USER MOD reduce.3.24.130724 H: found=0, std=0, add=587, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 586 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 55 THR OG1 : rot -57:sc= 1.27 USER MOD Set 1.2: A 57 SER OG : rot -78:sc= 0.731 USER MOD Set 2.1: A 7 THR OG1 : rot 106:sc= 0.0876 USER MOD Set 2.2: A 9 THR OG1 : rot 180:sc= 0.0913 USER MOD Single : A 1 MET CE :methyl -167:sc= 0 (180deg=-0.113) USER MOD Single : A 1 MET N :NH3+ -165:sc= 2.37 (180deg=2.15) USER MOD Single : A 2 GLN : amide:sc= 0 K(o=0,f=-0.5) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -170:sc= 1.22 (180deg=0.901) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot -63:sc= 0.517 USER MOD Single : A 20 SER OG : rot 180:sc= 0.0665 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0108 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=-0.076) USER MOD Single : A 27 LYS NZ :NH3+ -156:sc= 1.14 (180deg=-0.224!) USER MOD Single : A 29 LYS NZ :NH3+ 147:sc= 1.27 (180deg=0.822) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=-0.4) USER MOD Single : A 33 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.061) USER MOD Single : A 40 GLN : amide:sc= -0.246 K(o=-0.25,f=-1.2) USER MOD Single : A 41 GLN : amide:sc= -0.0695 K(o=-0.069,f=-2) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.318 X(o=-0.32,f=-0.065) USER MOD Single : A 59 TYR OH : rot 30:sc= 0.263 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+ 150:sc= 1.16 (180deg=-0.77) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.549 -7.227 -4.711 1.00 9.67 N ATOM 2 CA MET A 1 11.439 -7.141 -3.223 1.00 10.38 C ATOM 3 C MET A 1 10.011 -7.450 -2.687 1.00 9.62 C ATOM 4 O MET A 1 9.035 -6.848 -3.099 1.00 9.62 O ATOM 5 CB MET A 1 11.938 -5.784 -2.715 1.00 13.77 C ATOM 6 CG MET A 1 11.801 -5.527 -1.237 1.00 16.29 C ATOM 7 SD MET A 1 12.399 -3.855 -0.765 1.00 17.17 S ATOM 8 CE MET A 1 10.898 -2.939 -1.064 1.00 16.11 C ATOM 0 H1 MET A 1 12.552 -7.264 -4.983 1.00 9.67 H new ATOM 0 H2 MET A 1 11.067 -8.086 -5.046 1.00 9.67 H new ATOM 0 H3 MET A 1 11.104 -6.391 -5.141 1.00 9.67 H new ATOM 0 HA MET A 1 12.084 -7.924 -2.825 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.990 -5.686 -2.982 1.00 13.77 H new ATOM 0 HB3 MET A 1 11.399 -5.001 -3.249 1.00 13.77 H new ATOM 0 HG2 MET A 1 10.756 -5.632 -0.947 1.00 16.29 H new ATOM 0 HG3 MET A 1 12.362 -6.281 -0.685 1.00 16.29 H new ATOM 0 HE1 MET A 1 11.116 -1.871 -1.058 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.488 -3.220 -2.034 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.172 -3.166 -0.283 1.00 16.11 H new ATOM 20 N GLN A 2 9.923 -8.492 -1.826 1.00 9.27 N ATOM 21 CA GLN A 2 8.716 -8.870 -1.143 1.00 9.07 C ATOM 22 C GLN A 2 8.345 -7.838 -0.143 1.00 8.72 C ATOM 23 O GLN A 2 9.222 -7.324 0.599 1.00 8.22 O ATOM 24 CB GLN A 2 8.855 -10.153 -0.329 1.00 14.46 C ATOM 25 CG GLN A 2 8.726 -11.365 -1.180 1.00 17.01 C ATOM 26 CD GLN A 2 8.990 -12.564 -0.295 1.00 20.10 C ATOM 27 OE1 GLN A 2 8.460 -12.651 0.826 1.00 21.89 O ATOM 28 NE2 GLN A 2 9.858 -13.465 -0.818 1.00 19.49 N ATOM 0 H GLN A 2 10.718 -9.089 -1.599 1.00 9.27 H new ATOM 0 HA GLN A 2 7.979 -8.997 -1.936 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.823 -10.162 0.172 1.00 14.46 H new ATOM 0 HB3 GLN A 2 8.093 -10.173 0.450 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.730 -11.423 -1.619 1.00 17.01 H new ATOM 0 HG3 GLN A 2 9.437 -11.333 -2.006 1.00 17.01 H new ATOM 0 HE21 GLN A 2 10.248 -13.317 -1.749 1.00 19.49 H new ATOM 0 HE22 GLN A 2 10.121 -14.291 -0.281 1.00 19.49 H new ATOM 37 N ILE A 3 7.013 -7.511 0.003 1.00 5.87 N ATOM 38 CA ILE A 3 6.488 -6.670 1.055 1.00 5.07 C ATOM 39 C ILE A 3 5.161 -7.359 1.429 1.00 4.01 C ATOM 40 O ILE A 3 4.526 -8.116 0.677 1.00 4.61 O ATOM 41 CB ILE A 3 6.339 -5.174 0.654 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.226 -4.913 -0.389 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.720 -4.544 0.284 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.836 -3.442 -0.556 1.00 10.83 C ATOM 0 H ILE A 3 6.293 -7.848 -0.636 1.00 5.87 H new ATOM 0 HA ILE A 3 7.167 -6.593 1.904 1.00 5.07 H new ATOM 0 HB ILE A 3 5.986 -4.646 1.540 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.554 -5.299 -1.354 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.340 -5.479 -0.103 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.581 -3.499 0.009 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.390 -4.607 1.141 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.154 -5.086 -0.556 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.050 -3.357 -1.307 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.473 -3.052 0.395 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.706 -2.869 -0.875 1.00 10.83 H new ATOM 56 N PHE A 4 4.648 -6.922 2.635 1.00 4.55 N ATOM 57 CA PHE A 4 3.395 -7.405 3.107 1.00 4.68 C ATOM 58 C PHE A 4 2.425 -6.292 3.270 1.00 5.30 C ATOM 59 O PHE A 4 2.701 -5.259 3.882 1.00 5.58 O ATOM 60 CB PHE A 4 3.481 -8.225 4.408 1.00 4.83 C ATOM 61 CG PHE A 4 4.536 -9.322 4.261 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.485 -10.281 3.263 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.650 -9.214 5.136 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.497 -11.237 3.199 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.733 -10.146 5.022 1.00 10.61 C ATOM 66 CZ PHE A 4 6.552 -11.171 4.139 1.00 8.90 C ATOM 0 H PHE A 4 5.109 -6.251 3.249 1.00 4.55 H new ATOM 0 HA PHE A 4 3.045 -8.093 2.337 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.736 -7.573 5.243 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.511 -8.668 4.634 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.676 -10.288 2.548 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.681 -8.434 5.883 1.00 8.34 H new ATOM 0 HE1 PHE A 4 5.476 -12.012 2.447 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.639 -10.043 5.601 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.261 -11.985 4.159 1.00 8.90 H new ATOM 76 N VAL A 5 1.195 -6.508 2.776 1.00 4.44 N ATOM 77 CA VAL A 5 0.085 -5.595 3.031 1.00 3.87 C ATOM 78 C VAL A 5 -0.986 -6.291 3.874 1.00 4.93 C ATOM 79 O VAL A 5 -1.244 -7.487 3.693 1.00 6.84 O ATOM 80 CB VAL A 5 -0.353 -4.899 1.773 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.730 -4.273 1.931 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.666 -3.813 1.370 1.00 9.13 C ATOM 0 H VAL A 5 0.951 -7.311 2.197 1.00 4.44 H new ATOM 0 HA VAL A 5 0.398 -4.758 3.656 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.407 -5.653 0.988 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -2.014 -3.779 1.002 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.458 -5.050 2.166 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.707 -3.541 2.739 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.331 -3.321 0.457 1.00 9.13 H new ATOM 0 HG22 VAL A 5 0.749 -3.077 2.170 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.639 -4.273 1.198 1.00 9.13 H new ATOM 92 N LYS A 6 -1.583 -5.687 4.878 1.00 6.04 N ATOM 93 CA LYS A 6 -2.436 -6.202 5.917 1.00 6.12 C ATOM 94 C LYS A 6 -3.620 -5.365 6.179 1.00 6.57 C ATOM 95 O LYS A 6 -3.522 -4.204 6.513 1.00 5.76 O ATOM 96 CB LYS A 6 -1.756 -6.410 7.309 1.00 7.45 C ATOM 97 CG LYS A 6 -0.602 -7.465 7.360 1.00 11.12 C ATOM 98 CD LYS A 6 -0.067 -7.605 8.771 1.00 14.54 C ATOM 99 CE LYS A 6 -0.902 -8.420 9.700 1.00 18.84 C ATOM 100 NZ LYS A 6 -0.248 -8.512 11.027 1.00 20.55 N ATOM 0 H LYS A 6 -1.460 -4.681 4.996 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.709 -7.169 5.494 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.360 -5.451 7.644 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.523 -6.705 8.025 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -0.968 -8.429 7.007 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.202 -7.164 6.689 1.00 11.12 H new ATOM 0 HD2 LYS A 6 0.927 -8.049 8.721 1.00 14.54 H new ATOM 0 HD3 LYS A 6 0.050 -6.608 9.196 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -1.889 -7.970 9.803 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -1.048 -9.419 9.288 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -0.838 -9.082 11.666 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 0.684 -8.961 10.924 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.131 -7.558 11.423 1.00 20.55 H new ATOM 114 N THR A 7 -4.816 -5.863 6.060 1.00 7.41 N ATOM 115 CA THR A 7 -6.071 -5.194 6.232 1.00 7.48 C ATOM 116 C THR A 7 -6.662 -5.469 7.578 1.00 8.75 C ATOM 117 O THR A 7 -6.356 -6.494 8.158 1.00 8.58 O ATOM 118 CB THR A 7 -7.107 -5.478 5.150 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.838 -6.722 5.399 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.404 -5.624 3.808 1.00 9.17 C ATOM 0 H THR A 7 -4.949 -6.844 5.816 1.00 7.41 H new ATOM 0 HA THR A 7 -5.820 -4.137 6.143 1.00 7.48 H new ATOM 0 HB THR A 7 -7.811 -4.646 5.152 1.00 9.61 H new ATOM 0 HG1 THR A 7 -8.746 -6.513 5.702 1.00 11.78 H new ATOM 0 HG21 THR A 7 -7.141 -5.827 3.031 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.874 -4.701 3.573 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.693 -6.448 3.858 1.00 9.17 H new ATOM 128 N LEU A 8 -7.490 -4.547 8.091 1.00 9.84 N ATOM 129 CA LEU A 8 -7.883 -4.438 9.474 1.00 14.15 C ATOM 130 C LEU A 8 -9.118 -5.282 9.709 1.00 17.37 C ATOM 131 O LEU A 8 -9.749 -5.324 10.745 1.00 17.01 O ATOM 132 CB LEU A 8 -8.212 -2.938 9.722 1.00 16.63 C ATOM 133 CG LEU A 8 -7.058 -2.028 9.423 1.00 18.88 C ATOM 134 CD1 LEU A 8 -7.402 -0.541 9.782 1.00 19.31 C ATOM 135 CD2 LEU A 8 -5.761 -2.418 10.159 1.00 18.59 C ATOM 0 H LEU A 8 -7.917 -3.827 7.509 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.097 -4.783 10.146 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -9.063 -2.651 9.104 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -8.513 -2.805 10.761 1.00 16.63 H new ATOM 0 HG LEU A 8 -6.884 -2.133 8.352 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -6.547 0.095 9.555 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -8.262 -0.215 9.197 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -7.636 -0.468 10.844 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -4.969 -1.717 9.896 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -5.930 -2.387 11.235 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -5.466 -3.426 9.867 1.00 18.59 H new ATOM 147 N THR A 9 -9.504 -6.014 8.692 1.00 18.33 N ATOM 148 CA THR A 9 -10.554 -7.095 8.689 1.00 19.24 C ATOM 149 C THR A 9 -9.948 -8.446 8.654 1.00 19.48 C ATOM 150 O THR A 9 -10.645 -9.424 8.921 1.00 23.14 O ATOM 151 CB THR A 9 -11.559 -6.940 7.565 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.872 -6.715 6.357 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.415 -5.716 7.853 1.00 19.70 C ATOM 0 H THR A 9 -9.088 -5.890 7.769 1.00 18.33 H new ATOM 0 HA THR A 9 -11.098 -6.981 9.627 1.00 19.24 H new ATOM 0 HB THR A 9 -12.172 -7.838 7.489 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.518 -6.616 5.627 1.00 20.24 H new ATOM 0 HG21 THR A 9 -13.146 -5.587 7.054 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.934 -5.850 8.802 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.779 -4.832 7.909 1.00 19.70 H new ATOM 161 N GLY A 10 -8.619 -8.488 8.527 1.00 19.43 N ATOM 162 CA GLY A 10 -7.822 -9.672 8.774 1.00 18.74 C ATOM 163 C GLY A 10 -7.198 -10.364 7.553 1.00 17.62 C ATOM 164 O GLY A 10 -6.735 -11.489 7.626 1.00 19.74 O ATOM 0 H GLY A 10 -8.065 -7.680 8.244 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -7.017 -9.401 9.457 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -8.448 -10.399 9.291 1.00 18.74 H new ATOM 168 N LYS A 11 -7.139 -9.610 6.421 1.00 13.56 N ATOM 169 CA LYS A 11 -6.549 -10.103 5.187 1.00 11.91 C ATOM 170 C LYS A 11 -5.146 -9.686 5.071 1.00 10.18 C ATOM 171 O LYS A 11 -4.869 -8.511 5.293 1.00 9.10 O ATOM 172 CB LYS A 11 -7.196 -9.557 3.947 1.00 13.43 C ATOM 173 CG LYS A 11 -6.783 -10.126 2.597 1.00 16.69 C ATOM 174 CD LYS A 11 -7.108 -11.623 2.428 1.00 17.92 C ATOM 175 CE LYS A 11 -6.958 -12.189 0.991 1.00 20.81 C ATOM 176 NZ LYS A 11 -8.138 -12.034 0.138 1.00 21.93 N ATOM 0 H LYS A 11 -7.500 -8.658 6.358 1.00 13.56 H new ATOM 0 HA LYS A 11 -6.679 -11.183 5.248 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -8.273 -9.694 4.048 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -7.012 -8.483 3.923 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -7.283 -9.564 1.808 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -5.711 -9.979 2.464 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -6.459 -12.194 3.092 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -8.132 -11.793 2.760 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -6.113 -11.697 0.509 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -6.714 -13.249 1.058 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -8.010 -12.584 -0.735 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -8.979 -12.377 0.644 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -8.264 -11.030 -0.101 1.00 21.93 H new ATOM 190 N THR A 12 -4.191 -10.606 4.881 1.00 9.63 N ATOM 191 CA THR A 12 -2.761 -10.406 4.624 1.00 9.85 C ATOM 192 C THR A 12 -2.484 -10.879 3.199 1.00 11.66 C ATOM 193 O THR A 12 -3.058 -11.865 2.695 1.00 12.33 O ATOM 194 CB THR A 12 -1.971 -11.358 5.535 1.00 10.85 C ATOM 195 OG1 THR A 12 -2.293 -11.024 6.865 1.00 10.91 O ATOM 196 CG2 THR A 12 -0.384 -11.068 5.486 1.00 9.63 C ATOM 0 H THR A 12 -4.422 -11.599 4.906 1.00 9.63 H new ATOM 0 HA THR A 12 -2.488 -9.363 4.786 1.00 9.85 H new ATOM 0 HB THR A 12 -2.207 -12.375 5.220 1.00 10.85 H new ATOM 0 HG1 THR A 12 -1.807 -11.614 7.478 1.00 10.91 H new ATOM 0 HG21 THR A 12 0.134 -11.765 6.145 1.00 9.63 H new ATOM 0 HG22 THR A 12 -0.022 -11.196 4.466 1.00 9.63 H new ATOM 0 HG23 THR A 12 -0.190 -10.047 5.814 1.00 9.63 H new ATOM 204 N ILE A 13 -1.601 -10.144 2.449 1.00 10.42 N ATOM 205 CA ILE A 13 -1.176 -10.423 1.120 1.00 11.84 C ATOM 206 C ILE A 13 0.310 -10.106 0.986 1.00 10.55 C ATOM 207 O ILE A 13 0.807 -9.154 1.589 1.00 11.92 O ATOM 208 CB ILE A 13 -1.937 -9.663 0.042 1.00 14.86 C ATOM 209 CG1 ILE A 13 -2.060 -8.145 0.374 1.00 14.87 C ATOM 210 CG2 ILE A 13 -3.345 -10.394 -0.053 1.00 17.08 C ATOM 211 CD1 ILE A 13 -2.947 -7.358 -0.620 1.00 16.46 C ATOM 0 H ILE A 13 -1.166 -9.299 2.819 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.382 -11.481 0.958 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.419 -9.679 -0.917 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -2.469 -8.034 1.378 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -1.064 -7.703 0.386 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -3.958 -9.906 -0.811 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -3.195 -11.439 -0.325 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -3.849 -10.339 0.912 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -2.984 -6.310 -0.323 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -2.527 -7.436 -1.623 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -3.955 -7.773 -0.615 1.00 16.46 H new ATOM 223 N THR A 14 1.020 -10.940 0.156 1.00 9.39 N ATOM 224 CA THR A 14 2.448 -10.677 -0.194 1.00 9.63 C ATOM 225 C THR A 14 2.494 -10.075 -1.611 1.00 11.20 C ATOM 226 O THR A 14 1.972 -10.632 -2.546 1.00 11.63 O ATOM 227 CB THR A 14 3.299 -11.963 -0.148 1.00 10.38 C ATOM 228 OG1 THR A 14 3.287 -12.679 1.112 1.00 16.30 O ATOM 229 CG2 THR A 14 4.779 -11.613 -0.427 1.00 11.66 C ATOM 0 H THR A 14 0.631 -11.781 -0.272 1.00 9.39 H new ATOM 0 HA THR A 14 2.866 -9.986 0.538 1.00 9.63 H new ATOM 0 HB THR A 14 2.846 -12.609 -0.900 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.675 -12.114 1.813 1.00 16.30 H new ATOM 0 HG21 THR A 14 5.380 -12.522 -0.394 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.865 -11.156 -1.413 1.00 11.66 H new ATOM 0 HG23 THR A 14 5.136 -10.914 0.329 1.00 11.66 H new ATOM 237 N LEU A 15 3.103 -8.870 -1.687 1.00 8.29 N ATOM 238 CA LEU A 15 3.149 -8.107 -2.933 1.00 9.03 C ATOM 239 C LEU A 15 4.588 -8.049 -3.283 1.00 8.59 C ATOM 240 O LEU A 15 5.510 -7.797 -2.483 1.00 7.79 O ATOM 241 CB LEU A 15 2.584 -6.652 -2.797 1.00 11.08 C ATOM 242 CG LEU A 15 1.107 -6.670 -2.404 1.00 15.79 C ATOM 243 CD1 LEU A 15 0.657 -5.249 -2.002 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.187 -7.337 -3.446 1.00 15.27 C ATOM 0 H LEU A 15 3.564 -8.416 -0.899 1.00 8.29 H new ATOM 0 HA LEU A 15 2.527 -8.586 -3.689 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.156 -6.105 -2.048 1.00 11.08 H new ATOM 0 HB3 LEU A 15 2.706 -6.121 -3.741 1.00 11.08 H new ATOM 0 HG LEU A 15 1.006 -7.317 -1.533 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.396 -5.266 -1.723 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.251 -4.905 -1.156 1.00 15.88 H new ATOM 0 HD13 LEU A 15 0.798 -4.571 -2.844 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.844 -7.309 -3.092 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.261 -6.801 -4.392 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.493 -8.373 -3.591 1.00 15.27 H new ATOM 256 N GLU A 16 4.917 -8.478 -4.538 1.00 11.04 N ATOM 257 CA GLU A 16 6.248 -8.391 -5.070 1.00 11.50 C ATOM 258 C GLU A 16 6.449 -7.040 -5.726 1.00 10.13 C ATOM 259 O GLU A 16 5.669 -6.704 -6.671 1.00 9.83 O ATOM 260 CB GLU A 16 6.623 -9.476 -6.212 1.00 17.22 C ATOM 261 CG GLU A 16 8.087 -9.458 -6.597 1.00 23.33 C ATOM 262 CD GLU A 16 8.966 -10.068 -5.502 1.00 26.99 C ATOM 263 OE1 GLU A 16 8.481 -11.036 -4.821 1.00 28.86 O ATOM 264 OE2 GLU A 16 10.147 -9.647 -5.202 1.00 28.90 O ATOM 0 H GLU A 16 4.242 -8.889 -5.183 1.00 11.04 H new ATOM 0 HA GLU A 16 6.883 -8.573 -4.203 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.360 -10.472 -5.857 1.00 17.22 H new ATOM 0 HB3 GLU A 16 6.019 -9.284 -7.099 1.00 17.22 H new ATOM 0 HG2 GLU A 16 8.226 -10.011 -7.526 1.00 23.33 H new ATOM 0 HG3 GLU A 16 8.401 -8.432 -6.787 1.00 23.33 H new ATOM 271 N VAL A 17 7.404 -6.247 -5.251 1.00 8.99 N ATOM 272 CA VAL A 17 7.518 -4.875 -5.682 1.00 8.85 C ATOM 273 C VAL A 17 8.973 -4.491 -5.914 1.00 8.04 C ATOM 274 O VAL A 17 9.956 -5.129 -5.553 1.00 8.99 O ATOM 275 CB VAL A 17 6.895 -3.858 -4.682 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.397 -4.095 -4.516 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.610 -4.016 -3.340 1.00 10.54 C ATOM 0 H VAL A 17 8.105 -6.538 -4.569 1.00 8.99 H new ATOM 0 HA VAL A 17 6.955 -4.821 -6.614 1.00 8.85 H new ATOM 0 HB VAL A 17 7.021 -2.845 -5.064 1.00 9.78 H new ATOM 0 HG11 VAL A 17 4.990 -3.370 -3.812 1.00 12.05 H new ATOM 0 HG12 VAL A 17 4.902 -3.982 -5.480 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.228 -5.103 -4.137 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.191 -3.313 -2.620 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.476 -5.034 -2.974 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.673 -3.814 -3.468 1.00 10.54 H new ATOM 287 N GLU A 18 9.118 -3.338 -6.582 1.00 7.29 N ATOM 288 CA GLU A 18 10.334 -2.764 -6.876 1.00 7.08 C ATOM 289 C GLU A 18 10.418 -1.414 -6.235 1.00 6.45 C ATOM 290 O GLU A 18 9.438 -0.694 -6.073 1.00 5.28 O ATOM 291 CB GLU A 18 10.502 -2.587 -8.463 1.00 10.28 C ATOM 292 CG GLU A 18 10.920 -3.834 -9.181 1.00 12.65 C ATOM 293 CD GLU A 18 12.292 -4.369 -8.737 1.00 14.15 C ATOM 294 OE1 GLU A 18 13.323 -3.588 -8.939 1.00 14.33 O ATOM 295 OE2 GLU A 18 12.453 -5.511 -8.253 1.00 18.17 O ATOM 0 H GLU A 18 8.324 -2.797 -6.925 1.00 7.29 H new ATOM 0 HA GLU A 18 11.123 -3.414 -6.498 1.00 7.08 H new ATOM 0 HB2 GLU A 18 9.556 -2.241 -8.880 1.00 10.28 H new ATOM 0 HB3 GLU A 18 11.239 -1.807 -8.654 1.00 10.28 H new ATOM 0 HG2 GLU A 18 10.168 -4.606 -9.018 1.00 12.65 H new ATOM 0 HG3 GLU A 18 10.946 -3.635 -10.252 1.00 12.65 H new ATOM 302 N PRO A 19 11.594 -0.948 -5.785 1.00 7.24 N ATOM 303 CA PRO A 19 11.722 0.171 -4.872 1.00 7.07 C ATOM 304 C PRO A 19 11.318 1.485 -5.521 1.00 6.65 C ATOM 305 O PRO A 19 11.049 2.492 -4.804 1.00 6.37 O ATOM 306 CB PRO A 19 13.194 0.201 -4.512 1.00 7.61 C ATOM 307 CG PRO A 19 13.845 -0.503 -5.615 1.00 8.16 C ATOM 308 CD PRO A 19 12.856 -1.472 -6.173 1.00 7.49 C ATOM 0 HA PRO A 19 11.070 0.052 -4.007 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.561 1.223 -4.420 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.381 -0.292 -3.558 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.167 0.201 -6.382 1.00 8.16 H new ATOM 0 HG3 PRO A 19 14.737 -1.023 -5.265 1.00 8.16 H new ATOM 0 HD2 PRO A 19 12.940 -1.546 -7.257 1.00 7.49 H new ATOM 0 HD3 PRO A 19 13.011 -2.474 -5.772 1.00 7.49 H new ATOM 316 N SER A 20 11.311 1.567 -6.882 1.00 6.80 N ATOM 317 CA SER A 20 11.076 2.753 -7.719 1.00 6.28 C ATOM 318 C SER A 20 9.612 2.835 -8.210 1.00 8.45 C ATOM 319 O SER A 20 9.233 3.649 -9.071 1.00 7.26 O ATOM 320 CB SER A 20 12.077 2.688 -8.917 1.00 8.57 C ATOM 321 OG SER A 20 12.151 1.385 -9.366 1.00 11.13 O ATOM 0 H SER A 20 11.483 0.739 -7.453 1.00 6.80 H new ATOM 0 HA SER A 20 11.242 3.657 -7.133 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.746 3.346 -9.721 1.00 8.57 H new ATOM 0 HB3 SER A 20 13.062 3.036 -8.605 1.00 8.57 H new ATOM 0 HG SER A 20 12.776 1.334 -10.119 1.00 11.13 H new ATOM 327 N ASP A 21 8.809 1.855 -7.740 1.00 7.50 N ATOM 328 CA ASP A 21 7.369 1.834 -7.912 1.00 7.70 C ATOM 329 C ASP A 21 6.670 2.892 -7.093 1.00 7.08 C ATOM 330 O ASP A 21 6.979 3.023 -5.914 1.00 8.11 O ATOM 331 CB ASP A 21 6.796 0.387 -7.525 1.00 11.00 C ATOM 332 CG ASP A 21 7.140 -0.792 -8.445 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.600 -0.634 -9.597 1.00 14.36 O ATOM 334 OD2 ASP A 21 6.947 -1.952 -7.931 1.00 18.03 O ATOM 0 H ASP A 21 9.165 1.050 -7.224 1.00 7.50 H new ATOM 0 HA ASP A 21 7.168 2.051 -8.961 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.151 0.144 -6.523 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.710 0.462 -7.469 1.00 11.00 H new ATOM 339 N THR A 22 5.672 3.583 -7.724 1.00 5.37 N ATOM 340 CA THR A 22 4.714 4.450 -7.029 1.00 6.01 C ATOM 341 C THR A 22 3.818 3.692 -6.057 1.00 8.01 C ATOM 342 O THR A 22 3.432 2.547 -6.322 1.00 8.11 O ATOM 343 CB THR A 22 3.902 5.394 -7.855 1.00 8.92 C ATOM 344 OG1 THR A 22 3.293 4.665 -8.873 1.00 10.22 O ATOM 345 CG2 THR A 22 4.801 6.517 -8.533 1.00 9.65 C ATOM 0 H THR A 22 5.524 3.543 -8.732 1.00 5.37 H new ATOM 0 HA THR A 22 5.394 5.099 -6.477 1.00 6.01 H new ATOM 0 HB THR A 22 3.177 5.879 -7.202 1.00 8.92 H new ATOM 0 HG1 THR A 22 2.753 5.266 -9.427 1.00 10.22 H new ATOM 0 HG21 THR A 22 4.170 7.181 -9.124 1.00 9.65 H new ATOM 0 HG22 THR A 22 5.309 7.093 -7.759 1.00 9.65 H new ATOM 0 HG23 THR A 22 5.541 6.048 -9.181 1.00 9.65 H new ATOM 353 N ILE A 23 3.386 4.368 -4.948 1.00 8.32 N ATOM 354 CA ILE A 23 2.463 3.822 -3.937 1.00 9.92 C ATOM 355 C ILE A 23 1.147 3.561 -4.721 1.00 10.01 C ATOM 356 O ILE A 23 0.511 2.552 -4.434 1.00 8.71 O ATOM 357 CB ILE A 23 2.237 4.747 -2.772 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.608 5.139 -2.104 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.287 4.026 -1.787 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.442 3.960 -1.603 1.00 12.30 C ATOM 0 H ILE A 23 3.682 5.322 -4.741 1.00 8.32 H new ATOM 0 HA ILE A 23 2.872 2.922 -3.478 1.00 9.92 H new ATOM 0 HB ILE A 23 1.780 5.682 -3.094 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.199 5.702 -2.826 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.409 5.806 -1.265 1.00 11.38 H new ATOM 0 HG21 ILE A 23 1.099 4.668 -0.926 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.344 3.805 -2.287 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.747 3.096 -1.452 1.00 10.90 H new ATOM 0 HD11 ILE A 23 5.366 4.330 -1.160 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.876 3.407 -0.853 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.679 3.301 -2.438 1.00 12.30 H new ATOM 372 N GLU A 24 0.746 4.375 -5.747 1.00 9.54 N ATOM 373 CA GLU A 24 -0.354 4.018 -6.565 1.00 11.81 C ATOM 374 C GLU A 24 -0.146 2.757 -7.427 1.00 11.14 C ATOM 375 O GLU A 24 -1.094 2.001 -7.670 1.00 10.62 O ATOM 376 CB GLU A 24 -0.750 5.151 -7.526 1.00 19.24 C ATOM 377 CG GLU A 24 -1.978 4.913 -8.434 1.00 27.76 C ATOM 378 CD GLU A 24 -2.290 6.218 -9.247 1.00 32.92 C ATOM 379 OE1 GLU A 24 -2.886 7.128 -8.677 1.00 34.80 O ATOM 380 OE2 GLU A 24 -2.049 6.221 -10.482 1.00 36.51 O ATOM 0 H GLU A 24 1.190 5.261 -5.988 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.139 3.813 -5.837 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.937 6.046 -6.933 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.106 5.366 -8.166 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -1.784 4.085 -9.116 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.841 4.633 -7.830 1.00 27.76 H new ATOM 387 N ASN A 25 1.076 2.506 -7.931 1.00 9.43 N ATOM 388 CA ASN A 25 1.410 1.322 -8.707 1.00 10.96 C ATOM 389 C ASN A 25 1.296 0.081 -7.798 1.00 9.68 C ATOM 390 O ASN A 25 0.758 -0.924 -8.240 1.00 9.33 O ATOM 391 CB ASN A 25 2.837 1.435 -9.354 1.00 16.78 C ATOM 392 CG ASN A 25 3.220 0.274 -10.206 1.00 22.31 C ATOM 393 OD1 ASN A 25 4.082 -0.516 -9.810 1.00 25.66 O ATOM 394 ND2 ASN A 25 2.701 0.161 -11.427 1.00 24.70 N ATOM 0 H ASN A 25 1.866 3.139 -7.802 1.00 9.43 H new ATOM 0 HA ASN A 25 0.706 1.227 -9.534 1.00 10.96 H new ATOM 0 HB2 ASN A 25 2.878 2.342 -9.957 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.575 1.546 -8.560 1.00 16.78 H new ATOM 0 HD21 ASN A 25 3.015 -0.585 -12.048 1.00 24.70 H new ATOM 0 HD22 ASN A 25 1.989 0.820 -11.742 1.00 24.70 H new ATOM 401 N VAL A 26 1.768 0.115 -6.503 1.00 6.52 N ATOM 402 CA VAL A 26 1.403 -0.842 -5.513 1.00 5.53 C ATOM 403 C VAL A 26 -0.152 -0.996 -5.182 1.00 4.42 C ATOM 404 O VAL A 26 -0.650 -2.116 -5.181 1.00 3.40 O ATOM 405 CB VAL A 26 2.216 -0.612 -4.234 1.00 3.86 C ATOM 406 CG1 VAL A 26 2.054 -1.828 -3.333 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.701 -0.357 -4.571 1.00 8.12 C ATOM 0 H VAL A 26 2.412 0.829 -6.163 1.00 6.52 H new ATOM 0 HA VAL A 26 1.650 -1.800 -5.971 1.00 5.53 H new ATOM 0 HB VAL A 26 1.849 0.273 -3.714 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.627 -1.681 -2.417 1.00 7.25 H new ATOM 0 HG12 VAL A 26 1.001 -1.960 -3.085 1.00 7.25 H new ATOM 0 HG13 VAL A 26 2.419 -2.715 -3.850 1.00 7.25 H new ATOM 0 HG21 VAL A 26 4.261 -0.196 -3.650 1.00 8.12 H new ATOM 0 HG22 VAL A 26 4.108 -1.221 -5.097 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.784 0.526 -5.205 1.00 8.12 H new ATOM 417 N LYS A 27 -0.970 0.102 -5.047 1.00 2.64 N ATOM 418 CA LYS A 27 -2.407 0.064 -5.018 1.00 4.14 C ATOM 419 C LYS A 27 -3.160 -0.629 -6.214 1.00 5.58 C ATOM 420 O LYS A 27 -4.088 -1.412 -5.999 1.00 4.11 O ATOM 421 CB LYS A 27 -3.061 1.435 -4.803 1.00 3.97 C ATOM 422 CG LYS A 27 -2.735 2.101 -3.428 1.00 7.45 C ATOM 423 CD LYS A 27 -3.263 3.526 -3.358 1.00 9.02 C ATOM 424 CE LYS A 27 -2.858 4.296 -2.132 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.622 5.543 -2.086 1.00 15.47 N ATOM 0 H LYS A 27 -0.599 1.048 -4.955 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.535 -0.585 -4.152 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.742 2.105 -5.601 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.142 1.326 -4.892 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.173 1.510 -2.624 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.656 2.104 -3.271 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -2.919 4.068 -4.239 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.352 3.497 -3.407 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -3.046 3.705 -1.236 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -1.789 4.509 -2.156 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.104 6.247 -1.523 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.757 5.904 -3.052 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.550 5.366 -1.650 1.00 15.47 H new ATOM 439 N ALA A 28 -2.672 -0.376 -7.442 1.00 6.61 N ATOM 440 CA ALA A 28 -3.028 -1.021 -8.623 1.00 7.74 C ATOM 441 C ALA A 28 -2.767 -2.462 -8.632 1.00 9.17 C ATOM 442 O ALA A 28 -3.412 -3.299 -9.238 1.00 11.45 O ATOM 443 CB ALA A 28 -2.160 -0.311 -9.682 1.00 7.68 C ATOM 0 H ALA A 28 -1.969 0.347 -7.597 1.00 6.61 H new ATOM 0 HA ALA A 28 -4.103 -0.956 -8.791 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.359 -0.742 -10.663 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.401 0.752 -9.697 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.106 -0.441 -9.435 1.00 7.68 H new ATOM 449 N LYS A 29 -1.642 -2.876 -7.958 1.00 8.96 N ATOM 450 CA LYS A 29 -1.335 -4.245 -7.752 1.00 7.90 C ATOM 451 C LYS A 29 -2.240 -4.973 -6.768 1.00 6.92 C ATOM 452 O LYS A 29 -2.739 -6.091 -7.013 1.00 6.87 O ATOM 453 CB LYS A 29 0.169 -4.343 -7.407 1.00 10.28 C ATOM 454 CG LYS A 29 0.860 -5.738 -7.353 1.00 14.94 C ATOM 455 CD LYS A 29 2.411 -5.585 -7.299 1.00 19.69 C ATOM 456 CE LYS A 29 3.063 -5.206 -8.653 1.00 22.63 C ATOM 457 NZ LYS A 29 4.543 -5.083 -8.550 1.00 24.98 N ATOM 0 H LYS A 29 -0.955 -2.234 -7.562 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.541 -4.786 -8.676 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.710 -3.740 -8.136 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.311 -3.871 -6.435 1.00 10.28 H new ATOM 0 HG2 LYS A 29 0.513 -6.287 -6.478 1.00 14.94 H new ATOM 0 HG3 LYS A 29 0.578 -6.323 -8.228 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.664 -4.823 -6.562 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.845 -6.522 -6.950 1.00 19.69 H new ATOM 0 HE2 LYS A 29 2.814 -5.961 -9.398 1.00 22.63 H new ATOM 0 HE3 LYS A 29 2.645 -4.262 -9.004 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.979 -5.383 -9.445 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.796 -4.093 -8.355 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 4.889 -5.687 -7.777 1.00 24.98 H new ATOM 471 N ILE A 30 -2.620 -4.337 -5.653 1.00 4.57 N ATOM 472 CA ILE A 30 -3.748 -4.734 -4.830 1.00 5.58 C ATOM 473 C ILE A 30 -5.103 -4.673 -5.524 1.00 7.26 C ATOM 474 O ILE A 30 -5.909 -5.555 -5.369 1.00 9.46 O ATOM 475 CB ILE A 30 -3.819 -3.937 -3.579 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.529 -4.160 -2.640 1.00 2.94 C ATOM 477 CG2 ILE A 30 -5.028 -4.344 -2.731 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.378 -2.871 -1.799 1.00 2.00 C ATOM 0 H ILE A 30 -2.134 -3.514 -5.297 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.551 -5.783 -4.608 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.884 -2.898 -3.904 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.661 -5.030 -1.997 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.637 -4.340 -3.240 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -5.053 -3.743 -1.822 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.943 -4.180 -3.300 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.949 -5.399 -2.467 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.515 -2.965 -1.140 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.236 -2.018 -2.463 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -3.276 -2.720 -1.201 1.00 2.00 H new ATOM 490 N GLN A 31 -5.294 -3.785 -6.462 1.00 7.06 N ATOM 491 CA GLN A 31 -6.502 -3.759 -7.275 1.00 8.67 C ATOM 492 C GLN A 31 -6.736 -5.028 -8.135 1.00 10.90 C ATOM 493 O GLN A 31 -7.847 -5.560 -8.208 1.00 9.63 O ATOM 494 CB GLN A 31 -6.495 -2.560 -8.211 1.00 9.12 C ATOM 495 CG GLN A 31 -7.905 -2.360 -8.823 1.00 10.76 C ATOM 496 CD GLN A 31 -8.044 -1.101 -9.659 1.00 13.78 C ATOM 497 OE1 GLN A 31 -7.075 -0.364 -9.946 1.00 14.48 O ATOM 498 NE2 GLN A 31 -9.300 -0.828 -10.010 1.00 14.76 N ATOM 0 H GLN A 31 -4.621 -3.054 -6.692 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.313 -3.702 -6.549 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.195 -1.665 -7.667 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.763 -2.711 -9.004 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.146 -3.223 -9.443 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.638 -2.331 -8.017 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -10.052 -1.465 -9.749 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -9.509 0.018 -10.540 1.00 14.76 H new ATOM 507 N ASP A 32 -5.688 -5.484 -8.825 1.00 10.93 N ATOM 508 CA ASP A 32 -5.612 -6.721 -9.611 1.00 14.01 C ATOM 509 C ASP A 32 -5.709 -7.914 -8.680 1.00 14.04 C ATOM 510 O ASP A 32 -6.243 -8.948 -8.992 1.00 13.39 O ATOM 511 CB ASP A 32 -4.240 -6.641 -10.319 1.00 18.01 C ATOM 512 CG ASP A 32 -3.850 -7.825 -11.182 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.657 -8.253 -12.063 1.00 26.29 O ATOM 514 OD2 ASP A 32 -2.720 -8.339 -10.969 1.00 25.17 O ATOM 0 H ASP A 32 -4.810 -4.965 -8.852 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.419 -6.834 -10.335 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -4.230 -5.747 -10.943 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.471 -6.507 -9.558 1.00 18.01 H new ATOM 519 N LYS A 33 -5.027 -7.850 -7.528 1.00 14.22 N ATOM 520 CA LYS A 33 -5.035 -9.008 -6.623 1.00 14.00 C ATOM 521 C LYS A 33 -6.361 -9.132 -5.858 1.00 12.37 C ATOM 522 O LYS A 33 -6.979 -10.225 -5.757 1.00 12.17 O ATOM 523 CB LYS A 33 -3.799 -8.999 -5.655 1.00 18.62 C ATOM 524 CG LYS A 33 -3.793 -10.312 -4.805 1.00 24.00 C ATOM 525 CD LYS A 33 -2.635 -10.348 -3.759 1.00 27.61 C ATOM 526 CE LYS A 33 -1.204 -10.607 -4.304 1.00 27.64 C ATOM 527 NZ LYS A 33 -1.116 -11.909 -4.887 1.00 30.06 N ATOM 0 H LYS A 33 -4.485 -7.047 -7.210 1.00 14.22 H new ATOM 0 HA LYS A 33 -4.947 -9.898 -7.246 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -2.875 -8.920 -6.228 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -3.843 -8.129 -5.000 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -4.747 -10.409 -4.288 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -3.702 -11.170 -5.471 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.628 -9.397 -3.227 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.864 -11.121 -3.026 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.950 -9.852 -5.048 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.479 -10.515 -3.495 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -0.127 -12.111 -5.138 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.451 -12.618 -4.204 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.705 -11.947 -5.743 1.00 30.06 H new ATOM 541 N GLU A 34 -6.922 -8.003 -5.357 1.00 10.11 N ATOM 542 CA GLU A 34 -8.027 -7.980 -4.464 1.00 10.07 C ATOM 543 C GLU A 34 -9.340 -7.271 -4.980 1.00 9.32 C ATOM 544 O GLU A 34 -10.394 -7.411 -4.365 1.00 11.61 O ATOM 545 CB GLU A 34 -7.633 -7.409 -3.033 1.00 14.77 C ATOM 546 CG GLU A 34 -6.515 -8.112 -2.257 1.00 18.75 C ATOM 547 CD GLU A 34 -6.976 -9.428 -1.801 1.00 22.28 C ATOM 548 OE1 GLU A 34 -7.878 -9.475 -0.896 1.00 21.95 O ATOM 549 OE2 GLU A 34 -6.499 -10.469 -2.330 1.00 25.19 O ATOM 0 H GLU A 34 -6.581 -7.071 -5.593 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.286 -9.036 -4.390 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.346 -6.365 -3.158 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.528 -7.421 -2.411 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -5.635 -8.225 -2.891 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.216 -7.505 -1.402 1.00 18.75 H new ATOM 556 N GLY A 35 -9.397 -6.514 -6.115 1.00 7.22 N ATOM 557 CA GLY A 35 -10.703 -5.931 -6.593 1.00 6.29 C ATOM 558 C GLY A 35 -11.017 -4.605 -5.992 1.00 6.93 C ATOM 559 O GLY A 35 -12.076 -4.039 -6.194 1.00 7.41 O ATOM 0 H GLY A 35 -8.592 -6.295 -6.701 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.672 -5.831 -7.678 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.509 -6.627 -6.360 1.00 6.29 H new ATOM 563 N ILE A 36 -10.015 -3.970 -5.337 1.00 5.86 N ATOM 564 CA ILE A 36 -10.218 -2.739 -4.552 1.00 6.07 C ATOM 565 C ILE A 36 -9.688 -1.520 -5.354 1.00 6.36 C ATOM 566 O ILE A 36 -8.477 -1.543 -5.602 1.00 6.18 O ATOM 567 CB ILE A 36 -9.475 -2.760 -3.169 1.00 7.47 C ATOM 568 CG1 ILE A 36 -9.995 -3.898 -2.196 1.00 8.52 C ATOM 569 CG2 ILE A 36 -9.727 -1.312 -2.438 1.00 7.36 C ATOM 570 CD1 ILE A 36 -8.985 -4.288 -1.075 1.00 9.49 C ATOM 0 H ILE A 36 -9.049 -4.299 -5.341 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.289 -2.668 -4.363 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.421 -2.956 -3.366 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -10.925 -3.568 -1.733 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -10.229 -4.785 -2.784 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.221 -1.299 -1.473 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.332 -0.514 -3.066 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -10.796 -1.161 -2.289 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.417 -5.072 -0.453 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.062 -4.650 -1.527 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -8.769 -3.415 -0.460 1.00 9.49 H new ATOM 582 N PRO A 37 -10.452 -0.512 -5.794 1.00 8.65 N ATOM 583 CA PRO A 37 -9.931 0.747 -6.326 1.00 9.18 C ATOM 584 C PRO A 37 -8.792 1.403 -5.512 1.00 9.85 C ATOM 585 O PRO A 37 -9.019 1.520 -4.315 1.00 8.51 O ATOM 586 CB PRO A 37 -11.154 1.654 -6.358 1.00 11.42 C ATOM 587 CG PRO A 37 -12.324 0.628 -6.453 1.00 9.27 C ATOM 588 CD PRO A 37 -11.885 -0.435 -5.509 1.00 8.33 C ATOM 0 HA PRO A 37 -9.461 0.570 -7.293 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.226 2.272 -5.463 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.136 2.331 -7.212 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.276 1.068 -6.157 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.450 0.246 -7.466 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.082 -0.167 -4.471 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.391 -1.382 -5.695 1.00 8.33 H new ATOM 596 N PRO A 38 -7.680 1.961 -6.035 1.00 8.71 N ATOM 597 CA PRO A 38 -6.765 2.826 -5.346 1.00 9.08 C ATOM 598 C PRO A 38 -7.361 3.987 -4.584 1.00 9.28 C ATOM 599 O PRO A 38 -6.746 4.424 -3.629 1.00 6.50 O ATOM 600 CB PRO A 38 -5.792 3.292 -6.455 1.00 10.31 C ATOM 601 CG PRO A 38 -5.794 2.189 -7.484 1.00 10.81 C ATOM 602 CD PRO A 38 -7.109 1.479 -7.254 1.00 12.00 C ATOM 0 HA PRO A 38 -6.291 2.277 -4.532 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.118 4.236 -6.891 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -4.791 3.454 -6.056 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.727 2.587 -8.496 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -4.948 1.516 -7.349 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -7.788 1.660 -8.087 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -6.953 0.402 -7.199 1.00 12.00 H new ATOM 610 N ASP A 39 -8.519 4.515 -5.031 1.00 11.20 N ATOM 611 CA ASP A 39 -9.221 5.677 -4.406 1.00 14.96 C ATOM 612 C ASP A 39 -9.922 5.254 -3.107 1.00 13.99 C ATOM 613 O ASP A 39 -10.341 6.029 -2.263 1.00 13.75 O ATOM 614 CB ASP A 39 -10.368 6.221 -5.319 1.00 24.16 C ATOM 615 CG ASP A 39 -9.822 7.038 -6.465 1.00 31.06 C ATOM 616 OD1 ASP A 39 -8.951 7.890 -6.173 1.00 35.55 O ATOM 617 OD2 ASP A 39 -10.314 6.894 -7.612 1.00 34.22 O ATOM 0 H ASP A 39 -9.007 4.148 -5.848 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.451 6.430 -4.239 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -10.950 5.386 -5.710 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -11.048 6.833 -4.726 1.00 24.16 H new ATOM 622 N GLN A 40 -10.087 3.965 -2.885 1.00 11.60 N ATOM 623 CA GLN A 40 -10.608 3.441 -1.643 1.00 10.76 C ATOM 624 C GLN A 40 -9.478 3.141 -0.686 1.00 8.01 C ATOM 625 O GLN A 40 -9.683 2.733 0.477 1.00 8.96 O ATOM 626 CB GLN A 40 -11.504 2.136 -1.841 1.00 11.14 C ATOM 627 CG GLN A 40 -12.879 2.514 -2.383 1.00 14.85 C ATOM 628 CD GLN A 40 -13.795 1.316 -2.678 1.00 16.11 C ATOM 629 OE1 GLN A 40 -13.452 0.141 -2.518 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.987 1.541 -3.253 1.00 18.16 N ATOM 0 H GLN A 40 -9.860 3.246 -3.571 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.255 4.215 -1.229 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.011 1.449 -2.529 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.612 1.613 -0.891 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.374 3.166 -1.663 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.749 3.091 -3.299 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -15.308 2.497 -3.404 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.571 0.756 -3.539 1.00 18.16 H new ATOM 639 N GLN A 41 -8.189 3.232 -1.056 1.00 6.52 N ATOM 640 CA GLN A 41 -7.113 2.707 -0.233 1.00 3.87 C ATOM 641 C GLN A 41 -6.334 3.776 0.485 1.00 4.79 C ATOM 642 O GLN A 41 -5.864 4.769 -0.080 1.00 6.34 O ATOM 643 CB GLN A 41 -6.055 1.873 -1.071 1.00 4.20 C ATOM 644 CG GLN A 41 -6.595 0.541 -1.682 1.00 3.20 C ATOM 645 CD GLN A 41 -5.653 -0.193 -2.701 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.499 -0.436 -2.323 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.176 -0.636 -3.889 1.00 7.13 N ATOM 0 H GLN A 41 -7.878 3.668 -1.924 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.630 2.071 0.486 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.680 2.500 -1.880 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.206 1.642 -0.428 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -6.814 -0.146 -0.864 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.540 0.753 -2.182 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.136 -0.401 -4.143 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.605 -1.200 -4.519 1.00 7.13 H new ATOM 656 N ARG A 42 -6.086 3.535 1.832 1.00 5.73 N ATOM 657 CA ARG A 42 -5.125 4.325 2.602 1.00 6.97 C ATOM 658 C ARG A 42 -4.096 3.323 3.153 1.00 7.15 C ATOM 659 O ARG A 42 -4.399 2.424 3.920 1.00 7.33 O ATOM 660 CB ARG A 42 -5.874 5.282 3.601 1.00 13.23 C ATOM 661 CG ARG A 42 -4.905 6.021 4.567 1.00 21.27 C ATOM 662 CD ARG A 42 -5.539 7.056 5.441 1.00 26.14 C ATOM 663 NE ARG A 42 -6.240 8.132 4.635 1.00 32.26 N ATOM 664 CZ ARG A 42 -6.992 9.061 5.268 1.00 34.32 C ATOM 665 NH1 ARG A 42 -7.425 9.097 6.549 1.00 35.30 N ATOM 666 NH2 ARG A 42 -7.320 10.139 4.490 1.00 36.39 N ATOM 0 H ARG A 42 -6.549 2.802 2.370 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.550 5.048 2.023 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.445 6.017 3.034 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -6.590 4.703 4.184 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -4.418 5.281 5.203 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -4.123 6.498 3.976 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -6.257 6.577 6.107 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -4.777 7.514 6.071 1.00 26.14 H new ATOM 0 HE ARG A 42 -6.145 8.155 3.620 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -7.185 8.341 7.190 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -7.992 9.880 6.874 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -6.999 10.187 3.523 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -7.886 10.894 4.877 1.00 36.39 H new ATOM 680 N LEU A 43 -2.820 3.459 2.772 1.00 4.65 N ATOM 681 CA LEU A 43 -1.768 2.608 3.287 1.00 3.51 C ATOM 682 C LEU A 43 -1.053 3.362 4.472 1.00 5.56 C ATOM 683 O LEU A 43 -0.593 4.479 4.309 1.00 4.19 O ATOM 684 CB LEU A 43 -0.765 2.261 2.145 1.00 3.74 C ATOM 685 CG LEU A 43 -1.274 1.215 1.174 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.362 1.160 -0.048 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.435 -0.189 1.819 1.00 6.41 C ATOM 0 H LEU A 43 -2.501 4.160 2.103 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.180 1.670 3.661 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.530 3.171 1.593 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.166 1.908 2.588 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.275 1.516 0.866 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -0.731 0.407 -0.744 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.352 2.133 -0.539 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.650 0.901 0.264 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -1.803 -0.893 1.072 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -0.470 -0.530 2.195 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.145 -0.131 2.644 1.00 6.41 H new ATOM 699 N ILE A 44 -0.922 2.704 5.589 1.00 4.58 N ATOM 700 CA ILE A 44 -0.321 3.195 6.828 1.00 5.55 C ATOM 701 C ILE A 44 0.844 2.304 7.220 1.00 5.46 C ATOM 702 O ILE A 44 0.827 1.078 7.381 1.00 6.04 O ATOM 703 CB ILE A 44 -1.324 3.362 8.024 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.524 4.217 7.620 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.609 3.984 9.265 1.00 7.39 C ATOM 706 CD1 ILE A 44 -2.262 5.685 7.386 1.00 13.90 C ATOM 0 H ILE A 44 -1.250 1.743 5.679 1.00 4.58 H new ATOM 0 HA ILE A 44 0.029 4.205 6.614 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.687 2.370 8.294 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -2.949 3.798 6.708 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -3.283 4.126 8.397 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.324 4.090 10.081 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.207 3.333 9.579 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.210 4.964 9.002 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.192 6.180 7.106 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -1.872 6.135 8.299 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -1.533 5.801 6.584 1.00 13.90 H new ATOM 718 N PHE A 45 2.031 2.936 7.296 1.00 6.75 N ATOM 719 CA PHE A 45 3.266 2.412 7.722 1.00 4.70 C ATOM 720 C PHE A 45 3.906 3.168 8.869 1.00 6.34 C ATOM 721 O PHE A 45 4.526 4.187 8.709 1.00 5.45 O ATOM 722 CB PHE A 45 4.158 2.162 6.477 1.00 5.51 C ATOM 723 CG PHE A 45 5.472 1.590 6.860 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.598 0.367 7.482 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.678 2.275 6.576 1.00 5.87 C ATOM 726 CE1 PHE A 45 6.850 -0.083 7.945 1.00 6.68 C ATOM 727 CE2 PHE A 45 7.941 1.869 7.037 1.00 6.64 C ATOM 728 CZ PHE A 45 8.013 0.622 7.714 1.00 6.84 C ATOM 0 H PHE A 45 2.116 3.916 7.027 1.00 6.75 H new ATOM 0 HA PHE A 45 3.103 1.444 8.196 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.649 1.483 5.793 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.309 3.099 5.942 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.725 -0.255 7.616 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.623 3.165 5.967 1.00 5.87 H new ATOM 0 HE1 PHE A 45 6.901 -1.009 8.498 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.819 2.478 6.884 1.00 6.64 H new ATOM 0 HZ PHE A 45 8.965 0.232 8.043 1.00 6.84 H new ATOM 738 N ALA A 46 3.929 2.532 10.073 1.00 6.53 N ATOM 739 CA ALA A 46 4.310 3.149 11.329 1.00 7.15 C ATOM 740 C ALA A 46 3.796 4.545 11.533 1.00 9.00 C ATOM 741 O ALA A 46 4.540 5.530 11.671 1.00 11.15 O ATOM 742 CB ALA A 46 5.805 2.983 11.519 1.00 8.99 C ATOM 0 H ALA A 46 3.672 1.550 10.175 1.00 6.53 H new ATOM 0 HA ALA A 46 3.801 2.622 12.136 1.00 7.15 H new ATOM 0 HB1 ALA A 46 6.105 3.443 12.460 1.00 8.99 H new ATOM 0 HB2 ALA A 46 6.054 1.922 11.538 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.332 3.465 10.695 1.00 8.99 H new ATOM 748 N GLY A 47 2.456 4.711 11.465 1.00 9.35 N ATOM 749 CA GLY A 47 1.842 6.055 11.609 1.00 11.68 C ATOM 750 C GLY A 47 2.024 7.060 10.513 1.00 11.14 C ATOM 751 O GLY A 47 1.517 8.171 10.670 1.00 13.93 O ATOM 0 H GLY A 47 1.791 3.953 11.315 1.00 9.35 H new ATOM 0 HA2 GLY A 47 0.771 5.913 11.750 1.00 11.68 H new ATOM 0 HA3 GLY A 47 2.229 6.496 12.527 1.00 11.68 H new ATOM 755 N LYS A 48 2.681 6.696 9.428 1.00 10.47 N ATOM 756 CA LYS A 48 2.840 7.499 8.234 1.00 8.82 C ATOM 757 C LYS A 48 2.032 6.938 7.076 1.00 7.68 C ATOM 758 O LYS A 48 2.017 5.731 6.789 1.00 6.47 O ATOM 759 CB LYS A 48 4.266 7.551 7.746 1.00 9.74 C ATOM 760 CG LYS A 48 5.129 8.176 8.841 1.00 14.14 C ATOM 761 CD LYS A 48 6.589 8.335 8.370 1.00 16.32 C ATOM 762 CE LYS A 48 7.665 8.662 9.436 1.00 20.04 C ATOM 763 NZ LYS A 48 7.388 9.893 10.129 1.00 23.92 N ATOM 0 H LYS A 48 3.140 5.788 9.354 1.00 10.47 H new ATOM 0 HA LYS A 48 2.500 8.493 8.526 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.622 6.549 7.509 1.00 9.74 H new ATOM 0 HB3 LYS A 48 4.332 8.138 6.830 1.00 9.74 H new ATOM 0 HG2 LYS A 48 4.724 9.150 9.117 1.00 14.14 H new ATOM 0 HG3 LYS A 48 5.097 7.553 9.735 1.00 14.14 H new ATOM 0 HD2 LYS A 48 6.882 7.411 7.872 1.00 16.32 H new ATOM 0 HD3 LYS A 48 6.613 9.124 7.618 1.00 16.32 H new ATOM 0 HE2 LYS A 48 7.720 7.846 10.157 1.00 20.04 H new ATOM 0 HE3 LYS A 48 8.641 8.729 8.956 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 8.134 10.071 10.832 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 7.361 10.677 9.446 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 6.469 9.821 10.610 1.00 23.92 H new ATOM 777 N GLN A 49 1.323 7.795 6.360 1.00 8.89 N ATOM 778 CA GLN A 49 0.381 7.470 5.322 1.00 7.18 C ATOM 779 C GLN A 49 1.103 7.572 4.106 1.00 8.23 C ATOM 780 O GLN A 49 1.709 8.613 3.764 1.00 9.70 O ATOM 781 CB GLN A 49 -0.809 8.504 5.308 1.00 11.67 C ATOM 782 CG GLN A 49 -1.766 8.161 4.135 1.00 15.82 C ATOM 783 CD GLN A 49 -2.939 9.104 3.848 1.00 20.21 C ATOM 784 OE1 GLN A 49 -3.682 8.869 2.904 1.00 23.23 O ATOM 785 NE2 GLN A 49 -3.088 10.200 4.640 1.00 20.67 N ATOM 0 H GLN A 49 1.402 8.802 6.505 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.045 6.478 5.473 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -1.348 8.470 6.255 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -0.425 9.518 5.196 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -1.166 8.092 3.227 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.177 7.169 4.322 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -2.447 10.359 5.417 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -3.841 10.863 4.457 1.00 20.67 H new ATOM 794 N LEU A 50 1.231 6.467 3.353 1.00 6.51 N ATOM 795 CA LEU A 50 1.909 6.454 2.124 1.00 7.41 C ATOM 796 C LEU A 50 1.085 7.077 0.969 1.00 8.27 C ATOM 797 O LEU A 50 -0.067 6.714 0.862 1.00 8.34 O ATOM 798 CB LEU A 50 2.397 5.057 1.786 1.00 7.13 C ATOM 799 CG LEU A 50 3.009 4.237 2.918 1.00 7.53 C ATOM 800 CD1 LEU A 50 3.363 2.923 2.330 1.00 8.14 C ATOM 801 CD2 LEU A 50 4.299 4.844 3.473 1.00 9.11 C ATOM 0 H LEU A 50 0.846 5.561 3.620 1.00 6.51 H new ATOM 0 HA LEU A 50 2.783 7.095 2.241 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.556 4.495 1.379 1.00 7.13 H new ATOM 0 HB3 LEU A 50 3.139 5.142 0.992 1.00 7.13 H new ATOM 0 HG LEU A 50 2.291 4.187 3.736 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.808 2.289 3.097 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.464 2.445 1.940 1.00 8.14 H new ATOM 0 HD13 LEU A 50 4.077 3.068 1.520 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.683 4.213 4.275 1.00 9.11 H new ATOM 0 HD22 LEU A 50 5.041 4.911 2.677 1.00 9.11 H new ATOM 0 HD23 LEU A 50 4.094 5.841 3.863 1.00 9.11 H new ATOM 813 N GLU A 51 1.604 7.999 0.188 1.00 9.43 N ATOM 814 CA GLU A 51 0.820 8.739 -0.763 1.00 11.90 C ATOM 815 C GLU A 51 1.109 8.374 -2.253 1.00 11.49 C ATOM 816 O GLU A 51 2.234 8.130 -2.701 1.00 9.88 O ATOM 817 CB GLU A 51 1.040 10.257 -0.473 1.00 16.56 C ATOM 818 CG GLU A 51 0.650 10.783 0.977 1.00 26.06 C ATOM 819 CD GLU A 51 0.930 12.296 1.020 1.00 29.86 C ATOM 820 OE1 GLU A 51 0.011 13.076 0.641 1.00 33.44 O ATOM 821 OE2 GLU A 51 2.015 12.686 1.437 1.00 32.13 O ATOM 0 H GLU A 51 2.591 8.255 0.199 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.228 8.470 -0.634 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.092 10.485 -0.643 1.00 16.56 H new ATOM 0 HB3 GLU A 51 0.468 10.827 -1.205 1.00 16.56 H new ATOM 0 HG2 GLU A 51 -0.401 10.583 1.186 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.231 10.265 1.740 1.00 26.06 H new ATOM 828 N ASP A 52 0.021 8.251 -2.991 1.00 12.71 N ATOM 829 CA ASP A 52 -0.045 7.679 -4.360 1.00 16.56 C ATOM 830 C ASP A 52 1.020 8.088 -5.350 1.00 15.83 C ATOM 831 O ASP A 52 1.636 7.232 -5.987 1.00 17.21 O ATOM 832 CB ASP A 52 -1.329 8.171 -4.999 1.00 21.05 C ATOM 833 CG ASP A 52 -2.491 7.634 -4.213 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.866 6.435 -4.365 1.00 25.82 O ATOM 835 OD2 ASP A 52 -2.984 8.341 -3.311 1.00 28.37 O ATOM 0 H ASP A 52 -0.892 8.556 -2.654 1.00 12.71 H new ATOM 0 HA ASP A 52 0.061 6.608 -4.191 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -1.352 9.261 -5.012 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.387 7.839 -6.036 1.00 21.05 H new ATOM 840 N GLY A 53 1.371 9.349 -5.447 1.00 15.00 N ATOM 841 CA GLY A 53 2.389 9.815 -6.414 1.00 11.77 C ATOM 842 C GLY A 53 3.866 9.714 -6.049 1.00 11.10 C ATOM 843 O GLY A 53 4.750 9.938 -6.835 1.00 11.25 O ATOM 0 H GLY A 53 0.974 10.091 -4.871 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.241 9.258 -7.339 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.177 10.861 -6.635 1.00 11.77 H new ATOM 847 N ARG A 54 4.136 9.385 -4.827 1.00 8.53 N ATOM 848 CA ARG A 54 5.470 9.190 -4.344 1.00 9.05 C ATOM 849 C ARG A 54 5.830 7.693 -4.416 1.00 8.96 C ATOM 850 O ARG A 54 4.981 6.834 -4.609 1.00 11.60 O ATOM 851 CB ARG A 54 5.805 9.739 -2.939 1.00 7.97 C ATOM 852 CG ARG A 54 5.495 11.233 -2.773 1.00 9.62 C ATOM 853 CD ARG A 54 6.097 11.842 -1.505 1.00 12.20 C ATOM 854 NE ARG A 54 5.946 13.273 -1.646 1.00 18.23 N ATOM 855 CZ ARG A 54 6.191 14.173 -0.675 1.00 22.08 C ATOM 856 NH1 ARG A 54 6.666 13.749 0.472 1.00 25.50 N ATOM 857 NH2 ARG A 54 6.144 15.462 -0.843 1.00 23.38 N ATOM 0 H ARG A 54 3.418 9.240 -4.117 1.00 8.53 H new ATOM 0 HA ARG A 54 6.081 9.799 -5.011 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.243 9.175 -2.194 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.863 9.571 -2.735 1.00 7.97 H new ATOM 0 HG2 ARG A 54 5.873 11.773 -3.641 1.00 9.62 H new ATOM 0 HG3 ARG A 54 4.414 11.372 -2.756 1.00 9.62 H new ATOM 0 HD2 ARG A 54 5.582 11.480 -0.615 1.00 12.20 H new ATOM 0 HD3 ARG A 54 7.147 11.568 -1.400 1.00 12.20 H new ATOM 0 HE ARG A 54 5.630 13.627 -2.549 1.00 18.23 H new ATOM 0 HH11 ARG A 54 6.843 12.755 0.615 1.00 25.50 H new ATOM 0 HH12 ARG A 54 6.859 14.414 1.221 1.00 25.50 H new ATOM 0 HH21 ARG A 54 5.909 15.849 -1.757 1.00 23.38 H new ATOM 0 HH22 ARG A 54 6.342 16.086 -0.061 1.00 23.38 H new ATOM 871 N THR A 55 7.110 7.330 -4.360 1.00 9.05 N ATOM 872 CA THR A 55 7.558 5.945 -4.390 1.00 9.03 C ATOM 873 C THR A 55 7.799 5.198 -3.051 1.00 8.15 C ATOM 874 O THR A 55 7.855 5.855 -2.020 1.00 5.91 O ATOM 875 CB THR A 55 8.706 5.768 -5.315 1.00 11.15 C ATOM 876 OG1 THR A 55 9.871 6.355 -4.796 1.00 11.95 O ATOM 877 CG2 THR A 55 8.461 6.521 -6.593 1.00 11.71 C ATOM 0 H THR A 55 7.874 8.002 -4.292 1.00 9.05 H new ATOM 0 HA THR A 55 6.667 5.441 -4.764 1.00 9.03 H new ATOM 0 HB THR A 55 8.816 4.694 -5.463 1.00 11.15 H new ATOM 0 HG1 THR A 55 9.706 7.303 -4.612 1.00 11.95 H new ATOM 0 HG21 THR A 55 9.309 6.384 -7.264 1.00 11.71 H new ATOM 0 HG22 THR A 55 7.556 6.144 -7.070 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.340 7.582 -6.373 1.00 11.71 H new ATOM 885 N LEU A 56 8.007 3.818 -3.126 1.00 6.91 N ATOM 886 CA LEU A 56 8.364 3.024 -1.921 1.00 8.29 C ATOM 887 C LEU A 56 9.707 3.461 -1.329 1.00 8.05 C ATOM 888 O LEU A 56 9.832 3.590 -0.082 1.00 10.17 O ATOM 889 CB LEU A 56 8.501 1.514 -2.206 1.00 6.60 C ATOM 890 CG LEU A 56 7.140 0.806 -2.655 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.529 -0.580 -3.113 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.092 0.609 -1.502 1.00 8.64 C ATOM 0 H LEU A 56 7.931 3.274 -3.985 1.00 6.91 H new ATOM 0 HA LEU A 56 7.540 3.205 -1.230 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.248 1.369 -2.987 1.00 6.60 H new ATOM 0 HB3 LEU A 56 8.877 1.019 -1.310 1.00 6.60 H new ATOM 0 HG LEU A 56 6.673 1.441 -3.408 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.639 -1.120 -3.435 1.00 9.85 H new ATOM 0 HD12 LEU A 56 8.229 -0.505 -3.945 1.00 9.85 H new ATOM 0 HD13 LEU A 56 8.001 -1.116 -2.290 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.201 0.122 -1.899 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.526 -0.011 -0.718 1.00 8.64 H new ATOM 0 HD23 LEU A 56 5.820 1.580 -1.088 1.00 8.64 H new ATOM 904 N SER A 57 10.699 3.637 -2.185 1.00 8.92 N ATOM 905 CA SER A 57 12.045 4.116 -1.722 1.00 9.00 C ATOM 906 C SER A 57 12.056 5.411 -0.988 1.00 9.44 C ATOM 907 O SER A 57 12.801 5.611 -0.033 1.00 10.91 O ATOM 908 CB SER A 57 13.138 4.064 -2.830 1.00 10.32 C ATOM 909 OG SER A 57 12.643 4.726 -4.016 1.00 13.59 O ATOM 0 H SER A 57 10.629 3.467 -3.188 1.00 8.92 H new ATOM 0 HA SER A 57 12.313 3.375 -0.968 1.00 9.00 H new ATOM 0 HB2 SER A 57 14.050 4.549 -2.482 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.394 3.029 -3.057 1.00 10.32 H new ATOM 0 HG SER A 57 12.034 4.126 -4.495 1.00 13.59 H new ATOM 915 N ASP A 58 11.113 6.329 -1.268 1.00 9.11 N ATOM 916 CA ASP A 58 10.910 7.575 -0.545 1.00 7.91 C ATOM 917 C ASP A 58 10.492 7.286 0.894 1.00 9.12 C ATOM 918 O ASP A 58 10.946 8.019 1.813 1.00 8.61 O ATOM 919 CB ASP A 58 9.838 8.431 -1.203 1.00 8.41 C ATOM 920 CG ASP A 58 10.306 9.008 -2.541 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.223 9.888 -2.519 1.00 11.70 O ATOM 922 OD2 ASP A 58 9.792 8.726 -3.635 1.00 10.05 O ATOM 0 H ASP A 58 10.452 6.208 -2.035 1.00 9.11 H new ATOM 0 HA ASP A 58 11.854 8.119 -0.560 1.00 7.91 H new ATOM 0 HB2 ASP A 58 8.941 7.831 -1.361 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.563 9.246 -0.533 1.00 8.41 H new ATOM 927 N TYR A 59 9.656 6.256 1.155 1.00 7.97 N ATOM 928 CA TYR A 59 9.189 5.972 2.492 1.00 8.45 C ATOM 929 C TYR A 59 10.153 4.986 3.190 1.00 10.98 C ATOM 930 O TYR A 59 9.772 4.566 4.315 1.00 12.95 O ATOM 931 CB TYR A 59 7.733 5.454 2.502 1.00 7.94 C ATOM 932 CG TYR A 59 6.853 6.577 2.007 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.353 7.626 2.827 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.421 6.579 0.635 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.502 8.610 2.333 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.606 7.660 0.184 1.00 6.52 C ATOM 937 CZ TYR A 59 5.170 8.635 1.024 1.00 6.76 C ATOM 938 OH TYR A 59 4.233 9.560 0.421 1.00 7.63 O ATOM 0 H TYR A 59 9.302 5.618 0.442 1.00 7.97 H new ATOM 0 HA TYR A 59 9.183 6.906 3.054 1.00 8.45 H new ATOM 0 HB2 TYR A 59 7.633 4.577 1.863 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.440 5.151 3.507 1.00 7.94 H new ATOM 0 HD1 TYR A 59 6.643 7.660 3.867 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.706 5.783 -0.037 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.104 9.359 3.001 1.00 5.39 H new ATOM 0 HE2 TYR A 59 5.327 7.705 -0.858 1.00 6.52 H new ATOM 0 HH TYR A 59 4.243 10.405 0.917 1.00 7.63 H new ATOM 948 N ASN A 60 11.349 4.663 2.552 1.00 12.38 N ATOM 949 CA ASN A 60 12.402 3.869 3.178 1.00 13.94 C ATOM 950 C ASN A 60 11.941 2.489 3.567 1.00 14.16 C ATOM 951 O ASN A 60 12.317 2.037 4.633 1.00 14.26 O ATOM 952 CB ASN A 60 12.936 4.577 4.431 1.00 19.23 C ATOM 953 CG ASN A 60 13.336 6.022 4.160 1.00 22.65 C ATOM 954 OD1 ASN A 60 14.239 6.259 3.344 1.00 25.45 O ATOM 955 ND2 ASN A 60 12.749 7.001 4.881 1.00 24.09 N ATOM 0 H ASN A 60 11.571 4.960 1.602 1.00 12.38 H new ATOM 0 HA ASN A 60 13.189 3.766 2.431 1.00 13.94 H new ATOM 0 HB2 ASN A 60 12.173 4.555 5.210 1.00 19.23 H new ATOM 0 HB3 ASN A 60 13.798 4.031 4.813 1.00 19.23 H new ATOM 0 HD21 ASN A 60 13.046 7.970 4.762 1.00 24.09 H new ATOM 0 HD22 ASN A 60 12.009 6.772 5.544 1.00 24.09 H new ATOM 962 N ILE A 61 11.186 1.759 2.742 1.00 11.08 N ATOM 963 CA ILE A 61 10.584 0.462 3.024 1.00 11.78 C ATOM 964 C ILE A 61 11.494 -0.700 2.587 1.00 13.74 C ATOM 965 O ILE A 61 11.979 -0.822 1.469 1.00 14.60 O ATOM 966 CB ILE A 61 9.152 0.391 2.496 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.161 1.514 3.089 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.602 -1.024 2.853 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.891 1.716 2.362 1.00 11.42 C ATOM 0 H ILE A 61 10.967 2.083 1.800 1.00 11.08 H new ATOM 0 HA ILE A 61 10.496 0.346 4.104 1.00 11.78 H new ATOM 0 HB ILE A 61 9.187 0.577 1.423 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.927 1.253 4.121 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.696 2.463 3.114 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.578 -1.118 2.493 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.224 -1.785 2.382 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.620 -1.159 3.934 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.310 2.495 2.855 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.103 2.016 1.336 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.322 0.786 2.358 1.00 11.42 H new ATOM 981 N GLN A 62 11.730 -1.558 3.587 1.00 13.97 N ATOM 982 CA GLN A 62 12.612 -2.662 3.508 1.00 15.52 C ATOM 983 C GLN A 62 11.939 -3.926 2.990 1.00 13.94 C ATOM 984 O GLN A 62 10.736 -4.063 3.051 1.00 12.15 O ATOM 985 CB GLN A 62 13.272 -2.840 4.934 1.00 19.53 C ATOM 986 CG GLN A 62 14.289 -1.712 5.299 1.00 26.38 C ATOM 987 CD GLN A 62 14.871 -2.048 6.666 1.00 30.61 C ATOM 988 OE1 GLN A 62 16.072 -2.391 6.764 1.00 33.23 O ATOM 989 NE2 GLN A 62 14.065 -1.974 7.733 1.00 32.71 N ATOM 0 H GLN A 62 11.279 -1.473 4.498 1.00 13.97 H new ATOM 0 HA GLN A 62 13.388 -2.467 2.768 1.00 15.52 H new ATOM 0 HB2 GLN A 62 12.485 -2.866 5.688 1.00 19.53 H new ATOM 0 HB3 GLN A 62 13.782 -3.803 4.971 1.00 19.53 H new ATOM 0 HG2 GLN A 62 15.079 -1.650 4.550 1.00 26.38 H new ATOM 0 HG3 GLN A 62 13.794 -0.741 5.321 1.00 26.38 H new ATOM 0 HE21 GLN A 62 13.092 -1.691 7.618 1.00 32.71 H new ATOM 0 HE22 GLN A 62 14.424 -2.200 8.660 1.00 32.71 H new ATOM 998 N LYS A 63 12.796 -4.807 2.507 1.00 11.73 N ATOM 999 CA LYS A 63 12.476 -6.192 2.226 1.00 11.97 C ATOM 1000 C LYS A 63 11.699 -6.880 3.309 1.00 10.41 C ATOM 1001 O LYS A 63 12.085 -6.724 4.489 1.00 9.59 O ATOM 1002 CB LYS A 63 13.771 -6.983 1.912 1.00 13.73 C ATOM 1003 CG LYS A 63 13.582 -8.549 1.812 1.00 16.98 C ATOM 1004 CD LYS A 63 14.877 -9.230 1.372 1.00 20.19 C ATOM 1005 CE LYS A 63 14.833 -10.805 1.478 1.00 23.42 C ATOM 1006 NZ LYS A 63 13.623 -11.323 0.760 1.00 25.97 N ATOM 0 H LYS A 63 13.765 -4.569 2.293 1.00 11.73 H new ATOM 0 HA LYS A 63 11.819 -6.176 1.356 1.00 11.97 H new ATOM 0 HB2 LYS A 63 14.183 -6.620 0.970 1.00 13.73 H new ATOM 0 HB3 LYS A 63 14.508 -6.769 2.686 1.00 13.73 H new ATOM 0 HG2 LYS A 63 13.270 -8.944 2.779 1.00 16.98 H new ATOM 0 HG3 LYS A 63 12.787 -8.778 1.102 1.00 16.98 H new ATOM 0 HD2 LYS A 63 15.092 -8.950 0.341 1.00 20.19 H new ATOM 0 HD3 LYS A 63 15.699 -8.856 1.982 1.00 20.19 H new ATOM 0 HE2 LYS A 63 15.737 -11.234 1.045 1.00 23.42 H new ATOM 0 HE3 LYS A 63 14.805 -11.109 2.524 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 13.822 -12.272 0.385 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 12.822 -11.373 1.421 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 13.385 -10.684 -0.025 1.00 25.97 H new ATOM 1020 N GLU A 64 10.517 -7.522 2.989 1.00 10.04 N ATOM 1021 CA GLU A 64 9.712 -8.305 3.902 1.00 10.94 C ATOM 1022 C GLU A 64 9.172 -7.487 5.078 1.00 9.74 C ATOM 1023 O GLU A 64 9.230 -7.950 6.206 1.00 9.42 O ATOM 1024 CB GLU A 64 10.385 -9.686 4.251 1.00 18.31 C ATOM 1025 CG GLU A 64 10.405 -10.661 3.089 1.00 24.16 C ATOM 1026 CD GLU A 64 11.106 -12.009 3.391 1.00 29.00 C ATOM 1027 OE1 GLU A 64 10.739 -12.740 4.318 1.00 31.72 O ATOM 1028 OE2 GLU A 64 12.069 -12.326 2.618 1.00 32.61 O ATOM 0 H GLU A 64 10.119 -7.484 2.051 1.00 10.04 H new ATOM 0 HA GLU A 64 8.798 -8.593 3.382 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.408 -9.509 4.584 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.852 -10.140 5.087 1.00 18.31 H new ATOM 0 HG2 GLU A 64 9.378 -10.861 2.782 1.00 24.16 H new ATOM 0 HG3 GLU A 64 10.904 -10.188 2.243 1.00 24.16 H new ATOM 1035 N SER A 65 8.798 -6.214 4.763 1.00 6.85 N ATOM 1036 CA SER A 65 8.204 -5.276 5.689 1.00 6.90 C ATOM 1037 C SER A 65 6.702 -5.320 5.556 1.00 4.72 C ATOM 1038 O SER A 65 6.172 -5.799 4.575 1.00 3.91 O ATOM 1039 CB SER A 65 8.622 -3.768 5.488 1.00 7.28 C ATOM 1040 OG SER A 65 8.298 -2.860 6.570 1.00 10.56 O ATOM 0 H SER A 65 8.915 -5.827 3.827 1.00 6.85 H new ATOM 0 HA SER A 65 8.569 -5.593 6.666 1.00 6.90 H new ATOM 0 HB2 SER A 65 9.699 -3.731 5.322 1.00 7.28 H new ATOM 0 HB3 SER A 65 8.146 -3.400 4.579 1.00 7.28 H new ATOM 0 HG SER A 65 8.602 -1.957 6.341 1.00 10.56 H new ATOM 1046 N THR A 66 6.019 -4.782 6.584 1.00 4.48 N ATOM 1047 CA THR A 66 4.579 -4.879 6.716 1.00 3.80 C ATOM 1048 C THR A 66 3.992 -3.480 6.751 1.00 4.60 C ATOM 1049 O THR A 66 4.483 -2.602 7.502 1.00 5.33 O ATOM 1050 CB THR A 66 4.132 -5.551 8.025 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.683 -6.845 8.123 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.598 -5.680 8.161 1.00 3.40 C ATOM 0 H THR A 66 6.466 -4.268 7.343 1.00 4.48 H new ATOM 0 HA THR A 66 4.237 -5.475 5.870 1.00 3.80 H new ATOM 0 HB THR A 66 4.490 -4.901 8.824 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.393 -7.262 8.961 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.356 -6.163 9.108 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.146 -4.689 8.133 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.209 -6.280 7.338 1.00 3.40 H new ATOM 1060 N LEU A 67 2.956 -3.261 5.969 1.00 4.17 N ATOM 1061 CA LEU A 67 2.322 -2.012 5.705 1.00 3.85 C ATOM 1062 C LEU A 67 0.831 -2.419 5.970 1.00 3.80 C ATOM 1063 O LEU A 67 0.305 -3.512 5.658 1.00 5.54 O ATOM 1064 CB LEU A 67 2.393 -1.426 4.258 1.00 7.18 C ATOM 1065 CG LEU A 67 3.729 -1.596 3.529 1.00 9.67 C ATOM 1066 CD1 LEU A 67 3.627 -1.030 2.140 1.00 8.12 C ATOM 1067 CD2 LEU A 67 4.863 -0.878 4.242 1.00 11.66 C ATOM 0 H LEU A 67 2.507 -4.026 5.465 1.00 4.17 H new ATOM 0 HA LEU A 67 2.797 -1.228 6.294 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.613 -1.895 3.659 1.00 7.18 H new ATOM 0 HB3 LEU A 67 2.161 -0.362 4.307 1.00 7.18 H new ATOM 0 HG LEU A 67 3.945 -2.664 3.505 1.00 9.67 H new ATOM 0 HD11 LEU A 67 4.580 -1.154 1.626 1.00 8.12 H new ATOM 0 HD12 LEU A 67 2.847 -1.556 1.589 1.00 8.12 H new ATOM 0 HD13 LEU A 67 3.380 0.030 2.196 1.00 8.12 H new ATOM 0 HD21 LEU A 67 5.791 -1.026 3.690 1.00 11.66 H new ATOM 0 HD22 LEU A 67 4.640 0.187 4.299 1.00 11.66 H new ATOM 0 HD23 LEU A 67 4.972 -1.280 5.249 1.00 11.66 H new ATOM 1079 N HIS A 68 0.124 -1.492 6.676 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.279 -1.695 7.059 1.00 4.17 C ATOM 1081 C HIS A 68 -2.164 -0.973 6.051 1.00 5.32 C ATOM 1082 O HIS A 68 -1.806 0.079 5.523 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.475 -1.021 8.435 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.768 -1.789 9.559 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.515 -1.496 10.071 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -1.085 -3.002 10.093 1.00 12.79 C ATOM 1087 CE1 HIS A 68 0.811 -2.473 10.886 1.00 14.75 C ATOM 1088 NE2 HIS A 68 -0.155 -3.405 10.967 1.00 16.30 N ATOM 0 H HIS A 68 0.514 -0.602 6.985 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.529 -2.755 7.091 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.092 -0.001 8.397 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.540 -0.953 8.657 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -1.972 -3.565 9.843 1.00 12.79 H new ATOM 0 HE1 HIS A 68 1.737 -2.527 11.439 1.00 14.75 H new ATOM 0 HE2 HIS A 68 -0.175 -4.234 11.561 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.369 -1.541 5.781 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.287 -0.967 4.758 1.00 3.97 C ATOM 1098 C LEU A 69 -5.637 -0.746 5.393 1.00 5.07 C ATOM 1099 O LEU A 69 -6.221 -1.615 6.041 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.412 -1.949 3.519 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.288 -1.500 2.325 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -4.968 -0.191 1.766 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.229 -2.538 1.188 1.00 9.96 C ATOM 0 H LEU A 69 -3.723 -2.377 6.245 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.891 -0.018 4.397 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.407 -2.142 3.143 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.804 -2.899 3.883 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.289 -1.419 2.750 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -5.641 0.025 0.936 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.085 0.572 2.536 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -3.938 -0.190 1.408 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -5.851 -2.204 0.358 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -4.199 -2.647 0.848 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -5.595 -3.498 1.552 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.081 0.491 5.211 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.303 1.140 5.680 1.00 6.26 C ATOM 1117 C VAL A 70 -8.239 1.267 4.486 1.00 9.22 C ATOM 1118 O VAL A 70 -7.939 1.921 3.465 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.098 2.498 6.265 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -8.394 3.102 6.866 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -5.975 2.509 7.336 1.00 8.54 C ATOM 0 H VAL A 70 -5.524 1.146 4.662 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.707 0.523 6.482 1.00 6.26 H new ATOM 0 HB VAL A 70 -6.793 3.125 5.427 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -8.180 4.089 7.275 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -9.151 3.189 6.086 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -8.764 2.453 7.660 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -5.861 3.517 7.734 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -6.237 1.827 8.145 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -5.037 2.190 6.882 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.375 0.631 4.549 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.283 0.451 3.454 1.00 16.06 C ATOM 1133 C LEU A 71 -11.601 1.105 3.890 1.00 18.09 C ATOM 1134 O LEU A 71 -12.029 0.778 5.026 1.00 19.26 O ATOM 1135 CB LEU A 71 -10.444 -1.038 3.039 1.00 17.10 C ATOM 1136 CG LEU A 71 -9.142 -1.648 2.465 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -9.228 -3.222 2.311 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -8.648 -0.987 1.187 1.00 19.57 C ATOM 0 H LEU A 71 -9.709 0.202 5.412 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.901 0.922 2.548 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -10.760 -1.619 3.905 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.236 -1.119 2.295 1.00 17.10 H new ATOM 0 HG LEU A 71 -8.384 -1.429 3.217 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -8.290 -3.600 1.905 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -9.409 -3.674 3.286 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -10.045 -3.477 1.636 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -7.732 -1.476 0.855 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -9.410 -1.078 0.412 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -8.448 0.068 1.377 1.00 19.57 H new