9.313 10.477 2.643 1.00 0.83 H new ATOM 927 N TYR A 59 8.964 7.023 3.767 1.00 0.72 N ATOM 928 CA TYR A 59 8.368 6.267 4.825 1.00 0.73 C ATOM 929 C TYR A 59 9.288 5.239 5.387 1.00 0.76 C ATOM 930 O TYR A 59 8.876 4.404 6.191 1.00 0.89 O ATOM 931 CB TYR A 59 7.042 5.613 4.404 1.00 0.73 C ATOM 932 CG TYR A 59 6.159 6.733 3.971 1.00 0.67 C ATOM 933 CD1 TYR A 59 5.510 7.533 4.882 1.00 0.74 C ATOM 934 CD2 TYR A 59 5.721 6.792 2.670 1.00 0.67 C ATOM 935 CE1 TYR A 59 4.627 8.517 4.503 1.00 0.77 C ATOM 936 CE2 TYR A 59 4.809 7.742 2.273 1.00 0.70 C ATOM 937 CZ TYR A 59 4.252 8.609 3.184 1.00 0.74 C ATOM 938 OH TYR A 59 3.232 9.503 2.798 1.00 0.86 O ATOM 0 H TYR A 59 8.706 6.669 2.846 1.00 0.72 H new ATOM 0 HA TYR A 59 8.156 6.992 5.611 1.00 0.73 H new ATOM 0 HB2 TYR A 59 7.197 4.901 3.594 1.00 0.73 H new ATOM 0 HB3 TYR A 59 6.597 5.062 5.232 1.00 0.73 H new ATOM 0 HD1 TYR A 59 5.701 7.383 5.934 1.00 0.74 H new ATOM 0 HD2 TYR A 59 6.098 6.082 1.949 1.00 0.67 H new ATOM 0 HE1 TYR A 59 4.233 9.209 5.233 1.00 0.77 H new ATOM 0 HE2 TYR A 59 4.527 7.808 1.233 1.00 0.70 H new ATOM 0 HH TYR A 59 3.226 10.274 3.403 1.00 0.86 H new ATOM 948 N ASN A 60 10.554 5.137 4.945 1.00 0.74 N ATOM 949 CA ASN A 60 11.458 4.122 5.388 1.00 0.79 C ATOM 950 C ASN A 60 10.956 2.722 5.299 1.00 0.75 C ATOM 951 O ASN A 60 11.306 1.843 6.083 1.00 0.86 O ATOM 952 CB ASN A 60 12.153 4.318 6.745 1.00 0.95 C ATOM 953 CG ASN A 60 12.840 5.673 6.835 1.00 1.25 C ATOM 954 OD1 ASN A 60 12.301 6.568 7.486 1.00 1.84 O ATOM 955 ND2 ASN A 60 13.972 5.927 6.125 1.00 1.83 N ATOM 0 H ASN A 60 10.960 5.777 4.262 1.00 0.74 H new ATOM 0 HA ASN A 60 12.224 4.273 4.628 1.00 0.79 H new ATOM 0 HB2 ASN A 60 11.419 4.228 7.546 1.00 0.95 H new ATOM 0 HB3 ASN A 60 12.888 3.527 6.895 1.00 0.95 H new ATOM 0 HD21 ASN A 60 14.378 6.863 6.130 1.00 1.83 H new ATOM 0 HD22 ASN A 60 14.415 5.182 5.587 1.00 1.83 H new ATOM 962 N ILE A 61 10.151 2.432 4.260 1.00 0.67 N ATOM 963 CA ILE A 61 9.599 1.141 3.991 1.00 0.65 C ATOM 964 C ILE A 61 10.696 0.220 3.581 1.00 0.66 C ATOM 965 O ILE A 61 11.303 0.377 2.523 1.00 0.75 O ATOM 966 CB ILE A 61 8.448 1.271 3.037 1.00 0.63 C ATOM 967 CG1 ILE A 61 7.326 2.039 3.757 1.00 0.70 C ATOM 968 CG2 ILE A 61 7.943 -0.086 2.520 1.00 0.72 C ATOM 969 CD1 ILE A 61 6.236 2.597 2.844 1.00 0.82 C ATOM 0 H ILE A 61 9.872 3.134 3.574 1.00 0.67 H new ATOM 0 HA ILE A 61 9.162 0.684 4.879 1.00 0.65 H new ATOM 0 HB ILE A 61 8.783 1.813 2.153 1.00 0.63 H new ATOM 0 HG12 ILE A 61 6.863 1.375 4.487 1.00 0.70 H new ATOM 0 HG13 ILE A 61 7.770 2.864 4.313 1.00 0.70 H new ATOM 0 HG21 ILE A 61 7.111 0.073 1.835 1.00 0.72 H new ATOM 0 HG22 ILE A 61 8.750 -0.600 1.998 1.00 0.72 H new ATOM 0 HG23 ILE A 61 7.610 -0.695 3.361 1.00 0.72 H new ATOM 0 HD11 ILE A 61 5.492 3.121 3.444 1.00 0.82 H new ATOM 0 HD12 ILE A 61 6.680 3.291 2.130 1.00 0.82 H new ATOM 0 HD13 ILE A 61 5.758 1.778 2.306 1.00 0.82 H new ATOM 981 N GLN A 62 11.090 -0.692 4.488 1.00 0.67 N ATOM 982 CA GLN A 62 12.178 -1.615 4.405 1.00 0.70 C ATOM 983 C GLN A 62 11.634 -2.927 3.953 1.00 0.62 C ATOM 984 O GLN A 62 10.426 -3.145 3.886 1.00 0.64 O ATOM 985 CB GLN A 62 12.918 -1.825 5.737 1.00 0.85 C ATOM 986 CG GLN A 62 12.047 -2.533 6.777 1.00 1.27 C ATOM 987 CD GLN A 62 12.745 -2.679 8.121 1.00 1.57 C ATOM 988 OE1 GLN A 62 13.954 -2.820 8.293 1.00 2.08 O ATOM 989 NE2 GLN A 62 11.963 -2.413 9.202 1.00 2.16 N ATOM 0 H GLN A 62 10.591 -0.790 5.372 1.00 0.67 H new ATOM 0 HA GLN A 62 12.904 -1.198 3.707 1.00 0.70 H new ATOM 0 HB2 GLN A 62 13.820 -2.411 5.561 1.00 0.85 H new ATOM 0 HB3 GLN A 62 13.237 -0.859 6.130 1.00 0.85 H new ATOM 0 HG2 GLN A 62 11.121 -1.974 6.911 1.00 1.27 H new ATOM 0 HG3 GLN A 62 11.773 -3.520 6.405 1.00 1.27 H new ATOM 0 HE21 GLN A 62 10.957 -2.292 9.086 1.00 2.16 H new ATOM 0 HE22 GLN A 62 12.383 -2.335 10.128 1.00 2.16 H new ATOM 998 N LYS A 63 12.478 -3.893 3.548 1.00 0.64 N ATOM 999 CA LYS A 63 11.890 -5.156 3.229 1.00 0.62 C ATOM 1000 C LYS A 63 11.189 -5.897 4.315 1.00 0.59 C ATOM 1001 O LYS A 63 11.444 -5.724 5.505 1.00 0.66 O ATOM 1002 CB LYS A 63 12.993 -6.070 2.670 1.00 0.74 C ATOM 1003 CG LYS A 63 14.106 -6.430 3.658 1.00 0.89 C ATOM 1004 CD LYS A 63 14.868 -7.654 3.148 1.00 1.11 C ATOM 1005 CE LYS A 63 15.938 -7.363 2.095 1.00 1.47 C ATOM 1006 NZ LYS A 63 16.764 -8.563 1.828 1.00 2.12 N ATOM 0 H LYS A 63 13.490 -3.815 3.446 1.00 0.64 H new ATOM 0 HA LYS A 63 11.099 -4.906 2.522 1.00 0.62 H new ATOM 0 HB2 LYS A 63 12.533 -6.992 2.315 1.00 0.74 H new ATOM 0 HB3 LYS A 63 13.442 -5.583 1.804 1.00 0.74 H new ATOM 0 HG2 LYS A 63 14.788 -5.588 3.776 1.00 0.89 H new ATOM 0 HG3 LYS A 63 13.681 -6.637 4.640 1.00 0.89 H new ATOM 0 HD2 LYS A 63 15.341 -8.147 3.997 1.00 1.11 H new ATOM 0 HD3 LYS A 63 14.151 -8.360 2.729 1.00 1.11 H new ATOM 0 HE2 LYS A 63 15.463 -7.032 1.171 1.00 1.47 H new ATOM 0 HE3 LYS A 63 16.576 -6.547 2.436 1.00 1.47 H new ATOM 0 HZ1 LYS A 63 17.482 -8.338 1.110 1.00 2.12 H new ATOM 0 HZ2 LYS A 63 17.234 -8.863 2.706 1.00 2.12 H new ATOM 0 HZ3 LYS A 63 16.157 -9.332 1.481 1.00 2.12 H new ATOM 1020 N GLU A 64 10.124 -6.594 3.878 1.00 0.57 N ATOM 1021 CA GLU A 64 9.209 -7.253 4.756 1.00 0.58 C ATOM 1022 C GLU A 64 8.351 -6.288 5.501 1.00 0.56 C ATOM 1023 O GLU A 64 7.946 -6.619 6.615 1.00 0.70 O ATOM 1024 CB GLU A 64 9.842 -8.394 5.572 1.00 0.72 C ATOM 1025 CG GLU A 64 10.647 -9.375 4.717 1.00 0.96 C ATOM 1026 CD GLU A 64 11.108 -10.487 5.647 1.00 1.18 C ATOM 1027 OE1 GLU A 64 12.084 -10.335 6.430 1.00 1.69 O ATOM 1028 OE2 GLU A 64 10.276 -11.434 5.622 1.00 1.71 O ATOM 0 H GLU A 64 9.894 -6.702 2.890 1.00 0.57 H new ATOM 0 HA GLU A 64 8.499 -7.800 4.136 1.00 0.58 H new ATOM 0 HB2 GLU A 64 10.494 -7.968 6.335 1.00 0.72 H new ATOM 0 HB3 GLU A 64 9.055 -8.938 6.094 1.00 0.72 H new ATOM 0 HG2 GLU A 64 10.036 -9.775 3.908 1.00 0.96 H new ATOM 0 HG3 GLU A 64 11.500 -8.877 4.256 1.00 0.96 H new ATOM 1035 N SER A 65 8.039 -5.091 4.977 1.00 0.51 N ATOM 1036 CA SER A 65 7.236 -4.157 5.705 1.00 0.51 C ATOM 1037 C SER A 65 5.764 -4.354 5.583 1.00 0.43 C ATOM 1038 O SER A 65 5.279 -4.669 4.497 1.00 0.50 O ATOM 1039 CB SER A 65 7.513 -2.718 5.236 1.00 0.65 C ATOM 1040 OG SER A 65 8.665 -2.134 5.827 1.00 1.04 O ATOM 0 H SER A 65 8.339 -4.770 4.057 1.00 0.51 H new ATOM 0 HA SER A 65 7.522 -4.331 6.742 1.00 0.51 H new ATOM 0 HB2 SER A 65 7.631 -2.715 4.152 1.00 0.65 H new ATOM 0 HB3 SER A 65 6.646 -2.098 5.464 1.00 0.65 H new ATOM 0 HG SER A 65 9.465 -2.427 5.343 1.00 1.04 H new ATOM 1046 N THR A 66 4.977 -4.167 6.658 1.00 0.45 N ATOM 1047 CA THR A 66 3.593 -4.522 6.597 1.00 0.45 C ATOM 1048 C THR A 66 2.843 -3.287 6.235 1.00 0.43 C ATOM 1049 O THR A 66 2.677 -2.442 7.114 1.00 0.58 O ATOM 1050 CB THR A 66 3.079 -4.919 7.949 1.00 0.61 C ATOM 1051 OG1 THR A 66 3.679 -6.169 8.255 1.00 0.79 O ATOM 1052 CG2 THR A 66 1.568 -5.177 8.084 1.00 0.78 C ATOM 0 H THR A 66 5.288 -3.780 7.549 1.00 0.45 H new ATOM 0 HA THR A 66 3.470 -5.342 5.890 1.00 0.45 H new ATOM 0 HB THR A 66 3.313 -4.073 8.595 1.00 0.61 H new ATOM 0 HG1 THR A 66 3.374 -6.472 9.136 1.00 0.79 H new ATOM 0 HG21 THR A 66 1.337 -5.455 9.112 1.00 0.78 H new ATOM 0 HG22 THR A 66 1.020 -4.273 7.821 1.00 0.78 H new ATOM 0 HG23 THR A 66 1.276 -5.986 7.415 1.00 0.78 H new ATOM 1060 N LEU A 67 2.273 -3.128 5.027 1.00 0.38 N ATOM 1061 CA LEU A 67 1.407 -2.047 4.672 1.00 0.38 C ATOM 1062 C LEU A 67 0.013 -2.531 4.881 1.00 0.37 C ATOM 1063 O LEU A 67 -0.325 -3.609 4.394 1.00 0.50 O ATOM 1064 CB LEU A 67 1.590 -1.524 3.237 1.00 0.46 C ATOM 1065 CG LEU A 67 2.974 -1.052 2.758 1.00 0.65 C ATOM 1066 CD1 LEU A 67 2.875 -0.445 1.349 1.00 1.40 C ATOM 1067 CD2 LEU A 67 3.790 -0.139 3.689 1.00 1.31 C ATOM 0 H LEU A 67 2.424 -3.785 4.261 1.00 0.38 H new ATOM 0 HA LEU A 67 1.651 -1.191 5.301 1.00 0.38 H new ATOM 0 HB2 LEU A 67 1.266 -2.315 2.561 1.00 0.46 H new ATOM 0 HB3 LEU A 67 0.900 -0.690 3.106 1.00 0.46 H new ATOM 0 HG LEU A 67 3.559 -1.972 2.758 1.00 0.65 H new ATOM 0 HD11 LEU A 67 3.862 -0.116 1.024 1.00 1.40 H new ATOM 0 HD12 LEU A 67 2.496 -1.196 0.655 1.00 1.40 H new ATOM 0 HD13 LEU A 67 2.196 0.408 1.367 1.00 1.40 H new ATOM 0 HD21 LEU A 67 4.740 0.109 3.215 1.00 1.31 H new ATOM 0 HD22 LEU A 67 3.231 0.777 3.882 1.00 1.31 H new ATOM 0 HD23 LEU A 67 3.978 -0.655 4.631 1.00 1.31 H new ATOM 1079 N HIS A 68 -0.809 -1.738 5.590 1.00 0.35 N ATOM 1080 CA HIS A 68 -2.144 -2.098 5.957 1.00 0.37 C ATOM 1081 C HIS A 68 -3.059 -1.417 4.998 1.00 0.35 C ATOM 1082 O HIS A 68 -3.172 -0.191 4.987 1.00 0.48 O ATOM 1083 CB HIS A 68 -2.538 -1.459 7.300 1.00 0.49 C ATOM 1084 CG HIS A 68 -1.749 -2.343 8.220 1.00 0.75 C ATOM 1085 ND1 HIS A 68 -0.659 -2.036 9.009 1.00 1.35 N ATOM 1086 CD2 HIS A 68 -2.017 -3.637 8.540 1.00 1.48 C ATOM 1087 CE1 HIS A 68 -0.362 -3.117 9.780 1.00 1.41 C ATOM 1088 NE2 HIS A 68 -1.144 -4.138 9.484 1.00 1.51 N ATOM 0 H HIS A 68 -0.535 -0.813 5.920 1.00 0.35 H new ATOM 0 HA HIS A 68 -2.205 -3.186 5.983 1.00 0.37 H new ATOM 0 HB2 HIS A 68 -2.246 -0.411 7.370 1.00 0.49 H new ATOM 0 HB3 HIS A 68 -3.610 -1.504 7.489 1.00 0.49 H new ATOM 0 HD2 HIS A 68 -2.823 -4.209 8.104 1.00 1.48 H new ATOM 0 HE1 HIS A 68 0.411 -3.137 10.534 1.00 1.41 H new ATOM 0 HE2 HIS A 68 -1.111 -5.083 9.866 1.00 1.51 H new ATOM 1096 N LEU A 69 -3.748 -2.240 4.188 1.00 0.36 N ATOM 1097 CA LEU A 69 -4.734 -1.846 3.231 1.00 0.38 C ATOM 1098 C LEU A 69 -6.097 -1.761 3.827 1.00 0.41 C ATOM 1099 O LEU A 69 -6.686 -2.788 4.161 1.00 0.56 O ATOM 1100 CB LEU A 69 -4.616 -2.746 1.989 1.00 0.48 C ATOM 1101 CG LEU A 69 -5.430 -2.210 0.798 1.00 0.56 C ATOM 1102 CD1 LEU A 69 -4.931 -2.903 -0.482 1.00 1.01 C ATOM 1103 CD2 LEU A 69 -6.922 -2.580 0.842 1.00 1.14 C ATOM 0 H LEU A 69 -3.605 -3.250 4.204 1.00 0.36 H new ATOM 0 HA LEU A 69 -4.546 -0.825 2.898 1.00 0.38 H new ATOM 0 HB2 LEU A 69 -3.568 -2.829 1.702 1.00 0.48 H new ATOM 0 HB3 LEU A 69 -4.959 -3.750 2.237 1.00 0.48 H new ATOM 0 HG LEU A 69 -5.308 -1.127 0.829 1.00 0.56 H new ATOM 0 HD11 LEU A 69 -5.496 -2.536 -1.339 1.00 1.01 H new ATOM 0 HD12 LEU A 69 -3.873 -2.684 -0.625 1.00 1.01 H new ATOM 0 HD13 LEU A 69 -5.070 -3.980 -0.390 1.00 1.01 H new ATOM 0 HD21 LEU A 69 -7.426 -2.165 -0.031 1.00 1.14 H new ATOM 0 HD22 LEU A 69 -7.028 -3.665 0.841 1.00 1.14 H new ATOM 0 HD23 LEU A 69 -7.371 -2.172 1.747 1.00 1.14 H new ATOM 1115 N VAL A 70 -6.577 -0.510 3.940 1.00 0.45 N ATOM 1116 CA VAL A 70 -7.935 -0.221 4.283 1.00 0.56 C ATOM 1117 C VAL A 70 -8.477 0.033 2.918 1.00 0.55 C ATOM 1118 O VAL A 70 -7.978 0.839 2.134 1.00 0.58 O ATOM 1119 CB VAL A 70 -8.031 1.056 5.063 1.00 0.77 C ATOM 1120 CG1 VAL A 70 -9.505 1.486 5.176 1.00 1.23 C ATOM 1121 CG2 VAL A 70 -7.411 0.778 6.442 1.00 0.97 C ATOM 0 H VAL A 70 -6.007 0.322 3.789 1.00 0.45 H new ATOM 0 HA VAL A 70 -8.425 -0.991 4.879 1.00 0.56 H new ATOM 0 HB VAL A 70 -7.500 1.873 4.575 1.00 0.77 H new ATOM 0 HG11 VAL A 70 -9.571 2.414 5.743 1.00 1.23 H new ATOM 0 HG12 VAL A 70 -9.916 1.641 4.179 1.00 1.23 H new ATOM 0 HG13 VAL A 70 -10.073 0.708 5.686 1.00 1.23 H new ATOM 0 HG21 VAL A 70 -7.457 1.681 7.050 1.00 0.97 H new ATOM 0 HG22 VAL A 70 -7.965 -0.021 6.936 1.00 0.97 H new ATOM 0 HG23 VAL A 70 -6.371 0.476 6.319 1.00 0.97 H new ATOM 1131 N LEU A 71 -9.647 -0.551 2.604 1.00 0.73 N ATOM 1132 CA LEU A 71 -10.295 -0.333 1.348 1.00 0.84 C ATOM 1133 C LEU A 71 -11.274 0.776 1.522 1.00 0.85 C ATOM 1134 O LEU A 71 -12.009 0.813 2.508 1.00 1.03 O ATOM 1135 CB LEU A 71 -11.183 -1.545 1.022 1.00 1.26 C ATOM 1136 CG LEU A 71 -11.773 -1.603 -0.398 1.00 1.86 C ATOM 1137 CD1 LEU A 71 -10.752 -2.106 -1.431 1.00 1.95 C ATOM 1138 CD2 LEU A 71 -12.984 -2.544 -0.509 1.00 2.78 C ATOM 0 H LEU A 71 -10.149 -1.182 3.229 1.00 0.73 H new ATOM 0 HA LEU A 71 -9.537 -0.143 0.588 1.00 0.84 H new ATOM 0 HB2 LEU A 71 -10.598 -2.450 1.185 1.00 1.26 H new ATOM 0 HB3 LEU A 71 -12.007 -1.565 1.735 1.00 1.26 H new ATOM 0 HG LEU A 71 -12.070 -0.574 -0.602 1.00 1.86 H new ATOM 0 HD11 LEU A 71 -11.214 -2.130 -2.418 1.00 1.95 H new ATOM 0 HD12 LEU A 71 -9.892 -1.436 -1.449 1.00 1.95 H new ATOM 0 HD13 LEU A 71 -10.424 -3.110 -1.160 1.00 1.95 H new ATOM 0 HD21 LEU A 71 -13.354 -2.541 -1.534 1.00 2.78 H new ATOM 0 HD22 LEU A 71 -12.685 -3.556 -0.234 1.00 2.78 H new ATOM 0 HD23 LEU A 71 -13.772 -2.203 0.162 1.00 2.78 H new ATOM 1150 N ARG A 72 -11.241 1.829 0.686 1.00 0.92 N ATOM 1151 CA ARG A 72 -12.013 3.027 0.806 1.00 1.10 C ATOM 1152 C ARG A 72 -13.247 2.953 -0.025 1.00 1.35 C ATOM 1153 O ARG A 72 -13.238 2.692 -1.226 1.00 1.56 O ATOM 1154 CB ARG A 72 -11.191 4.269 0.421 1.00 1.34 C ATOM 1155 CG ARG A 72 -12.011 5.531 0.148 1.00 1.65 C ATOM 1156 CD ARG A 72 -11.083 6.730 -0.064 1.00 1.99 C ATOM 1157 NE ARG A 72 -11.867 7.989 0.077 1.00 2.54 N ATOM 1158 CZ ARG A 72 -11.562 9.149 -0.573 1.00 2.98 C ATOM 1159 NH1 ARG A 72 -10.343 9.390 -1.140 1.00 2.89 N ATOM 1160 NH2 ARG A 72 -12.400 10.226 -0.557 1.00 3.75 N ATOM 0 H ARG A 72 -10.631 1.843 -0.132 1.00 0.92 H new ATOM 0 HA ARG A 72 -12.301 3.121 1.853 1.00 1.10 H new ATOM 0 HB2 ARG A 72 -10.484 4.480 1.223 1.00 1.34 H new ATOM 0 HB3 ARG A 72 -10.605 4.036 -0.468 1.00 1.34 H new ATOM 0 HG2 ARG A 72 -12.635 5.384 -0.734 1.00 1.65 H new ATOM 0 HG3 ARG A 72 -12.682 5.725 0.984 1.00 1.65 H new ATOM 0 HD2 ARG A 72 -10.272 6.710 0.663 1.00 1.99 H new ATOM 0 HD3 ARG A 72 -10.626 6.681 -1.052 1.00 1.99 H new ATOM 0 HE ARG A 72 -12.678 7.983 0.695 1.00 2.54 H new ATOM 0 HH11 ARG A 72 -9.608 8.684 -1.089 1.00 2.89 H new ATOM 0 HH12 ARG A 72 -10.167 10.276 -1.615 1.00 2.89 H new ATOM 0 HH21 ARG A 72 -13.283 10.178 -0.049 1.00 3.75 H new ATOM 0 HH22 ARG A 72 -12.143 11.079 -1.053 1.00 3.75 H new ATOM 1174 N LEU A 73 -14.399 3.153 0.642 1.00 1.54 N ATOM 1175 CA LEU A 73 -15.625 3.298 -0.078 1.00 1.93 C ATOM 1176 C LEU A 73 -15.968 4.743 -0.199 1.00 2.13 C ATOM 1177 O LEU A 73 -15.900 5.358 -1.262 1.00 2.57 O ATOM 1178 CB LEU A 73 -16.716 2.526 0.680 1.00 2.23 C ATOM 1179 CG LEU A 73 -18.109 2.425 0.037 1.00 2.50 C ATOM 1180 CD1 LEU A 73 -18.090 1.814 -1.373 1.00 2.79 C ATOM 1181 CD2 LEU A 73 -19.025 1.654 1.003 1.00 3.14 C ATOM 0 H LEU A 73 -14.481 3.213 1.657 1.00 1.54 H new ATOM 0 HA LEU A 73 -15.534 2.895 -1.087 1.00 1.93 H new ATOM 0 HB2 LEU A 73 -16.352 1.513 0.848 1.00 2.23 H new ATOM 0 HB3 LEU A 73 -16.833 2.989 1.660 1.00 2.23 H new ATOM 0 HG LEU A 73 -18.499 3.431 -0.118 1.00 2.50 H new ATOM 0 HD11 LEU A 73 -19.106 1.773 -1.766 1.00 2.79 H new ATOM 0 HD12 LEU A 73 -17.472 2.429 -2.028 1.00 2.79 H new ATOM 0 HD13 LEU A 73 -17.678 0.806 -1.327 1.00 2.79 H new ATOM 0 HD21 LEU A 73 -20.021 1.568 0.569 1.00 3.14 H new ATOM 0 HD22 LEU A 73 -18.617 0.658 1.174 1.00 3.14 H new ATOM 0 HD23 LEU A 73 -19.087 2.189 1.951 1.00 3.14 H new ATOM 1193 N ARG A 74 -16.318 5.410 0.915 1.00 2.32 N ATOM 1194 CA ARG A 74 -16.565 6.818 0.888 1.00 2.55 C ATOM 1195 C ARG A 74 -15.405 7.546 1.475 1.00 2.58 C ATOM 1196 O ARG A 74 -14.548 8.104 0.791 1.00 3.08 O ATOM 1197 CB ARG A 74 -17.796 7.048 1.781 1.00 3.29 C ATOM 1198 CG ARG A 74 -18.441 8.430 1.667 1.00 4.01 C ATOM 1199 CD ARG A 74 -19.890 8.522 2.149 1.00 4.67 C ATOM 1200 NE ARG A 74 -20.655 7.449 1.455 1.00 5.36 N ATOM 1201 CZ ARG A 74 -21.185 6.407 2.159 1.00 6.04 C ATOM 1202 NH1 ARG A 74 -21.000 6.305 3.508 1.00 6.20 N ATOM 1203 NH2 ARG A 74 -21.869 5.410 1.527 1.00 6.80 N ATOM 0 H ARG A 74 -16.430 4.976 1.831 1.00 2.32 H new ATOM 0 HA ARG A 74 -16.720 7.173 -0.131 1.00 2.55 H new ATOM 0 HB2 ARG A 74 -18.546 6.295 1.538 1.00 3.29 H new ATOM 0 HB3 ARG A 74 -17.506 6.886 2.819 1.00 3.29 H new ATOM 0 HG2 ARG A 74 -17.841 9.140 2.237 1.00 4.01 H new ATOM 0 HG3 ARG A 74 -18.403 8.745 0.624 1.00 4.01 H new ATOM 0 HD2 ARG A 74 -19.944 8.395 3.230 1.00 4.67 H new ATOM 0 HD3 ARG A 74 -20.309 9.502 1.921 1.00 4.67 H new ATOM 0 HE ARG A 74 -20.784 7.493 0.444 1.00 5.36 H new ATOM 0 HH11 ARG A 74 -20.459 7.014 4.004 1.00 6.20 H new ATOM 0 HH12 ARG A 74 -21.403 5.520 4.020 1.00 6.20 H new ATOM 0 HH21 ARG A 74 -21.990 5.437 0.515 1.00 6.80 H new ATOM 0 HH22 ARG A 74 -22.259 4.638 2.067 1.00 6.80 H new ATOM 1217 N GLY A 75 -15.250 7.697 2.802 1.00 2.73 N ATOM 1218 CA GLY A 75 -14.308 8.615 3.363 1.00 3.22 C ATOM 1219 C GLY A 75 -14.129 8.361 4.821 1.00 3.16 C ATOM 1220 O GLY A 75 -13.992 9.364 5.520 1.00 3.57 O ATOM 0 H GLY A 75 -15.786 7.175 3.496 1.00 2.73 H new ATOM 0 HA2 GLY A 75 -13.350 8.519 2.852 1.00 3.22 H new ATOM 0 HA3 GLY A 75 -14.652 9.638 3.206 1.00 3.22 H new ATOM 1224 N GLY A 76 -14.112 7.104 5.299 1.00 3.14 N ATOM 1225 CA GLY A 76 -14.040 6.772 6.688 1.00 3.37 C ATOM 1226 C GLY A 76 -13.383 5.403 6.796 1.00 3.48 C ATOM 1227 O GLY A 76 -12.995 4.796 5.762 1.00 3.87 O ATOM 1228 OXT GLY A 76 -13.136 4.935 7.940 1.00 3.70 O ATOM 0 H GLY A 76 -14.150 6.285 4.692 1.00 3.14 H new ATOM 0 HA2 GLY A 76 -13.462 7.519 7.232 1.00 3.37 H new ATOM 0 HA3 GLY A 76 -15.036 6.756 7.131 1.00 3.37 H new TER 1232 GLY A 76